----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:31:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.863004750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.384520500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.148796150000001 Atomic positions (fractional): *1 P 0.50648660232287 0.22876895296391 0.59751851133661 30.974 2 P 0.49351339767713 0.77123104703609 0.09751851133661 30.974 3 P 0.00648660232287 0.27123104703609 0.59751851133661 30.974 4 P 0.99351339767713 0.72876895296391 0.09751851133661 30.974 *5 P 0.12101515405167 0.56042130305407 0.40237175223327 30.974 6 P 0.87898484594833 0.43957869694593 0.90237175223327 30.974 7 P 0.62101515405167 0.93957869694593 0.40237175223327 30.974 8 P 0.37898484594833 0.06042130305407 0.90237175223327 30.974 *9 Cd 0.34742746653710 0.39929670714024 0.24740972643010 112.411 10 Cd 0.65257253346290 0.60070329285976 0.74740972643010 112.411 11 Cd 0.84742746653710 0.10070329285976 0.24740972643010 112.411 12 Cd 0.15257253346290 0.89929670714024 0.74740972643010 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.863004750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.384520500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.148796150000001 Atomic positions (fractional): *1 P 0.50648660232287 0.22876895296391 0.59751851133661 30.974 > 1 2 P 0.49351339767713 0.77123104703609 0.09751851133661 30.974 > 2 3 P 0.00648660232287 0.27123104703609 0.59751851133661 30.974 > 3 4 P 0.99351339767713 0.72876895296391 0.09751851133661 30.974 > 4 *5 P 0.12101515405167 0.56042130305407 0.40237175223327 30.974 > 5 6 P 0.87898484594833 0.43957869694593 0.90237175223327 30.974 > 6 7 P 0.62101515405167 0.93957869694593 0.40237175223327 30.974 > 7 8 P 0.37898484594833 0.06042130305407 0.90237175223327 30.974 > 8 *9 Cd 0.34742746653710 0.39929670714024 0.24740972643010 112.411 > 9 10 Cd 0.65257253346290 0.60070329285976 0.74740972643010 112.411 > 10 11 Cd 0.84742746653710 0.10070329285976 0.24740972643010 112.411 > 11 12 Cd 0.15257253346290 0.89929670714024 0.74740972643010 112.411 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.726009500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.769041000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.446388450000002 Atomic positions (fractional): *1 P 0.25324330116143 0.11438447648195 0.19917283711220 30.974 > 1 2 P 0.75324330116143 0.11438447648195 0.19917283711220 30.974 > 1 3 P 0.25324330116143 0.61438447648195 0.19917283711220 30.974 > 1 4 P 0.75324330116143 0.61438447648195 0.19917283711220 30.974 > 1 5 P 0.25324330116143 0.11438447648195 0.53250617044554 30.974 > 1 6 P 0.75324330116143 0.11438447648195 0.53250617044554 30.974 > 1 7 P 0.25324330116143 0.61438447648195 0.53250617044554 30.974 > 1 8 P 0.75324330116143 0.61438447648195 0.53250617044554 30.974 > 1 9 P 0.25324330116143 0.11438447648195 0.86583950377887 30.974 > 1 10 P 0.75324330116143 0.11438447648195 0.86583950377887 30.974 > 1 11 P 0.25324330116143 0.61438447648195 0.86583950377887 30.974 > 1 12 P 0.75324330116143 0.61438447648195 0.86583950377887 30.974 > 1 13 P 0.24675669883857 0.38561552351805 0.03250617044554 30.974 > 2 14 P 0.74675669883857 0.38561552351805 0.03250617044554 30.974 > 2 15 P 0.24675669883857 0.88561552351805 0.03250617044554 30.974 > 2 16 P 0.74675669883857 0.88561552351805 0.03250617044554 30.974 > 2 17 P 0.24675669883857 0.38561552351805 0.36583950377887 30.974 > 2 18 P 0.74675669883857 0.38561552351805 0.36583950377887 30.974 > 2 19 P 0.24675669883857 0.88561552351805 0.36583950377887 30.974 > 2 20 P 0.74675669883857 0.88561552351805 0.36583950377887 30.974 > 2 21 P 0.24675669883857 0.38561552351805 0.69917283711220 30.974 > 2 22 P 0.74675669883857 0.38561552351805 0.69917283711220 30.974 > 2 23 P 0.24675669883857 0.88561552351805 0.69917283711220 30.974 > 2 24 P 0.74675669883857 0.88561552351805 0.69917283711220 30.974 > 2 25 P 0.00324330116143 0.13561552351805 0.19917283711220 30.974 > 3 26 P 0.50324330116143 0.13561552351805 0.19917283711220 30.974 > 3 27 P 0.00324330116143 0.63561552351805 0.19917283711220 30.974 > 3 28 P 0.50324330116143 0.63561552351805 0.19917283711220 30.974 > 3 29 P 0.00324330116143 0.13561552351805 0.53250617044554 30.974 > 3 30 P 0.50324330116143 0.13561552351805 0.53250617044554 30.974 > 3 31 P 0.00324330116143 0.63561552351805 0.53250617044554 30.974 > 3 32 P 0.50324330116143 0.63561552351805 0.53250617044554 30.974 > 3 33 P 0.00324330116143 0.13561552351805 0.86583950377887 30.974 > 3 34 P 0.50324330116143 0.13561552351805 0.86583950377887 30.974 > 3 35 P 0.00324330116143 0.63561552351805 0.86583950377887 30.974 > 3 36 P 0.50324330116143 0.63561552351805 0.86583950377887 30.974 > 3 37 P 0.49675669883857 0.36438447648195 0.03250617044554 30.974 > 4 38 P 0.99675669883857 0.36438447648195 0.03250617044554 30.974 > 4 39 P 0.49675669883857 0.86438447648195 0.03250617044554 30.974 > 4 40 P 0.99675669883857 0.86438447648195 0.03250617044554 30.974 > 4 41 P 0.49675669883857 0.36438447648195 0.36583950377887 30.974 > 4 42 P 0.99675669883857 0.36438447648195 0.36583950377887 30.974 > 4 43 P 0.49675669883857 0.86438447648195 0.36583950377887 30.974 > 4 44 P 0.99675669883857 0.86438447648195 0.36583950377887 30.974 > 4 45 P 0.49675669883857 0.36438447648195 0.69917283711220 30.974 > 4 46 P 0.99675669883857 0.36438447648195 0.69917283711220 30.974 > 4 47 P 0.49675669883857 0.86438447648195 0.69917283711220 30.974 > 4 48 P 0.99675669883857 0.86438447648195 0.69917283711220 30.974 > 4 *49 P 0.06050757702584 0.28021065152704 0.13412391741109 30.974 > 5 50 P 0.56050757702584 0.28021065152704 0.13412391741109 30.974 > 5 51 P 0.06050757702584 0.78021065152704 0.13412391741109 30.974 > 5 52 P 0.56050757702584 0.78021065152704 0.13412391741109 30.974 > 5 53 P 0.06050757702584 0.28021065152704 0.46745725074442 30.974 > 5 54 P 0.56050757702584 0.28021065152704 0.46745725074442 30.974 > 5 55 P 0.06050757702584 0.78021065152704 0.46745725074442 30.974 > 5 56 P 0.56050757702584 0.78021065152704 0.46745725074442 30.974 > 5 57 P 0.06050757702584 0.28021065152704 0.80079058407776 30.974 > 5 58 P 0.56050757702584 0.28021065152704 0.80079058407776 30.974 > 5 59 P 0.06050757702584 0.78021065152704 0.80079058407776 30.974 > 5 60 P 0.56050757702584 0.78021065152704 0.80079058407776 30.974 > 5 61 P 0.43949242297416 0.21978934847296 0.30079058407776 30.974 > 6 62 P 0.93949242297416 0.21978934847296 0.30079058407776 30.974 > 6 63 P 0.43949242297416 0.71978934847296 0.30079058407776 30.974 > 6 64 P 0.93949242297416 0.71978934847296 0.30079058407776 30.974 > 6 65 P 0.43949242297416 0.21978934847296 0.63412391741109 30.974 > 6 66 P 0.93949242297416 0.21978934847296 0.63412391741109 30.974 > 6 67 P 0.43949242297416 0.71978934847296 0.63412391741109 30.974 > 6 68 P 0.93949242297416 0.71978934847296 0.63412391741109 30.974 > 6 69 P 0.43949242297416 0.21978934847296 0.96745725074442 30.974 > 6 70 P 0.93949242297416 0.21978934847296 0.96745725074442 30.974 > 6 71 P 0.43949242297416 0.71978934847296 0.96745725074442 30.974 > 6 72 P 0.93949242297416 0.71978934847296 0.96745725074442 30.974 > 6 73 P 0.31050757702584 0.46978934847296 0.13412391741109 30.974 > 7 74 P 0.81050757702584 0.46978934847296 0.13412391741109 30.974 > 7 75 P 0.31050757702584 0.96978934847296 0.13412391741109 30.974 > 7 76 P 0.81050757702584 0.96978934847296 0.13412391741109 30.974 > 7 77 P 0.31050757702584 0.46978934847296 0.46745725074442 30.974 > 7 78 P 0.81050757702584 0.46978934847296 0.46745725074442 30.974 > 7 79 P 0.31050757702584 0.96978934847296 0.46745725074442 30.974 > 7 80 P 0.81050757702584 0.96978934847296 0.46745725074442 30.974 > 7 81 P 0.31050757702584 0.46978934847296 0.80079058407776 30.974 > 7 82 P 0.81050757702584 0.46978934847296 0.80079058407776 30.974 > 7 83 P 0.31050757702584 0.96978934847296 0.80079058407776 30.974 > 7 84 P 0.81050757702584 0.96978934847296 0.80079058407776 30.974 > 7 85 P 0.18949242297416 0.03021065152704 0.30079058407776 30.974 > 8 86 P 0.68949242297416 0.03021065152704 0.30079058407776 30.974 > 8 87 P 0.18949242297416 0.53021065152704 0.30079058407776 30.974 > 8 88 P 0.68949242297416 0.53021065152704 0.30079058407776 30.974 > 8 89 P 0.18949242297416 0.03021065152704 0.63412391741109 30.974 > 8 90 P 0.68949242297416 0.03021065152704 0.63412391741109 30.974 > 8 91 P 0.18949242297416 0.53021065152704 0.63412391741109 30.974 > 8 92 P 0.68949242297416 0.53021065152704 0.63412391741109 30.974 > 8 93 P 0.18949242297416 0.03021065152704 0.96745725074442 30.974 > 8 94 P 0.68949242297416 0.03021065152704 0.96745725074442 30.974 > 8 95 P 0.18949242297416 0.53021065152704 0.96745725074442 30.974 > 8 96 P 0.68949242297416 0.53021065152704 0.96745725074442 30.974 > 8 *97 Cd 0.17371373326855 0.19964835357012 0.08246990881003 112.411 > 9 98 Cd 0.67371373326855 0.19964835357012 0.08246990881003 112.411 > 9 99 Cd 0.17371373326855 0.69964835357012 0.08246990881003 112.411 > 9 100 Cd 0.67371373326855 0.69964835357012 0.08246990881003 112.411 > 9 101 Cd 0.17371373326855 0.19964835357012 0.41580324214337 112.411 > 9 102 Cd 0.67371373326855 0.19964835357012 0.41580324214337 112.411 > 9 103 Cd 0.17371373326855 0.69964835357012 0.41580324214337 112.411 > 9 104 Cd 0.67371373326855 0.69964835357012 0.41580324214337 112.411 > 9 105 Cd 0.17371373326855 0.19964835357012 0.74913657547670 112.411 > 9 106 Cd 0.67371373326855 0.19964835357012 0.74913657547670 112.411 > 9 107 Cd 0.17371373326855 0.69964835357012 0.74913657547670 112.411 > 9 108 Cd 0.67371373326855 0.69964835357012 0.74913657547670 112.411 > 9 109 Cd 0.32628626673145 0.30035164642988 0.24913657547670 112.411 > 10 110 Cd 0.82628626673145 0.30035164642988 0.24913657547670 112.411 > 10 111 Cd 0.32628626673145 0.80035164642988 0.24913657547670 112.411 > 10 112 Cd 0.82628626673145 0.80035164642988 0.24913657547670 112.411 > 10 113 Cd 0.32628626673145 0.30035164642988 0.58246990881003 112.411 > 10 114 Cd 0.82628626673145 0.30035164642988 0.58246990881003 112.411 > 10 115 Cd 0.32628626673145 0.80035164642988 0.58246990881003 112.411 > 10 116 Cd 0.82628626673145 0.80035164642988 0.58246990881003 112.411 > 10 117 Cd 0.32628626673145 0.30035164642988 0.91580324214337 112.411 > 10 118 Cd 0.82628626673145 0.30035164642988 0.91580324214337 112.411 > 10 119 Cd 0.32628626673145 0.80035164642988 0.91580324214337 112.411 > 10 120 Cd 0.82628626673145 0.80035164642988 0.91580324214337 112.411 > 10 121 Cd 0.42371373326855 0.05035164642988 0.08246990881003 112.411 > 11 122 Cd 0.92371373326855 0.05035164642988 0.08246990881003 112.411 > 11 123 Cd 0.42371373326855 0.55035164642988 0.08246990881003 112.411 > 11 124 Cd 0.92371373326855 0.55035164642988 0.08246990881003 112.411 > 11 125 Cd 0.42371373326855 0.05035164642988 0.41580324214337 112.411 > 11 126 Cd 0.92371373326855 0.05035164642988 0.41580324214337 112.411 > 11 127 Cd 0.42371373326855 0.55035164642988 0.41580324214337 112.411 > 11 128 Cd 0.92371373326855 0.55035164642988 0.41580324214337 112.411 > 11 129 Cd 0.42371373326855 0.05035164642988 0.74913657547670 112.411 > 11 130 Cd 0.92371373326855 0.05035164642988 0.74913657547670 112.411 > 11 131 Cd 0.42371373326855 0.55035164642988 0.74913657547670 112.411 > 11 132 Cd 0.92371373326855 0.55035164642988 0.74913657547670 112.411 > 11 133 Cd 0.07628626673145 0.44964835357012 0.24913657547670 112.411 > 12 134 Cd 0.57628626673145 0.44964835357012 0.24913657547670 112.411 > 12 135 Cd 0.07628626673145 0.94964835357012 0.24913657547670 112.411 > 12 136 Cd 0.57628626673145 0.94964835357012 0.24913657547670 112.411 > 12 137 Cd 0.07628626673145 0.44964835357012 0.58246990881003 112.411 > 12 138 Cd 0.57628626673145 0.44964835357012 0.58246990881003 112.411 > 12 139 Cd 0.07628626673145 0.94964835357012 0.58246990881003 112.411 > 12 140 Cd 0.57628626673145 0.94964835357012 0.58246990881003 112.411 > 12 141 Cd 0.07628626673145 0.44964835357012 0.91580324214337 112.411 > 12 142 Cd 0.57628626673145 0.44964835357012 0.91580324214337 112.411 > 12 143 Cd 0.07628626673145 0.94964835357012 0.91580324214337 112.411 > 12 144 Cd 0.57628626673145 0.94964835357012 0.91580324214337 112.411 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.9422421 0.0000000 0.0000000 0.0000000 10.2943557 0.0000000 0.0000000 0.0000000 10.2378409 -------------------------- Born effective charges -------------------------- 1 P -0.9098566 -0.4120470 -0.3680249 0.0976600 -1.2612187 0.3516531 -0.4490509 -0.0520131 -0.7716412 2 P -0.9098566 -0.4120470 0.3680249 0.0976600 -1.2612187 -0.3516531 0.4490509 0.0520131 -0.7716412 3 P -0.9098566 0.4120470 -0.3680249 -0.0976600 -1.2612187 -0.3516531 -0.4490509 0.0520131 -0.7716412 4 P -0.9098566 0.4120470 0.3680249 -0.0976600 -1.2612187 0.3516531 0.4490509 -0.0520131 -0.7716412 5 P -0.9969188 -0.1780619 -0.1250484 0.2422872 -0.6658756 -0.5673684 0.2647229 -0.5527142 -0.5723286 6 P -0.9969188 -0.1780619 0.1250484 0.2422872 -0.6658756 0.5673684 -0.2647229 0.5527142 -0.5723286 7 P -0.9969188 0.1780619 -0.1250484 -0.2422872 -0.6658756 0.5673684 0.2647229 0.5527142 -0.5723286 8 P -0.9969188 0.1780619 0.1250484 -0.2422872 -0.6658756 -0.5673684 -0.2647229 -0.5527142 -0.5723286 9 Cd 1.9067754 -0.0737945 -0.3874171 -0.1639446 1.9270943 -0.1139414 -0.1588420 0.0992586 1.3439697 10 Cd 1.9067754 -0.0737945 0.3874171 -0.1639446 1.9270943 0.1139414 0.1588420 -0.0992586 1.3439697 11 Cd 1.9067754 0.0737945 -0.3874171 0.1639446 1.9270943 0.1139414 -0.1588420 -0.0992586 1.3439697 12 Cd 1.9067754 0.0737945 0.3874171 0.1639446 1.9270943 -0.1139414 0.1588420 0.0992586 1.3439697 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1980 Number of blocks in projector: 1980 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: 432 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 228 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 228 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 228 Use standard eigh solver. Tree of FC basis block matrices: - (1980, 1953), data: False |-- (228, 225), data: True |-- (228, 225), data: True |-- (228, 225), data: True |-- (432, 426), data: True |-- (432, 426), data: True |-- (432, 426), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 400 - Time: 4.588 Solver_block: 200 / 400 - Time: 4.570 Solver_block: 300 / 400 - Time: 4.555 Solver_block: 400 / 400 - Time: 4.657 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 18.508 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1980 Number of blocks in projector: 1980 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: 432 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 228 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 228 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 228 Use standard eigh solver. Tree of FC basis block matrices: - (1980, 1953), data: False |-- (228, 225), data: True |-- (228, 225), data: True |-- (228, 225), data: True |-- (432, 426), data: True |-- (432, 426), data: True |-- (432, 426), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:32:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:32:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.863004750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.384520500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.148796150000001 Atomic positions (fractional): 1 P 0.50648660232287 0.22876895296391 0.59751851133661 30.974 2 P 0.49351339767713 0.77123104703609 0.09751851133661 30.974 3 P 0.00648660232287 0.27123104703609 0.59751851133661 30.974 4 P 0.99351339767713 0.72876895296391 0.09751851133661 30.974 5 P 0.12101515405167 0.56042130305407 0.40237175223327 30.974 6 P 0.87898484594833 0.43957869694593 0.90237175223327 30.974 7 P 0.62101515405167 0.93957869694593 0.40237175223327 30.974 8 P 0.37898484594833 0.06042130305407 0.90237175223327 30.974 9 Cd 0.34742746653710 0.39929670714024 0.24740972643010 112.411 10 Cd 0.65257253346290 0.60070329285976 0.74740972643010 112.411 11 Cd 0.84742746653710 0.10070329285976 0.24740972643010 112.411 12 Cd 0.15257253346290 0.89929670714024 0.74740972643010 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.726009500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.769041000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.446388450000002 Atomic positions (fractional): 1 P 0.25324330116143 0.11438447648195 0.19917283711220 30.974 > 1 2 P 0.75324330116143 0.11438447648195 0.19917283711220 30.974 > 1 3 P 0.25324330116143 0.61438447648195 0.19917283711220 30.974 > 1 4 P 0.75324330116143 0.61438447648195 0.19917283711220 30.974 > 1 5 P 0.25324330116143 0.11438447648195 0.53250617044554 30.974 > 1 6 P 0.75324330116143 0.11438447648195 0.53250617044554 30.974 > 1 7 P 0.25324330116143 0.61438447648195 0.53250617044554 30.974 > 1 8 P 0.75324330116143 0.61438447648195 0.53250617044554 30.974 > 1 9 P 0.25324330116143 0.11438447648195 0.86583950377887 30.974 > 1 10 P 0.75324330116143 0.11438447648195 0.86583950377887 30.974 > 1 11 P 0.25324330116143 0.61438447648195 0.86583950377887 30.974 > 1 12 P 0.75324330116143 0.61438447648195 0.86583950377887 30.974 > 1 13 P 0.24675669883857 0.38561552351805 0.03250617044554 30.974 > 13 14 P 0.74675669883857 0.38561552351805 0.03250617044554 30.974 > 13 15 P 0.24675669883857 0.88561552351805 0.03250617044554 30.974 > 13 16 P 0.74675669883857 0.88561552351805 0.03250617044554 30.974 > 13 17 P 0.24675669883857 0.38561552351805 0.36583950377887 30.974 > 13 18 P 0.74675669883857 0.38561552351805 0.36583950377887 30.974 > 13 19 P 0.24675669883857 0.88561552351805 0.36583950377887 30.974 > 13 20 P 0.74675669883857 0.88561552351805 0.36583950377887 30.974 > 13 21 P 0.24675669883857 0.38561552351805 0.69917283711220 30.974 > 13 22 P 0.74675669883857 0.38561552351805 0.69917283711220 30.974 > 13 23 P 0.24675669883857 0.88561552351805 0.69917283711220 30.974 > 13 24 P 0.74675669883857 0.88561552351805 0.69917283711220 30.974 > 13 25 P 0.00324330116143 0.13561552351805 0.19917283711220 30.974 > 25 26 P 0.50324330116143 0.13561552351805 0.19917283711220 30.974 > 25 27 P 0.00324330116143 0.63561552351805 0.19917283711220 30.974 > 25 28 P 0.50324330116143 0.63561552351805 0.19917283711220 30.974 > 25 29 P 0.00324330116143 0.13561552351805 0.53250617044554 30.974 > 25 30 P 0.50324330116143 0.13561552351805 0.53250617044554 30.974 > 25 31 P 0.00324330116143 0.63561552351805 0.53250617044554 30.974 > 25 32 P 0.50324330116143 0.63561552351805 0.53250617044554 30.974 > 25 33 P 0.00324330116143 0.13561552351805 0.86583950377887 30.974 > 25 34 P 0.50324330116143 0.13561552351805 0.86583950377887 30.974 > 25 35 P 0.00324330116143 0.63561552351805 0.86583950377887 30.974 > 25 36 P 0.50324330116143 0.63561552351805 0.86583950377887 30.974 > 25 37 P 0.49675669883857 0.36438447648195 0.03250617044554 30.974 > 37 38 P 0.99675669883857 0.36438447648195 0.03250617044554 30.974 > 37 39 P 0.49675669883857 0.86438447648195 0.03250617044554 30.974 > 37 40 P 0.99675669883857 0.86438447648195 0.03250617044554 30.974 > 37 41 P 0.49675669883857 0.36438447648195 0.36583950377887 30.974 > 37 42 P 0.99675669883857 0.36438447648195 0.36583950377887 30.974 > 37 43 P 0.49675669883857 0.86438447648195 0.36583950377887 30.974 > 37 44 P 0.99675669883857 0.86438447648195 0.36583950377887 30.974 > 37 45 P 0.49675669883857 0.36438447648195 0.69917283711220 30.974 > 37 46 P 0.99675669883857 0.36438447648195 0.69917283711220 30.974 > 37 47 P 0.49675669883857 0.86438447648195 0.69917283711220 30.974 > 37 48 P 0.99675669883857 0.86438447648195 0.69917283711220 30.974 > 37 49 P 0.06050757702584 0.28021065152704 0.13412391741109 30.974 > 49 50 P 0.56050757702584 0.28021065152704 0.13412391741109 30.974 > 49 51 P 0.06050757702584 0.78021065152704 0.13412391741109 30.974 > 49 52 P 0.56050757702584 0.78021065152704 0.13412391741109 30.974 > 49 53 P 0.06050757702584 0.28021065152704 0.46745725074442 30.974 > 49 54 P 0.56050757702584 0.28021065152704 0.46745725074442 30.974 > 49 55 P 0.06050757702584 0.78021065152704 0.46745725074442 30.974 > 49 56 P 0.56050757702584 0.78021065152704 0.46745725074442 30.974 > 49 57 P 0.06050757702584 0.28021065152704 0.80079058407776 30.974 > 49 58 P 0.56050757702584 0.28021065152704 0.80079058407776 30.974 > 49 59 P 0.06050757702584 0.78021065152704 0.80079058407776 30.974 > 49 60 P 0.56050757702584 0.78021065152704 0.80079058407776 30.974 > 49 61 P 0.43949242297416 0.21978934847296 0.30079058407776 30.974 > 61 62 P 0.93949242297416 0.21978934847296 0.30079058407776 30.974 > 61 63 P 0.43949242297416 0.71978934847296 0.30079058407776 30.974 > 61 64 P 0.93949242297416 0.71978934847296 0.30079058407776 30.974 > 61 65 P 0.43949242297416 0.21978934847296 0.63412391741109 30.974 > 61 66 P 0.93949242297416 0.21978934847296 0.63412391741109 30.974 > 61 67 P 0.43949242297416 0.71978934847296 0.63412391741109 30.974 > 61 68 P 0.93949242297416 0.71978934847296 0.63412391741109 30.974 > 61 69 P 0.43949242297416 0.21978934847296 0.96745725074442 30.974 > 61 70 P 0.93949242297416 0.21978934847296 0.96745725074442 30.974 > 61 71 P 0.43949242297416 0.71978934847296 0.96745725074442 30.974 > 61 72 P 0.93949242297416 0.71978934847296 0.96745725074442 30.974 > 61 73 P 0.31050757702584 0.46978934847296 0.13412391741109 30.974 > 73 74 P 0.81050757702584 0.46978934847296 0.13412391741109 30.974 > 73 75 P 0.31050757702584 0.96978934847296 0.13412391741109 30.974 > 73 76 P 0.81050757702584 0.96978934847296 0.13412391741109 30.974 > 73 77 P 0.31050757702584 0.46978934847296 0.46745725074442 30.974 > 73 78 P 0.81050757702584 0.46978934847296 0.46745725074442 30.974 > 73 79 P 0.31050757702584 0.96978934847296 0.46745725074442 30.974 > 73 80 P 0.81050757702584 0.96978934847296 0.46745725074442 30.974 > 73 81 P 0.31050757702584 0.46978934847296 0.80079058407776 30.974 > 73 82 P 0.81050757702584 0.46978934847296 0.80079058407776 30.974 > 73 83 P 0.31050757702584 0.96978934847296 0.80079058407776 30.974 > 73 84 P 0.81050757702584 0.96978934847296 0.80079058407776 30.974 > 73 85 P 0.18949242297416 0.03021065152704 0.30079058407776 30.974 > 85 86 P 0.68949242297416 0.03021065152704 0.30079058407776 30.974 > 85 87 P 0.18949242297416 0.53021065152704 0.30079058407776 30.974 > 85 88 P 0.68949242297416 0.53021065152704 0.30079058407776 30.974 > 85 89 P 0.18949242297416 0.03021065152704 0.63412391741109 30.974 > 85 90 P 0.68949242297416 0.03021065152704 0.63412391741109 30.974 > 85 91 P 0.18949242297416 0.53021065152704 0.63412391741109 30.974 > 85 92 P 0.68949242297416 0.53021065152704 0.63412391741109 30.974 > 85 93 P 0.18949242297416 0.03021065152704 0.96745725074442 30.974 > 85 94 P 0.68949242297416 0.03021065152704 0.96745725074442 30.974 > 85 95 P 0.18949242297416 0.53021065152704 0.96745725074442 30.974 > 85 96 P 0.68949242297416 0.53021065152704 0.96745725074442 30.974 > 85 97 Cd 0.17371373326855 0.19964835357012 0.08246990881003 112.411 > 97 98 Cd 0.67371373326855 0.19964835357012 0.08246990881003 112.411 > 97 99 Cd 0.17371373326855 0.69964835357012 0.08246990881003 112.411 > 97 100 Cd 0.67371373326855 0.69964835357012 0.08246990881003 112.411 > 97 101 Cd 0.17371373326855 0.19964835357012 0.41580324214337 112.411 > 97 102 Cd 0.67371373326855 0.19964835357012 0.41580324214337 112.411 > 97 103 Cd 0.17371373326855 0.69964835357012 0.41580324214337 112.411 > 97 104 Cd 0.67371373326855 0.69964835357012 0.41580324214337 112.411 > 97 105 Cd 0.17371373326855 0.19964835357012 0.74913657547670 112.411 > 97 106 Cd 0.67371373326855 0.19964835357012 0.74913657547670 112.411 > 97 107 Cd 0.17371373326855 0.69964835357012 0.74913657547670 112.411 > 97 108 Cd 0.67371373326855 0.69964835357012 0.74913657547670 112.411 > 97 109 Cd 0.32628626673145 0.30035164642988 0.24913657547670 112.411 > 109 110 Cd 0.82628626673145 0.30035164642988 0.24913657547670 112.411 > 109 111 Cd 0.32628626673145 0.80035164642988 0.24913657547670 112.411 > 109 112 Cd 0.82628626673145 0.80035164642988 0.24913657547670 112.411 > 109 113 Cd 0.32628626673145 0.30035164642988 0.58246990881003 112.411 > 109 114 Cd 0.82628626673145 0.30035164642988 0.58246990881003 112.411 > 109 115 Cd 0.32628626673145 0.80035164642988 0.58246990881003 112.411 > 109 116 Cd 0.82628626673145 0.80035164642988 0.58246990881003 112.411 > 109 117 Cd 0.32628626673145 0.30035164642988 0.91580324214337 112.411 > 109 118 Cd 0.82628626673145 0.30035164642988 0.91580324214337 112.411 > 109 119 Cd 0.32628626673145 0.80035164642988 0.91580324214337 112.411 > 109 120 Cd 0.82628626673145 0.80035164642988 0.91580324214337 112.411 > 109 121 Cd 0.42371373326855 0.05035164642988 0.08246990881003 112.411 > 121 122 Cd 0.92371373326855 0.05035164642988 0.08246990881003 112.411 > 121 123 Cd 0.42371373326855 0.55035164642988 0.08246990881003 112.411 > 121 124 Cd 0.92371373326855 0.55035164642988 0.08246990881003 112.411 > 121 125 Cd 0.42371373326855 0.05035164642988 0.41580324214337 112.411 > 121 126 Cd 0.92371373326855 0.05035164642988 0.41580324214337 112.411 > 121 127 Cd 0.42371373326855 0.55035164642988 0.41580324214337 112.411 > 121 128 Cd 0.92371373326855 0.55035164642988 0.41580324214337 112.411 > 121 129 Cd 0.42371373326855 0.05035164642988 0.74913657547670 112.411 > 121 130 Cd 0.92371373326855 0.05035164642988 0.74913657547670 112.411 > 121 131 Cd 0.42371373326855 0.55035164642988 0.74913657547670 112.411 > 121 132 Cd 0.92371373326855 0.55035164642988 0.74913657547670 112.411 > 121 133 Cd 0.07628626673145 0.44964835357012 0.24913657547670 112.411 > 133 134 Cd 0.57628626673145 0.44964835357012 0.24913657547670 112.411 > 133 135 Cd 0.07628626673145 0.94964835357012 0.24913657547670 112.411 > 133 136 Cd 0.57628626673145 0.94964835357012 0.24913657547670 112.411 > 133 137 Cd 0.07628626673145 0.44964835357012 0.58246990881003 112.411 > 133 138 Cd 0.57628626673145 0.44964835357012 0.58246990881003 112.411 > 133 139 Cd 0.07628626673145 0.94964835357012 0.58246990881003 112.411 > 133 140 Cd 0.57628626673145 0.94964835357012 0.58246990881003 112.411 > 133 141 Cd 0.07628626673145 0.44964835357012 0.91580324214337 112.411 > 133 142 Cd 0.57628626673145 0.44964835357012 0.91580324214337 112.411 > 133 143 Cd 0.07628626673145 0.94964835357012 0.91580324214337 112.411 > 133 144 Cd 0.57628626673145 0.94964835357012 0.91580324214337 112.411 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.9422421 0.0000000 0.0000000 0.0000000 10.2943557 0.0000000 0.0000000 0.0000000 10.2378409 -------------------------- Born effective charges -------------------------- 1 P -0.9098566 -0.4120470 -0.3680249 0.0976600 -1.2612187 0.3516531 -0.4490509 -0.0520131 -0.7716412 2 P -0.9098566 -0.4120470 0.3680249 0.0976600 -1.2612187 -0.3516531 0.4490509 0.0520131 -0.7716412 3 P -0.9098566 0.4120470 -0.3680249 -0.0976600 -1.2612187 -0.3516531 -0.4490509 0.0520131 -0.7716412 4 P -0.9098566 0.4120470 0.3680249 -0.0976600 -1.2612187 0.3516531 0.4490509 -0.0520131 -0.7716412 5 P -0.9969188 -0.1780619 -0.1250484 0.2422872 -0.6658756 -0.5673684 0.2647229 -0.5527142 -0.5723286 6 P -0.9969188 -0.1780619 0.1250484 0.2422872 -0.6658756 0.5673684 -0.2647229 0.5527142 -0.5723286 7 P -0.9969188 0.1780619 -0.1250484 -0.2422872 -0.6658756 0.5673684 0.2647229 0.5527142 -0.5723286 8 P -0.9969188 0.1780619 0.1250484 -0.2422872 -0.6658756 -0.5673684 -0.2647229 -0.5527142 -0.5723286 9 Cd 1.9067754 -0.0737945 -0.3874171 -0.1639446 1.9270943 -0.1139414 -0.1588420 0.0992586 1.3439697 10 Cd 1.9067754 -0.0737945 0.3874171 -0.1639446 1.9270943 0.1139414 0.1588420 -0.0992586 1.3439697 11 Cd 1.9067754 0.0737945 -0.3874171 0.1639446 1.9270943 0.1139414 -0.1588420 -0.0992586 1.3439697 12 Cd 1.9067754 0.0737945 0.3874171 0.1639446 1.9270943 -0.1139414 0.1588420 0.0992586 1.3439697 ---------------------------------------------------------------------------- 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[ 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[ 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 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:32:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:32:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.863004750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.384520500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.148796150000001 Atomic positions (fractional): 1 P 0.50648660232287 0.22876895296391 0.59751851133661 30.974 2 P 0.49351339767713 0.77123104703609 0.09751851133661 30.974 3 P 0.00648660232287 0.27123104703609 0.59751851133661 30.974 4 P 0.99351339767713 0.72876895296391 0.09751851133661 30.974 5 P 0.12101515405167 0.56042130305407 0.40237175223327 30.974 6 P 0.87898484594833 0.43957869694593 0.90237175223327 30.974 7 P 0.62101515405167 0.93957869694593 0.40237175223327 30.974 8 P 0.37898484594833 0.06042130305407 0.90237175223327 30.974 9 Cd 0.34742746653710 0.39929670714024 0.24740972643010 112.411 10 Cd 0.65257253346290 0.60070329285976 0.74740972643010 112.411 11 Cd 0.84742746653710 0.10070329285976 0.24740972643010 112.411 12 Cd 0.15257253346290 0.89929670714024 0.74740972643010 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.726009500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.769041000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.446388450000002 Atomic positions (fractional): 1 P 0.25324330116143 0.11438447648195 0.19917283711220 30.974 > 1 2 P 0.75324330116143 0.11438447648195 0.19917283711220 30.974 > 1 3 P 0.25324330116143 0.61438447648195 0.19917283711220 30.974 > 1 4 P 0.75324330116143 0.61438447648195 0.19917283711220 30.974 > 1 5 P 0.25324330116143 0.11438447648195 0.53250617044554 30.974 > 1 6 P 0.75324330116143 0.11438447648195 0.53250617044554 30.974 > 1 7 P 0.25324330116143 0.61438447648195 0.53250617044554 30.974 > 1 8 P 0.75324330116143 0.61438447648195 0.53250617044554 30.974 > 1 9 P 0.25324330116143 0.11438447648195 0.86583950377887 30.974 > 1 10 P 0.75324330116143 0.11438447648195 0.86583950377887 30.974 > 1 11 P 0.25324330116143 0.61438447648195 0.86583950377887 30.974 > 1 12 P 0.75324330116143 0.61438447648195 0.86583950377887 30.974 > 1 13 P 0.24675669883857 0.38561552351805 0.03250617044554 30.974 > 13 14 P 0.74675669883857 0.38561552351805 0.03250617044554 30.974 > 13 15 P 0.24675669883857 0.88561552351805 0.03250617044554 30.974 > 13 16 P 0.74675669883857 0.88561552351805 0.03250617044554 30.974 > 13 17 P 0.24675669883857 0.38561552351805 0.36583950377887 30.974 > 13 18 P 0.74675669883857 0.38561552351805 0.36583950377887 30.974 > 13 19 P 0.24675669883857 0.88561552351805 0.36583950377887 30.974 > 13 20 P 0.74675669883857 0.88561552351805 0.36583950377887 30.974 > 13 21 P 0.24675669883857 0.38561552351805 0.69917283711220 30.974 > 13 22 P 0.74675669883857 0.38561552351805 0.69917283711220 30.974 > 13 23 P 0.24675669883857 0.88561552351805 0.69917283711220 30.974 > 13 24 P 0.74675669883857 0.88561552351805 0.69917283711220 30.974 > 13 25 P 0.00324330116143 0.13561552351805 0.19917283711220 30.974 > 25 26 P 0.50324330116143 0.13561552351805 0.19917283711220 30.974 > 25 27 P 0.00324330116143 0.63561552351805 0.19917283711220 30.974 > 25 28 P 0.50324330116143 0.63561552351805 0.19917283711220 30.974 > 25 29 P 0.00324330116143 0.13561552351805 0.53250617044554 30.974 > 25 30 P 0.50324330116143 0.13561552351805 0.53250617044554 30.974 > 25 31 P 0.00324330116143 0.63561552351805 0.53250617044554 30.974 > 25 32 P 0.50324330116143 0.63561552351805 0.53250617044554 30.974 > 25 33 P 0.00324330116143 0.13561552351805 0.86583950377887 30.974 > 25 34 P 0.50324330116143 0.13561552351805 0.86583950377887 30.974 > 25 35 P 0.00324330116143 0.63561552351805 0.86583950377887 30.974 > 25 36 P 0.50324330116143 0.63561552351805 0.86583950377887 30.974 > 25 37 P 0.49675669883857 0.36438447648195 0.03250617044554 30.974 > 37 38 P 0.99675669883857 0.36438447648195 0.03250617044554 30.974 > 37 39 P 0.49675669883857 0.86438447648195 0.03250617044554 30.974 > 37 40 P 0.99675669883857 0.86438447648195 0.03250617044554 30.974 > 37 41 P 0.49675669883857 0.36438447648195 0.36583950377887 30.974 > 37 42 P 0.99675669883857 0.36438447648195 0.36583950377887 30.974 > 37 43 P 0.49675669883857 0.86438447648195 0.36583950377887 30.974 > 37 44 P 0.99675669883857 0.86438447648195 0.36583950377887 30.974 > 37 45 P 0.49675669883857 0.36438447648195 0.69917283711220 30.974 > 37 46 P 0.99675669883857 0.36438447648195 0.69917283711220 30.974 > 37 47 P 0.49675669883857 0.86438447648195 0.69917283711220 30.974 > 37 48 P 0.99675669883857 0.86438447648195 0.69917283711220 30.974 > 37 49 P 0.06050757702584 0.28021065152704 0.13412391741109 30.974 > 49 50 P 0.56050757702584 0.28021065152704 0.13412391741109 30.974 > 49 51 P 0.06050757702584 0.78021065152704 0.13412391741109 30.974 > 49 52 P 0.56050757702584 0.78021065152704 0.13412391741109 30.974 > 49 53 P 0.06050757702584 0.28021065152704 0.46745725074442 30.974 > 49 54 P 0.56050757702584 0.28021065152704 0.46745725074442 30.974 > 49 55 P 0.06050757702584 0.78021065152704 0.46745725074442 30.974 > 49 56 P 0.56050757702584 0.78021065152704 0.46745725074442 30.974 > 49 57 P 0.06050757702584 0.28021065152704 0.80079058407776 30.974 > 49 58 P 0.56050757702584 0.28021065152704 0.80079058407776 30.974 > 49 59 P 0.06050757702584 0.78021065152704 0.80079058407776 30.974 > 49 60 P 0.56050757702584 0.78021065152704 0.80079058407776 30.974 > 49 61 P 0.43949242297416 0.21978934847296 0.30079058407776 30.974 > 61 62 P 0.93949242297416 0.21978934847296 0.30079058407776 30.974 > 61 63 P 0.43949242297416 0.71978934847296 0.30079058407776 30.974 > 61 64 P 0.93949242297416 0.71978934847296 0.30079058407776 30.974 > 61 65 P 0.43949242297416 0.21978934847296 0.63412391741109 30.974 > 61 66 P 0.93949242297416 0.21978934847296 0.63412391741109 30.974 > 61 67 P 0.43949242297416 0.71978934847296 0.63412391741109 30.974 > 61 68 P 0.93949242297416 0.71978934847296 0.63412391741109 30.974 > 61 69 P 0.43949242297416 0.21978934847296 0.96745725074442 30.974 > 61 70 P 0.93949242297416 0.21978934847296 0.96745725074442 30.974 > 61 71 P 0.43949242297416 0.71978934847296 0.96745725074442 30.974 > 61 72 P 0.93949242297416 0.71978934847296 0.96745725074442 30.974 > 61 73 P 0.31050757702584 0.46978934847296 0.13412391741109 30.974 > 73 74 P 0.81050757702584 0.46978934847296 0.13412391741109 30.974 > 73 75 P 0.31050757702584 0.96978934847296 0.13412391741109 30.974 > 73 76 P 0.81050757702584 0.96978934847296 0.13412391741109 30.974 > 73 77 P 0.31050757702584 0.46978934847296 0.46745725074442 30.974 > 73 78 P 0.81050757702584 0.46978934847296 0.46745725074442 30.974 > 73 79 P 0.31050757702584 0.96978934847296 0.46745725074442 30.974 > 73 80 P 0.81050757702584 0.96978934847296 0.46745725074442 30.974 > 73 81 P 0.31050757702584 0.46978934847296 0.80079058407776 30.974 > 73 82 P 0.81050757702584 0.46978934847296 0.80079058407776 30.974 > 73 83 P 0.31050757702584 0.96978934847296 0.80079058407776 30.974 > 73 84 P 0.81050757702584 0.96978934847296 0.80079058407776 30.974 > 73 85 P 0.18949242297416 0.03021065152704 0.30079058407776 30.974 > 85 86 P 0.68949242297416 0.03021065152704 0.30079058407776 30.974 > 85 87 P 0.18949242297416 0.53021065152704 0.30079058407776 30.974 > 85 88 P 0.68949242297416 0.53021065152704 0.30079058407776 30.974 > 85 89 P 0.18949242297416 0.03021065152704 0.63412391741109 30.974 > 85 90 P 0.68949242297416 0.03021065152704 0.63412391741109 30.974 > 85 91 P 0.18949242297416 0.53021065152704 0.63412391741109 30.974 > 85 92 P 0.68949242297416 0.53021065152704 0.63412391741109 30.974 > 85 93 P 0.18949242297416 0.03021065152704 0.96745725074442 30.974 > 85 94 P 0.68949242297416 0.03021065152704 0.96745725074442 30.974 > 85 95 P 0.18949242297416 0.53021065152704 0.96745725074442 30.974 > 85 96 P 0.68949242297416 0.53021065152704 0.96745725074442 30.974 > 85 97 Cd 0.17371373326855 0.19964835357012 0.08246990881003 112.411 > 97 98 Cd 0.67371373326855 0.19964835357012 0.08246990881003 112.411 > 97 99 Cd 0.17371373326855 0.69964835357012 0.08246990881003 112.411 > 97 100 Cd 0.67371373326855 0.69964835357012 0.08246990881003 112.411 > 97 101 Cd 0.17371373326855 0.19964835357012 0.41580324214337 112.411 > 97 102 Cd 0.67371373326855 0.19964835357012 0.41580324214337 112.411 > 97 103 Cd 0.17371373326855 0.69964835357012 0.41580324214337 112.411 > 97 104 Cd 0.67371373326855 0.69964835357012 0.41580324214337 112.411 > 97 105 Cd 0.17371373326855 0.19964835357012 0.74913657547670 112.411 > 97 106 Cd 0.67371373326855 0.19964835357012 0.74913657547670 112.411 > 97 107 Cd 0.17371373326855 0.69964835357012 0.74913657547670 112.411 > 97 108 Cd 0.67371373326855 0.69964835357012 0.74913657547670 112.411 > 97 109 Cd 0.32628626673145 0.30035164642988 0.24913657547670 112.411 > 109 110 Cd 0.82628626673145 0.30035164642988 0.24913657547670 112.411 > 109 111 Cd 0.32628626673145 0.80035164642988 0.24913657547670 112.411 > 109 112 Cd 0.82628626673145 0.80035164642988 0.24913657547670 112.411 > 109 113 Cd 0.32628626673145 0.30035164642988 0.58246990881003 112.411 > 109 114 Cd 0.82628626673145 0.30035164642988 0.58246990881003 112.411 > 109 115 Cd 0.32628626673145 0.80035164642988 0.58246990881003 112.411 > 109 116 Cd 0.82628626673145 0.80035164642988 0.58246990881003 112.411 > 109 117 Cd 0.32628626673145 0.30035164642988 0.91580324214337 112.411 > 109 118 Cd 0.82628626673145 0.30035164642988 0.91580324214337 112.411 > 109 119 Cd 0.32628626673145 0.80035164642988 0.91580324214337 112.411 > 109 120 Cd 0.82628626673145 0.80035164642988 0.91580324214337 112.411 > 109 121 Cd 0.42371373326855 0.05035164642988 0.08246990881003 112.411 > 121 122 Cd 0.92371373326855 0.05035164642988 0.08246990881003 112.411 > 121 123 Cd 0.42371373326855 0.55035164642988 0.08246990881003 112.411 > 121 124 Cd 0.92371373326855 0.55035164642988 0.08246990881003 112.411 > 121 125 Cd 0.42371373326855 0.05035164642988 0.41580324214337 112.411 > 121 126 Cd 0.92371373326855 0.05035164642988 0.41580324214337 112.411 > 121 127 Cd 0.42371373326855 0.55035164642988 0.41580324214337 112.411 > 121 128 Cd 0.92371373326855 0.55035164642988 0.41580324214337 112.411 > 121 129 Cd 0.42371373326855 0.05035164642988 0.74913657547670 112.411 > 121 130 Cd 0.92371373326855 0.05035164642988 0.74913657547670 112.411 > 121 131 Cd 0.42371373326855 0.55035164642988 0.74913657547670 112.411 > 121 132 Cd 0.92371373326855 0.55035164642988 0.74913657547670 112.411 > 121 133 Cd 0.07628626673145 0.44964835357012 0.24913657547670 112.411 > 133 134 Cd 0.57628626673145 0.44964835357012 0.24913657547670 112.411 > 133 135 Cd 0.07628626673145 0.94964835357012 0.24913657547670 112.411 > 133 136 Cd 0.57628626673145 0.94964835357012 0.24913657547670 112.411 > 133 137 Cd 0.07628626673145 0.44964835357012 0.58246990881003 112.411 > 133 138 Cd 0.57628626673145 0.44964835357012 0.58246990881003 112.411 > 133 139 Cd 0.07628626673145 0.94964835357012 0.58246990881003 112.411 > 133 140 Cd 0.57628626673145 0.94964835357012 0.58246990881003 112.411 > 133 141 Cd 0.07628626673145 0.44964835357012 0.91580324214337 112.411 > 133 142 Cd 0.57628626673145 0.44964835357012 0.91580324214337 112.411 > 133 143 Cd 0.07628626673145 0.94964835357012 0.91580324214337 112.411 > 133 144 Cd 0.57628626673145 0.94964835357012 0.91580324214337 112.411 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.9422421 0.0000000 0.0000000 0.0000000 10.2943557 0.0000000 0.0000000 0.0000000 10.2378409 -------------------------- Born effective charges -------------------------- 1 P -0.9098566 -0.4120470 -0.3680249 0.0976600 -1.2612187 0.3516531 -0.4490509 -0.0520131 -0.7716412 2 P -0.9098566 -0.4120470 0.3680249 0.0976600 -1.2612187 -0.3516531 0.4490509 0.0520131 -0.7716412 3 P -0.9098566 0.4120470 -0.3680249 -0.0976600 -1.2612187 -0.3516531 -0.4490509 0.0520131 -0.7716412 4 P -0.9098566 0.4120470 0.3680249 -0.0976600 -1.2612187 0.3516531 0.4490509 -0.0520131 -0.7716412 5 P -0.9969188 -0.1780619 -0.1250484 0.2422872 -0.6658756 -0.5673684 0.2647229 -0.5527142 -0.5723286 6 P -0.9969188 -0.1780619 0.1250484 0.2422872 -0.6658756 0.5673684 -0.2647229 0.5527142 -0.5723286 7 P -0.9969188 0.1780619 -0.1250484 -0.2422872 -0.6658756 0.5673684 0.2647229 0.5527142 -0.5723286 8 P -0.9969188 0.1780619 0.1250484 -0.2422872 -0.6658756 -0.5673684 -0.2647229 -0.5527142 -0.5723286 9 Cd 1.9067754 -0.0737945 -0.3874171 -0.1639446 1.9270943 -0.1139414 -0.1588420 0.0992586 1.3439697 10 Cd 1.9067754 -0.0737945 0.3874171 -0.1639446 1.9270943 0.1139414 0.1588420 -0.0992586 1.3439697 11 Cd 1.9067754 0.0737945 -0.3874171 0.1639446 1.9270943 0.1139414 -0.1588420 -0.0992586 1.3439697 12 Cd 1.9067754 0.0737945 0.3874171 0.1639446 1.9270943 -0.1139414 0.1588420 0.0992586 1.3439697 ---------------------------------------------------------------------------- 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 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 9 10 ] 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: 0.64, Number of G-points: 309, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.727 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.282 ( 0.000 0.000 -0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.410 ( 0.000 0.000 -0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.647 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 4.046 ( 0.000 0.000 -0.000) 0.000 5.373 ( 0.000 0.000 0.000) 0.000 5.602 ( 0.000 0.000 -0.000) 0.000 6.015 ( 0.000 0.000 0.000) 0.000 6.103 ( 0.000 0.000 0.000) 0.000 7.435 ( 0.000 0.000 0.000) 0.000 7.577 ( 0.000 0.000 -0.000) 0.000 8.852 ( 0.000 0.000 0.000) 0.000 8.920 ( 0.000 0.000 -0.000) 0.000 9.042 ( 0.000 0.000 -0.000) 0.000 9.061 ( 0.000 0.000 0.000) 0.000 9.180 ( 0.000 0.000 0.000) 0.000 9.374 ( 0.000 0.000 -0.000) 0.000 9.797 ( 0.000 0.000 0.000) 0.000 9.838 ( 0.000 0.000 -0.000) 0.000 12.366 ( 0.000 0.000 0.000) 0.000 12.386 ( 0.000 0.000 -0.000) 0.000 13.277 ( 0.000 0.000 -0.000) 0.000 13.342 ( 0.000 0.000 0.000) 0.000 13.598 ( 0.000 0.000 -0.000) 0.000 13.627 ( 0.000 0.000 -0.000) 0.000 13.758 ( 0.000 0.000 0.000) 0.000 13.815 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 25.434 0.000 0.000) 25.434 0.537 ( 25.310 0.000 0.000) 25.310 1.019 ( 48.054 0.000 0.000) 48.054 1.592 ( -7.276 0.000 0.000) 7.276 1.660 ( -7.656 0.000 0.000) 7.656 2.226 ( -2.504 0.000 0.000) 2.504 2.228 ( -0.638 0.000 0.000) 0.638 2.332 ( 0.847 0.000 0.000) 0.847 2.446 ( 2.575 0.000 0.000) 2.575 2.468 ( 2.809 0.000 0.000) 2.809 2.636 ( -1.066 0.000 0.000) 1.066 3.154 ( 7.010 0.000 0.000) 7.010 3.727 ( -4.286 0.000 0.000) 4.286 3.771 ( -24.290 0.000 0.000) 24.290 5.465 ( 6.628 0.000 0.000) 6.628 5.610 ( -0.261 0.000 0.000) 0.261 6.050 ( 3.650 0.000 0.000) 3.650 6.426 ( -3.958 0.000 0.000) 3.958 7.447 ( 1.175 0.000 0.000) 1.175 7.561 ( -1.449 0.000 0.000) 1.449 8.861 ( 0.908 0.000 0.000) 0.908 8.922 ( 0.046 0.000 0.000) 0.046 9.058 ( 1.530 0.000 0.000) 1.530 9.140 ( -0.330 0.000 0.000) 0.330 9.191 ( 1.203 0.000 0.000) 1.203 9.354 ( -1.888 0.000 0.000) 1.888 9.798 ( 0.122 0.000 0.000) 0.122 9.832 ( -0.550 0.000 0.000) 0.550 12.368 ( 0.235 0.000 0.000) 0.235 12.385 ( -0.165 0.000 0.000) 0.165 13.287 ( 1.009 0.000 0.000) 1.009 13.342 ( -0.093 0.000 0.000) 0.093 13.602 ( 0.364 0.000 0.000) 0.364 13.625 ( -0.160 0.000 0.000) 0.160 13.772 ( -0.259 0.000 0.000) 0.259 13.803 ( -1.036 0.000 0.000) 1.036 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 20.219 0.000 0.000) 20.219 1.011 ( 20.726 0.000 0.000) 20.726 1.374 ( -13.852 0.000 0.000) 13.852 1.393 ( -13.964 0.000 0.000) 13.964 1.928 ( 32.908 0.000 0.000) 32.908 2.190 ( -1.407 0.000 0.000) 1.407 2.217 ( 0.127 0.000 0.000) 0.127 2.306 ( -4.364 0.000 0.000) 4.364 2.533 ( 3.213 0.000 0.000) 3.213 2.551 ( 7.590 0.000 0.000) 7.590 2.616 ( 2.639 0.000 0.000) 2.639 3.079 ( -28.904 0.000 0.000) 28.904 3.418 ( 5.838 0.000 0.000) 5.838 3.597 ( -8.434 0.000 0.000) 8.434 5.568 ( 3.055 0.000 0.000) 3.055 5.601 ( -0.723 0.000 0.000) 0.723 6.164 ( 7.168 0.000 0.000) 7.168 6.313 ( -6.882 0.000 0.000) 6.882 7.480 ( 1.991 0.000 0.000) 1.991 7.523 ( -2.161 0.000 0.000) 2.161 8.886 ( 1.426 0.000 0.000) 1.426 8.913 ( -1.018 0.000 0.000) 1.018 9.095 ( 1.883 0.000 0.000) 1.883 9.126 ( -1.082 0.000 0.000) 1.082 9.234 ( 2.941 0.000 0.000) 2.941 9.300 ( -3.263 0.000 0.000) 3.263 9.804 ( 0.506 0.000 0.000) 0.506 9.818 ( -0.759 0.000 0.000) 0.759 12.374 ( 0.315 0.000 0.000) 0.315 12.380 ( -0.272 0.000 0.000) 0.272 13.313 ( 1.309 0.000 0.000) 1.309 13.334 ( -0.722 0.000 0.000) 0.722 13.611 ( 0.510 0.000 0.000) 0.510 13.620 ( -0.355 0.000 0.000) 0.355 13.769 ( 0.116 0.000 0.000) 0.116 13.780 ( -0.966 0.000 0.000) 0.966 ======================= Grid point 5 (4/90) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 0.000 24.990 0.000) 24.990 0.565 ( 0.000 27.011 0.000) 27.011 0.989 ( 0.000 45.834 0.000) 45.834 1.674 ( 0.000 1.064 0.000) 1.064 1.843 ( 0.000 9.906 0.000) 9.906 2.191 ( 0.000 -3.658 0.000) 3.658 2.289 ( 0.000 -0.308 0.000) 0.308 2.309 ( 0.000 0.913 0.000) 0.913 2.413 ( 0.000 0.291 0.000) 0.291 2.457 ( 0.000 1.087 0.000) 1.087 2.670 ( 0.000 1.969 0.000) 1.969 3.138 ( 0.000 5.932 0.000) 5.932 3.773 ( 0.000 0.240 0.000) 0.240 4.025 ( 0.000 -2.024 0.000) 2.024 5.551 ( 0.000 0.031 0.000) 0.031 5.649 ( 0.000 3.947 0.000) 3.947 6.107 ( 0.000 0.774 0.000) 0.774 6.252 ( 0.000 1.585 0.000) 1.585 7.450 ( 0.000 1.447 0.000) 1.447 7.589 ( 0.000 1.106 0.000) 1.106 8.830 ( 0.000 -2.046 0.000) 2.046 8.903 ( 0.000 -1.720 0.000) 1.720 9.044 ( 0.000 -1.383 0.000) 1.383 9.046 ( 0.000 -0.032 0.000) 0.032 9.170 ( 0.000 -0.926 0.000) 0.926 9.408 ( 0.000 3.095 0.000) 3.095 9.755 ( 0.000 -3.799 0.000) 3.799 9.918 ( 0.000 0.032 0.000) 0.032 12.363 ( 0.000 -0.290 0.000) 0.290 12.383 ( 0.000 -0.315 0.000) 0.315 13.251 ( 0.000 -2.329 0.000) 2.329 13.315 ( 0.000 -2.822 0.000) 2.822 13.613 ( 0.000 1.338 0.000) 1.338 13.640 ( 0.000 1.147 0.000) 1.147 13.754 ( 0.000 -0.363 0.000) 0.363 13.833 ( 0.000 -0.922 0.000) 0.922 ======================= Grid point 6 (5/90) ======================= q-point: ( 0.20 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 16.202 13.700 0.000) 21.218 0.789 ( 17.028 18.476 0.000) 25.126 1.415 ( 29.424 28.934 0.000) 41.267 1.620 ( -4.710 3.176 0.000) 5.681 1.765 ( -6.947 9.425 0.000) 11.709 2.193 ( 0.279 -1.924 0.000) 1.944 2.263 ( -1.040 1.688 0.000) 1.983 2.333 ( 0.933 0.252 0.000) 0.966 2.440 ( 2.856 0.009 0.000) 2.856 2.480 ( 2.342 0.957 0.000) 2.530 2.647 ( -1.893 1.193 0.000) 2.238 3.213 ( 6.576 5.362 0.000) 8.485 3.721 ( -7.470 -0.164 0.000) 7.472 3.791 ( -18.511 1.471 0.000) 18.569 5.563 ( 2.561 3.408 0.000) 4.263 5.648 ( -0.050 4.206 0.000) 4.207 6.097 ( 1.453 3.772 0.000) 4.042 6.311 ( 0.707 -5.667 0.000) 5.711 7.461 ( 1.113 1.375 0.000) 1.769 7.574 ( -1.452 1.100 0.000) 1.821 8.832 ( 0.547 -2.375 0.000) 2.437 8.909 ( 0.019 -1.845 0.000) 1.846 9.054 ( 0.964 -0.484 0.000) 1.079 9.086 ( 2.281 -2.600 0.000) 3.458 9.184 ( 1.482 -0.701 0.000) 1.639 9.384 ( -2.311 2.614 0.000) 3.489 9.755 ( 0.539 -2.958 0.000) 3.006 9.878 ( -2.622 1.428 0.000) 2.985 12.365 ( 0.203 -0.327 0.000) 0.385 12.381 ( -0.183 -0.335 0.000) 0.382 13.261 ( 0.926 -2.410 0.000) 2.582 13.312 ( -0.216 -2.729 0.000) 2.737 13.617 ( 0.321 1.294 0.000) 1.333 13.639 ( -0.162 1.143 0.000) 1.155 13.759 ( 0.273 -0.614 0.000) 0.671 13.811 ( -1.586 -0.128 0.000) 1.591 ======================= Grid point 7 (6/90) ======================= q-point: ( 0.40 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 19.370 3.926 0.000) 19.763 1.159 ( 17.113 11.024 0.000) 20.357 1.392 ( -12.628 2.661 0.000) 12.906 1.516 ( -13.966 9.547 0.000) 16.917 2.050 ( 18.596 9.918 0.000) 21.075 2.187 ( -1.309 0.834 0.000) 1.552 2.273 ( 2.826 4.526 0.000) 5.336 2.334 ( -1.264 1.460 0.000) 1.932 2.521 ( 3.712 -0.922 0.000) 3.825 2.572 ( 2.145 0.841 0.000) 2.304 2.643 ( 11.630 4.815 0.000) 12.588 3.160 ( -27.149 7.616 0.000) 28.197 3.441 ( 5.728 2.246 0.000) 6.153 3.612 ( -8.089 1.417 0.000) 8.212 5.620 ( 2.140 2.958 0.000) 3.650 5.644 ( -0.493 3.855 0.000) 3.887 6.166 ( 4.827 0.831 0.000) 4.898 6.266 ( -4.282 -3.128 0.000) 5.302 7.493 ( 1.931 1.228 0.000) 2.288 7.536 ( -2.153 1.127 0.000) 2.430 8.855 ( 1.647 -2.615 0.000) 3.091 8.891 ( -1.616 -2.267 0.000) 2.784 9.082 ( 1.545 -1.192 0.000) 1.952 9.105 ( -0.385 -1.737 0.000) 1.779 9.238 ( 3.747 0.410 0.000) 3.770 9.319 ( -3.890 1.587 0.000) 4.201 9.782 ( 1.936 -1.526 0.000) 2.465 9.827 ( -2.398 0.204 0.000) 2.406 12.370 ( 0.304 -0.381 0.000) 0.487 12.376 ( -0.297 -0.375 0.000) 0.478 13.284 ( 1.200 -2.602 0.000) 2.866 13.304 ( -0.707 -2.739 0.000) 2.829 13.625 ( 0.457 1.198 0.000) 1.282 13.634 ( -0.339 1.142 0.000) 1.192 13.765 ( 0.449 -0.300 0.000) 0.540 13.781 ( -1.197 -0.049 0.000) 1.198 ======================= Grid point 10 (7/90) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 0.000 22.405 0.000) 22.405 1.066 ( 0.000 21.100 0.000) 21.100 1.695 ( 0.000 0.833 0.000) 0.833 1.857 ( 0.000 35.615 0.000) 35.615 2.088 ( 0.000 12.585 0.000) 12.585 2.107 ( 0.000 -3.547 0.000) 3.547 2.280 ( 0.000 -0.713 0.000) 0.713 2.328 ( 0.000 0.939 0.000) 0.939 2.424 ( 0.000 1.048 0.000) 1.048 2.495 ( 0.000 3.156 0.000) 3.156 2.720 ( 0.000 3.068 0.000) 3.068 3.301 ( 0.000 9.228 0.000) 9.228 3.778 ( 0.000 0.106 0.000) 0.106 3.966 ( 0.000 -3.690 0.000) 3.690 5.551 ( 0.000 -0.132 0.000) 0.132 5.716 ( 0.000 1.335 0.000) 1.335 6.164 ( 0.000 5.303 0.000) 5.303 6.304 ( 0.000 3.412 0.000) 3.412 7.492 ( 0.000 2.579 0.000) 2.579 7.617 ( 0.000 1.431 0.000) 1.431 8.775 ( 0.000 -2.984 0.000) 2.984 8.846 ( 0.000 -3.680 0.000) 3.680 9.017 ( 0.000 -1.038 0.000) 1.038 9.040 ( 0.000 -0.611 0.000) 0.611 9.151 ( 0.000 -0.541 0.000) 0.541 9.491 ( 0.000 4.785 0.000) 4.785 9.651 ( 0.000 -6.140 0.000) 6.140 9.908 ( 0.000 -1.093 0.000) 1.093 12.355 ( 0.000 -0.394 0.000) 0.394 12.374 ( 0.000 -0.527 0.000) 0.527 13.191 ( 0.000 -3.124 0.000) 3.124 13.243 ( 0.000 -3.872 0.000) 3.872 13.645 ( 0.000 1.536 0.000) 1.536 13.666 ( 0.000 1.151 0.000) 1.151 13.746 ( 0.000 -0.350 0.000) 0.350 13.808 ( 0.000 -1.459 0.000) 1.459 ======================= Grid point 11 (8/90) ======================= q-point: ( 0.20 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 2.506 19.203 0.000) 19.366 1.183 ( 9.435 17.927 0.000) 20.258 1.629 ( -5.957 1.482 0.000) 6.138 1.947 ( -7.054 9.540 0.000) 11.865 2.083 ( 11.781 22.253 0.000) 25.179 2.165 ( 3.079 0.278 0.000) 3.092 2.301 ( 2.685 2.497 0.000) 3.666 2.350 ( 1.192 1.435 0.000) 1.865 2.445 ( 2.201 0.732 0.000) 2.319 2.527 ( 4.255 4.998 0.000) 6.564 2.691 ( -1.587 4.239 0.000) 4.526 3.359 ( 5.254 8.215 0.000) 9.752 3.728 ( -6.304 0.857 0.000) 6.362 3.817 ( -12.340 0.767 0.000) 12.363 5.572 ( 2.196 -1.138 0.000) 2.474 5.723 ( -0.071 0.996 0.000) 0.999 6.182 ( 1.669 5.068 0.000) 5.336 6.289 ( -1.235 3.187 0.000) 3.418 7.501 ( 0.887 2.406 0.000) 2.565 7.602 ( -1.421 1.452 0.000) 2.032 8.774 ( 0.171 -3.080 0.000) 3.084 8.846 ( -0.351 -3.988 0.000) 4.004 9.032 ( 0.833 -1.427 0.000) 1.653 9.054 ( 1.246 -1.118 0.000) 1.674 9.173 ( 2.386 -0.065 0.000) 2.387 9.445 ( -3.928 2.668 0.000) 4.748 9.683 ( 2.722 -3.580 0.000) 4.497 9.882 ( -2.396 -0.766 0.000) 2.515 12.356 ( 0.110 -0.461 0.000) 0.474 12.372 ( -0.236 -0.566 0.000) 0.614 13.199 ( 0.718 -3.254 0.000) 3.332 13.241 ( -0.204 -3.870 0.000) 3.875 13.647 ( 0.211 1.472 0.000) 1.487 13.664 ( -0.165 1.159 0.000) 1.171 13.749 ( 0.334 -0.330 0.000) 0.470 13.797 ( -0.933 -1.036 0.000) 1.394 ======================= Grid point 12 (9/90) ======================= q-point: ( 0.40 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 12.079 8.893 0.000) 15.000 1.369 ( -0.232 6.610 0.000) 6.614 1.502 ( 2.161 9.330 0.000) 9.577 1.730 ( -12.701 9.889 0.000) 16.097 2.222 ( 2.095 3.287 0.000) 3.898 2.224 ( 2.017 3.528 0.000) 4.064 2.355 ( 1.256 2.360 0.000) 2.673 2.364 ( 0.178 2.384 0.000) 2.391 2.500 ( 3.029 -0.892 0.000) 3.158 2.566 ( -2.886 -0.916 0.000) 3.028 2.889 ( 22.239 18.251 0.000) 28.769 3.371 ( -21.458 11.984 0.000) 24.578 3.508 ( 5.747 4.102 0.000) 7.061 3.652 ( -6.831 2.341 0.000) 7.221 5.633 ( 3.444 -1.776 0.000) 3.875 5.696 ( -2.474 -0.413 0.000) 2.508 6.222 ( 2.010 4.623 0.000) 5.041 6.259 ( -1.672 3.557 0.000) 3.931 7.527 ( 1.652 2.007 0.000) 2.599 7.565 ( -1.987 1.634 0.000) 2.573 8.790 ( 1.425 -3.456 0.000) 3.738 8.824 ( -1.638 -3.898 0.000) 4.228 9.050 ( 1.006 -1.794 0.000) 2.057 9.066 ( -0.264 -1.970 0.000) 1.987 9.250 ( 4.815 0.695 0.000) 4.865 9.352 ( -5.003 1.237 0.000) 5.154 9.748 ( 3.555 -1.558 0.000) 3.881 9.821 ( -3.449 -0.770 0.000) 3.534 12.360 ( 0.244 -0.576 0.000) 0.626 12.366 ( -0.326 -0.613 0.000) 0.694 13.217 ( 0.931 -3.559 0.000) 3.679 13.233 ( -0.602 -3.807 0.000) 3.854 13.653 ( 0.333 1.325 0.000) 1.366 13.659 ( -0.302 1.204 0.000) 1.241 13.759 ( 0.649 -0.252 0.000) 0.696 13.776 ( -1.008 -0.442 0.000) 1.101 ======================= Grid point 15 (10/90) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 0.000 14.552 0.000) 14.552 1.417 ( 0.000 12.480 0.000) 12.480 1.734 ( 0.000 4.518 0.000) 4.518 2.020 ( 0.000 -2.215 0.000) 2.215 2.251 ( 0.000 -2.154 0.000) 2.154 2.295 ( 0.000 5.786 0.000) 5.786 2.303 ( 0.000 4.364 0.000) 4.364 2.342 ( 0.000 -0.274 0.000) 0.274 2.486 ( 0.000 5.770 0.000) 5.770 2.641 ( 0.000 6.512 0.000) 6.512 2.900 ( 0.000 19.726 0.000) 19.726 3.489 ( 0.000 8.327 0.000) 8.327 3.772 ( 0.000 -0.804 0.000) 0.804 3.870 ( 0.000 -5.816 0.000) 5.816 5.548 ( 0.000 0.048 0.000) 0.048 5.691 ( 0.000 -3.169 0.000) 3.169 6.311 ( 0.000 7.731 0.000) 7.731 6.386 ( 0.000 4.164 0.000) 4.164 7.551 ( 0.000 2.986 0.000) 2.986 7.641 ( 0.000 0.701 0.000) 0.701 8.716 ( 0.000 -2.523 0.000) 2.523 8.762 ( 0.000 -4.039 0.000) 4.039 9.000 ( 0.000 -0.763 0.000) 0.763 9.020 ( 0.000 -1.170 0.000) 1.170 9.162 ( 0.000 1.922 0.000) 1.922 9.510 ( 0.000 -7.317 0.000) 7.317 9.598 ( 0.000 5.390 0.000) 5.390 9.871 ( 0.000 -2.566 0.000) 2.566 12.348 ( 0.000 -0.233 0.000) 0.233 12.363 ( 0.000 -0.568 0.000) 0.568 13.132 ( 0.000 -2.390 0.000) 2.390 13.166 ( 0.000 -3.365 0.000) 3.365 13.673 ( 0.000 1.156 0.000) 1.156 13.684 ( 0.000 0.585 0.000) 0.585 13.742 ( 0.000 -0.023 0.000) 0.023 13.777 ( 0.000 -1.408 0.000) 1.408 ======================= Grid point 16 (11/90) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -2.105 15.301 0.000) 15.445 1.475 ( 3.298 9.282 0.000) 9.850 1.679 ( -3.688 4.905 0.000) 6.136 2.012 ( -2.340 -0.407 0.000) 2.375 2.223 ( -2.701 2.495 0.000) 3.677 2.258 ( 1.011 0.252 0.000) 1.042 2.357 ( 2.516 1.262 0.000) 2.814 2.373 ( 1.496 -0.089 0.000) 1.499 2.494 ( 0.457 4.242 0.000) 4.266 2.629 ( -2.573 1.876 0.000) 3.184 3.001 ( 11.043 23.713 0.000) 26.159 3.525 ( 3.219 7.314 0.000) 7.991 3.748 ( -2.530 0.648 0.000) 2.612 3.812 ( -5.660 -1.490 0.000) 5.852 5.544 ( 0.061 -1.191 0.000) 1.193 5.680 ( -1.395 -4.143 0.000) 4.372 6.322 ( 1.086 7.504 0.000) 7.582 6.384 ( -0.200 4.922 0.000) 4.926 7.555 ( 0.442 2.697 0.000) 2.733 7.627 ( -1.234 0.852 0.000) 1.500 8.714 ( -0.013 -2.535 0.000) 2.535 8.759 ( -0.399 -4.036 0.000) 4.055 9.004 ( 0.360 -1.134 0.000) 1.190 9.027 ( 0.345 -1.496 0.000) 1.535 9.190 ( 2.747 1.861 0.000) 3.318 9.450 ( -4.240 -3.010 0.000) 5.200 9.651 ( 3.694 1.450 0.000) 3.969 9.851 ( -1.900 -2.198 0.000) 2.905 12.348 ( -0.024 -0.311 0.000) 0.312 12.359 ( -0.281 -0.582 0.000) 0.646 13.137 ( 0.439 -2.547 0.000) 2.584 13.164 ( -0.182 -3.346 0.000) 3.351 13.674 ( 0.101 1.112 0.000) 1.116 13.683 ( -0.085 0.658 0.000) 0.664 13.746 ( 0.347 -0.048 0.000) 0.351 13.774 ( -0.325 -1.126 0.000) 1.172 ======================= Grid point 17 (12/90) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 3.246 10.973 0.000) 11.444 1.471 ( -4.700 4.740 0.000) 6.675 1.699 ( 6.861 7.498 0.000) 10.164 1.880 ( -9.363 3.836 0.000) 10.118 2.237 ( 2.709 0.314 0.000) 2.727 2.274 ( -0.312 0.462 0.000) 0.557 2.393 ( 1.451 0.624 0.000) 1.579 2.400 ( 1.005 1.593 0.000) 1.884 2.498 ( 0.373 0.675 0.000) 0.771 2.546 ( -4.343 -0.818 0.000) 4.419 3.300 ( 16.347 19.198 0.000) 25.215 3.587 ( -4.837 5.710 0.000) 7.484 3.627 ( -3.066 9.175 0.000) 9.674 3.699 ( -4.235 2.040 0.000) 4.701 5.568 ( 2.403 -3.719 0.000) 4.428 5.630 ( -3.264 -4.911 0.000) 5.897 6.350 ( 1.473 6.931 0.000) 7.086 6.374 ( -0.823 6.128 0.000) 6.183 7.570 ( 1.047 2.012 0.000) 2.268 7.597 ( -1.535 1.311 0.000) 2.019 8.722 ( 0.865 -2.908 0.000) 3.034 8.744 ( -1.061 -3.609 0.000) 3.762 9.014 ( 0.592 -1.592 0.000) 1.698 9.026 ( -0.430 -1.816 0.000) 1.866 9.266 ( 4.450 0.984 0.000) 4.557 9.359 ( -4.590 -0.609 0.000) 4.630 9.728 ( 3.707 -0.266 0.000) 3.716 9.798 ( -3.164 -1.347 0.000) 3.439 12.348 ( 0.122 -0.468 0.000) 0.483 12.353 ( -0.312 -0.571 0.000) 0.651 13.148 ( 0.570 -2.904 0.000) 2.960 13.158 ( -0.412 -3.217 0.000) 3.243 13.677 ( 0.169 0.993 0.000) 1.008 13.680 ( -0.158 0.824 0.000) 0.839 13.755 ( 0.510 -0.188 0.000) 0.544 13.765 ( -0.496 -0.574 0.000) 0.758 ======================= Grid point 20 (13/90) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 0.000 2.877 0.000) 2.877 1.573 ( 0.000 2.396 0.000) 2.396 1.913 ( 0.000 9.829 0.000) 9.829 2.007 ( 0.000 0.028 0.000) 0.028 2.204 ( 0.000 -1.447 0.000) 1.447 2.255 ( 0.000 -5.497 0.000) 5.497 2.347 ( 0.000 0.689 0.000) 0.689 2.348 ( 0.000 0.483 0.000) 0.483 2.618 ( 0.000 5.328 0.000) 5.328 2.681 ( 0.000 -0.833 0.000) 0.833 3.357 ( 0.000 19.724 0.000) 19.724 3.609 ( 0.000 0.268 0.000) 0.268 3.724 ( 0.000 -6.056 0.000) 6.056 3.739 ( 0.000 -2.382 0.000) 2.382 5.562 ( 0.000 1.532 0.000) 1.532 5.616 ( 0.000 -3.526 0.000) 3.526 6.436 ( 0.000 3.660 0.000) 3.660 6.453 ( 0.000 1.746 0.000) 1.746 7.608 ( 0.000 2.309 0.000) 2.309 7.641 ( 0.000 -0.794 0.000) 0.794 8.681 ( 0.000 -0.649 0.000) 0.649 8.696 ( 0.000 -2.107 0.000) 2.107 8.989 ( 0.000 -0.135 0.000) 0.135 8.997 ( 0.000 -0.903 0.000) 0.903 9.234 ( 0.000 4.956 0.000) 4.956 9.359 ( 0.000 -6.942 0.000) 6.942 9.707 ( 0.000 5.083 0.000) 5.083 9.803 ( 0.000 -4.027 0.000) 4.027 12.347 ( 0.000 0.101 0.000) 0.101 12.352 ( 0.000 -0.414 0.000) 0.414 13.101 ( 0.000 -0.547 0.000) 0.547 13.112 ( 0.000 -1.673 0.000) 1.673 13.690 ( 0.000 0.436 0.000) 0.436 13.692 ( 0.000 0.197 0.000) 0.197 13.744 ( 0.000 0.221 0.000) 0.221 13.754 ( 0.000 -0.803 0.000) 0.803 ======================= Grid point 21 (14/90) ======================= q-point: ( 0.20 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( -0.439 3.665 0.000) 3.691 1.577 ( 0.187 2.041 0.000) 2.050 1.850 ( -4.808 9.888 0.000) 10.995 1.991 ( -2.963 -2.643 0.000) 3.970 2.214 ( -0.191 -1.431 0.000) 1.444 2.229 ( 1.407 -2.424 0.000) 2.802 2.364 ( 1.243 0.512 0.000) 1.344 2.374 ( 1.851 -0.178 0.000) 1.860 2.589 ( -2.798 3.911 0.000) 4.809 2.638 ( -4.163 -0.865 0.000) 4.252 3.443 ( 7.541 17.044 0.000) 18.638 3.634 ( 1.905 1.219 0.000) 2.262 3.733 ( 0.336 -2.426 0.000) 2.449 3.753 ( 1.355 -2.917 0.000) 3.216 5.538 ( -1.881 0.996 0.000) 2.129 5.590 ( -2.346 -3.888 0.000) 4.541 6.445 ( 0.848 3.665 0.000) 3.762 6.461 ( 0.663 1.948 0.000) 2.058 7.605 ( -0.180 1.967 0.000) 1.975 7.632 ( -0.799 -0.512 0.000) 0.949 8.679 ( -0.117 -0.645 0.000) 0.655 8.693 ( -0.231 -2.075 0.000) 2.088 8.989 ( 0.039 -0.192 0.000) 0.196 8.999 ( 0.026 -1.035 0.000) 1.035 9.252 ( 1.648 4.098 0.000) 4.417 9.353 ( -0.676 -5.372 0.000) 5.414 9.716 ( 0.790 3.869 0.000) 3.949 9.793 ( -0.933 -3.389 0.000) 3.515 12.345 ( -0.161 0.037 0.000) 0.166 12.349 ( -0.258 -0.384 0.000) 0.463 13.102 ( 0.148 -0.689 0.000) 0.705 13.112 ( -0.075 -1.590 0.000) 1.591 13.690 ( 0.055 0.437 0.000) 0.440 13.692 ( 0.038 0.232 0.000) 0.235 13.747 ( 0.240 0.157 0.000) 0.287 13.755 ( 0.063 -0.666 0.000) 0.669 ======================= Grid point 22 (15/90) ======================= q-point: ( 0.40 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 0.152 5.221 0.000) 5.223 1.573 ( -0.795 4.260 0.000) 4.333 1.795 ( 0.817 3.293 0.000) 3.393 1.880 ( -6.386 -3.427 0.000) 7.247 2.248 ( 2.626 0.967 0.000) 2.798 2.270 ( 0.981 -0.783 0.000) 1.255 2.402 ( 2.985 0.919 0.000) 3.123 2.419 ( 2.583 -0.162 0.000) 2.588 2.514 ( -3.935 0.894 0.000) 4.035 2.533 ( -5.240 -0.700 0.000) 5.286 3.602 ( 6.517 8.542 0.000) 10.744 3.663 ( 0.229 1.426 0.000) 1.444 3.740 ( 0.628 2.544 0.000) 2.620 3.764 ( -0.859 2.505 0.000) 2.648 5.511 ( -0.250 -1.120 0.000) 1.147 5.536 ( -2.454 -3.415 0.000) 4.205 6.464 ( 0.799 3.319 0.000) 3.413 6.471 ( 0.134 2.574 0.000) 2.578 7.604 ( 0.166 1.140 0.000) 1.152 7.614 ( -0.775 0.212 0.000) 0.803 8.680 ( 0.249 -0.987 0.000) 1.018 8.687 ( -0.371 -1.673 0.000) 1.714 8.991 ( 0.145 -0.508 0.000) 0.529 8.996 ( -0.276 -0.948 0.000) 0.988 9.293 ( 2.167 1.640 0.000) 2.717 9.331 ( -1.475 -1.863 0.000) 2.376 9.738 ( 1.355 1.141 0.000) 1.771 9.767 ( -1.455 -1.567 0.000) 2.138 12.342 ( -0.047 -0.120 0.000) 0.129 12.344 ( -0.213 -0.283 0.000) 0.354 13.106 ( 0.191 -1.018 0.000) 1.035 13.109 ( -0.146 -1.355 0.000) 1.363 13.692 ( 0.062 0.405 0.000) 0.410 13.693 ( -0.005 0.320 0.000) 0.320 13.752 ( 0.238 -0.039 0.000) 0.241 13.755 ( -0.049 -0.351 0.000) 0.355 ======================= Grid point 45 (16/90) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 0.000 0.000 25.699) 25.699 0.572 ( 0.000 0.000 28.451) 28.451 0.865 ( 0.000 0.000 42.762) 42.762 1.715 ( 0.000 0.000 4.087) 4.087 1.786 ( 0.000 0.000 5.736) 5.736 2.213 ( 0.000 0.000 -2.070) 2.070 2.234 ( 0.000 0.000 -3.970) 3.970 2.295 ( 0.000 0.000 0.341) 0.341 2.424 ( 0.000 0.000 1.519) 1.519 2.490 ( 0.000 0.000 4.560) 4.560 2.660 ( 0.000 0.000 1.248) 1.248 3.086 ( 0.000 0.000 1.152) 1.152 3.842 ( 0.000 0.000 0.860) 0.860 4.053 ( 0.000 0.000 0.938) 0.938 5.381 ( 0.000 0.000 0.446) 0.446 5.598 ( 0.000 0.000 -0.671) 0.671 6.065 ( 0.000 0.000 5.255) 5.255 6.133 ( 0.000 0.000 3.280) 3.280 7.595 ( 0.000 0.000 1.686) 1.686 7.612 ( 0.000 0.000 -1.030) 1.030 8.786 ( 0.000 0.000 -10.565) 10.565 8.808 ( 0.000 0.000 -5.713) 5.713 8.999 ( 0.000 0.000 -5.576) 5.576 9.020 ( 0.000 0.000 -2.212) 2.212 9.276 ( 0.000 0.000 6.896) 6.896 9.436 ( 0.000 0.000 5.454) 5.454 9.829 ( 0.000 0.000 1.041) 1.041 9.836 ( 0.000 0.000 -0.265) 0.265 12.372 ( 0.000 0.000 0.355) 0.355 12.386 ( 0.000 0.000 0.006) 0.006 13.205 ( 0.000 0.000 -6.641) 6.641 13.265 ( 0.000 0.000 -7.241) 7.241 13.604 ( 0.000 0.000 0.518) 0.518 13.634 ( 0.000 0.000 0.801) 0.801 13.795 ( 0.000 0.000 3.131) 3.131 13.850 ( 0.000 0.000 3.006) 3.006 ======================= Grid point 46 (17/90) ======================= q-point: ( 0.20 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 17.263 0.000 14.748) 22.705 0.773 ( 16.639 0.000 19.875) 25.921 1.309 ( 32.105 0.000 24.579) 40.434 1.644 ( -7.069 0.000 4.354) 8.302 1.726 ( -5.567 0.000 6.620) 8.649 2.182 ( -2.933 0.000 -3.449) 4.528 2.216 ( 0.558 0.000 -1.117) 1.248 2.333 ( 1.632 0.000 0.007) 1.632 2.453 ( 3.052 0.000 1.429) 3.370 2.513 ( 2.123 0.000 4.032) 4.556 2.647 ( -1.005 0.000 1.290) 1.636 3.155 ( 5.898 0.000 0.073) 5.899 3.766 ( -5.794 0.000 2.675) 6.382 3.808 ( -21.388 0.000 4.041) 21.766 5.464 ( 6.233 0.000 -0.344) 6.242 5.608 ( 0.262 0.000 -0.508) 0.572 6.091 ( 2.764 0.000 4.483) 5.266 6.269 ( 5.107 0.000 -6.028) 7.900 7.540 ( -3.313 0.000 3.887) 5.108 7.580 ( -1.400 0.000 1.713) 2.212 8.791 ( 0.425 0.000 -10.435) 10.444 8.794 ( -0.230 0.000 -6.391) 6.395 9.036 ( 1.301 0.000 -2.492) 2.811 9.047 ( 2.063 0.000 -6.830) 7.135 9.283 ( 0.880 0.000 6.854) 6.911 9.421 ( -1.534 0.000 5.556) 5.764 9.818 ( -0.565 0.000 1.408) 1.517 9.831 ( -0.396 0.000 -0.102) 0.409 12.372 ( 0.092 0.000 0.344) 0.356 12.385 ( -0.153 0.000 0.020) 0.154 13.216 ( 0.914 0.000 -6.744) 6.805 13.264 ( -0.122 0.000 -7.261) 7.262 13.607 ( 0.304 0.000 0.555) 0.633 13.632 ( -0.236 0.000 0.731) 0.768 13.802 ( 0.277 0.000 2.796) 2.810 13.840 ( -0.896 0.000 3.134) 3.260 ======================= Grid point 47 (18/90) ======================= q-point: ( 0.40 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 18.951 0.000 6.847) 20.150 1.138 ( 17.775 0.000 11.640) 21.247 1.429 ( -13.898 0.000 4.640) 14.652 1.464 ( -12.892 0.000 7.032) 14.685 1.972 ( 19.180 0.000 4.470) 19.694 2.132 ( -2.564 0.000 -3.440) 4.290 2.253 ( 4.117 0.000 2.674) 4.909 2.333 ( -1.927 0.000 1.272) 2.308 2.566 ( 2.748 0.000 3.001) 4.069 2.597 ( 8.113 0.000 4.437) 9.247 2.632 ( 6.208 0.000 2.400) 6.656 3.106 ( -22.346 0.000 1.900) 22.427 3.472 ( 1.264 0.000 6.249) 6.375 3.621 ( -8.431 0.000 2.621) 8.829 5.567 ( 3.328 0.000 -0.439) 3.357 5.604 ( -0.759 0.000 -0.089) 0.764 6.176 ( 5.226 0.000 1.840) 5.540 6.273 ( -3.398 0.000 -2.243) 4.072 7.517 ( 0.575 0.000 2.822) 2.880 7.545 ( -1.844 0.000 1.915) 2.659 8.798 ( 0.287 0.000 -8.078) 8.084 8.799 ( 0.227 0.000 -9.603) 9.606 9.060 ( 0.836 0.000 -3.476) 3.575 9.067 ( 0.163 0.000 -5.042) 5.044 9.318 ( 2.485 0.000 6.587) 7.040 9.375 ( -2.833 0.000 6.056) 6.685 9.814 ( 0.151 0.000 0.839) 0.852 9.821 ( -0.516 0.000 0.300) 0.597 12.375 ( 0.247 0.000 0.174) 0.302 12.381 ( -0.240 0.000 0.068) 0.249 13.238 ( 1.131 0.000 -6.986) 7.077 13.257 ( -0.655 0.000 -7.215) 7.245 13.615 ( 0.498 0.000 0.530) 0.728 13.625 ( -0.421 0.000 0.593) 0.727 13.807 ( 0.369 0.000 3.162) 3.183 13.820 ( -0.934 0.000 3.306) 3.436 ======================= Grid point 50 (19/90) ======================= q-point: ( 0.00 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 0.000 16.079 15.315) 22.206 0.718 ( 0.000 16.652 16.615) 23.523 1.336 ( 0.000 32.127 26.744) 41.802 1.692 ( 0.000 0.121 1.998) 2.002 1.893 ( 0.000 7.295 4.220) 8.427 2.167 ( 0.000 -2.738 -2.115) 3.460 2.287 ( 0.000 -0.132 0.348) 0.373 2.290 ( 0.000 2.935 -2.128) 3.625 2.446 ( 0.000 1.667 2.951) 3.389 2.488 ( 0.000 0.002 3.465) 3.465 2.680 ( 0.000 1.565 0.904) 1.807 3.139 ( 0.000 4.915 0.066) 4.916 3.808 ( 0.000 -1.259 2.610) 2.898 4.038 ( 0.000 -1.370 1.595) 2.102 5.465 ( 0.000 3.112 -5.255) 6.108 5.632 ( 0.000 2.695 -1.918) 3.308 6.146 ( 0.000 1.604 4.076) 4.380 6.194 ( 0.000 7.503 0.117) 7.504 7.540 ( 0.000 -2.748 4.105) 4.940 7.607 ( 0.000 1.061 1.635) 1.950 8.757 ( 0.000 -2.547 -10.982) 11.274 8.770 ( 0.000 -2.745 -5.775) 6.394 9.005 ( 0.000 0.414 -4.712) 4.730 9.034 ( 0.000 0.463 -1.731) 1.792 9.264 ( 0.000 -0.939 7.361) 7.420 9.465 ( 0.000 2.662 5.099) 5.752 9.771 ( 0.000 -3.535 1.429) 3.813 9.886 ( 0.000 1.586 -1.706) 2.329 12.367 ( 0.000 -0.277 0.506) 0.576 12.383 ( 0.000 -0.267 0.052) 0.272 13.189 ( 0.000 -1.492 -5.825) 6.013 13.248 ( 0.000 -1.766 -6.435) 6.673 13.616 ( 0.000 1.133 0.375) 1.193 13.645 ( 0.000 0.969 0.613) 1.147 13.787 ( 0.000 -0.685 2.870) 2.950 13.851 ( 0.000 -0.619 1.964) 2.059 ======================= Grid point 51 (20/90) ======================= q-point: ( 0.20 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 12.810 8.993 15.127) 21.766 0.885 ( 14.289 13.453 10.200) 22.118 1.571 ( 8.201 12.558 10.019) 18.038 1.679 ( 5.759 10.613 7.980) 14.474 1.816 ( -4.495 7.396 5.508) 10.259 2.176 ( 0.541 0.021 -1.139) 1.261 2.249 ( -1.154 2.231 -1.381) 2.867 2.336 ( 2.154 0.739 0.386) 2.309 2.469 ( 2.345 0.830 2.651) 3.636 2.515 ( 2.821 0.866 3.656) 4.699 2.658 ( -1.739 0.921 1.086) 2.248 3.203 ( 5.349 4.296 -1.003) 6.933 3.754 ( -5.928 -0.405 2.969) 6.643 3.829 ( -17.558 1.661 4.095) 18.106 5.516 ( 4.300 2.395 -3.765) 6.197 5.635 ( 0.140 2.375 -1.565) 2.848 6.145 ( 0.752 3.861 4.151) 5.719 6.258 ( 3.032 0.399 -1.331) 3.336 7.521 ( -0.993 -0.626 3.603) 3.789 7.594 ( -1.252 1.157 1.899) 2.552 8.732 ( -0.930 -3.624 -9.606) 10.309 8.801 ( 1.568 -1.167 -7.683) 7.927 9.030 ( 1.558 -0.208 -4.317) 4.595 9.044 ( 0.822 -0.487 -2.945) 3.096 9.275 ( 1.209 -0.613 7.291) 7.416 9.444 ( -1.953 2.149 5.299) 6.042 9.773 ( 0.448 -2.768 1.551) 3.205 9.867 ( -1.601 1.336 -0.720) 2.206 12.369 ( 0.126 -0.251 0.428) 0.512 12.382 ( -0.150 -0.263 0.086) 0.315 13.198 ( 0.823 -1.601 -5.930) 6.197 13.246 ( -0.226 -1.792 -6.394) 6.644 13.619 ( 0.304 1.117 0.361) 1.213 13.643 ( -0.220 0.984 0.559) 1.153 13.792 ( 0.302 -0.785 2.806) 2.930 13.838 ( -1.064 -0.539 2.432) 2.708 ======================= Grid point 52 (21/90) ======================= q-point: ( 0.40 0.11 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 16.131 2.963 8.771) 18.599 1.215 ( 16.458 7.799 5.435) 19.006 1.436 ( -11.644 2.054 4.473) 12.642 1.549 ( -13.675 6.630 2.878) 15.468 2.085 ( 11.314 8.525 2.947) 14.469 2.175 ( -0.787 3.403 -1.779) 3.920 2.249 ( 1.021 0.329 0.047) 1.074 2.373 ( 1.238 3.170 2.422) 4.177 2.533 ( 2.793 -2.034 1.929) 3.957 2.606 ( -0.680 -0.366 2.044) 2.185 2.699 ( 17.044 7.385 6.221) 19.590 3.170 ( -18.954 5.710 0.357) 19.798 3.507 ( -0.190 3.593 7.252) 8.096 3.636 ( -7.670 1.508 2.784) 8.298 5.596 ( 2.803 1.602 -2.415) 4.032 5.632 ( -0.569 2.093 -1.558) 2.670 6.173 ( 1.545 -0.343 0.730) 1.743 6.278 ( -0.465 1.696 2.548) 3.096 7.518 ( 0.521 0.417 1.916) 2.029 7.563 ( -1.410 1.509 2.542) 3.275 8.723 ( -0.101 -4.315 -10.348) 11.212 8.824 ( 0.602 -0.316 -7.219) 7.251 9.052 ( 0.621 -0.616 -3.304) 3.418 9.057 ( 0.207 -1.044 -4.345) 4.473 9.316 ( 2.569 -0.033 6.699) 7.175 9.392 ( -2.898 1.421 5.952) 6.771 9.794 ( 1.472 -1.285 1.055) 2.221 9.830 ( -1.852 0.192 0.292) 1.885 12.372 ( 0.218 -0.289 0.263) 0.447 12.378 ( -0.223 -0.244 0.203) 0.388 13.218 ( 1.024 -1.782 -6.190) 6.522 13.237 ( -0.636 -1.827 -6.334) 6.623 13.627 ( 0.421 1.019 0.330) 1.151 13.637 ( -0.357 1.048 0.472) 1.204 13.799 ( 0.524 -0.644 2.916) 3.031 13.815 ( -1.030 -0.509 2.882) 3.102 ======================= Grid point 55 (22/90) ======================= q-point: ( 0.00 0.22 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 0.000 19.822 2.809) 20.020 1.094 ( 0.000 18.284 7.165) 19.638 1.717 ( 0.000 1.832 1.871) 2.619 1.936 ( 0.000 17.410 4.936) 18.097 2.044 ( 0.000 6.862 -2.627) 7.347 2.147 ( 0.000 5.714 4.551) 7.305 2.308 ( 0.000 2.183 2.288) 3.162 2.347 ( 0.000 3.179 1.889) 3.698 2.481 ( 0.000 1.815 4.804) 5.136 2.511 ( 0.000 3.242 2.243) 3.943 2.718 ( 0.000 2.541 -0.077) 2.542 3.269 ( 0.000 7.013 -3.228) 7.720 3.798 ( 0.000 0.028 2.250) 2.250 4.001 ( 0.000 -2.129 3.690) 4.261 5.494 ( 0.000 0.363 -4.878) 4.891 5.671 ( 0.000 0.265 -4.393) 4.401 6.219 ( 0.000 5.622 5.298) 7.725 6.319 ( 0.000 5.117 2.165) 5.556 7.534 ( 0.000 1.491 3.290) 3.612 7.634 ( 0.000 1.416 1.558) 2.105 8.692 ( 0.000 -3.514 -11.331) 11.863 8.705 ( 0.000 -3.463 -6.594) 7.448 9.008 ( 0.000 -0.223 -3.155) 3.163 9.033 ( 0.000 -0.483 -1.060) 1.165 9.249 ( 0.000 -0.222 8.312) 8.315 9.538 ( 0.000 4.292 4.370) 6.125 9.680 ( 0.000 -5.254 2.715) 5.914 9.898 ( 0.000 -0.343 -0.799) 0.869 12.362 ( 0.000 -0.198 0.785) 0.810 12.376 ( 0.000 -0.367 0.266) 0.453 13.150 ( 0.000 -2.147 -4.061) 4.594 13.198 ( 0.000 -2.872 -4.493) 5.332 13.645 ( 0.000 1.568 0.214) 1.583 13.669 ( 0.000 1.178 0.418) 1.250 13.770 ( 0.000 -0.903 2.159) 2.340 13.824 ( 0.000 -1.730 1.506) 2.294 ======================= Grid point 56 (23/90) ======================= q-point: ( 0.20 0.22 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 3.679 15.773 7.761) 17.960 1.212 ( 8.588 16.108 3.460) 18.580 1.654 ( -5.449 2.258 2.432) 6.380 1.909 ( -7.366 5.876 -2.743) 9.814 2.065 ( 5.973 7.576 -1.205) 9.722 2.228 ( 3.803 6.353 4.011) 8.421 2.304 ( 0.088 3.510 0.202) 3.517 2.386 ( 3.726 4.217 4.048) 6.932 2.475 ( 0.021 0.675 2.464) 2.555 2.578 ( 6.149 5.497 5.089) 9.692 2.697 ( -0.012 4.930 0.900) 5.011 3.313 ( 3.527 5.789 -4.261) 8.007 3.763 ( -3.633 1.170 3.210) 4.987 3.869 ( -11.687 2.110 5.514) 13.093 5.525 ( 2.781 -1.030 -4.470) 5.364 5.670 ( -0.331 -0.098 -4.693) 4.705 6.215 ( -0.863 3.943 2.680) 4.845 6.333 ( 1.664 6.097 5.103) 8.123 7.533 ( 0.040 1.629 2.494) 2.979 7.623 ( -1.003 1.535 2.056) 2.755 8.650 ( -1.710 -4.125 -10.573) 11.477 8.757 ( 2.518 -2.828 -7.193) 8.128 9.017 ( 0.522 -1.207 -3.206) 3.465 9.034 ( 0.200 -0.448 -1.754) 1.821 9.267 ( 1.834 0.069 8.013) 8.221 9.498 ( -3.367 2.482 4.823) 6.384 9.709 ( 2.422 -3.070 2.442) 4.610 9.877 ( -1.910 -0.277 -0.337) 1.959 12.363 ( 0.053 -0.276 0.710) 0.763 12.375 ( -0.125 -0.341 0.401) 0.541 13.156 ( 0.602 -2.284 -4.186) 4.807 13.196 ( -0.248 -2.879 -4.525) 5.369 13.647 ( 0.190 1.485 0.201) 1.510 13.667 ( -0.158 1.228 0.416) 1.306 13.774 ( 0.327 -0.893 2.149) 2.350 13.816 ( -0.715 -1.437 1.715) 2.349 ======================= Grid point 57 (24/90) ======================= q-point: ( 0.40 0.22 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 9.600 7.479 6.513) 13.803 1.391 ( 4.104 7.143 2.270) 8.545 1.530 ( -2.286 7.721 2.923) 8.566 1.720 ( -10.253 9.121 -0.855) 13.750 2.164 ( 2.935 -0.958 -3.462) 4.639 2.261 ( 0.490 3.894 1.335) 4.145 2.302 ( -0.413 4.348 -2.698) 5.134 2.440 ( 0.914 2.406 4.743) 5.396 2.489 ( 1.099 -2.075 0.447) 2.390 2.597 ( -1.776 -0.078 1.988) 2.667 2.940 ( 19.805 15.191 4.376) 25.341 3.306 ( -9.782 6.574 -4.558) 12.637 3.628 ( -3.943 8.022 9.938) 13.367 3.685 ( -5.417 3.296 3.926) 7.458 5.592 ( 3.370 -2.208 -4.130) 5.769 5.648 ( -1.959 -1.389 -4.565) 5.158 6.191 ( -0.919 2.976 0.270) 3.127 6.369 ( 1.196 6.644 7.812) 10.324 7.538 ( 0.359 1.441 0.927) 1.750 7.600 ( -0.916 1.974 3.155) 3.832 8.629 ( -0.438 -4.580 -11.407) 12.299 8.793 ( 0.926 -2.370 -5.813) 6.346 9.021 ( 0.033 -2.052 -3.387) 3.961 9.040 ( 0.203 -0.764 -2.526) 2.647 9.319 ( 2.809 0.334 6.722) 7.293 9.424 ( -3.337 1.455 6.007) 7.024 9.766 ( 3.021 -1.289 1.628) 3.666 9.827 ( -2.879 -0.464 0.615) 2.980 12.364 ( 0.073 -0.453 0.489) 0.671 12.372 ( -0.120 -0.248 0.721) 0.772 13.171 ( 0.785 -2.578 -4.448) 5.201 13.187 ( -0.559 -2.838 -4.529) 5.374 13.652 ( 0.190 1.260 0.129) 1.281 13.663 ( -0.170 1.394 0.463) 1.479 13.783 ( 0.549 -0.910 2.092) 2.347 13.800 ( -0.788 -0.925 2.075) 2.405 ======================= Grid point 60 (25/90) ======================= q-point: ( 0.00 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 0.000 12.387 0.394) 12.394 1.422 ( 0.000 12.181 0.906) 12.215 1.774 ( 0.000 4.525 3.095) 5.482 1.986 ( 0.000 -1.757 -2.383) 2.960 2.153 ( 0.000 3.464 -4.725) 5.858 2.297 ( 0.000 2.099 0.106) 2.102 2.357 ( 0.000 1.730 2.668) 3.180 2.402 ( 0.000 -0.168 3.651) 3.655 2.539 ( 0.000 4.093 4.362) 5.981 2.650 ( 0.000 4.191 1.222) 4.365 2.903 ( 0.000 18.895 0.381) 18.899 3.398 ( 0.000 4.871 -8.034) 9.395 3.802 ( 0.000 0.257 3.290) 3.300 3.950 ( 0.000 -2.909 7.075) 7.650 5.496 ( 0.000 0.051 -4.929) 4.929 5.635 ( 0.000 -3.271 -5.391) 6.306 6.360 ( 0.000 7.078 4.698) 8.495 6.418 ( 0.000 4.411 3.247) 5.477 7.581 ( 0.000 2.721 2.673) 3.814 7.658 ( 0.000 0.807 1.629) 1.819 8.622 ( 0.000 -3.035 -10.806) 11.224 8.634 ( 0.000 -3.186 -7.446) 8.099 8.997 ( 0.000 -0.644 -1.841) 1.950 9.016 ( 0.000 -1.036 -0.785) 1.300 9.264 ( 0.000 1.859 8.814) 9.008 9.560 ( 0.000 -6.179 4.656) 7.736 9.635 ( 0.000 4.927 3.555) 6.075 9.874 ( 0.000 -1.933 0.385) 1.971 12.360 ( 0.000 -0.015 1.241) 1.242 12.370 ( 0.000 -0.288 0.739) 0.793 13.108 ( 0.000 -1.757 -2.477) 3.037 13.138 ( 0.000 -2.688 -2.813) 3.891 13.676 ( 0.000 1.303 0.356) 1.351 13.689 ( 0.000 0.770 0.565) 0.955 13.754 ( 0.000 -0.561 1.217) 1.340 13.787 ( 0.000 -1.712 0.937) 1.951 ======================= Grid point 61 (26/90) ======================= q-point: ( 0.20 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( -0.378 11.974 1.505) 12.074 1.493 ( 3.506 10.451 2.143) 11.230 1.719 ( -3.858 4.845 3.361) 7.047 1.968 ( -2.387 0.220 -3.456) 4.206 2.143 ( -0.374 3.158 -4.944) 5.879 2.288 ( -1.029 -0.061 1.314) 1.670 2.362 ( 1.166 1.370 0.841) 1.986 2.420 ( 0.885 -0.596 2.660) 2.866 2.521 ( -1.649 2.610 2.547) 4.003 2.646 ( -1.466 1.522 1.617) 2.661 3.006 ( 10.333 20.079 0.335) 22.584 3.419 ( 1.508 4.096 -8.581) 9.627 3.793 ( -0.834 1.558 4.254) 4.606 3.908 ( -4.015 1.381 8.285) 9.310 5.495 ( 0.284 -1.400 -4.750) 4.960 5.623 ( -1.335 -3.852 -5.372) 6.743 6.321 ( -2.232 5.610 1.315) 6.179 6.467 ( 3.175 6.231 6.792) 9.749 7.576 ( -0.353 2.307 1.753) 2.919 7.652 ( -0.586 1.128 2.426) 2.739 8.570 ( -2.134 -3.396 -10.959) 11.670 8.696 ( 3.014 -2.748 -6.748) 7.885 8.988 ( -0.669 -1.387 -2.203) 2.687 9.020 ( 0.177 -0.839 -1.123) 1.413 9.283 ( 1.781 1.559 8.224) 8.558 9.509 ( -3.500 -2.149 5.351) 6.745 9.682 ( 3.228 1.288 2.955) 4.562 9.857 ( -1.601 -1.617 0.670) 2.372 12.358 ( -0.154 -0.173 1.047) 1.072 12.369 ( -0.018 -0.183 1.085) 1.101 13.111 ( 0.321 -1.913 -2.611) 3.253 13.136 ( -0.238 -2.679 -2.872) 3.934 13.676 ( -0.013 1.169 0.286) 1.203 13.690 ( 0.024 0.921 0.633) 1.118 13.757 ( 0.289 -0.623 1.177) 1.363 13.785 ( -0.176 -1.419 1.067) 1.784 ======================= Grid point 62 (27/90) ======================= q-point: ( 0.40 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 1.466 8.137 2.713) 8.702 1.522 ( -0.982 6.938 4.655) 8.412 1.705 ( 3.234 7.151 1.059) 7.919 1.876 ( -5.771 4.591 -1.302) 7.488 2.140 ( 0.042 0.078 -5.409) 5.410 2.298 ( 1.751 -0.274 -0.233) 1.787 2.376 ( -0.467 2.120 -2.750) 3.503 2.432 ( 0.630 -1.934 1.355) 2.445 2.476 ( -2.070 0.375 2.997) 3.662 2.611 ( -1.154 1.224 3.353) 3.751 3.256 ( 11.856 13.546 -4.067) 18.455 3.422 ( -2.581 4.493 -8.934) 10.327 3.769 ( -1.649 4.807 6.379) 8.156 3.815 ( -3.362 8.869 11.564) 14.956 5.517 ( 1.741 -4.404 -5.312) 7.116 5.582 ( -2.333 -4.136 -4.345) 6.437 6.289 ( -0.843 5.543 -0.853) 5.671 6.518 ( 1.435 6.924 9.082) 11.510 7.571 ( -0.156 1.549 0.276) 1.581 7.640 ( -0.432 1.713 3.670) 4.073 8.543 ( -0.622 -3.584 -11.839) 12.386 8.741 ( 1.171 -2.401 -4.739) 5.441 8.977 ( -0.324 -2.017 -3.361) 3.933 9.021 ( -0.033 -0.992 -1.139) 1.511 9.327 ( 1.965 0.358 6.505) 6.805 9.444 ( -2.449 0.391 6.799) 7.238 9.747 ( 2.949 -0.413 1.855) 3.508 9.814 ( -2.461 -0.737 1.533) 2.992 12.355 ( -0.079 -0.366 0.867) 0.944 12.369 ( -0.028 -0.074 1.511) 1.513 13.120 ( 0.469 -2.255 -2.856) 3.669 13.129 ( -0.418 -2.574 -2.938) 3.929 13.675 ( -0.007 0.978 0.179) 0.995 13.690 ( 0.014 1.141 0.734) 1.357 13.764 ( 0.247 -0.875 1.032) 1.375 13.781 ( -0.176 -0.796 1.356) 1.583 ======================= Grid point 65 (28/90) ======================= q-point: ( 0.00 0.44 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 0.000 3.023 -0.032) 3.023 1.574 ( 0.000 2.961 0.312) 2.977 1.903 ( 0.000 6.031 -1.072) 6.125 1.965 ( 0.000 -0.703 -3.109) 3.187 2.207 ( 0.000 2.786 0.962) 2.948 2.284 ( 0.000 -3.367 2.112) 3.975 2.371 ( 0.000 0.047 1.788) 1.789 2.375 ( 0.000 -0.867 2.253) 2.414 2.629 ( 0.000 3.749 1.087) 3.903 2.674 ( 0.000 -0.644 -0.479) 0.802 3.283 ( 0.000 14.229 -6.548) 15.663 3.441 ( 0.000 -1.633 -11.248) 11.366 3.816 ( 0.000 1.568 7.038) 7.211 3.877 ( 0.000 -3.901 9.862) 10.605 5.508 ( 0.000 1.454 -5.178) 5.379 5.560 ( 0.000 -3.455 -5.401) 6.412 6.473 ( 0.000 3.273 3.620) 4.880 6.487 ( 0.000 1.748 3.298) 3.733 7.633 ( 0.000 2.113 2.351) 3.161 7.662 ( 0.000 -0.582 1.951) 2.036 8.578 ( 0.000 -1.044 -9.677) 9.734 8.583 ( 0.000 -1.526 -8.491) 8.627 8.988 ( 0.000 -0.096 -0.967) 0.972 8.996 ( 0.000 -0.799 -0.675) 1.045 9.328 ( 0.000 4.228 8.235) 9.257 9.434 ( 0.000 -5.852 6.697) 8.894 9.735 ( 0.000 4.574 2.637) 5.280 9.818 ( 0.000 -3.447 1.565) 3.786 12.361 ( 0.000 0.127 1.514) 1.519 12.365 ( 0.000 -0.188 1.294) 1.308 13.084 ( 0.000 -0.393 -1.713) 1.757 13.095 ( 0.000 -1.404 -1.851) 2.323 13.696 ( 0.000 0.603 0.646) 0.884 13.700 ( 0.000 0.212 0.795) 0.823 13.749 ( 0.000 0.040 0.507) 0.509 13.758 ( 0.000 -0.967 0.498) 1.088 ======================= Grid point 66 (29/90) ======================= q-point: ( 0.20 0.44 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( -0.978 2.682 -1.255) 3.118 1.640 ( 2.975 3.427 3.792) 5.914 1.852 ( -4.195 6.565 0.029) 7.791 1.957 ( -1.791 -1.239 -3.070) 3.764 2.194 ( -0.467 1.836 -1.372) 2.339 2.250 ( -2.047 -3.009 2.031) 4.168 2.372 ( 1.915 0.084 1.155) 2.238 2.406 ( 0.466 -0.455 1.546) 1.677 2.559 ( -4.885 0.978 -0.924) 5.067 2.675 ( -1.241 1.029 2.187) 2.717 3.346 ( 5.344 11.112 -7.928) 14.659 3.464 ( 1.647 -0.418 -11.344) 11.471 3.825 ( 1.237 1.472 7.632) 7.870 3.914 ( 2.664 -0.782 10.488) 10.849 5.481 ( -2.247 0.203 -5.648) 6.082 5.543 ( -1.566 -3.058 -4.524) 5.681 6.412 ( -2.444 2.532 0.076) 3.520 6.565 ( 3.934 2.672 6.887) 8.369 7.616 ( -1.262 1.180 0.983) 1.988 7.666 ( 0.140 0.280 3.188) 3.204 8.519 ( -2.279 -1.344 -10.950) 11.265 8.654 ( 3.316 -1.166 -6.477) 7.369 8.967 ( -1.291 -0.600 -1.921) 2.391 9.005 ( 0.196 -0.465 -0.457) 0.681 9.330 ( 0.174 2.624 7.394) 7.848 9.437 ( 0.315 -3.612 7.223) 8.081 9.739 ( 0.368 3.186 2.229) 3.905 9.812 ( -0.560 -2.596 1.905) 3.269 12.356 ( -0.346 -0.054 1.248) 1.296 12.368 ( 0.107 -0.028 1.767) 1.771 13.085 ( 0.042 -0.525 -1.834) 1.908 13.093 ( -0.152 -1.333 -1.939) 2.359 13.693 ( -0.179 0.434 0.460) 0.657 13.704 ( 0.250 0.415 0.960) 1.076 13.748 ( 0.024 -0.242 0.359) 0.434 13.763 ( 0.346 -0.621 0.714) 1.008 ======================= Grid point 67 (30/90) ======================= q-point: ( 0.40 0.44 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 0.606 3.779 0.086) 3.829 1.674 ( 0.213 5.903 6.299) 8.635 1.790 ( -0.678 1.740 0.455) 1.922 1.885 ( -3.940 -2.412 -0.847) 4.697 2.190 ( 0.115 3.665 -3.777) 5.264 2.266 ( 3.316 -2.309 -1.562) 4.332 2.366 ( -4.316 -1.637 -4.375) 6.360 2.425 ( 2.395 0.491 1.561) 2.901 2.486 ( -1.522 0.436 2.747) 3.170 2.632 ( -2.120 0.551 4.051) 4.605 3.450 ( 3.780 4.833 -10.197) 11.900 3.485 ( 0.071 1.533 -11.481) 11.583 3.859 ( 1.480 3.023 8.328) 8.983 3.955 ( 1.034 3.857 11.773) 12.432 5.440 ( -1.294 -2.311 -6.500) 7.019 5.511 ( -1.154 -2.148 -3.002) 3.867 6.381 ( -0.712 2.617 -1.998) 3.368 6.625 ( 1.643 2.879 9.059) 9.647 7.595 ( -0.608 0.651 -0.091) 0.895 7.666 ( -0.106 0.686 3.997) 4.057 8.490 ( -0.677 -1.380 -11.850) 11.949 8.703 ( 1.361 -1.008 -4.072) 4.410 8.946 ( -0.610 -0.865 -3.444) 3.603 9.005 ( -0.102 -0.477 -0.333) 0.591 9.333 ( 0.064 0.180 6.041) 6.044 9.444 ( 0.251 -0.165 7.999) 8.004 9.747 ( 0.362 0.220 1.270) 1.339 9.800 ( -0.489 -0.497 2.762) 2.849 12.350 ( -0.159 -0.128 1.210) 1.228 12.369 ( 0.011 0.014 2.138) 2.138 13.086 ( 0.114 -0.836 -2.039) 2.206 13.089 ( -0.181 -1.121 -2.072) 2.362 13.690 ( -0.060 0.401 0.302) 0.505 13.708 ( 0.104 0.501 1.087) 1.201 13.749 ( 0.039 -0.433 0.247) 0.500 13.769 ( 0.189 -0.326 0.933) 1.007 ======================= Grid point 90 (31/90) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 0.000 0.000 22.015) 22.015 1.086 ( 0.000 0.000 24.019) 24.019 1.607 ( 0.000 0.000 31.144) 31.144 1.777 ( 0.000 0.000 1.443) 1.443 1.930 ( 0.000 0.000 8.664) 8.664 2.150 ( 0.000 0.000 -4.335) 4.335 2.179 ( 0.000 0.000 0.062) 0.062 2.313 ( 0.000 0.000 1.482) 1.482 2.469 ( 0.000 0.000 3.065) 3.065 2.591 ( 0.000 0.000 5.615) 5.615 2.688 ( 0.000 0.000 1.367) 1.367 3.116 ( 0.000 0.000 1.580) 1.580 3.890 ( 0.000 0.000 4.829) 4.829 4.105 ( 0.000 0.000 5.285) 5.285 5.373 ( 0.000 0.000 -1.654) 1.654 5.558 ( 0.000 0.000 -3.869) 3.869 6.224 ( 0.000 0.000 11.114) 11.114 6.241 ( 0.000 0.000 7.938) 7.938 7.574 ( 0.000 0.000 -3.113) 3.113 7.626 ( 0.000 0.000 0.773) 0.773 8.577 ( 0.000 0.000 -9.950) 9.950 8.665 ( 0.000 0.000 -8.332) 8.332 8.870 ( 0.000 0.000 -7.292) 7.292 8.957 ( 0.000 0.000 -4.229) 4.229 9.401 ( 0.000 0.000 5.795) 5.795 9.557 ( 0.000 0.000 6.572) 6.572 9.823 ( 0.000 0.000 -1.097) 1.097 9.852 ( 0.000 0.000 1.143) 1.143 12.384 ( 0.000 0.000 0.941) 0.941 12.389 ( 0.000 0.000 0.343) 0.343 13.046 ( 0.000 0.000 -9.203) 9.203 13.089 ( 0.000 0.000 -10.271) 10.271 13.622 ( 0.000 0.000 1.433) 1.433 13.660 ( 0.000 0.000 1.898) 1.898 13.853 ( 0.000 0.000 2.398) 2.398 13.906 ( 0.000 0.000 2.312) 2.312 ======================= Grid point 91 (32/90) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 5.931 0.000 17.468) 18.447 1.182 ( 8.693 0.000 20.451) 22.222 1.710 ( -6.823 0.000 1.506) 6.987 1.731 ( 3.114 0.000 12.978) 13.347 1.947 ( 6.066 0.000 16.943) 17.997 2.121 ( -1.673 0.000 -2.600) 3.092 2.206 ( 2.976 0.000 1.418) 3.297 2.339 ( 1.505 0.000 0.712) 1.665 2.511 ( 5.123 0.000 4.645) 6.915 2.605 ( 1.208 0.000 5.102) 5.243 2.680 ( -0.556 0.000 1.835) 1.918 3.154 ( 2.774 0.000 -0.485) 2.816 3.839 ( -4.676 0.000 5.919) 7.543 3.940 ( -14.248 0.000 9.938) 17.371 5.437 ( 5.121 0.000 -2.720) 5.798 5.570 ( 0.755 0.000 -3.904) 3.976 6.233 ( 0.946 0.000 10.153) 10.197 6.273 ( 2.151 0.000 5.486) 5.892 7.560 ( -0.982 0.000 -1.473) 1.770 7.611 ( -1.400 0.000 0.737) 1.582 8.582 ( 0.578 0.000 -10.023) 10.040 8.642 ( -1.490 0.000 -8.467) 8.597 8.905 ( 2.449 0.000 -7.758) 8.135 8.964 ( 0.485 0.000 -4.766) 4.791 9.411 ( 1.075 0.000 6.049) 6.144 9.543 ( -1.387 0.000 6.572) 6.717 9.824 ( 0.010 0.000 -0.815) 0.815 9.843 ( -0.746 0.000 1.095) 1.325 12.383 ( -0.044 0.000 0.886) 0.887 12.388 ( -0.105 0.000 0.379) 0.393 13.054 ( 0.683 0.000 -9.373) 9.398 13.089 ( -0.088 0.000 -10.236) 10.237 13.626 ( 0.322 0.000 1.463) 1.498 13.656 ( -0.369 0.000 1.820) 1.858 13.857 ( 0.323 0.000 2.367) 2.389 13.898 ( -0.709 0.000 2.409) 2.511 ======================= Grid point 92 (33/90) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 13.243 0.000 7.887) 15.414 1.398 ( 11.562 0.000 13.726) 17.947 1.507 ( -12.537 0.000 2.661) 12.816 1.624 ( -9.733 0.000 8.183) 12.716 2.082 ( 2.837 0.000 5.742) 6.404 2.102 ( -0.354 0.000 0.321) 0.478 2.300 ( 4.473 0.000 2.570) 5.158 2.349 ( -0.714 0.000 0.756) 1.040 2.634 ( 1.506 0.000 3.804) 4.091 2.657 ( -0.132 0.000 2.493) 2.496 2.763 ( 18.134 0.000 8.661) 20.096 3.118 ( -10.605 0.000 -0.997) 10.652 3.685 ( -5.658 0.000 15.714) 16.701 3.723 ( -5.834 0.000 9.100) 10.809 5.532 ( 3.527 0.000 -3.534) 4.993 5.573 ( -0.701 0.000 -3.615) 3.682 6.263 ( 1.843 0.000 7.511) 7.733 6.292 ( -0.521 0.000 4.904) 4.932 7.552 ( 0.443 0.000 0.145) 0.467 7.576 ( -1.716 0.000 0.600) 1.818 8.599 ( 0.953 0.000 -9.978) 10.024 8.618 ( -0.976 0.000 -9.401) 9.452 8.947 ( 1.537 0.000 -7.147) 7.310 8.966 ( -0.410 0.000 -5.948) 5.962 9.448 ( 2.443 0.000 6.459) 6.906 9.501 ( -2.569 0.000 6.591) 7.074 9.824 ( 0.086 0.000 -0.142) 0.167 9.829 ( -0.475 0.000 0.612) 0.775 12.383 ( 0.062 0.000 0.689) 0.692 12.385 ( -0.128 0.000 0.493) 0.509 13.070 ( 0.813 0.000 -9.729) 9.763 13.084 ( -0.460 0.000 -10.067) 10.078 13.635 ( 0.544 0.000 1.524) 1.618 13.646 ( -0.562 0.000 1.654) 1.747 13.866 ( 0.589 0.000 2.484) 2.553 13.881 ( -0.877 0.000 2.541) 2.688 ======================= Grid point 95 (34/90) ======================= q-point: ( 0.00 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 0.000 1.733 21.467) 21.537 1.068 ( 0.000 7.791 17.804) 19.434 1.738 ( 0.000 -1.662 2.035) 2.627 1.823 ( 0.000 14.526 18.525) 23.541 1.984 ( 0.000 3.316 5.363) 6.305 2.132 ( 0.000 0.378 -0.767) 0.855 2.256 ( 0.000 6.258 1.013) 6.340 2.317 ( 0.000 1.077 2.625) 2.838 2.511 ( 0.000 3.108 3.327) 4.552 2.575 ( 0.000 -1.023 5.050) 5.152 2.702 ( 0.000 0.977 1.365) 1.678 3.138 ( 0.000 1.932 -0.436) 1.980 3.879 ( 0.000 -0.580 5.675) 5.704 4.107 ( 0.000 0.179 6.134) 6.136 5.387 ( 0.000 0.787 -3.589) 3.674 5.565 ( 0.000 0.351 -5.168) 5.180 6.268 ( 0.000 2.745 8.401) 8.838 6.289 ( 0.000 5.329 8.920) 10.390 7.566 ( 0.000 -0.272 -1.199) 1.229 7.636 ( 0.000 0.940 0.669) 1.153 8.545 ( 0.000 -2.706 -9.842) 10.207 8.628 ( 0.000 -3.088 -8.081) 8.651 8.888 ( 0.000 1.449 -6.824) 6.976 8.974 ( 0.000 1.103 -4.288) 4.428 9.401 ( 0.000 0.081 6.421) 6.422 9.580 ( 0.000 2.171 6.336) 6.698 9.797 ( 0.000 -2.159 0.857) 2.323 9.868 ( 0.000 1.063 -0.327) 1.113 12.383 ( 0.000 0.029 1.199) 1.200 12.388 ( 0.000 -0.094 0.469) 0.478 13.047 ( 0.000 0.011 -8.367) 8.367 13.088 ( 0.000 -0.195 -9.511) 9.513 13.632 ( 0.000 0.928 1.354) 1.641 13.667 ( 0.000 0.687 1.726) 1.858 13.842 ( 0.000 -1.033 2.319) 2.539 13.894 ( 0.000 -1.238 1.984) 2.338 ======================= Grid point 96 (35/90) ======================= q-point: ( 0.20 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 5.993 7.256 14.767) 17.510 1.176 ( 8.782 1.843 17.936) 20.056 1.688 ( -4.695 -0.584 3.566) 5.925 1.807 ( -6.503 4.191 3.845) 8.639 2.001 ( 5.253 3.947 6.917) 9.541 2.178 ( 2.459 3.194 1.453) 4.285 2.245 ( -0.025 5.042 3.628) 6.212 2.365 ( 3.913 3.714 3.241) 6.294 2.537 ( 2.958 0.875 4.303) 5.295 2.605 ( 3.476 1.507 5.067) 6.326 2.689 ( -0.670 0.697 2.168) 2.374 3.173 ( 2.595 1.692 -2.105) 3.746 3.838 ( -3.840 0.286 6.585) 7.628 3.965 ( -12.294 2.307 10.175) 16.124 5.439 ( 4.314 -0.202 -4.368) 6.143 5.573 ( 0.481 0.019 -5.048) 5.071 6.246 ( -1.023 1.492 7.233) 7.456 6.337 ( 2.982 5.548 8.484) 10.566 7.553 ( -0.935 -0.196 -0.578) 1.117 7.628 ( -0.814 1.445 0.817) 1.849 8.529 ( -1.112 -4.034 -9.898) 10.747 8.641 ( 0.980 -0.952 -8.371) 8.482 8.911 ( 1.755 0.627 -7.095) 7.336 8.973 ( -0.165 0.532 -4.705) 4.737 9.414 ( 1.290 0.293 6.608) 6.739 9.562 ( -1.693 1.792 6.402) 6.861 9.801 ( 0.418 -1.668 1.007) 1.993 9.858 ( -0.927 0.911 -0.215) 1.317 12.382 ( -0.073 -0.031 0.977) 0.980 12.388 ( 0.006 0.048 0.684) 0.686 13.053 ( 0.574 -0.105 -8.534) 8.554 13.087 ( -0.155 -0.256 -9.460) 9.465 13.635 ( 0.297 0.900 1.362) 1.659 13.664 ( -0.321 0.737 1.665) 1.849 13.846 ( 0.319 -1.046 2.313) 2.559 13.886 ( -0.669 -1.171 2.135) 2.525 ======================= Grid point 97 (36/90) ======================= q-point: ( 0.40 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 11.313 5.214 7.676) 14.632 1.385 ( 10.302 -0.165 11.577) 15.498 1.536 ( -9.808 2.689 4.339) 11.057 1.622 ( -10.017 1.165 5.424) 11.450 2.084 ( 1.833 1.920 -2.236) 3.470 2.203 ( 0.365 4.817 2.992) 5.683 2.258 ( 0.635 -1.578 1.298) 2.140 2.424 ( 1.250 5.335 2.725) 6.119 2.593 ( 1.675 -2.959 3.761) 5.070 2.646 ( -0.782 -0.905 2.272) 2.568 2.846 ( 16.625 6.822 7.110) 19.325 3.153 ( -7.886 2.875 -2.218) 8.682 3.718 ( -6.390 2.986 12.397) 14.263 3.761 ( -4.378 3.980 12.942) 14.230 5.525 ( 3.446 -1.059 -5.220) 6.344 5.571 ( -0.957 -0.494 -4.731) 4.852 6.231 ( -0.360 -0.566 6.183) 6.220 6.383 ( 1.218 6.423 7.987) 10.321 7.540 ( -0.217 -0.333 -0.236) 0.462 7.609 ( -0.782 2.312 1.248) 2.741 8.513 ( -0.355 -5.096 -10.216) 11.422 8.658 ( 0.532 0.849 -8.756) 8.814 8.943 ( 1.279 -0.327 -6.838) 6.964 8.965 ( -0.630 -0.068 -5.619) 5.654 9.453 ( 2.452 0.544 6.936) 7.377 9.516 ( -2.634 1.309 6.487) 7.122 9.815 ( 0.847 -0.617 0.836) 1.341 9.835 ( -1.122 0.303 0.175) 1.175 12.381 ( -0.027 -0.106 0.718) 0.727 12.388 ( -0.003 0.227 0.918) 0.945 13.067 ( 0.704 -0.306 -8.894) 8.928 13.081 ( -0.448 -0.322 -9.291) 9.308 13.643 ( 0.404 0.762 1.389) 1.635 13.656 ( -0.414 0.897 1.543) 1.832 13.855 ( 0.576 -1.053 2.364) 2.651 13.870 ( -0.816 -1.029 2.365) 2.705 ======================= Grid point 100 (37/90) ======================= q-point: ( 0.00 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 0.000 11.385 10.382) 15.408 1.265 ( 0.000 10.348 9.514) 14.057 1.744 ( 0.000 2.109 0.709) 2.225 1.977 ( 0.000 0.573 -0.112) 0.583 2.046 ( 0.000 3.223 3.316) 4.624 2.209 ( 0.000 5.205 -0.373) 5.219 2.361 ( 0.000 2.654 3.149) 4.118 2.426 ( 0.000 6.447 5.834) 8.695 2.570 ( 0.000 2.461 3.733) 4.471 2.602 ( 0.000 6.586 6.840) 9.495 2.722 ( 0.000 1.624 0.785) 1.804 3.184 ( 0.000 2.192 -5.308) 5.743 3.880 ( 0.000 0.756 6.776) 6.818 4.114 ( 0.000 0.441 8.068) 8.080 5.391 ( 0.000 -0.406 -5.586) 5.601 5.555 ( 0.000 -1.664 -7.475) 7.658 6.356 ( 0.000 5.595 8.581) 10.244 6.406 ( 0.000 5.545 7.013) 8.940 7.580 ( 0.000 1.720 0.747) 1.875 7.661 ( 0.000 1.342 0.476) 1.424 8.481 ( 0.000 -3.247 -9.414) 9.958 8.553 ( 0.000 -3.936 -8.048) 8.959 8.917 ( 0.000 1.163 -5.637) 5.756 8.987 ( 0.000 0.079 -3.719) 3.719 9.410 ( 0.000 0.924 7.742) 7.797 9.641 ( 0.000 3.593 5.785) 6.810 9.740 ( 0.000 -3.292 3.108) 4.528 9.886 ( 0.000 0.542 -0.390) 0.667 12.387 ( 0.000 0.114 0.940) 0.947 12.387 ( 0.000 0.350 1.814) 1.847 13.045 ( 0.000 -0.194 -6.431) 6.434 13.078 ( 0.000 -0.768 -7.502) 7.541 13.658 ( 0.000 1.514 1.186) 1.923 13.686 ( 0.000 1.009 1.383) 1.712 13.814 ( 0.000 -1.526 2.078) 2.578 13.857 ( 0.000 -2.228 1.571) 2.726 ======================= Grid point 101 (38/90) ======================= q-point: ( 0.20 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 5.053 8.086 10.524) 14.201 1.326 ( 5.465 10.909 7.813) 14.488 1.706 ( -3.694 2.334 2.370) 4.971 1.880 ( -8.293 3.111 0.385) 8.866 2.045 ( 1.833 0.723 -0.851) 2.147 2.239 ( 0.806 3.059 -1.886) 3.683 2.339 ( -1.830 3.153 2.919) 4.670 2.482 ( 3.457 2.130 4.641) 6.167 2.540 ( -1.025 2.396 3.966) 4.745 2.662 ( -0.352 1.013 2.055) 2.318 2.760 ( 8.823 9.390 5.854) 14.153 3.212 ( 1.998 1.755 -5.828) 6.406 3.861 ( -1.797 2.019 7.649) 8.113 4.029 ( -7.507 3.620 10.743) 13.597 5.418 ( 2.425 -1.859 -6.351) 7.048 5.555 ( -0.136 -2.008 -7.063) 7.344 6.300 ( -3.032 3.748 6.691) 8.247 6.475 ( 4.098 7.273 8.925) 12.221 7.564 ( -1.183 1.313 0.038) 1.768 7.664 ( 0.099 1.950 1.317) 2.355 8.440 ( -2.363 -4.312 -9.796) 10.961 8.602 ( 3.076 -2.528 -7.866) 8.816 8.923 ( 0.343 0.257 -5.946) 5.961 8.979 ( -0.617 0.098 -3.988) 4.036 9.426 ( 1.536 0.968 7.747) 7.957 9.608 ( -2.688 2.260 6.077) 7.018 9.763 ( 1.772 -1.758 2.775) 3.732 9.873 ( -1.194 0.507 -0.088) 1.300 12.383 ( -0.173 0.102 1.280) 1.296 12.392 ( 0.230 0.426 1.565) 1.638 13.049 ( 0.320 -0.353 -6.618) 6.635 13.076 ( -0.250 -0.822 -7.485) 7.535 13.660 ( 0.161 1.409 1.174) 1.841 13.684 ( -0.161 1.126 1.374) 1.783 13.818 ( 0.307 -1.537 2.067) 2.594 13.852 ( -0.419 -2.031 1.703) 2.684 ======================= Grid point 102 (39/90) ======================= q-point: ( 0.40 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 5.239 3.400 8.124) 10.247 1.463 ( 6.798 7.303 5.343) 11.318 1.612 ( -4.196 5.362 5.140) 8.531 1.707 ( -7.872 6.052 0.002) 9.929 2.095 ( 2.160 -1.446 -3.764) 4.574 2.244 ( 0.126 1.915 -1.718) 2.576 2.293 ( -2.207 2.358 1.178) 3.438 2.527 ( 0.947 0.565 3.355) 3.531 2.532 ( 0.108 0.300 3.816) 3.830 2.630 ( -1.261 -0.292 1.549) 2.019 3.009 ( 12.242 8.135 1.524) 14.777 3.214 ( -3.019 2.775 -4.852) 6.352 3.802 ( -3.658 5.186 9.723) 11.611 3.891 ( -3.597 8.148 15.796) 18.134 5.472 ( 2.288 -4.137 -8.244) 9.503 5.544 ( -0.917 -2.230 -5.713) 6.201 6.255 ( -1.245 2.765 6.374) 7.059 6.539 ( 1.777 8.274 9.532) 12.746 7.546 ( -0.509 0.767 -0.811) 1.226 7.662 ( -0.174 2.753 2.287) 3.583 8.407 ( -0.796 -4.974 -10.382) 11.540 8.650 ( 1.374 -1.286 -7.517) 7.749 8.924 ( -0.158 -1.567 -6.312) 6.506 8.971 ( -0.142 0.531 -4.498) 4.532 9.468 ( 2.238 0.766 7.777) 8.129 9.549 ( -2.678 1.739 6.489) 7.232 9.801 ( 1.850 -0.635 1.730) 2.611 9.842 ( -1.722 0.373 0.833) 1.949 12.380 ( -0.058 0.049 1.248) 1.250 12.396 ( 0.093 0.575 1.746) 1.841 13.057 ( 0.475 -0.657 -7.000) 7.047 13.069 ( -0.431 -0.866 -7.383) 7.447 13.663 ( 0.135 1.154 1.156) 1.639 13.680 ( -0.135 1.396 1.360) 1.954 13.826 ( 0.415 -1.650 2.018) 2.639 13.842 ( -0.488 -1.604 1.951) 2.572 ======================= Grid point 105 (40/90) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 0.000 10.178 3.140) 10.651 1.462 ( 0.000 8.097 3.127) 8.680 1.808 ( 0.000 3.679 0.220) 3.685 1.955 ( 0.000 -1.679 -0.799) 1.859 2.134 ( 0.000 5.214 2.898) 5.965 2.287 ( 0.000 2.540 -1.692) 3.052 2.402 ( 0.000 0.884 2.225) 2.394 2.449 ( 0.000 -1.466 1.509) 2.104 2.615 ( 0.000 2.039 2.930) 3.570 2.684 ( 0.000 -0.132 1.664) 1.669 2.914 ( 0.000 13.772 0.524) 13.782 3.218 ( 0.000 0.968 -9.932) 9.979 3.914 ( 0.000 2.651 8.614) 9.013 4.116 ( 0.000 -0.617 9.739) 9.758 5.378 ( 0.000 -0.601 -6.871) 6.897 5.497 ( 0.000 -3.664 -8.603) 9.351 6.479 ( 0.000 5.745 7.378) 9.351 6.510 ( 0.000 4.344 6.256) 7.617 7.629 ( 0.000 2.649 1.379) 2.986 7.686 ( 0.000 1.008 0.482) 1.117 8.421 ( 0.000 -2.322 -8.721) 9.025 8.473 ( 0.000 -3.663 -7.984) 8.784 8.935 ( 0.000 0.616 -4.206) 4.250 8.979 ( 0.000 -0.726 -3.098) 3.182 9.443 ( 0.000 2.233 8.817) 9.095 9.665 ( 0.000 -3.976 5.545) 6.823 9.721 ( 0.000 4.016 4.935) 6.363 9.886 ( 0.000 -0.639 0.719) 0.962 12.393 ( 0.000 0.432 1.743) 1.795 12.397 ( 0.000 0.509 2.545) 2.595 13.039 ( 0.000 -0.388 -4.538) 4.554 13.058 ( 0.000 -1.073 -5.330) 5.437 13.690 ( 0.000 1.476 1.165) 1.880 13.706 ( 0.000 0.892 1.168) 1.469 13.784 ( 0.000 -1.294 1.683) 2.123 13.809 ( 0.000 -2.181 1.212) 2.495 ======================= Grid point 106 (41/90) ======================= q-point: ( 0.20 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 0.983 7.036 3.650) 7.987 1.548 ( 4.866 9.713 2.899) 11.244 1.775 ( -2.792 3.999 1.826) 5.208 1.917 ( -3.907 0.072 -1.215) 4.092 2.088 ( -2.009 4.160 -0.018) 4.620 2.287 ( -1.058 1.254 -1.657) 2.332 2.385 ( -1.670 1.131 1.271) 2.384 2.457 ( 0.705 -2.196 1.971) 3.034 2.588 ( -1.768 0.711 3.819) 4.268 2.671 ( -1.377 0.916 0.485) 1.724 3.003 ( 7.747 11.459 -0.935) 13.864 3.239 ( 1.587 0.830 -9.420) 9.588 3.920 ( 0.421 3.531 8.951) 9.632 4.099 ( -1.527 2.774 11.184) 11.624 5.371 ( -0.444 -2.364 -7.842) 8.202 5.493 ( -0.377 -3.594 -7.591) 8.407 6.388 ( -4.137 4.269 5.612) 8.175 6.618 ( 5.554 6.135 8.451) 11.828 7.599 ( -2.045 1.747 -0.187) 2.696 7.704 ( 0.994 1.820 2.080) 2.937 8.359 ( -3.133 -3.281 -9.528) 10.553 8.548 ( 4.385 -2.439 -7.245) 8.813 8.918 ( -1.503 -0.549 -4.743) 5.006 8.980 ( 0.009 -0.066 -3.069) 3.069 9.455 ( 1.138 1.804 8.675) 8.933 9.628 ( -2.556 -0.939 6.310) 6.873 9.753 ( 2.080 1.226 3.895) 4.583 9.875 ( -0.987 -0.367 1.042) 1.481 12.387 ( -0.267 0.323 1.997) 2.040 12.404 ( 0.415 0.660 2.509) 2.627 13.039 ( 0.022 -0.544 -4.741) 4.772 13.055 ( -0.322 -1.109 -5.372) 5.495 13.689 ( -0.098 1.278 1.113) 1.697 13.708 ( 0.121 1.105 1.240) 1.665 13.787 ( 0.219 -1.377 1.651) 2.161 13.809 ( 0.017 -1.915 1.286) 2.307 ======================= Grid point 107 (42/90) ======================= q-point: ( 0.40 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 1.155 4.375 3.173) 5.527 1.624 ( 2.429 7.926 5.098) 9.732 1.746 ( 0.851 6.343 2.273) 6.791 1.816 ( -5.041 3.269 -3.044) 6.735 2.072 ( -0.258 0.601 -1.789) 1.905 2.269 ( 0.334 -0.287 -2.416) 2.456 2.327 ( -3.353 0.637 -1.092) 3.583 2.479 ( 1.046 -1.516 3.443) 3.905 2.562 ( -0.676 0.036 4.796) 4.844 2.645 ( -0.832 1.342 0.020) 1.579 3.155 ( 5.320 5.692 -6.281) 10.008 3.261 ( 0.292 1.685 -7.462) 7.656 3.922 ( -0.257 5.853 9.115) 10.836 4.068 ( -1.032 8.230 14.567) 16.763 5.367 ( 0.016 -5.449 -9.711) 11.135 5.483 ( -0.437 -3.317 -5.690) 6.601 6.331 ( -1.442 4.016 5.111) 6.658 6.702 ( 2.316 7.003 9.729) 12.209 7.566 ( -0.929 1.045 -1.449) 2.014 7.716 ( 0.216 2.311 3.298) 4.033 8.317 ( -1.042 -3.594 -10.340) 10.996 8.619 ( 2.094 -1.521 -6.250) 6.765 8.887 ( -1.153 -1.825 -5.826) 6.213 8.980 ( 0.000 0.251 -3.035) 3.045 9.482 ( 1.142 0.500 8.452) 8.543 9.581 ( -1.642 1.238 6.888) 7.188 9.791 ( 1.432 -0.348 2.381) 2.800 9.851 ( -1.129 0.454 2.027) 2.364 12.384 ( -0.087 0.255 2.080) 2.097 12.411 ( 0.178 0.798 2.782) 2.900 13.041 ( 0.198 -0.860 -5.129) 5.204 13.047 ( -0.384 -1.104 -5.385) 5.510 13.687 ( -0.043 1.069 1.070) 1.513 13.710 ( 0.057 1.340 1.313) 1.877 13.791 ( 0.156 -1.591 1.594) 2.257 13.810 ( -0.009 -1.406 1.410) 1.991 ======================= Grid point 110 (43/90) ======================= q-point: ( 0.00 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 0.000 3.302 1.393) 3.583 1.588 ( 0.000 3.006 1.389) 3.312 1.880 ( 0.000 2.903 -0.814) 3.015 1.923 ( 0.000 -1.480 -0.896) 1.730 2.248 ( 0.000 5.322 2.825) 6.026 2.316 ( 0.000 -0.346 0.769) 0.843 2.399 ( 0.000 -0.749 0.928) 1.193 2.405 ( 0.000 -2.048 0.525) 2.114 2.653 ( 0.000 1.462 1.118) 1.840 2.673 ( 0.000 -0.645 0.422) 0.770 3.136 ( 0.000 7.115 -8.000) 10.706 3.217 ( 0.000 -1.379 -11.513) 11.595 3.989 ( 0.000 4.445 10.559) 11.457 4.076 ( 0.000 -3.328 10.663) 11.170 5.378 ( 0.000 0.934 -7.813) 7.869 5.422 ( 0.000 -3.167 -8.499) 9.069 6.568 ( 0.000 2.470 6.062) 6.546 6.575 ( 0.000 1.676 5.769) 6.008 7.677 ( 0.000 1.772 1.282) 2.187 7.697 ( 0.000 -0.142 0.838) 0.849 8.392 ( 0.000 -0.304 -8.138) 8.143 8.411 ( 0.000 -2.102 -7.930) 8.204 8.947 ( 0.000 0.611 -3.131) 3.190 8.962 ( 0.000 -0.861 -2.798) 2.928 9.502 ( 0.000 3.436 8.889) 9.530 9.580 ( 0.000 -4.068 7.691) 8.701 9.800 ( 0.000 3.417 3.729) 5.057 9.857 ( 0.000 -2.118 2.241) 3.083 12.402 ( 0.000 0.359 2.558) 2.583 12.405 ( 0.000 0.162 2.895) 2.899 13.033 ( 0.000 -0.072 -3.573) 3.574 13.039 ( 0.000 -0.683 -3.874) 3.934 13.715 ( 0.000 0.850 1.303) 1.556 13.720 ( 0.000 0.374 1.246) 1.301 13.765 ( 0.000 -0.440 1.175) 1.254 13.773 ( 0.000 -1.205 0.953) 1.536 ======================= Grid point 111 (44/90) ======================= q-point: ( 0.20 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( -0.650 2.418 1.601) 2.972 1.694 ( 5.318 3.802 0.801) 6.586 1.850 ( -2.302 2.561 -0.009) 3.443 1.904 ( -2.325 -0.767 -1.164) 2.711 2.192 ( -3.602 5.006 1.155) 6.274 2.282 ( -3.719 -2.076 0.659) 4.310 2.390 ( -1.306 0.036 -0.542) 1.414 2.414 ( 1.080 -1.647 1.086) 2.249 2.587 ( -2.582 -0.240 3.269) 4.172 2.697 ( -0.521 1.009 -0.161) 1.147 3.181 ( 3.644 5.455 -8.753) 10.939 3.241 ( 1.920 -0.942 -11.077) 11.282 3.991 ( 0.824 2.593 9.265) 9.656 4.131 ( 4.012 0.373 11.974) 12.633 5.334 ( -3.269 -0.991 -9.138) 9.755 5.430 ( 0.099 -1.979 -6.862) 7.142 6.456 ( -4.439 1.881 4.428) 6.546 6.710 ( 6.362 2.430 7.889) 10.422 7.626 ( -2.791 0.751 -0.598) 2.952 7.733 ( 1.514 0.789 2.754) 3.241 8.311 ( -3.461 -1.243 -9.316) 10.015 8.511 ( 5.149 -1.025 -6.761) 8.560 8.908 ( -2.640 -0.338 -4.064) 4.858 8.978 ( 0.511 -0.084 -2.331) 2.388 9.496 ( -0.451 1.865 8.843) 9.049 9.587 ( 0.587 -2.067 7.623) 7.920 9.794 ( -0.438 1.932 3.210) 3.772 9.859 ( 0.049 -1.051 2.580) 2.786 12.394 ( -0.362 0.204 2.633) 2.666 12.415 ( 0.565 0.335 3.124) 3.193 13.030 ( -0.225 -0.174 -3.761) 3.771 13.035 ( -0.326 -0.661 -3.985) 4.053 13.709 ( -0.326 0.570 1.184) 1.353 13.727 ( 0.393 0.705 1.398) 1.615 13.763 ( -0.038 -0.797 1.146) 1.397 13.780 ( 0.489 -0.817 0.984) 1.369 ======================= Grid point 112 (45/90) ======================= q-point: ( 0.40 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 1.131 2.649 0.421) 2.911 1.763 ( 1.455 4.357 0.421) 4.612 1.815 ( -2.127 -0.087 -2.397) 3.206 1.849 ( -0.794 1.310 3.937) 4.224 2.134 ( -1.946 4.392 -1.595) 5.062 2.228 ( -0.740 -3.370 -1.474) 3.752 2.315 ( -3.457 -1.016 -1.002) 3.740 2.469 ( 2.429 0.078 2.918) 3.797 2.563 ( -0.355 0.110 4.617) 4.632 2.665 ( -1.741 0.480 -0.698) 1.936 3.237 ( 1.261 2.142 -11.654) 11.916 3.283 ( 1.777 0.481 -8.789) 8.980 4.016 ( 1.029 2.665 7.945) 8.442 4.197 ( 1.924 3.576 13.199) 13.809 5.277 ( -1.758 -2.595 -9.957) 10.439 5.425 ( -0.276 -1.771 -5.512) 5.797 6.396 ( -1.429 1.870 3.690) 4.377 6.807 ( 2.677 2.746 9.522) 10.265 7.583 ( -1.245 0.450 -1.896) 2.312 7.751 ( 0.340 0.903 3.939) 4.055 8.265 ( -1.104 -1.300 -10.243) 10.384 8.595 ( 2.628 -0.632 -5.375) 6.016 8.858 ( -1.757 -0.812 -5.556) 5.883 8.982 ( 0.032 0.015 -2.007) 2.007 9.488 ( -0.267 0.138 8.791) 8.796 9.598 ( 0.341 0.408 7.475) 7.494 9.787 ( -0.200 -0.063 2.575) 2.584 9.858 ( -0.036 0.211 2.939) 2.947 12.389 ( -0.117 0.164 2.729) 2.736 12.424 ( 0.244 0.404 3.529) 3.561 13.026 ( -0.099 -0.423 -4.113) 4.136 13.029 ( -0.241 -0.541 -4.121) 4.163 13.704 ( -0.115 0.490 1.135) 1.241 13.733 ( 0.155 0.864 1.490) 1.730 13.764 ( 0.035 -0.968 1.172) 1.520 13.788 ( 0.244 -0.595 0.970) 1.164 ======================= Grid point 135 (46/90) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 0.000 0.000 15.566) 15.566 1.482 ( 0.000 0.000 15.923) 15.923 1.768 ( 0.000 0.000 -1.820) 1.820 1.912 ( 0.000 0.000 1.130) 1.130 2.084 ( 0.000 0.000 -1.656) 1.656 2.115 ( 0.000 0.000 10.317) 10.317 2.331 ( 0.000 0.000 13.792) 13.792 2.335 ( 0.000 0.000 0.324) 0.324 2.538 ( 0.000 0.000 3.788) 3.788 2.704 ( 0.000 0.000 5.906) 5.906 2.707 ( 0.000 0.000 0.488) 0.488 3.123 ( 0.000 0.000 -1.437) 1.437 4.067 ( 0.000 0.000 14.093) 14.093 4.282 ( 0.000 0.000 12.940) 12.940 5.305 ( 0.000 0.000 -5.558) 5.558 5.435 ( 0.000 0.000 -9.050) 9.050 6.440 ( 0.000 0.000 12.342) 12.342 6.485 ( 0.000 0.000 15.316) 15.316 7.476 ( 0.000 0.000 -7.405) 7.405 7.589 ( 0.000 0.000 -5.461) 5.461 8.441 ( 0.000 0.000 -3.081) 3.081 8.516 ( 0.000 0.000 -6.164) 6.164 8.724 ( 0.000 0.000 -7.584) 7.584 8.857 ( 0.000 0.000 -5.983) 5.983 9.501 ( 0.000 0.000 4.570) 4.570 9.679 ( 0.000 0.000 5.859) 5.859 9.790 ( 0.000 0.000 -2.384) 2.384 9.869 ( 0.000 0.000 0.495) 0.495 12.404 ( 0.000 0.000 1.396) 1.396 12.411 ( 0.000 0.000 1.984) 1.984 12.863 ( 0.000 0.000 -9.355) 9.355 12.883 ( 0.000 0.000 -10.572) 10.572 13.662 ( 0.000 0.000 2.665) 2.665 13.709 ( 0.000 0.000 3.123) 3.123 13.878 ( 0.000 0.000 0.041) 0.041 13.931 ( 0.000 0.000 0.112) 0.112 ======================= Grid point 136 (47/90) ======================= q-point: ( 0.20 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( -0.062 0.000 14.134) 14.134 1.522 ( 3.792 0.000 13.498) 14.020 1.706 ( -6.044 0.000 -1.181) 6.158 1.858 ( -4.376 0.000 1.857) 4.753 2.088 ( 0.881 0.000 -0.247) 0.915 2.160 ( 2.292 0.000 6.006) 6.428 2.348 ( 0.937 0.000 9.485) 9.531 2.353 ( 1.193 0.000 0.257) 1.220 2.624 ( 8.424 0.000 5.965) 10.322 2.706 ( 0.222 0.000 5.351) 5.355 2.713 ( 1.086 0.000 1.521) 1.869 3.123 ( -0.454 0.000 -2.944) 2.978 4.043 ( -2.004 0.000 15.809) 15.935 4.202 ( -6.911 0.000 16.681) 18.056 5.349 ( 3.699 0.000 -6.506) 7.484 5.446 ( 0.882 0.000 -8.980) 9.023 6.448 ( 0.628 0.000 11.815) 11.832 6.477 ( -0.644 0.000 14.606) 14.620 7.481 ( 0.490 0.000 -6.960) 6.977 7.573 ( -1.499 0.000 -5.511) 5.711 8.443 ( 0.184 0.000 -3.463) 3.468 8.497 ( -1.487 0.000 -5.694) 5.885 8.751 ( 2.193 0.000 -7.961) 8.258 8.854 ( -0.426 0.000 -6.459) 6.473 9.517 ( 1.564 0.000 4.863) 5.109 9.665 ( -1.449 0.000 5.794) 5.972 9.796 ( 0.602 0.000 -2.014) 2.102 9.858 ( -1.020 0.000 0.350) 1.078 12.404 ( -0.020 0.000 1.446) 1.446 12.409 ( -0.165 0.000 1.934) 1.941 12.867 ( 0.377 0.000 -9.533) 9.540 12.884 ( 0.012 0.000 -10.522) 10.522 13.666 ( 0.377 0.000 2.699) 2.725 13.704 ( -0.492 0.000 3.067) 3.106 13.882 ( 0.374 0.000 0.073) 0.381 13.924 ( -0.595 0.000 0.157) 0.615 ======================= Grid point 137 (48/90) ======================= q-point: ( 0.40 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 5.474 0.000 8.208) 9.866 1.540 ( -8.340 0.000 1.672) 8.506 1.630 ( 5.530 0.000 8.934) 10.507 1.752 ( -5.888 0.000 4.355) 7.323 2.124 ( 2.424 0.000 1.960) 3.117 2.168 ( -1.361 0.000 3.729) 3.970 2.361 ( 0.567 0.000 3.209) 3.258 2.368 ( 0.146 0.000 0.832) 0.845 2.706 ( 0.566 0.000 2.481) 2.544 2.710 ( 0.044 0.000 3.985) 3.985 2.879 ( 12.139 0.000 2.363) 12.366 3.070 ( -5.737 0.000 -3.743) 6.850 4.011 ( -0.311 0.000 20.273) 20.275 4.061 ( -5.474 0.000 22.117) 22.784 5.422 ( 2.896 0.000 -7.835) 8.353 5.455 ( -0.367 0.000 -8.597) 8.605 6.458 ( 0.374 0.000 11.664) 11.670 6.466 ( -0.435 0.000 12.948) 12.955 7.499 ( 1.362 0.000 -6.162) 6.311 7.535 ( -2.038 0.000 -5.685) 6.039 8.451 ( 0.664 0.000 -4.329) 4.380 8.469 ( -1.151 0.000 -5.093) 5.221 8.797 ( 2.214 0.000 -7.996) 8.297 8.836 ( -1.454 0.000 -7.366) 7.509 9.563 ( 2.830 0.000 5.354) 6.056 9.622 ( -2.710 0.000 5.641) 6.258 9.812 ( 0.929 0.000 -1.132) 1.464 9.834 ( -1.182 0.000 -0.209) 1.201 12.404 ( 0.040 0.000 1.587) 1.587 12.406 ( -0.145 0.000 1.780) 1.785 12.876 ( 0.414 0.000 -9.936) 9.945 12.882 ( -0.178 0.000 -10.319) 10.320 13.676 ( 0.650 0.000 2.793) 2.867 13.691 ( -0.719 0.000 2.933) 3.019 13.893 ( 0.697 0.000 0.166) 0.717 13.909 ( -0.843 0.000 0.212) 0.869 ======================= Grid point 140 (49/90) ======================= q-point: ( 0.00 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 0.000 2.024 12.615) 12.776 1.433 ( 0.000 -2.506 15.767) 15.965 1.759 ( 0.000 -0.541 0.414) 0.682 1.942 ( 0.000 1.464 -1.572) 2.148 2.112 ( 0.000 0.484 7.686) 7.701 2.113 ( 0.000 2.471 -1.160) 2.730 2.372 ( 0.000 2.759 2.581) 3.778 2.418 ( 0.000 7.255 10.561) 12.813 2.568 ( 0.000 2.461 2.555) 3.547 2.666 ( 0.000 -1.360 3.352) 3.618 2.741 ( 0.000 1.456 3.352) 3.655 3.109 ( 0.000 -1.296 -2.769) 3.057 4.067 ( 0.000 0.233 14.311) 14.313 4.291 ( 0.000 0.865 12.776) 12.806 5.297 ( 0.000 -0.850 -6.167) 6.225 5.423 ( 0.000 -1.259 -9.682) 9.763 6.468 ( 0.000 2.719 12.045) 12.348 6.516 ( 0.000 2.770 13.853) 14.127 7.492 ( 0.000 1.577 -6.609) 6.794 7.596 ( 0.000 0.717 -5.572) 5.618 8.415 ( 0.000 -2.181 -2.719) 3.485 8.489 ( 0.000 -2.403 -5.448) 5.954 8.750 ( 0.000 2.204 -7.186) 7.516 8.872 ( 0.000 1.137 -6.128) 6.233 9.511 ( 0.000 1.025 5.023) 5.127 9.699 ( 0.000 1.817 5.674) 5.958 9.792 ( 0.000 0.090 -1.443) 1.446 9.870 ( 0.000 0.223 0.384) 0.444 12.406 ( 0.000 0.258 1.630) 1.651 12.417 ( 0.000 0.567 2.332) 2.400 12.878 ( 0.000 1.294 -8.763) 8.858 12.895 ( 0.000 1.011 -10.056) 10.107 13.670 ( 0.000 0.759 2.546) 2.656 13.713 ( 0.000 0.361 2.914) 2.936 13.868 ( 0.000 -0.959 0.196) 0.978 13.916 ( 0.000 -1.384 0.163) 1.394 ======================= Grid point 141 (50/90) ======================= q-point: ( 0.20 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 1.158 3.265 11.840) 12.337 1.493 ( 4.717 -1.873 13.226) 14.167 1.719 ( -4.211 1.141 0.476) 4.388 1.876 ( -6.237 1.107 2.063) 6.662 2.031 ( -0.888 -1.394 0.803) 1.838 2.197 ( 2.629 0.423 1.613) 3.113 2.350 ( -1.800 2.374 3.753) 4.792 2.453 ( 1.460 6.145 4.080) 7.519 2.631 ( 4.234 -0.691 4.853) 6.478 2.681 ( 1.628 0.134 2.313) 2.832 2.757 ( 3.457 3.034 4.659) 6.547 3.115 ( 0.200 -0.707 -3.940) 4.008 4.049 ( -1.658 0.756 15.629) 15.735 4.224 ( -5.666 2.092 16.199) 17.289 5.329 ( 2.685 -1.977 -7.430) 8.144 5.436 ( 1.053 -1.104 -9.116) 9.243 6.441 ( -1.653 0.692 12.486) 12.614 6.548 ( 1.961 5.170 12.719) 13.869 7.487 ( -0.337 0.735 -6.429) 6.480 7.590 ( -0.666 1.544 -5.615) 5.861 8.393 ( -1.552 -3.595 -3.255) 5.092 8.505 ( 1.057 -0.208 -4.849) 4.967 8.766 ( 1.402 1.404 -7.568) 7.824 8.864 ( -0.792 0.799 -6.417) 6.515 9.528 ( 1.643 1.096 5.226) 5.587 9.681 ( -1.656 1.512 5.612) 6.044 9.801 ( 0.719 0.311 -1.131) 1.375 9.859 ( -0.970 0.268 0.276) 1.043 12.406 ( -0.050 0.266 1.724) 1.745 12.417 ( -0.009 0.691 2.262) 2.365 12.881 ( 0.255 1.165 -8.958) 9.037 12.895 ( -0.041 0.954 -9.991) 10.036 13.673 ( 0.335 0.715 2.575) 2.693 13.708 ( -0.423 0.433 2.866) 2.929 13.871 ( 0.355 -0.975 0.220) 1.061 13.910 ( -0.518 -1.302 0.212) 1.417 ======================= Grid point 142 (51/90) ======================= q-point: ( 0.40 0.11 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 5.052 3.942 7.006) 9.495 1.562 ( -3.653 1.053 4.354) 5.780 1.629 ( 1.582 1.648 7.430) 7.774 1.751 ( -5.511 -0.883 6.091) 8.262 2.041 ( 0.791 -2.482 -1.344) 2.931 2.243 ( 2.181 0.840 1.716) 2.899 2.302 ( -2.608 -0.309 2.333) 3.512 2.468 ( 0.259 5.311 1.468) 5.516 2.666 ( 0.487 -2.989 3.657) 4.748 2.697 ( 0.044 -1.040 3.086) 3.257 2.923 ( 9.312 3.267 0.503) 9.882 3.088 ( -3.529 1.426 -4.350) 5.780 4.010 ( -1.723 0.758 18.853) 18.947 4.121 ( -3.126 4.827 21.695) 22.444 5.379 ( 1.675 -3.719 -9.768) 10.585 5.453 ( 0.433 -0.687 -7.622) 7.665 6.416 ( -0.655 -0.500 12.429) 12.457 6.577 ( 0.799 6.985 11.775) 13.714 7.483 ( -0.063 -0.660 -6.202) 6.238 7.574 ( -0.594 2.938 -5.606) 6.356 8.369 ( -0.614 -4.618 -3.649) 5.918 8.521 ( 0.454 1.844 -4.554) 4.934 8.798 ( 1.430 -0.130 -7.982) 8.110 8.842 ( -1.189 0.771 -6.884) 7.029 9.575 ( 2.855 1.150 5.566) 6.360 9.635 ( -2.782 1.229 5.628) 6.397 9.817 ( 0.822 0.383 -0.663) 1.124 9.838 ( -1.024 0.437 -0.036) 1.114 12.405 ( -0.035 0.283 1.854) 1.876 12.417 ( 0.003 0.879 2.163) 2.335 12.887 ( 0.314 0.937 -9.429) 9.481 12.892 ( -0.184 0.886 -9.728) 9.770 13.682 ( 0.492 0.549 2.669) 2.769 13.698 ( -0.545 0.645 2.738) 2.865 13.881 ( 0.610 -1.057 0.281) 1.253 13.897 ( -0.717 -1.106 0.282) 1.348 ======================= Grid point 145 (52/90) ======================= q-point: ( 0.00 0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 0.000 4.210 7.392) 8.507 1.440 ( 0.000 3.386 11.944) 12.415 1.765 ( 0.000 1.483 2.024) 2.509 1.955 ( 0.000 -0.034 -1.903) 1.903 2.149 ( 0.000 2.939 6.269) 6.924 2.170 ( 0.000 2.867 -2.255) 3.648 2.425 ( 0.000 2.049 3.211) 3.809 2.516 ( 0.000 0.196 3.230) 3.236 2.616 ( 0.000 1.854 1.053) 2.132 2.685 ( 0.000 2.527 0.683) 2.617 2.787 ( 0.000 4.475 5.292) 6.930 3.073 ( 0.000 -2.010 -5.784) 6.123 4.085 ( 0.000 1.638 14.490) 14.582 4.313 ( 0.000 1.044 12.211) 12.256 5.269 ( 0.000 -1.748 -7.264) 7.471 5.379 ( 0.000 -2.934 -10.670) 11.066 6.546 ( 0.000 4.537 10.879) 11.787 6.586 ( 0.000 3.712 11.152) 11.754 7.540 ( 0.000 2.878 -5.285) 6.018 7.617 ( 0.000 1.207 -5.670) 5.797 8.365 ( 0.000 -2.439 -1.853) 3.063 8.429 ( 0.000 -3.196 -4.040) 5.151 8.800 ( 0.000 2.376 -6.209) 6.648 8.893 ( 0.000 0.690 -5.852) 5.893 9.544 ( 0.000 2.096 6.037) 6.390 9.750 ( 0.000 2.948 5.137) 5.922 9.786 ( 0.000 -0.755 1.285) 1.490 9.881 ( 0.000 0.812 -0.055) 0.814 12.417 ( 0.000 0.828 2.291) 2.436 12.435 ( 0.000 1.112 3.108) 3.301 12.909 ( 0.000 1.561 -7.365) 7.528 12.919 ( 0.000 1.142 -8.648) 8.723 13.692 ( 0.000 1.312 2.245) 2.601 13.723 ( 0.000 0.576 2.391) 2.459 13.842 ( 0.000 -1.447 0.596) 1.565 13.877 ( 0.000 -2.276 0.377) 2.307 ======================= Grid point 146 (53/90) ======================= q-point: ( 0.20 0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 2.121 4.041 8.224) 9.405 1.489 ( 4.349 2.710 8.744) 10.135 1.748 ( -1.730 1.965 2.492) 3.614 1.900 ( -6.045 1.033 0.135) 6.134 2.049 ( -3.804 2.697 1.999) 5.074 2.208 ( 0.965 1.180 -0.625) 1.647 2.395 ( -2.881 1.551 2.591) 4.174 2.542 ( 1.404 0.552 1.073) 1.851 2.609 ( -0.272 0.457 3.194) 3.238 2.690 ( -0.497 -0.068 1.443) 1.527 2.852 ( 6.400 5.719 2.597) 8.968 3.095 ( 1.615 -1.211 -6.028) 6.357 4.079 ( -0.791 2.190 14.724) 14.907 4.280 ( -2.577 3.102 14.923) 15.458 5.271 ( 0.262 -3.519 -9.131) 9.789 5.398 ( 1.398 -2.594 -9.155) 9.618 6.478 ( -3.234 2.659 11.362) 12.109 6.669 ( 4.505 6.237 10.872) 13.319 7.512 ( -2.000 1.516 -5.839) 6.355 7.632 ( 0.897 2.475 -5.433) 6.037 8.316 ( -2.805 -3.628 -2.125) 5.054 8.485 ( 3.440 -1.522 -3.569) 5.185 8.797 ( -0.364 1.294 -6.739) 6.872 8.883 ( -0.793 0.965 -5.816) 5.948 9.561 ( 1.610 1.986 6.078) 6.594 9.720 ( -2.265 1.886 5.119) 5.907 9.805 ( 1.166 0.221 1.320) 1.775 9.872 ( -0.815 0.938 -0.005) 1.242 12.417 ( -0.017 0.830 2.438) 2.575 12.437 ( 0.236 1.283 3.065) 3.331 12.909 ( -0.044 1.367 -7.632) 7.754 12.917 ( -0.159 1.064 -8.540) 8.608 13.694 ( 0.174 1.191 2.271) 2.570 13.721 ( -0.193 0.747 2.368) 2.490 13.845 ( 0.297 -1.482 0.595) 1.624 13.874 ( -0.286 -2.119 0.407) 2.177 ======================= Grid point 147 (54/90) ======================= q-point: ( 0.40 0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 1.033 0.543 3.448) 3.641 1.597 ( 5.821 3.764 7.355) 10.107 1.707 ( -1.770 4.200 4.674) 6.529 1.750 ( -6.965 2.403 4.044) 8.405 2.023 ( 0.132 0.242 -2.688) 2.702 2.232 ( 1.660 -0.123 -0.010) 1.665 2.321 ( -3.644 0.705 1.602) 4.042 2.560 ( 0.471 2.859 -0.426) 2.929 2.606 ( -0.097 -2.240 3.883) 4.483 2.677 ( -0.420 -0.801 3.624) 3.735 2.985 ( 4.827 2.389 -3.594) 6.475 3.115 ( 0.123 1.049 -5.465) 5.566 4.050 ( -1.496 3.005 15.406) 15.767 4.241 ( -0.922 6.500 19.675) 20.742 5.279 ( 0.339 -5.820 -11.496) 12.890 5.421 ( 0.663 -2.412 -7.343) 7.758 6.434 ( -1.094 1.928 11.785) 11.991 6.737 ( 1.876 8.115 10.895) 13.714 7.479 ( -0.922 0.215 -6.547) 6.615 7.643 ( 0.186 3.544 -5.276) 6.358 8.276 ( -1.025 -4.279 -2.059) 4.858 8.540 ( 1.663 0.209 -3.139) 3.559 8.785 ( -0.612 -1.102 -7.796) 7.897 8.870 ( -0.307 1.782 -5.756) 6.033 9.605 ( 2.605 1.585 6.215) 6.923 9.667 ( -2.753 1.748 5.538) 6.427 9.824 ( 0.625 0.327 0.525) 0.879 9.855 ( -0.656 1.233 0.397) 1.452 12.417 ( -0.008 0.858 2.609) 2.747 12.442 ( 0.144 1.536 3.065) 3.431 12.908 ( 0.028 0.992 -8.289) 8.348 12.913 ( -0.156 0.992 -8.148) 8.210 13.698 ( 0.161 0.889 2.340) 2.509 13.716 ( -0.172 1.127 2.303) 2.570 13.852 ( 0.383 -1.641 0.605) 1.791 13.866 ( -0.378 -1.759 0.446) 1.854 ======================= Grid point 150 (55/90) ======================= q-point: ( 0.00 0.33 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 0.000 5.333 4.389) 6.907 1.547 ( 0.000 5.907 6.680) 8.917 1.818 ( 0.000 3.303 1.491) 3.625 1.947 ( 0.000 -0.677 -0.302) 0.741 2.222 ( 0.000 3.794 4.852) 6.159 2.232 ( 0.000 3.174 -3.460) 4.695 2.444 ( 0.000 -0.507 1.944) 2.009 2.475 ( 0.000 -3.073 1.184) 3.293 2.643 ( 0.000 0.971 -0.041) 0.972 2.699 ( 0.000 -0.598 -0.154) 0.618 2.913 ( 0.000 5.700 -0.709) 5.743 3.034 ( 0.000 -1.559 -8.374) 8.518 4.138 ( 0.000 3.432 14.066) 14.479 4.323 ( 0.000 -0.293 11.538) 11.541 5.232 ( 0.000 -1.595 -8.178) 8.332 5.308 ( 0.000 -3.711 -10.766) 11.388 6.640 ( 0.000 4.192 9.072) 9.994 6.660 ( 0.000 3.192 8.992) 9.542 7.602 ( 0.000 2.874 -4.640) 5.458 7.643 ( 0.000 1.205 -5.455) 5.587 8.321 ( 0.000 -1.690 -1.112) 2.023 8.364 ( 0.000 -2.903 -2.561) 3.871 8.843 ( 0.000 1.765 -5.046) 5.345 8.899 ( 0.000 -0.075 -5.057) 5.057 9.596 ( 0.000 2.863 6.908) 7.477 9.761 ( 0.000 -1.737 4.061) 4.417 9.813 ( 0.000 3.021 4.234) 5.201 9.897 ( 0.000 0.518 0.342) 0.620 12.440 ( 0.000 1.252 3.107) 3.350 12.459 ( 0.000 1.053 3.787) 3.931 12.936 ( 0.000 0.940 -5.902) 5.977 12.938 ( 0.000 0.678 -6.865) 6.899 13.721 ( 0.000 1.394 1.928) 2.379 13.735 ( 0.000 0.599 1.800) 1.897 13.812 ( 0.000 -1.312 1.057) 1.684 13.829 ( 0.000 -2.207 0.686) 2.311 ======================= Grid point 151 (56/90) ======================= q-point: ( 0.20 0.33 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( -0.920 3.247 5.440) 6.402 1.592 ( 3.444 5.248 1.824) 6.537 1.807 ( -0.887 3.430 2.283) 4.215 1.913 ( -3.331 0.478 0.284) 3.377 2.128 ( -5.168 4.480 2.906) 7.431 2.241 ( -0.796 1.772 -2.137) 2.888 2.407 ( -3.491 -0.578 0.950) 3.664 2.501 ( 2.163 -2.995 1.765) 4.095 2.638 ( -0.704 1.306 0.391) 1.535 2.681 ( -1.223 -0.566 1.764) 2.220 2.958 ( 3.554 3.877 -3.803) 6.491 3.071 ( 3.019 -0.922 -7.411) 8.055 4.135 ( -0.427 2.905 12.794) 13.127 4.341 ( 1.573 2.532 13.600) 13.923 5.194 ( -2.537 -3.545 -10.289) 11.175 5.335 ( 1.679 -3.134 -8.687) 9.386 6.538 ( -4.167 2.817 9.686) 10.915 6.790 ( 6.605 5.120 9.115) 12.366 7.544 ( -3.474 1.483 -5.737) 6.869 7.685 ( 2.103 2.458 -4.943) 5.907 8.249 ( -3.594 -2.728 -0.999) 4.621 8.451 ( 5.031 -1.537 -2.304) 5.743 8.814 ( -2.567 0.353 -5.745) 6.303 8.903 ( 0.228 0.892 -4.758) 4.846 9.607 ( 1.070 2.434 6.896) 7.391 9.740 ( -1.725 -0.226 4.969) 5.264 9.822 ( 0.597 1.502 3.005) 3.412 9.892 ( -0.450 0.818 0.557) 1.087 12.438 ( -0.066 1.126 3.311) 3.498 12.466 ( 0.582 1.334 3.805) 4.074 12.931 ( -0.410 0.714 -6.450) 6.503 12.935 ( -0.284 0.641 -6.547) 6.584 13.719 ( -0.130 1.135 1.928) 2.242 13.738 ( 0.208 0.917 1.851) 2.076 13.814 ( 0.185 -1.392 1.045) 1.750 13.829 ( 0.044 -2.016 0.646) 2.117 ======================= Grid point 152 (57/90) ======================= q-point: ( 0.40 0.33 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -1.251 0.481 -0.070) 1.342 1.660 ( 2.395 0.760 -2.198) 3.339 1.779 ( -1.906 4.204 4.602) 6.518 1.853 ( -1.196 5.664 4.064) 7.073 2.059 ( -1.629 3.203 0.570) 3.639 2.234 ( 0.565 -0.167 -1.025) 1.182 2.325 ( -3.564 -0.277 0.620) 3.628 2.549 ( 2.193 -1.666 2.887) 3.990 2.612 ( -1.583 0.809 -1.489) 2.319 2.665 ( -0.324 -0.331 4.691) 4.713 3.015 ( 1.517 0.601 -7.747) 7.917 3.130 ( 2.027 0.416 -6.335) 6.664 4.121 ( -0.611 3.498 11.475) 12.012 4.373 ( 1.078 5.843 16.439) 17.480 5.155 ( -1.093 -5.705 -11.916) 13.256 5.359 ( 0.603 -3.255 -7.206) 7.930 6.483 ( -1.313 2.472 10.363) 10.734 6.893 ( 2.968 6.560 9.956) 12.287 7.488 ( -1.678 0.494 -7.033) 7.248 7.713 ( 0.632 3.028 -4.890) 5.786 8.199 ( -1.279 -3.082 -0.582) 3.387 8.539 ( 2.954 -0.211 -1.502) 3.321 8.758 ( -2.238 -1.358 -7.220) 7.680 8.905 ( 0.059 1.450 -4.574) 4.799 9.634 ( 1.329 1.130 7.064) 7.276 9.702 ( -1.608 1.532 5.482) 5.915 9.831 ( 0.269 0.327 1.632) 1.686 9.883 ( -0.307 1.315 1.063) 1.718 12.438 ( 0.000 1.071 3.526) 3.685 12.476 ( 0.326 1.649 3.971) 4.313 12.923 ( -0.245 0.425 -6.942) 6.959 12.929 ( -0.192 0.497 -6.446) 6.468 13.717 ( -0.043 0.924 1.953) 2.161 13.741 ( 0.089 1.219 1.907) 2.266 13.818 ( 0.138 -1.585 1.037) 1.899 13.830 ( 0.004 -1.639 0.572) 1.736 ======================= Grid point 155 (58/90) ======================= q-point: ( 0.00 0.44 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 0.000 3.058 3.667) 4.775 1.640 ( 0.000 2.301 4.095) 4.697 1.885 ( 0.000 2.766 1.262) 3.040 1.926 ( 0.000 -1.380 0.938) 1.669 2.295 ( 0.000 2.844 1.393) 3.167 2.296 ( 0.000 2.628 -2.732) 3.791 2.408 ( 0.000 -2.227 0.047) 2.227 2.411 ( 0.000 -2.659 0.289) 2.675 2.663 ( 0.000 0.926 -0.211) 0.950 2.681 ( 0.000 -0.929 0.094) 0.934 2.991 ( 0.000 1.972 -6.537) 6.828 3.012 ( 0.000 -0.659 -8.932) 8.956 4.219 ( 0.000 4.129 12.817) 13.466 4.293 ( 0.000 -2.703 11.621) 11.931 5.214 ( 0.000 0.089 -8.976) 8.976 5.241 ( 0.000 -2.463 -9.944) 10.245 6.704 ( 0.000 1.734 7.778) 7.969 6.708 ( 0.000 1.255 7.775) 7.876 7.648 ( 0.000 1.469 -4.692) 4.917 7.660 ( 0.000 0.269 -5.043) 5.050 8.301 ( 0.000 -0.193 -0.908) 0.929 8.316 ( 0.000 -1.641 -1.407) 2.161 8.873 ( 0.000 1.137 -4.291) 4.439 8.891 ( 0.000 -0.631 -4.345) 4.391 9.658 ( 0.000 3.011 7.009) 7.628 9.716 ( 0.000 -2.552 6.040) 6.557 9.867 ( 0.000 2.101 2.984) 3.649 9.896 ( 0.000 -0.686 1.559) 1.703 12.464 ( 0.000 0.913 3.733) 3.843 12.472 ( 0.000 0.147 3.999) 4.002 12.947 ( 0.000 0.230 -5.460) 5.465 12.947 ( 0.000 0.213 -5.102) 5.106 13.745 ( 0.000 0.774 1.650) 1.822 13.747 ( 0.000 0.446 1.435) 1.503 13.791 ( 0.000 -0.705 1.311) 1.489 13.793 ( 0.000 -1.086 1.014) 1.486 ======================= Grid point 156 (59/90) ======================= q-point: ( 0.20 0.44 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -3.179 1.629 3.037) 4.689 1.671 ( 0.509 2.044 -1.908) 2.842 1.865 ( -1.050 1.698 1.962) 2.799 1.926 ( 0.056 0.609 2.559) 2.631 2.218 ( -4.708 3.864 0.803) 6.143 2.267 ( -3.504 0.176 -1.710) 3.903 2.375 ( -3.154 -1.908 -0.337) 3.701 2.445 ( 3.355 -1.795 0.999) 3.934 2.655 ( -0.128 0.247 2.821) 2.834 2.677 ( -1.304 0.251 -0.876) 1.590 3.004 ( 0.954 0.760 -9.091) 9.172 3.062 ( 4.014 -0.037 -7.163) 8.211 4.184 ( -1.204 1.499 10.666) 10.838 4.377 ( 5.408 0.848 13.115) 14.212 5.139 ( -4.477 -1.507 -10.681) 11.679 5.284 ( 1.693 -1.484 -8.060) 8.368 6.582 ( -4.565 1.205 8.453) 9.682 6.866 ( 7.750 1.993 8.000) 11.315 7.567 ( -4.261 0.611 -5.732) 7.168 7.724 ( 2.633 1.057 -4.638) 5.437 8.209 ( -3.960 -1.042 -0.327) 4.108 8.427 ( 5.899 -0.658 -1.569) 6.139 8.817 ( -3.844 0.020 -4.996) 6.304 8.916 ( 0.915 0.343 -3.966) 4.084 9.655 ( -0.253 1.870 7.243) 7.484 9.720 ( 0.329 -1.250 5.858) 5.999 9.853 ( -1.026 1.036 2.601) 2.982 9.902 ( 0.246 0.153 1.648) 1.673 12.457 ( -0.224 0.568 3.917) 3.964 12.487 ( 0.953 0.561 4.135) 4.281 12.939 ( -0.618 0.162 -5.572) 5.609 12.943 ( -0.435 0.165 -5.290) 5.311 13.737 ( -0.319 0.534 1.631) 1.745 13.757 ( 0.513 0.792 1.578) 1.839 13.789 ( -0.011 -1.021 1.305) 1.657 13.799 ( 0.350 -0.804 0.880) 1.242 ======================= Grid point 157 (60/90) ======================= q-point: ( 0.40 0.44 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -2.341 0.821 -3.238) 4.079 1.648 ( -1.807 -0.874 -7.571) 7.832 1.863 ( 0.584 2.773 4.605) 5.407 1.941 ( 1.026 2.374 4.097) 4.846 2.136 ( -2.779 3.586 1.319) 4.725 2.211 ( -1.337 -1.984 -0.419) 2.429 2.313 ( -2.114 -0.645 0.603) 2.291 2.525 ( 4.002 -0.604 1.906) 4.473 2.622 ( -3.216 0.309 -2.240) 3.931 2.661 ( 0.068 -0.122 5.188) 5.189 3.018 ( 0.342 -0.109 -10.522) 10.528 3.134 ( 2.275 0.091 -6.840) 7.209 4.177 ( 0.108 1.581 8.913) 9.053 4.463 ( 2.467 2.472 13.942) 14.372 5.065 ( -2.196 -2.466 -11.593) 12.054 5.304 ( 0.389 -1.674 -6.943) 7.152 6.523 ( -1.392 1.108 9.140) 9.311 6.991 ( 3.705 2.539 9.354) 10.376 7.496 ( -2.221 0.224 -7.339) 7.671 7.759 ( 0.813 1.212 -4.634) 4.858 8.154 ( -1.378 -1.138 0.259) 1.806 8.535 ( 3.984 -0.120 -0.569) 4.026 8.736 ( -3.341 -0.596 -6.655) 7.470 8.926 ( 0.187 0.509 -3.761) 3.800 9.650 ( -0.161 0.360 7.602) 7.612 9.726 ( 0.187 0.641 5.585) 5.625 9.837 ( -0.441 0.149 2.291) 2.338 9.903 ( -0.025 0.550 1.483) 1.582 12.455 ( -0.018 0.508 4.123) 4.154 12.503 ( 0.486 0.739 4.487) 4.573 12.927 ( -0.381 0.052 -5.939) 5.951 12.934 ( -0.283 0.081 -5.447) 5.455 13.733 ( -0.098 0.489 1.720) 1.791 13.764 ( 0.204 0.986 1.677) 1.957 13.790 ( 0.062 -1.129 1.340) 1.753 13.804 ( 0.158 -0.730 0.627) 0.975 ======================= Grid point 180 (61/90) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 0.000 0.000 9.625) 9.625 1.676 ( 0.000 0.000 4.279) 4.279 1.729 ( 0.000 0.000 -1.734) 1.734 1.855 ( 0.000 0.000 -4.936) 4.936 2.118 ( 0.000 0.000 5.189) 5.189 2.315 ( 0.000 0.000 -2.523) 2.523 2.319 ( 0.000 0.000 10.140) 10.140 2.509 ( 0.000 0.000 3.451) 3.451 2.608 ( 0.000 0.000 3.284) 3.284 2.701 ( 0.000 0.000 -1.269) 1.269 2.821 ( 0.000 0.000 6.178) 6.178 3.057 ( 0.000 0.000 -5.014) 5.014 4.426 ( 0.000 0.000 21.650) 21.650 4.582 ( 0.000 0.000 16.953) 16.953 5.151 ( 0.000 0.000 -10.406) 10.406 5.201 ( 0.000 0.000 -15.160) 15.160 6.708 ( 0.000 0.000 14.948) 14.948 6.801 ( 0.000 0.000 16.797) 16.797 7.281 ( 0.000 0.000 -12.550) 12.550 7.407 ( 0.000 0.000 -12.669) 12.669 8.447 ( 0.000 0.000 -0.801) 0.801 8.461 ( 0.000 0.000 4.456) 4.456 8.584 ( 0.000 0.000 -6.570) 6.570 8.727 ( 0.000 0.000 -7.280) 7.280 9.584 ( 0.000 0.000 4.030) 4.030 9.732 ( 0.000 0.000 -3.450) 3.450 9.778 ( 0.000 0.000 4.194) 4.194 9.868 ( 0.000 0.000 -0.646) 0.646 12.450 ( 0.000 0.000 3.430) 3.430 12.465 ( 0.000 0.000 3.660) 3.660 12.691 ( 0.000 0.000 -8.960) 8.960 12.693 ( 0.000 0.000 -8.024) 8.024 13.724 ( 0.000 0.000 3.621) 3.621 13.778 ( 0.000 0.000 3.878) 3.878 13.855 ( 0.000 0.000 -2.275) 2.275 13.910 ( 0.000 0.000 -2.139) 2.139 ======================= Grid point 181 (62/90) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( -1.749 0.000 9.739) 9.894 1.665 ( -2.135 0.000 1.680) 2.717 1.697 ( -1.360 0.000 0.543) 1.464 1.831 ( -2.246 0.000 -3.916) 4.514 2.140 ( 2.124 0.000 5.552) 5.944 2.298 ( -1.626 0.000 7.861) 8.027 2.334 ( 1.517 0.000 -2.344) 2.792 2.456 ( -3.399 0.000 1.930) 3.909 2.698 ( 4.891 0.000 1.789) 5.208 2.732 ( 4.324 0.000 0.087) 4.325 2.813 ( -0.774 0.000 5.665) 5.717 3.040 ( -1.738 0.000 -5.326) 5.602 4.432 ( 0.647 0.000 22.695) 22.705 4.558 ( -2.176 0.000 19.060) 19.184 5.178 ( 2.260 0.000 -11.313) 11.537 5.215 ( 1.193 0.000 -14.980) 15.027 6.711 ( 0.332 0.000 14.893) 14.897 6.784 ( -1.565 0.000 16.501) 16.575 7.287 ( 0.694 0.000 -12.649) 12.668 7.390 ( -1.631 0.000 -12.795) 12.898 8.441 ( -0.452 0.000 -0.029) 0.453 8.454 ( -0.586 0.000 4.086) 4.128 8.603 ( 1.667 0.000 -7.028) 7.223 8.717 ( -1.019 0.000 -7.508) 7.577 9.603 ( 1.900 0.000 4.137) 4.552 9.746 ( 1.285 0.000 -3.094) 3.350 9.762 ( -1.549 0.000 4.150) 4.430 9.854 ( -1.319 0.000 -0.768) 1.526 12.450 ( 0.070 0.000 3.473) 3.474 12.463 ( -0.219 0.000 3.667) 3.674 12.692 ( 0.099 0.000 -8.936) 8.936 12.693 ( 0.076 0.000 -8.178) 8.178 13.729 ( 0.437 0.000 3.647) 3.673 13.772 ( -0.561 0.000 3.861) 3.902 13.860 ( 0.436 0.000 -2.246) 2.288 13.904 ( -0.560 0.000 -2.136) 2.208 ======================= Grid point 182 (63/90) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 0.255 0.000 7.845) 7.850 1.588 ( -3.758 0.000 3.388) 5.060 1.715 ( 2.249 0.000 -0.093) 2.251 1.773 ( -3.160 0.000 -2.181) 3.839 2.197 ( 3.183 0.000 5.423) 6.289 2.258 ( -2.540 0.000 5.495) 6.053 2.364 ( 1.375 0.000 -1.503) 2.036 2.397 ( -2.179 0.000 0.059) 2.180 2.753 ( 2.074 0.000 2.543) 3.281 2.790 ( -1.487 0.000 4.323) 4.571 2.869 ( 6.792 0.000 -2.568) 7.262 2.981 ( -4.192 0.000 -5.115) 6.614 4.457 ( 1.904 0.000 24.049) 24.124 4.506 ( -2.718 0.000 22.734) 22.896 5.222 ( 1.642 0.000 -12.989) 13.093 5.235 ( 0.388 0.000 -14.297) 14.303 6.723 ( 0.866 0.000 15.072) 15.097 6.748 ( -1.636 0.000 15.755) 15.840 7.310 ( 1.555 0.000 -12.844) 12.938 7.349 ( -2.163 0.000 -12.929) 13.109 8.436 ( 0.030 0.000 1.487) 1.487 8.442 ( -0.538 0.000 2.997) 3.045 8.644 ( 2.194 0.000 -7.635) 7.944 8.687 ( -1.929 0.000 -7.781) 8.016 9.655 ( 3.041 0.000 4.208) 5.192 9.717 ( -2.803 0.000 4.142) 5.001 9.780 ( 1.910 0.000 -2.206) 2.918 9.820 ( -1.941 0.000 -1.281) 2.326 12.453 ( 0.180 0.000 3.569) 3.573 12.457 ( -0.269 0.000 3.647) 3.657 12.694 ( 0.078 0.000 -8.805) 8.806 12.695 ( 0.029 0.000 -8.515) 8.516 13.741 ( 0.754 0.000 3.718) 3.794 13.757 ( -0.830 0.000 3.804) 3.893 13.872 ( 0.773 0.000 -2.184) 2.317 13.889 ( -0.851 0.000 -2.142) 2.305 ======================= Grid point 185 (64/90) ======================= q-point: ( 0.00 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 0.000 -1.913 6.366) 6.647 1.630 ( 0.000 -2.553 4.161) 4.882 1.775 ( 0.000 2.794 1.579) 3.209 1.887 ( 0.000 1.767 -3.358) 3.794 2.138 ( 0.000 1.488 4.224) 4.479 2.248 ( 0.000 -1.529 4.399) 4.657 2.417 ( 0.000 4.288 2.933) 5.195 2.535 ( 0.000 1.980 1.640) 2.571 2.614 ( 0.000 0.570 2.349) 2.417 2.687 ( 0.000 -1.053 -0.646) 1.235 2.831 ( 0.000 0.997 5.065) 5.162 3.032 ( 0.000 -2.334 -4.907) 5.434 4.422 ( 0.000 -0.333 20.923) 20.925 4.579 ( 0.000 -0.279 15.984) 15.986 5.137 ( 0.000 -1.279 -10.338) 10.417 5.184 ( 0.000 -1.589 -14.958) 15.042 6.725 ( 0.000 1.607 14.049) 14.141 6.804 ( 0.000 0.329 15.052) 15.056 7.312 ( 0.000 2.839 -11.412) 11.760 7.418 ( 0.000 1.042 -12.082) 12.127 8.434 ( 0.000 -1.162 -0.185) 1.176 8.435 ( 0.000 -1.964 3.660) 4.154 8.621 ( 0.000 2.991 -5.486) 6.248 8.741 ( 0.000 1.168 -7.199) 7.293 9.601 ( 0.000 1.622 4.255) 4.554 9.747 ( 0.000 1.335 -3.057) 3.336 9.793 ( 0.000 1.436 3.960) 4.213 9.873 ( 0.000 0.406 -0.355) 0.539 12.457 ( 0.000 0.724 3.670) 3.741 12.477 ( 0.000 1.130 3.916) 4.076 12.710 ( 0.000 1.700 -8.724) 8.888 12.715 ( 0.000 2.052 -7.756) 8.023 13.729 ( 0.000 0.452 3.399) 3.429 13.777 ( 0.000 -0.090 3.578) 3.580 13.850 ( 0.000 -0.519 -1.958) 2.025 13.899 ( 0.000 -1.079 -1.892) 2.178 ======================= Grid point 186 (65/90) ======================= q-point: ( 0.20 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 0.163 -0.217 6.809) 6.815 1.649 ( 1.373 -1.681 2.852) 3.584 1.741 ( -2.859 3.697 1.959) 5.068 1.856 ( -2.713 1.409 -2.951) 4.249 2.109 ( -1.884 -1.447 6.404) 6.830 2.250 ( 0.354 -2.193 2.595) 3.416 2.395 ( -2.024 2.918 1.784) 3.974 2.491 ( -2.052 2.518 -0.077) 3.249 2.700 ( 3.327 -0.390 1.802) 3.803 2.714 ( 3.948 -0.857 1.440) 4.289 2.834 ( 0.674 1.665 3.458) 3.897 3.023 ( -0.980 -1.600 -5.413) 5.729 4.421 ( -0.126 -0.834 21.228) 21.244 4.569 ( -0.791 0.901 18.433) 18.472 5.137 ( 0.264 -3.270 -12.641) 13.059 5.218 ( 2.519 -0.341 -13.305) 13.546 6.711 ( -1.049 0.230 14.843) 14.882 6.817 ( 0.904 2.822 14.472) 14.773 7.304 ( -0.574 1.560 -11.899) 12.015 7.409 ( -0.863 1.823 -12.297) 12.461 8.398 ( -1.529 -2.525 2.866) 4.114 8.472 ( 1.583 0.253 1.348) 2.095 8.627 ( 0.513 2.078 -6.342) 6.693 8.729 ( -1.067 1.122 -7.254) 7.417 9.620 ( 1.842 1.556 4.289) 4.920 9.755 ( 0.475 0.938 -1.461) 1.800 9.782 ( -0.886 1.684 2.673) 3.281 9.859 ( -1.239 0.479 -0.485) 1.414 12.458 ( 0.079 0.771 3.740) 3.820 12.476 ( -0.052 1.272 3.949) 4.149 12.709 ( -0.069 1.590 -8.662) 8.807 12.716 ( 0.048 1.949 -7.989) 8.224 13.733 ( 0.396 0.412 3.429) 3.476 13.772 ( -0.481 -0.005 3.575) 3.608 13.854 ( 0.396 -0.559 -1.950) 2.067 13.894 ( -0.488 -1.005 -1.895) 2.200 ======================= Grid point 187 (66/90) ======================= q-point: ( 0.40 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 0.078 0.897 5.656) 5.727 1.642 ( -1.784 4.242 4.596) 6.504 1.727 ( 2.236 1.516 1.134) 2.929 1.791 ( -3.387 0.787 -1.791) 3.911 2.085 ( -0.468 -5.553 5.880) 8.101 2.269 ( 1.485 -3.233 -0.251) 3.567 2.341 ( -2.697 1.670 2.701) 4.166 2.470 ( -0.279 3.562 -1.345) 3.818 2.734 ( 1.056 -1.925 3.482) 4.117 2.769 ( 0.388 -0.948 4.287) 4.408 2.888 ( 3.900 1.036 -3.164) 5.128 2.988 ( -2.269 0.592 -5.678) 6.143 4.416 ( -0.256 -2.333 21.761) 21.888 4.558 ( -0.236 3.379 22.352) 22.607 5.146 ( 0.380 -5.035 -14.364) 15.225 5.260 ( 1.259 0.269 -12.538) 12.604 6.694 ( -0.489 -0.686 15.645) 15.668 6.831 ( 0.381 5.615 14.043) 15.128 7.295 ( -0.231 -0.647 -12.750) 12.769 7.390 ( -0.663 3.176 -12.572) 12.984 8.377 ( -0.552 -2.939 3.749) 4.795 8.495 ( 0.630 2.328 1.668) 2.932 8.640 ( 0.666 -0.320 -8.009) 8.043 8.705 ( -1.050 1.700 -7.076) 7.353 9.670 ( 2.903 1.370 4.225) 5.306 9.730 ( -2.550 1.157 4.024) 4.903 9.791 ( 1.400 1.074 -1.883) 2.580 9.828 ( -1.626 0.819 -1.031) 2.093 12.459 ( 0.049 0.816 3.867) 3.953 12.476 ( -0.029 1.535 3.990) 4.275 12.708 ( -0.039 1.391 -8.676) 8.787 12.717 ( 0.024 1.800 -8.253) 8.447 13.744 ( 0.638 0.268 3.521) 3.589 13.760 ( -0.691 0.208 3.520) 3.593 13.865 ( 0.679 -0.680 -1.911) 2.139 13.881 ( -0.737 -0.827 -1.919) 2.215 ======================= Grid point 190 (67/90) ======================= q-point: ( 0.00 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 0.000 2.082 4.888) 5.313 1.616 ( 0.000 1.449 4.903) 5.113 1.820 ( 0.000 1.838 3.151) 3.648 1.913 ( 0.000 1.011 -2.082) 2.315 2.163 ( 0.000 0.850 2.197) 2.356 2.252 ( 0.000 1.402 3.156) 3.453 2.478 ( 0.000 1.448 2.259) 2.683 2.551 ( 0.000 -1.268 0.249) 1.292 2.625 ( 0.000 0.268 0.442) 0.516 2.675 ( 0.000 0.195 -1.277) 1.292 2.861 ( 0.000 1.762 2.407) 2.983 2.971 ( 0.000 -3.203 -4.471) 5.500 4.419 ( 0.000 0.238 18.803) 18.804 4.571 ( 0.000 -0.579 13.686) 13.698 5.102 ( 0.000 -2.067 -9.996) 10.208 5.138 ( 0.000 -2.666 -14.047) 14.298 6.770 ( 0.000 2.554 11.742) 12.016 6.817 ( 0.000 1.002 11.732) 11.775 7.386 ( 0.000 4.026 -9.459) 10.281 7.449 ( 0.000 1.939 -10.555) 10.731 8.393 ( 0.000 -2.019 3.440) 3.989 8.404 ( 0.000 -1.720 1.008) 1.993 8.689 ( 0.000 3.301 -4.631) 5.688 8.769 ( 0.000 1.384 -6.572) 6.716 9.648 ( 0.000 2.820 4.718) 5.497 9.781 ( 0.000 1.799 -1.730) 2.496 9.833 ( 0.000 2.213 3.297) 3.971 9.884 ( 0.000 0.695 0.149) 0.711 12.480 ( 0.000 1.475 4.161) 4.415 12.508 ( 0.000 1.703 4.316) 4.640 12.754 ( 0.000 2.447 -7.893) 8.264 12.767 ( 0.000 2.705 -7.026) 7.528 13.742 ( 0.000 0.825 2.808) 2.927 13.775 ( 0.000 -0.146 2.783) 2.786 13.836 ( 0.000 -0.727 -1.107) 1.325 13.869 ( 0.000 -1.728 -1.214) 2.112 ======================= Grid point 191 (68/90) ======================= q-point: ( 0.20 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 0.864 1.921 4.260) 4.753 1.625 ( 1.446 -0.525 3.866) 4.161 1.808 ( -0.730 2.837 3.205) 4.342 1.877 ( -3.378 1.100 -1.622) 3.906 2.118 ( -4.237 2.005 4.581) 6.554 2.223 ( -1.256 -0.415 1.406) 1.930 2.432 ( -3.728 0.574 1.238) 3.970 2.524 ( -0.902 0.164 -2.373) 2.544 2.670 ( 1.638 -1.578 2.869) 3.661 2.718 ( 3.361 0.319 1.104) 3.552 2.868 ( 0.881 1.362 0.061) 1.623 2.983 ( 1.005 -1.889 -5.319) 5.733 4.406 ( -1.291 -0.535 17.870) 17.925 4.590 ( 1.794 1.087 16.232) 16.367 5.058 ( -2.142 -4.073 -12.550) 13.367 5.195 ( 3.213 -1.795 -11.885) 12.441 6.725 ( -2.145 1.113 13.557) 13.771 6.886 ( 4.330 3.667 10.767) 12.171 7.346 ( -3.001 2.367 -10.095) 10.795 7.462 ( 0.581 3.191 -11.046) 11.512 8.347 ( -1.996 -2.416 4.232) 5.266 8.464 ( 3.414 -0.809 0.642) 3.567 8.675 ( -1.477 2.258 -5.162) 5.824 8.761 ( -0.587 1.870 -6.423) 6.715 9.664 ( 1.587 2.615 4.642) 5.559 9.783 ( -0.111 1.546 -0.054) 1.551 9.824 ( -0.716 2.184 1.912) 2.990 9.874 ( -0.940 0.917 -0.014) 1.313 12.482 ( 0.195 1.545 4.305) 4.578 12.511 ( 0.271 1.921 4.420) 4.827 12.751 ( -0.317 2.283 -7.988) 8.314 12.765 ( -0.213 2.523 -7.215) 7.647 13.745 ( 0.255 0.723 2.864) 2.965 13.772 ( -0.221 0.048 2.810) 2.819 13.839 ( 0.281 -0.798 -1.159) 1.435 13.866 ( -0.295 -1.608 -1.241) 2.052 ======================= Grid point 192 (69/90) ======================= q-point: ( 0.40 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( -1.662 -2.007 3.136) 4.077 1.686 ( 3.260 -2.396 0.113) 4.047 1.789 ( -2.634 4.722 3.207) 6.287 1.815 ( -0.533 3.434 2.895) 4.523 2.040 ( -2.462 1.171 4.463) 5.230 2.220 ( 0.573 -1.049 -1.871) 2.220 2.358 ( -2.692 -0.031 2.679) 3.798 2.519 ( 0.042 1.023 -3.508) 3.654 2.687 ( 0.310 -2.320 4.454) 5.032 2.762 ( 0.886 0.052 4.823) 4.904 2.894 ( 1.114 -0.523 -5.102) 5.248 3.001 ( 0.507 0.488 -6.231) 6.271 4.378 ( -0.956 -1.226 17.782) 17.849 4.627 ( 1.295 3.249 19.373) 19.686 5.028 ( -0.764 -6.037 -14.217) 15.465 5.244 ( 1.328 -1.757 -11.200) 11.415 6.698 ( -0.628 0.862 14.943) 14.981 6.960 ( 2.321 6.555 11.788) 13.687 7.291 ( -1.849 0.219 -12.220) 12.361 7.467 ( -0.003 4.028 -11.736) 12.408 8.319 ( -0.682 -2.599 5.432) 6.060 8.531 ( 2.767 1.098 1.274) 3.238 8.632 ( -2.226 -0.317 -7.097) 7.445 8.752 ( -0.245 2.661 -6.282) 6.827 9.708 ( 2.577 2.151 4.392) 5.528 9.760 ( -2.173 1.621 3.850) 4.709 9.819 ( 0.330 1.505 -0.980) 1.826 9.853 ( -0.841 1.551 -0.697) 1.897 12.486 ( 0.110 1.661 4.554) 4.848 12.516 ( 0.195 2.305 4.624) 5.170 12.744 ( -0.218 1.980 -8.200) 8.439 12.761 ( -0.126 2.236 -7.512) 7.838 13.751 ( 0.276 0.404 3.014) 3.054 13.767 ( -0.258 0.513 2.778) 2.837 13.847 ( 0.455 -1.002 -1.192) 1.623 13.858 ( -0.461 -1.324 -1.315) 1.922 ======================= Grid point 195 (70/90) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 0.000 4.883 4.891) 6.912 1.677 ( 0.000 3.777 5.338) 6.539 1.864 ( 0.000 2.520 2.720) 3.707 1.934 ( 0.000 0.896 -1.110) 1.426 2.183 ( 0.000 1.512 -0.620) 1.635 2.281 ( 0.000 1.011 0.275) 1.048 2.467 ( 0.000 -2.596 0.476) 2.639 2.490 ( 0.000 -4.079 0.168) 4.083 2.631 ( 0.000 0.718 -0.251) 0.761 2.681 ( 0.000 0.043 -1.527) 1.527 2.892 ( 0.000 0.883 -1.179) 1.474 2.914 ( 0.000 -2.076 -3.775) 4.308 4.435 ( 0.000 1.348 15.743) 15.800 4.553 ( 0.000 -1.262 11.529) 11.598 5.060 ( 0.000 -1.803 -9.443) 9.613 5.082 ( 0.000 -2.556 -12.221) 12.486 6.823 ( 0.000 2.368 9.198) 9.498 6.843 ( 0.000 1.338 9.063) 9.161 7.465 ( 0.000 3.363 -8.133) 8.801 7.492 ( 0.000 2.019 -8.842) 9.070 8.355 ( 0.000 -1.567 3.317) 3.668 8.367 ( 0.000 -1.717 1.976) 2.617 8.751 ( 0.000 2.544 -3.994) 4.736 8.793 ( 0.000 0.928 -5.352) 5.432 9.711 ( 0.000 3.159 4.968) 5.888 9.811 ( 0.000 0.788 0.761) 1.096 9.878 ( 0.000 1.976 2.300) 3.032 9.900 ( 0.000 0.818 0.154) 0.832 12.514 ( 0.000 1.698 4.432) 4.746 12.540 ( 0.000 1.277 4.389) 4.571 12.803 ( 0.000 2.125 -6.561) 6.896 12.817 ( 0.000 1.956 -6.042) 6.350 13.761 ( 0.000 0.891 2.033) 2.220 13.772 ( 0.000 -0.084 1.827) 1.829 13.822 ( 0.000 -0.621 -0.071) 0.625 13.833 ( 0.000 -1.610 -0.310) 1.639 ======================= Grid point 196 (71/90) ======================= q-point: ( 0.20 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -5.597 1.110 2.740) 6.330 1.634 ( -0.759 1.272 2.152) 2.613 1.868 ( 0.339 3.051 3.539) 4.685 1.920 ( -0.732 2.939 0.350) 3.049 2.163 ( -2.392 2.015 1.067) 3.305 2.231 ( -2.971 0.901 0.385) 3.128 2.417 ( -3.575 -1.842 0.262) 4.030 2.494 ( 0.713 -2.847 -2.424) 3.806 2.652 ( 0.558 0.017 1.955) 2.033 2.717 ( 2.909 -0.323 0.996) 3.091 2.879 ( -0.534 -0.283 -2.938) 2.999 2.956 ( 2.968 -0.739 -4.779) 5.674 4.401 ( -2.257 0.040 14.194) 14.372 4.610 ( 4.243 0.744 13.068) 13.760 4.980 ( -4.168 -3.221 -11.081) 12.269 5.151 ( 3.204 -2.173 -10.394) 11.092 6.752 ( -2.616 1.344 11.910) 12.267 6.958 ( 6.675 3.015 7.078) 10.186 7.396 ( -4.539 2.254 -7.937) 9.417 7.530 ( 1.517 3.055 -9.824) 10.399 8.301 ( -2.227 -1.903 5.101) 5.882 8.443 ( 4.425 -1.107 0.241) 4.567 8.713 ( -3.166 1.459 -3.728) 5.105 8.801 ( 0.344 1.790 -5.468) 5.764 9.722 ( 1.046 2.812 4.910) 5.754 9.809 ( -0.263 0.792 1.696) 1.890 9.864 ( -1.057 1.648 1.512) 2.474 9.896 ( -0.397 1.225 -0.006) 1.288 12.517 ( 0.260 1.659 4.703) 4.994 12.549 ( 0.751 1.602 4.551) 4.883 12.796 ( -0.678 1.907 -6.807) 7.101 12.811 ( -0.517 1.814 -6.231) 6.511 13.760 ( -0.040 0.620 2.157) 2.245 13.775 ( 0.265 0.306 1.850) 1.894 13.823 ( 0.129 -0.687 -0.172) 0.720 13.832 ( -0.071 -1.516 -0.376) 1.563 ======================= Grid point 197 (72/90) ======================= q-point: ( 0.40 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( -4.045 -2.882 0.394) 4.982 1.596 ( -2.108 -4.788 -3.850) 6.496 1.884 ( 0.988 4.233 4.945) 6.584 1.920 ( 0.521 5.278 2.556) 5.887 2.097 ( -2.669 3.470 3.100) 5.365 2.215 ( 0.607 0.067 -1.491) 1.611 2.349 ( -2.479 -0.600 2.170) 3.349 2.516 ( 0.935 -1.102 -4.602) 4.824 2.649 ( -0.389 -1.143 4.154) 4.326 2.764 ( 1.277 0.041 4.982) 5.143 2.872 ( -0.213 -1.443 -6.436) 6.599 3.007 ( 1.549 0.151 -6.327) 6.515 4.366 ( -1.009 -0.107 13.491) 13.529 4.687 ( 2.582 2.387 15.125) 15.528 4.911 ( -2.196 -4.914 -12.710) 13.803 5.197 ( 1.164 -2.498 -9.728) 10.111 6.721 ( -0.645 1.207 13.778) 13.846 7.084 ( 4.849 5.053 8.761) 11.216 7.302 ( -3.915 0.832 -10.621) 11.350 7.547 ( 0.333 3.503 -10.740) 11.302 8.271 ( -0.720 -1.963 6.596) 6.919 8.538 ( 4.804 -0.374 -1.577) 5.070 8.634 ( -4.496 0.458 -2.868) 5.352 8.804 ( 0.046 2.207 -5.732) 6.143 9.751 ( 1.714 1.842 4.889) 5.498 9.792 ( -1.463 1.394 3.702) 4.218 9.849 ( -0.294 1.255 0.107) 1.294 9.887 ( -0.372 1.555 -0.701) 1.745 12.522 ( 0.176 1.686 5.141) 5.413 12.564 ( 0.515 2.109 4.998) 5.449 12.782 ( -0.487 1.496 -7.355) 7.521 12.801 ( -0.317 1.573 -6.570) 6.763 13.760 ( 0.005 0.415 2.309) 2.346 13.780 ( 0.134 0.716 1.953) 2.084 13.826 ( 0.176 -0.916 -0.376) 1.006 13.830 ( -0.142 -1.255 -0.461) 1.344 ======================= Grid point 200 (73/90) ======================= q-point: ( 0.00 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 0.000 3.168 5.106) 6.009 1.739 ( 0.000 1.411 5.268) 5.454 1.919 ( 0.000 2.376 1.861) 3.018 1.944 ( 0.000 -0.091 0.573) 0.580 2.232 ( 0.000 2.978 -3.108) 4.305 2.283 ( 0.000 -1.201 -2.880) 3.121 2.400 ( 0.000 -2.452 -0.618) 2.529 2.409 ( 0.000 -2.982 -0.539) 3.031 2.654 ( 0.000 1.215 -0.218) 1.234 2.674 ( 0.000 -0.688 -0.681) 0.968 2.890 ( 0.000 -0.280 -3.607) 3.618 2.895 ( 0.000 -0.398 -3.300) 3.324 4.473 ( 0.000 2.150 12.721) 12.901 4.518 ( 0.000 -2.070 11.029) 11.221 5.034 ( 0.000 -0.512 -9.302) 9.316 5.042 ( 0.000 -1.224 -10.269) 10.342 6.860 ( 0.000 1.071 7.672) 7.746 6.865 ( 0.000 0.549 7.653) 7.673 7.516 ( 0.000 1.456 -7.563) 7.702 7.523 ( 0.000 0.725 -7.762) 7.796 8.333 ( 0.000 -0.459 3.024) 3.058 8.338 ( 0.000 -0.924 2.593) 2.753 8.791 ( 0.000 1.293 -3.749) 3.966 8.804 ( 0.000 -0.012 -4.218) 4.218 9.771 ( 0.000 2.489 4.596) 5.227 9.808 ( 0.000 -1.027 3.266) 3.424 9.908 ( 0.000 0.896 1.158) 1.464 9.914 ( 0.000 0.325 0.261) 0.417 12.544 ( 0.000 1.105 4.363) 4.501 12.555 ( 0.000 0.092 4.291) 4.292 12.837 ( 0.000 1.036 -5.458) 5.556 12.843 ( 0.000 0.482 -5.311) 5.333 13.773 ( 0.000 0.159 1.140) 1.151 13.774 ( 0.000 0.258 1.211) 1.238 13.809 ( 0.000 -0.507 0.607) 0.791 13.811 ( 0.000 -0.434 0.683) 0.809 ======================= Grid point 201 (74/90) ======================= q-point: ( 0.20 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( -9.103 0.832 1.807) 9.318 1.652 ( -6.401 0.295 -0.087) 6.408 1.927 ( 1.277 2.029 3.867) 4.550 1.973 ( 1.595 1.571 1.812) 2.880 2.206 ( -2.081 2.119 -1.320) 3.251 2.240 ( -3.057 -0.383 -1.358) 3.367 2.373 ( -1.913 -1.691 0.148) 2.558 2.432 ( 2.411 -2.256 -2.163) 3.947 2.664 ( -0.284 0.711 0.863) 1.154 2.709 ( 2.934 -0.382 1.060) 3.143 2.869 ( -1.037 -0.431 -3.777) 3.940 2.946 ( 3.505 -0.282 -4.987) 6.102 4.404 ( -2.932 0.137 11.756) 12.117 4.619 ( 5.842 0.201 10.599) 12.104 4.934 ( -5.232 -1.164 -9.400) 10.821 5.116 ( 2.888 -0.988 -9.238) 9.729 6.774 ( -2.852 0.610 10.882) 11.266 7.002 ( 7.650 1.162 4.766) 9.088 7.431 ( -5.013 0.968 -6.423) 8.205 7.576 ( 1.932 1.256 -9.153) 9.439 8.273 ( -2.314 -0.756 5.478) 5.995 8.425 ( 4.840 -0.544 -0.046) 4.871 8.734 ( -3.873 0.524 -2.639) 4.715 8.828 ( 0.817 0.710 -4.886) 5.004 9.773 ( 0.194 1.914 4.838) 5.207 9.811 ( 0.193 -0.574 3.333) 3.387 9.889 ( -1.258 0.637 1.073) 1.773 9.917 ( -0.147 0.597 -0.096) 0.622 12.544 ( 0.144 0.763 4.802) 4.865 12.572 ( 1.276 0.559 4.398) 4.613 12.825 ( -1.067 0.795 -5.806) 5.956 12.836 ( -0.643 0.560 -5.494) 5.560 13.768 ( -0.123 0.224 1.478) 1.500 13.784 ( 0.579 0.317 1.022) 1.216 13.808 ( -0.015 -0.598 0.622) 0.863 13.812 ( 0.041 -0.400 0.486) 0.630 ======================= Grid point 202 (75/90) ======================= q-point: ( 0.40 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( -5.846 -0.672 -2.149) 6.264 1.518 ( -4.698 -2.276 -5.359) 7.481 1.953 ( 0.847 2.086 4.069) 4.650 1.998 ( 0.813 1.882 1.694) 2.660 2.163 ( -1.532 2.762 1.323) 3.425 2.206 ( -0.403 -1.211 -0.405) 1.339 2.339 ( -1.120 -0.265 2.222) 2.503 2.489 ( 2.334 -1.032 -4.408) 5.093 2.640 ( -1.443 0.004 3.229) 3.537 2.763 ( 1.932 -0.068 4.498) 4.896 2.845 ( -1.112 -0.862 -6.341) 6.495 3.008 ( 1.929 0.015 -6.273) 6.563 4.368 ( -0.766 0.171 10.701) 10.730 4.720 ( 3.671 0.784 10.736) 11.373 4.840 ( -3.529 -1.749 -9.908) 10.662 5.154 ( 0.915 -1.241 -8.515) 8.654 6.741 ( -0.679 0.540 12.921) 12.950 7.155 ( 6.797 1.717 5.147) 8.697 7.320 ( -5.591 0.634 -7.770) 9.593 7.600 ( 0.506 1.409 -10.058) 10.169 8.242 ( -0.718 -0.764 7.114) 7.191 8.527 ( 4.890 -0.439 -3.765) 6.187 8.644 ( -4.625 0.374 0.280) 4.649 8.837 ( 0.151 0.827 -5.365) 5.430 9.778 ( 0.207 0.656 5.481) 5.524 9.814 ( 0.060 0.604 3.439) 3.492 9.868 ( -0.601 0.505 0.802) 1.122 9.911 ( -0.300 0.629 -0.786) 1.051 12.548 ( 0.199 0.719 5.393) 5.444 12.596 ( 0.819 0.857 5.037) 5.175 12.803 ( -0.763 0.527 -6.640) 6.704 12.823 ( -0.430 0.518 -5.862) 5.900 13.767 ( -0.010 0.260 1.715) 1.735 13.794 ( 0.343 0.589 1.214) 1.392 13.809 ( 0.045 -0.633 0.190) 0.662 13.811 ( -0.084 -0.569 0.432) 0.720 ======================= Grid point 225 (76/90) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 0.000 0.000 -0.610) 0.610 1.708 ( 0.000 0.000 0.610) 0.610 1.743 ( 0.000 0.000 -6.625) 6.625 1.743 ( 0.000 0.000 6.625) 6.625 2.236 ( 0.000 0.000 -5.610) 5.610 2.236 ( 0.000 0.000 5.610) 5.610 2.481 ( 0.000 0.000 -5.698) 5.698 2.481 ( 0.000 0.000 5.698) 5.698 2.663 ( 0.000 0.000 -2.399) 2.399 2.663 ( 0.000 0.000 2.399) 2.399 2.943 ( 0.000 0.000 -6.321) 6.321 2.943 ( 0.000 0.000 6.321) 6.321 4.849 ( 0.000 0.000 -20.680) 20.680 4.849 ( 0.000 0.000 20.680) 20.680 4.901 ( 0.000 0.000 -15.108) 15.108 4.901 ( 0.000 0.000 15.108) 15.108 7.005 ( 0.000 0.000 -15.235) 15.235 7.005 ( 0.000 0.000 15.235) 15.235 7.123 ( 0.000 0.000 -16.020) 16.020 7.123 ( 0.000 0.000 16.020) 16.020 8.480 ( 0.000 0.000 -3.858) 3.858 8.480 ( 0.000 0.000 3.858) 3.858 8.582 ( 0.000 0.000 -7.342) 7.342 8.582 ( 0.000 0.000 7.342) 7.342 9.660 ( 0.000 0.000 -3.879) 3.879 9.660 ( 0.000 0.000 3.879) 3.879 9.841 ( 0.000 0.000 -2.269) 2.269 9.841 ( 0.000 0.000 2.269) 2.269 12.543 ( 0.000 0.000 -6.228) 6.228 12.543 ( 0.000 0.000 6.228) 6.228 12.557 ( 0.000 0.000 -5.864) 5.864 12.557 ( 0.000 0.000 5.864) 5.864 13.796 ( 0.000 0.000 -3.601) 3.601 13.796 ( 0.000 0.000 3.601) 3.601 13.853 ( 0.000 0.000 -3.598) 3.598 13.853 ( 0.000 0.000 3.598) 3.598 ======================= Grid point 227 (77/90) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( -1.655 0.000 -1.220) 2.056 1.687 ( -1.655 0.000 1.220) 2.056 1.725 ( -1.642 0.000 -6.771) 6.967 1.725 ( -1.642 0.000 6.771) 6.967 2.258 ( 1.938 0.000 -5.470) 5.803 2.258 ( 1.938 0.000 5.470) 5.803 2.429 ( -3.792 0.000 -4.657) 6.005 2.429 ( -3.792 0.000 4.657) 6.005 2.720 ( 4.331 0.000 -0.911) 4.426 2.720 ( 4.331 0.000 0.911) 4.426 2.927 ( -1.573 0.000 -6.034) 6.235 2.927 ( -1.573 0.000 6.034) 6.235 4.865 ( 1.418 0.000 -20.805) 20.853 4.865 ( 1.418 0.000 20.805) 20.853 4.908 ( 0.526 0.000 -16.329) 16.338 4.908 ( 0.526 0.000 16.329) 16.338 7.010 ( 0.447 0.000 -15.356) 15.362 7.010 ( 0.447 0.000 15.356) 15.362 7.103 ( -1.790 0.000 -16.067) 16.166 7.103 ( -1.790 0.000 16.067) 16.166 8.488 ( 0.779 0.000 -4.522) 4.589 8.488 ( 0.779 0.000 4.522) 4.589 8.571 ( -1.079 0.000 -7.249) 7.329 8.571 ( -1.079 0.000 7.249) 7.329 9.679 ( 1.803 0.000 -3.710) 4.125 9.679 ( 1.803 0.000 3.710) 4.125 9.825 ( -1.520 0.000 -2.316) 2.770 9.825 ( -1.520 0.000 2.316) 2.770 12.544 ( 0.120 0.000 -6.242) 6.243 12.544 ( 0.120 0.000 6.242) 6.243 12.555 ( -0.141 0.000 -5.953) 5.955 12.555 ( -0.141 0.000 5.953) 5.955 13.801 ( 0.463 0.000 -3.600) 3.629 13.801 ( 0.463 0.000 3.600) 3.629 13.847 ( -0.569 0.000 -3.606) 3.650 13.847 ( -0.569 0.000 3.606) 3.650 ======================= Grid point 229 (78/90) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( -0.096 0.000 -4.031) 4.033 1.665 ( -0.096 0.000 4.031) 4.033 1.685 ( -1.894 0.000 -6.300) 6.578 1.685 ( -1.894 0.000 6.300) 6.578 2.303 ( 2.417 0.000 -4.722) 5.305 2.303 ( 2.417 0.000 4.722) 5.305 2.357 ( -3.043 0.000 -4.048) 5.064 2.357 ( -3.043 0.000 4.048) 5.064 2.808 ( 4.092 0.000 -3.156) 5.168 2.808 ( 4.092 0.000 3.156) 5.168 2.881 ( -2.973 0.000 -5.035) 5.847 2.881 ( -2.973 0.000 5.035) 5.847 4.897 ( 1.409 0.000 -20.418) 20.467 4.897 ( 1.409 0.000 20.418) 20.467 4.914 ( -0.195 0.000 -18.719) 18.720 4.914 ( -0.195 0.000 18.719) 18.720 7.026 ( 1.261 0.000 -15.683) 15.734 7.026 ( 1.261 0.000 15.683) 15.734 7.061 ( -2.104 0.000 -16.002) 16.140 7.061 ( -2.104 0.000 16.002) 16.140 8.511 ( 1.425 0.000 -5.754) 5.928 8.511 ( 1.425 0.000 5.754) 5.928 8.542 ( -1.610 0.000 -6.753) 6.942 8.542 ( -1.610 0.000 6.753) 6.942 9.727 ( 2.724 0.000 -3.196) 4.199 9.727 ( 2.724 0.000 3.196) 4.199 9.782 ( -2.551 0.000 -2.606) 3.647 9.782 ( -2.551 0.000 2.606) 3.647 12.547 ( 0.206 0.000 -6.234) 6.237 12.547 ( 0.206 0.000 6.234) 6.237 12.552 ( -0.219 0.000 -6.126) 6.130 12.552 ( -0.219 0.000 6.126) 6.130 13.814 ( 0.800 0.000 -3.604) 3.692 13.814 ( 0.800 0.000 3.604) 3.692 13.832 ( -0.866 0.000 -3.611) 3.714 13.832 ( -0.866 0.000 3.611) 3.714 ======================= Grid point 235 (79/90) ======================= q-point: ( 0.00 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 0.000 -2.736 -2.456) 3.677 1.634 ( 0.000 -2.736 2.456) 3.677 1.822 ( 0.000 3.527 -3.117) 4.707 1.822 ( 0.000 3.527 3.117) 4.707 2.238 ( 0.000 0.204 -4.366) 4.371 2.238 ( 0.000 0.204 4.366) 4.371 2.502 ( 0.000 1.678 -4.345) 4.658 2.502 ( 0.000 1.678 4.345) 4.658 2.658 ( 0.000 -0.474 -2.040) 2.095 2.658 ( 0.000 -0.474 2.040) 2.095 2.931 ( 0.000 -1.134 -5.244) 5.365 2.931 ( 0.000 -1.134 5.244) 5.365 4.808 ( 0.000 -3.098 -11.372) 11.786 4.808 ( 0.000 -3.098 11.372) 11.786 4.916 ( 0.000 0.648 -5.894) 5.929 4.916 ( 0.000 0.648 5.894) 5.929 6.975 ( 0.000 -1.924 -7.283) 7.533 6.975 ( 0.000 -1.924 7.283) 7.533 7.180 ( 0.000 4.411 -7.910) 9.057 7.180 ( 0.000 4.411 7.910) 9.057 8.465 ( 0.000 -1.277 -2.123) 2.477 8.465 ( 0.000 -1.277 2.123) 2.477 8.609 ( 0.000 2.250 -5.287) 5.746 8.609 ( 0.000 2.250 5.287) 5.746 9.679 ( 0.000 1.763 -3.823) 4.209 9.679 ( 0.000 1.763 3.823) 4.209 9.851 ( 0.000 0.946 -1.972) 2.187 9.851 ( 0.000 0.946 1.972) 2.187 12.542 ( 0.000 0.506 -2.661) 2.708 12.542 ( 0.000 0.506 2.661) 2.708 12.593 ( 0.000 2.756 -2.273) 3.573 12.593 ( 0.000 2.756 2.273) 3.573 13.795 ( 0.000 -0.068 -3.232) 3.232 13.795 ( 0.000 -0.068 3.232) 3.232 13.847 ( 0.000 -0.521 -3.225) 3.267 13.847 ( 0.000 -0.521 3.225) 3.267 ======================= Grid point 237 (80/90) ======================= q-point: ( 0.20 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 0.788 -1.493 -2.734) 3.214 1.643 ( 0.788 -1.493 2.734) 3.214 1.792 ( -2.612 3.519 -3.295) 5.482 1.792 ( -2.612 3.519 3.295) 5.482 2.229 ( -0.905 -1.806 -4.711) 5.126 2.229 ( -0.905 -1.806 4.711) 5.126 2.453 ( -2.929 1.517 -3.496) 4.806 2.453 ( -2.929 1.517 3.496) 4.806 2.721 ( 4.434 -0.008 -0.633) 4.479 2.721 ( 4.434 -0.008 0.633) 4.479 2.917 ( -1.331 -0.912 -5.148) 5.395 2.917 ( -1.331 -0.912 5.148) 5.395 4.811 ( 0.307 -3.772 -15.027) 15.497 4.811 ( 0.307 -3.772 15.027) 15.497 4.934 ( 1.479 1.144 -12.965) 13.099 4.934 ( 1.479 1.144 12.965) 13.099 6.982 ( 0.752 -1.571 -9.203) 9.366 6.982 ( 0.752 -1.571 9.203) 9.366 7.161 ( -1.761 4.409 -9.137) 10.297 7.161 ( -1.761 4.409 9.137) 10.297 8.471 ( 0.618 -1.329 -3.809) 4.081 8.471 ( 0.618 -1.329 3.809) 4.081 8.598 ( -0.929 2.295 -5.144) 5.709 8.598 ( -0.929 2.295 5.144) 5.709 9.697 ( 1.653 1.608 -3.608) 4.282 9.697 ( 1.653 1.608 3.608) 4.282 9.836 ( -1.467 0.992 -2.020) 2.686 9.836 ( -1.467 0.992 2.020) 2.686 12.546 ( 0.388 0.695 -2.914) 3.021 12.546 ( 0.388 0.695 2.914) 3.021 12.588 ( -0.414 2.562 -2.591) 3.668 12.588 ( -0.414 2.562 2.591) 3.668 13.800 ( 0.434 -0.095 -3.231) 3.262 13.800 ( 0.434 -0.095 3.231) 3.262 13.842 ( -0.509 -0.460 -3.231) 3.303 13.842 ( -0.509 -0.460 3.231) 3.303 ======================= Grid point 239 (81/90) ======================= q-point: ( 0.40 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 0.835 -0.072 -4.840) 4.912 1.661 ( 0.835 -0.072 4.840) 4.912 1.738 ( -2.019 4.014 -3.383) 5.624 1.738 ( -2.019 4.014 3.383) 5.624 2.208 ( -0.818 -5.129 -5.500) 7.565 2.208 ( -0.818 -5.129 5.500) 7.565 2.416 ( -0.775 2.234 -4.015) 4.659 2.416 ( -0.775 2.234 4.015) 4.659 2.803 ( 3.281 -0.648 -3.177) 4.613 2.803 ( 3.281 -0.648 3.177) 4.613 2.880 ( -2.116 -0.023 -4.873) 5.313 2.880 ( -2.116 -0.023 4.873) 5.313 4.818 ( 0.248 -4.712 -18.681) 19.268 4.818 ( 0.248 -4.712 18.681) 19.268 4.961 ( 0.855 1.767 -17.964) 18.071 4.961 ( 0.855 1.767 17.964) 18.071 7.001 ( 0.831 -0.998 -14.398) 14.457 7.001 ( 0.831 -0.998 14.398) 14.457 7.123 ( -1.462 4.417 -13.225) 14.020 7.123 ( -1.462 4.417 13.225) 14.020 8.485 ( 0.565 -1.587 -6.668) 6.878 8.485 ( 0.565 -1.587 6.668) 6.878 8.578 ( -0.757 2.540 -5.350) 5.971 8.578 ( -0.757 2.540 5.350) 5.971 9.740 ( 2.472 1.258 -2.998) 4.084 9.740 ( 2.472 1.258 2.998) 4.084 9.795 ( -2.358 1.171 -2.372) 3.544 9.795 ( -2.358 1.171 2.372) 3.544 12.556 ( 0.483 1.143 -4.780) 4.938 12.556 ( 0.483 1.143 4.780) 4.938 12.578 ( -0.499 2.104 -4.580) 5.064 12.578 ( -0.499 2.104 4.580) 5.064 13.812 ( 0.738 -0.183 -3.238) 3.326 13.812 ( 0.738 -0.183 3.238) 3.326 13.828 ( -0.784 -0.317 -3.232) 3.341 13.828 ( -0.784 -0.317 3.232) 3.341 ======================= Grid point 245 (82/90) ======================= q-point: ( 0.00 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 0.000 2.121 -2.655) 3.398 1.627 ( 0.000 2.121 2.655) 3.398 1.874 ( 0.000 1.770 -2.260) 2.870 1.874 ( 0.000 1.770 2.260) 2.870 2.239 ( 0.000 -0.273 -3.970) 3.979 2.239 ( 0.000 -0.273 3.970) 3.979 2.526 ( 0.000 -0.088 -2.508) 2.510 2.526 ( 0.000 -0.088 2.508) 2.510 2.646 ( 0.000 -0.498 -1.535) 1.614 2.646 ( 0.000 -0.498 1.535) 1.614 2.904 ( 0.000 -1.296 -2.522) 2.836 2.904 ( 0.000 -1.296 2.522) 2.836 4.740 ( 0.000 -3.182 -7.384) 8.040 4.740 ( 0.000 -3.182 7.384) 8.040 4.920 ( 0.000 -0.238 -2.404) 2.416 4.920 ( 0.000 -0.238 2.404) 2.416 6.947 ( 0.000 -0.679 -2.721) 2.805 6.947 ( 0.000 -0.679 2.721) 2.805 7.279 ( 0.000 4.869 -3.052) 5.747 7.279 ( 0.000 4.869 3.052) 5.747 8.433 ( 0.000 -1.709 -0.565) 1.800 8.433 ( 0.000 -1.709 0.565) 1.800 8.664 ( 0.000 2.857 -2.943) 4.102 8.664 ( 0.000 2.857 2.943) 4.102 9.728 ( 0.000 2.837 -3.554) 4.548 9.728 ( 0.000 2.837 3.554) 4.548 9.876 ( 0.000 1.368 -1.204) 1.822 9.876 ( 0.000 1.368 1.204) 1.822 12.563 ( 0.000 1.291 -2.130) 2.491 12.563 ( 0.000 1.291 2.130) 2.491 12.660 ( 0.000 3.543 -1.718) 3.938 12.660 ( 0.000 3.543 1.718) 3.938 13.794 ( 0.000 -0.096 -2.146) 2.148 13.794 ( 0.000 -0.096 2.146) 2.148 13.833 ( 0.000 -0.734 -2.127) 2.251 13.833 ( 0.000 -0.734 2.127) 2.251 ======================= Grid point 247 (83/90) ======================= q-point: ( 0.20 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 0.363 0.399 -1.992) 2.064 1.635 ( 0.363 0.399 1.992) 2.064 1.852 ( -1.593 2.623 -1.345) 3.351 1.852 ( -1.593 2.623 1.345) 3.351 2.207 ( -2.932 -0.358 -3.560) 4.626 2.207 ( -2.932 -0.358 3.560) 4.626 2.468 ( -2.943 -0.257 -2.858) 4.111 2.468 ( -2.943 -0.257 2.858) 4.111 2.715 ( 4.198 -0.653 -1.536) 4.517 2.715 ( 4.198 -0.653 1.536) 4.517 2.897 ( -0.650 -0.894 -3.244) 3.427 2.897 ( -0.650 -0.894 3.244) 3.427 4.730 ( -0.757 -3.809 -12.936) 13.506 4.730 ( -0.757 -3.809 12.936) 13.506 4.945 ( 2.043 0.021 -11.691) 11.868 4.945 ( 2.043 0.021 11.691) 11.868 6.962 ( 1.390 -0.376 -7.714) 7.848 6.962 ( 1.390 -0.376 7.714) 7.848 7.261 ( -1.628 5.039 -6.423) 8.324 7.261 ( -1.628 5.039 6.423) 8.324 8.440 ( 0.584 -1.680 -4.156) 4.521 8.440 ( 0.584 -1.680 4.156) 4.521 8.654 ( -0.885 2.850 -3.565) 4.649 8.654 ( -0.885 2.850 3.565) 4.649 9.742 ( 1.275 2.601 -3.286) 4.381 9.742 ( 1.275 2.601 3.286) 4.381 9.862 ( -1.343 1.434 -1.343) 2.380 9.862 ( -1.343 1.434 1.343) 2.380 12.571 ( 0.771 1.488 -2.474) 2.989 12.571 ( 0.771 1.488 2.474) 2.989 12.651 ( -0.819 3.327 -2.066) 4.001 12.651 ( -0.819 3.327 2.066) 4.001 13.797 ( 0.360 -0.134 -2.162) 2.196 13.797 ( 0.360 -0.134 2.162) 2.196 13.830 ( -0.349 -0.634 -2.120) 2.240 13.830 ( -0.349 -0.634 2.120) 2.240 ======================= Grid point 249 (84/90) ======================= q-point: ( 0.40 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( -0.867 -3.819 -4.388) 5.882 1.627 ( -0.867 -3.819 4.388) 5.882 1.837 ( 0.113 5.291 -1.030) 5.391 1.837 ( 0.113 5.291 1.030) 5.391 2.147 ( -2.123 -0.495 -5.362) 5.789 2.147 ( -2.123 -0.495 5.362) 5.789 2.435 ( -0.627 -0.201 -4.753) 4.798 2.435 ( -0.627 -0.201 4.753) 4.798 2.778 ( 1.777 -1.697 -4.649) 5.258 2.778 ( 1.777 -1.697 4.649) 5.258 2.882 ( -0.567 0.245 -5.487) 5.522 2.882 ( -0.567 0.245 5.487) 5.522 4.718 ( -0.315 -4.668 -16.597) 17.243 4.718 ( -0.315 -4.668 16.597) 17.243 4.981 ( 1.088 0.270 -15.652) 15.692 4.981 ( 1.088 0.270 15.652) 15.692 6.992 ( 1.155 0.037 -14.264) 14.310 6.992 ( 1.155 0.037 14.264) 14.310 7.227 ( -1.301 5.394 -11.810) 13.048 7.227 ( -1.301 5.394 11.810) 13.048 8.452 ( 0.435 -1.673 -7.530) 7.726 8.452 ( 0.435 -1.673 7.530) 7.726 8.636 ( -0.622 2.880 -5.221) 5.995 8.636 ( -0.622 2.880 5.221) 5.995 9.776 ( 1.959 2.090 -2.537) 3.826 9.776 ( 1.959 2.090 2.537) 3.826 9.826 ( -1.999 1.671 -2.036) 3.306 9.826 ( -1.999 1.671 2.036) 3.306 12.590 ( 0.976 1.975 -4.716) 5.205 12.590 ( 0.976 1.975 4.716) 5.205 12.630 ( -1.005 2.809 -4.309) 5.241 12.630 ( -1.005 2.809 4.309) 5.241 13.807 ( 0.543 -0.289 -2.283) 2.365 13.807 ( 0.543 -0.289 2.283) 2.365 13.820 ( -0.536 -0.378 -2.106) 2.206 13.820 ( -0.536 -0.378 2.106) 2.206 ======================= Grid point 255 (85/90) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 0.000 4.888 -2.254) 5.383 1.707 ( 0.000 4.888 2.254) 5.383 1.908 ( 0.000 1.729 -1.663) 2.399 1.908 ( 0.000 1.729 1.663) 2.399 2.226 ( 0.000 -0.749 -4.339) 4.403 2.226 ( 0.000 -0.749 4.339) 4.403 2.481 ( 0.000 -3.972 -0.905) 4.073 2.481 ( 0.000 -3.972 0.905) 4.073 2.648 ( 0.000 0.626 -1.648) 1.763 2.648 ( 0.000 0.626 1.648) 1.763 2.879 ( 0.000 -1.100 -0.211) 1.120 2.879 ( 0.000 -1.100 0.211) 1.120 4.684 ( 0.000 -2.205 -4.692) 5.184 4.684 ( 0.000 -2.205 4.692) 5.184 4.911 ( 0.000 -0.504 -1.045) 1.160 4.911 ( 0.000 -0.504 1.045) 1.160 6.945 ( 0.000 0.348 -0.951) 1.012 6.945 ( 0.000 0.348 0.951) 1.012 7.371 ( 0.000 3.762 -1.080) 3.914 7.371 ( 0.000 3.762 1.080) 3.914 8.397 ( 0.000 -1.631 -0.030) 1.631 8.397 ( 0.000 -1.631 0.030) 1.631 8.719 ( 0.000 2.287 -1.406) 2.685 8.719 ( 0.000 2.287 1.406) 2.685 9.788 ( 0.000 2.709 -2.819) 3.910 9.788 ( 0.000 2.709 2.819) 3.910 9.902 ( 0.000 1.026 -0.309) 1.072 9.902 ( 0.000 1.026 0.309) 1.072 12.589 ( 0.000 1.168 -1.503) 1.903 12.589 ( 0.000 1.168 1.503) 1.903 12.729 ( 0.000 2.916 -1.160) 3.138 12.729 ( 0.000 2.916 1.160) 3.138 13.791 ( 0.000 -0.221 -0.574) 0.615 13.791 ( 0.000 -0.221 0.574) 0.615 13.821 ( 0.000 -0.429 -0.548) 0.696 13.821 ( 0.000 -0.429 0.548) 0.696 ======================= Grid point 257 (86/90) ======================= q-point: ( 0.20 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( -5.743 0.366 -1.025) 5.845 1.644 ( -5.743 0.366 1.025) 5.845 1.917 ( 1.008 3.662 -1.081) 3.949 1.917 ( 1.008 3.662 1.081) 3.949 2.204 ( -2.010 -0.047 -2.892) 3.522 2.204 ( -2.010 -0.047 2.892) 3.522 2.440 ( -2.077 -2.357 -2.376) 3.939 2.440 ( -2.077 -2.357 2.376) 3.939 2.700 ( 3.147 -0.576 -2.385) 3.991 2.700 ( 3.147 -0.576 2.385) 3.991 2.881 ( 0.199 -0.705 -2.678) 2.776 2.881 ( 0.199 -0.705 2.678) 2.776 4.662 ( -1.651 -2.643 -11.089) 11.518 4.662 ( -1.651 -2.643 11.089) 11.518 4.939 ( 2.235 -0.451 -10.091) 10.346 4.939 ( 2.235 -0.451 10.091) 10.346 6.964 ( 1.682 0.418 -7.812) 8.002 6.964 ( 1.682 0.418 7.812) 8.002 7.358 ( -1.177 4.035 -5.778) 7.145 7.358 ( -1.177 4.035 5.778) 7.145 8.405 ( 0.650 -1.585 -4.532) 4.845 8.405 ( 0.650 -1.585 4.532) 4.845 8.708 ( -0.885 2.288 -3.217) 4.046 8.708 ( -0.885 2.288 3.217) 4.046 9.796 ( 0.827 2.486 -2.608) 3.697 9.796 ( 0.827 2.486 2.608) 3.697 9.889 ( -1.193 1.096 -0.890) 1.848 9.889 ( -1.193 1.096 0.890) 1.848 12.601 ( 1.124 1.322 -1.963) 2.620 12.601 ( 1.124 1.322 1.963) 2.620 12.716 ( -1.217 2.732 -1.501) 3.346 12.716 ( -1.217 2.732 1.501) 3.346 13.794 ( 0.288 -0.235 -0.819) 0.899 13.794 ( 0.288 -0.235 0.819) 0.899 13.819 ( -0.157 -0.346 -0.570) 0.685 13.819 ( -0.157 -0.346 0.570) 0.685 ======================= Grid point 259 (87/90) ======================= q-point: ( 0.40 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( -4.189 -5.032 -3.064) 7.228 1.525 ( -4.189 -5.032 3.064) 7.228 1.941 ( 0.939 4.399 -0.752) 4.561 1.941 ( 0.939 4.399 0.752) 4.561 2.165 ( -1.331 1.480 -3.481) 4.009 2.165 ( -1.331 1.480 3.481) 4.009 2.419 ( -0.279 -1.016 -4.806) 4.920 2.419 ( -0.279 -1.016 4.806) 4.920 2.741 ( 0.887 -1.703 -5.193) 5.537 2.741 ( 0.887 -1.703 5.193) 5.537 2.887 ( 0.308 0.196 -5.824) 5.835 2.887 ( 0.308 0.196 5.824) 5.835 4.635 ( -0.791 -3.260 -13.840) 14.241 4.635 ( -0.791 -3.260 13.840) 14.241 4.977 ( 1.128 -0.450 -12.785) 12.842 4.977 ( 1.128 -0.450 12.785) 12.842 6.998 ( 1.203 0.407 -13.925) 13.983 6.998 ( 1.203 0.407 13.925) 13.983 7.333 ( -0.891 4.594 -10.559) 11.550 7.333 ( -0.891 4.594 10.559) 11.550 8.418 ( 0.448 -1.527 -7.920) 8.079 8.418 ( 0.448 -1.527 7.920) 8.079 8.691 ( -0.594 2.305 -5.566) 6.054 8.691 ( -0.594 2.305 5.566) 6.054 9.820 ( 1.437 1.983 -1.934) 3.121 9.820 ( 1.437 1.983 1.934) 3.121 9.858 ( -1.662 1.347 -1.946) 2.892 9.858 ( -1.662 1.347 1.946) 2.892 12.630 ( 1.472 1.713 -4.407) 4.952 12.630 ( 1.472 1.713 4.407) 4.952 12.685 ( -1.529 2.293 -3.774) 4.673 12.685 ( -1.529 2.293 3.774) 4.673 13.800 ( 0.273 -0.343 -1.545) 1.606 13.800 ( 0.273 -0.343 1.545) 1.606 13.815 ( -0.193 -0.129 -1.012) 1.038 13.815 ( -0.193 -0.129 1.012) 1.038 ======================= Grid point 265 (88/90) ======================= q-point: ( 0.00 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 0.000 2.481 -0.989) 2.671 1.792 ( 0.000 2.481 0.989) 2.671 1.944 ( 0.000 1.401 -0.600) 1.524 1.944 ( 0.000 1.401 0.600) 1.524 2.216 ( 0.000 -0.206 -2.182) 2.192 2.216 ( 0.000 -0.206 2.182) 2.192 2.397 ( 0.000 -2.976 -0.382) 3.001 2.397 ( 0.000 -2.976 0.382) 3.001 2.660 ( 0.000 0.365 -0.668) 0.761 2.660 ( 0.000 0.365 0.668) 0.761 2.861 ( 0.000 -0.562 -0.259) 0.619 2.861 ( 0.000 -0.562 0.259) 0.619 4.652 ( 0.000 -0.777 -1.651) 1.824 4.652 ( 0.000 -0.777 1.651) 1.824 4.903 ( 0.000 -0.227 -0.292) 0.370 4.903 ( 0.000 -0.227 0.292) 0.370 6.953 ( 0.000 0.315 -0.224) 0.386 6.953 ( 0.000 0.315 0.224) 0.386 7.426 ( 0.000 1.431 -0.259) 1.454 7.426 ( 0.000 1.431 0.259) 1.454 8.372 ( 0.000 -0.707 -0.075) 0.711 8.372 ( 0.000 -0.707 0.075) 0.711 8.752 ( 0.000 0.869 -0.405) 0.959 8.752 ( 0.000 0.869 0.405) 0.959 9.830 ( 0.000 1.186 -1.203) 1.690 9.830 ( 0.000 1.186 1.203) 1.690 9.916 ( 0.000 0.294 -0.112) 0.315 9.916 ( 0.000 0.294 0.112) 0.315 12.607 ( 0.000 0.450 -0.544) 0.706 12.607 ( 0.000 0.450 0.544) 0.706 12.772 ( 0.000 1.120 -0.408) 1.191 12.772 ( 0.000 1.120 0.408) 1.191 13.786 ( 0.000 -0.168 -0.085) 0.188 13.786 ( 0.000 -0.168 0.085) 0.188 13.816 ( 0.000 -0.066 -0.099) 0.119 13.816 ( 0.000 -0.066 0.099) 0.119 ======================= Grid point 267 (89/90) ======================= q-point: ( 0.20 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( -10.921 0.189 -0.490) 10.934 1.650 ( -10.921 0.189 0.490) 10.934 1.983 ( 1.902 2.045 -1.191) 3.036 1.983 ( 1.902 2.045 1.191) 3.036 2.205 ( -0.940 0.100 -1.534) 1.802 2.205 ( -0.940 0.100 1.534) 1.802 2.389 ( 0.041 -1.845 -1.665) 2.486 2.389 ( 0.041 -1.845 1.665) 2.486 2.694 ( 2.039 -0.072 -1.817) 2.732 2.694 ( 2.039 -0.072 1.817) 2.732 2.868 ( 0.855 -0.384 -2.768) 2.923 2.868 ( 0.855 -0.384 2.768) 2.923 4.625 ( -2.137 -0.920 -9.844) 10.115 4.625 ( -2.137 -0.920 9.844) 10.115 4.931 ( 2.219 -0.241 -8.893) 9.169 4.931 ( 2.219 -0.241 8.893) 9.169 6.973 ( 1.659 0.293 -7.965) 8.141 6.973 ( 1.659 0.293 7.965) 8.141 7.418 ( -0.750 1.569 -5.599) 5.863 7.418 ( -0.750 1.569 5.599) 5.863 8.380 ( 0.707 -0.688 -4.661) 4.764 8.380 ( 0.707 -0.688 4.661) 4.764 8.742 ( -0.875 0.873 -3.240) 3.468 8.742 ( -0.875 0.873 3.240) 3.468 9.835 ( 0.494 1.086 -1.189) 1.684 9.835 ( 0.494 1.086 1.189) 1.684 9.904 ( -1.058 0.333 -0.890) 1.422 9.904 ( -1.058 0.333 0.890) 1.422 12.621 ( 1.338 0.508 -1.384) 1.991 12.621 ( 1.338 0.508 1.384) 1.991 12.756 ( -1.476 1.045 -0.900) 2.020 12.756 ( -1.476 1.045 0.900) 2.020 13.789 ( 0.286 -0.155 -0.523) 0.616 13.789 ( 0.286 -0.155 0.523) 0.616 13.815 ( -0.061 -0.048 -0.151) 0.170 13.815 ( -0.061 -0.048 0.151) 0.170 ======================= Grid point 269 (90/90) ======================= q-point: ( 0.40 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( -6.602 -2.025 -1.724) 7.118 1.448 ( -6.602 -2.025 1.724) 7.118 2.005 ( 0.410 1.580 -1.091) 1.963 2.005 ( 0.410 1.580 1.091) 1.963 2.189 ( -0.460 0.663 -1.279) 1.512 2.189 ( -0.460 0.663 1.279) 1.512 2.402 ( 0.679 -0.522 -4.114) 4.202 2.402 ( 0.679 -0.522 4.114) 4.202 2.715 ( 0.247 -0.665 -4.568) 4.623 2.715 ( 0.247 -0.665 4.568) 4.623 2.890 ( 0.846 0.065 -5.862) 5.923 2.890 ( 0.846 0.065 5.862) 5.923 4.589 ( -1.060 -1.132 -11.799) 11.901 4.589 ( -1.060 -1.132 11.799) 11.901 4.969 ( 1.091 -0.281 -10.657) 10.717 4.969 ( 1.091 -0.281 10.657) 10.717 7.005 ( 1.096 0.208 -13.627) 13.673 7.005 ( 1.096 0.208 13.627) 13.673 7.402 ( -0.537 1.839 -9.778) 9.964 7.402 ( -0.537 1.839 9.778) 9.964 8.394 ( 0.474 -0.662 -8.016) 8.057 8.394 ( 0.474 -0.662 8.016) 8.057 8.725 ( -0.578 0.884 -5.787) 5.883 8.725 ( -0.578 0.884 5.787) 5.883 9.851 ( 1.021 0.832 -0.942) 1.619 9.851 ( 1.021 0.832 0.942) 1.619 9.878 ( -1.371 0.486 -1.747) 2.273 9.878 ( -1.371 0.486 1.747) 2.273 12.656 ( 1.794 0.658 -4.063) 4.490 12.656 ( 1.794 0.658 4.063) 4.490 12.719 ( -1.876 0.869 -3.274) 3.873 12.719 ( -1.876 0.869 3.274) 3.873 13.795 ( 0.204 -0.150 -1.022) 1.053 13.795 ( 0.204 -0.150 1.022) 1.053 13.814 ( -0.067 -0.004 -0.338) 0.344 13.814 ( -0.067 -0.004 0.338) 0.344 =================== 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 3/16200 10.0 502.859 412.064 622.171 0.000 0.000 0.000 3/16200 20.0 117.569 114.421 146.026 0.000 0.000 0.000 3/16200 30.0 62.542 62.944 73.765 0.000 0.000 0.000 3/16200 40.0 43.231 43.930 50.211 0.000 0.000 0.000 3/16200 50.0 33.027 33.730 38.531 0.000 0.000 0.000 3/16200 60.0 26.516 27.196 31.328 0.000 0.000 0.000 3/16200 70.0 21.976 22.628 26.359 0.000 0.000 0.000 3/16200 80.0 18.652 19.275 22.713 0.000 0.000 0.000 3/16200 90.0 16.136 16.728 19.934 0.000 0.000 0.000 3/16200 100.0 14.182 14.744 17.754 0.000 0.000 0.000 3/16200 110.0 12.632 13.163 16.006 0.000 0.000 0.000 3/16200 120.0 11.378 11.880 14.576 0.000 0.000 0.000 3/16200 130.0 10.346 10.822 13.388 0.000 0.000 0.000 3/16200 140.0 9.484 9.936 12.385 0.000 0.000 0.000 3/16200 150.0 8.755 9.184 11.528 0.000 0.000 0.000 3/16200 160.0 8.131 8.539 10.786 0.000 0.000 0.000 3/16200 170.0 7.590 7.980 10.139 0.000 0.000 0.000 3/16200 180.0 7.118 7.490 9.568 0.000 0.000 0.000 3/16200 190.0 6.703 7.059 9.060 0.000 0.000 0.000 3/16200 200.0 6.334 6.675 8.605 0.000 0.000 0.000 3/16200 210.0 6.005 6.332 8.196 0.000 0.000 0.000 3/16200 220.0 5.709 6.023 7.825 0.000 0.000 0.000 3/16200 230.0 5.441 5.744 7.487 0.000 0.000 0.000 3/16200 240.0 5.198 5.490 7.178 0.000 0.000 0.000 3/16200 250.0 4.977 5.258 6.895 0.000 0.000 0.000 3/16200 260.0 4.774 5.046 6.633 0.000 0.000 0.000 3/16200 270.0 4.587 4.850 6.391 0.000 0.000 0.000 3/16200 280.0 4.415 4.669 6.166 0.000 0.000 0.000 3/16200 290.0 4.255 4.502 5.957 0.000 0.000 0.000 3/16200 300.0 4.107 4.346 5.761 0.000 0.000 0.000 3/16200 310.0 3.969 4.201 5.579 0.000 0.000 0.000 3/16200 320.0 3.840 4.066 5.407 0.000 0.000 0.000 3/16200 330.0 3.720 3.939 5.246 0.000 0.000 0.000 3/16200 340.0 3.607 3.820 5.095 0.000 0.000 0.000 3/16200 350.0 3.501 3.709 4.952 0.000 0.000 0.000 3/16200 360.0 3.401 3.603 4.817 0.000 0.000 0.000 3/16200 370.0 3.306 3.504 4.689 0.000 0.000 0.000 3/16200 380.0 3.217 3.410 4.567 0.000 0.000 0.000 3/16200 390.0 3.133 3.321 4.452 0.000 0.000 0.000 3/16200 400.0 3.053 3.236 4.343 0.000 0.000 0.000 3/16200 410.0 2.977 3.156 4.239 0.000 0.000 0.000 3/16200 420.0 2.905 3.080 4.140 0.000 0.000 0.000 3/16200 430.0 2.836 3.007 4.045 0.000 0.000 0.000 3/16200 440.0 2.770 2.938 3.955 0.000 0.000 0.000 3/16200 450.0 2.708 2.872 3.868 0.000 0.000 0.000 3/16200 460.0 2.648 2.809 3.785 0.000 0.000 0.000 3/16200 470.0 2.591 2.749 3.706 0.000 0.000 0.000 3/16200 480.0 2.537 2.691 3.630 0.000 0.000 0.000 3/16200 490.0 2.484 2.636 3.557 0.000 0.000 0.000 3/16200 500.0 2.434 2.583 3.487 0.000 0.000 0.000 3/16200 510.0 2.386 2.532 3.420 0.000 0.000 0.000 3/16200 520.0 2.339 2.483 3.355 0.000 0.000 0.000 3/16200 530.0 2.295 2.436 3.293 0.000 0.000 0.000 3/16200 540.0 2.252 2.390 3.233 0.000 0.000 0.000 3/16200 550.0 2.211 2.347 3.175 0.000 0.000 0.000 3/16200 560.0 2.171 2.305 3.119 0.000 0.000 0.000 3/16200 570.0 2.133 2.264 3.065 0.000 0.000 0.000 3/16200 580.0 2.096 2.225 3.013 0.000 0.000 0.000 3/16200 590.0 2.060 2.187 2.962 0.000 0.000 0.000 3/16200 600.0 2.026 2.150 2.914 0.000 0.000 0.000 3/16200 610.0 1.992 2.115 2.866 0.000 0.000 0.000 3/16200 620.0 1.960 2.081 2.821 0.000 0.000 0.000 3/16200 630.0 1.929 2.048 2.777 0.000 0.000 0.000 3/16200 640.0 1.898 2.016 2.734 0.000 0.000 0.000 3/16200 650.0 1.869 1.985 2.692 0.000 0.000 0.000 3/16200 660.0 1.841 1.955 2.652 0.000 0.000 0.000 3/16200 670.0 1.813 1.926 2.613 0.000 0.000 0.000 3/16200 680.0 1.787 1.897 2.575 0.000 0.000 0.000 3/16200 690.0 1.761 1.870 2.538 0.000 0.000 0.000 3/16200 700.0 1.735 1.843 2.502 0.000 0.000 0.000 3/16200 710.0 1.711 1.817 2.467 0.000 0.000 0.000 3/16200 720.0 1.687 1.792 2.433 0.000 0.000 0.000 3/16200 730.0 1.664 1.767 2.401 0.000 0.000 0.000 3/16200 740.0 1.641 1.743 2.368 0.000 0.000 0.000 3/16200 750.0 1.620 1.720 2.337 0.000 0.000 0.000 3/16200 760.0 1.598 1.698 2.307 0.000 0.000 0.000 3/16200 770.0 1.577 1.676 2.277 0.000 0.000 0.000 3/16200 780.0 1.557 1.654 2.248 0.000 0.000 0.000 3/16200 790.0 1.538 1.633 2.220 0.000 0.000 0.000 3/16200 800.0 1.518 1.613 2.193 0.000 0.000 0.000 3/16200 810.0 1.500 1.593 2.166 0.000 0.000 0.000 3/16200 820.0 1.481 1.574 2.140 0.000 0.000 0.000 3/16200 830.0 1.463 1.555 2.114 0.000 0.000 0.000 3/16200 840.0 1.446 1.536 2.089 0.000 0.000 0.000 3/16200 850.0 1.429 1.518 2.065 0.000 0.000 0.000 3/16200 860.0 1.412 1.501 2.041 0.000 0.000 0.000 3/16200 870.0 1.396 1.483 2.018 0.000 0.000 0.000 3/16200 880.0 1.380 1.466 1.995 0.000 0.000 0.000 3/16200 890.0 1.365 1.450 1.973 0.000 0.000 0.000 3/16200 900.0 1.350 1.434 1.951 0.000 0.000 0.000 3/16200 910.0 1.335 1.418 1.930 0.000 0.000 0.000 3/16200 920.0 1.320 1.403 1.909 0.000 0.000 0.000 3/16200 930.0 1.306 1.388 1.889 0.000 0.000 0.000 3/16200 940.0 1.292 1.373 1.869 0.000 0.000 0.000 3/16200 950.0 1.279 1.359 1.849 0.000 0.000 0.000 3/16200 960.0 1.265 1.345 1.830 0.000 0.000 0.000 3/16200 970.0 1.252 1.331 1.812 0.000 0.000 0.000 3/16200 980.0 1.240 1.317 1.793 0.000 0.000 0.000 3/16200 990.0 1.227 1.304 1.775 0.000 0.000 0.000 3/16200 1000.0 1.215 1.291 1.758 0.000 0.000 0.000 3/16200 Thermal conductivity related properties were written into "kappa-m5910.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:33:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|