----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 02:46:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.492294300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.492294300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.492294300000000 Atomic positions (fractional): *1 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 2 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 3 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 4 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 *5 N 0.82334997691754 0.17665002308246 0.67665002308246 14.007 6 N 0.82334997691754 0.32334997691754 0.17665002308246 14.007 7 N 0.67665002308246 0.82334997691754 0.17665002308246 14.007 8 N 0.67665002308246 0.67665002308246 0.67665002308246 14.007 9 N 0.32334997691754 0.17665002308246 0.82334997691754 14.007 10 N 0.32334997691754 0.32334997691754 0.32334997691754 14.007 11 N 0.17665002308246 0.67665002308246 0.82334997691754 14.007 12 N 0.17665002308246 0.82334997691754 0.32334997691754 14.007 *13 O 0.94476222139873 0.20749036489632 0.18290151275328 15.999 14 O 0.94476222139873 0.29250963510368 0.68290151275328 15.999 15 O 0.81709848724672 0.44476222139873 0.29250963510368 15.999 16 O 0.81709848724672 0.05523777860127 0.79250963510368 15.999 17 O 0.79250963510368 0.68290151275328 0.55523777860127 15.999 18 O 0.79250963510368 0.81709848724672 0.05523777860127 15.999 19 O 0.70749036489632 0.31709848724672 0.05523777860127 15.999 20 O 0.70749036489632 0.18290151275328 0.55523777860127 15.999 21 O 0.68290151275328 0.94476222139873 0.29250963510368 15.999 22 O 0.68290151275328 0.55523777860127 0.79250963510368 15.999 23 O 0.55523777860127 0.70749036489632 0.18290151275328 15.999 24 O 0.55523777860127 0.79250963510368 0.68290151275328 15.999 25 O 0.44476222139873 0.20749036489632 0.31709848724672 15.999 26 O 0.44476222139873 0.29250963510368 0.81709848724672 15.999 27 O 0.31709848724672 0.44476222139873 0.20749036489632 15.999 28 O 0.31709848724672 0.05523777860127 0.70749036489632 15.999 29 O 0.29250963510368 0.68290151275328 0.94476222139873 15.999 30 O 0.29250963510368 0.81709848724672 0.44476222139873 15.999 31 O 0.20749036489632 0.18290151275328 0.94476222139873 15.999 32 O 0.20749036489632 0.31709848724672 0.44476222139873 15.999 33 O 0.18290151275328 0.55523777860127 0.70749036489632 15.999 34 O 0.18290151275328 0.94476222139873 0.20749036489632 15.999 35 O 0.05523777860127 0.70749036489632 0.31709848724672 15.999 36 O 0.05523777860127 0.79250963510368 0.81709848724672 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.492294300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.492294300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.492294300000000 Atomic positions (fractional): *1 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 1 2 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 2 3 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 3 4 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 4 *5 N 0.82334997691754 0.17665002308246 0.67665002308246 14.007 > 5 6 N 0.82334997691754 0.32334997691754 0.17665002308246 14.007 > 6 7 N 0.67665002308246 0.82334997691754 0.17665002308246 14.007 > 7 8 N 0.67665002308246 0.67665002308246 0.67665002308246 14.007 > 8 9 N 0.32334997691754 0.17665002308246 0.82334997691754 14.007 > 9 10 N 0.32334997691754 0.32334997691754 0.32334997691754 14.007 > 10 11 N 0.17665002308246 0.67665002308246 0.82334997691754 14.007 > 11 12 N 0.17665002308246 0.82334997691754 0.32334997691754 14.007 > 12 *13 O 0.94476222139873 0.20749036489632 0.18290151275328 15.999 > 13 14 O 0.94476222139873 0.29250963510368 0.68290151275328 15.999 > 14 15 O 0.81709848724672 0.44476222139873 0.29250963510368 15.999 > 15 16 O 0.81709848724672 0.05523777860127 0.79250963510368 15.999 > 16 17 O 0.79250963510368 0.68290151275328 0.55523777860127 15.999 > 17 18 O 0.79250963510368 0.81709848724672 0.05523777860127 15.999 > 18 19 O 0.70749036489632 0.31709848724672 0.05523777860127 15.999 > 19 20 O 0.70749036489632 0.18290151275328 0.55523777860127 15.999 > 20 21 O 0.68290151275328 0.94476222139873 0.29250963510368 15.999 > 21 22 O 0.68290151275328 0.55523777860127 0.79250963510368 15.999 > 22 23 O 0.55523777860127 0.70749036489632 0.18290151275328 15.999 > 23 24 O 0.55523777860127 0.79250963510368 0.68290151275328 15.999 > 24 25 O 0.44476222139873 0.20749036489632 0.31709848724672 15.999 > 25 26 O 0.44476222139873 0.29250963510368 0.81709848724672 15.999 > 26 27 O 0.31709848724672 0.44476222139873 0.20749036489632 15.999 > 27 28 O 0.31709848724672 0.05523777860127 0.70749036489632 15.999 > 28 29 O 0.29250963510368 0.68290151275328 0.94476222139873 15.999 > 29 30 O 0.29250963510368 0.81709848724672 0.44476222139873 15.999 > 30 31 O 0.20749036489632 0.18290151275328 0.94476222139873 15.999 > 31 32 O 0.20749036489632 0.31709848724672 0.44476222139873 15.999 > 32 33 O 0.18290151275328 0.55523777860127 0.70749036489632 15.999 > 33 34 O 0.18290151275328 0.94476222139873 0.20749036489632 15.999 > 34 35 O 0.05523777860127 0.70749036489632 0.31709848724672 15.999 > 35 36 O 0.05523777860127 0.79250963510368 0.81709848724672 15.999 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.492294300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.492294300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.492294300000000 Atomic positions (fractional): *1 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 1 2 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 2 3 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 3 4 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 4 *5 N 0.82334997691754 0.17665002308246 0.67665002308246 14.007 > 5 6 N 0.82334997691754 0.32334997691754 0.17665002308246 14.007 > 6 7 N 0.67665002308246 0.82334997691754 0.17665002308246 14.007 > 7 8 N 0.67665002308246 0.67665002308246 0.67665002308246 14.007 > 8 9 N 0.32334997691754 0.17665002308246 0.82334997691754 14.007 > 9 10 N 0.32334997691754 0.32334997691754 0.32334997691754 14.007 > 10 11 N 0.17665002308246 0.67665002308246 0.82334997691754 14.007 > 11 12 N 0.17665002308246 0.82334997691754 0.32334997691754 14.007 > 12 *13 O 0.94476222139873 0.20749036489632 0.18290151275328 15.999 > 13 14 O 0.94476222139873 0.29250963510368 0.68290151275328 15.999 > 14 15 O 0.81709848724672 0.44476222139873 0.29250963510368 15.999 > 15 16 O 0.81709848724672 0.05523777860127 0.79250963510368 15.999 > 16 17 O 0.79250963510368 0.68290151275328 0.55523777860127 15.999 > 17 18 O 0.79250963510368 0.81709848724672 0.05523777860127 15.999 > 18 19 O 0.70749036489632 0.31709848724672 0.05523777860127 15.999 > 19 20 O 0.70749036489632 0.18290151275328 0.55523777860127 15.999 > 20 21 O 0.68290151275328 0.94476222139873 0.29250963510368 15.999 > 21 22 O 0.68290151275328 0.55523777860127 0.79250963510368 15.999 > 22 23 O 0.55523777860127 0.70749036489632 0.18290151275328 15.999 > 23 24 O 0.55523777860127 0.79250963510368 0.68290151275328 15.999 > 24 25 O 0.44476222139873 0.20749036489632 0.31709848724672 15.999 > 25 26 O 0.44476222139873 0.29250963510368 0.81709848724672 15.999 > 26 27 O 0.31709848724672 0.44476222139873 0.20749036489632 15.999 > 27 28 O 0.31709848724672 0.05523777860127 0.70749036489632 15.999 > 28 29 O 0.29250963510368 0.68290151275328 0.94476222139873 15.999 > 29 30 O 0.29250963510368 0.81709848724672 0.44476222139873 15.999 > 30 31 O 0.20749036489632 0.18290151275328 0.94476222139873 15.999 > 31 32 O 0.20749036489632 0.31709848724672 0.44476222139873 15.999 > 32 33 O 0.18290151275328 0.55523777860127 0.70749036489632 15.999 > 33 34 O 0.18290151275328 0.94476222139873 0.20749036489632 15.999 > 34 35 O 0.05523777860127 0.70749036489632 0.31709848724672 15.999 > 35 36 O 0.05523777860127 0.79250963510368 0.81709848724672 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8188050 0.0000000 0.0000000 0.0000000 2.8188050 0.0000000 0.0000000 0.0000000 2.8188050 -------------------------- Born effective charges -------------------------- 1 Zn 2.6285035 0.0256993 -0.3157937 0.3157937 2.6285035 0.0256993 -0.0256993 0.3157937 2.6285035 2 Zn 2.6285035 -0.0256993 -0.3157937 -0.3157937 2.6285035 -0.0256993 -0.0256993 -0.3157937 2.6285035 3 Zn 2.6285035 0.0256993 0.3157937 0.3157937 2.6285035 -0.0256993 0.0256993 -0.3157937 2.6285035 4 Zn 2.6285035 -0.0256993 0.3157937 -0.3157937 2.6285035 0.0256993 0.0256993 0.3157937 2.6285035 5 N 2.0553732 0.4786480 1.4025789 1.4025789 2.0553732 -0.4786480 0.4786480 -1.4025789 2.0553732 6 N 2.0553732 -0.4786480 1.4025789 -1.4025789 2.0553732 0.4786480 0.4786480 1.4025789 2.0553732 7 N 2.0553732 0.4786480 -1.4025789 1.4025789 2.0553732 0.4786480 -0.4786480 1.4025789 2.0553732 8 N 2.0553732 -0.4786480 -1.4025789 -1.4025789 2.0553732 -0.4786480 -0.4786480 -1.4025789 2.0553732 9 N 2.0553732 0.4786480 -1.4025789 1.4025789 2.0553732 0.4786480 -0.4786480 1.4025789 2.0553732 10 N 2.0553732 -0.4786480 -1.4025789 -1.4025789 2.0553732 -0.4786480 -0.4786480 -1.4025789 2.0553732 11 N 2.0553732 -0.4786480 1.4025789 -1.4025789 2.0553732 0.4786480 0.4786480 1.4025789 2.0553732 12 N 2.0553732 0.4786480 1.4025789 1.4025789 2.0553732 -0.4786480 0.4786480 -1.4025789 2.0553732 13 O -1.2643938 0.7423564 -0.1449398 1.0156529 -1.4556295 -0.1992392 0.0789319 -0.3911337 -0.6496016 14 O -1.2643938 -0.7423564 -0.1449398 -1.0156529 -1.4556295 0.1992392 0.0789319 0.3911337 -0.6496016 15 O -0.6496016 -0.0789319 -0.3911337 0.1449398 -1.2643938 -0.7423564 -0.1992392 -1.0156529 -1.4556295 16 O -0.6496016 0.0789319 -0.3911337 -0.1449398 -1.2643938 0.7423564 -0.1992392 1.0156529 -1.4556295 17 O -1.4556295 0.1992392 1.0156529 0.3911337 -0.6496016 -0.0789319 0.7423564 0.1449398 -1.2643938 18 O -1.4556295 -0.1992392 1.0156529 -0.3911337 -0.6496016 0.0789319 0.7423564 -0.1449398 -1.2643938 19 O -1.4556295 0.1992392 -1.0156529 0.3911337 -0.6496016 0.0789319 -0.7423564 -0.1449398 -1.2643938 20 O -1.4556295 -0.1992392 -1.0156529 -0.3911337 -0.6496016 -0.0789319 -0.7423564 0.1449398 -1.2643938 21 O -0.6496016 0.0789319 0.3911337 -0.1449398 -1.2643938 -0.7423564 0.1992392 -1.0156529 -1.4556295 22 O -0.6496016 -0.0789319 0.3911337 0.1449398 -1.2643938 0.7423564 0.1992392 1.0156529 -1.4556295 23 O -1.2643938 -0.7423564 0.1449398 -1.0156529 -1.4556295 -0.1992392 -0.0789319 -0.3911337 -0.6496016 24 O -1.2643938 0.7423564 0.1449398 1.0156529 -1.4556295 0.1992392 -0.0789319 0.3911337 -0.6496016 25 O -1.2643938 0.7423564 0.1449398 1.0156529 -1.4556295 0.1992392 -0.0789319 0.3911337 -0.6496016 26 O -1.2643938 -0.7423564 0.1449398 -1.0156529 -1.4556295 -0.1992392 -0.0789319 -0.3911337 -0.6496016 27 O -0.6496016 -0.0789319 0.3911337 0.1449398 -1.2643938 0.7423564 0.1992392 1.0156529 -1.4556295 28 O -0.6496016 0.0789319 0.3911337 -0.1449398 -1.2643938 -0.7423564 0.1992392 -1.0156529 -1.4556295 29 O -1.4556295 0.1992392 -1.0156529 0.3911337 -0.6496016 0.0789319 -0.7423564 -0.1449398 -1.2643938 30 O -1.4556295 -0.1992392 -1.0156529 -0.3911337 -0.6496016 -0.0789319 -0.7423564 0.1449398 -1.2643938 31 O -1.4556295 -0.1992392 1.0156529 -0.3911337 -0.6496016 0.0789319 0.7423564 -0.1449398 -1.2643938 32 O -1.4556295 0.1992392 1.0156529 0.3911337 -0.6496016 -0.0789319 0.7423564 0.1449398 -1.2643938 33 O -0.6496016 -0.0789319 -0.3911337 0.1449398 -1.2643938 -0.7423564 -0.1992392 -1.0156529 -1.4556295 34 O -0.6496016 0.0789319 -0.3911337 -0.1449398 -1.2643938 0.7423564 -0.1992392 1.0156529 -1.4556295 35 O -1.2643938 -0.7423564 -0.1449398 -1.0156529 -1.4556295 0.1992392 0.0789319 0.3911337 -0.6496016 36 O -1.2643938 0.7423564 -0.1449398 1.0156529 -1.4556295 -0.1992392 0.0789319 -0.3911337 -0.6496016 ---------------------------------------------------------------------------- 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: 108/108 Permutation basis: 5778/5778 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 264 Number of blocks in projector: 264 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 100 Use standard eigh solver. Tree of FC basis block matrices: - (264, 249), data: False |-- (100, 95), data: True |-- (164, 154), data: True ----- Solver_atoms: 1 -- 36 / 36 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.055 Solver_block: 200 / 240 - Time: 0.069 Solver_block: 240 / 240 - Time: 0.035 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.165 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 108/108 Permutation basis: 5778/5778 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 264 Number of blocks in projector: 264 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 100 Use standard eigh solver. Tree of FC basis block matrices: - (264, 249), data: False |-- (100, 95), data: True |-- (164, 154), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 02:46:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:46:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.492294300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.492294300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.492294300000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 2 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 3 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 4 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 5 N 0.82334997691754 0.17665002308246 0.67665002308246 14.007 6 N 0.82334997691754 0.32334997691754 0.17665002308246 14.007 7 N 0.67665002308246 0.82334997691754 0.17665002308246 14.007 8 N 0.67665002308246 0.67665002308246 0.67665002308246 14.007 9 N 0.32334997691754 0.17665002308246 0.82334997691754 14.007 10 N 0.32334997691754 0.32334997691754 0.32334997691754 14.007 11 N 0.17665002308246 0.67665002308246 0.82334997691754 14.007 12 N 0.17665002308246 0.82334997691754 0.32334997691754 14.007 13 O 0.94476222139873 0.20749036489632 0.18290151275328 15.999 14 O 0.94476222139873 0.29250963510368 0.68290151275328 15.999 15 O 0.81709848724672 0.44476222139873 0.29250963510368 15.999 16 O 0.81709848724672 0.05523777860127 0.79250963510368 15.999 17 O 0.79250963510368 0.68290151275328 0.55523777860127 15.999 18 O 0.79250963510368 0.81709848724672 0.05523777860127 15.999 19 O 0.70749036489632 0.31709848724672 0.05523777860127 15.999 20 O 0.70749036489632 0.18290151275328 0.55523777860127 15.999 21 O 0.68290151275328 0.94476222139873 0.29250963510368 15.999 22 O 0.68290151275328 0.55523777860127 0.79250963510368 15.999 23 O 0.55523777860127 0.70749036489632 0.18290151275328 15.999 24 O 0.55523777860127 0.79250963510368 0.68290151275328 15.999 25 O 0.44476222139873 0.20749036489632 0.31709848724672 15.999 26 O 0.44476222139873 0.29250963510368 0.81709848724672 15.999 27 O 0.31709848724672 0.44476222139873 0.20749036489632 15.999 28 O 0.31709848724672 0.05523777860127 0.70749036489632 15.999 29 O 0.29250963510368 0.68290151275328 0.94476222139873 15.999 30 O 0.29250963510368 0.81709848724672 0.44476222139873 15.999 31 O 0.20749036489632 0.18290151275328 0.94476222139873 15.999 32 O 0.20749036489632 0.31709848724672 0.44476222139873 15.999 33 O 0.18290151275328 0.55523777860127 0.70749036489632 15.999 34 O 0.18290151275328 0.94476222139873 0.20749036489632 15.999 35 O 0.05523777860127 0.70749036489632 0.31709848724672 15.999 36 O 0.05523777860127 0.79250963510368 0.81709848724672 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.492294300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.492294300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.492294300000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 1 2 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 2 3 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 3 4 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 4 5 N 0.82334997691754 0.17665002308246 0.67665002308246 14.007 > 5 6 N 0.82334997691754 0.32334997691754 0.17665002308246 14.007 > 6 7 N 0.67665002308246 0.82334997691754 0.17665002308246 14.007 > 7 8 N 0.67665002308246 0.67665002308246 0.67665002308246 14.007 > 8 9 N 0.32334997691754 0.17665002308246 0.82334997691754 14.007 > 9 10 N 0.32334997691754 0.32334997691754 0.32334997691754 14.007 > 10 11 N 0.17665002308246 0.67665002308246 0.82334997691754 14.007 > 11 12 N 0.17665002308246 0.82334997691754 0.32334997691754 14.007 > 12 13 O 0.94476222139873 0.20749036489632 0.18290151275328 15.999 > 13 14 O 0.94476222139873 0.29250963510368 0.68290151275328 15.999 > 14 15 O 0.81709848724672 0.44476222139873 0.29250963510368 15.999 > 15 16 O 0.81709848724672 0.05523777860127 0.79250963510368 15.999 > 16 17 O 0.79250963510368 0.68290151275328 0.55523777860127 15.999 > 17 18 O 0.79250963510368 0.81709848724672 0.05523777860127 15.999 > 18 19 O 0.70749036489632 0.31709848724672 0.05523777860127 15.999 > 19 20 O 0.70749036489632 0.18290151275328 0.55523777860127 15.999 > 20 21 O 0.68290151275328 0.94476222139873 0.29250963510368 15.999 > 21 22 O 0.68290151275328 0.55523777860127 0.79250963510368 15.999 > 22 23 O 0.55523777860127 0.70749036489632 0.18290151275328 15.999 > 23 24 O 0.55523777860127 0.79250963510368 0.68290151275328 15.999 > 24 25 O 0.44476222139873 0.20749036489632 0.31709848724672 15.999 > 25 26 O 0.44476222139873 0.29250963510368 0.81709848724672 15.999 > 26 27 O 0.31709848724672 0.44476222139873 0.20749036489632 15.999 > 27 28 O 0.31709848724672 0.05523777860127 0.70749036489632 15.999 > 28 29 O 0.29250963510368 0.68290151275328 0.94476222139873 15.999 > 29 30 O 0.29250963510368 0.81709848724672 0.44476222139873 15.999 > 30 31 O 0.20749036489632 0.18290151275328 0.94476222139873 15.999 > 31 32 O 0.20749036489632 0.31709848724672 0.44476222139873 15.999 > 32 33 O 0.18290151275328 0.55523777860127 0.70749036489632 15.999 > 33 34 O 0.18290151275328 0.94476222139873 0.20749036489632 15.999 > 34 35 O 0.05523777860127 0.70749036489632 0.31709848724672 15.999 > 35 36 O 0.05523777860127 0.79250963510368 0.81709848724672 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8188050 0.0000000 0.0000000 0.0000000 2.8188050 0.0000000 0.0000000 0.0000000 2.8188050 -------------------------- Born effective charges -------------------------- 1 Zn 2.6285035 0.0256993 -0.3157937 0.3157937 2.6285035 0.0256993 -0.0256993 0.3157937 2.6285035 2 Zn 2.6285035 -0.0256993 -0.3157937 -0.3157937 2.6285035 -0.0256993 -0.0256993 -0.3157937 2.6285035 3 Zn 2.6285035 0.0256993 0.3157937 0.3157937 2.6285035 -0.0256993 0.0256993 -0.3157937 2.6285035 4 Zn 2.6285035 -0.0256993 0.3157937 -0.3157937 2.6285035 0.0256993 0.0256993 0.3157937 2.6285035 5 N 2.0553732 0.4786480 1.4025789 1.4025789 2.0553732 -0.4786480 0.4786480 -1.4025789 2.0553732 6 N 2.0553732 -0.4786480 1.4025789 -1.4025789 2.0553732 0.4786480 0.4786480 1.4025789 2.0553732 7 N 2.0553732 0.4786480 -1.4025789 1.4025789 2.0553732 0.4786480 -0.4786480 1.4025789 2.0553732 8 N 2.0553732 -0.4786480 -1.4025789 -1.4025789 2.0553732 -0.4786480 -0.4786480 -1.4025789 2.0553732 9 N 2.0553732 0.4786480 -1.4025789 1.4025789 2.0553732 0.4786480 -0.4786480 1.4025789 2.0553732 10 N 2.0553732 -0.4786480 -1.4025789 -1.4025789 2.0553732 -0.4786480 -0.4786480 -1.4025789 2.0553732 11 N 2.0553732 -0.4786480 1.4025789 -1.4025789 2.0553732 0.4786480 0.4786480 1.4025789 2.0553732 12 N 2.0553732 0.4786480 1.4025789 1.4025789 2.0553732 -0.4786480 0.4786480 -1.4025789 2.0553732 13 O -1.2643938 0.7423564 -0.1449398 1.0156529 -1.4556295 -0.1992392 0.0789319 -0.3911337 -0.6496016 14 O -1.2643938 -0.7423564 -0.1449398 -1.0156529 -1.4556295 0.1992392 0.0789319 0.3911337 -0.6496016 15 O -0.6496016 -0.0789319 -0.3911337 0.1449398 -1.2643938 -0.7423564 -0.1992392 -1.0156529 -1.4556295 16 O -0.6496016 0.0789319 -0.3911337 -0.1449398 -1.2643938 0.7423564 -0.1992392 1.0156529 -1.4556295 17 O -1.4556295 0.1992392 1.0156529 0.3911337 -0.6496016 -0.0789319 0.7423564 0.1449398 -1.2643938 18 O -1.4556295 -0.1992392 1.0156529 -0.3911337 -0.6496016 0.0789319 0.7423564 -0.1449398 -1.2643938 19 O -1.4556295 0.1992392 -1.0156529 0.3911337 -0.6496016 0.0789319 -0.7423564 -0.1449398 -1.2643938 20 O -1.4556295 -0.1992392 -1.0156529 -0.3911337 -0.6496016 -0.0789319 -0.7423564 0.1449398 -1.2643938 21 O -0.6496016 0.0789319 0.3911337 -0.1449398 -1.2643938 -0.7423564 0.1992392 -1.0156529 -1.4556295 22 O -0.6496016 -0.0789319 0.3911337 0.1449398 -1.2643938 0.7423564 0.1992392 1.0156529 -1.4556295 23 O -1.2643938 -0.7423564 0.1449398 -1.0156529 -1.4556295 -0.1992392 -0.0789319 -0.3911337 -0.6496016 24 O -1.2643938 0.7423564 0.1449398 1.0156529 -1.4556295 0.1992392 -0.0789319 0.3911337 -0.6496016 25 O -1.2643938 0.7423564 0.1449398 1.0156529 -1.4556295 0.1992392 -0.0789319 0.3911337 -0.6496016 26 O -1.2643938 -0.7423564 0.1449398 -1.0156529 -1.4556295 -0.1992392 -0.0789319 -0.3911337 -0.6496016 27 O -0.6496016 -0.0789319 0.3911337 0.1449398 -1.2643938 0.7423564 0.1992392 1.0156529 -1.4556295 28 O -0.6496016 0.0789319 0.3911337 -0.1449398 -1.2643938 -0.7423564 0.1992392 -1.0156529 -1.4556295 29 O -1.4556295 0.1992392 -1.0156529 0.3911337 -0.6496016 0.0789319 -0.7423564 -0.1449398 -1.2643938 30 O -1.4556295 -0.1992392 -1.0156529 -0.3911337 -0.6496016 -0.0789319 -0.7423564 0.1449398 -1.2643938 31 O -1.4556295 -0.1992392 1.0156529 -0.3911337 -0.6496016 0.0789319 0.7423564 -0.1449398 -1.2643938 32 O -1.4556295 0.1992392 1.0156529 0.3911337 -0.6496016 -0.0789319 0.7423564 0.1449398 -1.2643938 33 O -0.6496016 -0.0789319 -0.3911337 0.1449398 -1.2643938 -0.7423564 -0.1992392 -1.0156529 -1.4556295 34 O -0.6496016 0.0789319 -0.3911337 -0.1449398 -1.2643938 0.7423564 -0.1992392 1.0156529 -1.4556295 35 O -1.2643938 -0.7423564 -0.1449398 -1.0156529 -1.4556295 0.1992392 0.0789319 0.3911337 -0.6496016 36 O -1.2643938 0.7423564 -0.1449398 1.0156529 -1.4556295 -0.1992392 0.0789319 -0.3911337 -0.6496016 ---------------------------------------------------------------------------- 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] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yzz) -0.00000000 (zyz) -0.00000000 (zzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 02:46:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:46:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.492294300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.492294300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.492294300000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 2 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 3 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 4 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 5 N 0.82334997691754 0.17665002308246 0.67665002308246 14.007 6 N 0.82334997691754 0.32334997691754 0.17665002308246 14.007 7 N 0.67665002308246 0.82334997691754 0.17665002308246 14.007 8 N 0.67665002308246 0.67665002308246 0.67665002308246 14.007 9 N 0.32334997691754 0.17665002308246 0.82334997691754 14.007 10 N 0.32334997691754 0.32334997691754 0.32334997691754 14.007 11 N 0.17665002308246 0.67665002308246 0.82334997691754 14.007 12 N 0.17665002308246 0.82334997691754 0.32334997691754 14.007 13 O 0.94476222139873 0.20749036489632 0.18290151275328 15.999 14 O 0.94476222139873 0.29250963510368 0.68290151275328 15.999 15 O 0.81709848724672 0.44476222139873 0.29250963510368 15.999 16 O 0.81709848724672 0.05523777860127 0.79250963510368 15.999 17 O 0.79250963510368 0.68290151275328 0.55523777860127 15.999 18 O 0.79250963510368 0.81709848724672 0.05523777860127 15.999 19 O 0.70749036489632 0.31709848724672 0.05523777860127 15.999 20 O 0.70749036489632 0.18290151275328 0.55523777860127 15.999 21 O 0.68290151275328 0.94476222139873 0.29250963510368 15.999 22 O 0.68290151275328 0.55523777860127 0.79250963510368 15.999 23 O 0.55523777860127 0.70749036489632 0.18290151275328 15.999 24 O 0.55523777860127 0.79250963510368 0.68290151275328 15.999 25 O 0.44476222139873 0.20749036489632 0.31709848724672 15.999 26 O 0.44476222139873 0.29250963510368 0.81709848724672 15.999 27 O 0.31709848724672 0.44476222139873 0.20749036489632 15.999 28 O 0.31709848724672 0.05523777860127 0.70749036489632 15.999 29 O 0.29250963510368 0.68290151275328 0.94476222139873 15.999 30 O 0.29250963510368 0.81709848724672 0.44476222139873 15.999 31 O 0.20749036489632 0.18290151275328 0.94476222139873 15.999 32 O 0.20749036489632 0.31709848724672 0.44476222139873 15.999 33 O 0.18290151275328 0.55523777860127 0.70749036489632 15.999 34 O 0.18290151275328 0.94476222139873 0.20749036489632 15.999 35 O 0.05523777860127 0.70749036489632 0.31709848724672 15.999 36 O 0.05523777860127 0.79250963510368 0.81709848724672 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.492294300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.492294300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.492294300000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 1 2 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 2 3 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 3 4 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 4 5 N 0.82334997691754 0.17665002308246 0.67665002308246 14.007 > 5 6 N 0.82334997691754 0.32334997691754 0.17665002308246 14.007 > 6 7 N 0.67665002308246 0.82334997691754 0.17665002308246 14.007 > 7 8 N 0.67665002308246 0.67665002308246 0.67665002308246 14.007 > 8 9 N 0.32334997691754 0.17665002308246 0.82334997691754 14.007 > 9 10 N 0.32334997691754 0.32334997691754 0.32334997691754 14.007 > 10 11 N 0.17665002308246 0.67665002308246 0.82334997691754 14.007 > 11 12 N 0.17665002308246 0.82334997691754 0.32334997691754 14.007 > 12 13 O 0.94476222139873 0.20749036489632 0.18290151275328 15.999 > 13 14 O 0.94476222139873 0.29250963510368 0.68290151275328 15.999 > 14 15 O 0.81709848724672 0.44476222139873 0.29250963510368 15.999 > 15 16 O 0.81709848724672 0.05523777860127 0.79250963510368 15.999 > 16 17 O 0.79250963510368 0.68290151275328 0.55523777860127 15.999 > 17 18 O 0.79250963510368 0.81709848724672 0.05523777860127 15.999 > 18 19 O 0.70749036489632 0.31709848724672 0.05523777860127 15.999 > 19 20 O 0.70749036489632 0.18290151275328 0.55523777860127 15.999 > 20 21 O 0.68290151275328 0.94476222139873 0.29250963510368 15.999 > 21 22 O 0.68290151275328 0.55523777860127 0.79250963510368 15.999 > 22 23 O 0.55523777860127 0.70749036489632 0.18290151275328 15.999 > 23 24 O 0.55523777860127 0.79250963510368 0.68290151275328 15.999 > 24 25 O 0.44476222139873 0.20749036489632 0.31709848724672 15.999 > 25 26 O 0.44476222139873 0.29250963510368 0.81709848724672 15.999 > 26 27 O 0.31709848724672 0.44476222139873 0.20749036489632 15.999 > 27 28 O 0.31709848724672 0.05523777860127 0.70749036489632 15.999 > 28 29 O 0.29250963510368 0.68290151275328 0.94476222139873 15.999 > 29 30 O 0.29250963510368 0.81709848724672 0.44476222139873 15.999 > 30 31 O 0.20749036489632 0.18290151275328 0.94476222139873 15.999 > 31 32 O 0.20749036489632 0.31709848724672 0.44476222139873 15.999 > 32 33 O 0.18290151275328 0.55523777860127 0.70749036489632 15.999 > 33 34 O 0.18290151275328 0.94476222139873 0.20749036489632 15.999 > 34 35 O 0.05523777860127 0.70749036489632 0.31709848724672 15.999 > 35 36 O 0.05523777860127 0.79250963510368 0.81709848724672 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8188050 0.0000000 0.0000000 0.0000000 2.8188050 0.0000000 0.0000000 0.0000000 2.8188050 -------------------------- Born effective charges -------------------------- 1 Zn 2.6285035 0.0256993 -0.3157937 0.3157937 2.6285035 0.0256993 -0.0256993 0.3157937 2.6285035 2 Zn 2.6285035 -0.0256993 -0.3157937 -0.3157937 2.6285035 -0.0256993 -0.0256993 -0.3157937 2.6285035 3 Zn 2.6285035 0.0256993 0.3157937 0.3157937 2.6285035 -0.0256993 0.0256993 -0.3157937 2.6285035 4 Zn 2.6285035 -0.0256993 0.3157937 -0.3157937 2.6285035 0.0256993 0.0256993 0.3157937 2.6285035 5 N 2.0553732 0.4786480 1.4025789 1.4025789 2.0553732 -0.4786480 0.4786480 -1.4025789 2.0553732 6 N 2.0553732 -0.4786480 1.4025789 -1.4025789 2.0553732 0.4786480 0.4786480 1.4025789 2.0553732 7 N 2.0553732 0.4786480 -1.4025789 1.4025789 2.0553732 0.4786480 -0.4786480 1.4025789 2.0553732 8 N 2.0553732 -0.4786480 -1.4025789 -1.4025789 2.0553732 -0.4786480 -0.4786480 -1.4025789 2.0553732 9 N 2.0553732 0.4786480 -1.4025789 1.4025789 2.0553732 0.4786480 -0.4786480 1.4025789 2.0553732 10 N 2.0553732 -0.4786480 -1.4025789 -1.4025789 2.0553732 -0.4786480 -0.4786480 -1.4025789 2.0553732 11 N 2.0553732 -0.4786480 1.4025789 -1.4025789 2.0553732 0.4786480 0.4786480 1.4025789 2.0553732 12 N 2.0553732 0.4786480 1.4025789 1.4025789 2.0553732 -0.4786480 0.4786480 -1.4025789 2.0553732 13 O -1.2643938 0.7423564 -0.1449398 1.0156529 -1.4556295 -0.1992392 0.0789319 -0.3911337 -0.6496016 14 O -1.2643938 -0.7423564 -0.1449398 -1.0156529 -1.4556295 0.1992392 0.0789319 0.3911337 -0.6496016 15 O -0.6496016 -0.0789319 -0.3911337 0.1449398 -1.2643938 -0.7423564 -0.1992392 -1.0156529 -1.4556295 16 O -0.6496016 0.0789319 -0.3911337 -0.1449398 -1.2643938 0.7423564 -0.1992392 1.0156529 -1.4556295 17 O -1.4556295 0.1992392 1.0156529 0.3911337 -0.6496016 -0.0789319 0.7423564 0.1449398 -1.2643938 18 O -1.4556295 -0.1992392 1.0156529 -0.3911337 -0.6496016 0.0789319 0.7423564 -0.1449398 -1.2643938 19 O -1.4556295 0.1992392 -1.0156529 0.3911337 -0.6496016 0.0789319 -0.7423564 -0.1449398 -1.2643938 20 O -1.4556295 -0.1992392 -1.0156529 -0.3911337 -0.6496016 -0.0789319 -0.7423564 0.1449398 -1.2643938 21 O -0.6496016 0.0789319 0.3911337 -0.1449398 -1.2643938 -0.7423564 0.1992392 -1.0156529 -1.4556295 22 O -0.6496016 -0.0789319 0.3911337 0.1449398 -1.2643938 0.7423564 0.1992392 1.0156529 -1.4556295 23 O -1.2643938 -0.7423564 0.1449398 -1.0156529 -1.4556295 -0.1992392 -0.0789319 -0.3911337 -0.6496016 24 O -1.2643938 0.7423564 0.1449398 1.0156529 -1.4556295 0.1992392 -0.0789319 0.3911337 -0.6496016 25 O -1.2643938 0.7423564 0.1449398 1.0156529 -1.4556295 0.1992392 -0.0789319 0.3911337 -0.6496016 26 O -1.2643938 -0.7423564 0.1449398 -1.0156529 -1.4556295 -0.1992392 -0.0789319 -0.3911337 -0.6496016 27 O -0.6496016 -0.0789319 0.3911337 0.1449398 -1.2643938 0.7423564 0.1992392 1.0156529 -1.4556295 28 O -0.6496016 0.0789319 0.3911337 -0.1449398 -1.2643938 -0.7423564 0.1992392 -1.0156529 -1.4556295 29 O -1.4556295 0.1992392 -1.0156529 0.3911337 -0.6496016 0.0789319 -0.7423564 -0.1449398 -1.2643938 30 O -1.4556295 -0.1992392 -1.0156529 -0.3911337 -0.6496016 -0.0789319 -0.7423564 0.1449398 -1.2643938 31 O -1.4556295 -0.1992392 1.0156529 -0.3911337 -0.6496016 0.0789319 0.7423564 -0.1449398 -1.2643938 32 O -1.4556295 0.1992392 1.0156529 0.3911337 -0.6496016 -0.0789319 0.7423564 0.1449398 -1.2643938 33 O -0.6496016 -0.0789319 -0.3911337 0.1449398 -1.2643938 -0.7423564 -0.1992392 -1.0156529 -1.4556295 34 O -0.6496016 0.0789319 -0.3911337 -0.1449398 -1.2643938 0.7423564 -0.1992392 1.0156529 -1.4556295 35 O -1.2643938 -0.7423564 -0.1449398 -1.0156529 -1.4556295 0.1992392 0.0789319 0.3911337 -0.6496016 36 O -1.2643938 0.7423564 -0.1449398 1.0156529 -1.4556295 -0.1992392 0.0789319 -0.3911337 -0.6496016 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzz) -0.00000000 (zyz) -0.00000000 (zzy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.55, Number of G-points: 305, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 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 2.000 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.225 ( 0.000 0.000 0.000) 0.000 2.225 ( 0.000 0.000 0.000) 0.000 2.225 ( 0.000 0.000 0.000) 0.000 2.893 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.180 ( 0.000 0.000 0.000) 0.000 3.788 ( 0.000 0.000 0.000) 0.000 3.788 ( 0.000 0.000 0.000) 0.000 3.788 ( 0.000 0.000 0.000) 0.000 3.884 ( 0.000 0.000 0.000) 0.000 3.884 ( 0.000 0.000 0.000) 0.000 4.003 ( 0.000 0.000 0.000) 0.000 4.003 ( 0.000 0.000 0.000) 0.000 4.003 ( 0.000 0.000 0.000) 0.000 4.187 ( 0.000 0.000 0.000) 0.000 4.187 ( 0.000 0.000 0.000) 0.000 4.297 ( 0.000 0.000 0.000) 0.000 4.297 ( 0.000 0.000 0.000) 0.000 4.297 ( 0.000 0.000 0.000) 0.000 4.429 ( 0.000 0.000 0.000) 0.000 4.476 ( 0.000 0.000 0.000) 0.000 4.476 ( 0.000 0.000 0.000) 0.000 4.476 ( 0.000 0.000 0.000) 0.000 4.659 ( 0.000 0.000 0.000) 0.000 4.659 ( 0.000 0.000 0.000) 0.000 4.659 ( 0.000 0.000 0.000) 0.000 5.395 ( 0.000 0.000 0.000) 0.000 5.395 ( 0.000 0.000 0.000) 0.000 5.395 ( 0.000 0.000 0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.960 ( 0.000 0.000 0.000) 0.000 5.960 ( 0.000 0.000 0.000) 0.000 6.169 ( 0.000 0.000 0.000) 0.000 6.169 ( 0.000 0.000 0.000) 0.000 6.169 ( 0.000 0.000 0.000) 0.000 6.653 ( 0.000 0.000 0.000) 0.000 6.653 ( 0.000 0.000 0.000) 0.000 6.714 ( 0.000 0.000 0.000) 0.000 6.714 ( 0.000 0.000 0.000) 0.000 6.714 ( 0.000 0.000 0.000) 0.000 7.607 ( 0.000 0.000 0.000) 0.000 7.607 ( 0.000 0.000 0.000) 0.000 7.607 ( 0.000 0.000 0.000) 0.000 7.675 ( 0.000 0.000 0.000) 0.000 7.675 ( 0.000 0.000 0.000) 0.000 7.675 ( 0.000 0.000 0.000) 0.000 8.234 ( 0.000 0.000 0.000) 0.000 8.672 ( 0.000 0.000 0.000) 0.000 8.672 ( 0.000 0.000 0.000) 0.000 8.672 ( 0.000 0.000 0.000) 0.000 9.117 ( 0.000 0.000 0.000) 0.000 21.822 ( 0.000 0.000 0.000) 0.000 21.822 ( 0.000 0.000 0.000) 0.000 21.876 ( 0.000 0.000 0.000) 0.000 21.876 ( 0.000 0.000 0.000) 0.000 21.978 ( 0.000 0.000 0.000) 0.000 21.978 ( 0.000 0.000 0.000) 0.000 21.978 ( 0.000 0.000 0.000) 0.000 21.984 ( 0.000 0.000 0.000) 0.000 21.984 ( 0.000 0.000 0.000) 0.000 21.984 ( 0.000 0.000 0.000) 0.000 22.075 ( 0.000 0.000 0.000) 0.000 22.075 ( 0.000 0.000 0.000) 0.000 22.075 ( 0.000 0.000 0.000) 0.000 22.232 ( 0.000 0.000 0.000) 0.000 22.232 ( 0.000 0.000 0.000) 0.000 22.232 ( 0.000 0.000 0.000) 0.000 22.922 ( 0.000 0.000 0.000) 0.000 22.922 ( 0.000 0.000 0.000) 0.000 22.922 ( 0.000 0.000 0.000) 0.000 22.963 ( 0.000 0.000 0.000) 0.000 22.984 ( 0.000 0.000 0.000) 0.000 22.984 ( 0.000 0.000 0.000) 0.000 22.984 ( 0.000 0.000 0.000) 0.000 23.000 ( 0.000 0.000 0.000) 0.000 32.844 ( 0.000 0.000 0.000) 0.000 32.844 ( 0.000 0.000 0.000) 0.000 32.844 ( 0.000 0.000 0.000) 0.000 32.904 ( 0.000 0.000 0.000) 0.000 32.904 ( 0.000 0.000 0.000) 0.000 32.904 ( 0.000 0.000 0.000) 0.000 33.214 ( 0.000 0.000 0.000) 0.000 33.238 ( 0.000 0.000 0.000) 0.000 40.888 ( 0.000 0.000 0.000) 0.000 40.888 ( 0.000 0.000 0.000) 0.000 41.451 ( 0.000 0.000 0.000) 0.000 41.451 ( 0.000 0.000 0.000) 0.000 41.451 ( 0.000 0.000 0.000) 0.000 42.007 ( 0.000 0.000 0.000) 0.000 42.007 ( 0.000 0.000 0.000) 0.000 42.007 ( 0.000 0.000 0.000) 0.000 42.882 ( 0.000 0.000 0.000) 0.000 42.882 ( 0.000 0.000 0.000) 0.000 43.025 ( 0.000 0.000 0.000) 0.000 43.025 ( 0.000 0.000 0.000) 0.000 43.025 ( 0.000 0.000 0.000) 0.000 44.157 ( 0.000 0.000 0.000) 0.000 44.157 ( 0.000 0.000 0.000) 0.000 44.157 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.303 ( 16.305 0.000 0.000) 16.305 0.516 ( 26.863 0.000 0.000) 26.863 0.856 ( 44.298 0.000 0.000) 44.298 1.930 ( -7.520 0.000 0.000) 7.520 2.076 ( 7.764 0.000 0.000) 7.764 2.289 ( 6.608 0.000 0.000) 6.608 2.328 ( 10.341 0.000 0.000) 10.341 2.358 ( -5.274 0.000 0.000) 5.274 2.946 ( 5.268 0.000 0.000) 5.268 3.123 ( -1.665 0.000 0.000) 1.665 3.137 ( -0.799 0.000 0.000) 0.799 3.165 ( 3.286 0.000 0.000) 3.286 3.199 ( 1.653 0.000 0.000) 1.653 3.520 ( -15.135 0.000 0.000) 15.135 3.780 ( -1.245 0.000 0.000) 1.245 3.827 ( -4.961 0.000 0.000) 4.961 3.855 ( 6.562 0.000 0.000) 6.562 3.941 ( -5.352 0.000 0.000) 5.352 3.968 ( -4.138 0.000 0.000) 4.138 4.165 ( 15.859 0.000 0.000) 15.859 4.175 ( -1.674 0.000 0.000) 1.674 4.208 ( -0.554 0.000 0.000) 0.554 4.327 ( 1.557 0.000 0.000) 1.557 4.348 ( -2.566 0.000 0.000) 2.566 4.349 ( 6.784 0.000 0.000) 6.784 4.380 ( 1.047 0.000 0.000) 1.047 4.382 ( 0.915 0.000 0.000) 0.915 4.415 ( -0.119 0.000 0.000) 0.119 4.450 ( -2.067 0.000 0.000) 2.067 4.659 ( 0.059 0.000 0.000) 0.059 4.669 ( 0.814 0.000 0.000) 0.814 4.714 ( 2.608 0.000 0.000) 2.608 4.784 ( -2.206 0.000 0.000) 2.206 5.176 ( -14.468 0.000 0.000) 14.468 5.357 ( -2.263 0.000 0.000) 2.263 5.417 ( 1.888 0.000 0.000) 1.888 5.469 ( -4.399 0.000 0.000) 4.399 5.522 ( -0.054 0.000 0.000) 0.054 5.656 ( 6.349 0.000 0.000) 6.349 5.938 ( -2.518 0.000 0.000) 2.518 5.991 ( 2.699 0.000 0.000) 2.699 6.123 ( -3.160 0.000 0.000) 3.160 6.178 ( 1.035 0.000 0.000) 1.035 6.564 ( -6.108 0.000 0.000) 6.108 6.649 ( -0.265 0.000 0.000) 0.265 6.727 ( 0.823 0.000 0.000) 0.823 6.736 ( 2.260 0.000 0.000) 2.260 6.782 ( 4.087 0.000 0.000) 4.087 7.388 ( -4.426 0.000 0.000) 4.426 7.495 ( -7.993 0.000 0.000) 7.993 7.581 ( -1.047 0.000 0.000) 1.047 7.699 ( 2.445 0.000 0.000) 2.445 7.716 ( -1.457 0.000 0.000) 1.457 7.756 ( 6.667 0.000 0.000) 6.667 7.782 ( 7.111 0.000 0.000) 7.111 8.266 ( 3.233 0.000 0.000) 3.233 8.630 ( -5.472 0.000 0.000) 5.472 8.655 ( -1.732 0.000 0.000) 1.732 8.656 ( -1.398 0.000 0.000) 1.398 9.082 ( -3.638 0.000 0.000) 3.638 21.807 ( -1.117 0.000 0.000) 1.117 21.826 ( 0.407 0.000 0.000) 0.407 21.853 ( -1.699 0.000 0.000) 1.699 21.885 ( 0.888 0.000 0.000) 0.888 21.935 ( -2.473 0.000 0.000) 2.473 21.940 ( -2.533 0.000 0.000) 2.533 21.967 ( -2.330 0.000 0.000) 2.330 22.012 ( 3.048 0.000 0.000) 3.048 22.023 ( 2.105 0.000 0.000) 2.105 22.025 ( 3.191 0.000 0.000) 3.191 22.061 ( -1.257 0.000 0.000) 1.257 22.084 ( 0.964 0.000 0.000) 0.964 22.099 ( 1.887 0.000 0.000) 1.887 22.227 ( -1.021 0.000 0.000) 1.021 22.234 ( 0.066 0.000 0.000) 0.066 22.239 ( 0.496 0.000 0.000) 0.496 22.922 ( 0.041 0.000 0.000) 0.041 22.924 ( 0.260 0.000 0.000) 0.260 22.938 ( -0.244 0.000 0.000) 0.244 22.966 ( 0.272 0.000 0.000) 0.272 22.980 ( -0.462 0.000 0.000) 0.462 22.984 ( -0.031 0.000 0.000) 0.031 22.986 ( 0.153 0.000 0.000) 0.153 23.001 ( 0.070 0.000 0.000) 0.070 32.827 ( -1.070 0.000 0.000) 1.070 32.851 ( 0.694 0.000 0.000) 0.694 32.862 ( 1.869 0.000 0.000) 1.869 32.895 ( -0.862 0.000 0.000) 0.862 32.906 ( 0.163 0.000 0.000) 0.163 32.942 ( 3.207 0.000 0.000) 3.207 33.197 ( -1.815 0.000 0.000) 1.815 33.229 ( -1.030 0.000 0.000) 1.030 40.911 ( 2.381 0.000 0.000) 2.381 40.972 ( 8.530 0.000 0.000) 8.530 41.413 ( -3.785 0.000 0.000) 3.785 41.490 ( 4.008 0.000 0.000) 4.008 41.996 ( -1.491 0.000 0.000) 1.491 42.001 ( -0.755 0.000 0.000) 0.755 42.048 ( 4.225 0.000 0.000) 4.225 42.827 ( -5.550 0.000 0.000) 5.550 42.865 ( -1.672 0.000 0.000) 1.672 42.991 ( -3.377 0.000 0.000) 3.377 42.991 ( -1.102 0.000 0.000) 1.102 42.997 ( -2.617 0.000 0.000) 2.617 44.159 ( 0.190 0.000 0.000) 0.190 44.161 ( 0.408 0.000 0.000) 0.408 44.165 ( 0.755 0.000 0.000) 0.755 44.222 ( -0.653 0.000 0.000) 0.653 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 18.381 0.000 0.000) 18.381 1.019 ( 25.753 0.000 0.000) 25.753 1.673 ( 40.566 0.000 0.000) 40.566 1.711 ( -15.079 0.000 0.000) 15.079 2.199 ( -11.229 0.000 0.000) 11.229 2.276 ( 12.550 0.000 0.000) 12.550 2.465 ( 11.382 0.000 0.000) 11.382 2.572 ( 13.186 0.000 0.000) 13.186 3.071 ( 6.777 0.000 0.000) 6.777 3.077 ( -3.546 0.000 0.000) 3.546 3.095 ( -3.273 0.000 0.000) 3.273 3.208 ( -4.485 0.000 0.000) 4.485 3.267 ( -8.200 0.000 0.000) 8.200 3.289 ( 9.882 0.000 0.000) 9.882 3.674 ( -12.716 0.000 0.000) 12.716 3.748 ( -2.038 0.000 0.000) 2.038 3.836 ( -5.215 0.000 0.000) 5.215 3.869 ( -3.557 0.000 0.000) 3.557 3.985 ( 4.128 0.000 0.000) 4.128 4.080 ( -7.668 0.000 0.000) 7.668 4.194 ( 0.319 0.000 0.000) 0.319 4.258 ( -1.832 0.000 0.000) 1.832 4.307 ( -2.145 0.000 0.000) 2.145 4.368 ( 0.865 0.000 0.000) 0.865 4.423 ( 6.048 0.000 0.000) 6.048 4.438 ( 0.744 0.000 0.000) 0.744 4.444 ( 2.766 0.000 0.000) 2.766 4.496 ( 4.696 0.000 0.000) 4.696 4.526 ( 9.596 0.000 0.000) 9.596 4.665 ( 0.598 0.000 0.000) 0.598 4.681 ( 0.265 0.000 0.000) 0.265 4.727 ( -0.058 0.000 0.000) 0.058 4.753 ( 0.172 0.000 0.000) 0.172 4.910 ( -12.644 0.000 0.000) 12.644 5.353 ( 2.337 0.000 0.000) 2.337 5.391 ( -2.771 0.000 0.000) 2.771 5.449 ( 1.235 0.000 0.000) 1.235 5.509 ( -0.719 0.000 0.000) 0.719 5.676 ( -4.028 0.000 0.000) 4.028 5.854 ( -6.455 0.000 0.000) 6.455 6.047 ( 2.939 0.000 0.000) 2.939 6.122 ( 3.547 0.000 0.000) 3.547 6.193 ( -0.233 0.000 0.000) 0.233 6.447 ( -5.990 0.000 0.000) 5.990 6.649 ( 0.476 0.000 0.000) 0.476 6.729 ( -0.708 0.000 0.000) 0.708 6.807 ( 5.485 0.000 0.000) 5.485 6.859 ( 4.369 0.000 0.000) 4.369 7.272 ( -7.390 0.000 0.000) 7.390 7.321 ( -9.995 0.000 0.000) 9.995 7.579 ( 0.731 0.000 0.000) 0.731 7.680 ( -2.153 0.000 0.000) 2.153 7.767 ( 4.582 0.000 0.000) 4.582 7.904 ( 4.664 0.000 0.000) 4.664 7.907 ( 8.965 0.000 0.000) 8.965 8.346 ( 4.856 0.000 0.000) 4.856 8.487 ( -9.210 0.000 0.000) 9.210 8.607 ( -3.250 0.000 0.000) 3.250 8.641 ( 0.610 0.000 0.000) 0.610 8.982 ( -6.630 0.000 0.000) 6.630 21.794 ( -0.118 0.000 0.000) 0.118 21.828 ( -0.824 0.000 0.000) 0.824 21.836 ( 0.610 0.000 0.000) 0.610 21.888 ( -2.386 0.000 0.000) 2.386 21.896 ( -1.996 0.000 0.000) 1.996 21.909 ( 1.599 0.000 0.000) 1.599 21.909 ( -3.315 0.000 0.000) 3.315 22.024 ( -1.919 0.000 0.000) 1.919 22.069 ( 2.170 0.000 0.000) 2.170 22.073 ( 2.909 0.000 0.000) 2.909 22.092 ( 3.478 0.000 0.000) 3.478 22.114 ( 2.357 0.000 0.000) 2.357 22.128 ( 0.973 0.000 0.000) 0.973 22.201 ( -1.711 0.000 0.000) 1.711 22.229 ( -0.648 0.000 0.000) 0.648 22.241 ( -0.412 0.000 0.000) 0.412 22.923 ( 0.085 0.000 0.000) 0.085 22.931 ( 0.487 0.000 0.000) 0.487 22.933 ( -0.269 0.000 0.000) 0.269 22.969 ( -0.659 0.000 0.000) 0.659 22.972 ( 0.306 0.000 0.000) 0.306 22.983 ( -0.075 0.000 0.000) 0.075 22.990 ( 0.250 0.000 0.000) 0.250 23.001 ( -0.050 0.000 0.000) 0.050 32.815 ( -0.082 0.000 0.000) 0.082 32.869 ( 1.062 0.000 0.000) 1.062 32.873 ( -1.393 0.000 0.000) 1.393 32.906 ( 0.427 0.000 0.000) 0.427 32.915 ( 3.000 0.000 0.000) 3.000 33.011 ( 3.863 0.000 0.000) 3.863 33.147 ( -3.343 0.000 0.000) 3.343 33.199 ( -2.080 0.000 0.000) 2.080 40.977 ( 4.446 0.000 0.000) 4.446 41.195 ( 14.252 0.000 0.000) 14.252 41.318 ( -5.947 0.000 0.000) 5.947 41.599 ( 7.160 0.000 0.000) 7.160 41.930 ( -6.009 0.000 0.000) 6.009 41.970 ( -2.710 0.000 0.000) 2.710 42.161 ( 7.355 0.000 0.000) 7.355 42.684 ( -8.997 0.000 0.000) 8.997 42.827 ( -1.961 0.000 0.000) 1.961 42.911 ( -4.521 0.000 0.000) 4.521 42.943 ( -2.570 0.000 0.000) 2.570 42.962 ( -1.786 0.000 0.000) 1.786 44.164 ( 0.364 0.000 0.000) 0.364 44.171 ( 0.597 0.000 0.000) 0.597 44.180 ( 0.642 0.000 0.000) 0.642 44.205 ( -0.969 0.000 0.000) 0.969 ======================= Grid point 3 (4/24) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 19.967 0.000 0.000) 19.967 1.378 ( -19.194 0.000 0.000) 19.194 1.489 ( 23.199 0.000 0.000) 23.199 1.888 ( -17.909 0.000 0.000) 17.909 2.420 ( 33.491 0.000 0.000) 33.491 2.526 ( 12.670 0.000 0.000) 12.670 2.701 ( -2.887 0.000 0.000) 2.887 2.706 ( 13.182 0.000 0.000) 13.182 2.928 ( -15.205 0.000 0.000) 15.205 2.982 ( -13.734 0.000 0.000) 13.734 3.085 ( 4.059 0.000 0.000) 4.059 3.150 ( 0.181 0.000 0.000) 0.181 3.249 ( 1.753 0.000 0.000) 1.753 3.374 ( -13.419 0.000 0.000) 13.419 3.520 ( 13.137 0.000 0.000) 13.137 3.728 ( -7.449 0.000 0.000) 7.449 3.765 ( 3.054 0.000 0.000) 3.054 3.824 ( -2.493 0.000 0.000) 2.493 3.946 ( -4.648 0.000 0.000) 4.648 3.950 ( -4.547 0.000 0.000) 4.547 4.224 ( 2.832 0.000 0.000) 2.832 4.271 ( 2.522 0.000 0.000) 2.522 4.284 ( -2.327 0.000 0.000) 2.327 4.332 ( -3.275 0.000 0.000) 3.275 4.476 ( 0.702 0.000 0.000) 0.702 4.480 ( 3.424 0.000 0.000) 3.424 4.496 ( 1.990 0.000 0.000) 1.990 4.504 ( -2.167 0.000 0.000) 2.167 4.662 ( 3.757 0.000 0.000) 3.757 4.677 ( 0.199 0.000 0.000) 0.199 4.678 ( -0.079 0.000 0.000) 0.079 4.728 ( -5.630 0.000 0.000) 5.630 4.763 ( 2.942 0.000 0.000) 2.942 4.785 ( 1.187 0.000 0.000) 1.187 5.383 ( 1.734 0.000 0.000) 1.734 5.412 ( 0.868 0.000 0.000) 0.868 5.478 ( 2.626 0.000 0.000) 2.626 5.533 ( 5.466 0.000 0.000) 5.466 5.565 ( -6.115 0.000 0.000) 6.115 5.697 ( -9.581 0.000 0.000) 9.581 6.102 ( 2.980 0.000 0.000) 2.980 6.160 ( -2.816 0.000 0.000) 2.816 6.222 ( 5.975 0.000 0.000) 5.975 6.335 ( -5.855 0.000 0.000) 5.855 6.670 ( 1.606 0.000 0.000) 1.606 6.704 ( -1.758 0.000 0.000) 1.758 6.945 ( 8.548 0.000 0.000) 8.548 6.964 ( 7.044 0.000 0.000) 7.044 7.115 ( -8.894 0.000 0.000) 8.894 7.128 ( -9.809 0.000 0.000) 9.809 7.603 ( 1.637 0.000 0.000) 1.637 7.639 ( -2.079 0.000 0.000) 2.079 7.863 ( 4.999 0.000 0.000) 4.999 7.933 ( -1.624 0.000 0.000) 1.624 8.092 ( 10.304 0.000 0.000) 10.304 8.294 ( -10.631 0.000 0.000) 10.631 8.442 ( 5.057 0.000 0.000) 5.057 8.534 ( -4.410 0.000 0.000) 4.410 8.702 ( 5.769 0.000 0.000) 5.769 8.840 ( -7.945 0.000 0.000) 7.945 21.806 ( 1.465 0.000 0.000) 1.465 21.825 ( 0.550 0.000 0.000) 0.550 21.847 ( -1.736 0.000 0.000) 1.736 21.848 ( -2.797 0.000 0.000) 2.797 21.849 ( 0.761 0.000 0.000) 0.761 21.867 ( -1.206 0.000 0.000) 1.206 21.944 ( 2.032 0.000 0.000) 2.032 21.984 ( -2.170 0.000 0.000) 2.170 22.112 ( 2.232 0.000 0.000) 2.232 22.114 ( 1.509 0.000 0.000) 1.509 22.133 ( -0.432 0.000 0.000) 0.432 22.143 ( 0.473 0.000 0.000) 0.473 22.170 ( 3.080 0.000 0.000) 3.080 22.174 ( 0.248 0.000 0.000) 0.248 22.207 ( -1.733 0.000 0.000) 1.733 22.219 ( -1.938 0.000 0.000) 1.938 22.925 ( 0.142 0.000 0.000) 0.142 22.929 ( -0.212 0.000 0.000) 0.212 22.942 ( 0.647 0.000 0.000) 0.647 22.955 ( -0.711 0.000 0.000) 0.711 22.977 ( 0.235 0.000 0.000) 0.235 22.981 ( -0.145 0.000 0.000) 0.145 22.995 ( 0.257 0.000 0.000) 0.257 22.999 ( -0.181 0.000 0.000) 0.181 32.823 ( 0.865 0.000 0.000) 0.865 32.845 ( -1.401 0.000 0.000) 1.401 32.889 ( 0.953 0.000 0.000) 0.953 32.903 ( -0.487 0.000 0.000) 0.487 32.990 ( 4.315 0.000 0.000) 4.315 33.073 ( -4.267 0.000 0.000) 4.267 33.085 ( 3.725 0.000 0.000) 3.725 33.150 ( -3.050 0.000 0.000) 3.050 41.077 ( 5.910 0.000 0.000) 5.910 41.197 ( -6.512 0.000 0.000) 6.512 41.486 ( 15.503 0.000 0.000) 15.503 41.749 ( 8.119 0.000 0.000) 8.119 41.756 ( -12.084 0.000 0.000) 12.084 41.888 ( -6.009 0.000 0.000) 6.009 42.320 ( 9.098 0.000 0.000) 9.098 42.501 ( -9.799 0.000 0.000) 9.799 42.805 ( 0.044 0.000 0.000) 0.044 42.835 ( -3.022 0.000 0.000) 3.022 42.915 ( -0.252 0.000 0.000) 0.252 42.929 ( -1.502 0.000 0.000) 1.502 44.173 ( 0.605 0.000 0.000) 0.605 44.182 ( 0.463 0.000 0.000) 0.463 44.186 ( 0.025 0.000 0.000) 0.025 44.187 ( -0.883 0.000 0.000) 0.883 ======================= Grid point 8 (5/24) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 22.510 7.686 0.000) 23.786 0.761 ( 10.777 26.987 0.000) 29.059 1.096 ( 29.527 26.278 0.000) 39.527 1.953 ( -1.237 -2.527 0.000) 2.813 2.046 ( 0.668 2.262 0.000) 2.359 2.339 ( 5.142 3.813 0.000) 6.402 2.383 ( 0.083 -2.186 0.000) 2.187 2.405 ( 6.973 10.264 0.000) 12.408 2.978 ( 3.288 3.176 0.000) 4.571 3.082 ( -3.953 -5.663 0.000) 6.906 3.154 ( 0.795 3.054 0.000) 3.156 3.196 ( 4.910 3.458 0.000) 6.006 3.233 ( 3.309 2.138 0.000) 3.940 3.496 ( -11.148 -2.207 0.000) 11.364 3.634 ( 4.732 -7.355 0.000) 8.746 3.822 ( -3.417 4.231 0.000) 5.438 3.906 ( -3.729 -5.068 0.000) 6.292 3.907 ( -4.873 1.749 0.000) 5.177 4.003 ( 2.111 -2.328 0.000) 3.143 4.170 ( -2.529 -0.922 0.000) 2.692 4.172 ( 5.713 -4.904 0.000) 7.529 4.206 ( -7.569 -8.177 0.000) 11.142 4.282 ( 0.119 3.654 0.000) 3.656 4.293 ( 4.143 6.499 0.000) 7.707 4.371 ( 3.317 2.261 0.000) 4.014 4.392 ( 1.523 5.508 0.000) 5.714 4.420 ( 5.909 3.033 0.000) 6.642 4.475 ( 2.544 -2.479 0.000) 3.553 4.501 ( 1.569 4.232 0.000) 4.513 4.641 ( -3.472 1.932 0.000) 3.973 4.658 ( -0.237 -0.729 0.000) 0.767 4.722 ( 3.369 0.640 0.000) 3.430 4.836 ( 0.915 2.044 0.000) 2.240 5.197 ( 1.598 -14.621 0.000) 14.708 5.211 ( -11.674 -0.140 0.000) 11.675 5.368 ( -3.536 1.100 0.000) 3.703 5.437 ( -5.370 -2.741 0.000) 6.029 5.647 ( 7.681 -1.145 0.000) 7.766 5.658 ( -0.084 5.705 0.000) 5.705 5.886 ( -4.934 -0.755 0.000) 4.991 5.959 ( 1.827 -2.287 0.000) 2.927 6.133 ( 0.660 -3.465 0.000) 3.527 6.262 ( 1.076 6.623 0.000) 6.710 6.527 ( -4.314 -5.716 0.000) 7.161 6.608 ( -1.652 -0.046 0.000) 1.653 6.712 ( -1.070 -1.624 0.000) 1.945 6.780 ( 3.985 1.200 0.000) 4.162 6.797 ( 1.406 2.554 0.000) 2.915 7.246 ( -8.733 -7.118 0.000) 11.266 7.492 ( -4.805 -1.163 0.000) 4.944 7.502 ( 0.955 -6.925 0.000) 6.990 7.682 ( -0.816 1.839 0.000) 2.012 7.722 ( 2.206 2.587 0.000) 3.400 7.836 ( 5.419 6.424 0.000) 8.404 7.877 ( 4.126 3.378 0.000) 5.333 8.292 ( 2.453 2.584 0.000) 3.562 8.582 ( -4.082 -3.861 0.000) 5.619 8.638 ( -1.860 -1.504 0.000) 2.392 8.652 ( -1.171 -2.098 0.000) 2.403 9.050 ( -3.349 -3.372 0.000) 4.752 21.803 ( -0.685 -0.644 0.000) 0.940 21.820 ( 0.006 -0.075 0.000) 0.075 21.836 ( -0.948 -1.794 0.000) 2.029 21.868 ( -1.165 0.053 0.000) 1.166 21.922 ( -1.824 -1.505 0.000) 2.365 21.934 ( -0.706 -1.480 0.000) 1.639 21.982 ( -2.813 1.550 0.000) 3.212 21.989 ( 2.107 -2.574 0.000) 3.326 22.033 ( 1.698 1.983 0.000) 2.611 22.044 ( 2.122 1.658 0.000) 2.693 22.069 ( -0.677 1.048 0.000) 1.248 22.106 ( 2.586 0.413 0.000) 2.619 22.112 ( 0.962 2.020 0.000) 2.237 22.223 ( -0.287 -0.458 0.000) 0.540 22.241 ( 0.122 0.537 0.000) 0.550 22.241 ( 0.170 -0.074 0.000) 0.186 22.923 ( 0.171 -0.020 0.000) 0.172 22.924 ( 0.028 0.247 0.000) 0.249 22.938 ( -0.110 -0.142 0.000) 0.179 22.969 ( 0.238 0.236 0.000) 0.335 22.976 ( -0.385 -0.386 0.000) 0.546 22.986 ( -0.037 0.147 0.000) 0.151 22.986 ( 0.165 -0.013 0.000) 0.165 23.002 ( 0.020 0.020 0.000) 0.028 32.830 ( -1.193 0.565 0.000) 1.320 32.840 ( 1.129 -1.204 0.000) 1.650 32.873 ( 0.790 2.013 0.000) 2.163 32.894 ( -0.034 -0.748 0.000) 0.749 32.941 ( 2.987 -0.091 0.000) 2.988 32.943 ( 0.123 3.281 0.000) 3.283 33.181 ( -1.617 -1.624 0.000) 2.292 33.220 ( -0.958 -0.961 0.000) 1.357 40.964 ( 4.060 3.877 0.000) 5.614 41.019 ( 6.459 6.783 0.000) 9.366 41.455 ( -3.541 4.268 0.000) 5.546 41.516 ( 7.415 -0.844 0.000) 7.463 41.965 ( -2.868 -0.899 0.000) 3.006 42.013 ( 2.818 -2.500 0.000) 3.767 42.074 ( 1.462 5.082 0.000) 5.288 42.789 ( -6.328 -3.503 0.000) 7.232 42.803 ( -3.078 -5.807 0.000) 6.573 42.952 ( -3.402 -1.676 0.000) 3.792 42.992 ( -0.388 -1.209 0.000) 1.270 42.994 ( -0.942 -2.085 0.000) 2.288 44.082 ( -2.889 -2.268 0.000) 3.673 44.127 ( -1.853 -1.079 0.000) 2.144 44.196 ( 1.534 1.391 0.000) 2.071 44.265 ( 1.166 0.105 0.000) 1.170 ======================= Grid point 9 (6/24) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 10.343 25.046 0.000) 27.098 1.034 ( 22.713 2.605 0.000) 22.862 1.774 ( 37.157 10.644 0.000) 38.652 1.818 ( -10.229 9.683 0.000) 14.086 2.158 ( 8.507 -8.107 0.000) 11.751 2.245 ( -10.503 4.657 0.000) 11.489 2.516 ( 6.721 -6.569 0.000) 9.398 2.581 ( 11.565 7.384 0.000) 13.722 3.013 ( -1.523 -5.628 0.000) 5.830 3.037 ( 1.424 0.887 0.000) 1.678 3.191 ( 3.361 6.873 0.000) 7.651 3.289 ( -0.662 4.563 0.000) 4.611 3.300 ( -6.162 3.076 0.000) 6.887 3.355 ( 11.273 6.278 0.000) 12.903 3.652 ( -15.667 -1.822 0.000) 15.772 3.671 ( -2.494 -0.370 0.000) 2.521 3.829 ( -3.511 -2.275 0.000) 4.184 3.900 ( 3.968 -1.810 0.000) 4.361 3.977 ( -2.257 0.572 0.000) 2.328 4.068 ( -4.597 -1.849 0.000) 4.955 4.116 ( -2.209 -3.291 0.000) 3.964 4.179 ( -3.158 -8.961 0.000) 9.501 4.377 ( 3.021 7.103 0.000) 7.718 4.410 ( 1.171 1.319 0.000) 1.764 4.424 ( 7.694 1.552 0.000) 7.849 4.476 ( 5.722 1.091 0.000) 5.825 4.505 ( 0.480 3.355 0.000) 3.389 4.518 ( 1.116 3.425 0.000) 3.602 4.567 ( 6.711 3.537 0.000) 7.586 4.599 ( 0.514 -1.842 0.000) 1.912 4.638 ( -1.069 -1.500 0.000) 1.842 4.762 ( 1.123 1.535 0.000) 1.902 4.829 ( -0.969 5.202 0.000) 5.292 4.971 ( -12.612 4.333 0.000) 13.335 5.218 ( 1.153 -14.273 0.000) 14.319 5.330 ( -4.483 -5.279 0.000) 6.925 5.342 ( 1.142 -1.037 0.000) 1.542 5.655 ( -5.780 -1.155 0.000) 5.894 5.662 ( 0.876 6.778 0.000) 6.835 5.855 ( -0.718 -0.759 0.000) 1.045 5.997 ( 2.293 -3.175 0.000) 3.917 6.130 ( -1.092 -5.486 0.000) 5.594 6.237 ( -0.993 9.300 0.000) 9.353 6.425 ( -5.592 -5.003 0.000) 7.503 6.591 ( -0.507 -1.563 0.000) 1.644 6.689 ( -2.083 -5.993 0.000) 6.344 6.827 ( 1.835 -0.886 0.000) 2.037 6.885 ( 7.317 3.628 0.000) 8.167 7.105 ( -6.932 -10.200 0.000) 12.333 7.383 ( -6.857 1.640 0.000) 7.050 7.536 ( 2.563 -4.608 0.000) 5.273 7.667 ( -1.026 0.616 0.000) 1.197 7.777 ( 3.453 2.038 0.000) 4.010 7.927 ( 1.380 1.620 0.000) 2.128 7.974 ( 8.601 5.626 0.000) 10.277 8.347 ( 3.116 0.178 0.000) 3.121 8.480 ( -6.697 -0.368 0.000) 6.707 8.586 ( -3.523 -1.832 0.000) 3.971 8.637 ( 0.809 -1.310 0.000) 1.539 8.958 ( -6.058 -2.597 0.000) 6.591 21.792 ( -0.127 -0.217 0.000) 0.251 21.823 ( -0.444 -0.877 0.000) 0.983 21.827 ( 0.538 -0.495 0.000) 0.731 21.850 ( -0.735 -1.979 0.000) 2.110 21.883 ( -2.107 -0.744 0.000) 2.234 21.905 ( -2.547 -0.388 0.000) 2.577 21.943 ( -0.615 1.553 0.000) 1.671 22.004 ( -0.971 -2.057 0.000) 2.274 22.068 ( 2.297 0.788 0.000) 2.429 22.088 ( 2.289 0.958 0.000) 2.481 22.092 ( 2.496 0.297 0.000) 2.514 22.134 ( 1.401 1.713 0.000) 2.213 22.143 ( 1.292 0.941 0.000) 1.598 22.209 ( -1.096 0.768 0.000) 1.339 22.239 ( -0.416 0.745 0.000) 0.853 22.240 ( -0.442 -0.259 0.000) 0.512 22.925 ( 0.058 0.208 0.000) 0.216 22.928 ( 0.245 -0.144 0.000) 0.284 22.936 ( 0.013 0.055 0.000) 0.056 22.966 ( -0.601 -0.264 0.000) 0.656 22.974 ( 0.287 0.193 0.000) 0.346 22.985 ( -0.070 0.141 0.000) 0.157 22.990 ( 0.229 -0.012 0.000) 0.229 23.001 ( -0.074 -0.038 0.000) 0.084 32.816 ( -0.251 0.328 0.000) 0.413 32.852 ( -0.305 -1.078 0.000) 1.120 32.892 ( 1.083 2.054 0.000) 2.322 32.906 ( 1.406 -0.714 0.000) 1.577 32.950 ( 0.788 3.070 0.000) 3.169 33.004 ( 3.346 -0.710 0.000) 3.420 33.138 ( -2.741 -0.923 0.000) 2.892 33.192 ( -1.917 -0.740 0.000) 2.055 41.039 ( 4.417 6.185 0.000) 7.600 41.224 ( 13.713 3.718 0.000) 14.208 41.365 ( -5.612 4.852 0.000) 7.419 41.663 ( 8.202 4.445 0.000) 9.328 41.890 ( -5.394 -1.083 0.000) 5.502 42.075 ( -1.987 7.413 0.000) 7.675 42.109 ( 6.889 -4.882 0.000) 8.443 42.629 ( -9.605 -5.196 0.000) 10.920 42.747 ( -2.548 -6.365 0.000) 6.856 42.868 ( -4.998 -2.694 0.000) 5.678 42.970 ( -1.344 -0.982 0.000) 1.665 42.972 ( -1.449 0.860 0.000) 1.684 44.056 ( -0.352 -5.706 0.000) 5.717 44.095 ( -1.473 -3.165 0.000) 3.492 44.222 ( 1.204 1.480 0.000) 1.908 44.271 ( -0.263 0.971 0.000) 1.006 ======================= Grid point 10 (7/24) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 13.018 15.314 0.000) 20.100 1.342 ( 2.042 1.217 0.000) 2.377 1.696 ( 5.218 15.755 0.000) 16.597 1.970 ( -16.449 8.309 0.000) 18.429 2.334 ( 9.349 -12.382 0.000) 15.515 2.415 ( 17.576 -3.826 0.000) 17.988 2.562 ( 8.869 -5.156 0.000) 10.259 2.818 ( 10.062 1.694 0.000) 10.203 2.995 ( -7.716 10.216 0.000) 12.803 3.037 ( 0.076 -6.473 0.000) 6.474 3.150 ( -6.921 11.392 0.000) 13.330 3.180 ( -7.489 -2.495 0.000) 7.893 3.301 ( 1.981 7.031 0.000) 7.304 3.371 ( -6.739 4.230 0.000) 7.956 3.602 ( 13.466 7.736 0.000) 15.530 3.668 ( 2.497 -4.547 0.000) 5.187 3.744 ( -5.109 -4.386 0.000) 6.733 3.830 ( -9.349 7.816 0.000) 12.185 4.006 ( 1.780 -0.617 0.000) 1.884 4.019 ( -0.728 2.928 0.000) 3.017 4.103 ( 0.108 -4.405 0.000) 4.407 4.119 ( -2.224 -6.886 0.000) 7.237 4.426 ( -0.191 -2.268 0.000) 2.276 4.426 ( 1.598 2.319 0.000) 2.816 4.459 ( -2.278 3.793 0.000) 4.424 4.477 ( -1.124 2.971 0.000) 3.176 4.521 ( 3.745 4.479 0.000) 5.838 4.574 ( 0.399 0.503 0.000) 0.642 4.631 ( 3.826 2.257 0.000) 4.442 4.665 ( 3.270 -1.442 0.000) 3.574 4.681 ( 1.945 0.990 0.000) 2.182 4.757 ( -9.109 3.891 0.000) 9.905 4.786 ( 1.616 1.293 0.000) 2.070 4.812 ( -0.955 3.548 0.000) 3.675 5.263 ( 2.742 -11.882 0.000) 12.194 5.287 ( -0.511 -7.845 0.000) 7.861 5.394 ( 4.361 -3.171 0.000) 5.392 5.515 ( -7.740 -3.881 0.000) 8.658 5.699 ( 3.245 8.928 0.000) 9.500 5.788 ( -5.363 6.488 0.000) 8.418 6.046 ( 2.570 -4.712 0.000) 5.367 6.095 ( -2.457 -5.775 0.000) 6.276 6.260 ( 2.935 2.458 0.000) 3.829 6.330 ( -4.250 -3.438 0.000) 5.467 6.593 ( 1.026 -4.922 0.000) 5.028 6.635 ( -3.059 -7.444 0.000) 8.048 6.878 ( 3.824 -3.818 0.000) 5.404 6.976 ( -6.259 -7.287 0.000) 9.606 7.050 ( 9.561 4.799 0.000) 10.697 7.231 ( -8.977 4.176 0.000) 9.901 7.590 ( 2.835 -1.822 0.000) 3.370 7.637 ( -2.049 0.065 0.000) 2.050 7.851 ( 4.097 0.248 0.000) 4.104 7.918 ( -2.414 -0.643 0.000) 2.498 8.150 ( 9.584 4.844 0.000) 10.739 8.329 ( -8.919 3.093 0.000) 9.440 8.417 ( 4.388 -2.053 0.000) 4.844 8.507 ( -4.682 -2.275 0.000) 5.206 8.701 ( 5.568 -0.709 0.000) 5.613 8.828 ( -7.207 -1.466 0.000) 7.355 21.802 ( 1.133 -0.511 0.000) 1.243 21.820 ( -0.029 -0.464 0.000) 0.465 21.836 ( -0.680 -1.812 0.000) 1.936 21.837 ( 0.463 -0.209 0.000) 0.508 21.848 ( -1.350 -0.705 0.000) 1.523 21.858 ( -1.799 0.115 0.000) 1.802 21.950 ( 1.037 0.459 0.000) 1.134 21.976 ( -1.560 -0.741 0.000) 1.727 22.110 ( 1.861 -0.041 0.000) 1.862 22.125 ( 0.582 -0.484 0.000) 0.756 22.127 ( 1.547 0.991 0.000) 1.837 22.151 ( -0.679 0.640 0.000) 0.933 22.169 ( 2.175 0.515 0.000) 2.235 22.194 ( -0.268 1.666 0.000) 1.687 22.222 ( -1.109 0.177 0.000) 1.124 22.225 ( -0.967 1.222 0.000) 1.558 22.927 ( 0.094 0.137 0.000) 0.166 22.929 ( -0.098 0.010 0.000) 0.099 22.942 ( 0.552 -0.047 0.000) 0.554 22.954 ( -0.658 -0.160 0.000) 0.678 22.979 ( 0.223 0.170 0.000) 0.280 22.983 ( -0.135 0.152 0.000) 0.203 22.994 ( 0.241 -0.044 0.000) 0.245 22.999 ( -0.182 -0.058 0.000) 0.191 32.820 ( 0.620 -0.017 0.000) 0.620 32.836 ( -1.016 -0.471 0.000) 1.120 32.911 ( 0.890 1.918 0.000) 2.115 32.922 ( -0.045 1.130 0.000) 1.131 32.988 ( 3.126 0.221 0.000) 3.134 33.042 ( -1.113 -1.941 0.000) 2.238 33.102 ( 0.839 0.686 0.000) 1.084 33.148 ( -2.680 -0.289 0.000) 2.696 41.136 ( 5.646 6.056 0.000) 8.280 41.250 ( -6.175 5.506 0.000) 8.273 41.501 ( 14.427 2.280 0.000) 14.606 41.743 ( -10.339 0.232 0.000) 10.341 41.829 ( 8.989 6.854 0.000) 11.304 41.988 ( -6.986 8.239 0.000) 10.802 42.262 ( 8.858 -5.949 0.000) 10.671 42.441 ( -9.801 -6.130 0.000) 11.560 42.728 ( 0.853 -5.668 0.000) 5.732 42.778 ( -4.043 -4.029 0.000) 5.708 42.949 ( -0.711 1.124 0.000) 1.330 42.949 ( -0.704 0.156 0.000) 0.721 44.058 ( 0.446 -6.150 0.000) 6.166 44.071 ( -0.969 -5.039 0.000) 5.131 44.243 ( 1.025 1.297 0.000) 1.653 44.260 ( -0.798 1.158 0.000) 1.407 ======================= Grid point 15 (8/24) ======================= q-point: ( 0.14 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 15.787 14.364 0.000) 21.344 1.195 ( 14.111 21.033 0.000) 25.328 1.741 ( 8.835 35.848 0.000) 36.921 1.772 ( 5.838 -13.772 0.000) 14.958 2.216 ( -4.774 12.490 0.000) 13.371 2.245 ( 4.134 -10.497 0.000) 11.282 2.478 ( -0.049 9.382 0.000) 9.382 2.612 ( 2.542 9.350 0.000) 9.689 2.953 ( -6.544 -7.380 0.000) 9.863 3.049 ( 1.317 3.586 0.000) 3.820 3.188 ( 5.527 1.360 0.000) 5.692 3.244 ( 3.495 -1.318 0.000) 3.735 3.347 ( 6.566 11.616 0.000) 13.343 3.441 ( 5.562 -4.413 0.000) 7.100 3.541 ( -0.280 -3.127 0.000) 3.140 3.795 ( -5.092 -4.969 0.000) 7.115 3.814 ( 3.090 -11.273 0.000) 11.689 3.897 ( -5.348 -0.772 0.000) 5.403 3.990 ( 8.682 -2.499 0.000) 9.034 4.067 ( -14.102 3.180 0.000) 14.456 4.070 ( -3.788 -5.121 0.000) 6.370 4.173 ( -3.073 2.947 0.000) 4.258 4.355 ( 7.080 -0.428 0.000) 7.092 4.400 ( -0.309 2.282 0.000) 2.303 4.419 ( 2.213 -2.430 0.000) 3.286 4.452 ( 3.782 1.554 0.000) 4.089 4.468 ( 1.107 4.567 0.000) 4.699 4.475 ( -1.830 1.697 0.000) 2.496 4.577 ( 3.378 4.681 0.000) 5.773 4.661 ( -0.149 1.176 0.000) 1.185 4.719 ( -0.555 6.514 0.000) 6.538 4.732 ( 3.584 0.187 0.000) 3.589 4.854 ( 6.014 0.629 0.000) 6.047 4.923 ( 1.175 -13.173 0.000) 13.225 5.198 ( -8.560 0.657 0.000) 8.585 5.389 ( -7.003 -2.174 0.000) 7.332 5.397 ( -4.033 1.960 0.000) 4.484 5.609 ( 9.429 -1.795 0.000) 9.598 5.677 ( 0.612 -3.522 0.000) 3.575 5.882 ( 1.074 -5.132 0.000) 5.244 5.929 ( -7.872 3.467 0.000) 8.601 6.102 ( -2.513 0.910 0.000) 2.673 6.297 ( 7.127 -3.551 0.000) 7.963 6.392 ( -5.507 -7.335 0.000) 9.172 6.637 ( -0.369 2.375 0.000) 2.403 6.719 ( -9.231 4.160 0.000) 10.125 6.771 ( 2.433 -1.446 0.000) 2.831 6.868 ( 1.876 4.492 0.000) 4.868 7.147 ( -10.446 -5.110 0.000) 11.629 7.341 ( 2.256 -9.595 0.000) 9.856 7.494 ( -4.409 2.042 0.000) 4.859 7.706 ( -0.078 -0.712 0.000) 0.717 7.796 ( 2.656 4.903 0.000) 5.576 7.950 ( 4.708 4.398 0.000) 6.443 7.955 ( 2.961 5.972 0.000) 6.666 8.354 ( 0.142 3.340 0.000) 3.343 8.473 ( -0.375 -7.194 0.000) 7.203 8.596 ( -1.269 -3.302 0.000) 3.537 8.621 ( -2.041 0.567 0.000) 2.118 8.956 ( -2.723 -6.298 0.000) 6.861 21.793 ( -0.195 -0.125 0.000) 0.232 21.810 ( -1.206 -0.708 0.000) 1.398 21.824 ( -0.570 0.319 0.000) 0.654 21.865 ( -1.812 -1.107 0.000) 2.123 21.889 ( -0.972 -1.656 0.000) 1.920 21.915 ( 0.029 0.229 0.000) 0.231 21.930 ( 1.746 -3.168 0.000) 3.617 21.996 ( -2.210 -0.385 0.000) 2.243 22.081 ( 1.180 2.066 0.000) 2.379 22.084 ( 1.130 2.362 0.000) 2.618 22.096 ( -0.833 2.055 0.000) 2.218 22.124 ( 2.316 1.669 0.000) 2.855 22.146 ( 1.068 1.503 0.000) 1.844 22.206 ( 0.495 -1.309 0.000) 1.399 22.235 ( 0.309 -0.637 0.000) 0.708 22.245 ( 0.254 -0.327 0.000) 0.414 22.924 ( 0.094 0.084 0.000) 0.126 22.931 ( -0.011 0.462 0.000) 0.462 22.934 ( 0.033 -0.234 0.000) 0.236 22.966 ( -0.263 -0.598 0.000) 0.654 22.974 ( 0.190 0.283 0.000) 0.341 22.985 ( 0.181 -0.083 0.000) 0.199 22.989 ( -0.048 0.247 0.000) 0.251 23.001 ( -0.037 -0.073 0.000) 0.082 32.826 ( 0.988 -0.222 0.000) 1.013 32.850 ( -1.196 1.467 0.000) 1.893 32.874 ( 0.186 -1.241 0.000) 1.255 32.914 ( 0.667 1.348 0.000) 1.504 32.945 ( 2.411 1.232 0.000) 2.708 33.011 ( 0.032 3.762 0.000) 3.762 33.136 ( -1.028 -2.962 0.000) 3.136 33.192 ( -0.765 -1.963 0.000) 2.107 41.046 ( 6.773 5.169 0.000) 8.520 41.224 ( 3.460 13.336 0.000) 13.778 41.442 ( 11.293 -5.760 0.000) 12.678 41.570 ( -2.874 7.614 0.000) 8.138 41.944 ( 1.699 -5.596 0.000) 5.848 41.946 ( -2.252 -1.742 0.000) 2.847 42.186 ( 2.020 6.448 0.000) 6.757 42.657 ( -2.716 -8.889 0.000) 9.294 42.732 ( -7.925 -1.781 0.000) 8.123 42.921 ( -3.278 -1.652 0.000) 3.671 42.937 ( -1.391 -3.028 0.000) 3.332 42.939 ( 1.127 -4.325 0.000) 4.469 44.082 ( -5.130 1.581 0.000) 5.368 44.124 ( -3.030 0.781 0.000) 3.129 44.207 ( 1.065 -0.288 0.000) 1.104 44.238 ( 1.028 -2.438 0.000) 2.646 ======================= Grid point 16 (9/24) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 18.831 9.703 0.000) 21.184 1.398 ( 6.708 21.143 0.000) 22.182 1.897 ( 5.985 -7.902 0.000) 9.913 2.062 ( 22.202 16.714 0.000) 27.790 2.134 ( -2.999 10.744 0.000) 11.155 2.302 ( 0.179 -6.085 0.000) 6.087 2.422 ( -4.754 6.764 0.000) 8.267 2.667 ( 4.189 0.845 0.000) 4.273 2.883 ( -1.259 -7.625 0.000) 7.728 3.107 ( 3.835 5.319 0.000) 6.558 3.272 ( 2.304 1.950 0.000) 3.018 3.333 ( 4.033 1.470 0.000) 4.292 3.392 ( 0.711 5.184 0.000) 5.232 3.537 ( 12.149 12.487 0.000) 17.421 3.611 ( -12.684 -1.990 0.000) 12.840 3.722 ( 6.918 -13.823 0.000) 15.457 3.790 ( -11.359 7.551 0.000) 13.640 3.812 ( -3.863 -1.736 0.000) 4.235 3.904 ( 5.499 -4.892 0.000) 7.360 4.032 ( -0.568 -2.174 0.000) 2.247 4.101 ( -2.492 3.685 0.000) 4.448 4.102 ( 1.703 -1.329 0.000) 2.160 4.385 ( -2.172 -4.038 0.000) 4.585 4.447 ( 1.852 0.171 0.000) 1.860 4.464 ( 0.653 -0.945 0.000) 1.148 4.485 ( -1.278 3.651 0.000) 3.869 4.508 ( 5.800 -0.941 0.000) 5.875 4.545 ( 5.539 -1.624 0.000) 5.772 4.644 ( 4.321 2.396 0.000) 4.941 4.665 ( 2.022 2.917 0.000) 3.549 4.686 ( -3.044 8.154 0.000) 8.704 4.780 ( 1.759 1.232 0.000) 2.148 4.928 ( 1.751 4.977 0.000) 5.276 4.961 ( 3.496 -11.011 0.000) 11.553 5.041 ( -8.260 3.545 0.000) 8.988 5.235 ( -7.428 -4.144 0.000) 8.506 5.346 ( -0.997 2.217 0.000) 2.431 5.667 ( -8.608 2.590 0.000) 8.989 5.723 ( 4.560 -1.147 0.000) 4.702 5.809 ( 2.502 -3.100 0.000) 3.984 5.928 ( 1.383 -4.273 0.000) 4.492 6.031 ( -4.211 -3.757 0.000) 5.644 6.258 ( -7.874 -10.127 0.000) 12.828 6.414 ( 4.936 -3.241 0.000) 5.905 6.485 ( -13.873 -1.879 0.000) 14.000 6.624 ( -1.524 3.286 0.000) 3.622 6.784 ( -0.190 -2.941 0.000) 2.947 6.967 ( 7.973 4.892 0.000) 9.354 6.972 ( -7.358 -4.874 0.000) 8.826 7.410 ( 4.854 -8.193 0.000) 9.523 7.415 ( -4.669 2.802 0.000) 5.445 7.680 ( -2.436 -1.011 0.000) 2.638 7.854 ( 3.238 5.705 0.000) 6.560 7.982 ( -0.128 5.072 0.000) 5.073 8.071 ( 7.626 3.376 0.000) 8.340 8.345 ( -0.226 -1.080 0.000) 1.103 8.476 ( -1.383 -0.052 0.000) 1.384 8.565 ( -3.810 0.508 0.000) 3.844 8.581 ( 1.419 -4.015 0.000) 4.259 8.882 ( -4.948 -5.395 0.000) 7.321 21.787 ( -0.164 -0.101 0.000) 0.193 21.797 ( -0.140 -1.063 0.000) 1.073 21.824 ( 0.301 -0.119 0.000) 0.324 21.831 ( -1.586 -0.899 0.000) 1.823 21.865 ( -1.416 -0.760 0.000) 1.607 21.902 ( -1.449 0.355 0.000) 1.492 21.953 ( 0.464 -2.907 0.000) 2.944 21.961 ( -1.174 0.140 0.000) 1.182 22.095 ( 0.792 1.551 0.000) 1.742 22.107 ( 1.411 1.316 0.000) 1.930 22.116 ( 2.069 1.924 0.000) 2.825 22.158 ( 1.131 0.777 0.000) 1.372 22.164 ( 0.775 1.324 0.000) 1.534 22.217 ( 0.581 -0.318 0.000) 0.662 22.233 ( -0.603 -0.291 0.000) 0.670 22.247 ( -0.086 -0.083 0.000) 0.120 22.927 ( 0.205 0.039 0.000) 0.209 22.931 ( -0.019 0.386 0.000) 0.387 22.935 ( 0.122 -0.126 0.000) 0.175 22.959 ( -0.456 -0.453 0.000) 0.643 22.979 ( 0.256 0.248 0.000) 0.356 22.988 ( -0.076 0.232 0.000) 0.245 22.989 ( 0.214 -0.080 0.000) 0.229 23.000 ( -0.109 -0.107 0.000) 0.153 32.833 ( -0.517 1.511 0.000) 1.597 32.841 ( 0.209 -0.116 0.000) 0.239 32.887 ( 1.348 -1.179 0.000) 1.791 32.929 ( 0.779 1.097 0.000) 1.345 32.992 ( 2.301 0.078 0.000) 2.302 33.013 ( 0.079 3.402 0.000) 3.403 33.112 ( -1.274 -1.747 0.000) 2.162 33.170 ( -1.502 -1.601 0.000) 2.196 41.186 ( 6.523 8.482 0.000) 10.700 41.353 ( 10.511 9.589 0.000) 14.228 41.496 ( -4.711 8.639 0.000) 9.840 41.688 ( 13.570 -2.525 0.000) 13.803 41.887 ( -4.123 -0.089 0.000) 4.124 42.001 ( 4.348 -6.201 0.000) 7.573 42.207 ( -0.642 5.322 0.000) 5.361 42.528 ( -11.339 -4.747 0.000) 12.293 42.624 ( -1.809 -4.910 0.000) 5.232 42.830 ( -5.714 -1.282 0.000) 5.856 42.916 ( -0.888 -4.057 0.000) 4.153 42.940 ( -0.768 -4.309 0.000) 4.377 44.008 ( -2.352 0.659 0.000) 2.442 44.065 ( -3.009 0.253 0.000) 3.019 44.219 ( 0.359 -1.656 0.000) 1.695 44.242 ( -0.337 -3.486 0.000) 3.503 ======================= Grid point 17 (10/24) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 9.598 8.932 0.000) 13.112 1.489 ( 2.854 16.612 0.000) 16.856 1.986 ( 5.509 8.552 0.000) 10.173 2.145 ( 4.047 -2.443 0.000) 4.727 2.168 ( -11.599 9.204 0.000) 14.808 2.234 ( -3.722 -9.111 0.000) 9.842 2.645 ( 25.141 9.886 0.000) 27.015 2.773 ( 5.882 -6.125 0.000) 8.492 2.858 ( -2.262 -9.818 0.000) 10.075 3.088 ( -16.459 -2.037 0.000) 16.585 3.239 ( 4.035 12.419 0.000) 13.058 3.364 ( -3.629 10.356 0.000) 10.973 3.460 ( 3.953 7.327 0.000) 8.325 3.471 ( 0.044 1.781 0.000) 1.781 3.583 ( -3.168 -6.516 0.000) 7.245 3.671 ( -5.522 0.830 0.000) 5.584 3.821 ( 10.027 10.710 0.000) 14.672 3.901 ( 9.650 -4.415 0.000) 10.612 3.960 ( -0.999 1.559 0.000) 1.851 4.001 ( -0.286 -3.851 0.000) 3.862 4.066 ( -5.006 1.062 0.000) 5.117 4.086 ( -4.448 2.060 0.000) 4.902 4.368 ( 0.508 -4.694 0.000) 4.721 4.378 ( -3.043 -5.332 0.000) 6.140 4.480 ( 0.424 0.961 0.000) 1.051 4.482 ( 1.077 0.655 0.000) 1.261 4.621 ( 1.259 1.937 0.000) 2.310 4.625 ( 1.359 -0.749 0.000) 1.552 4.626 ( 1.666 3.455 0.000) 3.835 4.675 ( -0.643 -1.934 0.000) 2.038 4.759 ( 5.163 6.378 0.000) 8.206 4.833 ( 4.380 4.911 0.000) 6.581 4.878 ( -7.868 7.075 0.000) 10.581 4.918 ( -3.227 6.966 0.000) 7.677 5.064 ( 6.397 -7.636 0.000) 9.961 5.145 ( -2.541 -6.214 0.000) 6.713 5.352 ( 2.056 0.384 0.000) 2.092 5.465 ( -9.732 0.136 0.000) 9.733 5.831 ( 4.961 4.104 0.000) 6.439 5.858 ( 1.225 -0.385 0.000) 1.284 5.950 ( 1.084 -4.735 0.000) 4.857 5.971 ( -1.641 -6.706 0.000) 6.904 6.139 ( -2.393 -14.444 0.000) 14.640 6.236 ( -11.077 -9.544 0.000) 14.621 6.497 ( 4.098 -0.911 0.000) 4.198 6.573 ( -3.649 1.956 0.000) 4.140 6.797 ( 1.915 -4.453 0.000) 4.848 6.860 ( -4.564 -5.275 0.000) 6.976 7.138 ( 9.261 4.697 0.000) 10.385 7.300 ( -7.416 3.850 0.000) 8.356 7.514 ( 5.626 -6.097 0.000) 8.296 7.613 ( -4.544 -3.546 0.000) 5.764 7.913 ( 2.841 6.115 0.000) 6.743 7.960 ( -1.945 5.628 0.000) 5.955 8.224 ( 7.958 1.453 0.000) 8.089 8.345 ( -2.607 -2.916 0.000) 3.912 8.421 ( -0.539 3.545 0.000) 3.586 8.482 ( -4.581 0.843 0.000) 4.658 8.659 ( 5.658 -3.613 0.000) 6.714 8.774 ( -6.097 -4.259 0.000) 7.438 21.791 ( 0.498 -0.502 0.000) 0.707 21.801 ( 0.046 -1.420 0.000) 1.421 21.809 ( -0.257 -0.736 0.000) 0.779 21.823 ( -0.773 -1.297 0.000) 1.510 21.849 ( 0.278 0.961 0.000) 1.001 21.869 ( -1.599 1.008 0.000) 1.891 21.950 ( -0.099 -0.634 0.000) 0.642 21.953 ( -0.254 -1.784 0.000) 1.802 22.117 ( 1.107 0.865 0.000) 1.405 22.126 ( 0.303 0.716 0.000) 0.777 22.155 ( 1.575 1.905 0.000) 2.472 22.168 ( -0.045 1.114 0.000) 1.115 22.179 ( 1.186 0.161 0.000) 1.196 22.211 ( -1.640 -0.282 0.000) 1.664 22.228 ( 0.643 0.544 0.000) 0.842 22.241 ( -0.567 0.295 0.000) 0.639 22.930 ( 0.070 0.111 0.000) 0.132 22.930 ( -0.026 0.264 0.000) 0.265 22.940 ( 0.422 -0.147 0.000) 0.447 22.949 ( -0.526 -0.289 0.000) 0.600 22.983 ( 0.206 0.227 0.000) 0.307 22.986 ( -0.126 0.223 0.000) 0.256 22.993 ( 0.213 -0.096 0.000) 0.234 22.997 ( -0.180 -0.115 0.000) 0.213 32.830 ( 0.154 1.151 0.000) 1.162 32.837 ( -0.422 0.528 0.000) 0.676 32.919 ( 1.637 -1.282 0.000) 2.079 32.937 ( -0.143 -0.061 0.000) 0.156 33.015 ( 0.216 2.404 0.000) 2.414 33.018 ( 0.235 0.159 0.000) 0.284 33.105 ( 0.878 -0.457 0.000) 0.990 33.136 ( -1.954 -0.984 0.000) 2.188 41.295 ( 5.406 10.199 0.000) 11.543 41.398 ( -5.373 9.696 0.000) 11.085 41.583 ( 12.042 5.795 0.000) 13.364 41.776 ( -7.886 2.521 0.000) 8.279 41.942 ( 12.724 3.315 0.000) 13.149 42.111 ( 7.322 -8.763 0.000) 11.420 42.138 ( -6.930 5.539 0.000) 8.872 42.296 ( -11.964 -7.548 0.000) 14.146 42.635 ( 2.890 -3.073 0.000) 4.218 42.719 ( -5.494 -1.642 0.000) 5.734 42.907 ( 0.109 -4.349 0.000) 4.350 42.920 ( -1.096 -4.286 0.000) 4.424 43.991 ( 0.342 -0.440 0.000) 0.558 44.015 ( -2.079 -0.426 0.000) 2.122 44.225 ( 0.309 -2.979 0.000) 2.995 44.233 ( -0.535 -3.699 0.000) 3.738 ======================= Grid point 22 (11/24) ======================= q-point: ( 0.14 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 11.395 17.981 0.000) 21.287 1.465 ( 8.474 -17.816 0.000) 19.729 1.589 ( 8.977 20.101 0.000) 22.014 1.943 ( 4.955 -16.119 0.000) 16.863 2.401 ( -0.945 25.911 0.000) 25.928 2.470 ( -4.665 13.058 0.000) 13.866 2.662 ( -3.622 -5.208 0.000) 6.344 2.666 ( -5.577 4.284 0.000) 7.033 2.828 ( -0.247 0.632 0.000) 0.679 3.122 ( 6.785 -15.769 0.000) 17.166 3.132 ( 4.360 5.787 0.000) 7.246 3.210 ( 4.857 -0.818 0.000) 4.925 3.354 ( 8.649 -1.685 0.000) 8.811 3.409 ( 2.224 -7.089 0.000) 7.430 3.590 ( 7.157 11.913 0.000) 13.898 3.716 ( -2.227 -3.345 0.000) 4.018 3.757 ( 1.887 4.831 0.000) 5.187 3.839 ( -6.634 -1.326 0.000) 6.765 3.880 ( 4.138 -6.810 0.000) 7.968 3.941 ( -1.909 -9.117 0.000) 9.315 4.216 ( -6.260 8.850 0.000) 10.840 4.270 ( 0.887 4.382 0.000) 4.471 4.321 ( 5.916 -1.967 0.000) 6.235 4.352 ( 0.198 -4.404 0.000) 4.409 4.402 ( -2.203 -0.651 0.000) 2.297 4.435 ( -3.999 -4.281 0.000) 5.858 4.497 ( -0.053 3.187 0.000) 3.188 4.527 ( 4.238 1.568 0.000) 4.519 4.644 ( -1.848 0.706 0.000) 1.979 4.663 ( -2.050 -2.427 0.000) 3.177 4.725 ( 3.990 0.552 0.000) 4.028 4.758 ( 3.681 -3.060 0.000) 4.787 4.841 ( 3.727 4.772 0.000) 6.055 4.879 ( 7.692 0.727 0.000) 7.727 5.253 ( -8.314 4.589 0.000) 9.496 5.339 ( -8.060 -3.590 0.000) 8.824 5.453 ( -1.672 4.413 0.000) 4.719 5.567 ( 0.749 -6.838 0.000) 6.879 5.627 ( 6.898 4.235 0.000) 8.095 5.751 ( 3.840 -7.681 0.000) 8.587 6.024 ( -7.011 6.319 0.000) 9.439 6.157 ( -6.273 4.465 0.000) 7.699 6.167 ( -0.604 -8.294 0.000) 8.316 6.261 ( -7.097 -6.281 0.000) 9.478 6.687 ( 1.162 2.644 0.000) 2.888 6.734 ( 1.578 -2.265 0.000) 2.760 6.856 ( -8.529 8.853 0.000) 12.293 6.980 ( 2.471 7.515 0.000) 7.911 7.022 ( -8.355 -7.949 0.000) 11.532 7.150 ( 2.737 -9.955 0.000) 10.325 7.564 ( -2.665 4.728 0.000) 5.427 7.654 ( -0.286 -4.225 0.000) 4.234 7.897 ( 3.336 5.304 0.000) 6.266 7.974 ( 4.019 -1.942 0.000) 4.464 8.104 ( 0.999 9.119 0.000) 9.174 8.285 ( -0.795 -9.360 0.000) 9.393 8.451 ( 1.118 3.943 0.000) 4.099 8.528 ( -0.663 -3.866 0.000) 3.923 8.682 ( -2.006 5.785 0.000) 6.123 8.819 ( -2.176 -7.748 0.000) 8.048 21.802 ( -0.421 1.075 0.000) 1.155 21.810 ( -1.224 0.665 0.000) 1.393 21.824 ( -0.910 -0.702 0.000) 1.149 21.833 ( -1.290 -1.675 0.000) 2.115 21.867 ( 0.113 -0.369 0.000) 0.386 21.881 ( 1.464 -1.726 0.000) 2.263 21.938 ( -0.605 1.765 0.000) 1.866 21.973 ( -1.112 -1.735 0.000) 2.061 22.115 ( 0.143 1.193 0.000) 1.202 22.121 ( 0.815 2.090 0.000) 2.243 22.126 ( -0.174 0.273 0.000) 0.324 22.150 ( 0.713 -0.148 0.000) 0.728 22.182 ( 0.875 2.442 0.000) 2.594 22.188 ( 1.234 0.434 0.000) 1.308 22.215 ( 0.665 -1.475 0.000) 1.618 22.225 ( 0.470 -1.766 0.000) 1.827 22.926 ( 0.087 0.150 0.000) 0.173 22.929 ( 0.081 -0.207 0.000) 0.222 22.941 ( -0.073 0.610 0.000) 0.614 22.954 ( -0.158 -0.662 0.000) 0.681 22.979 ( 0.168 0.233 0.000) 0.287 22.983 ( 0.172 -0.155 0.000) 0.231 22.994 ( -0.056 0.255 0.000) 0.261 22.999 ( -0.058 -0.186 0.000) 0.194 32.831 ( 0.761 0.681 0.000) 1.021 32.850 ( 0.465 -1.212 0.000) 1.299 32.881 ( -0.563 1.668 0.000) 1.760 32.909 ( 0.440 -1.128 0.000) 1.211 33.000 ( 0.986 3.668 0.000) 3.799 33.072 ( -0.100 -3.723 0.000) 3.724 33.082 ( -0.224 3.586 0.000) 3.593 33.145 ( -0.505 -2.912 0.000) 2.956 41.161 ( 8.319 6.781 0.000) 10.733 41.296 ( 9.410 -6.932 0.000) 11.687 41.520 ( 3.786 14.651 0.000) 15.132 41.730 ( -1.934 8.633 0.000) 8.846 41.780 ( 2.482 -11.642 0.000) 11.903 41.875 ( -1.302 -5.964 0.000) 6.104 42.319 ( -0.370 7.680 0.000) 7.689 42.481 ( -2.220 -9.163 0.000) 9.428 42.746 ( -4.873 3.303 0.000) 5.887 42.838 ( -0.564 -5.695 0.000) 5.723 42.893 ( -2.161 -0.738 0.000) 2.283 42.899 ( -2.986 -1.140 0.000) 3.197 44.126 ( -3.594 2.821 0.000) 4.569 44.151 ( -2.355 1.879 0.000) 3.013 44.184 ( -1.050 -3.100 0.000) 3.273 44.187 ( -0.587 -1.641 0.000) 1.743 ======================= Grid point 23 (12/24) ======================= q-point: ( 0.29 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 15.400 14.295 0.000) 21.012 1.666 ( 11.528 -14.267 0.000) 18.342 1.745 ( 5.450 16.016 0.000) 16.918 2.026 ( 2.351 -13.351 0.000) 13.557 2.386 ( -3.559 13.249 0.000) 13.719 2.415 ( 1.575 11.839 0.000) 11.944 2.577 ( -1.587 -1.956 0.000) 2.519 2.598 ( -2.224 -8.057 0.000) 8.358 2.873 ( 3.712 15.385 0.000) 15.827 3.206 ( 2.083 5.339 0.000) 5.730 3.270 ( 8.255 -17.344 0.000) 19.209 3.288 ( 2.529 -1.737 0.000) 3.068 3.437 ( 2.059 -0.544 0.000) 2.130 3.464 ( 2.682 -2.078 0.000) 3.392 3.617 ( -6.645 3.637 0.000) 7.575 3.724 ( -2.510 -6.299 0.000) 6.780 3.783 ( 9.693 11.938 0.000) 15.377 3.862 ( 6.799 1.969 0.000) 7.078 3.918 ( -1.964 -0.579 0.000) 2.048 3.958 ( 2.884 -6.074 0.000) 6.724 4.123 ( -0.480 6.709 0.000) 6.726 4.246 ( -3.030 9.068 0.000) 9.561 4.281 ( -3.920 -7.212 0.000) 8.208 4.404 ( -3.451 -6.554 0.000) 7.406 4.431 ( 3.385 -0.535 0.000) 3.427 4.457 ( 4.468 -3.350 0.000) 5.584 4.502 ( 3.946 0.039 0.000) 3.946 4.543 ( -5.587 -1.328 0.000) 5.743 4.616 ( 4.155 1.563 0.000) 4.439 4.688 ( 4.230 -2.600 0.000) 4.965 4.818 ( 5.689 2.207 0.000) 6.102 4.852 ( 6.033 -1.841 0.000) 6.307 4.865 ( -2.084 9.260 0.000) 9.491 4.979 ( 2.038 -1.420 0.000) 2.484 5.116 ( -5.462 3.885 0.000) 6.703 5.173 ( -8.033 -2.555 0.000) 8.430 5.445 ( 0.749 7.990 0.000) 8.025 5.618 ( 4.968 -8.770 0.000) 10.079 5.724 ( 0.603 2.544 0.000) 2.614 5.783 ( -1.957 -1.962 0.000) 2.772 5.883 ( -4.127 4.565 0.000) 6.154 6.012 ( -7.948 1.748 0.000) 8.138 6.093 ( -9.830 -6.620 0.000) 11.851 6.110 ( -5.878 -16.291 0.000) 17.319 6.680 ( -7.848 10.940 0.000) 13.464 6.684 ( -1.677 2.755 0.000) 3.225 6.732 ( -1.323 -2.457 0.000) 2.790 6.859 ( -7.619 -7.583 0.000) 10.749 7.081 ( 7.649 7.251 0.000) 10.540 7.241 ( 6.461 -9.136 0.000) 11.190 7.500 ( -4.390 5.739 0.000) 7.226 7.612 ( -3.962 -5.445 0.000) 6.734 7.974 ( 4.379 6.343 0.000) 7.708 8.072 ( 5.887 -3.192 0.000) 6.697 8.119 ( 0.294 8.512 0.000) 8.517 8.273 ( -0.413 -6.665 0.000) 6.677 8.484 ( 1.534 1.085 0.000) 1.879 8.517 ( 0.595 -2.376 0.000) 2.449 8.628 ( -3.602 5.842 0.000) 6.863 8.759 ( -3.986 -7.170 0.000) 8.203 21.791 ( -0.625 0.398 0.000) 0.741 21.793 ( -0.423 0.720 0.000) 0.835 21.808 ( -1.156 -1.256 0.000) 1.707 21.812 ( -0.530 -1.053 0.000) 1.179 21.868 ( 0.111 1.139 0.000) 1.144 21.902 ( 0.755 -2.310 0.000) 2.430 21.921 ( -1.229 1.440 0.000) 1.893 21.948 ( -1.288 -1.259 0.000) 1.801 22.122 ( 0.745 1.273 0.000) 1.475 22.138 ( 1.249 -0.066 0.000) 1.250 22.138 ( 0.887 1.765 0.000) 1.975 22.165 ( 0.755 -0.614 0.000) 0.973 22.195 ( 0.461 2.130 0.000) 2.179 22.210 ( 0.796 0.287 0.000) 0.846 22.224 ( 0.225 -0.763 0.000) 0.795 22.232 ( 0.224 -1.475 0.000) 1.492 22.929 ( 0.192 0.139 0.000) 0.238 22.932 ( 0.179 -0.172 0.000) 0.248 22.939 ( -0.139 0.502 0.000) 0.521 22.949 ( -0.290 -0.530 0.000) 0.604 22.983 ( 0.230 0.218 0.000) 0.317 22.987 ( 0.216 -0.156 0.000) 0.267 22.993 ( -0.097 0.240 0.000) 0.259 22.997 ( -0.116 -0.186 0.000) 0.219 32.846 ( 0.661 0.668 0.000) 0.940 32.864 ( 1.051 -1.145 0.000) 1.554 32.871 ( -0.502 2.299 0.000) 2.353 32.914 ( 0.028 -2.028 0.000) 2.028 33.023 ( 1.371 2.558 0.000) 2.902 33.072 ( 0.267 -2.410 0.000) 2.424 33.076 ( -0.452 3.176 0.000) 3.208 33.131 ( -0.982 -2.501 0.000) 2.687 41.352 ( 10.141 8.816 0.000) 13.437 41.490 ( 9.403 -2.095 0.000) 9.634 41.661 ( 11.735 6.584 0.000) 13.455 41.678 ( -3.437 9.864 0.000) 10.445 41.839 ( -2.573 -5.911 0.000) 6.446 41.853 ( 5.368 -9.762 0.000) 11.141 42.282 ( -4.203 4.380 0.000) 6.071 42.403 ( -6.742 -7.673 0.000) 10.214 42.659 ( -2.914 7.236 0.000) 7.800 42.817 ( -1.353 -8.137 0.000) 8.249 42.820 ( -4.779 0.340 0.000) 4.791 42.847 ( -2.530 -2.622 0.000) 3.644 44.062 ( -2.664 4.372 0.000) 5.120 44.100 ( -2.822 3.089 0.000) 4.184 44.156 ( -1.471 -5.135 0.000) 5.342 44.167 ( -1.341 -3.513 0.000) 3.760 ======================= Grid point 24 (13/24) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 10.859 11.743 0.000) 15.994 1.774 ( -2.315 13.223 0.000) 13.424 1.870 ( 9.275 -10.872 0.000) 14.291 2.005 ( -4.488 -11.410 0.000) 12.261 2.352 ( 0.400 13.732 0.000) 13.738 2.395 ( -3.109 10.930 0.000) 11.364 2.593 ( 1.367 -11.596 0.000) 11.677 2.604 ( 1.444 -10.883 0.000) 10.979 2.981 ( 8.288 18.465 0.000) 20.240 3.154 ( -7.750 7.797 0.000) 10.993 3.313 ( 0.941 -6.295 0.000) 6.365 3.338 ( -1.117 -17.137 0.000) 17.173 3.518 ( 4.202 4.812 0.000) 6.388 3.543 ( -0.733 8.322 0.000) 8.354 3.553 ( 7.406 1.569 0.000) 7.571 3.670 ( -3.481 -3.500 0.000) 4.936 3.885 ( 1.952 1.953 0.000) 2.761 3.942 ( 2.590 -1.924 0.000) 3.226 3.949 ( -1.745 0.965 0.000) 1.994 3.973 ( 4.145 2.540 0.000) 4.861 4.130 ( -1.201 5.086 0.000) 5.225 4.159 ( -7.542 5.069 0.000) 9.087 4.257 ( 0.453 -6.862 0.000) 6.876 4.268 ( -2.837 -5.818 0.000) 6.473 4.501 ( 2.920 1.483 0.000) 3.275 4.510 ( 0.931 1.966 0.000) 2.175 4.551 ( 4.105 -3.806 0.000) 5.598 4.579 ( 1.590 -5.092 0.000) 5.335 4.688 ( 3.682 5.198 0.000) 6.370 4.776 ( -5.757 9.249 0.000) 10.895 4.792 ( 6.421 -3.627 0.000) 7.375 4.924 ( -6.679 -4.288 0.000) 7.937 4.934 ( 6.071 4.284 0.000) 7.430 4.985 ( 7.175 -1.821 0.000) 7.403 5.037 ( -4.414 4.434 0.000) 6.256 5.078 ( -2.652 -0.744 0.000) 2.754 5.468 ( 2.061 11.870 0.000) 12.047 5.572 ( -9.359 11.273 0.000) 14.652 5.746 ( 7.500 -14.655 0.000) 16.463 5.793 ( 1.202 -6.639 0.000) 6.747 5.875 ( 0.913 -2.329 0.000) 2.502 5.892 ( -3.967 -0.182 0.000) 3.971 5.928 ( -5.950 -4.897 0.000) 7.707 5.956 ( -8.952 -13.430 0.000) 16.140 6.603 ( -0.420 8.285 0.000) 8.295 6.634 ( -2.890 4.116 0.000) 5.030 6.716 ( 0.181 -4.194 0.000) 4.198 6.750 ( -3.658 -6.671 0.000) 7.608 7.241 ( 8.572 6.332 0.000) 10.657 7.377 ( 7.422 -7.623 0.000) 10.639 7.392 ( -6.916 5.736 0.000) 8.985 7.511 ( -6.393 -6.407 0.000) 9.051 8.053 ( 3.627 7.718 0.000) 8.528 8.106 ( -1.778 8.592 0.000) 8.774 8.182 ( 5.199 -5.221 0.000) 7.368 8.255 ( -2.144 -6.489 0.000) 6.835 8.497 ( 1.475 4.105 0.000) 4.362 8.553 ( -3.901 5.781 0.000) 6.974 8.578 ( 4.600 -4.433 0.000) 6.389 8.672 ( -4.956 -6.180 0.000) 7.922 21.787 ( 0.074 -0.097 0.000) 0.122 21.788 ( -0.122 0.265 0.000) 0.291 21.794 ( -0.228 -0.716 0.000) 0.751 21.800 ( -0.628 -0.977 0.000) 1.161 21.875 ( 0.694 1.738 0.000) 1.871 21.895 ( -1.297 1.633 0.000) 2.085 21.913 ( 0.572 -2.149 0.000) 2.224 21.927 ( -0.918 -1.616 0.000) 1.859 22.140 ( 0.928 1.456 0.000) 1.726 22.149 ( 0.104 1.566 0.000) 1.569 22.166 ( 1.407 -1.030 0.000) 1.744 22.177 ( 0.294 -0.877 0.000) 0.925 22.200 ( 0.149 2.098 0.000) 2.103 22.209 ( -0.707 0.880 0.000) 1.129 22.228 ( 0.268 -0.651 0.000) 0.704 22.233 ( -0.161 -1.147 0.000) 1.158 22.933 ( 0.203 0.193 0.000) 0.280 22.936 ( -0.182 0.346 0.000) 0.391 22.937 ( 0.315 -0.205 0.000) 0.376 22.943 ( -0.356 -0.355 0.000) 0.503 22.987 ( 0.198 0.202 0.000) 0.283 22.991 ( -0.140 0.213 0.000) 0.255 22.991 ( 0.198 -0.152 0.000) 0.250 22.994 ( -0.165 -0.168 0.000) 0.236 32.856 ( 0.377 1.409 0.000) 1.459 32.862 ( -0.376 2.153 0.000) 2.186 32.887 ( 1.248 -1.814 0.000) 2.202 32.907 ( -0.765 -2.368 0.000) 2.488 33.048 ( 1.100 2.149 0.000) 2.414 33.065 ( -0.734 2.592 0.000) 2.694 33.085 ( 1.054 -1.587 0.000) 1.905 33.109 ( -1.298 -1.909 0.000) 2.308 41.505 ( 6.039 11.092 0.000) 12.629 41.602 ( -4.465 11.036 0.000) 11.905 41.656 ( 7.800 -1.670 0.000) 7.977 41.773 ( -4.560 -4.966 0.000) 6.742 41.929 ( 14.761 -0.753 0.000) 14.781 41.990 ( 9.075 -4.509 0.000) 10.133 42.154 ( -8.879 0.469 0.000) 8.891 42.212 ( -12.636 -3.485 0.000) 13.107 42.658 ( 2.368 5.612 0.000) 6.091 42.728 ( -4.557 2.626 0.000) 5.259 42.799 ( -0.347 -7.778 0.000) 7.786 42.808 ( -1.360 -5.306 0.000) 5.477 44.034 ( -0.168 4.463 0.000) 4.467 44.052 ( -1.927 3.919 0.000) 4.367 44.137 ( -0.361 -5.774 0.000) 5.785 44.143 ( -0.919 -5.056 0.000) 5.139 ======================= Grid point 57 (14/24) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 13.432 13.432 13.432) 23.265 0.851 ( 13.432 13.432 13.432) 23.265 1.291 ( 22.092 22.092 22.092) 38.265 1.997 ( -0.134 -0.134 -0.134) 0.232 1.997 ( -0.134 -0.134 -0.134) 0.232 2.382 ( -1.134 -1.134 -1.134) 1.964 2.428 ( 5.049 5.049 5.049) 8.745 2.428 ( 5.049 5.049 5.049) 8.745 3.018 ( 2.523 2.523 2.523) 4.371 3.094 ( -1.086 -1.086 -1.086) 1.881 3.094 ( -1.086 -1.086 -1.086) 1.881 3.210 ( 2.985 2.985 2.985) 5.170 3.297 ( 4.754 4.754 4.754) 8.235 3.544 ( -1.002 -1.002 -1.002) 1.735 3.544 ( -1.002 -1.002 -1.002) 1.735 3.861 ( 1.709 1.709 1.709) 2.960 3.873 ( -3.225 -3.225 -3.225) 5.585 3.873 ( -3.225 -3.225 -3.225) 5.585 4.016 ( -10.015 -10.015 -10.015) 17.346 4.118 ( 1.799 1.799 1.799) 3.116 4.118 ( 1.799 1.799 1.799) 3.116 4.259 ( 1.522 1.522 1.522) 2.635 4.259 ( 1.522 1.522 1.522) 2.635 4.311 ( -0.417 -0.417 -0.417) 0.723 4.416 ( 1.311 1.311 1.311) 2.272 4.416 ( 1.311 1.311 1.311) 2.272 4.418 ( 0.047 0.047 0.047) 0.082 4.493 ( 3.883 3.883 3.883) 6.725 4.493 ( 3.883 3.883 3.883) 6.725 4.598 ( -1.077 -1.077 -1.077) 1.866 4.755 ( 2.597 2.597 2.597) 4.499 4.755 ( 2.597 2.597 2.597) 4.499 4.858 ( 1.053 1.053 1.053) 1.824 5.158 ( -5.396 -5.396 -5.396) 9.346 5.158 ( -5.396 -5.396 -5.396) 9.346 5.268 ( -2.452 -2.452 -2.452) 4.247 5.534 ( -1.459 -1.459 -1.459) 2.528 5.534 ( -1.459 -1.459 -1.459) 2.528 5.763 ( 4.493 4.493 4.493) 7.783 5.885 ( -1.906 -1.906 -1.906) 3.301 5.885 ( -1.906 -1.906 -1.906) 3.301 6.224 ( 0.572 0.572 0.572) 0.990 6.224 ( 0.572 0.572 0.572) 0.990 6.536 ( -2.617 -2.617 -2.617) 4.533 6.536 ( -2.617 -2.617 -2.617) 4.533 6.703 ( -1.146 -1.146 -1.146) 1.985 6.790 ( 0.292 0.292 0.292) 0.505 6.790 ( 0.292 0.292 0.292) 0.505 7.159 ( -6.165 -6.165 -6.165) 10.679 7.479 ( -1.745 -1.745 -1.745) 3.022 7.479 ( -1.745 -1.745 -1.745) 3.022 7.595 ( -0.646 -0.646 -0.646) 1.118 7.866 ( 4.350 4.350 4.350) 7.534 7.866 ( 4.350 4.350 4.350) 7.534 7.893 ( 2.163 2.163 2.163) 3.747 8.312 ( 1.906 1.906 1.906) 3.301 8.568 ( -2.984 -2.984 -2.984) 5.169 8.568 ( -2.984 -2.984 -2.984) 5.169 8.673 ( -0.309 -0.309 -0.309) 0.535 9.022 ( -2.938 -2.938 -2.938) 5.088 21.805 ( -0.514 -0.514 -0.514) 0.890 21.805 ( -0.514 -0.514 -0.514) 0.890 21.840 ( -0.683 -0.683 -0.683) 1.182 21.840 ( -0.683 -0.683 -0.683) 1.182 21.908 ( -1.223 -1.223 -1.223) 2.119 21.955 ( -0.657 -0.657 -0.657) 1.139 21.955 ( -0.657 -0.657 -0.657) 1.139 21.992 ( -0.727 -0.727 -0.727) 1.259 22.044 ( 1.381 1.381 1.381) 2.392 22.044 ( 1.381 1.381 1.381) 2.392 22.094 ( 0.815 0.815 0.815) 1.411 22.120 ( 1.310 1.310 1.310) 2.269 22.120 ( 1.310 1.310 1.310) 2.269 22.230 ( -0.024 -0.024 -0.024) 0.042 22.230 ( -0.024 -0.024 -0.024) 0.042 22.251 ( 0.201 0.201 0.201) 0.349 22.924 ( 0.098 0.098 0.098) 0.170 22.924 ( 0.098 0.098 0.098) 0.170 22.937 ( -0.088 -0.088 -0.088) 0.153 22.971 ( 0.167 0.167 0.167) 0.289 22.973 ( -0.282 -0.282 -0.282) 0.488 22.986 ( 0.048 0.048 0.048) 0.082 22.986 ( 0.048 0.048 0.048) 0.082 23.002 ( 0.011 0.011 0.011) 0.018 32.832 ( -0.063 -0.063 -0.063) 0.110 32.850 ( 0.083 0.083 0.083) 0.143 32.850 ( 0.083 0.083 0.083) 0.143 32.936 ( 1.181 1.181 1.181) 2.046 32.936 ( 1.181 1.181 1.181) 2.046 32.952 ( 1.007 1.007 1.007) 1.745 33.167 ( -1.444 -1.444 -1.444) 2.501 33.211 ( -0.862 -0.862 -0.862) 1.493 41.041 ( 5.241 5.241 5.241) 9.078 41.041 ( 5.241 5.241 5.241) 9.078 41.518 ( 2.302 2.302 2.302) 3.986 41.518 ( 2.302 2.302 2.302) 3.986 41.986 ( -0.571 -0.571 -0.571) 0.989 41.986 ( -0.571 -0.571 -0.571) 0.989 42.096 ( 3.152 3.152 3.152) 5.460 42.741 ( -5.180 -5.180 -5.180) 8.972 42.741 ( -5.180 -5.180 -5.180) 8.972 42.931 ( -1.928 -1.928 -1.928) 3.339 42.993 ( -0.599 -0.599 -0.599) 1.037 42.993 ( -0.599 -0.599 -0.599) 1.037 44.062 ( -2.323 -2.323 -2.323) 4.023 44.125 ( -1.262 -1.262 -1.262) 2.186 44.125 ( -1.262 -1.262 -1.262) 2.186 44.305 ( 0.951 0.951 0.951) 1.647 ======================= Grid point 58 (15/24) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 10.416 18.213 9.630) 23.085 1.208 ( 18.144 2.746 13.219) 22.616 1.847 ( 8.341 8.481 6.104) 13.370 1.861 ( 14.720 10.805 7.019) 19.562 2.129 ( 8.384 -6.691 -2.293) 10.969 2.279 ( -8.956 3.156 2.553) 9.833 2.494 ( 4.221 -1.873 -1.665) 4.909 2.592 ( 7.513 -1.288 -0.564) 7.643 3.005 ( -3.566 4.884 -2.208) 6.438 3.068 ( 2.348 0.241 5.774) 6.237 3.175 ( 5.964 3.371 1.217) 6.958 3.305 ( 3.454 2.449 1.519) 4.498 3.412 ( 8.199 6.918 5.517) 12.063 3.436 ( -4.417 0.704 9.340) 10.356 3.588 ( -3.733 3.977 -2.323) 5.929 3.705 ( -9.478 -6.030 2.093) 11.427 3.790 ( -3.943 -3.717 -7.288) 9.082 3.910 ( -0.161 -3.201 -5.563) 6.421 3.930 ( 0.440 -1.140 -0.800) 1.461 4.024 ( -2.043 2.752 4.926) 6.001 4.165 ( -1.446 1.247 1.355) 2.341 4.236 ( -3.555 2.645 -1.408) 4.650 4.337 ( 6.066 -2.426 2.370) 6.949 4.371 ( 2.899 0.356 -3.099) 4.259 4.421 ( 0.451 1.293 -1.528) 2.052 4.439 ( 0.912 -0.367 -0.115) 0.990 4.485 ( 3.529 1.368 0.232) 3.792 4.529 ( 2.078 3.848 1.858) 4.752 4.591 ( 1.235 0.539 0.387) 1.402 4.615 ( 5.096 -1.096 3.478) 6.266 4.740 ( -2.731 2.726 3.201) 5.013 4.816 ( 3.255 3.837 3.146) 5.934 4.852 ( -1.082 0.710 3.243) 3.492 4.959 ( -10.329 2.360 -1.101) 10.652 5.143 ( 0.919 -7.024 -6.387) 9.538 5.245 ( -0.410 -5.042 -2.712) 5.740 5.449 ( -2.662 -3.143 2.178) 4.659 5.553 ( 0.014 -0.565 -4.490) 4.526 5.735 ( -4.913 2.450 3.873) 6.719 5.866 ( -0.970 -1.531 1.208) 2.178 5.916 ( 3.036 -1.030 -7.115) 7.804 6.144 ( -3.799 1.011 -1.785) 4.318 6.244 ( -2.219 -1.770 1.696) 3.307 6.403 ( -7.835 -1.242 -2.172) 8.224 6.548 ( 0.990 -4.246 -3.282) 5.458 6.706 ( -0.202 -6.790 -1.302) 6.917 6.780 ( 0.842 1.520 -5.283) 5.562 6.834 ( 3.767 -3.670 -2.709) 5.917 7.069 ( -3.406 -3.633 -2.363) 5.512 7.375 ( -6.781 2.257 0.501) 7.164 7.510 ( 2.601 0.002 -2.848) 3.857 7.614 ( 1.774 -3.446 -0.919) 3.983 7.880 ( -0.268 3.153 4.919) 5.849 7.957 ( 2.673 1.395 3.047) 4.287 7.991 ( 7.598 3.841 1.845) 8.711 8.354 ( 2.126 -0.099 0.174) 2.135 8.466 ( -5.675 -0.204 -0.538) 5.705 8.546 ( -1.220 -3.076 -2.854) 4.369 8.654 ( -0.563 0.945 0.436) 1.183 8.939 ( -5.578 -1.891 -2.037) 6.232 21.789 ( -0.309 -0.328 -0.408) 0.608 21.805 ( -0.014 -0.954 -1.201) 1.534 21.819 ( -0.506 0.039 -0.349) 0.616 21.846 ( -0.002 -1.485 -0.809) 1.691 21.879 ( -1.595 -0.489 -0.287) 1.693 21.920 ( -2.753 -0.607 1.028) 3.001 21.934 ( -0.363 0.798 -0.799) 1.186 21.987 ( -0.550 -1.110 -1.538) 1.975 22.079 ( 2.143 0.578 1.161) 2.504 22.088 ( 2.600 0.308 0.376) 2.645 22.108 ( 1.035 0.991 0.922) 1.704 22.143 ( 1.468 1.576 1.082) 2.411 22.153 ( 1.411 0.592 0.882) 1.767 22.214 ( -1.040 0.720 0.444) 1.340 22.236 ( -0.085 -0.022 -0.043) 0.098 22.247 ( -0.609 0.167 0.285) 0.693 22.925 ( 0.074 0.170 0.074) 0.200 22.929 ( 0.248 -0.083 0.101) 0.280 22.935 ( 0.001 0.045 -0.047) 0.065 22.964 ( -0.565 -0.208 -0.207) 0.636 22.976 ( 0.262 0.163 0.158) 0.346 22.986 ( -0.050 0.066 0.108) 0.136 22.989 ( 0.229 -0.011 -0.044) 0.233 23.001 ( -0.099 -0.014 -0.013) 0.101 32.824 ( -0.297 0.124 0.722) 0.791 32.854 ( -0.367 -1.057 0.293) 1.156 32.864 ( 1.491 0.842 -1.339) 2.173 32.943 ( -0.319 0.877 1.773) 2.004 32.955 ( 1.722 2.278 1.022) 3.033 33.005 ( 3.246 -0.642 0.100) 3.310 33.129 ( -2.342 -0.744 -0.856) 2.602 33.186 ( -1.791 -0.606 -0.634) 1.994 41.111 ( 4.766 6.433 7.077) 10.685 41.253 ( 13.446 3.442 3.235) 14.252 41.461 ( -4.904 3.058 8.742) 10.479 41.646 ( 7.984 5.187 -1.519) 9.642 41.907 ( -5.394 -0.371 1.457) 5.600 42.022 ( 0.842 2.638 -2.983) 4.071 42.175 ( 4.518 0.508 4.332) 6.280 42.593 ( -8.982 -6.028 -3.360) 11.328 42.663 ( -2.654 -5.835 -7.525) 9.885 42.877 ( -4.005 -2.306 -0.188) 4.625 42.963 ( -2.054 0.545 -0.665) 2.227 42.967 ( -1.809 0.959 -0.851) 2.217 44.025 ( -0.821 -3.869 -2.808) 4.851 44.096 ( -1.617 -5.448 0.099) 5.683 44.140 ( 1.890 -0.071 -5.333) 5.658 44.295 ( -1.709 1.059 0.221) 2.023 ======================= Grid point 59 (16/24) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 13.045 12.239 8.355) 19.743 1.443 ( -1.089 1.200 9.234) 9.375 1.744 ( 5.952 12.101 4.631) 14.259 2.002 ( -14.762 5.566 2.661) 15.999 2.310 ( 9.025 -8.389 -1.945) 12.474 2.418 ( 7.205 -6.381 0.006) 9.624 2.555 ( 15.058 1.410 -0.110) 15.124 2.777 ( 13.652 -0.615 -4.087) 14.264 2.877 ( -10.598 5.093 -3.906) 12.390 3.126 ( -16.965 -0.604 1.069) 17.010 3.191 ( 7.722 5.442 8.310) 12.582 3.303 ( -2.169 5.255 7.118) 9.109 3.371 ( -0.928 3.648 5.997) 7.081 3.401 ( -4.118 2.795 2.561) 5.597 3.622 ( 9.853 0.443 2.560) 10.190 3.688 ( 1.289 -0.848 2.159) 2.654 3.734 ( -1.435 1.188 -0.366) 1.899 3.823 ( -6.824 2.332 -0.382) 7.222 3.951 ( 3.558 4.748 -2.980) 6.640 4.047 ( -1.509 3.604 3.043) 4.952 4.140 ( -0.438 -2.778 1.166) 3.044 4.178 ( -1.765 -5.466 4.306) 7.179 4.375 ( -1.133 -0.924 -3.970) 4.230 4.393 ( -1.708 -0.484 -2.107) 2.755 4.434 ( 2.343 3.954 -2.729) 5.345 4.442 ( 0.353 4.694 -1.489) 4.937 4.525 ( 1.865 0.025 0.780) 2.022 4.557 ( 0.278 2.476 0.074) 2.493 4.619 ( 1.942 -0.984 -0.510) 2.236 4.679 ( -0.680 1.572 -1.039) 2.003 4.727 ( 1.017 0.376 3.567) 3.729 4.762 ( -5.053 1.049 2.085) 5.566 4.856 ( 1.845 1.914 3.325) 4.257 4.884 ( -0.028 0.887 6.553) 6.613 5.196 ( 3.621 -5.652 -5.073) 8.413 5.239 ( -0.708 -6.441 -3.826) 7.525 5.440 ( 1.928 -4.003 2.020) 4.881 5.515 ( -4.564 -2.585 -0.307) 5.254 5.699 ( 2.629 4.885 1.070) 5.650 5.795 ( -5.760 4.134 0.980) 7.158 5.984 ( 4.297 -3.749 -6.009) 8.284 6.077 ( -4.495 -5.818 -2.922) 7.911 6.209 ( 0.401 1.772 -4.329) 4.695 6.268 ( -5.419 -1.191 -6.166) 8.295 6.587 ( 3.056 -7.295 -0.722) 7.942 6.656 ( -3.790 -8.273 0.790) 9.134 6.827 ( 3.286 -3.325 -5.916) 7.540 6.885 ( -1.260 -7.557 -7.474) 10.703 7.073 ( 5.676 5.179 2.258) 8.009 7.225 ( -8.611 4.959 0.820) 9.971 7.573 ( 3.671 0.424 -1.871) 4.142 7.626 ( -1.213 -2.080 -0.711) 2.511 7.895 ( 2.342 0.358 3.383) 4.130 7.952 ( -2.589 -1.469 3.282) 4.431 8.156 ( 8.992 4.222 0.403) 9.942 8.317 ( -7.296 2.250 -1.385) 7.759 8.429 ( 3.102 -1.174 1.774) 3.761 8.500 ( -3.593 -2.003 -0.494) 4.143 8.698 ( 5.076 0.684 -0.556) 5.152 8.818 ( -6.833 -0.489 -1.206) 6.956 21.794 ( 0.718 -0.615 -0.782) 1.227 21.808 ( -0.218 -1.059 -1.294) 1.686 21.813 ( 0.306 -0.093 -0.547) 0.634 21.833 ( -1.221 -0.584 -1.143) 1.771 21.861 ( -0.099 -0.396 0.774) 0.875 21.874 ( -1.652 -0.143 1.406) 2.174 21.943 ( 1.045 0.259 -0.750) 1.312 21.967 ( -1.328 -0.581 -0.926) 1.720 22.115 ( 1.396 0.115 0.570) 1.512 22.122 ( 0.698 -0.085 -0.033) 0.704 22.135 ( 1.562 0.965 0.703) 1.967 22.158 ( -0.478 0.779 0.696) 1.149 22.182 ( 1.785 0.208 0.969) 2.042 22.200 ( -0.125 1.102 0.559) 1.242 22.225 ( -0.861 0.395 0.259) 0.982 22.228 ( -1.165 0.577 0.314) 1.338 22.927 ( 0.111 0.126 0.079) 0.185 22.929 ( -0.117 0.025 0.093) 0.152 22.941 ( 0.537 -0.034 -0.063) 0.541 22.953 ( -0.624 -0.126 -0.124) 0.649 22.981 ( 0.215 0.133 0.131) 0.285 22.984 ( -0.129 0.100 0.121) 0.203 22.994 ( 0.247 -0.037 -0.049) 0.255 22.998 ( -0.196 -0.038 -0.038) 0.204 32.826 ( 0.490 -0.168 0.615) 0.804 32.840 ( -0.890 -0.559 0.418) 1.131 32.897 ( 1.808 1.075 -0.999) 2.329 32.927 ( -1.245 1.309 0.133) 1.812 33.000 ( 2.757 0.320 1.165) 3.011 33.044 ( -0.667 -1.605 0.214) 1.751 33.101 ( 0.891 0.756 -0.173) 1.181 33.144 ( -2.555 -0.158 -0.376) 2.587 41.218 ( 6.298 5.773 8.105) 11.776 41.343 ( -6.543 4.833 8.950) 12.094 41.527 ( 13.960 1.845 2.787) 14.355 41.762 ( -9.826 0.205 1.879) 10.006 41.816 ( 9.106 7.096 -1.317) 11.619 41.974 ( -6.217 7.687 -1.180) 9.956 42.274 ( 6.355 -4.609 0.743) 7.886 42.420 ( -8.710 -6.212 -2.141) 10.910 42.675 ( 3.822 -5.217 -4.526) 7.893 42.778 ( -6.026 -3.604 -0.341) 7.030 42.934 ( -0.732 1.665 -1.622) 2.437 42.938 ( -1.043 1.607 -1.484) 2.423 44.030 ( 1.126 -5.710 -2.450) 6.314 44.061 ( -1.906 -6.313 -1.029) 6.674 44.190 ( 3.045 0.258 -4.362) 5.326 44.249 ( -2.954 0.701 -1.937) 3.601 ======================= Grid point 65 (17/24) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 14.518 8.624 10.856) 20.075 1.420 ( 8.642 16.840 2.530) 19.096 1.932 ( 3.363 -4.876 3.142) 6.705 2.061 ( 0.631 4.729 -2.257) 5.278 2.183 ( 17.267 18.963 8.093) 26.893 2.312 ( 0.828 -3.392 1.497) 3.799 2.425 ( -5.265 1.994 0.095) 5.631 2.588 ( 2.253 0.080 -7.311) 7.651 2.968 ( -2.749 -5.870 5.855) 8.735 3.180 ( 5.137 6.430 7.355) 11.037 3.275 ( 8.302 7.247 2.700) 11.346 3.346 ( 0.960 0.993 -1.426) 1.985 3.452 ( -1.861 -0.144 6.264) 6.536 3.582 ( 6.483 6.454 2.732) 9.547 3.592 ( -7.070 -0.924 -1.040) 7.206 3.646 ( 1.394 -4.801 -3.853) 6.312 3.743 ( -1.423 5.736 -2.054) 6.257 3.841 ( 5.472 -2.463 -4.130) 7.285 3.926 ( 0.322 -3.200 7.491) 8.152 4.060 ( -4.080 2.419 3.835) 6.099 4.157 ( -0.118 0.394 5.943) 5.957 4.221 ( -0.669 -1.950 6.704) 7.013 4.354 ( 2.604 1.594 -6.605) 7.277 4.387 ( -0.842 -3.092 -0.254) 3.215 4.439 ( -0.298 1.858 -2.887) 3.446 4.457 ( 2.598 2.559 -2.560) 4.456 4.493 ( 4.207 -0.096 -0.001) 4.209 4.565 ( -0.375 1.255 0.098) 1.314 4.615 ( 2.434 2.344 0.816) 3.476 4.654 ( 0.634 0.815 -0.908) 1.375 4.782 ( 1.511 -1.583 4.387) 4.902 4.798 ( -2.508 1.185 1.557) 3.181 4.914 ( 1.311 -0.651 -2.873) 3.225 4.960 ( 0.487 -0.138 1.834) 1.903 5.049 ( -1.625 1.660 -0.600) 2.400 5.189 ( -3.650 -2.337 -1.794) 4.691 5.393 ( -3.471 -0.353 2.634) 4.372 5.550 ( 0.724 -0.116 -7.205) 7.242 5.765 ( -5.898 0.905 -0.070) 5.968 5.811 ( 2.695 -3.900 -0.135) 4.742 5.896 ( 1.507 -1.455 -2.338) 3.140 6.061 ( -5.435 -6.096 2.485) 8.536 6.209 ( -6.113 -6.576 -5.068) 10.310 6.412 ( 3.126 -7.280 -0.188) 7.925 6.422 ( -10.879 -1.683 -4.255) 11.802 6.599 ( -4.611 2.082 -5.033) 7.136 6.745 ( -0.690 -4.513 -4.241) 6.231 6.793 ( -1.840 -0.953 -9.665) 9.885 7.069 ( 2.992 2.561 4.234) 5.782 7.406 ( -0.246 -1.510 1.641) 2.244 7.458 ( -0.018 -1.375 2.174) 2.572 7.614 ( 0.143 1.170 -4.086) 4.252 7.921 ( 0.358 0.833 3.668) 3.779 8.000 ( -0.132 5.143 2.096) 5.555 8.068 ( 6.533 2.131 -0.687) 6.905 8.343 ( -0.765 -1.385 -0.545) 1.674 8.471 ( -0.881 0.455 0.198) 1.011 8.508 ( 0.105 -0.358 -1.817) 1.855 8.648 ( -0.315 -0.779 3.043) 3.157 8.880 ( -4.150 -4.351 -0.445) 6.029 21.781 ( -0.244 -0.428 -0.556) 0.742 21.789 ( -0.439 -0.469 -0.956) 1.152 21.815 ( -0.394 -0.478 -0.097) 0.627 21.829 ( -0.669 -0.629 -0.681) 1.143 21.868 ( -0.701 -0.413 0.454) 0.931 21.911 ( -1.555 0.035 0.678) 1.696 21.933 ( 0.250 -1.343 -1.209) 1.824 21.963 ( -0.746 -0.873 -0.420) 1.222 22.101 ( 1.104 1.577 0.758) 2.069 22.109 ( 1.675 1.562 0.322) 2.313 22.127 ( 1.242 1.140 0.894) 1.908 22.166 ( 1.006 0.705 0.759) 1.444 22.172 ( 0.903 1.312 0.574) 1.693 22.221 ( 0.256 -0.381 0.485) 0.668 22.232 ( -0.501 -0.113 -0.019) 0.514 22.247 ( -0.262 -0.306 -0.163) 0.435 22.928 ( 0.164 0.063 0.125) 0.216 22.931 ( 0.082 0.292 0.021) 0.304 22.935 ( 0.065 -0.048 -0.001) 0.080 22.958 ( -0.426 -0.424 -0.123) 0.613 22.980 ( 0.227 0.223 0.107) 0.336 22.988 ( 0.026 0.101 -0.005) 0.104 22.989 ( 0.114 0.044 -0.000) 0.122 23.000 ( -0.114 -0.114 0.002) 0.161 32.832 ( -0.020 0.387 0.153) 0.416 32.847 ( -0.498 0.704 0.395) 0.949 32.868 ( 1.317 -0.456 -1.246) 1.869 32.952 ( -0.155 -0.353 1.313) 1.369 32.996 ( 2.133 0.662 0.580) 2.308 33.011 ( 0.778 2.914 0.052) 3.017 33.110 ( -0.959 -1.201 -0.220) 1.552 33.167 ( -1.357 -1.410 -0.326) 1.984 41.258 ( 6.589 7.968 7.293) 12.652 41.375 ( 10.371 9.589 2.403) 14.327 41.557 ( -2.469 5.841 5.946) 8.694 41.702 ( 10.596 0.925 1.111) 10.694 41.905 ( -3.109 -1.477 1.967) 3.964 42.006 ( 2.483 -2.117 -0.336) 3.281 42.239 ( 1.022 3.139 3.919) 5.124 42.483 ( -10.711 -4.303 -4.413) 12.358 42.539 ( -1.020 -5.312 -7.530) 9.271 42.842 ( -3.806 -1.710 0.765) 4.242 42.938 ( -1.771 -2.933 0.694) 3.496 42.945 ( -1.171 -3.146 0.820) 3.456 43.971 ( -2.232 -1.197 -3.130) 4.026 44.047 ( -4.016 0.367 -2.107) 4.550 44.111 ( 1.335 -2.778 -6.891) 7.549 44.272 ( -2.366 -3.103 -0.431) 3.926 ======================= Grid point 66 (18/24) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 8.169 11.200 5.242) 14.820 1.549 ( 3.602 10.782 5.896) 12.806 1.965 ( 3.098 7.786 -1.645) 8.539 2.063 ( -2.275 -2.553 -3.327) 4.770 2.236 ( -3.487 4.274 2.394) 6.013 2.268 ( -4.262 -5.400 2.712) 7.395 2.673 ( 19.488 -1.391 -0.507) 19.544 2.711 ( 12.993 4.419 -1.833) 13.846 2.872 ( -7.055 -6.232 -0.239) 9.417 3.105 ( -16.938 2.072 2.881) 17.306 3.329 ( 3.835 7.991 7.212) 11.427 3.404 ( -0.629 5.273 2.640) 5.930 3.476 ( -1.879 2.569 0.503) 3.222 3.482 ( 2.246 4.504 3.689) 6.240 3.598 ( 3.805 -4.902 2.442) 6.668 3.690 ( -0.535 6.364 2.152) 6.739 3.852 ( 5.497 5.116 1.849) 7.734 3.898 ( -2.704 3.798 0.568) 4.696 3.980 ( 8.494 1.140 1.846) 8.767 4.025 ( 2.928 -2.970 4.582) 6.196 4.118 ( -5.339 -1.116 4.175) 6.869 4.165 ( -5.756 3.331 6.224) 9.109 4.351 ( -1.212 -1.485 -2.175) 2.899 4.376 ( -1.141 -2.804 -0.330) 3.045 4.452 ( 1.335 -1.246 -1.848) 2.598 4.458 ( 0.549 -2.407 -1.171) 2.733 4.552 ( 0.812 3.183 -3.274) 4.638 4.577 ( -0.651 4.514 -4.577) 6.462 4.665 ( 2.218 -3.282 1.841) 4.368 4.677 ( 1.204 -1.344 -0.884) 2.009 4.743 ( 1.695 4.390 -2.124) 5.163 4.823 ( -3.287 3.950 -1.919) 5.485 4.891 ( 1.558 2.665 1.774) 3.561 4.949 ( -1.935 5.067 2.719) 6.067 5.097 ( 3.715 -3.282 1.945) 5.325 5.136 ( -1.303 -5.006 -0.664) 5.215 5.374 ( 1.803 -0.713 1.885) 2.705 5.472 ( -7.329 -0.194 0.369) 7.341 5.775 ( 5.544 1.292 -4.105) 7.018 5.851 ( 0.545 0.435 -1.081) 1.287 5.898 ( -0.689 -4.608 -4.876) 6.744 5.963 ( -5.166 -5.075 -1.450) 7.386 6.117 ( -0.408 -11.847 -2.204) 12.057 6.213 ( -9.238 -6.954 -2.271) 11.784 6.471 ( 2.865 -4.063 -2.479) 5.555 6.529 ( -3.328 -0.240 -4.555) 5.646 6.739 ( 0.465 -5.453 -5.820) 7.989 6.761 ( -1.572 -5.300 -8.905) 10.481 7.175 ( 7.290 5.426 3.511) 9.742 7.316 ( -6.837 4.761 2.026) 8.575 7.530 ( 4.635 -4.915 1.383) 6.896 7.599 ( -2.196 -1.949 -1.199) 3.172 7.929 ( 1.152 3.087 1.317) 3.549 7.968 ( -2.513 4.374 0.622) 5.083 8.203 ( 7.024 -0.560 -2.466) 7.466 8.312 ( -3.692 -2.966 -3.162) 5.694 8.456 ( 0.988 3.757 3.636) 5.321 8.498 ( -2.234 2.630 2.119) 4.049 8.686 ( 4.424 -1.997 2.078) 5.279 8.786 ( -5.465 -2.975 0.868) 6.283 21.782 ( 0.351 -0.485 -0.784) 0.987 21.788 ( 0.061 -0.911 -1.060) 1.399 21.805 ( -0.233 -0.665 -0.319) 0.774 21.815 ( -0.904 -1.098 -0.730) 1.598 21.863 ( 0.364 0.669 1.153) 1.382 21.880 ( -1.360 0.774 1.036) 1.877 21.940 ( 0.489 -0.743 -0.681) 1.120 21.951 ( -0.605 -1.046 -0.354) 1.259 22.123 ( 0.911 0.834 0.634) 1.388 22.129 ( 0.329 0.848 0.393) 0.990 22.159 ( 1.747 1.519 0.358) 2.342 22.177 ( -0.091 1.072 0.749) 1.311 22.186 ( 0.938 0.081 0.576) 1.103 22.212 ( -1.502 -0.291 0.114) 1.534 22.228 ( 0.491 0.241 -0.017) 0.547 22.239 ( -0.577 0.168 -0.214) 0.638 22.930 ( 0.072 0.151 0.075) 0.183 22.931 ( -0.037 0.208 0.081) 0.226 22.940 ( 0.419 -0.123 -0.025) 0.437 22.949 ( -0.504 -0.260 -0.063) 0.570 22.984 ( 0.188 0.197 0.066) 0.281 22.987 ( -0.107 0.185 0.037) 0.217 22.993 ( 0.222 -0.082 -0.028) 0.238 22.997 ( -0.197 -0.106 -0.012) 0.225 32.832 ( 0.140 0.752 0.214) 0.794 32.838 ( -0.461 0.473 0.164) 0.680 32.901 ( 1.972 -0.777 -1.337) 2.506 32.936 ( -1.464 -0.801 -0.572) 1.764 33.022 ( 0.996 1.688 0.966) 2.185 33.032 ( 0.362 0.919 1.057) 1.446 33.105 ( 0.853 -0.274 0.053) 0.897 33.136 ( -1.866 -0.808 -0.085) 2.035 41.368 ( 5.543 9.542 7.278) 13.220 41.472 ( -5.150 8.376 7.286) 12.238 41.605 ( 11.805 5.924 2.279) 13.403 41.797 ( -7.872 2.757 2.103) 8.602 41.933 ( 12.272 3.622 -1.023) 12.836 42.078 ( 2.309 -0.690 -1.853) 3.040 42.186 ( -4.256 -1.745 2.976) 5.479 42.272 ( -10.071 -7.773 -2.282) 12.925 42.597 ( 6.274 -1.792 -2.998) 7.181 42.733 ( -7.107 -0.838 1.226) 7.261 42.917 ( -0.317 -3.448 0.116) 3.465 42.924 ( -0.922 -3.379 0.595) 3.553 43.953 ( 0.406 -1.636 -3.459) 3.847 43.983 ( -2.579 -1.220 -3.099) 4.212 44.153 ( 2.891 -3.834 -5.819) 7.545 44.215 ( -3.390 -3.924 -3.086) 6.034 ======================= Grid point 72 (19/24) ======================= q-point: ( 0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 12.938 11.466 7.339) 18.781 1.638 ( 9.999 -1.029 -0.130) 10.052 1.838 ( 4.245 4.127 6.535) 8.818 2.036 ( 0.007 -10.595 0.559) 10.609 2.281 ( -0.531 7.104 -4.228) 8.284 2.417 ( 0.803 -5.338 -7.281) 9.064 2.547 ( -2.964 13.211 6.691) 15.103 2.728 ( -0.346 5.689 1.875) 6.000 2.844 ( 1.476 3.910 0.486) 4.208 3.184 ( 3.636 -15.233 -3.083) 15.961 3.338 ( 6.401 5.338 8.921) 12.209 3.401 ( 2.119 0.327 8.192) 8.468 3.426 ( 1.889 -0.138 -0.011) 1.894 3.460 ( 3.269 -0.280 1.039) 3.441 3.637 ( -2.867 1.364 0.802) 3.274 3.723 ( 0.512 -7.080 0.598) 7.124 3.810 ( 9.284 7.654 2.693) 12.330 3.870 ( 5.100 4.525 1.392) 6.959 3.918 ( -0.416 4.795 3.682) 6.060 4.078 ( -2.173 -5.477 6.791) 8.991 4.151 ( 3.175 3.059 2.968) 5.314 4.244 ( 1.893 -0.649 0.049) 2.002 4.312 ( -4.046 0.174 2.374) 4.694 4.373 ( -0.802 0.734 -3.901) 4.050 4.421 ( 0.081 -2.190 -1.115) 2.458 4.428 ( 0.776 -6.174 1.617) 6.430 4.508 ( 0.752 1.988 -0.331) 2.152 4.584 ( -4.097 -2.778 2.357) 5.482 4.616 ( 3.748 1.474 -0.875) 4.122 4.662 ( 2.452 0.274 -2.537) 3.538 4.802 ( 3.389 2.013 -2.609) 4.727 4.813 ( 2.328 0.205 -1.057) 2.565 4.897 ( 1.375 3.406 1.172) 3.856 4.978 ( 2.662 -2.166 0.000) 3.432 5.114 ( -3.032 3.166 -0.521) 4.414 5.149 ( -5.463 -1.373 -1.415) 5.808 5.447 ( -0.042 5.097 -0.621) 5.135 5.536 ( 2.806 -2.625 -5.393) 6.622 5.741 ( 2.222 -0.138 -0.640) 2.317 5.803 ( -4.543 -2.391 2.012) 5.514 5.854 ( -2.588 2.594 -2.339) 4.347 5.973 ( -6.963 -4.264 -3.736) 8.979 6.093 ( -8.828 -3.866 0.129) 9.638 6.133 ( -7.008 -10.665 1.538) 12.854 6.549 ( -2.901 6.203 -8.538) 10.945 6.645 ( -1.725 -2.998 -9.491) 10.102 6.683 ( -6.608 2.583 -3.671) 7.989 6.753 ( -6.118 -3.260 -7.830) 10.458 7.152 ( 6.012 6.084 5.554) 10.198 7.289 ( 5.420 -7.669 4.354) 10.351 7.518 ( -3.968 4.735 1.736) 6.417 7.600 ( -2.503 -3.024 -1.070) 4.069 7.955 ( 3.055 3.448 -1.173) 4.754 8.032 ( 4.812 -3.446 -3.174) 6.716 8.150 ( -1.389 7.698 1.392) 7.945 8.282 ( -2.211 -5.364 -0.325) 5.811 8.485 ( 3.091 1.157 1.187) 3.507 8.507 ( 2.381 -0.748 0.741) 2.604 8.674 ( -2.002 4.149 3.170) 5.592 8.779 ( -2.935 -5.960 1.445) 6.799 21.780 ( -0.478 0.405 -0.715) 0.951 21.788 ( -0.770 0.072 -0.915) 1.198 21.803 ( -0.633 -0.495 -0.127) 0.813 21.812 ( -0.975 -1.012 -0.386) 1.457 21.872 ( 0.526 0.883 0.437) 1.117 21.899 ( 1.013 -1.783 -0.131) 2.055 21.924 ( -1.135 1.122 0.302) 1.625 21.946 ( -1.044 -1.058 -0.157) 1.494 22.128 ( 0.744 1.028 0.497) 1.363 22.135 ( 1.321 0.669 0.112) 1.485 22.150 ( 0.767 1.271 0.734) 1.656 22.173 ( 0.717 -0.485 0.732) 1.133 22.197 ( 0.504 1.418 0.106) 1.509 22.211 ( 0.446 -0.146 0.163) 0.497 22.228 ( -0.151 -0.461 0.307) 0.574 22.233 ( 0.126 -1.045 -0.059) 1.054 22.930 ( 0.177 0.113 0.104) 0.234 22.932 ( 0.184 -0.119 0.034) 0.222 22.939 ( -0.123 0.461 -0.004) 0.477 22.949 ( -0.261 -0.505 -0.064) 0.572 22.984 ( 0.199 0.194 0.067) 0.286 22.987 ( 0.184 -0.120 0.019) 0.220 22.993 ( -0.084 0.233 -0.016) 0.248 22.997 ( -0.107 -0.200 -0.012) 0.227 32.839 ( 0.625 0.536 -0.388) 0.910 32.853 ( 0.988 -0.893 -0.779) 1.543 32.878 ( -0.934 2.189 0.374) 2.409 32.922 ( -0.671 -2.222 0.366) 2.350 33.028 ( 1.578 2.034 0.572) 2.637 33.053 ( 0.801 0.357 -0.673) 1.105 33.095 ( -0.365 0.719 0.865) 1.183 33.133 ( -0.854 -2.180 0.106) 2.343 41.408 ( 10.319 7.828 5.544) 14.089 41.534 ( 9.188 -2.213 4.540) 10.485 41.617 ( 6.314 8.328 -0.181) 10.452 41.793 ( 0.093 5.854 6.030) 8.404 41.808 ( 2.690 -5.165 1.441) 5.999 41.956 ( -0.118 -5.554 6.438) 8.503 42.254 ( -3.660 1.963 -2.862) 5.044 42.355 ( -5.384 -7.510 -4.858) 10.440 42.604 ( -1.290 8.766 -3.819) 9.649 42.770 ( -0.249 -7.139 -1.577) 7.315 42.879 ( -4.284 -1.126 2.683) 5.179 42.893 ( -2.886 -2.031 3.033) 4.653 43.984 ( -1.871 2.281 -5.844) 6.547 44.044 ( -0.315 -3.615 -7.308) 8.160 44.098 ( -4.829 4.202 -1.866) 6.668 44.191 ( -3.789 -5.007 -1.202) 6.393 ======================= Grid point 73 (20/24) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 9.567 9.926 4.003) 14.355 1.773 ( 2.197 9.278 0.547) 9.550 1.901 ( 3.595 -6.624 2.473) 7.932 1.989 ( -4.454 -7.978 -1.366) 9.239 2.308 ( 3.764 9.152 -1.869) 10.070 2.418 ( -6.216 10.425 -0.044) 12.138 2.505 ( 5.652 -9.338 -4.726) 11.895 2.650 ( -7.421 -11.751 -0.349) 13.903 3.004 ( 12.448 16.129 2.782) 20.563 3.200 ( -4.526 4.356 3.290) 7.091 3.337 ( -2.600 -10.378 0.440) 10.708 3.364 ( -3.435 -4.861 2.945) 6.641 3.523 ( 6.024 7.030 3.288) 9.825 3.594 ( 4.715 1.594 4.893) 6.980 3.602 ( 2.411 4.653 4.928) 7.194 3.710 ( -2.054 -4.758 4.200) 6.671 3.907 ( 2.910 3.330 3.323) 5.532 3.951 ( 2.158 2.415 2.042) 3.829 3.996 ( 4.362 1.639 3.528) 5.845 4.038 ( -1.235 -2.635 6.077) 6.738 4.158 ( -2.812 7.028 2.588) 8.000 4.206 ( -5.460 1.607 4.527) 7.272 4.274 ( 0.855 -5.964 1.954) 6.334 4.297 ( -3.144 -4.846 2.643) 6.352 4.449 ( 3.231 2.780 -4.219) 5.998 4.468 ( 1.062 2.708 -2.759) 4.009 4.558 ( 1.764 -5.096 -1.667) 5.645 4.563 ( 1.537 -5.848 -0.107) 6.048 4.677 ( 2.532 5.468 -1.762) 6.278 4.714 ( 0.208 7.687 -4.671) 8.997 4.797 ( 1.239 -0.620 -1.425) 1.987 4.860 ( -1.289 -1.389 -3.958) 4.388 4.949 ( 4.125 2.659 -0.551) 4.939 5.007 ( 3.011 -3.610 0.464) 4.724 5.048 ( -5.029 1.724 0.543) 5.344 5.076 ( -2.376 -0.727 -0.193) 2.492 5.466 ( 2.620 9.798 -0.133) 10.143 5.552 ( -4.222 7.440 -2.019) 8.790 5.711 ( 1.169 -8.128 -3.265) 8.837 5.756 ( -0.970 -7.263 -3.664) 8.193 5.868 ( -2.094 -0.956 -1.624) 2.816 5.887 ( 2.793 -4.491 1.271) 5.440 5.924 ( -7.052 -3.196 0.062) 7.742 5.989 ( -7.230 -10.473 2.327) 12.937 6.523 ( 0.803 6.106 -7.188) 9.466 6.572 ( -4.037 3.902 -6.553) 8.630 6.636 ( -0.038 -5.391 -7.925) 9.585 6.664 ( -3.038 -5.183 -7.800) 9.845 7.284 ( 7.368 6.196 3.951) 10.406 7.400 ( 2.348 -1.518 2.644) 3.848 7.428 ( -2.087 0.346 3.025) 3.691 7.525 ( -5.197 -5.306 1.338) 7.547 8.020 ( 3.770 6.056 -2.603) 7.594 8.089 ( -2.501 6.617 -1.997) 7.351 8.140 ( 4.086 -4.646 -3.785) 7.254 8.225 ( -3.907 -5.930 -3.129) 7.760 8.537 ( 3.129 4.225 4.083) 6.657 8.577 ( 1.635 3.394 3.176) 4.927 8.638 ( 0.291 -1.363 4.413) 4.628 8.707 ( -4.419 -5.041 2.983) 7.338 21.778 ( 0.206 0.087 -0.753) 0.786 21.780 ( -0.053 0.086 -0.778) 0.785 21.791 ( -0.454 -0.643 -0.379) 0.874 21.795 ( -0.768 -0.886 -0.567) 1.302 21.884 ( 0.788 1.426 0.863) 1.844 21.902 ( -1.084 1.384 0.742) 1.908 21.915 ( 0.739 -1.641 0.256) 1.817 21.929 ( -0.807 -1.309 0.259) 1.559 22.145 ( 0.853 1.325 0.403) 1.627 22.153 ( 0.129 1.548 0.414) 1.608 22.169 ( 1.366 -0.821 0.160) 1.602 22.183 ( 0.156 -0.997 0.560) 1.154 22.201 ( 0.100 1.498 0.169) 1.511 22.210 ( -0.645 0.896 -0.048) 1.105 22.225 ( 0.202 -0.632 -0.181) 0.688 22.232 ( -0.289 -0.917 -0.182) 0.978 22.933 ( 0.185 0.178 0.067) 0.265 22.937 ( -0.068 0.236 0.029) 0.247 22.937 ( 0.207 -0.091 0.028) 0.228 22.943 ( -0.335 -0.334 -0.012) 0.473 22.988 ( 0.183 0.185 0.024) 0.261 22.990 ( 0.035 0.072 -0.017) 0.082 22.991 ( 0.032 -0.002 0.009) 0.034 22.994 ( -0.170 -0.172 -0.006) 0.242 32.850 ( 0.573 1.187 -0.397) 1.377 32.862 ( -0.733 1.870 -0.148) 2.014 32.877 ( 1.372 -1.519 -0.883) 2.229 32.903 ( -1.281 -2.216 -0.560) 2.620 33.055 ( 1.222 1.865 0.777) 2.361 33.068 ( 0.214 1.910 0.435) 1.971 33.091 ( 0.399 -0.918 0.562) 1.148 33.112 ( -1.267 -1.668 0.290) 2.115 41.562 ( 5.842 10.123 5.706) 13.006 41.647 ( -2.904 9.210 4.427) 10.623 41.692 ( 7.477 -0.066 3.541) 8.274 41.795 ( -2.861 -4.774 2.297) 6.021 41.946 ( 12.121 0.677 1.457) 12.227 42.009 ( 6.127 -4.044 1.786) 7.555 42.140 ( -7.703 -0.624 -1.539) 7.880 42.192 ( -11.128 -3.512 -2.040) 11.846 42.646 ( 4.871 6.610 -0.495) 8.226 42.749 ( -4.205 1.775 2.017) 4.990 42.806 ( -0.655 -6.834 0.873) 6.921 42.837 ( -2.690 -4.923 2.402) 6.103 43.973 ( 0.851 3.327 -5.564) 6.538 44.015 ( -3.429 4.094 -4.217) 6.805 44.061 ( 1.914 -5.256 -6.342) 8.456 44.117 ( -3.708 -5.831 -3.950) 7.959 ======================= Grid point 114 (21/24) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 9.206 9.206 9.206) 15.945 1.502 ( 9.206 9.206 9.206) 15.945 1.998 ( -0.255 -0.255 -0.255) 0.442 1.998 ( -0.255 -0.255 -0.255) 0.442 2.311 ( 0.804 0.804 0.804) 1.393 2.430 ( -2.821 -2.821 -2.821) 4.886 2.430 ( -2.821 -2.821 -2.821) 4.886 2.474 ( 16.565 16.565 16.565) 28.691 2.970 ( -6.082 -6.082 -6.082) 10.534 3.289 ( -3.093 -3.093 -3.093) 5.358 3.382 ( 9.169 9.169 9.169) 15.881 3.382 ( 9.169 9.169 9.169) 15.881 3.556 ( -2.541 -2.541 -2.541) 4.401 3.556 ( -2.541 -2.541 -2.541) 4.401 3.568 ( 1.812 1.812 1.812) 3.138 3.690 ( 6.803 6.803 6.803) 11.784 3.780 ( 3.527 3.527 3.527) 6.109 3.780 ( 3.527 3.527 3.527) 6.109 4.051 ( 3.219 3.219 3.219) 5.575 4.182 ( 1.226 1.226 1.226) 2.124 4.182 ( 1.226 1.226 1.226) 2.124 4.265 ( 0.013 0.013 0.013) 0.022 4.336 ( 0.860 0.860 0.860) 1.490 4.336 ( 0.860 0.860 0.860) 1.490 4.440 ( 0.048 0.048 0.048) 0.083 4.472 ( 0.894 0.894 0.894) 1.549 4.472 ( 0.894 0.894 0.894) 1.549 4.529 ( -1.279 -1.279 -1.279) 2.215 4.635 ( -0.979 -0.979 -0.979) 1.697 4.635 ( -0.979 -0.979 -0.979) 1.697 4.816 ( -2.333 -2.333 -2.333) 4.040 4.827 ( -0.970 -0.970 -0.970) 1.680 4.827 ( -0.970 -0.970 -0.970) 1.680 5.025 ( 1.736 1.736 1.736) 3.008 5.025 ( 1.736 1.736 1.736) 3.008 5.169 ( -2.050 -2.050 -2.050) 3.551 5.436 ( -0.628 -0.628 -0.628) 1.087 5.436 ( -0.628 -0.628 -0.628) 1.087 5.757 ( -2.374 -2.374 -2.374) 4.111 5.757 ( -2.374 -2.374 -2.374) 4.111 5.877 ( 0.183 0.183 0.183) 0.317 6.073 ( -5.298 -5.298 -5.298) 9.176 6.073 ( -5.298 -5.298 -5.298) 9.176 6.371 ( -8.635 -8.635 -8.635) 14.956 6.412 ( -1.981 -1.981 -1.981) 3.431 6.412 ( -1.981 -1.981 -1.981) 3.431 6.657 ( -4.751 -4.751 -4.751) 8.229 6.657 ( -4.751 -4.751 -4.751) 8.229 7.154 ( 4.954 4.954 4.954) 8.580 7.468 ( 1.052 1.052 1.052) 1.822 7.468 ( 1.052 1.052 1.052) 1.822 7.565 ( -0.497 -0.497 -0.497) 0.861 7.968 ( 0.634 0.634 0.634) 1.099 8.040 ( 0.284 0.284 0.284) 0.492 8.040 ( 0.284 0.284 0.284) 0.492 8.311 ( -2.805 -2.805 -2.805) 4.859 8.509 ( 2.576 2.576 2.576) 4.462 8.509 ( 2.576 2.576 2.576) 4.462 8.684 ( 0.995 0.995 0.995) 1.723 8.855 ( -2.325 -2.325 -2.325) 4.027 21.771 ( -0.493 -0.493 -0.493) 0.853 21.771 ( -0.493 -0.493 -0.493) 0.853 21.812 ( -0.709 -0.709 -0.709) 1.227 21.812 ( -0.709 -0.709 -0.709) 1.227 21.876 ( 0.317 0.317 0.317) 0.549 21.918 ( -0.141 -0.141 -0.141) 0.244 21.918 ( -0.141 -0.141 -0.141) 0.244 21.952 ( -0.433 -0.433 -0.433) 0.750 22.123 ( 1.211 1.211 1.211) 2.098 22.123 ( 1.211 1.211 1.211) 2.098 22.142 ( 0.704 0.704 0.704) 1.219 22.183 ( 0.736 0.736 0.736) 1.275 22.183 ( 0.736 0.736 0.736) 1.275 22.230 ( -0.039 -0.039 -0.039) 0.068 22.230 ( -0.039 -0.039 -0.039) 0.068 22.238 ( -0.722 -0.722 -0.722) 1.250 22.932 ( 0.137 0.137 0.137) 0.237 22.932 ( 0.137 0.137 0.137) 0.237 22.935 ( 0.023 0.023 0.023) 0.040 22.954 ( -0.315 -0.315 -0.315) 0.546 22.983 ( 0.174 0.174 0.174) 0.302 22.989 ( 0.047 0.047 0.047) 0.082 22.989 ( 0.047 0.047 0.047) 0.082 22.999 ( -0.106 -0.106 -0.106) 0.183 32.839 ( 0.209 0.209 0.209) 0.362 32.851 ( -0.008 -0.008 -0.008) 0.013 32.851 ( -0.008 -0.008 -0.008) 0.013 32.951 ( -1.335 -1.335 -1.335) 2.313 33.023 ( 1.619 1.619 1.619) 2.805 33.023 ( 1.619 1.619 1.619) 2.805 33.105 ( -0.282 -0.282 -0.282) 0.489 33.155 ( -0.957 -0.957 -0.957) 1.658 41.444 ( 8.054 8.054 8.054) 13.949 41.444 ( 8.054 8.054 8.054) 13.949 41.706 ( 4.076 4.076 4.076) 7.060 41.706 ( 4.076 4.076 4.076) 7.060 41.964 ( -0.025 -0.025 -0.025) 0.044 41.964 ( -0.025 -0.025 -0.025) 0.044 42.368 ( 6.263 6.263 6.263) 10.849 42.372 ( -6.756 -6.756 -6.756) 11.702 42.372 ( -6.756 -6.756 -6.756) 11.702 42.847 ( -0.670 -0.670 -0.670) 1.160 42.935 ( -1.555 -1.555 -1.555) 2.693 42.935 ( -1.555 -1.555 -1.555) 2.693 43.913 ( -2.696 -2.696 -2.696) 4.670 43.999 ( -3.106 -3.106 -3.106) 5.380 43.999 ( -3.106 -3.106 -3.106) 5.380 44.224 ( -4.304 -4.304 -4.304) 7.455 ======================= Grid point 115 (22/24) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 6.690 9.353 8.182) 14.113 1.684 ( 4.048 4.860 7.466) 9.785 1.946 ( 0.580 3.884 -0.311) 3.939 2.018 ( -2.773 -2.772 -2.182) 4.487 2.271 ( -1.273 3.157 1.425) 3.691 2.313 ( -4.467 -3.039 2.847) 6.107 2.549 ( 9.809 -5.936 -7.762) 13.846 2.745 ( -5.286 -3.644 -4.761) 7.993 2.880 ( 13.178 6.764 7.162) 16.453 3.180 ( -11.527 2.809 3.651) 12.414 3.419 ( -3.449 -1.439 -2.366) 4.423 3.430 ( -2.309 -1.113 0.450) 2.603 3.538 ( 5.265 6.264 9.762) 12.738 3.588 ( 1.325 7.998 5.257) 9.662 3.668 ( 7.975 6.401 3.903) 10.945 3.781 ( -0.223 4.341 5.855) 7.293 3.862 ( 6.350 3.840 4.108) 8.482 3.980 ( 5.606 2.785 0.355) 6.270 4.000 ( 1.626 10.618 5.794) 12.204 4.150 ( -1.072 -0.966 4.904) 5.111 4.212 ( -3.453 2.257 5.568) 6.929 4.258 ( -6.191 2.495 3.273) 7.434 4.302 ( 4.751 0.197 -1.330) 4.937 4.371 ( -0.705 -0.153 -1.639) 1.791 4.422 ( -0.844 1.362 -0.294) 1.629 4.464 ( -1.760 -2.224 1.144) 3.058 4.496 ( 0.939 2.660 -2.251) 3.609 4.552 ( -1.663 -3.326 2.780) 4.642 4.621 ( 1.664 -1.036 -4.577) 4.979 4.632 ( 2.159 1.135 -4.740) 5.331 4.734 ( -0.244 -3.764 1.519) 4.066 4.793 ( -3.692 -0.811 -0.987) 3.907 4.893 ( 5.180 -1.300 -1.872) 5.660 4.992 ( -3.855 1.400 0.883) 4.196 5.092 ( 2.010 -2.192 -1.799) 3.476 5.116 ( -1.860 -3.506 -2.816) 4.866 5.420 ( 2.117 -0.360 3.019) 3.705 5.472 ( -1.093 -0.599 0.254) 1.273 5.714 ( 2.355 -2.614 -2.277) 4.191 5.771 ( 0.857 -4.304 -7.130) 8.372 5.852 ( -3.009 0.941 1.094) 3.337 5.911 ( -7.469 -1.557 -3.417) 8.360 6.046 ( 1.474 -5.926 -5.583) 8.274 6.147 ( -9.070 -1.775 -5.033) 10.524 6.417 ( 0.656 -4.400 -4.061) 6.024 6.430 ( 0.050 -8.834 -2.830) 9.276 6.585 ( -0.962 -5.852 -8.298) 10.199 6.603 ( -2.100 -7.602 -7.375) 10.798 7.262 ( 6.252 5.820 5.414) 10.113 7.382 ( -5.964 5.098 4.638) 9.114 7.544 ( 3.213 -0.327 -0.984) 3.377 7.574 ( 0.146 -1.261 -0.987) 1.608 7.956 ( -0.293 1.167 1.048) 1.596 7.983 ( -2.857 -0.753 1.855) 3.488 8.133 ( 5.861 -3.047 -4.489) 7.987 8.238 ( -4.827 -3.881 -4.377) 7.584 8.548 ( 2.005 4.767 5.277) 7.389 8.565 ( 0.965 4.611 4.627) 6.603 8.715 ( 3.088 0.889 0.652) 3.279 8.791 ( -4.143 -0.440 -0.600) 4.209 21.767 ( 0.183 -0.528 -0.612) 0.828 21.770 ( 0.083 -0.753 -0.692) 1.026 21.795 ( -0.644 -0.755 -0.803) 1.276 21.798 ( -0.806 -0.977 -1.004) 1.617 21.885 ( 0.770 0.931 1.109) 1.639 21.903 ( -0.952 0.680 1.224) 1.693 21.930 ( 0.836 0.203 -0.322) 0.918 21.944 ( -0.543 -0.127 -0.272) 0.620 22.139 ( 0.534 0.754 0.881) 1.276 22.142 ( 0.318 0.589 1.033) 1.231 22.165 ( 1.748 0.754 0.161) 1.910 22.190 ( -0.264 0.977 0.515) 1.136 22.197 ( 0.670 -0.001 0.575) 0.883 22.212 ( -1.117 -0.359 -0.203) 1.191 22.228 ( -0.109 -0.276 0.012) 0.297 22.231 ( -0.270 -0.034 -0.542) 0.606 22.933 ( 0.048 0.176 0.151) 0.237 22.933 ( -0.025 0.115 0.147) 0.189 22.939 ( 0.371 -0.056 -0.063) 0.381 22.947 ( -0.410 -0.176 -0.176) 0.480 22.986 ( 0.150 0.132 0.132) 0.239 22.988 ( -0.079 0.097 0.101) 0.161 22.992 ( 0.204 -0.048 -0.051) 0.216 22.996 ( -0.197 -0.083 -0.084) 0.230 32.838 ( 0.046 0.316 0.369) 0.489 32.843 ( -0.421 -0.124 0.484) 0.653 32.876 ( 1.849 -0.607 -1.220) 2.297 32.915 ( -2.113 -1.131 -1.437) 2.795 33.048 ( 1.149 1.457 1.579) 2.436 33.056 ( 0.748 0.921 1.413) 1.845 33.105 ( 0.685 0.126 -0.124) 0.708 33.131 ( -1.562 -0.383 -0.482) 1.679 41.544 ( 5.638 8.211 10.126) 14.204 41.645 ( -3.691 5.599 9.689) 11.783 41.666 ( 10.038 6.145 4.138) 12.476 41.847 ( -7.624 3.332 2.402) 8.660 41.910 ( 11.014 4.075 -0.581) 11.758 42.046 ( 2.118 1.367 -1.558) 2.963 42.190 ( -7.228 -3.096 -3.607) 8.651 42.233 ( -6.991 -7.236 -1.998) 10.258 42.570 ( 11.085 1.363 1.585) 11.281 42.764 ( -8.378 1.019 2.119) 8.702 42.904 ( 0.033 -0.682 -1.955) 2.071 42.917 ( -1.032 -0.938 -1.604) 2.126 43.884 ( 0.146 -3.800 -3.126) 4.922 43.920 ( -3.361 -4.515 -2.561) 6.184 44.026 ( 3.900 -5.239 -6.874) 9.482 44.124 ( -5.719 -5.447 -6.024) 9.933 ======================= Grid point 122 (23/24) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 6.488 6.271 5.043) 10.337 1.806 ( 4.314 6.019 2.861) 7.939 1.939 ( -0.617 -3.347 1.068) 3.567 1.963 ( -3.300 -3.189 -1.282) 4.765 2.305 ( 2.977 3.469 1.586) 4.838 2.393 ( -1.822 4.364 -1.953) 5.117 2.423 ( 2.451 -2.822 -3.830) 5.352 2.585 ( -9.724 -10.090 -5.567) 15.078 3.080 ( 11.604 11.488 4.752) 17.006 3.234 ( 0.253 0.004 0.603) 0.654 3.330 ( -5.095 -4.885 -1.583) 7.234 3.365 ( -4.934 -4.316 -2.646) 7.070 3.681 ( 4.020 6.780 10.546) 13.166 3.715 ( 1.004 7.267 8.675) 11.361 3.750 ( 8.800 -0.309 8.936) 12.546 3.829 ( 0.363 -1.678 7.094) 7.299 4.005 ( 3.990 8.929 6.497) 11.741 4.029 ( 6.043 2.961 5.522) 8.706 4.098 ( 5.086 -0.159 8.415) 9.834 4.172 ( -1.530 -5.024 7.257) 8.958 4.221 ( -2.049 7.958 3.869) 9.083 4.290 ( -3.898 -1.503 3.157) 5.236 4.323 ( 1.789 -2.829 1.878) 3.838 4.350 ( 0.041 0.071 2.305) 2.307 4.399 ( -0.439 0.962 0.391) 1.127 4.436 ( -3.740 3.073 0.393) 4.857 4.519 ( 3.133 -6.525 -2.052) 7.523 4.557 ( -1.351 -5.806 -0.811) 6.016 4.612 ( 2.245 6.246 -4.629) 8.092 4.617 ( 2.525 5.758 -4.471) 7.714 4.736 ( -0.479 0.130 -4.194) 4.223 4.780 ( -1.833 -2.929 -4.463) 5.644 4.887 ( 3.871 2.617 -6.346) 7.880 4.987 ( 0.283 -5.810 -2.582) 6.364 5.014 ( -6.889 -0.775 -4.775) 8.418 5.042 ( -3.844 -2.807 -4.398) 6.480 5.476 ( 3.322 5.304 1.507) 6.438 5.512 ( 1.993 3.098 -1.355) 3.925 5.647 ( -3.472 -3.424 -3.038) 5.745 5.670 ( -3.305 -5.409 -4.712) 7.899 5.863 ( 0.141 0.358 1.391) 1.444 5.912 ( 4.113 -5.052 0.852) 6.570 5.923 ( -5.814 1.908 -0.292) 6.126 6.023 ( -6.944 -8.072 0.667) 10.668 6.378 ( 0.524 2.151 -6.807) 7.158 6.406 ( -1.181 1.224 -9.200) 9.356 6.472 ( -2.721 -4.536 -8.082) 9.659 6.492 ( -3.879 -4.425 -9.299) 11.004 7.373 ( 5.969 5.806 5.021) 9.724 7.468 ( 0.523 0.287 3.975) 4.019 7.490 ( -0.593 -0.674 3.226) 3.348 7.550 ( -2.393 -2.451 0.830) 3.525 7.979 ( 2.136 2.559 -1.220) 3.550 8.037 ( -1.289 2.747 -3.111) 4.346 8.059 ( 1.610 -2.177 -4.247) 5.036 8.148 ( -5.032 -5.385 -4.611) 8.694 8.633 ( 3.553 3.688 5.323) 7.386 8.654 ( 3.141 3.313 4.201) 6.203 8.713 ( 0.131 -0.067 3.085) 3.089 8.758 ( -2.806 -2.910 1.907) 4.470 21.763 ( 0.119 0.078 -0.729) 0.743 21.764 ( 0.030 0.076 -0.796) 0.800 21.778 ( -0.723 -0.759 -0.885) 1.372 21.779 ( -0.809 -0.805 -0.990) 1.511 21.906 ( 1.026 1.161 1.353) 2.057 21.921 ( -0.139 0.718 1.124) 1.341 21.927 ( 0.514 -0.346 0.938) 1.124 21.938 ( -0.412 -0.539 0.632) 0.927 22.153 ( 0.635 0.795 0.473) 1.122 22.162 ( -0.029 1.295 0.354) 1.343 22.168 ( 1.166 -0.357 -0.169) 1.231 22.192 ( -0.723 -1.377 0.087) 1.557 22.205 ( 0.192 0.667 0.231) 0.732 22.208 ( 0.099 0.764 -0.003) 0.771 22.223 ( -0.195 -0.376 -0.107) 0.437 22.226 ( -0.281 -0.530 -0.359) 0.699 22.935 ( 0.124 0.122 0.125) 0.214 22.937 ( 0.055 0.116 0.035) 0.134 22.937 ( 0.096 0.038 0.030) 0.108 22.942 ( -0.257 -0.257 -0.066) 0.369 22.988 ( 0.133 0.134 0.068) 0.201 22.990 ( 0.048 0.052 0.016) 0.073 22.991 ( 0.020 0.017 -0.007) 0.027 22.994 ( -0.153 -0.153 -0.048) 0.222 32.845 ( 0.418 0.534 -0.063) 0.681 32.856 ( -0.625 1.121 -0.440) 1.357 32.860 ( 0.979 -0.790 -0.757) 1.468 32.886 ( -1.529 -1.711 -1.114) 2.551 33.075 ( 1.117 1.241 1.179) 2.044 33.081 ( 0.897 1.212 0.830) 1.721 33.102 ( 0.014 -0.238 0.414) 0.477 33.116 ( -1.009 -1.106 0.092) 1.500 41.701 ( 5.322 7.614 8.053) 12.294 41.753 ( 1.927 5.848 5.766) 8.435 41.780 ( 4.852 2.286 5.769) 7.878 41.857 ( -1.092 -3.617 3.885) 5.419 41.969 ( 6.960 3.303 0.851) 7.751 42.037 ( 1.711 -0.315 0.062) 1.741 42.099 ( -5.294 -4.265 -2.339) 7.190 42.138 ( -7.406 -3.896 -3.501) 9.071 42.666 ( 7.421 7.799 2.998) 11.175 42.800 ( -2.517 0.183 3.100) 3.997 42.831 ( -1.310 -4.110 1.641) 4.615 42.876 ( -2.675 -3.140 1.130) 4.277 43.855 ( 0.476 1.021 -5.787) 5.895 43.903 ( -2.871 1.302 -6.772) 7.470 43.924 ( 0.470 -3.558 -7.248) 8.087 44.004 ( -5.937 -6.410 -7.252) 11.354 ======================= Grid point 171 (24/24) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 3.216 3.216 3.216) 5.570 1.868 ( 3.216 3.216 3.216) 5.570 1.936 ( -1.394 -1.394 -1.394) 2.414 1.936 ( -1.394 -1.394 -1.394) 2.414 2.359 ( 1.089 1.089 1.089) 1.885 2.368 ( 0.400 0.400 0.400) 0.693 2.368 ( 0.400 0.400 0.400) 0.693 2.468 ( -6.151 -6.151 -6.151) 10.654 3.176 ( 5.167 5.167 5.167) 8.950 3.243 ( 0.115 0.115 0.115) 0.198 3.290 ( -3.066 -3.066 -3.066) 5.310 3.290 ( -3.066 -3.066 -3.066) 5.310 3.829 ( 5.640 5.640 5.640) 9.768 3.877 ( 3.713 3.713 3.713) 6.430 3.877 ( 3.713 3.713 3.713) 6.430 3.909 ( 1.232 1.232 1.232) 2.134 4.168 ( 8.916 8.916 8.916) 15.443 4.168 ( 8.916 8.916 8.916) 15.443 4.266 ( 3.387 3.387 3.387) 5.866 4.282 ( 3.155 3.155 3.155) 5.464 4.282 ( 3.155 3.155 3.155) 5.464 4.307 ( 1.216 1.216 1.216) 2.107 4.382 ( 1.497 1.497 1.497) 2.594 4.382 ( 1.497 1.497 1.497) 2.594 4.393 ( -0.928 -0.928 -0.928) 1.607 4.437 ( -2.348 -2.348 -2.348) 4.066 4.498 ( -2.568 -2.568 -2.568) 4.448 4.498 ( -2.568 -2.568 -2.568) 4.448 4.575 ( 1.614 1.614 1.614) 2.796 4.575 ( 1.614 1.614 1.614) 2.796 4.698 ( -3.771 -3.771 -3.771) 6.532 4.698 ( -3.771 -3.771 -3.771) 6.532 4.762 ( 0.693 0.693 0.693) 1.200 4.887 ( -6.366 -6.366 -6.366) 11.027 4.913 ( -6.041 -6.041 -6.041) 10.464 4.913 ( -6.041 -6.041 -6.041) 10.464 5.518 ( 1.980 1.980 1.980) 3.429 5.518 ( 1.980 1.980 1.980) 3.429 5.592 ( -2.877 -2.877 -2.877) 4.982 5.592 ( -2.877 -2.877 -2.877) 4.982 5.912 ( 0.911 0.911 0.911) 1.577 5.912 ( 0.911 0.911 0.911) 1.577 5.919 ( 1.147 1.147 1.147) 1.987 5.992 ( -3.732 -3.732 -3.732) 6.463 6.297 ( -1.538 -1.538 -1.538) 2.665 6.297 ( -1.538 -1.538 -1.538) 2.665 6.348 ( -4.601 -4.601 -4.601) 7.969 6.348 ( -4.601 -4.601 -4.601) 7.969 7.467 ( 4.602 4.602 4.602) 7.970 7.532 ( 0.749 0.749 0.749) 1.297 7.532 ( 0.749 0.749 0.749) 1.297 7.545 ( -0.135 -0.135 -0.135) 0.233 7.983 ( 0.029 0.029 0.029) 0.051 7.993 ( -0.723 -0.723 -0.723) 1.253 7.993 ( -0.723 -0.723 -0.723) 1.253 8.058 ( -4.479 -4.479 -4.479) 7.758 8.719 ( 2.745 2.745 2.745) 4.755 8.719 ( 2.745 2.745 2.745) 4.755 8.748 ( 0.787 0.787 0.787) 1.363 8.770 ( -0.714 -0.714 -0.714) 1.237 21.754 ( -0.120 -0.120 -0.120) 0.207 21.754 ( -0.120 -0.120 -0.120) 0.207 21.762 ( -0.648 -0.648 -0.648) 1.122 21.762 ( -0.648 -0.648 -0.648) 1.122 21.931 ( 1.096 1.096 1.096) 1.899 21.941 ( 0.509 0.509 0.509) 0.882 21.941 ( 0.509 0.509 0.509) 0.882 21.947 ( 0.110 0.110 0.110) 0.191 22.164 ( 0.204 0.204 0.204) 0.354 22.164 ( 0.204 0.204 0.204) 0.354 22.165 ( 0.120 0.120 0.120) 0.207 22.181 ( -0.930 -0.930 -0.930) 1.611 22.212 ( 0.326 0.326 0.326) 0.565 22.212 ( 0.326 0.326 0.326) 0.565 22.220 ( -0.216 -0.216 -0.216) 0.375 22.220 ( -0.216 -0.216 -0.216) 0.375 22.938 ( 0.058 0.058 0.058) 0.100 22.938 ( 0.059 0.059 0.059) 0.102 22.938 ( 0.060 0.060 0.060) 0.103 22.941 ( -0.126 -0.126 -0.126) 0.219 22.990 ( 0.074 0.074 0.074) 0.128 22.991 ( 0.017 0.017 0.017) 0.029 22.991 ( 0.017 0.017 0.017) 0.029 22.992 ( -0.090 -0.090 -0.090) 0.156 32.848 ( 0.082 0.082 0.082) 0.142 32.850 ( -0.030 -0.030 -0.030) 0.053 32.850 ( -0.030 -0.030 -0.030) 0.053 32.865 ( -1.033 -1.033 -1.033) 1.790 33.096 ( 0.734 0.734 0.734) 1.271 33.096 ( 0.734 0.734 0.734) 1.271 33.106 ( 0.064 0.064 0.064) 0.111 33.113 ( -0.442 -0.442 -0.442) 0.766 41.843 ( 5.084 5.084 5.084) 8.805 41.843 ( 5.084 5.084 5.084) 8.805 41.900 ( 1.894 1.894 1.894) 3.281 41.900 ( 1.894 1.894 1.894) 3.281 41.999 ( 0.580 0.580 0.580) 1.004 41.999 ( 0.580 0.580 0.580) 1.004 42.059 ( -3.671 -3.671 -3.671) 6.358 42.059 ( -3.671 -3.671 -3.671) 6.358 42.758 ( 5.960 5.960 5.960) 10.323 42.849 ( 0.353 0.353 0.353) 0.612 42.860 ( -0.501 -0.501 -0.501) 0.867 42.860 ( -0.501 -0.501 -0.501) 0.867 43.786 ( -1.366 -1.366 -1.366) 2.366 43.808 ( -2.706 -2.706 -2.706) 4.686 43.808 ( -2.706 -2.706 -2.706) 4.686 43.868 ( -6.181 -6.181 -6.181) 10.705 =================== 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 3/37044 10.0 216.260 216.260 216.260 0.000 0.000 0.000 3/37044 20.0 63.941 63.941 63.941 0.000 0.000 0.000 3/37044 30.0 22.409 22.409 22.409 0.000 0.000 0.000 3/37044 40.0 11.449 11.449 11.449 0.000 0.000 0.000 3/37044 50.0 7.254 7.254 7.254 0.000 0.000 0.000 3/37044 60.0 5.191 5.191 5.191 0.000 0.000 0.000 3/37044 70.0 4.007 4.007 4.007 0.000 0.000 0.000 3/37044 80.0 3.253 3.253 3.253 0.000 0.000 0.000 3/37044 90.0 2.736 2.736 2.736 0.000 0.000 0.000 3/37044 100.0 2.363 2.363 2.363 0.000 0.000 0.000 3/37044 110.0 2.081 2.081 2.081 0.000 0.000 0.000 3/37044 120.0 1.861 1.861 1.861 0.000 0.000 0.000 3/37044 130.0 1.685 1.685 1.685 0.000 0.000 0.000 3/37044 140.0 1.541 1.541 1.541 0.000 0.000 0.000 3/37044 150.0 1.420 1.420 1.420 0.000 0.000 0.000 3/37044 160.0 1.318 1.318 1.318 0.000 0.000 0.000 3/37044 170.0 1.231 1.231 1.231 0.000 0.000 0.000 3/37044 180.0 1.155 1.155 1.155 0.000 0.000 0.000 3/37044 190.0 1.089 1.089 1.089 0.000 0.000 0.000 3/37044 200.0 1.030 1.030 1.030 0.000 0.000 0.000 3/37044 210.0 0.978 0.978 0.978 0.000 0.000 0.000 3/37044 220.0 0.932 0.932 0.932 0.000 0.000 0.000 3/37044 230.0 0.890 0.890 0.890 0.000 0.000 0.000 3/37044 240.0 0.852 0.852 0.852 0.000 0.000 0.000 3/37044 250.0 0.818 0.818 0.818 0.000 0.000 0.000 3/37044 260.0 0.787 0.787 0.787 0.000 0.000 0.000 3/37044 270.0 0.758 0.758 0.758 0.000 0.000 0.000 3/37044 280.0 0.732 0.732 0.732 0.000 0.000 0.000 3/37044 290.0 0.708 0.708 0.708 0.000 0.000 0.000 3/37044 300.0 0.686 0.686 0.686 0.000 0.000 0.000 3/37044 310.0 0.665 0.665 0.665 0.000 0.000 0.000 3/37044 320.0 0.646 0.646 0.646 0.000 0.000 0.000 3/37044 330.0 0.628 0.628 0.628 0.000 0.000 0.000 3/37044 340.0 0.612 0.612 0.612 0.000 0.000 0.000 3/37044 350.0 0.596 0.596 0.596 0.000 0.000 0.000 3/37044 360.0 0.581 0.581 0.581 0.000 0.000 0.000 3/37044 370.0 0.568 0.568 0.568 0.000 0.000 0.000 3/37044 380.0 0.555 0.555 0.555 0.000 0.000 0.000 3/37044 390.0 0.542 0.542 0.542 0.000 0.000 0.000 3/37044 400.0 0.531 0.531 0.531 0.000 0.000 0.000 3/37044 410.0 0.520 0.520 0.520 0.000 0.000 0.000 3/37044 420.0 0.509 0.509 0.509 0.000 0.000 0.000 3/37044 430.0 0.499 0.499 0.499 0.000 0.000 0.000 3/37044 440.0 0.490 0.490 0.490 0.000 0.000 0.000 3/37044 450.0 0.481 0.481 0.481 0.000 0.000 0.000 3/37044 460.0 0.472 0.472 0.472 0.000 0.000 0.000 3/37044 470.0 0.464 0.464 0.464 0.000 0.000 0.000 3/37044 480.0 0.456 0.456 0.456 0.000 0.000 0.000 3/37044 490.0 0.448 0.448 0.448 0.000 0.000 0.000 3/37044 500.0 0.441 0.441 0.441 0.000 0.000 0.000 3/37044 510.0 0.434 0.434 0.434 0.000 0.000 0.000 3/37044 520.0 0.427 0.427 0.427 0.000 0.000 0.000 3/37044 530.0 0.421 0.421 0.421 0.000 0.000 0.000 3/37044 540.0 0.414 0.414 0.414 0.000 0.000 0.000 3/37044 550.0 0.408 0.408 0.408 0.000 0.000 0.000 3/37044 560.0 0.402 0.402 0.402 0.000 0.000 0.000 3/37044 570.0 0.397 0.397 0.397 0.000 0.000 0.000 3/37044 580.0 0.391 0.391 0.391 0.000 0.000 0.000 3/37044 590.0 0.386 0.386 0.386 0.000 0.000 0.000 3/37044 600.0 0.380 0.380 0.380 0.000 0.000 0.000 3/37044 610.0 0.375 0.375 0.375 0.000 0.000 0.000 3/37044 620.0 0.371 0.371 0.371 0.000 0.000 0.000 3/37044 630.0 0.366 0.366 0.366 0.000 0.000 0.000 3/37044 640.0 0.361 0.361 0.361 0.000 0.000 0.000 3/37044 650.0 0.357 0.357 0.357 0.000 0.000 0.000 3/37044 660.0 0.352 0.352 0.352 0.000 0.000 0.000 3/37044 670.0 0.348 0.348 0.348 0.000 0.000 0.000 3/37044 680.0 0.344 0.344 0.344 0.000 0.000 0.000 3/37044 690.0 0.340 0.340 0.340 0.000 0.000 0.000 3/37044 700.0 0.336 0.336 0.336 0.000 0.000 0.000 3/37044 710.0 0.332 0.332 0.332 0.000 0.000 0.000 3/37044 720.0 0.328 0.328 0.328 0.000 0.000 0.000 3/37044 730.0 0.324 0.324 0.324 0.000 0.000 0.000 3/37044 740.0 0.321 0.321 0.321 0.000 0.000 0.000 3/37044 750.0 0.317 0.317 0.317 0.000 0.000 0.000 3/37044 760.0 0.314 0.314 0.314 0.000 0.000 0.000 3/37044 770.0 0.310 0.310 0.310 0.000 0.000 0.000 3/37044 780.0 0.307 0.307 0.307 0.000 0.000 0.000 3/37044 790.0 0.304 0.304 0.304 0.000 0.000 0.000 3/37044 800.0 0.301 0.301 0.301 0.000 0.000 0.000 3/37044 810.0 0.298 0.298 0.298 0.000 0.000 0.000 3/37044 820.0 0.295 0.295 0.295 0.000 0.000 0.000 3/37044 830.0 0.292 0.292 0.292 0.000 0.000 0.000 3/37044 840.0 0.289 0.289 0.289 0.000 0.000 0.000 3/37044 850.0 0.286 0.286 0.286 0.000 0.000 0.000 3/37044 860.0 0.283 0.283 0.283 0.000 0.000 0.000 3/37044 870.0 0.280 0.280 0.280 0.000 0.000 0.000 3/37044 880.0 0.278 0.278 0.278 0.000 0.000 0.000 3/37044 890.0 0.275 0.275 0.275 0.000 0.000 0.000 3/37044 900.0 0.272 0.272 0.272 0.000 0.000 0.000 3/37044 910.0 0.270 0.270 0.270 0.000 0.000 0.000 3/37044 920.0 0.267 0.267 0.267 0.000 0.000 0.000 3/37044 930.0 0.265 0.265 0.265 0.000 0.000 0.000 3/37044 940.0 0.263 0.263 0.263 0.000 0.000 0.000 3/37044 950.0 0.260 0.260 0.260 0.000 0.000 0.000 3/37044 960.0 0.258 0.258 0.258 0.000 0.000 0.000 3/37044 970.0 0.256 0.256 0.256 0.000 0.000 0.000 3/37044 980.0 0.253 0.253 0.253 0.000 0.000 0.000 3/37044 990.0 0.251 0.251 0.251 0.000 0.000 0.000 3/37044 1000.0 0.249 0.249 0.249 0.000 0.000 0.000 3/37044 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 02:50:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|