----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:40:04]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_32_12 (96) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.266385090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.266385090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705118769999999 Atomic positions (fractional): *1 P 0.52035068867982 0.52233782843122 0.37421636191894 30.974 2 P 0.47964931132019 0.47766217156877 0.87421636191894 30.974 3 P 0.52233782843122 0.52035068867982 0.62578363808106 30.974 4 P 0.02233782843122 0.97964931132018 0.62421636191894 30.974 5 P 0.97766217156878 0.02035068867982 0.12421636191894 30.974 6 P 0.97964931132018 0.02233782843122 0.37578363808106 30.974 7 P 0.02035068867982 0.97766217156878 0.87578363808106 30.974 8 P 0.47766217156877 0.47964931132019 0.12578363808106 30.974 *9 P 0.78515229591401 0.30841345989256 0.06469321916565 30.974 10 P 0.19158654010744 0.28515229591401 0.81469321916565 30.974 11 P 0.80841345989256 0.71484770408599 0.31469321916565 30.974 12 P 0.28515229591401 0.19158654010744 0.18530678083435 30.974 13 P 0.71484770408599 0.80841345989256 0.68530678083435 30.974 14 P 0.21484770408599 0.69158654010744 0.56469321916565 30.974 15 P 0.30841345989256 0.78515229591401 0.93530678083435 30.974 16 P 0.69158654010744 0.21484770408599 0.43530678083435 30.974 *17 Cd 0.34727843578078 0.87507076897739 0.45181465625798 112.411 18 Cd 0.65272156421922 0.12492923102261 0.95181465625798 112.411 19 Cd 0.87507076897739 0.34727843578078 0.54818534374202 112.411 20 Cd 0.37507076897739 0.15272156421922 0.70181465625798 112.411 21 Cd 0.62492923102261 0.84727843578078 0.20181465625798 112.411 22 Cd 0.15272156421922 0.37507076897739 0.29818534374202 112.411 23 Cd 0.84727843578078 0.62492923102261 0.79818534374202 112.411 24 Cd 0.12492923102261 0.65272156421922 0.04818534374202 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.266385090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.266385090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705118769999999 Atomic positions (fractional): *1 P 0.52035068867982 0.52233782843122 0.37421636191894 30.974 > 1 2 P 0.47964931132019 0.47766217156877 0.87421636191894 30.974 > 2 3 P 0.52233782843122 0.52035068867982 0.62578363808106 30.974 > 3 4 P 0.02233782843122 0.97964931132018 0.62421636191894 30.974 > 4 5 P 0.97766217156878 0.02035068867982 0.12421636191894 30.974 > 5 6 P 0.97964931132018 0.02233782843122 0.37578363808106 30.974 > 6 7 P 0.02035068867982 0.97766217156878 0.87578363808106 30.974 > 7 8 P 0.47766217156877 0.47964931132019 0.12578363808106 30.974 > 8 *9 P 0.78515229591401 0.30841345989256 0.06469321916565 30.974 > 9 10 P 0.19158654010744 0.28515229591401 0.81469321916565 30.974 > 10 11 P 0.80841345989256 0.71484770408599 0.31469321916565 30.974 > 11 12 P 0.28515229591401 0.19158654010744 0.18530678083435 30.974 > 12 13 P 0.71484770408599 0.80841345989256 0.68530678083435 30.974 > 13 14 P 0.21484770408599 0.69158654010744 0.56469321916565 30.974 > 14 15 P 0.30841345989256 0.78515229591401 0.93530678083435 30.974 > 15 16 P 0.69158654010744 0.21484770408599 0.43530678083435 30.974 > 16 *17 Cd 0.34727843578078 0.87507076897739 0.45181465625798 112.411 > 17 18 Cd 0.65272156421922 0.12492923102261 0.95181465625798 112.411 > 18 19 Cd 0.87507076897739 0.34727843578078 0.54818534374202 112.411 > 19 20 Cd 0.37507076897739 0.15272156421922 0.70181465625798 112.411 > 20 21 Cd 0.62492923102261 0.84727843578078 0.20181465625798 112.411 > 21 22 Cd 0.15272156421922 0.37507076897739 0.29818534374202 112.411 > 22 23 Cd 0.84727843578078 0.62492923102261 0.79818534374202 112.411 > 23 24 Cd 0.12492923102261 0.65272156421922 0.04818534374202 112.411 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.532770180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.532770180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705118769999999 Atomic positions (fractional): *1 P 0.26017534433991 0.26116891421561 0.37421636191894 30.974 > 1 2 P 0.76017534433991 0.26116891421561 0.37421636191894 30.974 > 1 3 P 0.26017534433991 0.76116891421561 0.37421636191894 30.974 > 1 4 P 0.76017534433991 0.76116891421561 0.37421636191894 30.974 > 1 5 P 0.23982465566009 0.23883108578439 0.87421636191894 30.974 > 2 6 P 0.73982465566009 0.23883108578439 0.87421636191894 30.974 > 2 7 P 0.23982465566009 0.73883108578439 0.87421636191894 30.974 > 2 8 P 0.73982465566009 0.73883108578439 0.87421636191894 30.974 > 2 9 P 0.26116891421561 0.26017534433991 0.62578363808106 30.974 > 3 10 P 0.76116891421561 0.26017534433991 0.62578363808106 30.974 > 3 11 P 0.26116891421561 0.76017534433991 0.62578363808106 30.974 > 3 12 P 0.76116891421561 0.76017534433991 0.62578363808106 30.974 > 3 13 P 0.01116891421561 0.48982465566009 0.62421636191894 30.974 > 4 14 P 0.51116891421561 0.48982465566009 0.62421636191894 30.974 > 4 15 P 0.01116891421561 0.98982465566009 0.62421636191894 30.974 > 4 16 P 0.51116891421561 0.98982465566009 0.62421636191894 30.974 > 4 17 P 0.48883108578439 0.01017534433991 0.12421636191894 30.974 > 5 18 P 0.98883108578439 0.01017534433991 0.12421636191894 30.974 > 5 19 P 0.48883108578439 0.51017534433991 0.12421636191894 30.974 > 5 20 P 0.98883108578439 0.51017534433991 0.12421636191894 30.974 > 5 21 P 0.48982465566009 0.01116891421561 0.37578363808106 30.974 > 6 22 P 0.98982465566009 0.01116891421561 0.37578363808106 30.974 > 6 23 P 0.48982465566009 0.51116891421561 0.37578363808106 30.974 > 6 24 P 0.98982465566009 0.51116891421561 0.37578363808106 30.974 > 6 25 P 0.01017534433991 0.48883108578439 0.87578363808106 30.974 > 7 26 P 0.51017534433991 0.48883108578439 0.87578363808106 30.974 > 7 27 P 0.01017534433991 0.98883108578439 0.87578363808106 30.974 > 7 28 P 0.51017534433991 0.98883108578439 0.87578363808106 30.974 > 7 29 P 0.23883108578439 0.23982465566009 0.12578363808106 30.974 > 8 30 P 0.73883108578439 0.23982465566009 0.12578363808106 30.974 > 8 31 P 0.23883108578439 0.73982465566009 0.12578363808106 30.974 > 8 32 P 0.73883108578439 0.73982465566009 0.12578363808106 30.974 > 8 *33 P 0.39257614795701 0.15420672994628 0.06469321916565 30.974 > 9 34 P 0.89257614795701 0.15420672994628 0.06469321916565 30.974 > 9 35 P 0.39257614795701 0.65420672994628 0.06469321916565 30.974 > 9 36 P 0.89257614795701 0.65420672994628 0.06469321916565 30.974 > 9 37 P 0.09579327005372 0.14257614795700 0.81469321916565 30.974 > 10 38 P 0.59579327005372 0.14257614795700 0.81469321916565 30.974 > 10 39 P 0.09579327005372 0.64257614795701 0.81469321916565 30.974 > 10 40 P 0.59579327005372 0.64257614795701 0.81469321916565 30.974 > 10 41 P 0.40420672994628 0.35742385204299 0.31469321916565 30.974 > 11 42 P 0.90420672994628 0.35742385204299 0.31469321916565 30.974 > 11 43 P 0.40420672994628 0.85742385204299 0.31469321916565 30.974 > 11 44 P 0.90420672994628 0.85742385204299 0.31469321916565 30.974 > 11 45 P 0.14257614795700 0.09579327005372 0.18530678083435 30.974 > 12 46 P 0.64257614795701 0.09579327005372 0.18530678083435 30.974 > 12 47 P 0.14257614795700 0.59579327005372 0.18530678083435 30.974 > 12 48 P 0.64257614795701 0.59579327005372 0.18530678083435 30.974 > 12 49 P 0.35742385204299 0.40420672994628 0.68530678083435 30.974 > 13 50 P 0.85742385204299 0.40420672994628 0.68530678083435 30.974 > 13 51 P 0.35742385204299 0.90420672994628 0.68530678083435 30.974 > 13 52 P 0.85742385204299 0.90420672994628 0.68530678083435 30.974 > 13 53 P 0.10742385204299 0.34579327005372 0.56469321916565 30.974 > 14 54 P 0.60742385204299 0.34579327005372 0.56469321916565 30.974 > 14 55 P 0.10742385204299 0.84579327005372 0.56469321916565 30.974 > 14 56 P 0.60742385204299 0.84579327005372 0.56469321916565 30.974 > 14 57 P 0.15420672994628 0.39257614795701 0.93530678083435 30.974 > 15 58 P 0.65420672994628 0.39257614795701 0.93530678083435 30.974 > 15 59 P 0.15420672994628 0.89257614795701 0.93530678083435 30.974 > 15 60 P 0.65420672994628 0.89257614795701 0.93530678083435 30.974 > 15 61 P 0.34579327005372 0.10742385204299 0.43530678083435 30.974 > 16 62 P 0.84579327005372 0.10742385204299 0.43530678083435 30.974 > 16 63 P 0.34579327005372 0.60742385204299 0.43530678083435 30.974 > 16 64 P 0.84579327005372 0.60742385204299 0.43530678083435 30.974 > 16 *65 Cd 0.17363921789039 0.43753538448870 0.45181465625798 112.411 > 17 66 Cd 0.67363921789039 0.43753538448870 0.45181465625798 112.411 > 17 67 Cd 0.17363921789039 0.93753538448870 0.45181465625798 112.411 > 17 68 Cd 0.67363921789039 0.93753538448870 0.45181465625798 112.411 > 17 69 Cd 0.32636078210961 0.06246461551130 0.95181465625798 112.411 > 18 70 Cd 0.82636078210961 0.06246461551130 0.95181465625798 112.411 > 18 71 Cd 0.32636078210961 0.56246461551130 0.95181465625798 112.411 > 18 72 Cd 0.82636078210961 0.56246461551130 0.95181465625798 112.411 > 18 73 Cd 0.43753538448870 0.17363921789039 0.54818534374202 112.411 > 19 74 Cd 0.93753538448870 0.17363921789039 0.54818534374202 112.411 > 19 75 Cd 0.43753538448870 0.67363921789039 0.54818534374202 112.411 > 19 76 Cd 0.93753538448870 0.67363921789039 0.54818534374202 112.411 > 19 77 Cd 0.18753538448870 0.07636078210961 0.70181465625798 112.411 > 20 78 Cd 0.68753538448870 0.07636078210961 0.70181465625798 112.411 > 20 79 Cd 0.18753538448870 0.57636078210961 0.70181465625798 112.411 > 20 80 Cd 0.68753538448870 0.57636078210961 0.70181465625798 112.411 > 20 81 Cd 0.31246461551130 0.42363921789039 0.20181465625798 112.411 > 21 82 Cd 0.81246461551130 0.42363921789039 0.20181465625798 112.411 > 21 83 Cd 0.31246461551130 0.92363921789039 0.20181465625798 112.411 > 21 84 Cd 0.81246461551130 0.92363921789039 0.20181465625798 112.411 > 21 85 Cd 0.07636078210961 0.18753538448870 0.29818534374202 112.411 > 22 86 Cd 0.57636078210961 0.18753538448870 0.29818534374202 112.411 > 22 87 Cd 0.07636078210961 0.68753538448870 0.29818534374202 112.411 > 22 88 Cd 0.57636078210961 0.68753538448870 0.29818534374202 112.411 > 22 89 Cd 0.42363921789039 0.31246461551130 0.79818534374202 112.411 > 23 90 Cd 0.92363921789039 0.31246461551130 0.79818534374202 112.411 > 23 91 Cd 0.42363921789039 0.81246461551130 0.79818534374202 112.411 > 23 92 Cd 0.92363921789039 0.81246461551130 0.79818534374202 112.411 > 23 93 Cd 0.06246461551130 0.32636078210961 0.04818534374202 112.411 > 24 94 Cd 0.56246461551130 0.32636078210961 0.04818534374202 112.411 > 24 95 Cd 0.06246461551130 0.82636078210961 0.04818534374202 112.411 > 24 96 Cd 0.56246461551130 0.82636078210961 0.04818534374202 112.411 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.5437980 0.0000000 0.0000000 0.0000000 10.5437980 0.0000000 0.0000000 0.0000000 10.2989632 -------------------------- Born effective charges -------------------------- 1 P -1.2444186 0.3650197 0.0676002 -0.0436616 -0.7911961 -0.3641026 -0.4476657 -0.4686972 -0.8768893 2 P -1.2444186 0.3650197 -0.0676002 -0.0436616 -0.7911961 0.3641026 0.4476657 0.4686972 -0.8768893 3 P -0.7911961 -0.0436616 0.3641026 0.3650197 -1.2444186 -0.0676002 0.4686972 0.4476657 -0.8768893 4 P -0.7911961 0.0436616 -0.3641026 -0.3650197 -1.2444186 -0.0676002 -0.4686972 0.4476657 -0.8768893 5 P -0.7911961 0.0436616 0.3641026 -0.3650197 -1.2444186 0.0676002 0.4686972 -0.4476657 -0.8768893 6 P -1.2444186 -0.3650197 0.0676002 0.0436616 -0.7911961 0.3641026 -0.4476657 0.4686972 -0.8768893 7 P -1.2444186 -0.3650197 -0.0676002 0.0436616 -0.7911961 -0.3641026 0.4476657 -0.4686972 -0.8768893 8 P -0.7911961 -0.0436616 -0.3641026 0.3650197 -1.2444186 0.0676002 -0.4686972 -0.4476657 -0.8768893 9 P -0.6399730 -0.5391598 -0.2235889 -0.6681780 -0.5933832 -0.2722162 0.1309201 0.1552202 -1.0614940 10 P -0.5933832 0.6681780 0.2722162 0.5391598 -0.6399730 -0.2235889 -0.1552202 0.1309201 -1.0614940 11 P -0.5933832 0.6681780 -0.2722162 0.5391598 -0.6399730 0.2235889 0.1552202 -0.1309201 -1.0614940 12 P -0.6399730 0.5391598 0.2235889 0.6681780 -0.5933832 -0.2722162 -0.1309201 0.1552202 -1.0614940 13 P -0.6399730 0.5391598 -0.2235889 0.6681780 -0.5933832 0.2722162 0.1309201 -0.1552202 -1.0614940 14 P -0.6399730 -0.5391598 0.2235889 -0.6681780 -0.5933832 0.2722162 -0.1309201 -0.1552202 -1.0614940 15 P -0.5933832 -0.6681780 0.2722162 -0.5391598 -0.6399730 0.2235889 -0.1552202 -0.1309201 -1.0614940 16 P -0.5933832 -0.6681780 -0.2722162 -0.5391598 -0.6399730 -0.2235889 0.1552202 0.1309201 -1.0614940 17 Cd 1.8570491 -0.0645265 -0.2295531 0.0965560 1.4119218 -0.0914029 -0.1546065 -0.3323454 1.9383833 18 Cd 1.8570491 -0.0645265 0.2295531 0.0965560 1.4119218 0.0914029 0.1546065 0.3323454 1.9383833 19 Cd 1.4119218 0.0965560 0.0914029 -0.0645265 1.8570491 0.2295531 0.3323454 0.1546065 1.9383833 20 Cd 1.4119218 -0.0965560 -0.0914029 0.0645265 1.8570491 0.2295531 -0.3323454 0.1546065 1.9383833 21 Cd 1.4119218 -0.0965560 0.0914029 0.0645265 1.8570491 -0.2295531 0.3323454 -0.1546065 1.9383833 22 Cd 1.8570491 0.0645265 -0.2295531 -0.0965560 1.4119218 0.0914029 -0.1546065 0.3323454 1.9383833 23 Cd 1.8570491 0.0645265 0.2295531 -0.0965560 1.4119218 -0.0914029 0.1546065 -0.3323454 1.9383833 24 Cd 1.4119218 0.0965560 -0.0914029 -0.0645265 1.8570491 -0.2295531 -0.3323454 -0.1546065 1.9383833 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1350 Number of blocks in projector: 1350 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 312 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 300 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 162 Use standard eigh solver. Tree of FC basis block matrices: - (1350, 1323), data: False |-- (162, 159), data: True |-- (300, 294), data: True |-- (312, 306), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 20), data: (576, 32) @ (32, 20) |-- (76, 68), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 400 - Time: 0.330 Solver_block: 200 / 400 - Time: 0.305 Solver_block: 300 / 400 - Time: 0.305 Solver_block: 400 / 400 - Time: 0.306 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.267 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1350 Number of blocks in projector: 1350 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 312 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 300 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 162 Use standard eigh solver. Tree of FC basis block matrices: - (1350, 1323), data: False |-- (162, 159), data: True |-- (300, 294), data: True |-- (312, 306), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 20), data: (576, 32) @ (32, 20) |-- (76, 68), data: True |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:40:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:40:22]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_32_12 (96) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.266385090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.266385090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705118769999999 Atomic positions (fractional): 1 P 0.52035068867982 0.52233782843122 0.37421636191894 30.974 2 P 0.47964931132019 0.47766217156877 0.87421636191894 30.974 3 P 0.52233782843122 0.52035068867982 0.62578363808106 30.974 4 P 0.02233782843122 0.97964931132018 0.62421636191894 30.974 5 P 0.97766217156878 0.02035068867982 0.12421636191894 30.974 6 P 0.97964931132018 0.02233782843122 0.37578363808106 30.974 7 P 0.02035068867982 0.97766217156878 0.87578363808106 30.974 8 P 0.47766217156877 0.47964931132019 0.12578363808106 30.974 9 P 0.78515229591401 0.30841345989256 0.06469321916565 30.974 10 P 0.19158654010744 0.28515229591401 0.81469321916565 30.974 11 P 0.80841345989256 0.71484770408599 0.31469321916565 30.974 12 P 0.28515229591401 0.19158654010744 0.18530678083435 30.974 13 P 0.71484770408599 0.80841345989256 0.68530678083435 30.974 14 P 0.21484770408599 0.69158654010744 0.56469321916565 30.974 15 P 0.30841345989256 0.78515229591401 0.93530678083435 30.974 16 P 0.69158654010744 0.21484770408599 0.43530678083435 30.974 17 Cd 0.34727843578078 0.87507076897739 0.45181465625798 112.411 18 Cd 0.65272156421922 0.12492923102261 0.95181465625798 112.411 19 Cd 0.87507076897739 0.34727843578078 0.54818534374202 112.411 20 Cd 0.37507076897739 0.15272156421922 0.70181465625798 112.411 21 Cd 0.62492923102261 0.84727843578078 0.20181465625798 112.411 22 Cd 0.15272156421922 0.37507076897739 0.29818534374202 112.411 23 Cd 0.84727843578078 0.62492923102261 0.79818534374202 112.411 24 Cd 0.12492923102261 0.65272156421922 0.04818534374202 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.532770180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.532770180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705118769999999 Atomic positions (fractional): 1 P 0.26017534433991 0.26116891421561 0.37421636191894 30.974 > 1 2 P 0.76017534433991 0.26116891421561 0.37421636191894 30.974 > 1 3 P 0.26017534433991 0.76116891421561 0.37421636191894 30.974 > 1 4 P 0.76017534433991 0.76116891421561 0.37421636191894 30.974 > 1 5 P 0.23982465566009 0.23883108578439 0.87421636191894 30.974 > 5 6 P 0.73982465566009 0.23883108578439 0.87421636191894 30.974 > 5 7 P 0.23982465566009 0.73883108578439 0.87421636191894 30.974 > 5 8 P 0.73982465566009 0.73883108578439 0.87421636191894 30.974 > 5 9 P 0.26116891421561 0.26017534433991 0.62578363808106 30.974 > 9 10 P 0.76116891421561 0.26017534433991 0.62578363808106 30.974 > 9 11 P 0.26116891421561 0.76017534433991 0.62578363808106 30.974 > 9 12 P 0.76116891421561 0.76017534433991 0.62578363808106 30.974 > 9 13 P 0.01116891421561 0.48982465566009 0.62421636191894 30.974 > 13 14 P 0.51116891421561 0.48982465566009 0.62421636191894 30.974 > 13 15 P 0.01116891421561 0.98982465566009 0.62421636191894 30.974 > 13 16 P 0.51116891421561 0.98982465566009 0.62421636191894 30.974 > 13 17 P 0.48883108578439 0.01017534433991 0.12421636191894 30.974 > 17 18 P 0.98883108578439 0.01017534433991 0.12421636191894 30.974 > 17 19 P 0.48883108578439 0.51017534433991 0.12421636191894 30.974 > 17 20 P 0.98883108578439 0.51017534433991 0.12421636191894 30.974 > 17 21 P 0.48982465566009 0.01116891421561 0.37578363808106 30.974 > 21 22 P 0.98982465566009 0.01116891421561 0.37578363808106 30.974 > 21 23 P 0.48982465566009 0.51116891421561 0.37578363808106 30.974 > 21 24 P 0.98982465566009 0.51116891421561 0.37578363808106 30.974 > 21 25 P 0.01017534433991 0.48883108578439 0.87578363808106 30.974 > 25 26 P 0.51017534433991 0.48883108578439 0.87578363808106 30.974 > 25 27 P 0.01017534433991 0.98883108578439 0.87578363808106 30.974 > 25 28 P 0.51017534433991 0.98883108578439 0.87578363808106 30.974 > 25 29 P 0.23883108578439 0.23982465566009 0.12578363808106 30.974 > 29 30 P 0.73883108578439 0.23982465566009 0.12578363808106 30.974 > 29 31 P 0.23883108578439 0.73982465566009 0.12578363808106 30.974 > 29 32 P 0.73883108578439 0.73982465566009 0.12578363808106 30.974 > 29 33 P 0.39257614795701 0.15420672994628 0.06469321916565 30.974 > 33 34 P 0.89257614795701 0.15420672994628 0.06469321916565 30.974 > 33 35 P 0.39257614795701 0.65420672994628 0.06469321916565 30.974 > 33 36 P 0.89257614795701 0.65420672994628 0.06469321916565 30.974 > 33 37 P 0.09579327005372 0.14257614795700 0.81469321916565 30.974 > 37 38 P 0.59579327005372 0.14257614795700 0.81469321916565 30.974 > 37 39 P 0.09579327005372 0.64257614795701 0.81469321916565 30.974 > 37 40 P 0.59579327005372 0.64257614795701 0.81469321916565 30.974 > 37 41 P 0.40420672994628 0.35742385204299 0.31469321916565 30.974 > 41 42 P 0.90420672994628 0.35742385204299 0.31469321916565 30.974 > 41 43 P 0.40420672994628 0.85742385204299 0.31469321916565 30.974 > 41 44 P 0.90420672994628 0.85742385204299 0.31469321916565 30.974 > 41 45 P 0.14257614795700 0.09579327005372 0.18530678083435 30.974 > 45 46 P 0.64257614795701 0.09579327005372 0.18530678083435 30.974 > 45 47 P 0.14257614795700 0.59579327005372 0.18530678083435 30.974 > 45 48 P 0.64257614795701 0.59579327005372 0.18530678083435 30.974 > 45 49 P 0.35742385204299 0.40420672994628 0.68530678083435 30.974 > 49 50 P 0.85742385204299 0.40420672994628 0.68530678083435 30.974 > 49 51 P 0.35742385204299 0.90420672994628 0.68530678083435 30.974 > 49 52 P 0.85742385204299 0.90420672994628 0.68530678083435 30.974 > 49 53 P 0.10742385204299 0.34579327005372 0.56469321916565 30.974 > 53 54 P 0.60742385204299 0.34579327005372 0.56469321916565 30.974 > 53 55 P 0.10742385204299 0.84579327005372 0.56469321916565 30.974 > 53 56 P 0.60742385204299 0.84579327005372 0.56469321916565 30.974 > 53 57 P 0.15420672994628 0.39257614795701 0.93530678083435 30.974 > 57 58 P 0.65420672994628 0.39257614795701 0.93530678083435 30.974 > 57 59 P 0.15420672994628 0.89257614795701 0.93530678083435 30.974 > 57 60 P 0.65420672994628 0.89257614795701 0.93530678083435 30.974 > 57 61 P 0.34579327005372 0.10742385204299 0.43530678083435 30.974 > 61 62 P 0.84579327005372 0.10742385204299 0.43530678083435 30.974 > 61 63 P 0.34579327005372 0.60742385204299 0.43530678083435 30.974 > 61 64 P 0.84579327005372 0.60742385204299 0.43530678083435 30.974 > 61 65 Cd 0.17363921789039 0.43753538448870 0.45181465625798 112.411 > 65 66 Cd 0.67363921789039 0.43753538448870 0.45181465625798 112.411 > 65 67 Cd 0.17363921789039 0.93753538448870 0.45181465625798 112.411 > 65 68 Cd 0.67363921789039 0.93753538448870 0.45181465625798 112.411 > 65 69 Cd 0.32636078210961 0.06246461551130 0.95181465625798 112.411 > 69 70 Cd 0.82636078210961 0.06246461551130 0.95181465625798 112.411 > 69 71 Cd 0.32636078210961 0.56246461551130 0.95181465625798 112.411 > 69 72 Cd 0.82636078210961 0.56246461551130 0.95181465625798 112.411 > 69 73 Cd 0.43753538448870 0.17363921789039 0.54818534374202 112.411 > 73 74 Cd 0.93753538448870 0.17363921789039 0.54818534374202 112.411 > 73 75 Cd 0.43753538448870 0.67363921789039 0.54818534374202 112.411 > 73 76 Cd 0.93753538448870 0.67363921789039 0.54818534374202 112.411 > 73 77 Cd 0.18753538448870 0.07636078210961 0.70181465625798 112.411 > 77 78 Cd 0.68753538448870 0.07636078210961 0.70181465625798 112.411 > 77 79 Cd 0.18753538448870 0.57636078210961 0.70181465625798 112.411 > 77 80 Cd 0.68753538448870 0.57636078210961 0.70181465625798 112.411 > 77 81 Cd 0.31246461551130 0.42363921789039 0.20181465625798 112.411 > 81 82 Cd 0.81246461551130 0.42363921789039 0.20181465625798 112.411 > 81 83 Cd 0.31246461551130 0.92363921789039 0.20181465625798 112.411 > 81 84 Cd 0.81246461551130 0.92363921789039 0.20181465625798 112.411 > 81 85 Cd 0.07636078210961 0.18753538448870 0.29818534374202 112.411 > 85 86 Cd 0.57636078210961 0.18753538448870 0.29818534374202 112.411 > 85 87 Cd 0.07636078210961 0.68753538448870 0.29818534374202 112.411 > 85 88 Cd 0.57636078210961 0.68753538448870 0.29818534374202 112.411 > 85 89 Cd 0.42363921789039 0.31246461551130 0.79818534374202 112.411 > 89 90 Cd 0.92363921789039 0.31246461551130 0.79818534374202 112.411 > 89 91 Cd 0.42363921789039 0.81246461551130 0.79818534374202 112.411 > 89 92 Cd 0.92363921789039 0.81246461551130 0.79818534374202 112.411 > 89 93 Cd 0.06246461551130 0.32636078210961 0.04818534374202 112.411 > 93 94 Cd 0.56246461551130 0.32636078210961 0.04818534374202 112.411 > 93 95 Cd 0.06246461551130 0.82636078210961 0.04818534374202 112.411 > 93 96 Cd 0.56246461551130 0.82636078210961 0.04818534374202 112.411 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.5437980 0.0000000 0.0000000 0.0000000 10.5437980 0.0000000 0.0000000 0.0000000 10.2989632 -------------------------- Born effective charges -------------------------- 1 P -1.2444186 0.3650197 0.0676002 -0.0436616 -0.7911961 -0.3641026 -0.4476657 -0.4686972 -0.8768893 2 P -1.2444186 0.3650197 -0.0676002 -0.0436616 -0.7911961 0.3641026 0.4476657 0.4686972 -0.8768893 3 P -0.7911961 -0.0436616 0.3641026 0.3650197 -1.2444186 -0.0676002 0.4686972 0.4476657 -0.8768893 4 P -0.7911961 0.0436616 -0.3641026 -0.3650197 -1.2444186 -0.0676002 -0.4686972 0.4476657 -0.8768893 5 P -0.7911961 0.0436616 0.3641026 -0.3650197 -1.2444186 0.0676002 0.4686972 -0.4476657 -0.8768893 6 P -1.2444186 -0.3650197 0.0676002 0.0436616 -0.7911961 0.3641026 -0.4476657 0.4686972 -0.8768893 7 P -1.2444186 -0.3650197 -0.0676002 0.0436616 -0.7911961 -0.3641026 0.4476657 -0.4686972 -0.8768893 8 P -0.7911961 -0.0436616 -0.3641026 0.3650197 -1.2444186 0.0676002 -0.4686972 -0.4476657 -0.8768893 9 P -0.6399730 -0.5391598 -0.2235889 -0.6681780 -0.5933832 -0.2722162 0.1309201 0.1552202 -1.0614940 10 P -0.5933832 0.6681780 0.2722162 0.5391598 -0.6399730 -0.2235889 -0.1552202 0.1309201 -1.0614940 11 P -0.5933832 0.6681780 -0.2722162 0.5391598 -0.6399730 0.2235889 0.1552202 -0.1309201 -1.0614940 12 P -0.6399730 0.5391598 0.2235889 0.6681780 -0.5933832 -0.2722162 -0.1309201 0.1552202 -1.0614940 13 P -0.6399730 0.5391598 -0.2235889 0.6681780 -0.5933832 0.2722162 0.1309201 -0.1552202 -1.0614940 14 P -0.6399730 -0.5391598 0.2235889 -0.6681780 -0.5933832 0.2722162 -0.1309201 -0.1552202 -1.0614940 15 P -0.5933832 -0.6681780 0.2722162 -0.5391598 -0.6399730 0.2235889 -0.1552202 -0.1309201 -1.0614940 16 P -0.5933832 -0.6681780 -0.2722162 -0.5391598 -0.6399730 -0.2235889 0.1552202 0.1309201 -1.0614940 17 Cd 1.8570491 -0.0645265 -0.2295531 0.0965560 1.4119218 -0.0914029 -0.1546065 -0.3323454 1.9383833 18 Cd 1.8570491 -0.0645265 0.2295531 0.0965560 1.4119218 0.0914029 0.1546065 0.3323454 1.9383833 19 Cd 1.4119218 0.0965560 0.0914029 -0.0645265 1.8570491 0.2295531 0.3323454 0.1546065 1.9383833 20 Cd 1.4119218 -0.0965560 -0.0914029 0.0645265 1.8570491 0.2295531 -0.3323454 0.1546065 1.9383833 21 Cd 1.4119218 -0.0965560 0.0914029 0.0645265 1.8570491 -0.2295531 0.3323454 -0.1546065 1.9383833 22 Cd 1.8570491 0.0645265 -0.2295531 -0.0965560 1.4119218 0.0914029 -0.1546065 0.3323454 1.9383833 23 Cd 1.8570491 0.0645265 0.2295531 -0.0965560 1.4119218 -0.0914029 0.1546065 -0.3323454 1.9383833 24 Cd 1.4119218 0.0965560 -0.0914029 -0.0645265 1.8570491 -0.2295531 -0.3323454 -0.1546065 1.9383833 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yx) 0.00000001 (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 18:40:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:40:37]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_32_12 (96) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.266385090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.266385090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705118769999999 Atomic positions (fractional): 1 P 0.52035068867982 0.52233782843122 0.37421636191894 30.974 2 P 0.47964931132019 0.47766217156877 0.87421636191894 30.974 3 P 0.52233782843122 0.52035068867982 0.62578363808106 30.974 4 P 0.02233782843122 0.97964931132018 0.62421636191894 30.974 5 P 0.97766217156878 0.02035068867982 0.12421636191894 30.974 6 P 0.97964931132018 0.02233782843122 0.37578363808106 30.974 7 P 0.02035068867982 0.97766217156878 0.87578363808106 30.974 8 P 0.47766217156877 0.47964931132019 0.12578363808106 30.974 9 P 0.78515229591401 0.30841345989256 0.06469321916565 30.974 10 P 0.19158654010744 0.28515229591401 0.81469321916565 30.974 11 P 0.80841345989256 0.71484770408599 0.31469321916565 30.974 12 P 0.28515229591401 0.19158654010744 0.18530678083435 30.974 13 P 0.71484770408599 0.80841345989256 0.68530678083435 30.974 14 P 0.21484770408599 0.69158654010744 0.56469321916565 30.974 15 P 0.30841345989256 0.78515229591401 0.93530678083435 30.974 16 P 0.69158654010744 0.21484770408599 0.43530678083435 30.974 17 Cd 0.34727843578078 0.87507076897739 0.45181465625798 112.411 18 Cd 0.65272156421922 0.12492923102261 0.95181465625798 112.411 19 Cd 0.87507076897739 0.34727843578078 0.54818534374202 112.411 20 Cd 0.37507076897739 0.15272156421922 0.70181465625798 112.411 21 Cd 0.62492923102261 0.84727843578078 0.20181465625798 112.411 22 Cd 0.15272156421922 0.37507076897739 0.29818534374202 112.411 23 Cd 0.84727843578078 0.62492923102261 0.79818534374202 112.411 24 Cd 0.12492923102261 0.65272156421922 0.04818534374202 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.532770180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.532770180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.705118769999999 Atomic positions (fractional): 1 P 0.26017534433991 0.26116891421561 0.37421636191894 30.974 > 1 2 P 0.76017534433991 0.26116891421561 0.37421636191894 30.974 > 1 3 P 0.26017534433991 0.76116891421561 0.37421636191894 30.974 > 1 4 P 0.76017534433991 0.76116891421561 0.37421636191894 30.974 > 1 5 P 0.23982465566009 0.23883108578439 0.87421636191894 30.974 > 5 6 P 0.73982465566009 0.23883108578439 0.87421636191894 30.974 > 5 7 P 0.23982465566009 0.73883108578439 0.87421636191894 30.974 > 5 8 P 0.73982465566009 0.73883108578439 0.87421636191894 30.974 > 5 9 P 0.26116891421561 0.26017534433991 0.62578363808106 30.974 > 9 10 P 0.76116891421561 0.26017534433991 0.62578363808106 30.974 > 9 11 P 0.26116891421561 0.76017534433991 0.62578363808106 30.974 > 9 12 P 0.76116891421561 0.76017534433991 0.62578363808106 30.974 > 9 13 P 0.01116891421561 0.48982465566009 0.62421636191894 30.974 > 13 14 P 0.51116891421561 0.48982465566009 0.62421636191894 30.974 > 13 15 P 0.01116891421561 0.98982465566009 0.62421636191894 30.974 > 13 16 P 0.51116891421561 0.98982465566009 0.62421636191894 30.974 > 13 17 P 0.48883108578439 0.01017534433991 0.12421636191894 30.974 > 17 18 P 0.98883108578439 0.01017534433991 0.12421636191894 30.974 > 17 19 P 0.48883108578439 0.51017534433991 0.12421636191894 30.974 > 17 20 P 0.98883108578439 0.51017534433991 0.12421636191894 30.974 > 17 21 P 0.48982465566009 0.01116891421561 0.37578363808106 30.974 > 21 22 P 0.98982465566009 0.01116891421561 0.37578363808106 30.974 > 21 23 P 0.48982465566009 0.51116891421561 0.37578363808106 30.974 > 21 24 P 0.98982465566009 0.51116891421561 0.37578363808106 30.974 > 21 25 P 0.01017534433991 0.48883108578439 0.87578363808106 30.974 > 25 26 P 0.51017534433991 0.48883108578439 0.87578363808106 30.974 > 25 27 P 0.01017534433991 0.98883108578439 0.87578363808106 30.974 > 25 28 P 0.51017534433991 0.98883108578439 0.87578363808106 30.974 > 25 29 P 0.23883108578439 0.23982465566009 0.12578363808106 30.974 > 29 30 P 0.73883108578439 0.23982465566009 0.12578363808106 30.974 > 29 31 P 0.23883108578439 0.73982465566009 0.12578363808106 30.974 > 29 32 P 0.73883108578439 0.73982465566009 0.12578363808106 30.974 > 29 33 P 0.39257614795701 0.15420672994628 0.06469321916565 30.974 > 33 34 P 0.89257614795701 0.15420672994628 0.06469321916565 30.974 > 33 35 P 0.39257614795701 0.65420672994628 0.06469321916565 30.974 > 33 36 P 0.89257614795701 0.65420672994628 0.06469321916565 30.974 > 33 37 P 0.09579327005372 0.14257614795700 0.81469321916565 30.974 > 37 38 P 0.59579327005372 0.14257614795700 0.81469321916565 30.974 > 37 39 P 0.09579327005372 0.64257614795701 0.81469321916565 30.974 > 37 40 P 0.59579327005372 0.64257614795701 0.81469321916565 30.974 > 37 41 P 0.40420672994628 0.35742385204299 0.31469321916565 30.974 > 41 42 P 0.90420672994628 0.35742385204299 0.31469321916565 30.974 > 41 43 P 0.40420672994628 0.85742385204299 0.31469321916565 30.974 > 41 44 P 0.90420672994628 0.85742385204299 0.31469321916565 30.974 > 41 45 P 0.14257614795700 0.09579327005372 0.18530678083435 30.974 > 45 46 P 0.64257614795701 0.09579327005372 0.18530678083435 30.974 > 45 47 P 0.14257614795700 0.59579327005372 0.18530678083435 30.974 > 45 48 P 0.64257614795701 0.59579327005372 0.18530678083435 30.974 > 45 49 P 0.35742385204299 0.40420672994628 0.68530678083435 30.974 > 49 50 P 0.85742385204299 0.40420672994628 0.68530678083435 30.974 > 49 51 P 0.35742385204299 0.90420672994628 0.68530678083435 30.974 > 49 52 P 0.85742385204299 0.90420672994628 0.68530678083435 30.974 > 49 53 P 0.10742385204299 0.34579327005372 0.56469321916565 30.974 > 53 54 P 0.60742385204299 0.34579327005372 0.56469321916565 30.974 > 53 55 P 0.10742385204299 0.84579327005372 0.56469321916565 30.974 > 53 56 P 0.60742385204299 0.84579327005372 0.56469321916565 30.974 > 53 57 P 0.15420672994628 0.39257614795701 0.93530678083435 30.974 > 57 58 P 0.65420672994628 0.39257614795701 0.93530678083435 30.974 > 57 59 P 0.15420672994628 0.89257614795701 0.93530678083435 30.974 > 57 60 P 0.65420672994628 0.89257614795701 0.93530678083435 30.974 > 57 61 P 0.34579327005372 0.10742385204299 0.43530678083435 30.974 > 61 62 P 0.84579327005372 0.10742385204299 0.43530678083435 30.974 > 61 63 P 0.34579327005372 0.60742385204299 0.43530678083435 30.974 > 61 64 P 0.84579327005372 0.60742385204299 0.43530678083435 30.974 > 61 65 Cd 0.17363921789039 0.43753538448870 0.45181465625798 112.411 > 65 66 Cd 0.67363921789039 0.43753538448870 0.45181465625798 112.411 > 65 67 Cd 0.17363921789039 0.93753538448870 0.45181465625798 112.411 > 65 68 Cd 0.67363921789039 0.93753538448870 0.45181465625798 112.411 > 65 69 Cd 0.32636078210961 0.06246461551130 0.95181465625798 112.411 > 69 70 Cd 0.82636078210961 0.06246461551130 0.95181465625798 112.411 > 69 71 Cd 0.32636078210961 0.56246461551130 0.95181465625798 112.411 > 69 72 Cd 0.82636078210961 0.56246461551130 0.95181465625798 112.411 > 69 73 Cd 0.43753538448870 0.17363921789039 0.54818534374202 112.411 > 73 74 Cd 0.93753538448870 0.17363921789039 0.54818534374202 112.411 > 73 75 Cd 0.43753538448870 0.67363921789039 0.54818534374202 112.411 > 73 76 Cd 0.93753538448870 0.67363921789039 0.54818534374202 112.411 > 73 77 Cd 0.18753538448870 0.07636078210961 0.70181465625798 112.411 > 77 78 Cd 0.68753538448870 0.07636078210961 0.70181465625798 112.411 > 77 79 Cd 0.18753538448870 0.57636078210961 0.70181465625798 112.411 > 77 80 Cd 0.68753538448870 0.57636078210961 0.70181465625798 112.411 > 77 81 Cd 0.31246461551130 0.42363921789039 0.20181465625798 112.411 > 81 82 Cd 0.81246461551130 0.42363921789039 0.20181465625798 112.411 > 81 83 Cd 0.31246461551130 0.92363921789039 0.20181465625798 112.411 > 81 84 Cd 0.81246461551130 0.92363921789039 0.20181465625798 112.411 > 81 85 Cd 0.07636078210961 0.18753538448870 0.29818534374202 112.411 > 85 86 Cd 0.57636078210961 0.18753538448870 0.29818534374202 112.411 > 85 87 Cd 0.07636078210961 0.68753538448870 0.29818534374202 112.411 > 85 88 Cd 0.57636078210961 0.68753538448870 0.29818534374202 112.411 > 85 89 Cd 0.42363921789039 0.31246461551130 0.79818534374202 112.411 > 89 90 Cd 0.92363921789039 0.31246461551130 0.79818534374202 112.411 > 89 91 Cd 0.42363921789039 0.81246461551130 0.79818534374202 112.411 > 89 92 Cd 0.92363921789039 0.81246461551130 0.79818534374202 112.411 > 89 93 Cd 0.06246461551130 0.32636078210961 0.04818534374202 112.411 > 93 94 Cd 0.56246461551130 0.32636078210961 0.04818534374202 112.411 > 93 95 Cd 0.06246461551130 0.82636078210961 0.04818534374202 112.411 > 93 96 Cd 0.56246461551130 0.82636078210961 0.04818534374202 112.411 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.5437980 0.0000000 0.0000000 0.0000000 10.5437980 0.0000000 0.0000000 0.0000000 10.2989632 -------------------------- Born effective charges -------------------------- 1 P -1.2444186 0.3650197 0.0676002 -0.0436616 -0.7911961 -0.3641026 -0.4476657 -0.4686972 -0.8768893 2 P -1.2444186 0.3650197 -0.0676002 -0.0436616 -0.7911961 0.3641026 0.4476657 0.4686972 -0.8768893 3 P -0.7911961 -0.0436616 0.3641026 0.3650197 -1.2444186 -0.0676002 0.4686972 0.4476657 -0.8768893 4 P -0.7911961 0.0436616 -0.3641026 -0.3650197 -1.2444186 -0.0676002 -0.4686972 0.4476657 -0.8768893 5 P -0.7911961 0.0436616 0.3641026 -0.3650197 -1.2444186 0.0676002 0.4686972 -0.4476657 -0.8768893 6 P -1.2444186 -0.3650197 0.0676002 0.0436616 -0.7911961 0.3641026 -0.4476657 0.4686972 -0.8768893 7 P -1.2444186 -0.3650197 -0.0676002 0.0436616 -0.7911961 -0.3641026 0.4476657 -0.4686972 -0.8768893 8 P -0.7911961 -0.0436616 -0.3641026 0.3650197 -1.2444186 0.0676002 -0.4686972 -0.4476657 -0.8768893 9 P -0.6399730 -0.5391598 -0.2235889 -0.6681780 -0.5933832 -0.2722162 0.1309201 0.1552202 -1.0614940 10 P -0.5933832 0.6681780 0.2722162 0.5391598 -0.6399730 -0.2235889 -0.1552202 0.1309201 -1.0614940 11 P -0.5933832 0.6681780 -0.2722162 0.5391598 -0.6399730 0.2235889 0.1552202 -0.1309201 -1.0614940 12 P -0.6399730 0.5391598 0.2235889 0.6681780 -0.5933832 -0.2722162 -0.1309201 0.1552202 -1.0614940 13 P -0.6399730 0.5391598 -0.2235889 0.6681780 -0.5933832 0.2722162 0.1309201 -0.1552202 -1.0614940 14 P -0.6399730 -0.5391598 0.2235889 -0.6681780 -0.5933832 0.2722162 -0.1309201 -0.1552202 -1.0614940 15 P -0.5933832 -0.6681780 0.2722162 -0.5391598 -0.6399730 0.2235889 -0.1552202 -0.1309201 -1.0614940 16 P -0.5933832 -0.6681780 -0.2722162 -0.5391598 -0.6399730 -0.2235889 0.1552202 0.1309201 -1.0614940 17 Cd 1.8570491 -0.0645265 -0.2295531 0.0965560 1.4119218 -0.0914029 -0.1546065 -0.3323454 1.9383833 18 Cd 1.8570491 -0.0645265 0.2295531 0.0965560 1.4119218 0.0914029 0.1546065 0.3323454 1.9383833 19 Cd 1.4119218 0.0965560 0.0914029 -0.0645265 1.8570491 0.2295531 0.3323454 0.1546065 1.9383833 20 Cd 1.4119218 -0.0965560 -0.0914029 0.0645265 1.8570491 0.2295531 -0.3323454 0.1546065 1.9383833 21 Cd 1.4119218 -0.0965560 0.0914029 0.0645265 1.8570491 -0.2295531 0.3323454 -0.1546065 1.9383833 22 Cd 1.8570491 0.0645265 -0.2295531 -0.0965560 1.4119218 0.0914029 -0.1546065 0.3323454 1.9383833 23 Cd 1.8570491 0.0645265 0.2295531 -0.0965560 1.4119218 -0.0914029 0.1546065 -0.3323454 1.9383833 24 Cd 1.4119218 0.0965560 -0.0914029 -0.0645265 1.8570491 -0.2295531 -0.3323454 -0.1546065 1.9383833 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.51, Number of G-points: 305, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 30 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 1.158 ( -0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 -0.000 0.000) 0.000 1.282 ( -0.000 0.000 0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 -0.000 0.000) 0.000 2.108 ( 0.000 -0.000 0.000) 0.000 2.157 ( 0.000 0.000 -0.000) 0.000 2.177 ( -0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 -0.000) 0.000 2.397 ( 0.000 0.000 -0.000) 0.000 2.425 ( -0.000 0.000 -0.000) 0.000 2.530 ( 0.000 -0.000 -0.000) 0.000 2.575 ( 0.000 0.000 0.000) 0.000 2.575 ( 0.000 0.000 0.000) 0.000 2.676 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.768 ( -0.000 0.000 0.000) 0.000 3.058 ( 0.000 0.000 -0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.462 ( -0.000 0.000 -0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 4.063 ( 0.000 0.000 0.000) 0.000 5.292 ( 0.000 0.000 0.000) 0.000 5.523 ( 0.000 -0.000 -0.000) 0.000 5.523 ( 0.000 0.000 0.000) 0.000 5.627 ( 0.000 0.000 0.000) 0.000 6.112 ( -0.000 -0.000 0.000) 0.000 6.250 ( -0.000 0.000 -0.000) 0.000 6.394 ( 0.000 0.000 0.000) 0.000 6.394 ( 0.000 -0.000 0.000) 0.000 7.323 ( 0.000 0.000 -0.000) 0.000 7.464 ( 0.000 0.000 -0.000) 0.000 7.464 ( 0.000 -0.000 0.000) 0.000 7.577 ( 0.000 0.000 -0.000) 0.000 8.797 ( 0.000 0.000 -0.000) 0.000 8.867 ( 0.000 0.000 0.000) 0.000 8.867 ( 0.000 0.000 -0.000) 0.000 8.981 ( -0.000 0.000 0.000) 0.000 9.100 ( 0.000 0.000 0.000) 0.000 9.126 ( 0.000 0.000 -0.000) 0.000 9.158 ( 0.000 -0.000 -0.000) 0.000 9.189 ( 0.000 0.000 0.000) 0.000 9.189 ( 0.000 0.000 -0.000) 0.000 9.228 ( 0.000 0.000 0.000) 0.000 9.228 ( 0.000 0.000 0.000) 0.000 9.387 ( 0.000 0.000 -0.000) 0.000 9.737 ( 0.000 0.000 0.000) 0.000 9.761 ( 0.000 0.000 0.000) 0.000 9.787 ( 0.000 0.000 0.000) 0.000 9.787 ( 0.000 0.000 0.000) 0.000 12.242 ( 0.000 0.000 0.000) 0.000 12.254 ( -0.000 0.000 0.000) 0.000 12.254 ( 0.000 0.000 0.000) 0.000 12.284 ( 0.000 0.000 -0.000) 0.000 13.160 ( 0.000 -0.000 0.000) 0.000 13.189 ( 0.000 0.000 0.000) 0.000 13.189 ( 0.000 0.000 0.000) 0.000 13.228 ( 0.000 0.000 0.000) 0.000 13.597 ( 0.000 0.000 -0.000) 0.000 13.614 ( 0.000 0.000 -0.000) 0.000 13.614 ( 0.000 0.000 -0.000) 0.000 13.650 ( 0.000 0.000 0.000) 0.000 13.669 ( 0.000 0.000 0.000) 0.000 13.825 ( 0.000 -0.000 0.000) 0.000 13.825 ( 0.000 -0.000 0.000) 0.000 13.946 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 24.973 0.000 0.000) 24.973 0.606 ( 27.077 0.000 0.000) 27.077 0.944 ( 40.180 0.000 0.000) 40.180 1.243 ( 5.769 0.000 0.000) 5.769 1.286 ( 9.840 0.000 0.000) 9.840 1.356 ( 10.092 0.000 0.000) 10.092 1.365 ( 8.111 0.000 0.000) 8.111 1.771 ( 4.436 0.000 0.000) 4.436 1.782 ( 6.309 0.000 0.000) 6.309 2.071 ( -0.450 0.000 0.000) 0.450 2.108 ( 0.545 0.000 0.000) 0.545 2.137 ( -2.283 0.000 0.000) 2.283 2.229 ( 2.786 0.000 0.000) 2.786 2.270 ( 0.719 0.000 0.000) 0.719 2.307 ( 1.893 0.000 0.000) 1.893 2.399 ( 0.005 0.000 0.000) 0.005 2.436 ( 0.835 0.000 0.000) 0.835 2.555 ( 2.036 0.000 0.000) 2.036 2.572 ( -0.295 0.000 0.000) 0.295 2.601 ( 1.946 0.000 0.000) 1.946 2.676 ( 0.081 0.000 0.000) 0.081 2.823 ( 4.742 0.000 0.000) 4.742 2.885 ( 10.698 0.000 0.000) 10.698 3.127 ( 6.617 0.000 0.000) 6.617 3.480 ( -1.004 0.000 0.000) 1.004 3.484 ( 2.118 0.000 0.000) 2.118 3.759 ( 5.823 0.000 0.000) 5.823 4.085 ( 2.206 0.000 0.000) 2.206 5.305 ( 0.873 0.000 0.000) 0.873 5.524 ( -0.405 0.000 0.000) 0.405 5.650 ( 1.496 0.000 0.000) 1.496 5.677 ( -1.825 0.000 0.000) 1.825 6.146 ( 3.236 0.000 0.000) 3.236 6.276 ( 2.503 0.000 0.000) 2.503 6.406 ( 2.429 0.000 0.000) 2.429 6.419 ( 0.277 0.000 0.000) 0.277 7.351 ( 2.256 0.000 0.000) 2.256 7.479 ( 1.342 0.000 0.000) 1.342 7.550 ( 0.904 0.000 0.000) 0.904 7.607 ( 2.285 0.000 0.000) 2.285 8.669 ( -10.336 0.000 0.000) 10.336 8.706 ( -10.996 0.000 0.000) 10.996 8.833 ( -2.925 0.000 0.000) 2.925 8.971 ( -2.551 0.000 0.000) 2.551 9.048 ( -4.984 0.000 0.000) 4.984 9.103 ( -0.735 0.000 0.000) 0.735 9.125 ( -5.741 0.000 0.000) 5.741 9.127 ( -0.807 0.000 0.000) 0.807 9.251 ( 2.860 0.000 0.000) 2.860 9.260 ( 2.158 0.000 0.000) 2.158 9.347 ( 8.036 0.000 0.000) 8.036 9.436 ( 3.792 0.000 0.000) 3.792 9.721 ( -1.230 0.000 0.000) 1.230 9.772 ( 0.967 0.000 0.000) 0.967 9.790 ( 0.195 0.000 0.000) 0.195 9.847 ( 0.517 0.000 0.000) 0.517 12.242 ( 0.020 0.000 0.000) 0.020 12.252 ( -0.170 0.000 0.000) 0.170 12.260 ( 0.445 0.000 0.000) 0.445 12.285 ( 0.164 0.000 0.000) 0.164 13.101 ( -5.897 0.000 0.000) 5.897 13.106 ( -7.119 0.000 0.000) 7.119 13.165 ( -2.825 0.000 0.000) 2.825 13.180 ( -3.665 0.000 0.000) 3.665 13.609 ( 1.081 0.000 0.000) 1.081 13.627 ( 1.192 0.000 0.000) 1.192 13.631 ( 1.551 0.000 0.000) 1.551 13.665 ( 1.294 0.000 0.000) 1.294 13.696 ( 1.902 0.000 0.000) 1.902 13.828 ( -0.951 0.000 0.000) 0.951 13.850 ( 1.997 0.000 0.000) 1.997 13.950 ( 0.301 0.000 0.000) 0.301 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 21.169 0.000 0.000) 21.169 1.123 ( 21.257 0.000 0.000) 21.257 1.351 ( 5.262 0.000 0.000) 5.262 1.398 ( 6.593 0.000 0.000) 6.593 1.487 ( 9.451 0.000 0.000) 9.451 1.596 ( 12.025 0.000 0.000) 12.025 1.800 ( 9.410 0.000 0.000) 9.410 1.907 ( 22.445 0.000 0.000) 22.445 1.943 ( 7.916 0.000 0.000) 7.916 2.050 ( -3.196 0.000 0.000) 3.196 2.088 ( 0.317 0.000 0.000) 0.317 2.200 ( 5.037 0.000 0.000) 5.037 2.249 ( 1.523 0.000 0.000) 1.523 2.342 ( 3.689 0.000 0.000) 3.689 2.350 ( 2.820 0.000 0.000) 2.820 2.399 ( 0.892 0.000 0.000) 0.892 2.453 ( 0.664 0.000 0.000) 0.664 2.569 ( 0.337 0.000 0.000) 0.337 2.600 ( 2.011 0.000 0.000) 2.011 2.659 ( 3.881 0.000 0.000) 3.881 2.687 ( 1.171 0.000 0.000) 1.171 2.922 ( 3.339 0.000 0.000) 3.339 3.169 ( 14.716 0.000 0.000) 14.716 3.337 ( 12.440 0.000 0.000) 12.440 3.462 ( -0.325 0.000 0.000) 0.325 3.551 ( 4.082 0.000 0.000) 4.082 3.942 ( 11.789 0.000 0.000) 11.789 4.177 ( 7.177 0.000 0.000) 7.177 5.307 ( -1.212 0.000 0.000) 1.212 5.476 ( -4.623 0.000 0.000) 4.623 5.615 ( -3.869 0.000 0.000) 3.869 5.656 ( -1.510 0.000 0.000) 1.510 6.253 ( 7.082 0.000 0.000) 7.082 6.378 ( 7.763 0.000 0.000) 7.763 6.465 ( 4.148 0.000 0.000) 4.148 6.527 ( 8.527 0.000 0.000) 8.527 7.398 ( 1.696 0.000 0.000) 1.696 7.517 ( 2.182 0.000 0.000) 2.182 7.564 ( -0.468 0.000 0.000) 0.468 7.647 ( 0.888 0.000 0.000) 0.888 8.441 ( -9.711 0.000 0.000) 9.711 8.479 ( -9.278 0.000 0.000) 9.278 8.752 ( -4.632 0.000 0.000) 4.632 8.891 ( -4.470 0.000 0.000) 4.470 8.926 ( -6.250 0.000 0.000) 6.250 8.973 ( -8.369 0.000 0.000) 8.369 9.080 ( -1.498 0.000 0.000) 1.498 9.107 ( -1.305 0.000 0.000) 1.305 9.285 ( 0.134 0.000 0.000) 0.134 9.289 ( 0.420 0.000 0.000) 0.420 9.505 ( 6.662 0.000 0.000) 6.662 9.527 ( 4.685 0.000 0.000) 4.685 9.698 ( -0.662 0.000 0.000) 0.662 9.791 ( -0.108 0.000 0.000) 0.108 9.793 ( 0.805 0.000 0.000) 0.805 9.860 ( 0.512 0.000 0.000) 0.512 12.243 ( 0.064 0.000 0.000) 0.064 12.248 ( -0.219 0.000 0.000) 0.219 12.278 ( 1.306 0.000 0.000) 1.306 12.294 ( 0.786 0.000 0.000) 0.786 12.921 ( -9.790 0.000 0.000) 9.790 12.929 ( -9.622 0.000 0.000) 9.622 13.091 ( -3.931 0.000 0.000) 3.931 13.096 ( -4.071 0.000 0.000) 4.071 13.640 ( 1.794 0.000 0.000) 1.794 13.657 ( 1.428 0.000 0.000) 1.428 13.677 ( 2.699 0.000 0.000) 2.699 13.701 ( 2.119 0.000 0.000) 2.119 13.729 ( 1.083 0.000 0.000) 1.083 13.802 ( -1.326 0.000 0.000) 1.326 13.890 ( 1.458 0.000 0.000) 1.458 13.953 ( -0.227 0.000 0.000) 0.227 ======================= Grid point 3 (4/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 10.296 0.000 0.000) 10.296 1.485 ( 13.802 0.000 0.000) 13.802 1.500 ( 4.387 0.000 0.000) 4.387 1.514 ( 10.012 0.000 0.000) 10.012 1.629 ( 3.722 0.000 0.000) 3.722 1.810 ( 7.136 0.000 0.000) 7.136 1.821 ( -1.355 0.000 0.000) 1.355 2.002 ( 0.102 0.000 0.000) 0.102 2.061 ( -2.236 0.000 0.000) 2.236 2.108 ( 7.290 0.000 0.000) 7.290 2.252 ( 1.477 0.000 0.000) 1.477 2.288 ( 3.065 0.000 0.000) 3.065 2.288 ( 3.213 0.000 0.000) 3.213 2.373 ( 0.971 0.000 0.000) 0.971 2.440 ( 5.140 0.000 0.000) 5.140 2.461 ( 0.275 0.000 0.000) 0.275 2.485 ( 2.718 0.000 0.000) 2.718 2.611 ( 3.048 0.000 0.000) 3.048 2.652 ( 3.348 0.000 0.000) 3.348 2.757 ( 4.992 0.000 0.000) 4.992 2.763 ( 7.458 0.000 0.000) 7.458 2.940 ( -1.631 0.000 0.000) 1.631 3.449 ( 10.618 0.000 0.000) 10.618 3.493 ( 3.820 0.000 0.000) 3.820 3.569 ( 8.235 0.000 0.000) 8.235 3.651 ( 5.153 0.000 0.000) 5.153 4.279 ( 20.043 0.000 0.000) 20.043 4.401 ( 13.793 0.000 0.000) 13.793 5.238 ( -5.713 0.000 0.000) 5.713 5.330 ( -9.008 0.000 0.000) 9.008 5.525 ( -4.322 0.000 0.000) 4.322 5.580 ( -5.393 0.000 0.000) 5.393 6.440 ( 9.992 0.000 0.000) 9.992 6.577 ( 5.670 0.000 0.000) 5.670 6.603 ( 13.121 0.000 0.000) 13.121 6.735 ( 10.759 0.000 0.000) 10.759 7.387 ( -4.071 0.000 0.000) 4.071 7.485 ( -7.647 0.000 0.000) 7.647 7.564 ( 2.099 0.000 0.000) 2.099 7.633 ( -1.618 0.000 0.000) 1.618 8.313 ( -1.780 0.000 0.000) 1.780 8.363 ( -1.109 0.000 0.000) 1.109 8.636 ( -6.471 0.000 0.000) 6.471 8.775 ( -9.238 0.000 0.000) 9.238 8.800 ( -3.848 0.000 0.000) 3.848 8.811 ( -5.016 0.000 0.000) 5.016 9.045 ( -1.630 0.000 0.000) 1.630 9.071 ( -2.022 0.000 0.000) 2.022 9.267 ( -1.425 0.000 0.000) 1.425 9.277 ( -1.385 0.000 0.000) 1.385 9.624 ( 4.629 0.000 0.000) 4.629 9.627 ( 4.536 0.000 0.000) 4.536 9.704 ( 1.334 0.000 0.000) 1.334 9.785 ( -0.536 0.000 0.000) 0.536 9.798 ( -0.414 0.000 0.000) 0.414 9.859 ( -0.818 0.000 0.000) 0.818 12.244 ( -0.062 0.000 0.000) 0.062 12.244 ( -0.028 0.000 0.000) 0.028 12.319 ( 2.718 0.000 0.000) 2.718 12.326 ( 2.452 0.000 0.000) 2.452 12.713 ( -9.509 0.000 0.000) 9.509 12.721 ( -9.646 0.000 0.000) 9.646 13.012 ( -3.239 0.000 0.000) 3.239 13.016 ( -3.330 0.000 0.000) 3.330 13.676 ( 1.438 0.000 0.000) 1.438 13.683 ( 0.989 0.000 0.000) 0.989 13.741 ( 3.275 0.000 0.000) 3.275 13.742 ( 0.267 0.000 0.000) 0.267 13.754 ( 2.789 0.000 0.000) 2.789 13.777 ( -0.847 0.000 0.000) 0.847 13.902 ( -0.418 0.000 0.000) 0.418 13.936 ( -1.404 0.000 0.000) 1.404 ======================= Grid point 4 (5/30) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 5.067 0.000 0.000) 5.067 1.573 ( 1.213 0.000 0.000) 1.213 1.657 ( 4.479 0.000 0.000) 4.479 1.681 ( 2.311 0.000 0.000) 2.311 1.711 ( 4.465 0.000 0.000) 4.465 1.761 ( -3.883 0.000 0.000) 3.883 1.890 ( 3.291 0.000 0.000) 3.291 1.993 ( -4.563 0.000 0.000) 4.563 2.075 ( 5.955 0.000 0.000) 5.955 2.195 ( -4.761 0.000 0.000) 4.761 2.256 ( 5.600 0.000 0.000) 5.600 2.315 ( -0.488 0.000 0.000) 0.488 2.347 ( 2.738 0.000 0.000) 2.738 2.387 ( -0.187 0.000 0.000) 0.187 2.454 ( -0.284 0.000 0.000) 0.284 2.474 ( -2.145 0.000 0.000) 2.145 2.556 ( 4.837 0.000 0.000) 4.837 2.625 ( -1.462 0.000 0.000) 1.462 2.743 ( 5.128 0.000 0.000) 5.128 2.853 ( -1.213 0.000 0.000) 1.213 2.853 ( 0.994 0.000 0.000) 0.994 2.891 ( 0.138 0.000 0.000) 0.138 3.590 ( 3.266 0.000 0.000) 3.266 3.592 ( 3.100 0.000 0.000) 3.100 3.699 ( 4.649 0.000 0.000) 4.649 3.737 ( 1.726 0.000 0.000) 1.726 4.725 ( 18.174 0.000 0.000) 18.174 4.729 ( 18.607 0.000 0.000) 18.607 5.042 ( -12.867 0.000 0.000) 12.867 5.097 ( -13.815 0.000 0.000) 13.815 5.454 ( -1.832 0.000 0.000) 1.832 5.470 ( -3.622 0.000 0.000) 3.622 6.623 ( 5.984 0.000 0.000) 5.984 6.665 ( 1.790 0.000 0.000) 1.790 6.905 ( 14.797 0.000 0.000) 14.797 6.979 ( 12.607 0.000 0.000) 12.607 7.201 ( -12.572 0.000 0.000) 12.572 7.257 ( -12.972 0.000 0.000) 12.972 7.599 ( 1.134 0.000 0.000) 1.134 7.613 ( -0.379 0.000 0.000) 0.379 8.355 ( 4.914 0.000 0.000) 4.914 8.421 ( 5.768 0.000 0.000) 5.768 8.488 ( -7.139 0.000 0.000) 7.139 8.579 ( -8.814 0.000 0.000) 8.814 8.741 ( -1.512 0.000 0.000) 1.512 8.742 ( -1.640 0.000 0.000) 1.640 9.021 ( -0.421 0.000 0.000) 0.421 9.032 ( -1.375 0.000 0.000) 1.375 9.242 ( -0.626 0.000 0.000) 0.626 9.247 ( -1.072 0.000 0.000) 1.072 9.700 ( 2.440 0.000 0.000) 2.440 9.704 ( 2.325 0.000 0.000) 2.325 9.755 ( 3.221 0.000 0.000) 3.221 9.769 ( -0.730 0.000 0.000) 0.730 9.777 ( -1.363 0.000 0.000) 1.363 9.822 ( -2.639 0.000 0.000) 2.639 12.243 ( 0.013 0.000 0.000) 0.013 12.244 ( -0.045 0.000 0.000) 0.045 12.398 ( 4.943 0.000 0.000) 4.943 12.403 ( 4.960 0.000 0.000) 4.960 12.531 ( -7.586 0.000 0.000) 7.586 12.536 ( -7.632 0.000 0.000) 7.632 12.964 ( -1.206 0.000 0.000) 1.206 12.965 ( -1.333 0.000 0.000) 1.333 13.697 ( 0.470 0.000 0.000) 0.470 13.697 ( 0.358 0.000 0.000) 0.358 13.746 ( 0.190 0.000 0.000) 0.190 13.754 ( -0.616 0.000 0.000) 0.616 13.813 ( 3.249 0.000 0.000) 3.249 13.827 ( 3.399 0.000 0.000) 3.399 13.873 ( -2.247 0.000 0.000) 2.247 13.893 ( -2.692 0.000 0.000) 2.692 ======================= Grid point 10 (6/30) ======================= q-point: ( 0.11 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 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 15.667 15.667 0.000) 22.157 0.765 ( 16.281 16.281 0.000) 23.024 1.238 ( 11.266 11.266 0.000) 15.933 1.328 ( 5.605 5.605 0.000) 7.926 1.388 ( 4.940 4.940 0.000) 6.987 1.440 ( 6.125 6.125 0.000) 8.662 1.451 ( 21.263 21.263 0.000) 30.071 1.732 ( 0.808 0.808 0.000) 1.143 1.889 ( 4.788 4.788 0.000) 6.771 2.103 ( -1.035 -1.035 0.000) 1.463 2.119 ( 1.142 1.142 0.000) 1.615 2.135 ( 3.624 3.624 0.000) 5.124 2.262 ( 3.311 3.311 0.000) 4.682 2.273 ( -0.048 -0.048 0.000) 0.067 2.329 ( 2.011 2.011 0.000) 2.845 2.381 ( -1.011 -1.011 0.000) 1.430 2.469 ( 2.315 2.315 0.000) 3.274 2.560 ( 0.541 0.541 0.000) 0.765 2.567 ( -0.219 -0.219 0.000) 0.310 2.603 ( 0.583 0.583 0.000) 0.825 2.689 ( 0.913 0.913 0.000) 1.291 2.892 ( 5.546 5.546 0.000) 7.843 2.961 ( 6.411 6.411 0.000) 9.066 3.210 ( 8.338 8.338 0.000) 11.792 3.444 ( -1.151 -1.151 0.000) 1.628 3.533 ( 1.966 1.966 0.000) 2.780 3.809 ( 4.973 4.973 0.000) 7.033 4.102 ( 2.296 2.296 0.000) 3.248 5.315 ( 0.196 0.196 0.000) 0.277 5.520 ( -0.680 -0.680 0.000) 0.961 5.623 ( -3.288 -3.288 0.000) 4.650 5.657 ( 0.266 0.266 0.000) 0.377 6.225 ( 5.060 5.060 0.000) 7.156 6.283 ( 0.440 0.440 0.000) 0.622 6.384 ( 2.207 2.207 0.000) 3.121 6.486 ( 4.269 4.269 0.000) 6.037 7.380 ( 2.424 2.424 0.000) 3.428 7.496 ( 1.272 1.272 0.000) 1.799 7.568 ( 1.225 1.225 0.000) 1.733 7.622 ( 1.725 1.725 0.000) 2.440 8.573 ( -8.470 -8.470 0.000) 11.978 8.625 ( -8.086 -8.086 0.000) 11.435 8.741 ( -5.505 -5.505 0.000) 7.785 8.873 ( -6.117 -6.117 0.000) 8.651 9.055 ( -2.390 -2.390 0.000) 3.380 9.072 ( -1.245 -1.245 0.000) 1.760 9.076 ( -2.220 -2.220 0.000) 3.139 9.130 ( -2.953 -2.953 0.000) 4.176 9.307 ( 4.587 4.587 0.000) 6.487 9.362 ( 4.255 4.255 0.000) 6.018 9.371 ( 4.975 4.975 0.000) 7.036 9.478 ( 3.389 3.389 0.000) 4.793 9.729 ( -0.259 -0.259 0.000) 0.367 9.779 ( -0.081 -0.081 0.000) 0.114 9.786 ( 0.959 0.959 0.000) 1.356 9.840 ( -0.159 -0.159 0.000) 0.225 12.245 ( 0.225 0.225 0.000) 0.318 12.257 ( 0.303 0.303 0.000) 0.429 12.262 ( 0.400 0.400 0.000) 0.566 12.287 ( 0.293 0.293 0.000) 0.414 13.062 ( -4.218 -4.218 0.000) 5.965 13.077 ( -4.650 -4.650 0.000) 6.576 13.101 ( -3.646 -3.646 0.000) 5.156 13.125 ( -4.094 -4.094 0.000) 5.790 13.619 ( 0.990 0.990 0.000) 1.400 13.639 ( 1.000 1.000 0.000) 1.414 13.639 ( 1.002 1.002 0.000) 1.417 13.675 ( 0.947 0.947 0.000) 1.339 13.722 ( 1.873 1.873 0.000) 2.649 13.838 ( 0.490 0.490 0.000) 0.693 13.853 ( 0.508 0.508 0.000) 0.718 13.952 ( 0.056 0.056 0.000) 0.079 ======================= Grid point 11 (7/30) ======================= q-point: ( 0.22 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 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 17.965 5.538 0.000) 18.800 1.151 ( 18.409 4.839 0.000) 19.035 1.391 ( 5.487 4.013 0.000) 6.798 1.437 ( 5.546 3.399 0.000) 6.504 1.554 ( 8.341 2.379 0.000) 8.674 1.594 ( 9.532 2.414 0.000) 9.833 1.767 ( 2.969 -1.981 0.000) 3.569 1.913 ( 8.482 1.071 0.000) 8.549 1.971 ( 3.723 -1.632 0.000) 4.065 2.094 ( -2.755 4.199 0.000) 5.022 2.169 ( 12.311 10.697 0.000) 16.309 2.253 ( 2.005 3.008 0.000) 3.615 2.266 ( 4.008 -0.609 0.000) 4.054 2.353 ( -0.327 -0.014 0.000) 0.327 2.361 ( 4.535 2.323 0.000) 5.096 2.412 ( 5.274 3.251 0.000) 6.195 2.510 ( 1.122 3.532 0.000) 3.705 2.558 ( 0.692 0.130 0.000) 0.704 2.601 ( 2.304 -0.674 0.000) 2.400 2.631 ( 2.442 -0.975 0.000) 2.630 2.710 ( 1.271 1.497 0.000) 1.964 2.983 ( 2.052 4.700 0.000) 5.129 3.135 ( 9.341 -1.967 0.000) 9.546 3.413 ( -1.249 -3.197 0.000) 3.432 3.474 ( 14.613 10.759 0.000) 18.147 3.593 ( 4.257 3.144 0.000) 5.292 3.974 ( 10.987 3.227 0.000) 11.451 4.200 ( 7.290 2.488 0.000) 7.703 5.298 ( -2.014 -1.069 0.000) 2.280 5.464 ( -5.173 -1.309 0.000) 5.336 5.554 ( -3.374 -4.821 0.000) 5.885 5.638 ( -2.515 -1.843 0.000) 3.118 6.301 ( 4.497 2.746 0.000) 5.269 6.386 ( 8.380 2.553 0.000) 8.760 6.491 ( 6.997 3.687 0.000) 7.909 6.618 ( 8.155 6.834 0.000) 10.640 7.432 ( 1.889 2.984 0.000) 3.532 7.526 ( 1.365 0.643 0.000) 1.509 7.588 ( 0.191 2.151 0.000) 2.159 7.657 ( 0.836 0.872 0.000) 1.208 8.370 ( -9.041 -6.477 0.000) 11.121 8.428 ( -8.429 -4.692 0.000) 9.647 8.633 ( -5.115 -8.908 0.000) 10.273 8.754 ( -5.043 -8.149 0.000) 9.583 8.949 ( -6.447 0.204 0.000) 6.450 8.975 ( -7.169 0.415 0.000) 7.181 9.054 ( -1.254 -2.524 0.000) 2.819 9.082 ( -1.516 -3.051 0.000) 3.407 9.384 ( 2.216 7.290 0.000) 7.619 9.399 ( 1.275 7.973 0.000) 8.074 9.521 ( 6.493 1.504 0.000) 6.665 9.559 ( 4.177 2.813 0.000) 5.036 9.716 ( -0.470 1.396 0.000) 1.473 9.782 ( 0.384 -0.031 0.000) 0.385 9.808 ( 0.510 0.666 0.000) 0.839 9.847 ( 0.722 -1.002 0.000) 1.235 12.251 ( 0.360 0.791 0.000) 0.869 12.261 ( 0.176 1.204 0.000) 1.216 12.284 ( 1.590 0.560 0.000) 1.686 12.301 ( 1.098 0.713 0.000) 1.309 12.911 ( -8.934 -1.100 0.000) 9.002 12.920 ( -8.806 -0.811 0.000) 8.844 13.039 ( -3.066 -4.583 0.000) 5.514 13.048 ( -3.375 -4.268 0.000) 5.441 13.649 ( 1.696 0.803 0.000) 1.877 13.662 ( 1.242 0.659 0.000) 1.406 13.679 ( 2.493 0.327 0.000) 2.514 13.703 ( 1.721 0.389 0.000) 1.764 13.755 ( 1.114 1.830 0.000) 2.142 13.822 ( -1.329 1.598 0.000) 2.078 13.883 ( 1.363 -0.737 0.000) 1.549 13.949 ( -0.390 -0.331 0.000) 0.512 ======================= Grid point 12 (8/30) ======================= q-point: ( 0.33 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 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 10.079 2.269 0.000) 10.331 1.478 ( 11.216 -0.121 0.000) 11.217 1.531 ( 8.503 1.959 0.000) 8.726 1.554 ( 6.118 4.914 0.000) 7.848 1.694 ( 4.593 3.777 0.000) 5.947 1.757 ( 2.648 -0.652 0.000) 2.727 1.860 ( 7.597 -2.399 0.000) 7.966 1.945 ( -0.414 -3.364 0.000) 3.390 1.991 ( -3.383 -2.339 0.000) 4.113 2.080 ( 3.366 -0.561 0.000) 3.413 2.263 ( 0.948 1.815 0.000) 2.048 2.319 ( -0.214 -2.618 0.000) 2.627 2.347 ( 2.525 3.194 0.000) 4.072 2.366 ( 1.952 2.006 0.000) 2.799 2.467 ( 3.210 3.287 0.000) 4.595 2.510 ( -0.840 2.233 0.000) 2.386 2.538 ( 3.060 3.994 0.000) 5.031 2.608 ( 3.039 0.441 0.000) 3.070 2.680 ( 3.015 2.350 0.000) 3.823 2.714 ( 5.856 -2.478 0.000) 6.359 2.776 ( 6.567 0.935 0.000) 6.634 2.979 ( -2.245 2.553 0.000) 3.400 3.312 ( 6.784 -7.801 0.000) 10.338 3.401 ( 0.804 -7.065 0.000) 7.110 3.699 ( 7.001 6.494 0.000) 9.549 3.764 ( 9.703 9.991 0.000) 13.928 4.292 ( 18.953 1.202 0.000) 18.991 4.414 ( 12.750 1.277 0.000) 12.814 5.218 ( -5.967 -1.988 0.000) 6.289 5.307 ( -9.442 -2.159 0.000) 9.685 5.476 ( -3.788 -4.277 0.000) 5.713 5.549 ( -5.626 -2.888 0.000) 6.324 6.452 ( 8.973 0.878 0.000) 9.015 6.576 ( 8.077 2.456 0.000) 8.442 6.673 ( 10.838 4.468 0.000) 11.723 6.812 ( 9.826 6.534 0.000) 11.800 7.418 ( -4.650 2.617 0.000) 5.335 7.487 ( -7.003 0.244 0.000) 7.007 7.595 ( 1.541 2.484 0.000) 2.923 7.647 ( -1.019 1.217 0.000) 1.587 8.254 ( -1.323 -5.452 0.000) 5.610 8.333 ( 0.009 -2.763 0.000) 2.763 8.522 ( -5.402 -9.152 0.000) 10.627 8.666 ( -3.047 -7.756 0.000) 8.333 8.786 ( -9.018 0.840 0.000) 9.057 8.817 ( -7.027 0.212 0.000) 7.030 9.024 ( -1.371 -2.059 0.000) 2.474 9.047 ( -1.804 -2.377 0.000) 2.984 9.402 ( -0.191 9.873 0.000) 9.875 9.410 ( -0.237 9.791 0.000) 9.794 9.634 ( 4.214 1.140 0.000) 4.365 9.652 ( 4.376 2.059 0.000) 4.836 9.723 ( 1.284 1.697 0.000) 2.128 9.787 ( -0.083 0.300 0.000) 0.311 9.808 ( -0.393 0.800 0.000) 0.892 9.856 ( -0.263 -0.222 0.000) 0.344 12.258 ( 0.337 1.491 0.000) 1.528 12.265 ( 0.188 1.817 0.000) 1.827 12.331 ( 2.987 1.107 0.000) 3.186 12.340 ( 2.792 1.361 0.000) 3.106 12.719 ( -8.933 0.405 0.000) 8.942 12.728 ( -9.016 0.603 0.000) 9.036 12.976 ( -2.605 -3.241 0.000) 4.158 12.982 ( -2.738 -3.079 0.000) 4.121 13.683 ( 1.396 0.693 0.000) 1.559 13.687 ( 1.061 0.480 0.000) 1.165 13.737 ( 2.343 -0.001 0.000) 2.343 13.746 ( 2.469 0.161 0.000) 2.474 13.775 ( 1.247 1.521 0.000) 1.967 13.793 ( -1.257 1.377 0.000) 1.865 13.895 ( -0.346 -0.704 0.000) 0.785 13.931 ( -1.391 -0.452 0.000) 1.463 ======================= Grid point 13 (9/30) ======================= q-point: ( 0.44 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 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 4.727 1.438 0.000) 4.940 1.595 ( 0.737 1.351 0.000) 1.539 1.678 ( 5.699 2.754 0.000) 6.330 1.717 ( 5.566 0.432 0.000) 5.583 1.748 ( 0.976 4.349 0.000) 4.457 1.762 ( -1.679 0.641 0.000) 1.798 1.890 ( -1.680 -1.494 0.000) 2.248 1.917 ( -1.793 -4.817 0.000) 5.140 2.057 ( 5.972 -0.616 0.000) 6.003 2.125 ( -0.077 -2.621 0.000) 2.623 2.286 ( 1.136 0.319 0.000) 1.180 2.309 ( -0.851 -1.403 0.000) 1.641 2.379 ( 1.540 2.451 0.000) 2.895 2.395 ( 0.576 1.347 0.000) 1.465 2.485 ( -1.028 1.648 0.000) 1.942 2.488 ( -0.822 1.623 0.000) 1.819 2.590 ( 2.754 2.127 0.000) 3.480 2.634 ( -0.862 0.840 0.000) 1.204 2.749 ( 4.175 0.649 0.000) 4.225 2.797 ( 1.652 -2.671 0.000) 3.141 2.874 ( 1.143 -0.184 0.000) 1.158 2.909 ( -3.214 1.298 0.000) 3.466 3.415 ( 2.976 -10.527 0.000) 10.939 3.433 ( 1.083 -10.442 0.000) 10.498 3.841 ( 5.431 8.200 0.000) 9.836 3.885 ( 1.709 9.326 0.000) 9.481 4.715 ( 17.768 -0.953 0.000) 17.794 4.718 ( 17.051 -0.905 0.000) 17.075 5.021 ( -12.705 -1.915 0.000) 12.849 5.070 ( -13.515 -2.443 0.000) 13.734 5.415 ( -1.416 -3.548 0.000) 3.820 5.438 ( -3.732 -3.050 0.000) 4.820 6.628 ( 6.381 0.612 0.000) 6.410 6.681 ( 1.539 1.861 0.000) 2.415 6.943 ( 13.866 3.010 0.000) 14.189 7.028 ( 10.848 4.483 0.000) 11.738 7.227 ( -12.300 2.043 0.000) 12.468 7.273 ( -11.881 1.589 0.000) 11.987 7.627 ( 1.154 2.336 0.000) 2.605 7.639 ( -0.090 2.191 0.000) 2.193 8.295 ( 4.263 -5.796 0.000) 7.195 8.391 ( -1.146 -6.556 0.000) 6.656 8.429 ( 2.386 -1.773 0.000) 2.972 8.589 ( -9.097 0.780 0.000) 9.130 8.637 ( 0.400 -5.632 0.000) 5.646 8.691 ( -4.580 -2.225 0.000) 5.092 9.004 ( -0.348 -1.715 0.000) 1.750 9.013 ( -1.174 -1.831 0.000) 2.175 9.394 ( -0.231 11.154 0.000) 11.157 9.398 ( -0.604 11.143 0.000) 11.160 9.704 ( 2.514 0.750 0.000) 2.624 9.723 ( 1.576 1.413 0.000) 2.117 9.769 ( 2.748 1.273 0.000) 3.029 9.778 ( -0.351 0.926 0.000) 0.990 9.793 ( -0.805 1.396 0.000) 1.612 9.829 ( -2.177 0.739 0.000) 2.299 12.265 ( 0.238 2.044 0.000) 2.058 12.268 ( -0.010 2.158 0.000) 2.158 12.415 ( 5.021 1.468 0.000) 5.231 12.422 ( 5.034 1.738 0.000) 5.326 12.545 ( -7.326 1.262 0.000) 7.434 12.553 ( -7.332 1.518 0.000) 7.487 12.937 ( -0.960 -2.401 0.000) 2.586 12.939 ( -1.136 -2.346 0.000) 2.606 13.703 ( 0.509 0.603 0.000) 0.789 13.704 ( 0.424 0.650 0.000) 0.776 13.756 ( 0.356 0.837 0.000) 0.910 13.768 ( -0.836 1.169 0.000) 1.437 13.811 ( 3.088 -0.185 0.000) 3.094 13.828 ( 3.068 0.136 0.000) 3.071 13.868 ( -2.110 -0.479 0.000) 2.164 13.889 ( -2.557 -0.288 0.000) 2.573 ======================= Grid point 20 (10/30) ======================= q-point: ( 0.22 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 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 10.441 10.441 0.000) 14.765 1.314 ( 9.118 9.118 0.000) 12.895 1.476 ( 3.244 3.244 0.000) 4.587 1.541 ( 6.326 6.326 0.000) 8.946 1.621 ( 5.526 5.526 0.000) 7.815 1.677 ( 4.403 4.403 0.000) 6.227 1.761 ( 1.292 1.292 0.000) 1.828 1.925 ( 0.042 0.042 0.000) 0.059 1.936 ( -0.693 -0.693 0.000) 0.980 2.180 ( 0.601 0.601 0.000) 0.850 2.228 ( 0.159 0.159 0.000) 0.225 2.296 ( 1.212 1.212 0.000) 1.715 2.329 ( 3.137 3.137 0.000) 4.437 2.367 ( 0.971 0.971 0.000) 1.373 2.483 ( 3.899 3.899 0.000) 5.514 2.528 ( 8.633 8.633 0.000) 12.208 2.542 ( -0.163 -0.163 0.000) 0.231 2.585 ( 2.089 2.089 0.000) 2.954 2.610 ( 2.457 2.457 0.000) 3.475 2.658 ( 4.440 4.440 0.000) 6.279 2.735 ( 0.914 0.914 0.000) 1.293 3.068 ( 0.882 0.882 0.000) 1.247 3.105 ( 0.742 0.742 0.000) 1.050 3.324 ( -4.841 -4.841 0.000) 6.846 3.681 ( 5.724 5.724 0.000) 8.094 3.762 ( 15.021 15.021 0.000) 21.242 4.085 ( 7.567 7.567 0.000) 10.701 4.291 ( 6.182 6.182 0.000) 8.743 5.252 ( -3.363 -3.363 0.000) 4.756 5.408 ( -4.914 -4.914 0.000) 6.950 5.441 ( -5.025 -5.025 0.000) 7.106 5.574 ( -4.258 -4.258 0.000) 6.022 6.360 ( 4.266 4.266 0.000) 6.032 6.508 ( 7.824 7.824 0.000) 11.065 6.609 ( 7.055 7.055 0.000) 9.977 6.787 ( 8.838 8.838 0.000) 12.498 7.504 ( 2.973 2.973 0.000) 4.205 7.535 ( -0.089 -0.089 0.000) 0.126 7.636 ( 1.581 1.581 0.000) 2.236 7.669 ( -0.291 -0.291 0.000) 0.411 8.206 ( -7.571 -7.571 0.000) 10.707 8.304 ( -5.682 -5.682 0.000) 8.035 8.462 ( -6.653 -6.653 0.000) 9.408 8.611 ( -5.068 -5.068 0.000) 7.168 8.927 ( -3.131 -3.131 0.000) 4.428 8.974 ( -4.253 -4.253 0.000) 6.015 8.983 ( -2.408 -2.408 0.000) 3.405 8.990 ( -2.701 -2.701 0.000) 3.819 9.526 ( 5.423 5.423 0.000) 7.669 9.552 ( 4.730 4.730 0.000) 6.689 9.572 ( 4.346 4.346 0.000) 6.145 9.632 ( 3.661 3.661 0.000) 5.177 9.743 ( 1.087 1.087 0.000) 1.538 9.796 ( 0.904 0.904 0.000) 1.278 9.822 ( 0.476 0.476 0.000) 0.673 9.831 ( 0.181 0.181 0.000) 0.257 12.275 ( 1.359 1.359 0.000) 1.921 12.295 ( 1.608 1.608 0.000) 2.275 12.303 ( 1.695 1.695 0.000) 2.397 12.327 ( 1.835 1.835 0.000) 2.595 12.856 ( -4.735 -4.735 0.000) 6.696 12.883 ( -4.208 -4.208 0.000) 5.951 12.927 ( -4.067 -4.067 0.000) 5.752 12.951 ( -3.707 -3.707 0.000) 5.242 13.674 ( 1.503 1.503 0.000) 2.125 13.685 ( 1.150 1.150 0.000) 1.626 13.696 ( 1.619 1.619 0.000) 2.289 13.719 ( 1.108 1.108 0.000) 1.567 13.789 ( 1.154 1.154 0.000) 1.632 13.851 ( 0.012 0.012 0.000) 0.017 13.865 ( -0.033 -0.033 0.000) 0.046 13.939 ( -0.674 -0.674 0.000) 0.953 ======================= Grid point 21 (11/30) ======================= q-point: ( 0.33 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 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 7.167 3.939 0.000) 8.178 1.507 ( 8.748 2.759 0.000) 9.173 1.543 ( 3.898 -1.168 0.000) 4.069 1.689 ( 7.222 6.909 0.000) 9.995 1.736 ( 2.567 -0.262 0.000) 2.580 1.780 ( 5.290 -0.811 0.000) 5.352 1.793 ( 1.755 2.608 0.000) 3.143 1.918 ( -0.503 0.341 0.000) 0.608 1.952 ( 2.650 0.009 0.000) 2.650 2.152 ( -0.755 4.776 0.000) 4.836 2.259 ( 1.001 -1.867 0.000) 2.118 2.310 ( 0.244 1.348 0.000) 1.370 2.382 ( 1.787 1.194 0.000) 2.149 2.395 ( 1.357 1.290 0.000) 1.873 2.523 ( -0.398 0.277 0.000) 0.485 2.530 ( 0.953 0.341 0.000) 1.012 2.594 ( -0.206 1.477 0.000) 1.492 2.637 ( 2.404 1.633 0.000) 2.906 2.671 ( 3.519 -0.738 0.000) 3.596 2.738 ( 0.088 0.755 0.000) 0.760 2.829 ( 5.961 4.558 0.000) 7.504 3.013 ( -4.146 0.141 0.000) 4.148 3.158 ( 2.343 -6.595 0.000) 6.999 3.232 ( -3.094 -8.507 0.000) 9.052 3.842 ( 9.105 7.851 0.000) 12.022 4.020 ( 7.710 13.635 0.000) 15.664 4.327 ( 15.703 1.864 0.000) 15.813 4.459 ( 9.778 3.151 0.000) 10.273 5.152 ( -6.397 -4.318 0.000) 7.718 5.242 ( -9.988 -3.883 0.000) 10.716 5.359 ( -3.342 -6.661 0.000) 7.452 5.462 ( -6.072 -5.175 0.000) 7.978 6.494 ( 7.965 3.550 0.000) 8.720 6.675 ( 6.726 6.410 0.000) 9.291 6.780 ( 9.463 5.434 0.000) 10.912 6.975 ( 8.692 8.283 0.000) 12.007 7.467 ( -6.562 0.761 0.000) 6.606 7.506 ( -5.616 2.129 0.000) 6.006 7.639 ( 0.717 0.597 0.000) 0.932 7.667 ( 0.487 0.018 0.000) 0.487 8.115 ( -0.501 -5.972 0.000) 5.993 8.251 ( 0.501 -4.148 0.000) 4.179 8.355 ( -2.819 -5.126 0.000) 5.850 8.545 ( -1.064 -3.362 0.000) 3.527 8.801 ( -8.383 0.311 0.000) 8.389 8.825 ( -7.253 0.064 0.000) 7.253 8.955 ( -0.863 -4.410 0.000) 4.493 8.970 ( -0.883 -4.697 0.000) 4.779 9.603 ( 1.995 8.351 0.000) 8.586 9.610 ( 1.877 8.277 0.000) 8.487 9.672 ( 3.749 2.486 0.000) 4.499 9.708 ( 3.593 3.117 0.000) 4.757 9.768 ( 1.398 2.237 0.000) 2.638 9.803 ( 0.111 1.411 0.000) 1.415 9.829 ( 0.378 1.046 0.000) 1.113 9.853 ( 0.893 0.151 0.000) 0.906 12.304 ( 1.292 2.659 0.000) 2.957 12.319 ( 0.883 3.193 0.000) 3.313 12.363 ( 3.615 1.794 0.000) 4.036 12.382 ( 3.432 2.537 0.000) 4.268 12.723 ( -7.065 -0.245 0.000) 7.069 12.743 ( -7.383 0.677 0.000) 7.414 12.886 ( -1.203 -5.082 0.000) 5.222 12.899 ( -1.703 -4.342 0.000) 4.664 13.706 ( 1.225 1.298 0.000) 1.785 13.706 ( 1.007 1.321 0.000) 1.661 13.742 ( 2.267 0.601 0.000) 2.346 13.752 ( 2.155 0.426 0.000) 2.197 13.805 ( 0.664 1.188 0.000) 1.361 13.825 ( -1.494 1.408 0.000) 2.053 13.874 ( -0.106 -1.182 0.000) 1.187 13.919 ( -1.277 -0.676 0.000) 1.445 ======================= Grid point 22 (12/30) ======================= q-point: ( 0.44 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 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 4.463 1.187 0.000) 4.618 1.631 ( 2.105 0.331 0.000) 2.131 1.635 ( 3.430 -2.837 0.000) 4.451 1.697 ( -3.871 -6.235 0.000) 7.339 1.815 ( 3.912 5.023 0.000) 6.367 1.837 ( 1.610 4.096 0.000) 4.401 1.870 ( 2.458 2.824 0.000) 3.743 1.902 ( -1.151 1.810 0.000) 2.145 2.049 ( 5.439 0.492 0.000) 5.461 2.134 ( -2.095 2.100 0.000) 2.966 2.280 ( 1.325 0.117 0.000) 1.330 2.306 ( -0.752 0.217 0.000) 0.782 2.406 ( 0.450 0.433 0.000) 0.624 2.409 ( 0.181 0.478 0.000) 0.511 2.512 ( 0.147 0.772 0.000) 0.786 2.536 ( -1.501 2.398 0.000) 2.829 2.600 ( 2.258 -1.184 0.000) 2.550 2.655 ( -1.727 0.499 0.000) 1.798 2.748 ( 3.165 -1.388 0.000) 3.456 2.764 ( 2.765 -0.219 0.000) 2.774 2.864 ( -0.785 -0.566 0.000) 0.967 2.913 ( -4.777 -1.347 0.000) 4.964 3.194 ( 1.084 -9.872 0.000) 9.932 3.205 ( -0.170 -10.699 0.000) 10.701 4.021 ( 6.664 9.102 0.000) 11.281 4.095 ( -0.138 10.552 0.000) 10.552 4.685 ( 16.368 -1.791 0.000) 16.466 4.701 ( 13.179 -0.430 0.000) 13.186 4.965 ( -11.533 -3.369 0.000) 12.015 5.002 ( -12.742 -3.681 0.000) 13.263 5.311 ( -0.721 -6.242 0.000) 6.284 5.345 ( -4.109 -5.596 0.000) 6.942 6.662 ( 6.997 2.874 0.000) 7.564 6.747 ( -0.364 4.322 0.000) 4.337 7.012 ( 12.001 3.208 0.000) 12.422 7.149 ( 7.986 6.446 0.000) 10.263 7.266 ( -11.459 1.369 0.000) 11.541 7.330 ( -9.157 3.620 0.000) 9.847 7.666 ( 1.106 0.078 0.000) 1.109 7.677 ( 0.133 0.209 0.000) 0.248 8.153 ( 3.101 -5.324 0.000) 6.162 8.223 ( -3.175 -5.823 0.000) 6.632 8.416 ( 7.523 -0.422 0.000) 7.535 8.569 ( 3.258 -1.007 0.000) 3.410 8.605 ( -9.504 0.449 0.000) 9.515 8.678 ( -6.458 0.339 0.000) 6.467 8.944 ( -0.119 -3.980 0.000) 3.982 8.951 ( -0.731 -4.006 0.000) 4.072 9.625 ( 0.514 9.867 0.000) 9.880 9.630 ( 0.143 9.937 0.000) 9.938 9.734 ( 2.290 2.071 0.000) 3.087 9.761 ( 0.427 2.180 0.000) 2.221 9.804 ( 1.852 1.859 0.000) 2.624 9.809 ( 0.675 1.978 0.000) 2.090 9.832 ( -0.014 2.100 0.000) 2.100 9.852 ( -1.068 1.324 0.000) 1.701 12.326 ( 0.708 3.584 0.000) 3.653 12.331 ( 0.199 3.753 0.000) 3.758 12.455 ( 5.092 2.160 0.000) 5.531 12.471 ( 5.047 2.748 0.000) 5.746 12.578 ( -6.479 1.611 0.000) 6.676 12.594 ( -6.517 2.186 0.000) 6.874 12.869 ( -0.345 -3.937 0.000) 3.952 12.873 ( -0.752 -3.749 0.000) 3.823 13.722 ( 0.533 1.146 0.000) 1.264 13.724 ( 0.381 1.197 0.000) 1.256 13.775 ( 0.928 0.833 0.000) 1.248 13.795 ( -1.098 1.219 0.000) 1.641 13.807 ( 2.577 -0.167 0.000) 2.582 13.835 ( 2.087 0.510 0.000) 2.149 13.855 ( -1.656 -0.707 0.000) 1.801 13.883 ( -2.121 -0.256 0.000) 2.136 ======================= Grid point 30 (13/30) ======================= q-point: ( 0.33 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 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( -1.313 -1.313 0.000) 1.857 1.555 ( 3.460 3.460 0.000) 4.893 1.572 ( 2.263 2.263 0.000) 3.200 1.696 ( -0.629 -0.629 0.000) 0.890 1.799 ( 3.447 3.447 0.000) 4.874 1.855 ( 5.237 5.237 0.000) 7.406 1.882 ( 5.418 5.418 0.000) 7.662 1.942 ( 1.021 1.021 0.000) 1.443 1.983 ( 2.820 2.820 0.000) 3.987 2.198 ( -0.993 -0.993 0.000) 1.404 2.261 ( 2.228 2.228 0.000) 3.150 2.325 ( -0.101 -0.101 0.000) 0.142 2.411 ( 1.326 1.326 0.000) 1.875 2.426 ( 0.909 0.909 0.000) 1.285 2.515 ( -0.404 -0.404 0.000) 0.572 2.519 ( -0.003 -0.003 0.000) 0.004 2.631 ( 0.697 0.697 0.000) 0.986 2.649 ( -0.637 -0.637 0.000) 0.901 2.669 ( 1.579 1.579 0.000) 2.233 2.726 ( -1.078 -1.078 0.000) 1.524 2.905 ( 1.273 1.273 0.000) 1.800 2.958 ( -5.528 -5.528 0.000) 7.818 3.056 ( -2.711 -2.711 0.000) 3.834 3.068 ( -6.051 -6.051 0.000) 8.557 4.035 ( 9.966 9.966 0.000) 14.094 4.310 ( 10.176 10.176 0.000) 14.391 4.372 ( 5.334 5.334 0.000) 7.544 4.551 ( 5.716 5.716 0.000) 8.083 5.039 ( -6.314 -6.314 0.000) 8.929 5.136 ( -7.092 -7.092 0.000) 10.029 5.215 ( -5.552 -5.552 0.000) 7.852 5.336 ( -6.592 -6.592 0.000) 9.323 6.603 ( 6.587 6.587 0.000) 9.316 6.825 ( 6.570 6.570 0.000) 9.291 6.889 ( 5.247 5.247 0.000) 7.420 7.143 ( 7.373 7.373 0.000) 10.427 7.429 ( -4.790 -4.790 0.000) 6.774 7.545 ( -1.589 -1.589 0.000) 2.247 7.579 ( -3.251 -3.251 0.000) 4.598 7.644 ( -1.583 -1.583 0.000) 2.239 8.070 ( 1.776 1.776 0.000) 2.512 8.230 ( 1.705 1.705 0.000) 2.412 8.293 ( -0.423 -0.423 0.000) 0.598 8.520 ( 0.834 0.834 0.000) 1.180 8.765 ( -5.575 -5.575 0.000) 7.884 8.802 ( -2.728 -2.728 0.000) 3.858 8.860 ( -3.425 -3.425 0.000) 4.844 8.879 ( -2.542 -2.542 0.000) 3.594 9.731 ( 3.175 3.175 0.000) 4.490 9.736 ( 4.173 4.173 0.000) 5.902 9.746 ( 4.144 4.144 0.000) 5.861 9.776 ( 3.130 3.130 0.000) 4.426 9.806 ( 1.495 1.495 0.000) 2.114 9.839 ( 0.952 0.952 0.000) 1.346 9.850 ( 1.521 1.521 0.000) 2.150 9.867 ( 0.984 0.984 0.000) 1.391 12.363 ( 2.722 2.722 0.000) 3.849 12.394 ( 2.989 2.989 0.000) 4.228 12.404 ( 2.825 2.825 0.000) 3.995 12.446 ( 3.549 3.549 0.000) 5.019 12.693 ( -2.979 -2.979 0.000) 4.213 12.739 ( -2.566 -2.566 0.000) 3.628 12.786 ( -2.617 -2.617 0.000) 3.702 12.821 ( -2.569 -2.569 0.000) 3.633 13.732 ( 1.004 1.004 0.000) 1.420 13.736 ( 1.245 1.245 0.000) 1.760 13.766 ( 1.530 1.530 0.000) 2.164 13.767 ( 1.117 1.117 0.000) 1.580 13.823 ( 0.565 0.565 0.000) 0.799 13.840 ( -0.493 -0.493 0.000) 0.697 13.853 ( -0.365 -0.365 0.000) 0.516 13.903 ( -0.887 -0.887 0.000) 1.254 ======================= Grid point 31 (14/30) ======================= q-point: ( 0.44 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 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 1.091 -4.917 0.000) 5.037 1.542 ( -2.353 -5.858 0.000) 6.313 1.653 ( 3.984 3.239 0.000) 5.134 1.704 ( -0.457 3.094 0.000) 3.128 1.868 ( 3.065 2.009 0.000) 3.665 1.917 ( -1.199 2.928 0.000) 3.164 1.961 ( 3.121 3.863 0.000) 4.966 1.978 ( 1.711 4.311 0.000) 4.638 2.072 ( 5.198 1.168 0.000) 5.327 2.164 ( -2.641 0.485 0.000) 2.685 2.284 ( 0.134 -0.412 0.000) 0.434 2.302 ( -1.646 -0.747 0.000) 1.808 2.423 ( 0.267 1.796 0.000) 1.816 2.430 ( -0.178 1.619 0.000) 1.629 2.522 ( 1.756 0.180 0.000) 1.765 2.565 ( 3.189 -1.261 0.000) 3.429 2.579 ( -2.871 1.587 0.000) 3.281 2.644 ( -3.290 -1.174 0.000) 3.493 2.709 ( 3.616 -3.960 0.000) 5.363 2.748 ( 2.395 0.353 0.000) 2.420 2.831 ( -4.426 -5.372 0.000) 6.961 2.863 ( -4.357 -0.653 0.000) 4.405 3.009 ( -0.283 -7.322 0.000) 7.327 3.019 ( -1.101 -6.383 0.000) 6.478 4.226 ( 7.299 10.080 0.000) 12.446 4.328 ( -2.508 11.329 0.000) 11.603 4.640 ( 13.278 -2.493 0.000) 13.510 4.710 ( 9.440 1.504 0.000) 9.559 4.878 ( -9.236 -4.815 0.000) 10.416 4.936 ( -10.936 -2.234 0.000) 11.162 5.157 ( -0.237 -8.119 0.000) 8.122 5.206 ( -4.848 -7.365 0.000) 8.817 6.753 ( 6.942 5.605 0.000) 8.922 6.862 ( -2.569 6.573 0.000) 7.057 7.059 ( 9.858 0.623 0.000) 9.878 7.266 ( -6.950 -0.117 0.000) 6.951 7.285 ( 3.326 4.310 0.000) 5.444 7.409 ( -6.639 3.556 0.000) 7.531 7.595 ( 1.281 -5.983 0.000) 6.119 7.619 ( -0.978 -4.766 0.000) 4.866 8.142 ( 3.904 3.809 0.000) 5.454 8.212 ( -2.574 4.364 0.000) 5.067 8.401 ( 8.525 -1.177 0.000) 8.606 8.574 ( 3.382 1.107 0.000) 3.559 8.597 ( -8.379 -1.544 0.000) 8.520 8.690 ( -6.207 0.797 0.000) 6.258 8.839 ( 0.246 -5.760 0.000) 5.765 8.851 ( -0.796 -5.122 0.000) 5.183 9.786 ( 1.514 3.119 0.000) 3.467 9.787 ( 1.128 4.788 0.000) 4.919 9.799 ( 1.394 5.613 0.000) 5.784 9.817 ( 0.183 3.233 0.000) 3.238 9.841 ( 1.762 1.666 0.000) 2.425 9.852 ( 0.501 1.799 0.000) 1.868 9.874 ( 0.524 1.770 0.000) 1.846 9.881 ( 0.068 1.276 0.000) 1.278 12.409 ( 1.434 4.061 0.000) 4.306 12.420 ( 0.321 4.542 0.000) 4.554 12.497 ( 4.923 1.650 0.000) 5.192 12.532 ( 4.589 2.911 0.000) 5.434 12.604 ( -4.946 0.615 0.000) 4.984 12.638 ( -5.311 1.880 0.000) 5.634 12.778 ( 0.354 -4.464 0.000) 4.478 12.789 ( -0.776 -3.936 0.000) 4.012 13.747 ( 0.485 1.121 0.000) 1.222 13.751 ( 0.206 1.170 0.000) 1.187 13.791 ( 1.150 0.759 0.000) 1.378 13.806 ( 1.882 0.107 0.000) 1.885 13.814 ( -1.122 0.580 0.000) 1.263 13.835 ( -0.524 -0.656 0.000) 0.839 13.852 ( 0.752 0.558 0.000) 0.937 13.879 ( -1.369 -0.148 0.000) 1.377 ======================= Grid point 40 (15/30) ======================= q-point: ( 0.44 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 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 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( -1.252 -1.252 0.000) 1.770 1.450 ( -2.670 -2.670 0.000) 3.776 1.724 ( 2.997 2.997 0.000) 4.238 1.752 ( 0.723 0.723 0.000) 1.022 1.919 ( 2.877 2.877 0.000) 4.068 1.970 ( 0.436 0.436 0.000) 0.617 1.987 ( 0.311 0.311 0.000) 0.440 2.022 ( -0.650 -0.650 0.000) 0.919 2.122 ( 3.774 3.774 0.000) 5.337 2.174 ( 0.170 0.170 0.000) 0.241 2.253 ( -1.612 -1.612 0.000) 2.279 2.269 ( -2.064 -2.064 0.000) 2.919 2.469 ( 2.138 2.138 0.000) 3.024 2.484 ( 2.392 2.392 0.000) 3.382 2.518 ( 0.546 0.546 0.000) 0.773 2.565 ( 0.890 0.890 0.000) 1.259 2.592 ( -3.256 -3.256 0.000) 4.604 2.600 ( -1.334 -1.334 0.000) 1.887 2.642 ( -0.103 -0.103 0.000) 0.146 2.694 ( -4.867 -4.867 0.000) 6.882 2.789 ( 2.476 2.476 0.000) 3.501 2.850 ( -1.963 -1.963 0.000) 2.777 2.900 ( -1.915 -1.915 0.000) 2.709 2.924 ( -2.966 -2.966 0.000) 4.194 4.422 ( 7.785 7.785 0.000) 11.009 4.519 ( 1.714 1.714 0.000) 2.424 4.614 ( 4.257 4.257 0.000) 6.020 4.762 ( -6.413 -6.413 0.000) 9.070 4.778 ( 5.154 5.154 0.000) 7.288 4.896 ( -3.395 -3.395 0.000) 4.801 5.004 ( -3.711 -3.711 0.000) 5.248 5.054 ( -6.229 -6.229 0.000) 8.809 6.889 ( 6.850 6.850 0.000) 9.687 7.011 ( 0.862 0.862 0.000) 1.219 7.025 ( 2.583 2.583 0.000) 3.654 7.181 ( -6.635 -6.635 0.000) 9.384 7.386 ( 4.201 4.201 0.000) 5.941 7.468 ( -1.174 -1.174 0.000) 1.661 7.482 ( -0.833 -0.833 0.000) 1.177 7.532 ( -3.037 -3.037 0.000) 4.295 8.255 ( 5.746 5.746 0.000) 8.126 8.342 ( 2.299 2.299 0.000) 3.252 8.368 ( 2.344 2.344 0.000) 3.315 8.514 ( -6.157 -6.157 0.000) 8.708 8.622 ( 3.226 3.226 0.000) 4.562 8.710 ( -1.383 -1.383 0.000) 1.955 8.719 ( -2.642 -2.642 0.000) 3.737 8.760 ( -3.131 -3.131 0.000) 4.428 9.837 ( 1.751 1.751 0.000) 2.476 9.848 ( 1.248 1.248 0.000) 1.764 9.859 ( 0.931 0.931 0.000) 1.317 9.874 ( 0.158 0.158 0.000) 0.223 9.878 ( 1.889 1.889 0.000) 2.671 9.886 ( 1.607 1.607 0.000) 2.272 9.898 ( 0.385 0.385 0.000) 0.544 9.901 ( 0.596 0.596 0.000) 0.843 12.484 ( 2.724 2.724 0.000) 3.852 12.509 ( 1.698 1.698 0.000) 2.402 12.523 ( 2.520 2.520 0.000) 3.564 12.591 ( -2.135 -2.135 0.000) 3.019 12.595 ( 3.235 3.235 0.000) 4.575 12.661 ( -1.138 -1.138 0.000) 1.610 12.696 ( -1.660 -1.660 0.000) 2.347 12.719 ( -2.421 -2.421 0.000) 3.423 13.764 ( 0.477 0.477 0.000) 0.674 13.767 ( 0.284 0.284 0.000) 0.402 13.807 ( 0.641 0.641 0.000) 0.907 13.814 ( 0.634 0.634 0.000) 0.897 13.818 ( -0.384 -0.384 0.000) 0.543 13.824 ( -0.275 -0.275 0.000) 0.389 13.863 ( 0.503 0.503 0.000) 0.712 13.873 ( -0.434 -0.434 0.000) 0.613 ======================= Grid point 81 (16/30) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( -0.000 -0.000 25.748) 25.748 0.454 ( 0.000 0.000 25.661) 25.661 0.815 ( -0.000 0.000 17.499) 17.499 0.853 ( -0.000 -0.000 -22.555) 22.555 0.908 ( 0.000 0.000 9.408) 9.408 1.477 ( 0.000 0.000 12.954) 12.954 1.493 ( 0.000 0.000 12.464) 12.464 1.631 ( 0.000 0.000 -32.949) 32.949 1.649 ( 0.000 0.000 -7.084) 7.084 1.664 ( 0.000 0.000 -14.432) 14.432 2.179 ( 0.000 0.000 2.339) 2.339 2.182 ( 0.000 0.000 0.469) 0.469 2.185 ( -0.000 0.000 0.594) 0.594 2.226 ( 0.000 0.000 -2.888) 2.888 2.333 ( -0.000 -0.000 3.378) 3.378 2.380 ( 0.000 0.000 -2.006) 2.006 2.443 ( 0.000 -0.000 0.175) 0.175 2.475 ( -0.000 0.000 -5.330) 5.330 2.536 ( 0.000 0.000 0.619) 0.619 2.551 ( -0.000 0.000 -1.232) 1.232 2.629 ( 0.000 0.000 1.984) 1.984 2.662 ( -0.000 -0.000 -1.566) 1.566 3.118 ( 0.000 0.000 6.855) 6.855 3.273 ( 0.000 0.000 -10.817) 10.817 3.306 ( 0.000 0.000 30.309) 30.309 3.639 ( 0.000 0.000 -8.164) 8.164 3.640 ( 0.000 0.000 10.479) 10.479 3.887 ( -0.000 0.000 -17.839) 17.839 5.352 ( 0.000 0.000 5.787) 5.787 5.448 ( 0.000 0.000 -5.109) 5.109 5.582 ( 0.000 0.000 3.084) 3.084 5.625 ( 0.000 0.000 -1.857) 1.857 6.154 ( 0.000 0.000 4.869) 4.869 6.264 ( 0.000 0.000 -7.580) 7.580 6.502 ( 0.000 0.000 5.358) 5.358 6.571 ( -0.000 0.000 -2.793) 2.793 7.344 ( 0.000 0.000 2.409) 2.409 7.398 ( -0.000 -0.000 -3.760) 3.760 7.523 ( 0.000 0.000 2.996) 2.996 7.563 ( 0.000 0.000 -1.628) 1.628 8.804 ( 0.000 0.000 0.779) 0.779 8.825 ( -0.000 -0.000 -1.847) 1.847 8.921 ( -0.000 0.000 3.238) 3.238 8.966 ( -0.000 0.000 -1.864) 1.864 9.107 ( 0.000 0.000 1.071) 1.071 9.141 ( 0.000 0.000 -2.870) 2.870 9.168 ( -0.000 -0.000 1.040) 1.040 9.190 ( -0.000 0.000 -1.578) 1.578 9.206 ( 0.000 0.000 0.392) 0.392 9.208 ( 0.000 0.000 0.058) 0.058 9.299 ( 0.000 0.000 4.488) 4.488 9.366 ( 0.000 0.000 -3.140) 3.140 9.749 ( 0.000 -0.000 1.225) 1.225 9.770 ( 0.000 0.000 0.914) 0.914 9.772 ( 0.000 0.000 -1.282) 1.282 9.784 ( 0.000 0.000 -0.617) 0.617 12.243 ( -0.000 -0.000 0.105) 0.105 12.246 ( -0.000 -0.000 -0.330) 0.330 12.267 ( 0.000 0.000 0.780) 0.780 12.278 ( 0.000 0.000 -0.561) 0.561 13.163 ( 0.000 0.000 0.363) 0.363 13.173 ( 0.000 0.000 -0.767) 0.767 13.208 ( 0.000 0.000 1.150) 1.150 13.225 ( -0.000 0.000 -0.745) 0.745 13.599 ( 0.000 0.000 0.205) 0.205 13.604 ( 0.000 0.000 -0.448) 0.448 13.627 ( 0.000 0.000 0.805) 0.805 13.640 ( 0.000 0.000 -0.776) 0.776 13.695 ( 0.000 0.000 2.601) 2.601 13.752 ( 0.000 -0.000 -3.998) 3.998 13.896 ( 0.000 0.000 3.768) 3.768 13.947 ( 0.000 -0.000 -2.153) 2.153 ======================= Grid point 82 (17/30) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 16.810 0.000 14.220) 22.018 0.737 ( 21.030 0.000 13.749) 25.126 0.960 ( 8.542 0.000 -18.981) 20.814 1.016 ( 14.085 0.000 -14.608) 20.292 1.302 ( 30.494 0.000 26.908) 40.668 1.546 ( 4.876 0.000 12.105) 13.050 1.568 ( 7.247 0.000 11.180) 13.323 1.713 ( 5.244 0.000 -6.808) 8.594 1.727 ( 6.189 0.000 -6.445) 8.935 1.818 ( 14.584 0.000 -26.081) 29.882 2.136 ( -2.904 0.000 0.815) 3.016 2.140 ( -1.831 0.000 0.286) 1.853 2.229 ( 2.274 0.000 0.229) 2.285 2.245 ( 1.570 0.000 -1.617) 2.254 2.344 ( 0.653 0.000 2.765) 2.841 2.383 ( 0.112 0.000 -1.768) 1.772 2.445 ( 0.954 0.000 1.167) 1.507 2.508 ( 3.486 0.000 -8.241) 8.948 2.555 ( 1.451 0.000 0.116) 1.455 2.563 ( 1.354 0.000 -1.108) 1.750 2.635 ( 0.772 0.000 2.020) 2.162 2.671 ( 1.050 0.000 -1.994) 2.254 3.156 ( 3.496 0.000 7.340) 8.130 3.305 ( 2.394 0.000 -9.366) 9.667 3.364 ( 5.116 0.000 23.764) 24.308 3.592 ( -1.361 0.000 0.169) 1.371 3.758 ( 7.492 0.000 2.431) 7.877 3.934 ( 4.656 0.000 -14.946) 15.654 5.363 ( 0.427 0.000 5.882) 5.898 5.472 ( -0.057 0.000 -6.030) 6.031 5.634 ( 2.242 0.000 0.399) 2.277 5.656 ( 1.516 0.000 -1.483) 2.121 6.192 ( 3.286 0.000 5.026) 6.005 6.299 ( 2.281 0.000 -6.895) 7.263 6.395 ( -3.216 0.000 7.383) 8.053 6.461 ( -2.347 0.000 -0.245) 2.360 7.375 ( 2.272 0.000 2.734) 3.555 7.436 ( 1.858 0.000 -4.029) 4.437 7.563 ( 2.217 0.000 1.564) 2.713 7.592 ( 2.361 0.000 -1.511) 2.803 8.673 ( -10.328 0.000 0.629) 10.347 8.691 ( -10.521 0.000 -1.333) 10.605 8.869 ( -3.273 0.000 3.620) 4.881 8.935 ( -2.972 0.000 -3.599) 4.668 9.072 ( -4.700 0.000 1.816) 5.039 9.100 ( -3.620 0.000 -1.550) 3.938 9.129 ( -2.548 0.000 1.902) 3.180 9.143 ( -3.259 0.000 0.321) 3.275 9.244 ( 3.224 0.000 -0.265) 3.235 9.250 ( 3.357 0.000 -0.878) 3.470 9.377 ( 6.056 0.000 2.719) 6.638 9.419 ( 4.343 0.000 -1.931) 4.753 9.734 ( -1.071 0.000 1.312) 1.694 9.759 ( -0.331 0.000 -1.381) 1.420 9.799 ( 1.397 0.000 0.993) 1.715 9.824 ( 1.726 0.000 -1.825) 2.512 12.243 ( 0.036 0.000 0.130) 0.134 12.247 ( 0.019 0.000 -0.346) 0.346 12.269 ( 0.265 0.000 0.704) 0.752 12.280 ( 0.190 0.000 -0.537) 0.569 13.102 ( -6.104 0.000 0.156) 6.106 13.105 ( -6.727 0.000 -0.158) 6.728 13.168 ( -2.991 0.000 0.393) 3.016 13.176 ( -3.561 0.000 -0.444) 3.588 13.611 ( 1.131 0.000 0.278) 1.165 13.618 ( 1.236 0.000 -0.535) 1.347 13.643 ( 1.461 0.000 0.841) 1.686 13.657 ( 1.423 0.000 -0.724) 1.597 13.717 ( 1.582 0.000 2.270) 2.767 13.768 ( 0.996 0.000 -3.690) 3.822 13.902 ( 0.394 0.000 3.057) 3.082 13.941 ( -0.020 0.000 -1.398) 1.398 ======================= Grid point 83 (18/30) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 18.700 0.000 2.846) 18.915 1.144 ( 13.748 0.000 -5.732) 14.895 1.204 ( 16.527 0.000 1.468) 16.592 1.333 ( 14.081 0.000 -8.925) 16.671 1.616 ( 2.155 0.000 10.087) 10.315 1.703 ( 6.440 0.000 5.417) 8.415 1.787 ( 4.883 0.000 -0.493) 4.908 1.884 ( 8.005 0.000 -6.187) 10.117 1.980 ( 20.353 0.000 7.449) 21.673 2.063 ( 1.831 0.000 -1.130) 2.152 2.082 ( 0.739 0.000 2.028) 2.158 2.162 ( 7.013 0.000 -4.423) 8.291 2.277 ( 2.811 0.000 2.566) 3.806 2.320 ( 3.705 0.000 -2.118) 4.268 2.367 ( 2.051 0.000 1.372) 2.467 2.390 ( 1.379 0.000 -1.051) 1.734 2.486 ( 3.433 0.000 4.546) 5.697 2.576 ( 1.691 0.000 0.330) 1.723 2.595 ( 1.988 0.000 -1.093) 2.268 2.634 ( 4.493 0.000 -6.647) 8.023 2.675 ( 3.497 0.000 0.991) 3.635 2.735 ( 6.939 0.000 -8.785) 11.195 3.263 ( 6.877 0.000 5.885) 9.052 3.372 ( 3.937 0.000 -6.640) 7.719 3.489 ( 5.920 0.000 11.302) 12.759 3.585 ( 1.045 0.000 0.157) 1.057 3.969 ( 12.945 0.000 4.092) 13.576 4.091 ( 10.372 0.000 -8.584) 13.464 5.347 ( -2.266 0.000 4.299) 4.859 5.430 ( -3.997 0.000 -4.697) 6.167 5.631 ( -2.708 0.000 1.435) 3.064 5.651 ( -2.010 0.000 -0.767) 2.151 6.288 ( 6.291 0.000 3.793) 7.346 6.357 ( 5.407 0.000 -3.272) 6.320 6.474 ( 7.074 0.000 2.041) 7.362 6.514 ( 7.367 0.000 -1.791) 7.582 7.420 ( 1.609 0.000 2.482) 2.958 7.474 ( 1.482 0.000 -3.503) 3.803 7.598 ( 0.602 0.000 2.456) 2.528 7.633 ( 0.906 0.000 -1.579) 1.820 8.448 ( -9.551 0.000 0.783) 9.583 8.466 ( -9.335 0.000 -1.237) 9.417 8.786 ( -4.667 0.000 3.522) 5.847 8.853 ( -4.649 0.000 -3.795) 6.002 8.942 ( -6.759 0.000 1.526) 6.929 8.966 ( -7.707 0.000 -1.010) 7.773 9.091 ( -1.719 0.000 0.995) 1.986 9.104 ( -1.597 0.000 -0.420) 1.651 9.284 ( 0.429 0.000 0.073) 0.435 9.288 ( 0.354 0.000 -0.242) 0.429 9.511 ( 6.086 0.000 0.628) 6.118 9.522 ( 5.099 0.000 -0.548) 5.128 9.714 ( -0.535 0.000 1.791) 1.869 9.752 ( -0.194 0.000 -2.483) 2.491 9.825 ( 0.795 0.000 1.684) 1.862 9.849 ( 0.739 0.000 -1.148) 1.366 12.244 ( 0.035 0.000 0.104) 0.110 12.246 ( -0.090 0.000 -0.161) 0.185 12.282 ( 1.124 0.000 0.436) 1.206 12.290 ( 0.882 0.000 -0.395) 0.966 12.923 ( -9.763 0.000 0.231) 9.765 12.927 ( -9.676 0.000 -0.200) 9.678 13.092 ( -3.943 0.000 0.142) 3.946 13.095 ( -4.025 0.000 -0.169) 4.029 13.643 ( 1.782 0.000 0.337) 1.814 13.651 ( 1.683 0.000 -0.512) 1.759 13.684 ( 2.420 0.000 0.700) 2.519 13.696 ( 2.216 0.000 -0.563) 2.286 13.743 ( 0.729 0.000 1.539) 1.703 13.777 ( -0.225 0.000 -2.233) 2.244 13.913 ( 0.508 0.000 1.979) 2.043 13.942 ( -0.105 0.000 -1.231) 1.236 ======================= Grid point 84 (19/30) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 11.761 0.000 0.509) 11.772 1.414 ( 12.601 0.000 -4.302) 13.315 1.510 ( 10.534 0.000 2.206) 10.762 1.552 ( 6.732 0.000 -1.533) 6.905 1.658 ( 2.161 0.000 5.172) 5.605 1.754 ( 0.013 0.000 -4.941) 4.941 1.902 ( 4.554 0.000 6.817) 8.198 2.011 ( 1.603 0.000 -2.571) 3.030 2.028 ( 0.435 0.000 -0.936) 1.032 2.066 ( 2.981 0.000 -3.125) 4.318 2.263 ( 3.009 0.000 0.795) 3.112 2.281 ( 2.268 0.000 -1.033) 2.492 2.314 ( 0.993 0.000 3.163) 3.315 2.365 ( 1.137 0.000 -2.050) 2.344 2.434 ( 3.115 0.000 0.475) 3.151 2.445 ( 3.851 0.000 -0.431) 3.875 2.562 ( 0.863 0.000 5.055) 5.128 2.618 ( 0.906 0.000 -1.141) 1.457 2.654 ( 4.327 0.000 2.422) 4.959 2.720 ( 4.247 0.000 -3.510) 5.510 2.799 ( 8.020 0.000 3.521) 8.759 2.884 ( 3.772 0.000 -5.595) 6.748 3.451 ( 9.656 0.000 0.858) 9.694 3.477 ( 6.252 0.000 -1.759) 6.495 3.602 ( 5.109 0.000 2.937) 5.893 3.641 ( 3.991 0.000 -1.357) 4.216 4.309 ( 18.918 0.000 3.216) 19.189 4.370 ( 15.736 0.000 -3.313) 16.081 5.259 ( -6.419 0.000 2.240) 6.798 5.304 ( -7.967 0.000 -2.628) 8.389 5.543 ( -4.886 0.000 1.707) 5.175 5.569 ( -5.337 0.000 -1.199) 5.470 6.463 ( 9.501 0.000 2.540) 9.835 6.519 ( 8.567 0.000 -3.863) 9.398 6.660 ( 10.654 0.000 3.723) 11.286 6.714 ( 10.692 0.000 -2.432) 10.965 7.407 ( -4.328 0.000 2.194) 4.853 7.453 ( -5.453 0.000 -2.896) 6.175 7.590 ( -0.113 0.000 2.118) 2.121 7.621 ( -1.306 0.000 -1.371) 1.893 8.323 ( -1.626 0.000 1.146) 1.989 8.347 ( -1.310 0.000 -1.549) 2.029 8.668 ( -6.627 0.000 3.373) 7.435 8.732 ( -7.307 0.000 -3.750) 8.213 8.811 ( -5.053 0.000 0.540) 5.082 8.815 ( -5.438 0.000 0.141) 5.439 9.052 ( -1.812 0.000 0.753) 1.962 9.065 ( -1.994 0.000 -0.614) 2.087 9.269 ( -1.400 0.000 0.272) 1.426 9.274 ( -1.382 0.000 -0.278) 1.410 9.625 ( 4.645 0.000 0.083) 4.646 9.627 ( 4.642 0.000 -0.062) 4.642 9.717 ( 0.860 0.000 1.523) 1.749 9.751 ( 0.045 0.000 -2.298) 2.299 9.827 ( -0.674 0.000 1.726) 1.853 9.850 ( -0.774 0.000 -0.978) 1.247 12.244 ( -0.051 0.000 -0.000) 0.051 12.244 ( -0.035 0.000 -0.001) 0.035 12.321 ( 2.652 0.000 0.165) 2.657 12.324 ( 2.519 0.000 -0.168) 2.524 12.715 ( -9.547 0.000 0.204) 9.549 12.719 ( -9.616 0.000 -0.197) 9.618 13.013 ( -3.259 0.000 0.097) 3.260 13.015 ( -3.305 0.000 -0.101) 3.306 13.678 ( 1.368 0.000 0.193) 1.381 13.682 ( 1.152 0.000 -0.164) 1.164 13.744 ( 2.992 0.000 0.283) 3.006 13.746 ( 0.931 0.000 0.244) 0.963 13.755 ( 1.941 0.000 0.187) 1.950 13.766 ( -0.287 0.000 -0.957) 0.999 13.912 ( -0.774 0.000 1.012) 1.274 13.929 ( -1.238 0.000 -0.795) 1.472 ======================= Grid point 85 (20/30) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 4.221 0.000 1.473) 4.471 1.565 ( 2.063 0.000 -0.959) 2.275 1.659 ( 3.466 0.000 0.567) 3.512 1.679 ( 2.421 0.000 -1.261) 2.730 1.708 ( 3.982 0.000 1.293) 4.187 1.743 ( 0.733 0.000 -1.996) 2.126 1.919 ( -0.725 0.000 3.074) 3.159 1.971 ( -3.932 0.000 -2.499) 4.659 2.105 ( 5.937 0.000 3.435) 6.859 2.176 ( 2.922 0.000 -3.743) 4.749 2.251 ( -0.986 0.000 1.462) 1.764 2.292 ( -1.238 0.000 -2.448) 2.743 2.336 ( 0.932 0.000 0.269) 0.970 2.358 ( -1.222 0.000 -2.274) 2.582 2.493 ( 2.910 0.000 4.117) 5.042 2.542 ( 2.460 0.000 -0.042) 2.460 2.550 ( 0.111 0.000 3.403) 3.405 2.611 ( -1.677 0.000 -2.053) 2.651 2.736 ( 3.578 0.000 0.369) 3.597 2.780 ( 0.553 0.000 -4.248) 4.284 2.896 ( 0.704 0.000 1.407) 1.574 2.902 ( -0.040 0.000 0.655) 0.657 3.590 ( 3.004 0.000 0.039) 3.004 3.591 ( 3.034 0.000 -0.063) 3.035 3.709 ( 4.237 0.000 1.055) 4.366 3.728 ( 2.756 0.000 -0.982) 2.926 4.725 ( 18.084 0.000 0.010) 18.084 4.727 ( 18.156 0.000 -0.173) 18.157 5.056 ( -12.850 0.000 1.512) 12.938 5.084 ( -13.348 0.000 -1.418) 13.424 5.458 ( -2.344 0.000 0.457) 2.388 5.466 ( -3.233 0.000 -0.419) 3.260 6.632 ( 5.166 0.000 1.020) 5.266 6.653 ( 3.142 0.000 -1.224) 3.372 6.924 ( 13.825 0.000 1.997) 13.968 6.960 ( 12.746 0.000 -1.990) 12.900 7.217 ( -12.458 0.000 1.583) 12.558 7.245 ( -12.712 0.000 -1.409) 12.790 7.603 ( 0.713 0.000 0.361) 0.799 7.610 ( -0.041 0.000 -0.373) 0.375 8.366 ( 4.787 0.000 1.307) 4.962 8.396 ( 4.673 0.000 -2.035) 5.097 8.519 ( -6.589 0.000 2.695) 7.119 8.561 ( -7.951 0.000 -2.019) 8.203 8.742 ( -1.606 0.000 0.068) 1.607 8.742 ( -1.692 0.000 0.003) 1.692 9.024 ( -0.673 0.000 0.295) 0.735 9.029 ( -1.149 0.000 -0.273) 1.181 9.243 ( -0.742 0.000 0.133) 0.754 9.246 ( -0.965 0.000 -0.138) 0.975 9.702 ( 2.118 0.000 0.181) 2.126 9.704 ( 2.204 0.000 -0.034) 2.205 9.753 ( 2.635 0.000 -0.078) 2.636 9.756 ( 0.928 0.000 -0.552) 1.080 9.796 ( -2.107 0.000 1.287) 2.469 9.815 ( -2.526 0.000 -0.807) 2.652 12.243 ( -0.001 0.000 0.023) 0.023 12.244 ( -0.030 0.000 -0.023) 0.038 12.400 ( 4.945 0.000 0.128) 4.947 12.402 ( 4.953 0.000 -0.130) 4.955 12.532 ( -7.596 0.000 0.137) 7.597 12.535 ( -7.620 0.000 -0.135) 7.621 12.964 ( -1.238 0.000 0.037) 1.238 12.965 ( -1.301 0.000 -0.037) 1.302 13.698 ( 0.463 0.000 0.084) 0.471 13.698 ( 0.401 0.000 0.043) 0.404 13.746 ( -0.016 0.000 0.091) 0.093 13.750 ( -0.423 0.000 -0.339) 0.542 13.817 ( 3.290 0.000 0.375) 3.312 13.824 ( 3.365 0.000 -0.337) 3.382 13.879 ( -2.375 0.000 0.559) 2.440 13.888 ( -2.596 0.000 -0.476) 2.639 ======================= Grid point 91 (21/30) ======================= q-point: ( 0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 12.502 12.502 11.204) 20.932 0.845 ( 13.245 13.245 9.758) 21.120 1.073 ( 8.288 8.288 -14.767) 18.854 1.085 ( 7.961 7.961 -16.115) 19.658 1.533 ( 7.014 7.014 13.033) 16.379 1.615 ( 14.163 14.163 12.626) 23.676 1.648 ( 6.276 6.276 13.714) 16.336 1.695 ( 3.667 3.667 -2.501) 5.758 1.816 ( 4.472 4.472 -7.715) 9.976 1.973 ( 10.438 10.438 -16.525) 22.158 2.128 ( -0.011 -0.011 2.012) 2.013 2.148 ( 1.051 1.051 -0.181) 1.498 2.254 ( 2.715 2.715 -0.491) 3.870 2.259 ( 1.050 1.050 -1.015) 1.798 2.348 ( 0.806 0.806 1.655) 2.010 2.372 ( -0.546 -0.546 -1.046) 1.300 2.476 ( 2.577 2.577 1.269) 3.859 2.534 ( 1.732 1.732 -4.136) 4.807 2.560 ( 0.575 0.575 0.142) 0.825 2.593 ( 3.645 3.645 -6.942) 8.647 2.642 ( 0.732 0.732 2.546) 2.749 2.690 ( 1.847 1.847 -3.181) 4.116 3.177 ( 1.948 1.948 7.841) 8.311 3.319 ( 1.190 1.190 -8.804) 8.963 3.424 ( 5.206 5.206 18.677) 20.076 3.593 ( 0.021 0.021 0.219) 0.221 3.819 ( 5.973 5.973 3.158) 9.018 3.976 ( 4.358 4.358 -12.567) 13.997 5.363 ( -0.445 -0.445 5.056) 5.095 5.460 ( -1.188 -1.188 -5.720) 5.962 5.636 ( -0.603 -0.603 1.419) 1.655 5.657 ( -0.120 -0.120 -0.667) 0.688 6.248 ( 4.030 4.030 2.730) 6.320 6.295 ( -0.116 -0.116 -1.522) 1.531 6.404 ( 2.688 2.688 3.733) 5.328 6.467 ( 2.455 2.455 -2.552) 4.309 7.403 ( 2.238 2.238 2.549) 4.064 7.458 ( 1.645 1.645 -3.533) 4.230 7.585 ( 1.650 1.650 1.577) 2.816 7.611 ( 1.741 1.741 -1.243) 2.759 8.580 ( -8.312 -8.312 0.894) 11.788 8.604 ( -8.096 -8.096 -1.781) 11.587 8.780 ( -5.634 -5.634 3.830) 8.841 8.845 ( -5.884 -5.884 -3.163) 8.902 9.069 ( -2.893 -2.893 1.008) 4.214 9.075 ( -2.191 -2.191 0.012) 3.099 9.084 ( -1.757 -1.757 1.306) 2.807 9.114 ( -2.828 -2.828 -1.686) 4.340 9.314 ( 4.711 4.711 0.839) 6.715 9.333 ( 4.870 4.870 -1.446) 7.038 9.415 ( 3.977 3.977 2.998) 6.373 9.460 ( 3.504 3.504 -2.057) 5.365 9.739 ( -0.124 -0.124 1.100) 1.114 9.761 ( 0.062 0.062 -1.373) 1.376 9.802 ( 0.678 0.678 1.244) 1.570 9.826 ( 0.332 0.332 -1.398) 1.475 12.246 ( 0.256 0.256 0.167) 0.399 12.251 ( 0.304 0.304 -0.401) 0.588 12.272 ( 0.364 0.364 0.704) 0.872 12.283 ( 0.318 0.318 -0.499) 0.672 13.065 ( -4.236 -4.236 0.271) 5.997 13.071 ( -4.384 -4.384 -0.468) 6.218 13.109 ( -3.882 -3.882 0.736) 5.539 13.121 ( -4.068 -4.068 -0.563) 5.781 13.621 ( 0.992 0.992 0.256) 1.426 13.628 ( 0.993 0.993 -0.513) 1.495 13.654 ( 1.029 1.029 0.917) 1.720 13.668 ( 1.022 1.022 -0.699) 1.606 13.739 ( 1.599 1.599 1.908) 2.959 13.784 ( 1.084 1.084 -3.274) 3.615 13.903 ( 0.116 0.116 2.881) 2.885 13.940 ( -0.025 -0.025 -1.421) 1.421 ======================= Grid point 92 (22/30) ======================= q-point: ( 0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 15.540 7.061 3.564) 17.437 1.193 ( 16.228 4.254 2.438) 16.953 1.252 ( 10.825 5.881 -6.007) 13.706 1.347 ( 13.136 1.774 -8.966) 16.003 1.630 ( 3.637 1.345 7.227) 8.201 1.709 ( 2.483 0.674 1.307) 2.886 1.769 ( 5.906 -0.604 5.127) 7.845 1.897 ( 3.536 -0.728 -6.198) 7.173 1.977 ( 5.585 0.927 4.523) 7.247 2.054 ( -1.429 1.433 -3.752) 4.263 2.195 ( 6.237 6.080 1.835) 8.902 2.229 ( 3.636 2.549 -2.118) 4.920 2.304 ( 4.755 2.774 2.928) 6.235 2.336 ( 2.336 1.421 -1.172) 2.975 2.389 ( 4.759 3.277 2.298) 6.218 2.413 ( 5.261 3.676 -0.297) 6.425 2.539 ( 3.310 3.491 3.771) 6.113 2.562 ( 1.319 -0.065 0.470) 1.402 2.593 ( 2.569 -0.409 0.207) 2.609 2.661 ( 1.998 1.718 -0.273) 2.649 2.685 ( 3.218 1.395 -0.463) 3.538 2.797 ( 8.439 5.449 -12.432) 15.984 3.237 ( 3.770 -1.894 6.634) 7.862 3.347 ( 1.271 -2.246 -6.193) 6.709 3.563 ( 7.718 6.463 6.788) 12.141 3.615 ( 2.850 2.711 0.607) 3.980 4.009 ( 12.015 3.955 4.683) 13.488 4.126 ( 9.824 3.529 -7.523) 12.867 5.331 ( -2.784 -1.591 3.642) 4.852 5.407 ( -4.153 -2.126 -4.825) 6.712 5.593 ( -3.435 -3.168 2.846) 5.471 5.629 ( -2.912 -2.171 -1.250) 3.841 6.322 ( 4.737 2.273 2.209) 5.700 6.363 ( 6.318 1.880 -2.256) 6.967 6.525 ( 8.136 5.017 3.572) 10.204 6.588 ( 8.283 6.304 -3.216) 10.894 7.450 ( 1.720 2.586 2.007) 3.698 7.493 ( 1.358 1.624 -2.829) 3.534 7.614 ( 0.591 1.460 2.092) 2.618 7.645 ( 0.804 1.030 -1.377) 1.898 8.380 ( -8.854 -6.170 1.190) 10.857 8.408 ( -8.543 -5.374 -1.852) 10.261 8.669 ( -5.141 -8.446 3.524) 10.496 8.728 ( -5.120 -8.185 -2.907) 10.083 8.955 ( -6.687 0.253 0.717) 6.730 8.969 ( -7.051 0.281 -0.736) 7.095 9.062 ( -1.299 -2.717 0.808) 3.118 9.075 ( -1.406 -2.956 -0.699) 3.347 9.389 ( 2.013 7.475 0.442) 7.754 9.396 ( 1.533 7.801 -0.355) 7.958 9.531 ( 5.822 1.809 1.021) 6.181 9.550 ( 4.677 2.457 -1.023) 5.381 9.729 ( -0.378 1.247 1.478) 1.970 9.760 ( -0.053 0.721 -1.871) 2.006 9.823 ( 0.833 -0.085 1.139) 1.413 9.840 ( 0.852 -0.721 -0.789) 1.367 12.253 ( 0.369 0.856 0.210) 0.956 12.258 ( 0.317 1.035 -0.322) 1.129 12.289 ( 1.376 0.666 0.492) 1.606 12.297 ( 1.170 0.715 -0.390) 1.426 12.914 ( -8.904 -1.042 0.246) 8.968 12.918 ( -8.841 -0.896 -0.234) 8.889 13.041 ( -3.138 -4.490 0.233) 5.483 13.045 ( -3.295 -4.335 -0.243) 5.451 13.651 ( 1.680 0.765 0.261) 1.865 13.657 ( 1.557 0.682 -0.414) 1.750 13.687 ( 2.128 0.373 0.742) 2.284 13.698 ( 1.855 0.405 -0.530) 1.972 13.766 ( 0.771 1.660 1.243) 2.213 13.796 ( -0.124 1.424 -2.116) 2.554 13.909 ( 0.294 -0.428 2.090) 2.154 13.938 ( -0.265 -0.350 -1.265) 1.339 ======================= Grid point 93 (23/30) ======================= q-point: ( 0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 10.843 3.091 1.381) 11.359 1.458 ( 10.329 3.776 -4.159) 11.758 1.514 ( 10.697 0.468 3.264) 11.194 1.570 ( 7.473 1.613 -2.202) 7.956 1.700 ( 3.434 3.036 2.526) 5.234 1.748 ( 1.297 0.329 -1.939) 2.356 1.898 ( 4.630 -2.672 3.248) 6.255 1.936 ( -0.314 -3.879 -1.179) 4.066 1.999 ( -0.486 -0.781 1.845) 2.062 2.055 ( 4.078 -0.108 -3.257) 5.220 2.249 ( 0.433 0.553 -0.332) 0.777 2.271 ( 0.412 -0.765 -2.547) 2.691 2.367 ( 1.087 1.666 0.651) 2.093 2.374 ( 1.750 0.910 0.172) 1.980 2.487 ( 2.876 3.946 1.493) 5.106 2.503 ( 2.008 3.484 -0.491) 4.051 2.579 ( 0.679 1.442 3.046) 3.438 2.610 ( 2.027 0.065 -0.408) 2.068 2.671 ( 3.358 0.723 0.726) 3.511 2.707 ( 2.850 -0.446 -2.042) 3.534 2.819 ( 7.563 2.199 5.347) 9.519 2.924 ( 2.098 2.916 -5.784) 6.808 3.335 ( 5.043 -7.398 2.439) 9.280 3.379 ( 2.238 -7.084 -2.314) 7.781 3.715 ( 6.956 6.897 1.753) 9.951 3.748 ( 8.282 8.597 -1.733) 12.062 4.324 ( 17.567 1.470 3.369) 17.948 4.385 ( 14.445 1.462 -3.124) 14.851 5.236 ( -6.560 -2.167 2.023) 7.199 5.279 ( -8.096 -2.318 -2.665) 8.833 5.501 ( -4.799 -3.753 2.270) 6.501 5.535 ( -5.524 -3.126 -1.547) 6.533 6.474 ( 8.843 1.160 2.559) 9.279 6.531 ( 8.575 1.891 -3.749) 9.548 6.721 ( 10.269 5.141 4.134) 12.206 6.785 ( 9.936 6.114 -2.998) 12.046 7.433 ( -4.861 2.203 1.640) 5.583 7.466 ( -5.801 1.127 -2.003) 6.239 7.611 ( 0.319 1.890 1.591) 2.491 7.637 ( -0.721 1.368 -1.174) 1.942 8.268 ( -1.139 -5.084 1.667) 5.470 8.306 ( -0.598 -3.954 -2.486) 4.709 8.563 ( -4.813 -8.130 4.011) 10.264 8.632 ( -3.951 -7.533 -3.598) 9.236 8.797 ( -8.012 0.424 0.970) 8.081 8.811 ( -7.226 0.211 -0.631) 7.256 9.030 ( -1.512 -2.148 0.650) 2.706 9.042 ( -1.721 -2.302 -0.574) 2.931 9.404 ( -0.228 9.852 0.240) 9.857 9.408 ( -0.251 9.812 -0.226) 9.817 9.638 ( 4.303 1.352 0.483) 4.536 9.647 ( 4.391 1.808 -0.473) 4.772 9.734 ( 0.892 1.507 1.252) 2.153 9.761 ( 0.215 0.984 -1.880) 2.133 9.829 ( -0.352 0.229 1.433) 1.493 9.848 ( -0.289 -0.102 -0.820) 0.875 12.260 ( 0.311 1.560 0.175) 1.600 12.264 ( 0.238 1.722 -0.195) 1.749 12.334 ( 2.927 1.185 0.240) 3.167 12.338 ( 2.832 1.310 -0.224) 3.128 12.721 ( -8.956 0.451 0.236) 8.970 12.725 ( -8.997 0.550 -0.233) 9.017 12.978 ( -2.637 -3.198 0.138) 4.147 12.980 ( -2.704 -3.117 -0.139) 4.129 13.685 ( 1.341 0.646 0.123) 1.494 13.686 ( 1.183 0.544 -0.071) 1.304 13.740 ( 2.319 -0.022 0.356) 2.346 13.745 ( 2.482 0.053 -0.189) 2.489 13.776 ( 0.721 1.516 0.229) 1.694 13.785 ( -0.554 1.414 -0.705) 1.675 13.906 ( -0.746 -0.593 1.098) 1.454 13.924 ( -1.225 -0.484 -0.839) 1.562 ======================= Grid point 94 (24/30) ======================= q-point: ( 0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 4.153 1.751 1.866) 4.878 1.591 ( 1.882 2.111 -0.875) 2.960 1.671 ( 4.127 1.027 -0.069) 4.254 1.690 ( 2.799 0.614 -1.972) 3.479 1.760 ( 2.521 3.797 1.284) 4.735 1.775 ( 1.898 2.867 0.142) 3.441 1.890 ( -2.240 -3.132 0.409) 3.872 1.906 ( -2.161 -4.579 -1.147) 5.191 2.095 ( 5.766 -0.075 3.937) 6.982 2.141 ( 2.619 -1.335 0.442) 2.973 2.241 ( -0.798 -0.445 -3.052) 3.185 2.260 ( -1.419 -1.660 -3.713) 4.307 2.380 ( 0.500 2.241 0.367) 2.325 2.389 ( -0.085 1.726 -0.594) 1.827 2.519 ( 1.233 1.646 3.329) 3.913 2.540 ( 0.449 0.527 2.691) 2.779 2.584 ( 0.865 1.741 0.056) 1.945 2.618 ( -1.207 0.656 -2.060) 2.476 2.742 ( 3.405 0.608 0.088) 3.460 2.767 ( 1.759 -0.939 -2.480) 3.182 2.894 ( 0.318 -0.190 1.594) 1.637 2.911 ( -1.808 0.522 -0.229) 1.896 3.419 ( 2.461 -10.506 0.496) 10.802 3.429 ( 1.513 -10.462 -0.496) 10.582 3.853 ( 4.709 8.516 1.249) 9.811 3.875 ( 2.847 9.078 -1.146) 9.583 4.714 ( 17.351 -0.970 -0.018) 17.378 4.716 ( 16.840 -0.938 -0.175) 16.867 5.034 ( -12.616 -2.029 1.360) 12.850 5.059 ( -13.046 -2.293 -1.249) 13.305 5.421 ( -2.081 -3.439 0.607) 4.066 5.432 ( -3.232 -3.189 -0.596) 4.580 6.641 ( 5.496 0.951 1.366) 5.742 6.667 ( 3.155 1.582 -1.456) 3.818 6.962 ( 12.428 3.221 2.135) 13.015 7.004 ( 10.863 3.921 -2.394) 11.795 7.241 ( -11.754 2.124 1.419) 12.029 7.264 ( -11.681 1.855 -1.041) 11.873 7.630 ( 0.815 2.285 0.295) 2.444 7.636 ( 0.193 2.214 -0.333) 2.247 8.309 ( 3.805 -5.705 1.632) 7.048 8.348 ( 2.233 -5.534 -2.843) 6.610 8.481 ( -1.566 -2.616 4.000) 5.030 8.547 ( -4.922 -1.624 -3.660) 6.345 8.662 ( -3.021 -3.294 1.736) 4.795 8.684 ( -4.261 -2.426 -0.836) 4.974 9.006 ( -0.568 -1.751 0.249) 1.858 9.011 ( -0.981 -1.809 -0.241) 2.072 9.395 ( -0.325 11.147 0.109) 11.152 9.397 ( -0.511 11.141 -0.125) 11.153 9.709 ( 2.143 0.842 0.489) 2.354 9.718 ( 1.633 1.144 -0.514) 2.059 9.768 ( 2.071 1.354 0.068) 2.475 9.772 ( 1.422 1.413 -0.396) 2.043 9.806 ( -1.684 0.967 1.100) 2.232 9.823 ( -2.084 0.786 -0.744) 2.348 12.265 ( 0.178 2.072 0.073) 2.081 12.267 ( 0.055 2.128 -0.075) 2.130 12.417 ( 5.015 1.533 0.203) 5.248 12.420 ( 5.021 1.667 -0.208) 5.295 12.547 ( -7.320 1.330 0.209) 7.443 12.551 ( -7.324 1.458 -0.203) 7.470 12.938 ( -1.004 -2.387 0.052) 2.590 12.939 ( -1.092 -2.359 -0.052) 2.600 13.704 ( 0.511 0.617 0.106) 0.809 13.705 ( 0.461 0.642 0.023) 0.791 13.757 ( 0.091 0.860 0.152) 0.878 13.762 ( -0.478 1.006 -0.478) 1.212 13.816 ( 3.024 -0.041 0.488) 3.064 13.824 ( 3.042 0.100 -0.389) 3.068 13.874 ( -2.245 -0.417 0.616) 2.365 13.885 ( -2.464 -0.324 -0.518) 2.539 ======================= Grid point 101 (25/30) ======================= q-point: ( 0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 9.746 9.746 4.250) 14.423 1.338 ( 8.923 8.923 2.561) 12.876 1.413 ( 6.305 6.305 -5.369) 10.408 1.435 ( 8.192 8.192 -6.943) 13.507 1.673 ( 2.882 2.882 4.041) 5.739 1.727 ( 1.373 1.373 -1.657) 2.553 1.796 ( 2.790 2.790 6.892) 7.942 1.888 ( 0.357 0.357 -3.402) 3.439 1.983 ( -0.064 -0.064 4.423) 4.424 2.089 ( 0.588 0.588 -7.584) 7.629 2.240 ( 0.728 0.728 1.172) 1.560 2.270 ( 1.285 1.285 -2.172) 2.832 2.349 ( 1.778 1.778 1.184) 2.779 2.362 ( 1.304 1.304 -0.492) 1.909 2.497 ( 2.939 2.939 1.162) 4.315 2.516 ( 2.969 2.969 -0.930) 4.301 2.583 ( 1.732 1.732 0.069) 2.450 2.585 ( 3.126 3.126 -0.095) 4.421 2.627 ( 2.246 2.246 5.345) 6.218 2.703 ( 1.165 1.165 -2.555) 3.040 2.748 ( 6.684 6.684 8.209) 12.519 2.925 ( 5.268 5.268 -10.842) 13.155 3.197 ( -1.678 -1.678 5.566) 6.051 3.283 ( -3.569 -3.569 -4.280) 6.618 3.706 ( 6.317 6.317 2.435) 9.260 3.746 ( 10.480 10.480 -1.845) 14.935 4.140 ( 8.472 8.472 5.717) 13.275 4.242 ( 7.370 7.370 -5.294) 11.691 5.276 ( -3.772 -3.772 2.680) 5.970 5.338 ( -4.507 -4.507 -4.511) 7.809 5.507 ( -4.935 -4.935 3.996) 8.042 5.558 ( -4.528 -4.528 -1.970) 6.700 6.387 ( 4.747 4.747 3.054) 7.375 6.454 ( 6.167 6.167 -4.433) 9.784 6.672 ( 8.218 8.218 5.217) 12.739 6.753 ( 8.739 8.739 -3.826) 12.937 7.511 ( 2.396 2.396 0.754) 3.472 7.526 ( 0.941 0.941 -0.932) 1.625 7.645 ( 0.898 0.898 0.972) 1.599 7.662 ( 0.031 0.031 -0.794) 0.795 8.222 ( -7.261 -7.261 1.948) 10.452 8.268 ( -6.451 -6.451 -3.115) 9.640 8.510 ( -5.988 -5.988 4.449) 9.566 8.581 ( -5.342 -5.342 -3.347) 8.262 8.935 ( -3.236 -3.236 0.880) 4.660 8.955 ( -3.501 -3.501 -1.390) 5.142 8.991 ( -2.837 -2.837 0.409) 4.033 8.994 ( -2.845 -2.845 0.150) 4.026 9.531 ( 5.292 5.292 0.563) 7.505 9.542 ( 4.993 4.993 -0.765) 7.102 9.590 ( 4.025 4.025 1.587) 5.909 9.617 ( 3.727 3.727 -1.479) 5.474 9.755 ( 1.044 1.044 1.320) 1.981 9.780 ( 0.923 0.923 -1.438) 1.942 9.827 ( 0.465 0.465 0.360) 0.750 9.831 ( 0.300 0.300 -0.101) 0.436 12.278 ( 1.403 1.403 0.361) 2.016 12.286 ( 1.512 1.512 -0.627) 2.228 12.313 ( 1.766 1.766 0.685) 2.589 12.323 ( 1.820 1.820 -0.422) 2.608 12.862 ( -4.646 -4.646 0.605) 6.598 12.874 ( -4.405 -4.405 -0.800) 6.281 12.935 ( -3.911 -3.911 0.721) 5.578 12.946 ( -3.754 -3.754 -0.525) 5.335 13.675 ( 1.481 1.481 0.213) 2.106 13.680 ( 1.378 1.378 -0.348) 1.980 13.704 ( 1.361 1.361 0.705) 2.050 13.715 ( 1.184 1.184 -0.469) 1.739 13.796 ( 0.949 0.949 0.868) 1.598 13.819 ( 0.475 0.475 -1.879) 1.995 13.899 ( -0.386 -0.386 2.138) 2.207 13.928 ( -0.607 -0.607 -1.225) 1.495 ======================= Grid point 102 (26/30) ======================= q-point: ( 0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 7.168 4.208 2.144) 8.584 1.522 ( 6.628 1.329 -0.343) 6.768 1.538 ( 6.927 1.490 1.705) 7.287 1.611 ( 6.478 2.399 -5.591) 8.887 1.759 ( 4.893 2.994 1.103) 5.841 1.778 ( 3.427 1.903 -0.831) 4.007 1.842 ( 0.607 -0.424 4.316) 4.379 1.898 ( -0.137 0.276 -2.156) 2.178 1.999 ( 2.632 1.174 5.095) 5.854 2.104 ( 1.884 3.321 -5.948) 7.068 2.249 ( -0.192 -0.252 0.721) 0.788 2.283 ( -0.041 1.103 -2.491) 2.725 2.388 ( 1.456 1.002 0.423) 1.817 2.393 ( 1.360 1.114 -0.194) 1.769 2.528 ( -0.018 -0.243 0.390) 0.460 2.532 ( 1.044 -0.230 -0.025) 1.070 2.621 ( -0.070 1.988 1.974) 2.803 2.635 ( 2.031 1.728 -0.193) 2.673 2.674 ( 3.039 0.015 1.167) 3.256 2.714 ( 0.317 0.425 -2.538) 2.593 2.884 ( 3.514 3.189 5.329) 7.136 2.972 ( -1.139 1.034 -4.353) 4.617 3.180 ( 0.316 -7.021 2.152) 7.350 3.216 ( -2.089 -8.004 -1.767) 8.459 3.878 ( 9.167 8.876 4.063) 13.391 3.964 ( 8.761 11.470 -5.350) 15.392 4.371 ( 13.535 2.931 4.106) 14.445 4.434 ( 10.852 3.270 -2.872) 11.692 5.167 ( -6.774 -4.383 1.766) 8.260 5.208 ( -8.086 -4.326 -2.871) 9.609 5.396 ( -5.056 -5.967 3.235) 8.463 5.444 ( -5.937 -5.387 -2.121) 8.293 6.526 ( 7.878 3.951 3.607) 9.523 6.606 ( 7.569 5.042 -5.451) 10.603 6.852 ( 8.647 6.724 5.718) 12.357 6.939 ( 8.554 7.793 -4.051) 12.260 7.478 ( -6.155 1.206 1.102) 6.368 7.497 ( -5.689 1.871 -0.984) 6.069 7.647 ( 0.594 0.451 0.769) 1.071 7.660 ( 0.491 0.162 -0.695) 0.867 8.137 ( -0.467 -5.735 2.493) 6.271 8.196 ( -0.268 -5.055 -4.242) 6.605 8.422 ( -1.991 -4.256 5.531) 7.257 8.508 ( -1.462 -3.609 -4.061) 5.626 8.808 ( -7.857 0.270 0.730) 7.896 8.820 ( -7.352 0.145 -0.541) 7.373 8.960 ( -0.925 -4.487 0.441) 4.603 8.967 ( -0.938 -4.621 -0.350) 4.729 9.605 ( 1.930 8.320 0.193) 8.543 9.608 ( 1.862 8.286 -0.199) 8.495 9.680 ( 3.737 2.555 0.867) 4.609 9.698 ( 3.648 2.834 -1.032) 4.733 9.776 ( 1.103 2.261 0.857) 2.658 9.792 ( 0.508 1.923 -0.976) 2.216 9.838 ( 0.451 0.616 0.782) 1.093 9.849 ( 0.738 0.269 -0.493) 0.928 12.307 ( 1.244 2.736 0.349) 3.026 12.314 ( 1.071 2.973 -0.458) 3.193 12.369 ( 3.481 2.065 0.546) 4.084 12.378 ( 3.420 2.407 -0.438) 4.205 12.728 ( -7.118 -0.049 0.505) 7.136 12.737 ( -7.272 0.405 -0.541) 7.303 12.889 ( -1.357 -4.854 0.378) 5.054 12.896 ( -1.602 -4.490 -0.340) 4.779 13.706 ( 1.160 1.310 0.068) 1.751 13.707 ( 1.135 1.338 0.010) 1.755 13.745 ( 2.159 0.516 0.296) 2.239 13.750 ( 2.170 0.459 -0.246) 2.231 13.807 ( 0.312 1.152 0.186) 1.208 13.814 ( -0.659 1.151 -0.766) 1.531 13.890 ( -0.694 -0.844 1.386) 1.765 13.911 ( -1.142 -0.700 -0.934) 1.632 ======================= Grid point 103 (27/30) ======================= q-point: ( 0.44 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 3.951 1.072 2.181) 4.639 1.629 ( 2.914 0.063 -0.570) 2.970 1.647 ( 2.490 -2.262 1.191) 3.569 1.675 ( -0.254 -3.173 -2.119) 3.824 1.822 ( 1.030 1.469 0.996) 2.052 1.839 ( 0.358 2.761 -0.238) 2.794 1.862 ( 2.477 3.966 -0.041) 4.676 1.885 ( -0.356 2.532 -1.779) 3.116 2.096 ( 5.387 0.664 4.916) 7.323 2.158 ( 1.413 1.681 0.868) 2.361 2.231 ( -0.650 0.416 -3.121) 3.215 2.264 ( -1.902 0.842 -3.948) 4.463 2.405 ( 0.359 0.544 0.090) 0.658 2.408 ( 0.173 0.489 -0.136) 0.536 2.536 ( 1.179 0.113 2.277) 2.567 2.563 ( 0.849 0.877 0.824) 1.473 2.592 ( -0.841 -0.532 0.650) 1.188 2.633 ( -2.307 0.325 -2.394) 3.341 2.750 ( 3.406 -0.372 0.245) 3.435 2.757 ( 3.298 0.247 -0.538) 3.350 2.883 ( -1.999 -1.144 1.668) 2.843 2.906 ( -3.915 -1.436 -0.920) 4.271 3.197 ( 0.753 -10.087 0.269) 10.118 3.202 ( 0.123 -10.499 -0.275) 10.503 4.041 ( 5.212 9.484 2.080) 11.020 4.078 ( 1.819 10.212 -1.873) 10.541 4.687 ( 15.019 -1.539 0.246) 15.100 4.695 ( 13.439 -0.856 -0.595) 13.479 4.976 ( -11.340 -3.361 1.116) 11.880 4.994 ( -11.977 -3.513 -0.864) 12.512 5.319 ( -1.729 -6.093 0.915) 6.399 5.336 ( -3.412 -5.765 -0.947) 6.766 6.682 ( 5.818 3.170 2.184) 6.976 6.725 ( 2.362 3.873 -2.338) 5.103 7.040 ( 9.228 3.679 3.069) 10.397 7.104 ( 6.571 4.885 -4.075) 9.146 7.295 ( -9.098 2.784 2.247) 9.776 7.323 ( -8.823 3.518 -0.964) 9.547 7.668 ( 0.837 0.086 0.242) 0.875 7.674 ( 0.347 0.154 -0.334) 0.506 8.167 ( 2.193 -5.366 1.544) 5.999 8.200 ( -0.580 -5.552 -2.122) 5.972 8.450 ( 4.592 -0.650 3.467) 5.790 8.517 ( 1.297 -0.728 -4.080) 4.343 8.641 ( -6.350 0.213 2.260) 6.743 8.669 ( -6.354 0.309 -1.031) 6.445 8.946 ( -0.292 -4.003 0.175) 4.018 8.950 ( -0.599 -4.015 -0.200) 4.064 9.626 ( 0.439 9.883 0.119) 9.894 9.629 ( 0.256 9.919 -0.147) 9.923 9.739 ( 1.843 2.047 0.579) 2.815 9.752 ( 0.948 2.070 -0.811) 2.417 9.807 ( 1.641 2.162 0.316) 2.732 9.811 ( 1.383 2.106 -0.045) 2.520 9.836 ( -0.666 1.730 0.554) 1.935 9.847 ( -1.025 1.400 -0.576) 1.829 12.327 ( 0.594 3.622 0.143) 3.673 12.330 ( 0.340 3.706 -0.152) 3.725 12.459 ( 5.030 2.290 0.425) 5.543 12.467 ( 4.999 2.578 -0.458) 5.643 12.582 ( -6.438 1.780 0.454) 6.695 12.590 ( -6.467 2.063 -0.415) 6.800 12.870 ( -0.451 -3.888 0.116) 3.916 12.872 ( -0.654 -3.794 -0.113) 3.851 13.723 ( 0.528 1.177 0.150) 1.299 13.725 ( 0.442 1.211 0.013) 1.289 13.775 ( 0.597 0.725 0.156) 0.952 13.783 ( -0.040 0.763 -0.806) 1.110 13.818 ( 1.922 0.281 0.816) 2.107 13.830 ( 2.044 0.444 -0.526) 2.157 13.863 ( -1.822 -0.510 0.844) 2.072 13.877 ( -2.038 -0.315 -0.649) 2.161 ======================= Grid point 111 (28/30) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 0.243 0.243 2.349) 2.374 1.559 ( 1.833 1.833 -0.714) 2.689 1.585 ( 3.194 3.194 2.477) 5.152 1.650 ( 1.003 1.003 -4.387) 4.611 1.820 ( 2.509 2.509 2.073) 4.109 1.847 ( 4.684 4.684 -0.972) 6.695 1.891 ( 3.929 3.929 1.259) 5.698 1.923 ( 1.402 1.402 -1.969) 2.794 2.042 ( 2.736 2.736 6.100) 7.224 2.157 ( 1.456 1.456 -6.085) 6.424 2.251 ( 0.387 0.387 1.304) 1.414 2.294 ( -0.117 -0.117 -2.917) 2.922 2.416 ( 1.290 1.290 0.474) 1.885 2.423 ( 1.129 1.129 -0.308) 1.626 2.516 ( -0.384 -0.384 0.084) 0.549 2.518 ( -0.155 -0.155 -0.120) 0.250 2.655 ( -0.751 -0.751 1.450) 1.797 2.660 ( 0.574 0.574 0.971) 1.266 2.672 ( 1.571 1.571 0.931) 2.409 2.708 ( -0.510 -0.510 -2.025) 2.150 2.919 ( -0.599 -0.599 1.527) 1.746 2.946 ( -3.925 -3.925 -1.315) 5.705 3.059 ( -3.753 -3.753 0.337) 5.318 3.065 ( -5.366 -5.366 -0.313) 7.596 4.083 ( 9.835 9.835 5.373) 14.910 4.200 ( 9.404 9.404 -7.877) 15.456 4.458 ( 6.131 6.131 5.343) 10.184 4.527 ( 5.790 5.790 -2.788) 8.650 5.054 ( -6.251 -6.251 1.783) 9.018 5.097 ( -6.413 -6.413 -3.052) 9.570 5.261 ( -6.252 -6.252 3.695) 9.582 5.315 ( -6.545 -6.545 -2.392) 9.561 6.639 ( 6.496 6.496 4.056) 10.043 6.731 ( 6.314 6.314 -6.448) 11.014 6.987 ( 5.739 5.739 6.949) 10.685 7.093 ( 6.455 6.455 -5.248) 10.530 7.458 ( -3.706 -3.706 2.889) 5.985 7.510 ( -2.569 -2.569 -2.950) 4.681 7.606 ( -2.348 -2.348 1.982) 3.867 7.634 ( -1.801 -1.801 -1.170) 2.804 8.093 ( 1.634 1.634 2.649) 3.515 8.157 ( 1.355 1.355 -4.822) 5.189 8.379 ( 0.105 0.105 6.335) 6.336 8.476 ( 0.412 0.412 -4.696) 4.733 8.778 ( -4.671 -4.671 1.240) 6.721 8.796 ( -3.336 -3.336 -0.704) 4.770 8.864 ( -3.148 -3.148 0.500) 4.480 8.874 ( -2.737 -2.737 -0.531) 3.907 9.735 ( 3.476 3.476 0.304) 4.925 9.737 ( 3.949 3.949 0.017) 5.584 9.747 ( 3.851 3.851 0.373) 5.459 9.762 ( 3.129 3.129 -1.140) 4.569 9.818 ( 1.640 1.640 0.986) 2.520 9.833 ( 1.383 1.383 -0.656) 2.063 9.855 ( 1.155 1.155 0.495) 1.706 9.863 ( 0.991 0.991 -0.390) 1.455 12.367 ( 2.741 2.741 0.518) 3.910 12.380 ( 2.809 2.809 -0.927) 4.079 12.421 ( 3.103 3.103 1.190) 4.547 12.439 ( 3.397 3.397 -0.806) 4.871 12.702 ( -2.866 -2.866 1.022) 4.180 12.724 ( -2.671 -2.671 -1.381) 4.022 12.798 ( -2.586 -2.586 1.086) 3.815 12.814 ( -2.571 -2.571 -0.702) 3.703 13.734 ( 1.100 1.100 0.201) 1.568 13.736 ( 1.233 1.233 -0.037) 1.744 13.763 ( 1.143 1.143 0.104) 1.620 13.768 ( 1.296 1.296 -0.228) 1.846 13.822 ( 0.341 0.341 -0.026) 0.483 13.826 ( 0.123 0.123 -0.598) 0.623 13.874 ( -0.682 -0.682 1.492) 1.777 13.895 ( -0.837 -0.837 -0.909) 1.493 ======================= Grid point 112 (29/30) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 1.434 -3.178 4.564) 5.744 1.574 ( -0.599 -3.468 2.585) 4.366 1.642 ( 2.155 1.085 -1.167) 2.680 1.665 ( 0.176 0.650 -3.957) 4.014 1.871 ( 1.971 2.785 0.874) 3.522 1.899 ( -0.360 2.884 -1.919) 3.483 1.959 ( 2.442 3.924 0.034) 4.622 1.968 ( 1.868 4.216 -0.886) 4.695 2.115 ( 4.046 0.792 4.374) 6.011 2.173 ( -0.316 -0.152 -0.411) 0.540 2.248 ( -0.458 0.445 -2.005) 2.104 2.271 ( -1.936 -0.313 -2.941) 3.535 2.425 ( -0.030 1.627 0.163) 1.636 2.428 ( -0.239 1.528 -0.182) 1.557 2.534 ( 2.253 -0.137 1.122) 2.521 2.553 ( 2.793 -0.790 -1.031) 3.080 2.600 ( -2.926 0.882 1.871) 3.584 2.630 ( -3.318 -0.428 -1.493) 3.664 2.729 ( 3.780 -2.895 1.845) 5.107 2.750 ( 3.632 -0.535 -0.345) 3.687 2.834 ( -5.234 -4.430 0.624) 6.885 2.852 ( -4.785 -1.777 -1.170) 5.237 3.011 ( -0.526 -7.095 0.260) 7.119 3.016 ( -0.938 -6.627 -0.301) 6.700 4.252 ( 5.466 10.275 2.796) 11.970 4.304 ( 0.695 10.898 -2.693) 11.247 4.652 ( 10.797 -1.739 1.448) 11.032 4.686 ( 8.731 0.083 -2.256) 9.019 4.899 ( -8.274 -3.672 1.923) 9.254 4.927 ( -9.352 -2.540 -1.122) 9.755 5.169 ( -1.796 -7.917 1.326) 8.226 5.194 ( -4.046 -7.530 -1.346) 8.653 6.777 ( 5.674 5.638 2.620) 8.417 6.830 ( 1.582 5.984 -3.183) 6.960 7.098 ( 5.321 1.278 4.081) 6.827 7.181 ( 0.239 1.658 -5.489) 5.739 7.354 ( -3.108 2.736 3.672) 5.534 7.398 ( -5.431 3.262 -1.477) 6.505 7.600 ( 0.556 -5.693 0.540) 5.746 7.612 ( -0.578 -5.067 -0.719) 5.150 8.155 ( 3.008 3.828 1.515) 5.099 8.188 ( 0.194 4.017 -2.167) 4.569 8.438 ( 5.303 -0.734 3.745) 6.534 8.510 ( 1.458 -0.261 -4.495) 4.733 8.645 ( -5.311 -0.046 2.764) 5.988 8.680 ( -5.921 0.548 -1.291) 6.085 8.842 ( -0.043 -5.599 0.279) 5.606 8.848 ( -0.566 -5.278 -0.356) 5.320 9.788 ( 1.412 4.334 0.204) 4.563 9.790 ( 1.569 3.660 0.165) 3.985 9.798 ( 0.936 5.186 0.056) 5.270 9.807 ( 0.622 3.465 -0.810) 3.613 9.850 ( 1.336 1.758 0.588) 2.285 9.854 ( 0.830 1.761 0.074) 1.948 9.874 ( 0.303 1.700 0.038) 1.728 9.878 ( 0.069 1.403 -0.322) 1.441 12.411 ( 1.240 4.147 0.284) 4.338 12.417 ( 0.709 4.376 -0.338) 4.446 12.505 ( 4.569 1.903 0.839) 5.020 12.522 ( 4.317 2.460 -1.003) 5.069 12.614 ( -4.716 1.079 1.007) 4.942 12.631 ( -5.001 1.645 -0.816) 5.328 12.781 ( 0.014 -4.306 0.314) 4.318 12.787 ( -0.543 -4.046 -0.287) 4.092 13.750 ( 0.480 1.207 0.274) 1.328 13.752 ( 0.297 1.275 0.066) 1.311 13.785 ( 0.785 0.310 -0.170) 0.861 13.793 ( 0.389 0.229 -0.918) 1.023 13.826 ( 0.780 0.401 0.940) 1.286 13.839 ( 0.816 0.276 -0.332) 0.923 13.857 ( -0.791 -0.049 0.884) 1.187 13.873 ( -1.295 -0.158 -0.745) 1.502 ======================= Grid point 121 (30/30) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -0.361 -0.361 8.002) 8.018 1.524 ( -1.408 -1.408 7.499) 7.759 1.665 ( 0.997 0.997 -6.575) 6.725 1.676 ( 0.152 0.152 -7.773) 7.776 1.928 ( 2.474 2.474 0.956) 3.627 1.950 ( 1.375 1.375 -1.553) 2.488 1.998 ( 0.083 0.083 0.812) 0.820 2.013 ( -0.328 -0.328 -0.874) 0.990 2.148 ( 2.647 2.647 2.535) 4.521 2.179 ( 0.649 0.649 -0.200) 0.939 2.236 ( -1.179 -1.179 -1.039) 1.964 2.248 ( -1.642 -1.642 -1.843) 2.965 2.468 ( 2.034 2.034 -0.012) 2.877 2.472 ( 2.074 2.074 -0.627) 3.000 2.535 ( 0.612 0.612 1.178) 1.462 2.553 ( 0.266 0.266 -0.973) 1.044 2.605 ( -1.154 -1.154 1.121) 1.979 2.614 ( -1.265 -1.265 0.385) 1.829 2.656 ( -1.724 -1.724 1.751) 3.001 2.685 ( -4.028 -4.028 -1.166) 5.815 2.802 ( 1.509 1.509 1.588) 2.660 2.834 ( -0.578 -0.578 -1.773) 1.952 2.904 ( -2.742 -2.742 0.514) 3.912 2.916 ( -3.085 -3.085 -0.789) 4.434 4.447 ( 7.177 7.177 2.651) 10.490 4.497 ( 4.806 4.806 -2.600) 7.277 4.628 ( 1.017 1.017 2.146) 2.583 4.687 ( -1.138 -1.138 -4.468) 4.749 4.847 ( -0.071 -0.071 3.766) 3.767 4.890 ( -1.619 -1.619 -1.212) 2.591 5.013 ( -4.992 -4.992 1.244) 7.168 5.040 ( -6.044 -6.044 -1.502) 8.679 6.908 ( 6.175 6.175 2.161) 8.997 6.956 ( 4.270 4.270 -3.367) 6.913 7.085 ( -1.171 -1.171 3.968) 4.300 7.149 ( -4.435 -4.435 -3.312) 7.093 7.408 ( 2.415 2.415 2.175) 4.049 7.445 ( 0.323 0.323 -1.918) 1.972 7.501 ( -2.001 -2.001 1.375) 3.146 7.522 ( -2.771 -2.771 -1.056) 4.058 8.267 ( 5.389 5.389 1.422) 7.752 8.302 ( 4.222 4.222 -2.555) 6.495 8.419 ( -0.171 -0.171 3.734) 3.742 8.480 ( -3.301 -3.301 -3.275) 5.702 8.646 ( 0.817 0.817 2.248) 2.528 8.684 ( -1.011 -1.011 -2.024) 2.479 8.738 ( -2.651 -2.651 1.144) 3.920 8.754 ( -2.984 -2.984 -0.685) 4.275 9.839 ( 1.680 1.680 0.252) 2.390 9.845 ( 1.459 1.459 -0.331) 2.089 9.862 ( 0.841 0.841 0.315) 1.230 9.868 ( 0.740 0.740 -0.400) 1.121 9.882 ( 1.323 1.323 0.305) 1.895 9.886 ( 1.425 1.425 -0.100) 2.018 9.899 ( 0.499 0.499 0.065) 0.708 9.900 ( 0.598 0.598 -0.110) 0.852 12.488 ( 2.680 2.680 0.466) 3.818 12.499 ( 2.416 2.416 -0.741) 3.496 12.537 ( 1.595 1.595 1.285) 2.596 12.562 ( 0.826 0.826 -1.681) 2.047 12.624 ( 0.251 0.251 1.713) 1.749 12.649 ( -0.548 -0.548 -1.232) 1.455 12.704 ( -2.046 -2.046 0.696) 2.976 12.715 ( -2.349 -2.349 -0.505) 3.360 13.769 ( 0.552 0.552 0.508) 0.931 13.772 ( 0.398 0.398 0.431) 0.709 13.790 ( 0.235 0.235 -0.852) 0.915 13.795 ( -0.079 -0.079 -1.149) 1.154 13.836 ( 0.540 0.540 1.188) 1.412 13.843 ( 0.045 0.045 0.927) 0.930 13.858 ( 0.193 0.193 -0.317) 0.418 13.867 ( -0.437 -0.437 -0.737) 0.962 =================== 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 3/17496 10.0 449.198 449.198 1028.255 0.000 -0.000 0.000 3/17496 20.0 152.492 152.492 146.623 -0.000 -0.000 0.000 3/17496 30.0 79.469 79.469 66.571 -0.000 -0.000 0.000 3/17496 40.0 53.825 53.825 43.736 -0.000 -0.000 0.000 3/17496 50.0 40.692 40.692 32.759 -0.000 -0.000 0.000 3/17496 60.0 32.515 32.515 26.058 -0.000 -0.000 0.000 3/17496 70.0 26.889 26.889 21.482 -0.000 -0.000 0.000 3/17496 80.0 22.797 22.797 18.166 -0.000 -0.000 0.000 3/17496 90.0 19.714 19.714 15.672 -0.000 -0.000 0.000 3/17496 100.0 17.327 17.327 13.743 -0.000 -0.000 0.000 3/17496 110.0 15.437 15.437 12.217 -0.000 -0.000 0.000 3/17496 120.0 13.911 13.911 10.985 -0.000 -0.000 0.000 3/17496 130.0 12.658 12.658 9.974 -0.000 -0.000 0.000 3/17496 140.0 11.612 11.612 9.131 -0.000 -0.000 0.000 3/17496 150.0 10.729 10.729 8.419 -0.000 -0.000 0.000 3/17496 160.0 9.972 9.972 7.811 -0.000 -0.000 0.000 3/17496 170.0 9.317 9.317 7.285 -0.000 -0.000 0.000 3/17496 180.0 8.746 8.746 6.826 -0.000 -0.000 0.000 3/17496 190.0 8.242 8.242 6.423 -0.000 -0.000 0.000 3/17496 200.0 7.795 7.795 6.066 -0.000 -0.000 0.000 3/17496 210.0 7.395 7.395 5.747 -0.000 -0.000 0.000 3/17496 220.0 7.036 7.036 5.461 -0.000 -0.000 0.000 3/17496 230.0 6.711 6.711 5.202 -0.000 -0.000 0.000 3/17496 240.0 6.415 6.415 4.968 -0.000 -0.000 0.000 3/17496 250.0 6.145 6.145 4.754 -0.000 -0.000 0.000 3/17496 260.0 5.898 5.898 4.558 -0.000 -0.000 0.000 3/17496 270.0 5.670 5.670 4.379 -0.000 -0.000 0.000 3/17496 280.0 5.459 5.459 4.213 -0.000 -0.000 0.000 3/17496 290.0 5.264 5.264 4.059 -0.000 -0.000 0.000 3/17496 300.0 5.083 5.083 3.917 -0.000 -0.000 0.000 3/17496 310.0 4.914 4.914 3.785 -0.000 -0.000 0.000 3/17496 320.0 4.757 4.757 3.661 -0.000 -0.000 0.000 3/17496 330.0 4.609 4.609 3.545 -0.000 -0.000 0.000 3/17496 340.0 4.470 4.470 3.437 -0.000 -0.000 0.000 3/17496 350.0 4.340 4.340 3.335 -0.000 -0.000 0.000 3/17496 360.0 4.217 4.217 3.239 -0.000 -0.000 0.000 3/17496 370.0 4.101 4.101 3.149 -0.000 -0.000 0.000 3/17496 380.0 3.991 3.991 3.063 -0.000 -0.000 0.000 3/17496 390.0 3.887 3.887 2.983 -0.000 -0.000 0.000 3/17496 400.0 3.789 3.789 2.906 -0.000 -0.000 0.000 3/17496 410.0 3.695 3.695 2.833 -0.000 -0.000 0.000 3/17496 420.0 3.606 3.606 2.764 -0.000 -0.000 0.000 3/17496 430.0 3.521 3.521 2.699 -0.000 -0.000 0.000 3/17496 440.0 3.440 3.440 2.636 -0.000 -0.000 0.000 3/17496 450.0 3.363 3.363 2.576 -0.000 -0.000 0.000 3/17496 460.0 3.290 3.290 2.519 -0.000 -0.000 0.000 3/17496 470.0 3.219 3.219 2.465 -0.000 -0.000 0.000 3/17496 480.0 3.152 3.152 2.413 -0.000 -0.000 0.000 3/17496 490.0 3.087 3.087 2.363 -0.000 -0.000 0.000 3/17496 500.0 3.025 3.025 2.315 -0.000 -0.000 0.000 3/17496 510.0 2.965 2.965 2.269 -0.000 -0.000 0.000 3/17496 520.0 2.908 2.908 2.224 -0.000 -0.000 0.000 3/17496 530.0 2.853 2.853 2.182 -0.000 -0.000 0.000 3/17496 540.0 2.800 2.800 2.141 -0.000 -0.000 0.000 3/17496 550.0 2.749 2.749 2.102 -0.000 -0.000 0.000 3/17496 560.0 2.699 2.699 2.064 -0.000 -0.000 0.000 3/17496 570.0 2.652 2.652 2.027 -0.000 -0.000 0.000 3/17496 580.0 2.606 2.606 1.992 -0.000 -0.000 0.000 3/17496 590.0 2.562 2.562 1.958 -0.000 -0.000 0.000 3/17496 600.0 2.519 2.519 1.925 -0.000 -0.000 0.000 3/17496 610.0 2.478 2.478 1.893 -0.000 -0.000 0.000 3/17496 620.0 2.438 2.438 1.863 -0.000 -0.000 0.000 3/17496 630.0 2.399 2.399 1.833 -0.000 -0.000 0.000 3/17496 640.0 2.361 2.361 1.804 -0.000 -0.000 0.000 3/17496 650.0 2.325 2.325 1.776 -0.000 -0.000 0.000 3/17496 660.0 2.290 2.290 1.749 -0.000 -0.000 0.000 3/17496 670.0 2.255 2.255 1.723 -0.000 -0.000 0.000 3/17496 680.0 2.222 2.222 1.697 -0.000 -0.000 0.000 3/17496 690.0 2.190 2.190 1.673 -0.000 -0.000 0.000 3/17496 700.0 2.159 2.159 1.649 -0.000 -0.000 0.000 3/17496 710.0 2.128 2.128 1.625 -0.000 -0.000 0.000 3/17496 720.0 2.099 2.099 1.603 -0.000 -0.000 0.000 3/17496 730.0 2.070 2.070 1.581 -0.000 -0.000 0.000 3/17496 740.0 2.042 2.042 1.559 -0.000 -0.000 0.000 3/17496 750.0 2.015 2.015 1.538 -0.000 -0.000 0.000 3/17496 760.0 1.988 1.988 1.518 -0.000 -0.000 0.000 3/17496 770.0 1.963 1.963 1.498 -0.000 -0.000 0.000 3/17496 780.0 1.938 1.938 1.479 -0.000 -0.000 0.000 3/17496 790.0 1.913 1.913 1.460 -0.000 -0.000 0.000 3/17496 800.0 1.889 1.889 1.442 -0.000 -0.000 0.000 3/17496 810.0 1.866 1.866 1.424 -0.000 -0.000 0.000 3/17496 820.0 1.843 1.843 1.407 -0.000 -0.000 0.000 3/17496 830.0 1.821 1.821 1.390 -0.000 -0.000 0.000 3/17496 840.0 1.799 1.799 1.373 -0.000 -0.000 0.000 3/17496 850.0 1.778 1.778 1.357 -0.000 -0.000 0.000 3/17496 860.0 1.758 1.758 1.341 -0.000 -0.000 0.000 3/17496 870.0 1.737 1.737 1.326 -0.000 -0.000 0.000 3/17496 880.0 1.718 1.718 1.311 -0.000 -0.000 0.000 3/17496 890.0 1.698 1.698 1.296 -0.000 -0.000 0.000 3/17496 900.0 1.680 1.680 1.282 -0.000 -0.000 0.000 3/17496 910.0 1.661 1.661 1.267 -0.000 -0.000 0.000 3/17496 920.0 1.643 1.643 1.254 -0.000 -0.000 0.000 3/17496 930.0 1.626 1.626 1.240 -0.000 -0.000 0.000 3/17496 940.0 1.608 1.608 1.227 -0.000 -0.000 0.000 3/17496 950.0 1.591 1.591 1.214 -0.000 -0.000 0.000 3/17496 960.0 1.575 1.575 1.201 -0.000 -0.000 0.000 3/17496 970.0 1.559 1.559 1.189 -0.000 -0.000 0.000 3/17496 980.0 1.543 1.543 1.177 -0.000 -0.000 0.000 3/17496 990.0 1.527 1.527 1.165 -0.000 -0.000 0.000 3/17496 1000.0 1.512 1.512 1.153 -0.000 -0.000 0.000 3/17496 Thermal conductivity related properties were written into "kappa-m993.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:42:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|