----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:46:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.695080072681513 0.000000000000000 0.000000000000000 b 0.000000000000000 9.624374180000000 0.000000000000000 c -2.094739750945762 0.000000000000000 7.328302384865855 Atomic positions (fractional): *1 Ge 0.35952253499035 0.53512831090437 0.97675664539612 72.640 2 Ge 0.35952253499035 0.96487168909563 0.47675664539613 72.640 3 Ge 0.64047746500965 0.46487168909563 0.02324335460388 72.640 4 Ge 0.64047746500965 0.03512831090437 0.52324335460388 72.640 *5 As 0.75615584230481 0.39831252426181 0.33526511377405 74.922 *6 As 0.76458886243793 0.60024764166403 0.83419751915319 74.922 7 As 0.23541113756207 0.39975235833597 0.16580248084681 74.922 8 As 0.76458886243793 0.89975235833597 0.33419751915319 74.922 9 As 0.24384415769519 0.89831252426180 0.16473488622595 74.922 10 As 0.24384415769519 0.60168747573820 0.66473488622595 74.922 11 As 0.75615584230481 0.10168747573820 0.83526511377405 74.922 12 As 0.23541113756207 0.10024764166403 0.66580248084681 74.922 *13 Ba 0.48048382564964 0.33790193402386 0.60243971118812 137.327 14 Ba 0.51951617435036 0.83790193402386 0.89756028881188 137.327 15 Ba 0.51951617435036 0.66209806597614 0.39756028881188 137.327 16 Ba 0.48048382564964 0.16209806597614 0.10243971118812 137.327 *17 Ba 0.99830186697781 0.14066481666850 0.24392463453708 137.327 18 Ba 0.00169813302219 0.64066481666850 0.25607536546291 137.327 19 Ba 0.00169813302219 0.85933518333150 0.75607536546291 137.327 20 Ba 0.99830186697781 0.35933518333150 0.74392463453709 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.695080072681513 0.000000000000000 0.000000000000000 b 0.000000000000000 9.624374180000000 0.000000000000000 c -2.094739750945762 0.000000000000000 7.328302384865855 Atomic positions (fractional): *1 Ge 0.35952253499035 0.53512831090437 0.97675664539612 72.640 > 1 2 Ge 0.35952253499035 0.96487168909563 0.47675664539613 72.640 > 2 3 Ge 0.64047746500965 0.46487168909563 0.02324335460388 72.640 > 3 4 Ge 0.64047746500965 0.03512831090437 0.52324335460388 72.640 > 4 *5 As 0.75615584230481 0.39831252426181 0.33526511377405 74.922 > 5 *6 As 0.76458886243793 0.60024764166403 0.83419751915319 74.922 > 6 7 As 0.23541113756207 0.39975235833597 0.16580248084681 74.922 > 7 8 As 0.76458886243793 0.89975235833597 0.33419751915319 74.922 > 8 9 As 0.24384415769519 0.89831252426180 0.16473488622595 74.922 > 9 10 As 0.24384415769519 0.60168747573820 0.66473488622595 74.922 > 10 11 As 0.75615584230481 0.10168747573820 0.83526511377405 74.922 > 11 12 As 0.23541113756207 0.10024764166403 0.66580248084681 74.922 > 12 *13 Ba 0.48048382564964 0.33790193402386 0.60243971118812 137.327 > 13 14 Ba 0.51951617435036 0.83790193402386 0.89756028881188 137.327 > 14 15 Ba 0.51951617435036 0.66209806597614 0.39756028881188 137.327 > 15 16 Ba 0.48048382564964 0.16209806597614 0.10243971118812 137.327 > 16 *17 Ba 0.99830186697781 0.14066481666850 0.24392463453708 137.327 > 17 18 Ba 0.00169813302219 0.64066481666850 0.25607536546291 137.327 > 18 19 Ba 0.00169813302219 0.85933518333150 0.75607536546291 137.327 > 19 20 Ba 0.99830186697781 0.35933518333150 0.74392463453709 137.327 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.390160145363026 0.000000000000000 0.000000000000000 b 0.000000000000000 9.624374180000000 0.000000000000000 c -4.189479501891524 0.000000000000000 14.656604769731709 Atomic positions (fractional): *1 Ge 0.17976126749518 0.53512831090437 0.48837832269806 72.640 > 1 2 Ge 0.67976126749518 0.53512831090437 0.48837832269806 72.640 > 1 3 Ge 0.17976126749518 0.53512831090437 0.98837832269806 72.640 > 1 4 Ge 0.67976126749518 0.53512831090437 0.98837832269806 72.640 > 1 5 Ge 0.17976126749518 0.96487168909563 0.23837832269806 72.640 > 2 6 Ge 0.67976126749518 0.96487168909563 0.23837832269806 72.640 > 2 7 Ge 0.17976126749518 0.96487168909563 0.73837832269806 72.640 > 2 8 Ge 0.67976126749518 0.96487168909563 0.73837832269806 72.640 > 2 9 Ge 0.32023873250482 0.46487168909563 0.01162167730194 72.640 > 3 10 Ge 0.82023873250482 0.46487168909563 0.01162167730194 72.640 > 3 11 Ge 0.32023873250482 0.46487168909563 0.51162167730194 72.640 > 3 12 Ge 0.82023873250482 0.46487168909563 0.51162167730194 72.640 > 3 13 Ge 0.32023873250482 0.03512831090437 0.26162167730194 72.640 > 4 14 Ge 0.82023873250482 0.03512831090437 0.26162167730194 72.640 > 4 15 Ge 0.32023873250482 0.03512831090437 0.76162167730194 72.640 > 4 16 Ge 0.82023873250482 0.03512831090437 0.76162167730194 72.640 > 4 *17 As 0.37807792115240 0.39831252426181 0.16763255688702 74.922 > 5 18 As 0.87807792115240 0.39831252426181 0.16763255688702 74.922 > 5 19 As 0.37807792115240 0.39831252426181 0.66763255688702 74.922 > 5 20 As 0.87807792115240 0.39831252426181 0.66763255688702 74.922 > 5 *21 As 0.38229443121897 0.60024764166403 0.41709875957660 74.922 > 6 22 As 0.88229443121897 0.60024764166403 0.41709875957660 74.922 > 6 23 As 0.38229443121897 0.60024764166403 0.91709875957660 74.922 > 6 24 As 0.88229443121897 0.60024764166403 0.91709875957660 74.922 > 6 25 As 0.11770556878103 0.39975235833597 0.08290124042340 74.922 > 7 26 As 0.61770556878103 0.39975235833597 0.08290124042340 74.922 > 7 27 As 0.11770556878103 0.39975235833597 0.58290124042340 74.922 > 7 28 As 0.61770556878103 0.39975235833597 0.58290124042340 74.922 > 7 29 As 0.38229443121897 0.89975235833597 0.16709875957660 74.922 > 8 30 As 0.88229443121897 0.89975235833597 0.16709875957660 74.922 > 8 31 As 0.38229443121897 0.89975235833597 0.66709875957660 74.922 > 8 32 As 0.88229443121897 0.89975235833597 0.66709875957660 74.922 > 8 33 As 0.12192207884760 0.89831252426180 0.08236744311298 74.922 > 9 34 As 0.62192207884760 0.89831252426180 0.08236744311298 74.922 > 9 35 As 0.12192207884760 0.89831252426180 0.58236744311298 74.922 > 9 36 As 0.62192207884760 0.89831252426180 0.58236744311298 74.922 > 9 37 As 0.12192207884760 0.60168747573820 0.33236744311298 74.922 > 10 38 As 0.62192207884760 0.60168747573820 0.33236744311298 74.922 > 10 39 As 0.12192207884760 0.60168747573820 0.83236744311298 74.922 > 10 40 As 0.62192207884760 0.60168747573820 0.83236744311298 74.922 > 10 41 As 0.37807792115240 0.10168747573820 0.41763255688702 74.922 > 11 42 As 0.87807792115240 0.10168747573820 0.41763255688702 74.922 > 11 43 As 0.37807792115240 0.10168747573820 0.91763255688702 74.922 > 11 44 As 0.87807792115240 0.10168747573820 0.91763255688702 74.922 > 11 45 As 0.11770556878103 0.10024764166403 0.33290124042340 74.922 > 12 46 As 0.61770556878103 0.10024764166403 0.33290124042340 74.922 > 12 47 As 0.11770556878103 0.10024764166403 0.83290124042340 74.922 > 12 48 As 0.61770556878103 0.10024764166403 0.83290124042340 74.922 > 12 *49 Ba 0.24024191282482 0.33790193402386 0.30121985559406 137.327 > 13 50 Ba 0.74024191282482 0.33790193402386 0.30121985559406 137.327 > 13 51 Ba 0.24024191282482 0.33790193402386 0.80121985559406 137.327 > 13 52 Ba 0.74024191282482 0.33790193402386 0.80121985559406 137.327 > 13 53 Ba 0.25975808717518 0.83790193402386 0.44878014440594 137.327 > 14 54 Ba 0.75975808717518 0.83790193402386 0.44878014440594 137.327 > 14 55 Ba 0.25975808717518 0.83790193402386 0.94878014440594 137.327 > 14 56 Ba 0.75975808717518 0.83790193402386 0.94878014440594 137.327 > 14 57 Ba 0.25975808717518 0.66209806597614 0.19878014440594 137.327 > 15 58 Ba 0.75975808717518 0.66209806597614 0.19878014440594 137.327 > 15 59 Ba 0.25975808717518 0.66209806597614 0.69878014440594 137.327 > 15 60 Ba 0.75975808717518 0.66209806597614 0.69878014440594 137.327 > 15 61 Ba 0.24024191282482 0.16209806597614 0.05121985559406 137.327 > 16 62 Ba 0.74024191282482 0.16209806597614 0.05121985559406 137.327 > 16 63 Ba 0.24024191282482 0.16209806597614 0.55121985559406 137.327 > 16 64 Ba 0.74024191282482 0.16209806597614 0.55121985559406 137.327 > 16 *65 Ba 0.49915093348891 0.14066481666850 0.12196231726854 137.327 > 17 66 Ba 0.99915093348891 0.14066481666850 0.12196231726854 137.327 > 17 67 Ba 0.49915093348891 0.14066481666850 0.62196231726854 137.327 > 17 68 Ba 0.99915093348891 0.14066481666850 0.62196231726854 137.327 > 17 69 Ba 0.00084906651109 0.64066481666850 0.12803768273146 137.327 > 18 70 Ba 0.50084906651109 0.64066481666850 0.12803768273146 137.327 > 18 71 Ba 0.00084906651109 0.64066481666850 0.62803768273146 137.327 > 18 72 Ba 0.50084906651109 0.64066481666850 0.62803768273146 137.327 > 18 73 Ba 0.00084906651109 0.85933518333150 0.37803768273146 137.327 > 19 74 Ba 0.50084906651109 0.85933518333150 0.37803768273146 137.327 > 19 75 Ba 0.00084906651109 0.85933518333150 0.87803768273146 137.327 > 19 76 Ba 0.50084906651109 0.85933518333150 0.87803768273146 137.327 > 19 77 Ba 0.49915093348891 0.35933518333150 0.37196231726854 137.327 > 20 78 Ba 0.99915093348891 0.35933518333150 0.37196231726854 137.327 > 20 79 Ba 0.49915093348891 0.35933518333150 0.87196231726854 137.327 > 20 80 Ba 0.99915093348891 0.35933518333150 0.87196231726854 137.327 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.5427535 0.0000000 0.2555783 0.0000000 13.4501341 0.0000000 0.2565558 0.0000000 14.6788434 -------------------------- Born effective charges -------------------------- 1 Ge 1.0151848 0.5316486 -0.1828710 -0.1212867 0.3210155 -1.1121348 -0.2436672 -1.0855176 1.7617862 2 Ge 1.0151848 -0.5316486 -0.1828710 0.1212867 0.3210155 1.1121348 -0.2436672 1.0855176 1.7617862 3 Ge 1.0151848 0.5316486 -0.1828710 -0.1212867 0.3210155 -1.1121348 -0.2436672 -1.0855176 1.7617862 4 Ge 1.0151848 -0.5316486 -0.1828710 0.1212867 0.3210155 1.1121348 -0.2436672 1.0855176 1.7617862 5 As -2.6857924 0.0932562 -0.7224801 0.1689676 -2.6883584 0.8056686 -0.4746739 0.3198212 -3.6273734 6 As -3.3678948 -0.8022636 0.4069689 -0.3795284 -2.8717934 0.1696222 0.1488005 0.1844363 -2.9376727 7 As -3.3678948 -0.8022636 0.4069689 -0.3795284 -2.8717934 0.1696222 0.1488005 0.1844363 -2.9376727 8 As -3.3678948 0.8022636 0.4069689 0.3795284 -2.8717934 -0.1696222 0.1488005 -0.1844363 -2.9376727 9 As -2.6857924 -0.0932562 -0.7224801 -0.1689676 -2.6883584 -0.8056686 -0.4746739 -0.3198212 -3.6273734 10 As -2.6857924 0.0932562 -0.7224801 0.1689676 -2.6883584 0.8056686 -0.4746739 0.3198212 -3.6273734 11 As -2.6857924 -0.0932562 -0.7224801 -0.1689676 -2.6883584 -0.8056686 -0.4746739 -0.3198212 -3.6273734 12 As -3.3678948 0.8022636 0.4069689 0.3795284 -2.8717934 -0.1696222 0.1488005 -0.1844363 -2.9376727 13 Ba 0.7100876 0.0119595 -0.2894380 0.1464947 2.5215292 -0.4032874 -0.0023966 0.1207215 1.7681077 14 Ba 0.7100876 -0.0119595 -0.2894380 -0.1464947 2.5215292 0.4032874 -0.0023966 -0.1207215 1.7681077 15 Ba 0.7100876 0.0119595 -0.2894380 0.1464947 2.5215292 -0.4032874 -0.0023966 0.1207215 1.7681077 16 Ba 0.7100876 -0.0119595 -0.2894380 -0.1464947 2.5215292 0.4032874 -0.0023966 -0.1207215 1.7681077 17 Ba 4.3284148 0.3974129 0.7878201 0.0837133 2.7176070 -0.1421424 0.5719372 -0.7528915 3.0351520 18 Ba 4.3284148 -0.3974129 0.7878201 -0.0837133 2.7176070 0.1421424 0.5719372 0.7528915 3.0351520 19 Ba 4.3284148 0.3974129 0.7878201 0.0837133 2.7176070 -0.1421424 0.5719372 -0.7528915 3.0351520 20 Ba 4.3284148 -0.3974129 0.7878201 -0.0837133 2.7176070 0.1421424 0.5719372 0.7528915 3.0351520 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1890 Number of blocks in projector: 1890 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 230 Use standard eigh solver. Tree of FC basis block matrices: - (1890, 1846), data: False |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 391), data: True |-- (400, 390), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.242 Solver_block: 200 / 640 - Time: 2.208 Solver_block: 300 / 640 - Time: 2.204 Solver_block: 400 / 640 - Time: 2.204 Solver_block: 500 / 640 - Time: 2.209 Solver_block: 600 / 640 - Time: 2.201 Solver_block: 640 / 640 - Time: 0.943 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.258 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1890 Number of blocks in projector: 1890 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 230 Use standard eigh solver. Tree of FC basis block matrices: - (1890, 1846), data: False |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 391), data: True |-- (400, 390), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:46:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:46:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.695080072681513 0.000000000000000 0.000000000000000 b 0.000000000000000 9.624374180000000 0.000000000000000 c -2.094739750945762 0.000000000000000 7.328302384865855 Atomic positions (fractional): 1 Ge 0.35952253499035 0.53512831090437 0.97675664539612 72.640 2 Ge 0.35952253499035 0.96487168909563 0.47675664539613 72.640 3 Ge 0.64047746500965 0.46487168909563 0.02324335460388 72.640 4 Ge 0.64047746500965 0.03512831090437 0.52324335460388 72.640 5 As 0.75615584230481 0.39831252426181 0.33526511377405 74.922 6 As 0.76458886243793 0.60024764166403 0.83419751915319 74.922 7 As 0.23541113756207 0.39975235833597 0.16580248084681 74.922 8 As 0.76458886243793 0.89975235833597 0.33419751915319 74.922 9 As 0.24384415769519 0.89831252426180 0.16473488622595 74.922 10 As 0.24384415769519 0.60168747573820 0.66473488622595 74.922 11 As 0.75615584230481 0.10168747573820 0.83526511377405 74.922 12 As 0.23541113756207 0.10024764166403 0.66580248084681 74.922 13 Ba 0.48048382564964 0.33790193402386 0.60243971118812 137.327 14 Ba 0.51951617435036 0.83790193402386 0.89756028881188 137.327 15 Ba 0.51951617435036 0.66209806597614 0.39756028881188 137.327 16 Ba 0.48048382564964 0.16209806597614 0.10243971118812 137.327 17 Ba 0.99830186697781 0.14066481666850 0.24392463453708 137.327 18 Ba 0.00169813302219 0.64066481666850 0.25607536546291 137.327 19 Ba 0.00169813302219 0.85933518333150 0.75607536546291 137.327 20 Ba 0.99830186697781 0.35933518333150 0.74392463453709 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.390160145363026 0.000000000000000 0.000000000000000 b 0.000000000000000 9.624374180000000 0.000000000000000 c -4.189479501891524 0.000000000000000 14.656604769731709 Atomic positions (fractional): 1 Ge 0.17976126749518 0.53512831090437 0.48837832269806 72.640 > 1 2 Ge 0.67976126749518 0.53512831090437 0.48837832269806 72.640 > 1 3 Ge 0.17976126749518 0.53512831090437 0.98837832269806 72.640 > 1 4 Ge 0.67976126749518 0.53512831090437 0.98837832269806 72.640 > 1 5 Ge 0.17976126749518 0.96487168909563 0.23837832269806 72.640 > 5 6 Ge 0.67976126749518 0.96487168909563 0.23837832269806 72.640 > 5 7 Ge 0.17976126749518 0.96487168909563 0.73837832269806 72.640 > 5 8 Ge 0.67976126749518 0.96487168909563 0.73837832269806 72.640 > 5 9 Ge 0.32023873250482 0.46487168909563 0.01162167730194 72.640 > 9 10 Ge 0.82023873250482 0.46487168909563 0.01162167730194 72.640 > 9 11 Ge 0.32023873250482 0.46487168909563 0.51162167730194 72.640 > 9 12 Ge 0.82023873250482 0.46487168909563 0.51162167730194 72.640 > 9 13 Ge 0.32023873250482 0.03512831090437 0.26162167730194 72.640 > 13 14 Ge 0.82023873250482 0.03512831090437 0.26162167730194 72.640 > 13 15 Ge 0.32023873250482 0.03512831090437 0.76162167730194 72.640 > 13 16 Ge 0.82023873250482 0.03512831090437 0.76162167730194 72.640 > 13 17 As 0.37807792115240 0.39831252426181 0.16763255688702 74.922 > 17 18 As 0.87807792115240 0.39831252426181 0.16763255688702 74.922 > 17 19 As 0.37807792115240 0.39831252426181 0.66763255688702 74.922 > 17 20 As 0.87807792115240 0.39831252426181 0.66763255688702 74.922 > 17 21 As 0.38229443121897 0.60024764166403 0.41709875957660 74.922 > 21 22 As 0.88229443121897 0.60024764166403 0.41709875957660 74.922 > 21 23 As 0.38229443121897 0.60024764166403 0.91709875957660 74.922 > 21 24 As 0.88229443121897 0.60024764166403 0.91709875957660 74.922 > 21 25 As 0.11770556878103 0.39975235833597 0.08290124042340 74.922 > 25 26 As 0.61770556878103 0.39975235833597 0.08290124042340 74.922 > 25 27 As 0.11770556878103 0.39975235833597 0.58290124042340 74.922 > 25 28 As 0.61770556878103 0.39975235833597 0.58290124042340 74.922 > 25 29 As 0.38229443121897 0.89975235833597 0.16709875957660 74.922 > 29 30 As 0.88229443121897 0.89975235833597 0.16709875957660 74.922 > 29 31 As 0.38229443121897 0.89975235833597 0.66709875957660 74.922 > 29 32 As 0.88229443121897 0.89975235833597 0.66709875957660 74.922 > 29 33 As 0.12192207884760 0.89831252426180 0.08236744311298 74.922 > 33 34 As 0.62192207884760 0.89831252426180 0.08236744311298 74.922 > 33 35 As 0.12192207884760 0.89831252426180 0.58236744311298 74.922 > 33 36 As 0.62192207884760 0.89831252426180 0.58236744311298 74.922 > 33 37 As 0.12192207884760 0.60168747573820 0.33236744311298 74.922 > 37 38 As 0.62192207884760 0.60168747573820 0.33236744311298 74.922 > 37 39 As 0.12192207884760 0.60168747573820 0.83236744311298 74.922 > 37 40 As 0.62192207884760 0.60168747573820 0.83236744311298 74.922 > 37 41 As 0.37807792115240 0.10168747573820 0.41763255688702 74.922 > 41 42 As 0.87807792115240 0.10168747573820 0.41763255688702 74.922 > 41 43 As 0.37807792115240 0.10168747573820 0.91763255688702 74.922 > 41 44 As 0.87807792115240 0.10168747573820 0.91763255688702 74.922 > 41 45 As 0.11770556878103 0.10024764166403 0.33290124042340 74.922 > 45 46 As 0.61770556878103 0.10024764166403 0.33290124042340 74.922 > 45 47 As 0.11770556878103 0.10024764166403 0.83290124042340 74.922 > 45 48 As 0.61770556878103 0.10024764166403 0.83290124042340 74.922 > 45 49 Ba 0.24024191282482 0.33790193402386 0.30121985559406 137.327 > 49 50 Ba 0.74024191282482 0.33790193402386 0.30121985559406 137.327 > 49 51 Ba 0.24024191282482 0.33790193402386 0.80121985559406 137.327 > 49 52 Ba 0.74024191282482 0.33790193402386 0.80121985559406 137.327 > 49 53 Ba 0.25975808717518 0.83790193402386 0.44878014440594 137.327 > 53 54 Ba 0.75975808717518 0.83790193402386 0.44878014440594 137.327 > 53 55 Ba 0.25975808717518 0.83790193402386 0.94878014440594 137.327 > 53 56 Ba 0.75975808717518 0.83790193402386 0.94878014440594 137.327 > 53 57 Ba 0.25975808717518 0.66209806597614 0.19878014440594 137.327 > 57 58 Ba 0.75975808717518 0.66209806597614 0.19878014440594 137.327 > 57 59 Ba 0.25975808717518 0.66209806597614 0.69878014440594 137.327 > 57 60 Ba 0.75975808717518 0.66209806597614 0.69878014440594 137.327 > 57 61 Ba 0.24024191282482 0.16209806597614 0.05121985559406 137.327 > 61 62 Ba 0.74024191282482 0.16209806597614 0.05121985559406 137.327 > 61 63 Ba 0.24024191282482 0.16209806597614 0.55121985559406 137.327 > 61 64 Ba 0.74024191282482 0.16209806597614 0.55121985559406 137.327 > 61 65 Ba 0.49915093348891 0.14066481666850 0.12196231726854 137.327 > 65 66 Ba 0.99915093348891 0.14066481666850 0.12196231726854 137.327 > 65 67 Ba 0.49915093348891 0.14066481666850 0.62196231726854 137.327 > 65 68 Ba 0.99915093348891 0.14066481666850 0.62196231726854 137.327 > 65 69 Ba 0.00084906651109 0.64066481666850 0.12803768273146 137.327 > 69 70 Ba 0.50084906651109 0.64066481666850 0.12803768273146 137.327 > 69 71 Ba 0.00084906651109 0.64066481666850 0.62803768273146 137.327 > 69 72 Ba 0.50084906651109 0.64066481666850 0.62803768273146 137.327 > 69 73 Ba 0.00084906651109 0.85933518333150 0.37803768273146 137.327 > 73 74 Ba 0.50084906651109 0.85933518333150 0.37803768273146 137.327 > 73 75 Ba 0.00084906651109 0.85933518333150 0.87803768273146 137.327 > 73 76 Ba 0.50084906651109 0.85933518333150 0.87803768273146 137.327 > 73 77 Ba 0.49915093348891 0.35933518333150 0.37196231726854 137.327 > 77 78 Ba 0.99915093348891 0.35933518333150 0.37196231726854 137.327 > 77 79 Ba 0.49915093348891 0.35933518333150 0.87196231726854 137.327 > 77 80 Ba 0.99915093348891 0.35933518333150 0.87196231726854 137.327 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.5427535 0.0000000 0.2555783 0.0000000 13.4501341 0.0000000 0.2565558 0.0000000 14.6788434 -------------------------- Born effective charges -------------------------- 1 Ge 1.0151848 0.5316486 -0.1828710 -0.1212867 0.3210155 -1.1121348 -0.2436672 -1.0855176 1.7617862 2 Ge 1.0151848 -0.5316486 -0.1828710 0.1212867 0.3210155 1.1121348 -0.2436672 1.0855176 1.7617862 3 Ge 1.0151848 0.5316486 -0.1828710 -0.1212867 0.3210155 -1.1121348 -0.2436672 -1.0855176 1.7617862 4 Ge 1.0151848 -0.5316486 -0.1828710 0.1212867 0.3210155 1.1121348 -0.2436672 1.0855176 1.7617862 5 As -2.6857924 0.0932562 -0.7224801 0.1689676 -2.6883584 0.8056686 -0.4746739 0.3198212 -3.6273734 6 As -3.3678948 -0.8022636 0.4069689 -0.3795284 -2.8717934 0.1696222 0.1488005 0.1844363 -2.9376727 7 As -3.3678948 -0.8022636 0.4069689 -0.3795284 -2.8717934 0.1696222 0.1488005 0.1844363 -2.9376727 8 As -3.3678948 0.8022636 0.4069689 0.3795284 -2.8717934 -0.1696222 0.1488005 -0.1844363 -2.9376727 9 As -2.6857924 -0.0932562 -0.7224801 -0.1689676 -2.6883584 -0.8056686 -0.4746739 -0.3198212 -3.6273734 10 As -2.6857924 0.0932562 -0.7224801 0.1689676 -2.6883584 0.8056686 -0.4746739 0.3198212 -3.6273734 11 As -2.6857924 -0.0932562 -0.7224801 -0.1689676 -2.6883584 -0.8056686 -0.4746739 -0.3198212 -3.6273734 12 As -3.3678948 0.8022636 0.4069689 0.3795284 -2.8717934 -0.1696222 0.1488005 -0.1844363 -2.9376727 13 Ba 0.7100876 0.0119595 -0.2894380 0.1464947 2.5215292 -0.4032874 -0.0023966 0.1207215 1.7681077 14 Ba 0.7100876 -0.0119595 -0.2894380 -0.1464947 2.5215292 0.4032874 -0.0023966 -0.1207215 1.7681077 15 Ba 0.7100876 0.0119595 -0.2894380 0.1464947 2.5215292 -0.4032874 -0.0023966 0.1207215 1.7681077 16 Ba 0.7100876 -0.0119595 -0.2894380 -0.1464947 2.5215292 0.4032874 -0.0023966 -0.1207215 1.7681077 17 Ba 4.3284148 0.3974129 0.7878201 0.0837133 2.7176070 -0.1421424 0.5719372 -0.7528915 3.0351520 18 Ba 4.3284148 -0.3974129 0.7878201 -0.0837133 2.7176070 0.1421424 0.5719372 0.7528915 3.0351520 19 Ba 4.3284148 0.3974129 0.7878201 0.0837133 2.7176070 -0.1421424 0.5719372 -0.7528915 3.0351520 20 Ba 4.3284148 -0.3974129 0.7878201 -0.0837133 2.7176070 0.1421424 0.5719372 0.7528915 3.0351520 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0027 0.0000 0.0096] [ 0.0027 0.0000 -0.0096] Computing fc3[ 17, 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] [-0.0027 0.0000 0.0096] [ 0.0027 0.0000 -0.0096] Computing fc3[ 21, 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] [-0.0027 0.0000 0.0096] [ 0.0027 0.0000 -0.0096] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0027 0.0000 0.0096] [ 0.0027 0.0000 -0.0096] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0027 0.0000 0.0096] [ 0.0027 0.0000 -0.0096] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xz) -0.00000001 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:47:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:47:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.695080072681513 0.000000000000000 0.000000000000000 b 0.000000000000000 9.624374180000000 0.000000000000000 c -2.094739750945762 0.000000000000000 7.328302384865855 Atomic positions (fractional): 1 Ge 0.35952253499035 0.53512831090437 0.97675664539612 72.640 2 Ge 0.35952253499035 0.96487168909563 0.47675664539613 72.640 3 Ge 0.64047746500965 0.46487168909563 0.02324335460388 72.640 4 Ge 0.64047746500965 0.03512831090437 0.52324335460388 72.640 5 As 0.75615584230481 0.39831252426181 0.33526511377405 74.922 6 As 0.76458886243793 0.60024764166403 0.83419751915319 74.922 7 As 0.23541113756207 0.39975235833597 0.16580248084681 74.922 8 As 0.76458886243793 0.89975235833597 0.33419751915319 74.922 9 As 0.24384415769519 0.89831252426180 0.16473488622595 74.922 10 As 0.24384415769519 0.60168747573820 0.66473488622595 74.922 11 As 0.75615584230481 0.10168747573820 0.83526511377405 74.922 12 As 0.23541113756207 0.10024764166403 0.66580248084681 74.922 13 Ba 0.48048382564964 0.33790193402386 0.60243971118812 137.327 14 Ba 0.51951617435036 0.83790193402386 0.89756028881188 137.327 15 Ba 0.51951617435036 0.66209806597614 0.39756028881188 137.327 16 Ba 0.48048382564964 0.16209806597614 0.10243971118812 137.327 17 Ba 0.99830186697781 0.14066481666850 0.24392463453708 137.327 18 Ba 0.00169813302219 0.64066481666850 0.25607536546291 137.327 19 Ba 0.00169813302219 0.85933518333150 0.75607536546291 137.327 20 Ba 0.99830186697781 0.35933518333150 0.74392463453709 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.390160145363026 0.000000000000000 0.000000000000000 b 0.000000000000000 9.624374180000000 0.000000000000000 c -4.189479501891524 0.000000000000000 14.656604769731709 Atomic positions (fractional): 1 Ge 0.17976126749518 0.53512831090437 0.48837832269806 72.640 > 1 2 Ge 0.67976126749518 0.53512831090437 0.48837832269806 72.640 > 1 3 Ge 0.17976126749518 0.53512831090437 0.98837832269806 72.640 > 1 4 Ge 0.67976126749518 0.53512831090437 0.98837832269806 72.640 > 1 5 Ge 0.17976126749518 0.96487168909563 0.23837832269806 72.640 > 5 6 Ge 0.67976126749518 0.96487168909563 0.23837832269806 72.640 > 5 7 Ge 0.17976126749518 0.96487168909563 0.73837832269806 72.640 > 5 8 Ge 0.67976126749518 0.96487168909563 0.73837832269806 72.640 > 5 9 Ge 0.32023873250482 0.46487168909563 0.01162167730194 72.640 > 9 10 Ge 0.82023873250482 0.46487168909563 0.01162167730194 72.640 > 9 11 Ge 0.32023873250482 0.46487168909563 0.51162167730194 72.640 > 9 12 Ge 0.82023873250482 0.46487168909563 0.51162167730194 72.640 > 9 13 Ge 0.32023873250482 0.03512831090437 0.26162167730194 72.640 > 13 14 Ge 0.82023873250482 0.03512831090437 0.26162167730194 72.640 > 13 15 Ge 0.32023873250482 0.03512831090437 0.76162167730194 72.640 > 13 16 Ge 0.82023873250482 0.03512831090437 0.76162167730194 72.640 > 13 17 As 0.37807792115240 0.39831252426181 0.16763255688702 74.922 > 17 18 As 0.87807792115240 0.39831252426181 0.16763255688702 74.922 > 17 19 As 0.37807792115240 0.39831252426181 0.66763255688702 74.922 > 17 20 As 0.87807792115240 0.39831252426181 0.66763255688702 74.922 > 17 21 As 0.38229443121897 0.60024764166403 0.41709875957660 74.922 > 21 22 As 0.88229443121897 0.60024764166403 0.41709875957660 74.922 > 21 23 As 0.38229443121897 0.60024764166403 0.91709875957660 74.922 > 21 24 As 0.88229443121897 0.60024764166403 0.91709875957660 74.922 > 21 25 As 0.11770556878103 0.39975235833597 0.08290124042340 74.922 > 25 26 As 0.61770556878103 0.39975235833597 0.08290124042340 74.922 > 25 27 As 0.11770556878103 0.39975235833597 0.58290124042340 74.922 > 25 28 As 0.61770556878103 0.39975235833597 0.58290124042340 74.922 > 25 29 As 0.38229443121897 0.89975235833597 0.16709875957660 74.922 > 29 30 As 0.88229443121897 0.89975235833597 0.16709875957660 74.922 > 29 31 As 0.38229443121897 0.89975235833597 0.66709875957660 74.922 > 29 32 As 0.88229443121897 0.89975235833597 0.66709875957660 74.922 > 29 33 As 0.12192207884760 0.89831252426180 0.08236744311298 74.922 > 33 34 As 0.62192207884760 0.89831252426180 0.08236744311298 74.922 > 33 35 As 0.12192207884760 0.89831252426180 0.58236744311298 74.922 > 33 36 As 0.62192207884760 0.89831252426180 0.58236744311298 74.922 > 33 37 As 0.12192207884760 0.60168747573820 0.33236744311298 74.922 > 37 38 As 0.62192207884760 0.60168747573820 0.33236744311298 74.922 > 37 39 As 0.12192207884760 0.60168747573820 0.83236744311298 74.922 > 37 40 As 0.62192207884760 0.60168747573820 0.83236744311298 74.922 > 37 41 As 0.37807792115240 0.10168747573820 0.41763255688702 74.922 > 41 42 As 0.87807792115240 0.10168747573820 0.41763255688702 74.922 > 41 43 As 0.37807792115240 0.10168747573820 0.91763255688702 74.922 > 41 44 As 0.87807792115240 0.10168747573820 0.91763255688702 74.922 > 41 45 As 0.11770556878103 0.10024764166403 0.33290124042340 74.922 > 45 46 As 0.61770556878103 0.10024764166403 0.33290124042340 74.922 > 45 47 As 0.11770556878103 0.10024764166403 0.83290124042340 74.922 > 45 48 As 0.61770556878103 0.10024764166403 0.83290124042340 74.922 > 45 49 Ba 0.24024191282482 0.33790193402386 0.30121985559406 137.327 > 49 50 Ba 0.74024191282482 0.33790193402386 0.30121985559406 137.327 > 49 51 Ba 0.24024191282482 0.33790193402386 0.80121985559406 137.327 > 49 52 Ba 0.74024191282482 0.33790193402386 0.80121985559406 137.327 > 49 53 Ba 0.25975808717518 0.83790193402386 0.44878014440594 137.327 > 53 54 Ba 0.75975808717518 0.83790193402386 0.44878014440594 137.327 > 53 55 Ba 0.25975808717518 0.83790193402386 0.94878014440594 137.327 > 53 56 Ba 0.75975808717518 0.83790193402386 0.94878014440594 137.327 > 53 57 Ba 0.25975808717518 0.66209806597614 0.19878014440594 137.327 > 57 58 Ba 0.75975808717518 0.66209806597614 0.19878014440594 137.327 > 57 59 Ba 0.25975808717518 0.66209806597614 0.69878014440594 137.327 > 57 60 Ba 0.75975808717518 0.66209806597614 0.69878014440594 137.327 > 57 61 Ba 0.24024191282482 0.16209806597614 0.05121985559406 137.327 > 61 62 Ba 0.74024191282482 0.16209806597614 0.05121985559406 137.327 > 61 63 Ba 0.24024191282482 0.16209806597614 0.55121985559406 137.327 > 61 64 Ba 0.74024191282482 0.16209806597614 0.55121985559406 137.327 > 61 65 Ba 0.49915093348891 0.14066481666850 0.12196231726854 137.327 > 65 66 Ba 0.99915093348891 0.14066481666850 0.12196231726854 137.327 > 65 67 Ba 0.49915093348891 0.14066481666850 0.62196231726854 137.327 > 65 68 Ba 0.99915093348891 0.14066481666850 0.62196231726854 137.327 > 65 69 Ba 0.00084906651109 0.64066481666850 0.12803768273146 137.327 > 69 70 Ba 0.50084906651109 0.64066481666850 0.12803768273146 137.327 > 69 71 Ba 0.00084906651109 0.64066481666850 0.62803768273146 137.327 > 69 72 Ba 0.50084906651109 0.64066481666850 0.62803768273146 137.327 > 69 73 Ba 0.00084906651109 0.85933518333150 0.37803768273146 137.327 > 73 74 Ba 0.50084906651109 0.85933518333150 0.37803768273146 137.327 > 73 75 Ba 0.00084906651109 0.85933518333150 0.87803768273146 137.327 > 73 76 Ba 0.50084906651109 0.85933518333150 0.87803768273146 137.327 > 73 77 Ba 0.49915093348891 0.35933518333150 0.37196231726854 137.327 > 77 78 Ba 0.99915093348891 0.35933518333150 0.37196231726854 137.327 > 77 79 Ba 0.49915093348891 0.35933518333150 0.87196231726854 137.327 > 77 80 Ba 0.99915093348891 0.35933518333150 0.87196231726854 137.327 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.5427535 0.0000000 0.2555783 0.0000000 13.4501341 0.0000000 0.2565558 0.0000000 14.6788434 -------------------------- Born effective charges -------------------------- 1 Ge 1.0151848 0.5316486 -0.1828710 -0.1212867 0.3210155 -1.1121348 -0.2436672 -1.0855176 1.7617862 2 Ge 1.0151848 -0.5316486 -0.1828710 0.1212867 0.3210155 1.1121348 -0.2436672 1.0855176 1.7617862 3 Ge 1.0151848 0.5316486 -0.1828710 -0.1212867 0.3210155 -1.1121348 -0.2436672 -1.0855176 1.7617862 4 Ge 1.0151848 -0.5316486 -0.1828710 0.1212867 0.3210155 1.1121348 -0.2436672 1.0855176 1.7617862 5 As -2.6857924 0.0932562 -0.7224801 0.1689676 -2.6883584 0.8056686 -0.4746739 0.3198212 -3.6273734 6 As -3.3678948 -0.8022636 0.4069689 -0.3795284 -2.8717934 0.1696222 0.1488005 0.1844363 -2.9376727 7 As -3.3678948 -0.8022636 0.4069689 -0.3795284 -2.8717934 0.1696222 0.1488005 0.1844363 -2.9376727 8 As -3.3678948 0.8022636 0.4069689 0.3795284 -2.8717934 -0.1696222 0.1488005 -0.1844363 -2.9376727 9 As -2.6857924 -0.0932562 -0.7224801 -0.1689676 -2.6883584 -0.8056686 -0.4746739 -0.3198212 -3.6273734 10 As -2.6857924 0.0932562 -0.7224801 0.1689676 -2.6883584 0.8056686 -0.4746739 0.3198212 -3.6273734 11 As -2.6857924 -0.0932562 -0.7224801 -0.1689676 -2.6883584 -0.8056686 -0.4746739 -0.3198212 -3.6273734 12 As -3.3678948 0.8022636 0.4069689 0.3795284 -2.8717934 -0.1696222 0.1488005 -0.1844363 -2.9376727 13 Ba 0.7100876 0.0119595 -0.2894380 0.1464947 2.5215292 -0.4032874 -0.0023966 0.1207215 1.7681077 14 Ba 0.7100876 -0.0119595 -0.2894380 -0.1464947 2.5215292 0.4032874 -0.0023966 -0.1207215 1.7681077 15 Ba 0.7100876 0.0119595 -0.2894380 0.1464947 2.5215292 -0.4032874 -0.0023966 0.1207215 1.7681077 16 Ba 0.7100876 -0.0119595 -0.2894380 -0.1464947 2.5215292 0.4032874 -0.0023966 -0.1207215 1.7681077 17 Ba 4.3284148 0.3974129 0.7878201 0.0837133 2.7176070 -0.1421424 0.5719372 -0.7528915 3.0351520 18 Ba 4.3284148 -0.3974129 0.7878201 -0.0837133 2.7176070 0.1421424 0.5719372 0.7528915 3.0351520 19 Ba 4.3284148 0.3974129 0.7878201 0.0837133 2.7176070 -0.1421424 0.5719372 -0.7528915 3.0351520 20 Ba 4.3284148 -0.3974129 0.7878201 -0.0837133 2.7176070 0.1421424 0.5719372 0.7528915 3.0351520 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 5 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: 0.49, Number of G-points: 297, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/66) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.881 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.353 ( 0.000 0.000 0.000) 0.000 2.414 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.508 ( 0.000 0.000 0.000) 0.000 2.772 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.843 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.025 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.209 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.298 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.371 ( 0.000 0.000 0.000) 0.000 3.463 ( 0.000 0.000 0.000) 0.000 3.465 ( 0.000 0.000 0.000) 0.000 3.513 ( 0.000 0.000 0.000) 0.000 3.521 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.839 ( 0.000 0.000 0.000) 0.000 3.940 ( 0.000 0.000 0.000) 0.000 4.004 ( 0.000 0.000 0.000) 0.000 4.090 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 5.120 ( 0.000 0.000 0.000) 0.000 5.145 ( 0.000 0.000 0.000) 0.000 6.248 ( 0.000 0.000 0.000) 0.000 6.292 ( 0.000 0.000 0.000) 0.000 7.712 ( 0.000 0.000 0.000) 0.000 7.726 ( 0.000 0.000 0.000) 0.000 7.817 ( 0.000 0.000 0.000) 0.000 7.859 ( 0.000 0.000 0.000) 0.000 7.917 ( 0.000 0.000 0.000) 0.000 7.939 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/66) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 22.642 0.000 0.767) 22.655 0.468 ( 19.116 0.000 15.678) 24.723 0.717 ( 33.458 0.000 11.099) 35.251 1.528 ( 2.194 0.000 2.144) 3.068 1.536 ( -0.185 0.000 2.558) 2.565 1.647 ( -1.070 0.000 1.501) 1.843 1.698 ( 2.870 0.000 3.159) 4.268 1.701 ( -5.010 0.000 -4.882) 6.995 1.848 ( -2.107 0.000 -2.759) 3.471 1.877 ( -1.232 0.000 -1.502) 1.942 2.003 ( 1.638 0.000 1.727) 2.380 2.064 ( 5.075 0.000 0.152) 5.078 2.103 ( 0.964 0.000 -3.173) 3.316 2.105 ( -4.665 0.000 -4.858) 6.735 2.229 ( -1.550 0.000 0.010) 1.550 2.249 ( 1.957 0.000 2.560) 3.223 2.316 ( -3.294 0.000 0.342) 3.311 2.389 ( -2.513 0.000 -2.835) 3.788 2.402 ( -0.560 0.000 -1.888) 1.969 2.475 ( -1.823 0.000 0.626) 1.927 2.496 ( -2.006 0.000 1.259) 2.368 2.726 ( -2.455 0.000 -2.552) 3.542 2.786 ( -3.048 0.000 1.737) 3.508 2.833 ( 0.213 0.000 -5.158) 5.163 2.858 ( 2.166 0.000 3.372) 4.008 2.881 ( -1.044 0.000 -0.779) 1.302 3.006 ( -6.773 0.000 -3.254) 7.514 3.027 ( 0.772 0.000 1.333) 1.540 3.102 ( 1.583 0.000 -0.798) 1.773 3.123 ( 1.916 0.000 -0.024) 1.916 3.166 ( 0.063 0.000 -4.292) 4.293 3.185 ( -0.086 0.000 0.760) 0.765 3.233 ( 0.360 0.000 1.995) 2.027 3.271 ( 0.925 0.000 2.461) 2.629 3.311 ( -0.319 0.000 -3.349) 3.364 3.312 ( 1.368 0.000 1.505) 2.034 3.367 ( -0.395 0.000 0.202) 0.444 3.471 ( -0.023 0.000 1.349) 1.349 3.472 ( 1.010 0.000 -1.631) 1.919 3.506 ( -1.258 0.000 -0.301) 1.293 3.628 ( -3.187 0.000 0.845) 3.298 3.680 ( -3.286 0.000 -2.854) 4.353 3.822 ( -1.414 0.000 0.651) 1.556 3.917 ( -1.219 0.000 9.226) 9.306 3.935 ( -2.608 0.000 1.909) 3.231 4.030 ( 2.207 0.000 -0.005) 2.207 4.215 ( -1.743 0.000 -0.197) 1.754 4.231 ( -4.154 0.000 0.863) 4.243 4.369 ( -1.159 0.000 -0.431) 1.236 4.394 ( 3.784 0.000 -3.582) 5.210 5.151 ( 2.442 0.000 1.222) 2.731 5.162 ( 1.490 0.000 -0.020) 1.490 6.248 ( -0.167 0.000 0.559) 0.583 6.544 ( 0.858 0.000 -0.826) 1.192 7.718 ( 0.728 0.000 -0.353) 0.809 7.726 ( -0.058 0.000 -0.046) 0.074 7.828 ( 0.807 0.000 0.799) 1.135 7.863 ( 0.108 0.000 0.901) 0.908 7.918 ( 0.159 0.000 -0.310) 0.349 7.935 ( -0.828 0.000 1.205) 1.462 ======================= Grid point 2 (3/66) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 20.007 0.000 0.189) 20.008 0.890 ( 16.154 0.000 13.633) 21.138 1.375 ( 27.642 0.000 8.779) 29.003 1.462 ( -8.581 0.000 0.043) 8.581 1.518 ( -9.050 0.000 -9.118) 12.847 1.595 ( 2.454 0.000 3.429) 4.217 1.681 ( 3.843 0.000 1.673) 4.191 1.781 ( -2.438 0.000 -2.035) 3.176 1.787 ( 0.589 0.000 8.735) 8.754 1.897 ( 2.866 0.000 1.361) 3.173 2.012 ( -0.661 0.000 -3.235) 3.302 2.047 ( 0.860 0.000 2.205) 2.367 2.093 ( 0.934 0.000 -2.528) 2.695 2.166 ( 4.507 0.000 -3.011) 5.420 2.194 ( -1.456 0.000 -2.578) 2.961 2.256 ( -2.754 0.000 1.228) 3.016 2.259 ( -2.026 0.000 -0.598) 2.113 2.339 ( -0.774 0.000 -1.742) 1.906 2.379 ( -1.057 0.000 -0.660) 1.246 2.432 ( -1.540 0.000 0.060) 1.541 2.434 ( -4.633 0.000 0.818) 4.704 2.686 ( -1.192 0.000 0.401) 1.258 2.692 ( -12.394 0.000 -3.154) 12.789 2.710 ( -4.002 0.000 -7.124) 8.171 2.800 ( -5.953 0.000 -1.126) 6.058 2.921 ( 1.882 0.000 2.620) 3.225 2.947 ( 1.096 0.000 -0.202) 1.115 3.047 ( 2.551 0.000 1.275) 2.852 3.127 ( 2.431 0.000 -1.107) 2.671 3.131 ( 0.206 0.000 0.202) 0.289 3.171 ( 1.464 0.000 -2.751) 3.117 3.199 ( 0.507 0.000 0.448) 0.676 3.264 ( 0.882 0.000 2.825) 2.960 3.285 ( 0.013 0.000 0.950) 0.950 3.292 ( 0.432 0.000 -3.353) 3.381 3.315 ( -1.989 0.000 0.438) 2.036 3.389 ( 1.525 0.000 2.350) 2.802 3.461 ( -1.923 0.000 -1.945) 2.735 3.466 ( -1.128 0.000 1.255) 1.687 3.482 ( -0.818 0.000 -0.530) 0.974 3.575 ( -1.455 0.000 -0.106) 1.459 3.612 ( -1.733 0.000 -2.560) 3.091 3.807 ( -0.715 0.000 1.566) 1.721 3.890 ( -2.174 0.000 0.091) 2.176 3.942 ( -0.105 0.000 3.977) 3.979 4.065 ( 1.005 0.000 -0.231) 1.032 4.175 ( -2.118 0.000 0.733) 2.242 4.189 ( -0.366 0.000 -0.073) 0.373 4.336 ( -1.753 0.000 -0.423) 1.803 4.427 ( 1.383 0.000 -1.855) 2.314 5.191 ( 1.322 0.000 -0.055) 1.323 5.206 ( 2.125 0.000 1.033) 2.363 6.248 ( -0.122 0.000 0.553) 0.566 6.557 ( 0.753 0.000 -0.475) 0.890 7.724 ( -0.057 0.000 -0.026) 0.062 7.732 ( 0.759 0.000 -0.433) 0.874 7.853 ( 1.157 0.000 0.983) 1.518 7.872 ( 0.104 0.000 1.284) 1.288 7.918 ( 0.130 0.000 -0.603) 0.617 7.921 ( -0.965 0.000 0.255) 0.998 ======================= Grid point 3 (4/66) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -0.000 0.000 -0.000) 0.000 1.189 ( -0.000 0.000 -0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.663 ( -0.000 0.000 -0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.816 ( -0.000 0.000 -0.000) 0.000 1.960 ( 0.000 0.000 -0.000) 0.000 2.037 ( -0.000 0.000 -0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.150 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.266 ( -0.000 0.000 -0.000) 0.000 2.286 ( 0.000 0.000 -0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 -0.000) 0.000 2.443 ( 0.000 0.000 0.000) 0.000 2.446 ( 0.000 0.000 0.000) 0.000 2.622 ( 0.000 0.000 -0.000) 0.000 2.697 ( -0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 -0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 3.106 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.154 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 -0.000) 0.000 3.205 ( -0.000 0.000 -0.000) 0.000 3.283 ( 0.000 0.000 0.000) 0.000 3.286 ( 0.000 0.000 0.000) 0.000 3.289 ( 0.000 0.000 -0.000) 0.000 3.289 ( -0.000 0.000 -0.000) 0.000 3.414 ( 0.000 0.000 0.000) 0.000 3.414 ( 0.000 0.000 -0.000) 0.000 3.463 ( 0.000 0.000 0.000) 0.000 3.465 ( 0.000 0.000 -0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.590 ( 0.000 0.000 0.000) 0.000 3.806 ( 0.000 0.000 0.000) 0.000 3.867 ( 0.000 0.000 0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 -0.000) 0.000 4.192 ( 0.000 0.000 -0.000) 0.000 4.314 ( 0.000 0.000 -0.000) 0.000 4.434 ( 0.000 0.000 -0.000) 0.000 5.205 ( 0.000 0.000 -0.000) 0.000 5.230 ( 0.000 0.000 -0.000) 0.000 6.248 ( 0.000 0.000 0.000) 0.000 6.563 ( 0.000 0.000 0.000) 0.000 7.723 ( 0.000 0.000 0.000) 0.000 7.738 ( 0.000 0.000 -0.000) 0.000 7.872 ( 0.000 0.000 0.000) 0.000 7.877 ( 0.000 0.000 0.000) 0.000 7.908 ( 0.000 0.000 0.000) 0.000 7.917 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/66) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 0.000 16.969 0.000) 16.969 0.472 ( 0.000 22.346 0.000) 22.346 0.714 ( 0.000 33.208 0.000) 33.208 1.294 ( 0.000 -11.395 0.000) 11.395 1.620 ( 0.000 -9.071 0.000) 9.071 1.629 ( 0.000 0.860 0.000) 0.860 1.678 ( 0.000 5.234 0.000) 5.234 1.783 ( 0.000 2.037 0.000) 2.037 1.832 ( 0.000 -2.675 0.000) 2.675 1.872 ( 0.000 -1.333 0.000) 1.333 1.909 ( 0.000 -0.084 0.000) 0.084 2.041 ( 0.000 -0.623 0.000) 0.623 2.162 ( 0.000 -3.025 0.000) 3.025 2.168 ( 0.000 2.433 0.000) 2.433 2.200 ( 0.000 0.929 0.000) 0.929 2.284 ( 0.000 3.655 0.000) 3.655 2.303 ( 0.000 -4.139 0.000) 4.139 2.417 ( 0.000 -0.763 0.000) 0.763 2.424 ( 0.000 -4.653 0.000) 4.653 2.502 ( 0.000 6.039 0.000) 6.039 2.549 ( 0.000 0.932 0.000) 0.932 2.667 ( 0.000 -10.800 0.000) 10.800 2.720 ( 0.000 -3.222 0.000) 3.222 2.841 ( 0.000 1.323 0.000) 1.323 2.869 ( 0.000 -5.181 0.000) 5.181 2.935 ( 0.000 5.547 0.000) 5.547 2.951 ( 0.000 -3.852 0.000) 3.852 2.993 ( 0.000 -1.412 0.000) 1.412 3.002 ( 0.000 -3.292 0.000) 3.292 3.084 ( 0.000 3.256 0.000) 3.256 3.181 ( 0.000 4.973 0.000) 4.973 3.189 ( 0.000 2.229 0.000) 2.229 3.261 ( 0.000 2.134 0.000) 2.134 3.282 ( 0.000 -1.218 0.000) 1.218 3.340 ( 0.000 0.993 0.000) 0.993 3.378 ( 0.000 5.897 0.000) 5.897 3.469 ( 0.000 -0.129 0.000) 0.129 3.473 ( 0.000 0.872 0.000) 0.872 3.501 ( 0.000 -1.706 0.000) 1.706 3.520 ( 0.000 0.827 0.000) 0.827 3.606 ( 0.000 -3.832 0.000) 3.832 3.631 ( 0.000 -1.634 0.000) 1.634 3.741 ( 0.000 0.775 0.000) 0.775 3.811 ( 0.000 -2.030 0.000) 2.030 3.978 ( 0.000 2.908 0.000) 2.908 4.129 ( 0.000 3.295 0.000) 3.295 4.192 ( 0.000 -2.284 0.000) 2.284 4.297 ( 0.000 -1.098 0.000) 1.098 4.373 ( 0.000 -0.714 0.000) 0.714 4.379 ( 0.000 -0.667 0.000) 0.667 5.121 ( 0.000 0.104 0.000) 0.104 5.142 ( 0.000 -0.345 0.000) 0.345 6.256 ( 0.000 0.329 0.000) 0.329 6.288 ( 0.000 -0.374 0.000) 0.374 7.713 ( 0.000 0.096 0.000) 0.096 7.725 ( 0.000 -0.154 0.000) 0.154 7.826 ( 0.000 0.849 0.000) 0.849 7.907 ( 0.000 -0.920 0.000) 0.920 7.942 ( 0.000 0.280 0.000) 0.280 7.962 ( 0.000 -0.176 0.000) 0.176 ======================= Grid point 8 (6/66) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 9.341 14.560 13.245) 21.787 0.637 ( 17.623 10.450 9.798) 22.711 0.989 ( 23.178 22.367 1.836) 32.263 1.353 ( 4.222 -9.512 4.764) 11.446 1.586 ( -3.368 -2.788 -1.241) 4.545 1.613 ( -2.547 -6.849 2.665) 7.778 1.708 ( 1.903 4.358 3.092) 5.672 1.747 ( -2.903 2.997 -3.108) 5.203 1.818 ( 0.952 -1.580 -3.935) 4.346 1.898 ( 0.663 -3.202 -1.398) 3.556 1.909 ( 2.380 1.072 -3.374) 4.266 2.048 ( -1.207 -2.283 0.675) 2.669 2.106 ( -1.660 1.045 -0.765) 2.105 2.151 ( -0.924 0.212 -2.767) 2.925 2.217 ( 0.103 0.617 4.293) 4.339 2.277 ( -0.729 2.252 -1.811) 2.980 2.300 ( -1.064 -2.062 -0.314) 2.341 2.385 ( -2.487 0.584 -1.157) 2.804 2.424 ( 0.557 -3.465 -0.572) 3.556 2.498 ( -2.055 2.596 2.462) 4.126 2.526 ( -1.988 4.109 -0.930) 4.658 2.632 ( -2.355 -8.823 -0.309) 9.137 2.705 ( -0.496 -2.909 -1.172) 3.176 2.831 ( -0.235 -2.669 -2.389) 3.589 2.865 ( -2.015 -1.433 -0.925) 2.640 2.902 ( -1.359 -0.295 1.546) 2.079 2.935 ( 1.090 -1.862 -2.412) 3.236 3.010 ( 1.416 0.188 1.834) 2.325 3.082 ( 3.251 -3.021 0.525) 4.469 3.090 ( -1.141 1.192 -0.465) 1.714 3.150 ( -0.616 2.683 -2.924) 4.016 3.217 ( 0.924 2.537 -0.412) 2.732 3.258 ( -0.438 1.271 1.211) 1.809 3.286 ( 0.060 -0.932 -1.123) 1.461 3.342 ( 1.058 1.506 -1.733) 2.528 3.369 ( -1.149 4.032 2.170) 4.721 3.436 ( -2.659 1.040 -0.201) 2.862 3.465 ( -1.039 1.448 -2.438) 3.020 3.489 ( 0.714 1.019 -0.407) 1.309 3.514 ( -0.267 0.918 0.067) 0.958 3.586 ( -0.626 -2.444 0.387) 2.552 3.689 ( 0.700 -0.746 -1.496) 1.812 3.799 ( -0.946 -2.153 0.776) 2.476 3.834 ( 4.298 -4.075 6.423) 8.737 3.956 ( -2.116 2.622 0.778) 3.458 4.092 ( -2.506 3.914 0.661) 4.695 4.179 ( -1.161 -2.368 -0.684) 2.724 4.257 ( -4.088 1.015 0.873) 4.301 4.352 ( -0.120 -1.628 0.738) 1.792 4.368 ( -0.162 -1.549 -2.576) 3.010 5.142 ( 1.906 -0.368 1.068) 2.215 5.157 ( 1.402 -0.398 0.075) 1.459 6.256 ( 0.173 0.822 0.490) 0.973 6.411 ( 6.473 -6.293 1.264) 9.116 7.718 ( 0.545 -0.040 -0.357) 0.652 7.723 ( -0.120 -0.119 0.160) 0.233 7.836 ( 0.802 0.798 0.575) 1.269 7.904 ( -0.955 -0.147 1.165) 1.513 7.924 ( -0.930 1.565 -2.086) 2.768 7.938 ( -0.862 0.232 1.261) 1.545 ======================= Grid point 9 (7/66) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 13.292 5.395 10.035) 17.507 1.025 ( 16.669 8.142 7.778) 20.115 1.421 ( -2.361 1.426 0.791) 2.870 1.461 ( 11.106 0.129 3.177) 11.552 1.507 ( 4.872 -0.173 -2.898) 5.671 1.572 ( -1.423 -1.649 0.813) 2.325 1.675 ( -1.833 -3.057 5.360) 6.437 1.760 ( 1.257 4.834 2.561) 5.613 1.845 ( 1.983 1.773 -2.188) 3.444 1.888 ( 1.181 -5.303 -5.474) 7.713 1.918 ( 1.138 -3.938 -2.488) 4.795 2.027 ( -0.349 0.025 2.874) 2.896 2.102 ( -2.282 -0.000 -2.602) 3.461 2.131 ( 1.967 1.219 1.379) 2.694 2.209 ( -0.805 0.613 -0.691) 1.226 2.243 ( -2.693 0.670 -0.553) 2.830 2.300 ( 1.499 1.660 0.054) 2.237 2.337 ( -1.887 -0.334 -0.723) 2.048 2.426 ( -1.541 0.214 0.449) 1.619 2.440 ( -2.491 -0.033 -0.637) 2.572 2.476 ( -2.013 0.630 0.274) 2.127 2.582 ( -3.819 -1.146 -1.724) 4.344 2.705 ( 0.473 -0.269 -2.391) 2.452 2.754 ( -3.745 0.098 -1.923) 4.211 2.803 ( -7.632 0.418 -2.946) 8.192 2.891 ( 1.215 -1.000 3.069) 3.450 2.951 ( -0.067 -6.160 -0.051) 6.161 3.004 ( 0.601 1.640 -0.078) 1.749 3.074 ( -0.006 -3.173 -1.213) 3.397 3.142 ( 1.079 0.964 -2.525) 2.910 3.149 ( 3.221 -2.046 0.367) 3.833 3.215 ( -0.564 2.702 -1.571) 3.176 3.263 ( 0.012 -0.187 1.459) 1.471 3.277 ( -0.032 -0.532 -0.718) 0.894 3.328 ( -0.539 2.316 -2.100) 3.172 3.368 ( -2.353 3.014 1.259) 4.026 3.407 ( 1.152 0.202 -0.007) 1.170 3.427 ( -1.636 0.662 1.789) 2.513 3.487 ( -0.626 1.053 0.170) 1.237 3.527 ( 0.393 2.232 -0.674) 2.365 3.576 ( -0.050 0.259 -0.474) 0.543 3.659 ( -1.968 2.984 -1.751) 3.980 3.787 ( -0.663 -1.420 1.262) 2.013 3.899 ( 0.351 -1.219 2.472) 2.779 3.927 ( -1.229 0.446 1.707) 2.150 4.070 ( -0.395 0.597 -0.233) 0.753 4.157 ( -0.740 -1.228 0.410) 1.491 4.203 ( -1.590 1.213 0.287) 2.021 4.326 ( -1.783 -1.012 -0.482) 2.106 4.375 ( 0.990 -4.339 -1.182) 4.605 5.185 ( 1.226 -0.508 0.124) 1.332 5.189 ( 1.873 -1.170 0.886) 2.379 6.264 ( 0.223 1.530 0.511) 1.629 6.494 ( 2.340 -4.917 0.133) 5.447 7.720 ( -0.035 -0.222 -0.002) 0.225 7.730 ( 0.580 -0.205 -0.259) 0.668 7.859 ( 1.069 0.619 0.622) 1.383 7.891 ( -0.569 1.011 1.000) 1.532 7.914 ( -0.414 -0.027 0.027) 0.415 7.928 ( -0.343 0.261 -0.307) 0.529 ======================= Grid point 10 (8/66) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 0.000 -1.187 -0.000) 1.187 1.225 ( 0.000 5.431 0.000) 5.431 1.357 ( -0.000 4.097 -0.000) 4.097 1.365 ( 0.000 6.368 0.000) 6.368 1.520 ( 0.000 -7.715 0.000) 7.715 1.688 ( 0.000 -1.299 0.000) 1.299 1.739 ( 0.000 -4.552 0.000) 4.552 1.781 ( 0.000 5.551 0.000) 5.551 1.846 ( -0.000 -4.846 -0.000) 4.846 1.923 ( 0.000 -7.889 0.000) 7.889 1.930 ( -0.000 -0.724 0.000) 0.724 2.069 ( 0.000 2.882 -0.000) 2.882 2.073 ( -0.000 2.027 -0.000) 2.027 2.170 ( 0.000 0.506 -0.000) 0.506 2.172 ( 0.000 2.874 0.000) 2.874 2.228 ( 0.000 -0.007 0.000) 0.007 2.302 ( -0.000 -1.678 0.000) 1.678 2.316 ( 0.000 2.537 -0.000) 2.537 2.393 ( 0.000 -3.696 -0.000) 3.696 2.396 ( -0.000 1.260 0.000) 1.260 2.457 ( 0.000 3.058 0.000) 3.058 2.515 ( 0.000 8.343 0.000) 8.343 2.620 ( 0.000 0.224 0.000) 0.224 2.731 ( 0.000 1.109 -0.000) 1.109 2.756 ( 0.000 -1.695 0.000) 1.695 2.919 ( 0.000 -1.387 0.000) 1.387 2.934 ( 0.000 -0.214 -0.000) 0.214 3.031 ( 0.000 -4.751 0.000) 4.751 3.066 ( 0.000 -7.718 -0.000) 7.718 3.143 ( -0.000 0.221 0.000) 0.221 3.185 ( 0.000 -1.715 -0.000) 1.715 3.201 ( 0.000 2.942 -0.000) 2.942 3.265 ( 0.000 -0.362 0.000) 0.362 3.276 ( 0.000 -0.520 0.000) 0.520 3.320 ( -0.000 2.075 0.000) 2.075 3.339 ( 0.000 3.029 -0.000) 3.029 3.422 ( -0.000 0.588 0.000) 0.588 3.430 ( 0.000 1.345 -0.000) 1.345 3.478 ( 0.000 1.204 -0.000) 1.204 3.513 ( 0.000 2.998 -0.000) 2.998 3.581 ( 0.000 1.359 0.000) 1.359 3.630 ( 0.000 3.013 0.000) 3.013 3.785 ( 0.000 -1.251 0.000) 1.251 3.903 ( 0.000 2.729 -0.000) 2.729 3.924 ( 0.000 -2.618 0.000) 2.618 4.064 ( 0.000 -0.764 0.000) 0.764 4.151 ( 0.000 -0.173 -0.000) 0.173 4.194 ( 0.000 0.409 -0.000) 0.409 4.303 ( 0.000 -1.024 -0.000) 1.024 4.381 ( 0.000 -4.638 -0.000) 4.638 5.198 ( 0.000 -0.543 0.000) 0.543 5.211 ( 0.000 -1.464 -0.000) 1.464 6.268 ( 0.000 1.864 0.000) 1.864 6.516 ( 0.000 -4.124 0.000) 4.124 7.720 ( 0.000 -0.221 0.000) 0.221 7.735 ( 0.000 -0.322 -0.000) 0.322 7.873 ( 0.000 0.383 0.000) 0.383 7.893 ( 0.000 1.050 -0.000) 1.050 7.903 ( 0.000 -0.285 0.000) 0.285 7.924 ( 0.000 0.334 -0.000) 0.334 ======================= Grid point 14 (9/66) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 0.000 15.880 0.000) 15.880 0.921 ( 0.000 20.663 0.000) 20.663 1.009 ( 0.000 -13.237 0.000) 13.237 1.303 ( 0.000 -8.497 0.000) 8.497 1.409 ( 0.000 18.384 0.000) 18.384 1.651 ( 0.000 0.871 0.000) 0.871 1.703 ( 0.000 -1.119 0.000) 1.119 1.806 ( 0.000 -3.987 0.000) 3.987 1.825 ( 0.000 1.276 0.000) 1.276 1.848 ( 0.000 -0.036 0.000) 0.036 1.966 ( 0.000 -1.636 0.000) 1.636 2.009 ( 0.000 -10.916 0.000) 10.916 2.038 ( 0.000 6.715 0.000) 6.715 2.194 ( 0.000 -6.515 0.000) 6.515 2.226 ( 0.000 3.727 0.000) 3.727 2.251 ( 0.000 2.906 0.000) 2.906 2.304 ( 0.000 -5.209 0.000) 5.209 2.352 ( 0.000 2.679 0.000) 2.679 2.368 ( 0.000 -7.061 0.000) 7.061 2.407 ( 0.000 -4.285 0.000) 4.285 2.601 ( 0.000 1.077 0.000) 1.077 2.606 ( 0.000 2.153 0.000) 2.153 2.696 ( 0.000 2.184 0.000) 2.184 2.781 ( 0.000 -4.302 0.000) 4.302 2.887 ( 0.000 2.814 0.000) 2.814 2.923 ( 0.000 0.527 0.000) 0.527 2.948 ( 0.000 -2.349 0.000) 2.349 2.957 ( 0.000 -1.765 0.000) 1.765 3.045 ( 0.000 4.615 0.000) 4.615 3.110 ( 0.000 -1.106 0.000) 1.106 3.240 ( 0.000 1.763 0.000) 1.763 3.260 ( 0.000 -0.719 0.000) 0.719 3.279 ( 0.000 4.078 0.000) 4.078 3.311 ( 0.000 2.502 0.000) 2.502 3.351 ( 0.000 0.052 0.000) 0.052 3.412 ( 0.000 -3.003 0.000) 3.003 3.456 ( 0.000 -0.554 0.000) 0.554 3.463 ( 0.000 -1.345 0.000) 1.345 3.496 ( 0.000 0.880 0.000) 0.880 3.505 ( 0.000 -0.698 0.000) 0.698 3.586 ( 0.000 1.031 0.000) 1.031 3.603 ( 0.000 -0.909 0.000) 0.909 3.756 ( 0.000 0.613 0.000) 0.613 3.774 ( 0.000 -1.311 0.000) 1.311 4.047 ( 0.000 3.662 0.000) 3.662 4.126 ( 0.000 -3.781 0.000) 3.781 4.206 ( 0.000 3.609 0.000) 3.609 4.266 ( 0.000 -2.093 0.000) 2.093 4.359 ( 0.000 -0.400 0.000) 0.400 4.362 ( 0.000 -0.688 0.000) 0.688 5.125 ( 0.000 0.293 0.000) 0.293 5.133 ( 0.000 -0.439 0.000) 0.439 6.265 ( 0.000 0.552 0.000) 0.552 6.277 ( 0.000 -0.580 0.000) 0.580 7.716 ( 0.000 0.196 0.000) 0.196 7.720 ( 0.000 -0.238 0.000) 0.238 7.851 ( 0.000 1.423 0.000) 1.423 7.882 ( 0.000 -1.450 0.000) 1.450 7.950 ( 0.000 0.379 0.000) 0.379 7.957 ( 0.000 -0.325 0.000) 0.325 ======================= Grid point 15 (10/66) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 11.218 11.905 11.825) 20.184 0.949 ( 1.866 16.245 7.854) 18.140 1.128 ( 8.508 -9.639 7.122) 14.697 1.322 ( -0.319 -14.855 4.840) 15.626 1.513 ( 10.297 22.336 0.053) 24.595 1.613 ( -2.888 2.517 -3.882) 5.454 1.690 ( 0.613 -4.344 -4.638) 6.384 1.800 ( -1.451 1.157 -0.570) 1.941 1.840 ( 1.654 2.383 -2.020) 3.535 1.862 ( -0.481 -0.298 -0.756) 0.944 1.908 ( -1.150 -2.912 -3.369) 4.599 1.978 ( -0.160 -9.283 -0.307) 9.290 2.114 ( 3.604 2.801 0.318) 4.576 2.179 ( -0.718 3.148 -0.167) 3.233 2.208 ( -1.405 -2.968 -0.261) 3.294 2.263 ( 1.089 1.375 1.530) 2.327 2.320 ( 0.223 -4.092 -3.007) 5.083 2.327 ( 0.578 -2.779 -0.235) 2.848 2.371 ( -1.059 -1.734 0.498) 2.092 2.396 ( -1.706 -3.332 0.935) 3.858 2.566 ( -3.817 2.366 1.351) 4.690 2.616 ( 0.556 -1.465 0.157) 1.575 2.701 ( -0.022 4.240 -0.783) 4.311 2.781 ( 0.460 -3.406 -0.154) 3.440 2.813 ( -3.109 0.018 -2.210) 3.814 2.856 ( -3.232 -2.801 -1.473) 4.523 2.957 ( -0.444 2.757 0.996) 2.965 3.018 ( 1.018 -2.833 0.065) 3.011 3.072 ( 2.122 2.391 0.904) 3.323 3.104 ( -1.031 -0.382 -0.197) 1.117 3.223 ( -1.491 3.445 -1.561) 4.065 3.264 ( 0.307 0.156 -1.027) 1.084 3.264 ( 0.392 1.077 -0.956) 1.493 3.298 ( -1.535 1.130 -1.854) 2.659 3.349 ( 0.359 -0.081 -0.167) 0.404 3.393 ( -1.077 -1.312 -1.167) 2.060 3.446 ( -1.343 0.869 1.921) 2.500 3.466 ( -0.295 -1.210 -0.208) 1.263 3.512 ( 1.365 1.157 -0.457) 1.847 3.533 ( 1.365 -0.690 -0.251) 1.550 3.575 ( 0.728 2.396 -0.530) 2.560 3.638 ( 2.228 -3.355 0.578) 4.069 3.771 ( 0.403 0.015 1.134) 1.204 3.787 ( 1.321 -1.348 2.827) 3.399 4.025 ( -2.127 3.808 0.076) 4.362 4.105 ( -2.032 -3.610 -0.186) 4.147 4.187 ( -1.488 3.956 -0.244) 4.234 4.255 ( -0.909 -1.864 -0.631) 2.168 4.323 ( -3.032 -0.283 1.115) 3.243 4.339 ( -1.956 -1.267 -0.646) 2.418 5.140 ( 1.292 0.170 0.676) 1.468 5.148 ( 1.245 -0.464 0.327) 1.368 6.281 ( 1.371 1.576 0.505) 2.149 6.324 ( 3.646 -2.734 0.788) 4.625 7.718 ( 0.208 0.067 -0.151) 0.266 7.720 ( 0.013 -0.142 0.062) 0.155 7.859 ( 0.653 1.286 0.400) 1.497 7.886 ( 0.233 -1.224 0.476) 1.334 7.942 ( -0.471 0.271 -1.443) 1.542 7.943 ( -1.346 0.176 1.315) 1.890 ======================= Grid point 16 (11/66) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 4.816 10.805 10.478) 15.803 1.177 ( 12.656 5.625 10.842) 17.589 1.326 ( 1.723 -7.561 4.298) 8.866 1.366 ( 5.754 -9.706 9.699) 14.878 1.514 ( -3.035 5.586 -6.401) 9.021 1.659 ( -1.481 7.994 -2.361) 8.465 1.674 ( 0.100 -8.643 -6.602) 10.876 1.773 ( 1.192 3.215 0.269) 3.439 1.819 ( -0.818 -3.707 -1.549) 4.100 1.853 ( 0.664 0.032 -3.175) 3.244 1.904 ( 3.625 5.440 -1.980) 6.830 2.036 ( 3.961 -3.292 1.819) 5.462 2.136 ( 0.830 3.800 -0.391) 3.910 2.194 ( 1.536 3.479 0.247) 3.811 2.209 ( 1.199 0.461 0.169) 1.296 2.271 ( -2.146 1.309 -1.195) 2.783 2.317 ( -1.524 -1.368 -0.443) 2.095 2.323 ( 1.905 -2.375 0.239) 3.054 2.354 ( -1.500 -3.234 1.714) 3.955 2.390 ( 2.517 -3.341 0.155) 4.186 2.483 ( -4.446 4.186 0.399) 6.120 2.617 ( -0.843 -7.361 1.210) 7.508 2.663 ( -1.554 4.078 -2.871) 5.224 2.745 ( -2.098 -2.411 -2.924) 4.332 2.796 ( -2.461 1.638 -1.593) 3.358 2.853 ( 1.678 -2.016 1.172) 2.873 2.909 ( -2.028 1.993 2.409) 3.726 2.980 ( -3.783 -4.828 -1.226) 6.254 3.066 ( -2.372 3.056 -0.627) 3.919 3.116 ( 1.498 -1.653 0.492) 2.284 3.187 ( -0.795 2.878 -2.596) 3.956 3.240 ( -1.284 -1.475 -2.745) 3.370 3.271 ( -0.340 0.923 0.292) 1.026 3.277 ( 0.652 0.876 -0.986) 1.471 3.365 ( 0.028 0.996 -2.863) 3.032 3.380 ( 2.789 -0.755 -2.368) 3.736 3.424 ( -1.769 1.544 3.285) 4.038 3.448 ( -1.845 -0.458 2.718) 3.317 3.521 ( 0.002 2.121 -0.505) 2.180 3.550 ( 0.427 -0.413 -0.800) 0.997 3.603 ( 1.781 2.872 0.027) 3.380 3.669 ( 0.680 -2.388 -0.585) 2.550 3.782 ( -0.020 1.405 1.443) 2.014 3.834 ( 1.166 -3.365 3.024) 4.672 3.983 ( -1.712 3.718 -0.009) 4.093 4.056 ( -2.398 -2.704 -0.281) 3.626 4.168 ( -0.207 2.986 0.089) 2.994 4.228 ( -1.256 -0.127 -0.756) 1.471 4.283 ( -1.339 -2.720 0.175) 3.037 4.297 ( -1.948 -1.858 0.185) 2.698 5.172 ( 1.274 -0.317 0.687) 1.482 5.174 ( 1.137 -0.448 0.237) 1.245 6.312 ( 1.219 3.068 0.470) 3.335 6.391 ( 2.457 -4.560 0.462) 5.201 7.719 ( 0.007 0.112 -0.007) 0.112 7.724 ( 0.246 -0.310 -0.065) 0.401 7.876 ( 0.793 0.906 0.312) 1.244 7.892 ( 0.192 -0.577 0.293) 0.675 7.923 ( -0.899 0.549 0.412) 1.131 7.930 ( -0.478 -0.095 -0.119) 0.502 ======================= Grid point 17 (12/66) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 0.000 4.867 -0.000) 4.867 1.303 ( 0.000 -3.690 0.000) 3.690 1.408 ( 0.000 1.632 -0.000) 1.632 1.413 ( 0.000 1.997 0.000) 1.997 1.547 ( 0.000 10.505 0.000) 10.505 1.577 ( 0.000 -6.044 0.000) 6.044 1.608 ( -0.000 -6.037 -0.000) 6.037 1.763 ( 0.000 -7.307 0.000) 7.307 1.816 ( 0.000 -2.130 0.000) 2.130 1.847 ( 0.000 -2.282 -0.000) 2.282 1.960 ( 0.000 9.091 0.000) 9.091 2.099 ( 0.000 -2.623 -0.000) 2.623 2.166 ( -0.000 4.115 -0.000) 4.115 2.185 ( 0.000 1.362 0.000) 1.362 2.244 ( 0.000 1.134 0.000) 1.134 2.265 ( -0.000 -1.609 -0.000) 1.609 2.278 ( 0.000 5.346 -0.000) 5.346 2.331 ( 0.000 -1.604 0.000) 1.604 2.357 ( 0.000 1.381 0.000) 1.381 2.436 ( 0.000 -4.364 -0.000) 4.364 2.438 ( -0.000 4.854 0.000) 4.854 2.605 ( 0.000 -8.089 0.000) 8.089 2.650 ( -0.000 2.716 -0.000) 2.716 2.690 ( 0.000 4.877 0.000) 4.877 2.722 ( 0.000 -1.456 -0.000) 1.456 2.867 ( 0.000 -8.413 -0.000) 8.413 2.930 ( 0.000 0.724 0.000) 0.724 2.944 ( 0.000 -1.172 -0.000) 1.172 3.023 ( 0.000 4.578 0.000) 4.578 3.125 ( 0.000 -4.033 0.000) 4.033 3.174 ( 0.000 2.437 -0.000) 2.437 3.221 ( 0.000 -1.512 0.000) 1.512 3.267 ( 0.000 0.472 0.000) 0.472 3.274 ( 0.000 0.176 0.000) 0.176 3.366 ( -0.000 2.081 0.000) 2.081 3.386 ( 0.000 0.750 -0.000) 0.750 3.432 ( 0.000 0.478 -0.000) 0.478 3.443 ( 0.000 -0.237 -0.000) 0.237 3.516 ( 0.000 2.173 0.000) 2.173 3.544 ( 0.000 -0.137 0.000) 0.137 3.626 ( 0.000 2.691 0.000) 2.691 3.667 ( 0.000 -0.428 0.000) 0.428 3.785 ( 0.000 2.025 0.000) 2.025 3.854 ( 0.000 -3.811 -0.000) 3.811 3.967 ( 0.000 3.273 0.000) 3.273 4.030 ( 0.000 -2.532 0.000) 2.532 4.171 ( 0.000 2.311 -0.000) 2.311 4.211 ( 0.000 0.555 -0.000) 0.555 4.272 ( -0.000 -1.743 -0.000) 1.743 4.276 ( 0.000 -4.130 0.000) 4.130 5.187 ( 0.000 -0.412 0.000) 0.412 5.187 ( 0.000 -0.585 -0.000) 0.585 6.325 ( 0.000 3.656 0.000) 3.656 6.416 ( 0.000 -4.918 0.000) 4.918 7.719 ( 0.000 0.177 0.000) 0.177 7.726 ( 0.000 -0.459 -0.000) 0.459 7.885 ( 0.000 0.639 -0.000) 0.639 7.897 ( 0.000 -0.421 0.000) 0.421 7.913 ( 0.000 0.839 0.000) 0.839 7.925 ( 0.000 -0.280 -0.000) 0.280 ======================= Grid point 35 (13/66) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( -0.937 0.000 17.833) 17.858 0.378 ( -4.258 0.000 18.920) 19.393 0.783 ( 6.830 0.000 39.409) 39.997 1.498 ( 2.077 0.000 -0.270) 2.094 1.574 ( -1.024 0.000 -1.445) 1.771 1.657 ( 5.671 0.000 8.073) 9.866 1.692 ( -0.686 0.000 -5.728) 5.769 1.718 ( -1.052 0.000 2.820) 3.010 1.847 ( -4.546 0.000 -2.806) 5.342 1.940 ( -0.937 0.000 0.417) 1.026 1.943 ( 0.861 0.000 -4.267) 4.353 2.011 ( -2.845 0.000 1.345) 3.147 2.085 ( 0.670 0.000 -4.868) 4.914 2.092 ( -1.053 0.000 -0.008) 1.053 2.182 ( 1.169 0.000 -2.782) 3.018 2.305 ( -0.947 0.000 -1.840) 2.069 2.338 ( -0.812 0.000 -3.602) 3.692 2.368 ( -0.605 0.000 -0.321) 0.685 2.376 ( -0.351 0.000 -2.427) 2.452 2.521 ( 0.870 0.000 2.959) 3.084 2.552 ( 0.720 0.000 2.889) 2.978 2.744 ( -3.310 0.000 -4.309) 5.434 2.763 ( 3.676 0.000 -1.489) 3.966 2.791 ( -1.132 0.000 0.375) 1.193 2.851 ( 0.322 0.000 0.687) 0.759 2.894 ( -3.594 0.000 -3.963) 5.350 3.015 ( 0.921 0.000 -0.443) 1.022 3.068 ( -0.587 0.000 -1.152) 1.293 3.074 ( 0.797 0.000 3.620) 3.707 3.082 ( 0.873 0.000 1.387) 1.639 3.103 ( -1.387 0.000 -1.883) 2.338 3.198 ( 0.713 0.000 1.333) 1.512 3.199 ( -1.205 0.000 -0.580) 1.338 3.267 ( 0.902 0.000 -0.867) 1.251 3.304 ( 3.611 0.000 4.138) 5.492 3.332 ( 0.842 0.000 0.725) 1.112 3.388 ( -0.260 0.000 1.586) 1.607 3.436 ( -1.006 0.000 -2.712) 2.893 3.510 ( 0.026 0.000 -0.311) 0.312 3.519 ( -0.599 0.000 0.921) 1.099 3.630 ( 1.858 0.000 -2.819) 3.376 3.717 ( -2.812 0.000 -1.286) 3.092 3.839 ( 0.356 0.000 0.151) 0.386 3.876 ( 19.874 0.000 -4.361) 20.347 3.954 ( 0.851 0.000 1.631) 1.840 4.014 ( -0.266 0.000 1.000) 1.035 4.121 ( -5.481 0.000 -0.634) 5.517 4.231 ( -0.139 0.000 -0.633) 0.648 4.316 ( -0.553 0.000 0.449) 0.713 4.375 ( -0.294 0.000 -0.681) 0.742 5.134 ( 0.823 0.000 1.119) 1.389 5.135 ( 0.355 0.000 -0.877) 0.946 6.228 ( 1.111 0.000 -1.895) 2.197 6.276 ( 5.041 0.000 -2.824) 5.778 7.721 ( -0.473 0.000 0.804) 0.933 7.733 ( -0.097 0.000 0.634) 0.642 7.842 ( 0.129 0.000 2.314) 2.318 7.854 ( 0.394 0.000 0.427) 0.581 7.971 ( -1.243 0.000 4.287) 4.463 8.224 ( -6.306 0.000 -0.591) 6.334 ======================= Grid point 36 (14/66) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 13.636 0.000 12.015) 18.174 0.720 ( 21.240 0.000 11.006) 23.922 1.204 ( 14.414 0.000 31.327) 34.484 1.546 ( 0.626 0.000 -0.875) 1.076 1.571 ( 0.209 0.000 -0.120) 0.241 1.629 ( -2.945 0.000 -1.126) 3.153 1.656 ( -3.080 0.000 -0.094) 3.081 1.777 ( 1.365 0.000 -4.302) 4.514 1.850 ( 5.370 0.000 9.237) 10.685 1.856 ( -4.854 0.000 -0.940) 4.944 1.936 ( 1.881 0.000 -5.263) 5.589 2.014 ( 0.129 0.000 -3.100) 3.103 2.075 ( -0.365 0.000 -0.837) 0.913 2.115 ( 2.898 0.000 2.781) 4.017 2.176 ( -0.437 0.000 -2.131) 2.175 2.272 ( -0.130 0.000 -6.293) 6.294 2.283 ( -2.282 0.000 -4.638) 5.169 2.326 ( -3.070 0.000 2.218) 3.787 2.372 ( 0.537 0.000 -0.209) 0.577 2.519 ( -3.848 0.000 3.258) 5.042 2.550 ( -2.718 0.000 3.511) 4.440 2.657 ( -1.544 0.000 -5.541) 5.753 2.739 ( -3.597 0.000 -1.481) 3.890 2.802 ( -2.030 0.000 -0.159) 2.037 2.827 ( -1.462 0.000 -4.401) 4.637 2.881 ( 3.068 0.000 -1.419) 3.380 3.020 ( -4.025 0.000 2.382) 4.677 3.050 ( 2.958 0.000 -0.481) 2.997 3.061 ( -1.821 0.000 -0.572) 1.908 3.099 ( 2.768 0.000 -1.950) 3.386 3.104 ( 0.129 0.000 -0.072) 0.148 3.183 ( -0.061 0.000 -1.800) 1.801 3.211 ( 1.095 0.000 -2.105) 2.373 3.283 ( 0.805 0.000 0.016) 0.806 3.325 ( -1.566 0.000 2.370) 2.841 3.374 ( -2.227 0.000 0.698) 2.334 3.396 ( 2.240 0.000 4.162) 4.727 3.424 ( 1.779 0.000 -2.080) 2.737 3.496 ( -1.311 0.000 -0.973) 1.633 3.516 ( -0.439 0.000 2.465) 2.503 3.611 ( -2.159 0.000 -2.165) 3.058 3.622 ( -4.152 0.000 -3.059) 5.157 3.839 ( -0.477 0.000 0.903) 1.021 3.939 ( -1.868 0.000 0.756) 2.015 4.019 ( -2.664 0.000 0.340) 2.686 4.033 ( 1.478 0.000 0.227) 1.495 4.165 ( 6.961 0.000 -6.187) 9.313 4.208 ( -1.376 0.000 -0.561) 1.486 4.314 ( 1.439 0.000 -0.968) 1.734 4.355 ( -1.230 0.000 -0.922) 1.537 5.152 ( 1.650 0.000 -0.758) 1.816 5.169 ( 2.055 0.000 0.430) 2.100 6.236 ( 0.697 0.000 -1.642) 1.784 6.393 ( 7.450 0.000 -8.212) 11.088 7.721 ( 0.117 0.000 0.638) 0.649 7.732 ( -0.308 0.000 0.579) 0.656 7.868 ( 0.896 0.000 2.947) 3.080 7.874 ( 1.231 0.000 0.823) 1.481 7.963 ( -1.945 0.000 3.963) 4.415 8.063 ( -8.123 0.000 5.322) 9.711 ======================= Grid point 37 (15/66) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 15.837 0.000 6.740) 17.211 1.152 ( 16.762 0.000 10.701) 19.886 1.362 ( -10.340 0.000 -2.891) 10.736 1.487 ( -8.940 0.000 2.457) 9.272 1.617 ( 5.204 0.000 4.006) 6.567 1.651 ( 3.990 0.000 7.411) 8.417 1.672 ( 3.247 0.000 -3.233) 4.582 1.783 ( -0.520 0.000 1.062) 1.183 1.843 ( -2.723 0.000 -2.008) 3.384 1.912 ( 11.780 0.000 3.974) 12.432 1.973 ( -0.568 0.000 -5.237) 5.268 1.979 ( -1.639 0.000 -5.683) 5.915 2.088 ( 2.210 0.000 4.163) 4.714 2.177 ( 0.781 0.000 2.809) 2.916 2.196 ( 2.955 0.000 1.718) 3.418 2.218 ( -1.386 0.000 -3.571) 3.831 2.221 ( -0.315 0.000 -1.971) 1.996 2.312 ( -0.832 0.000 -0.332) 0.896 2.381 ( -0.249 0.000 1.839) 1.855 2.453 ( -2.785 0.000 0.503) 2.830 2.487 ( -6.171 0.000 3.178) 6.942 2.596 ( -14.025 0.000 -4.734) 14.802 2.598 ( -0.582 0.000 -3.101) 3.155 2.710 ( 0.011 0.000 1.304) 1.304 2.788 ( -1.029 0.000 -0.467) 1.130 2.919 ( 1.226 0.000 -2.197) 2.516 2.998 ( -1.681 0.000 4.051) 4.386 3.058 ( 2.055 0.000 -0.345) 2.084 3.114 ( 1.519 0.000 -1.256) 1.971 3.115 ( 3.459 0.000 -0.143) 3.462 3.146 ( 2.352 0.000 -0.422) 2.390 3.174 ( 0.620 0.000 -3.413) 3.469 3.226 ( 1.634 0.000 -2.725) 3.178 3.291 ( -0.073 0.000 0.432) 0.439 3.315 ( -0.716 0.000 1.817) 1.953 3.327 ( -2.484 0.000 0.234) 2.495 3.398 ( -1.590 0.000 -1.720) 2.342 3.457 ( -1.347 0.000 -2.653) 2.975 3.476 ( 1.008 0.000 3.926) 4.053 3.506 ( -2.086 0.000 1.864) 2.798 3.556 ( -1.402 0.000 -1.407) 1.986 3.576 ( 0.792 0.000 -0.405) 0.889 3.823 ( -1.547 0.000 -0.190) 1.559 3.898 ( -2.313 0.000 0.983) 2.513 3.977 ( -2.189 0.000 -0.554) 2.258 4.058 ( 0.946 0.000 -0.444) 1.045 4.182 ( -1.016 0.000 -0.316) 1.064 4.193 ( 0.117 0.000 0.360) 0.379 4.322 ( -1.457 0.000 -0.924) 1.725 4.362 ( 3.744 0.000 -3.531) 5.146 5.180 ( 1.493 0.000 -0.922) 1.755 5.203 ( 1.410 0.000 -1.287) 1.909 6.235 ( 0.193 0.000 -1.712) 1.723 6.460 ( 4.353 0.000 -7.574) 8.736 7.729 ( -0.243 0.000 0.442) 0.504 7.731 ( 0.532 0.000 0.387) 0.658 7.903 ( 0.843 0.000 3.628) 3.725 7.905 ( 1.154 0.000 1.632) 1.999 7.940 ( -2.408 0.000 2.891) 3.762 7.972 ( -4.587 0.000 3.556) 5.804 ======================= Grid point 38 (16/66) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -15.467 0.000 -2.294) 15.636 1.226 ( -0.399 0.000 6.024) 6.037 1.295 ( -1.901 0.000 2.027) 2.779 1.472 ( 10.033 0.000 10.444) 14.482 1.594 ( -2.579 0.000 -2.877) 3.864 1.669 ( 0.287 0.000 -5.540) 5.548 1.721 ( -3.842 0.000 3.545) 5.227 1.748 ( -6.430 0.000 -4.451) 7.820 1.799 ( -2.887 0.000 -1.301) 3.167 1.895 ( -2.180 0.000 -2.828) 3.571 1.980 ( 5.657 0.000 -0.636) 5.692 2.073 ( -4.481 0.000 -1.036) 4.599 2.112 ( -4.686 0.000 -3.578) 5.896 2.172 ( -0.340 0.000 -4.888) 4.900 2.194 ( 0.660 0.000 0.927) 1.138 2.232 ( 7.764 0.000 5.243) 9.369 2.248 ( -0.137 0.000 -1.458) 1.464 2.306 ( 1.642 0.000 1.078) 1.964 2.365 ( -3.527 0.000 0.129) 3.529 2.425 ( 0.605 0.000 -0.554) 0.820 2.441 ( -0.099 0.000 4.262) 4.263 2.497 ( 8.864 0.000 6.540) 11.016 2.647 ( 4.071 0.000 2.367) 4.709 2.732 ( 1.849 0.000 3.765) 4.194 2.772 ( -0.511 0.000 0.086) 0.518 2.933 ( 1.423 0.000 -0.880) 1.673 2.963 ( -3.166 0.000 1.059) 3.339 3.069 ( -1.325 0.000 -3.842) 4.065 3.123 ( -0.344 0.000 -1.111) 1.163 3.157 ( 0.433 0.000 0.069) 0.438 3.172 ( 1.026 0.000 -2.702) 2.891 3.193 ( 2.407 0.000 1.019) 2.614 3.231 ( 0.068 0.000 -2.765) 2.766 3.292 ( -1.552 0.000 0.513) 1.634 3.298 ( 0.664 0.000 1.040) 1.234 3.320 ( 0.571 0.000 0.978) 1.133 3.358 ( -0.163 0.000 -2.214) 2.220 3.431 ( 0.424 0.000 -2.506) 2.542 3.479 ( -1.561 0.000 2.653) 3.078 3.492 ( -0.147 0.000 1.577) 1.584 3.558 ( 0.946 0.000 -0.577) 1.108 3.614 ( 2.062 0.000 2.433) 3.189 3.786 ( -1.225 0.000 -1.644) 2.050 3.877 ( -0.360 0.000 1.180) 1.234 3.918 ( -2.831 0.000 -3.414) 4.435 4.067 ( 0.443 0.000 -0.266) 0.517 4.163 ( -0.683 0.000 0.564) 0.886 4.202 ( -0.274 0.000 0.869) 0.911 4.306 ( 0.728 0.000 -0.736) 1.035 4.404 ( 2.307 0.000 -2.561) 3.447 5.193 ( 0.314 0.000 -1.130) 1.173 5.204 ( -0.240 0.000 -2.373) 2.385 6.226 ( 0.014 0.000 -2.058) 2.058 6.481 ( 2.091 0.000 -7.440) 7.728 7.728 ( -0.140 0.000 0.336) 0.364 7.742 ( 0.261 0.000 0.299) 0.397 7.904 ( -2.489 0.000 2.457) 3.497 7.909 ( -3.338 0.000 2.711) 4.300 7.935 ( 0.676 0.000 1.742) 1.868 7.943 ( 0.867 0.000 3.880) 3.976 ======================= Grid point 39 (17/66) ======================= q-point: (-0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -17.629 0.000 4.796) 18.270 0.932 ( -20.665 0.000 6.630) 21.703 1.298 ( -28.972 0.000 1.136) 28.994 1.486 ( 6.662 0.000 2.396) 7.079 1.526 ( -2.050 0.000 -2.988) 3.623 1.613 ( -1.825 0.000 -4.313) 4.683 1.676 ( 0.882 0.000 -1.359) 1.621 1.699 ( 3.460 0.000 6.553) 7.410 1.816 ( 2.952 0.000 -2.830) 4.090 1.881 ( 1.025 0.000 4.970) 5.074 1.968 ( -3.102 0.000 -4.304) 5.305 2.068 ( -0.809 0.000 -2.557) 2.682 2.093 ( 3.817 0.000 1.933) 4.278 2.188 ( -0.846 0.000 -2.746) 2.874 2.200 ( 4.601 0.000 -2.534) 5.253 2.260 ( 2.351 0.000 0.390) 2.383 2.282 ( -4.727 0.000 4.031) 6.213 2.325 ( 1.060 0.000 -2.798) 2.992 2.371 ( 3.580 0.000 0.436) 3.607 2.450 ( 2.092 0.000 -0.392) 2.129 2.459 ( 1.734 0.000 1.456) 2.264 2.706 ( 3.380 0.000 0.116) 3.382 2.731 ( 2.943 0.000 4.615) 5.473 2.798 ( 2.709 0.000 -0.936) 2.866 2.839 ( 5.261 0.000 4.556) 6.959 2.924 ( -3.033 0.000 -1.042) 3.207 2.951 ( 3.839 0.000 4.598) 5.990 3.009 ( -0.770 0.000 -3.052) 3.148 3.107 ( -0.072 0.000 -1.832) 1.833 3.146 ( -1.215 0.000 0.259) 1.242 3.168 ( -0.323 0.000 -1.789) 1.818 3.192 ( -1.808 0.000 -3.866) 4.268 3.223 ( -0.379 0.000 1.470) 1.518 3.259 ( -1.282 0.000 -1.226) 1.774 3.310 ( -0.413 0.000 -0.975) 1.059 3.348 ( 1.103 0.000 1.306) 1.710 3.362 ( 0.789 0.000 -0.049) 0.790 3.445 ( 1.833 0.000 -1.356) 2.280 3.491 ( 1.721 0.000 0.895) 1.940 3.504 ( 0.284 0.000 1.166) 1.200 3.552 ( -0.379 0.000 -2.232) 2.264 3.678 ( 2.637 0.000 4.099) 4.874 3.780 ( 1.360 0.000 -0.824) 1.590 3.830 ( -3.701 0.000 -5.851) 6.923 3.896 ( 1.581 0.000 0.425) 1.637 4.069 ( -0.738 0.000 0.254) 0.781 4.166 ( 0.840 0.000 -0.153) 0.854 4.194 ( -0.016 0.000 0.370) 0.371 4.338 ( 2.249 0.000 -0.278) 2.266 4.415 ( -0.082 0.000 -2.440) 2.441 5.172 ( -1.627 0.000 -1.967) 2.553 5.179 ( -0.963 0.000 -1.255) 1.582 6.217 ( 0.388 0.000 -2.317) 2.349 6.453 ( -0.543 0.000 -9.195) 9.211 7.728 ( -0.042 0.000 0.323) 0.325 7.741 ( -0.505 0.000 0.333) 0.605 7.865 ( -2.371 0.000 1.702) 2.919 7.873 ( -1.760 0.000 1.481) 2.300 7.954 ( 0.011 0.000 2.792) 2.792 7.999 ( 2.207 0.000 6.968) 7.309 ======================= Grid point 40 (18/66) ======================= q-point: (-0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -12.070 0.000 21.241) 24.431 0.572 ( -20.631 0.000 11.591) 23.664 0.742 ( -28.131 0.000 13.063) 31.016 1.488 ( -0.306 0.000 -1.933) 1.957 1.544 ( 1.713 0.000 4.217) 4.552 1.610 ( -0.458 0.000 -1.878) 1.933 1.700 ( 1.441 0.000 1.655) 2.194 1.726 ( -0.116 0.000 -2.630) 2.633 1.881 ( 4.168 0.000 -1.880) 4.572 1.920 ( -1.244 0.000 3.687) 3.891 1.936 ( 1.643 0.000 -3.853) 4.189 2.054 ( 0.400 0.000 -0.580) 0.704 2.122 ( -0.417 0.000 -6.103) 6.117 2.157 ( -5.539 0.000 1.832) 5.834 2.167 ( 1.054 0.000 -0.936) 1.409 2.296 ( 0.511 0.000 4.120) 4.152 2.330 ( 3.406 0.000 0.890) 3.520 2.357 ( 3.242 0.000 -4.486) 5.535 2.394 ( 0.313 0.000 -2.165) 2.187 2.491 ( 0.930 0.000 1.167) 1.492 2.501 ( 2.911 0.000 -0.170) 2.916 2.733 ( 1.351 0.000 -1.980) 2.397 2.788 ( -0.152 0.000 2.226) 2.231 2.814 ( 1.893 0.000 -0.460) 1.949 2.825 ( -3.046 0.000 -0.657) 3.116 2.981 ( -0.706 0.000 -3.959) 4.022 2.985 ( 4.360 0.000 3.467) 5.571 3.062 ( 0.448 0.000 1.955) 2.005 3.065 ( -4.483 0.000 -0.831) 4.560 3.116 ( 2.251 0.000 0.052) 2.251 3.130 ( -2.112 0.000 -4.675) 5.130 3.206 ( 3.076 0.000 2.718) 4.105 3.206 ( -2.073 0.000 0.579) 2.152 3.231 ( -1.076 0.000 -1.763) 2.066 3.286 ( -0.576 0.000 -1.782) 1.873 3.334 ( -2.268 0.000 -2.072) 3.072 3.380 ( 0.370 0.000 1.280) 1.332 3.479 ( -2.262 0.000 -0.958) 2.456 3.481 ( 2.423 0.000 -0.221) 2.433 3.517 ( 0.525 0.000 1.037) 1.162 3.582 ( 4.246 0.000 -3.249) 5.346 3.704 ( -2.392 0.000 -3.824) 4.511 3.757 ( 0.077 0.000 3.309) 3.310 3.815 ( 2.014 0.000 -0.092) 2.016 3.930 ( 1.486 0.000 0.462) 1.556 4.037 ( -2.303 0.000 0.797) 2.437 4.186 ( 1.213 0.000 -2.690) 2.951 4.215 ( 1.618 0.000 -0.200) 1.630 4.362 ( -3.744 0.000 -2.276) 4.381 4.371 ( 1.115 0.000 -0.316) 1.158 5.135 ( -1.207 0.000 -0.183) 1.220 5.150 ( -1.102 0.000 -1.173) 1.609 6.218 ( 0.983 0.000 -2.223) 2.431 6.346 ( -5.041 0.000 -9.813) 11.033 7.730 ( -0.804 0.000 0.592) 0.999 7.730 ( 0.025 0.000 0.502) 0.503 7.840 ( -1.148 0.000 1.760) 2.102 7.854 ( -0.739 0.000 0.729) 1.038 7.966 ( -0.606 0.000 3.791) 3.839 8.134 ( 7.652 0.000 9.138) 11.919 ======================= Grid point 41 (19/66) ======================= q-point: ( 0.00 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 8.626 18.041 7.898) 21.500 0.649 ( -0.189 13.672 17.971) 22.582 1.005 ( -0.500 20.534 26.958) 33.891 1.387 ( 1.531 -8.420 7.456) 11.350 1.606 ( 1.047 -0.915 -1.489) 2.037 1.634 ( 3.957 -8.121 0.093) 9.034 1.655 ( 0.696 2.944 -2.623) 4.004 1.763 ( -2.466 1.772 -0.480) 3.074 1.814 ( -2.390 -1.249 -1.013) 2.881 1.876 ( -4.113 0.832 -0.302) 4.207 1.915 ( -1.635 -3.077 0.019) 3.485 2.037 ( 1.341 -0.147 -3.822) 4.053 2.071 ( 0.467 -0.064 -0.002) 0.472 2.136 ( -0.307 1.765 -2.656) 3.204 2.216 ( 1.213 2.254 -4.388) 5.080 2.296 ( -1.588 -1.557 0.752) 2.348 2.305 ( 0.698 -0.893 0.034) 1.134 2.361 ( -0.164 0.071 -4.470) 4.473 2.416 ( -0.919 -1.044 -0.493) 1.475 2.502 ( 1.421 0.427 1.855) 2.375 2.589 ( 1.354 2.198 1.101) 2.806 2.674 ( 1.309 -2.797 -2.043) 3.703 2.695 ( -2.672 -9.734 1.076) 10.151 2.793 ( -1.576 -0.103 -1.921) 2.486 2.863 ( -1.058 -3.297 -2.768) 4.433 2.888 ( -0.708 2.385 -1.311) 2.812 2.954 ( -0.694 -4.019 0.010) 4.078 3.002 ( 2.072 0.800 0.120) 2.225 3.051 ( 0.301 -1.525 3.032) 3.408 3.091 ( 0.593 0.667 0.434) 0.993 3.160 ( -3.236 4.848 0.606) 5.860 3.199 ( -0.169 1.570 -0.971) 1.853 3.257 ( 0.418 -1.926 -1.584) 2.529 3.279 ( -1.334 2.770 -0.541) 3.122 3.306 ( 1.053 0.718 -0.472) 1.359 3.383 ( 1.966 4.786 -2.072) 5.574 3.440 ( -1.049 0.514 -2.583) 2.835 3.446 ( 0.642 1.417 1.825) 2.398 3.506 ( -0.367 -0.898 1.275) 1.602 3.522 ( 0.325 0.193 -0.217) 0.436 3.596 ( 0.178 -2.002 -1.055) 2.270 3.695 ( -3.249 -2.351 0.800) 4.089 3.772 ( 7.495 -2.698 1.968) 8.205 3.817 ( 0.830 -1.540 0.763) 1.909 3.983 ( -0.142 2.538 0.658) 2.626 4.108 ( 2.683 2.897 -1.783) 4.332 4.172 ( -1.515 0.727 -2.691) 3.173 4.248 ( 2.225 2.536 -4.901) 5.950 4.302 ( -0.500 -1.292 0.305) 1.418 4.375 ( -0.779 -0.379 -0.824) 1.196 5.130 ( 0.611 0.187 0.545) 0.840 5.153 ( -0.050 0.416 0.318) 0.526 6.232 ( 1.027 0.372 -2.064) 2.335 6.267 ( 3.022 -0.608 -2.392) 3.901 7.724 ( -0.529 0.182 0.879) 1.042 7.732 ( -0.098 -0.075 0.734) 0.744 7.851 ( 0.002 0.809 2.298) 2.437 7.877 ( 0.666 1.590 -0.470) 1.787 7.962 ( -1.246 -0.650 4.084) 4.319 8.105 ( -3.321 -6.316 5.153) 8.802 ======================= Grid point 42 (20/66) ======================= q-point: ( 0.17 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 8.292 14.282 11.652) 20.211 0.872 ( 17.438 13.651 8.061) 23.567 1.302 ( 11.566 9.557 25.856) 29.894 1.462 ( 2.827 -4.658 4.018) 6.770 1.547 ( -5.778 -1.747 -0.573) 6.063 1.656 ( -2.744 -3.363 0.686) 4.395 1.699 ( 2.139 -2.850 -4.081) 5.417 1.733 ( 1.568 2.150 -0.530) 2.713 1.799 ( 0.383 -3.034 -2.717) 4.090 1.824 ( 1.065 -1.301 3.571) 3.947 1.877 ( -1.363 -2.259 -0.762) 2.746 2.035 ( 0.318 1.667 -3.268) 3.682 2.095 ( -0.319 -1.067 -0.098) 1.118 2.114 ( 0.663 0.371 -0.510) 0.915 2.195 ( -0.466 1.385 -3.698) 3.976 2.261 ( -0.829 -0.288 -2.899) 3.029 2.315 ( -0.226 0.013 2.536) 2.546 2.327 ( -1.144 2.429 -4.208) 4.991 2.407 ( 0.657 -0.490 -1.170) 1.429 2.517 ( -1.769 1.165 1.401) 2.540 2.562 ( -5.054 1.333 2.473) 5.783 2.647 ( -1.827 -4.996 -0.815) 5.382 2.658 ( -0.901 -2.464 -0.805) 2.744 2.764 ( -0.496 -2.137 -2.974) 3.696 2.833 ( -1.153 0.431 -1.541) 1.972 2.907 ( 3.082 -2.836 -0.243) 4.195 2.958 ( 0.080 -3.493 1.744) 3.905 3.047 ( -3.905 1.141 2.044) 4.552 3.067 ( 1.426 -1.918 -1.757) 2.967 3.075 ( 0.983 0.412 -0.481) 1.170 3.100 ( -1.163 3.205 -1.657) 3.791 3.191 ( 0.038 1.516 -1.998) 2.508 3.243 ( 0.007 1.057 -2.062) 2.317 3.263 ( 0.488 -1.055 -1.248) 1.706 3.311 ( -0.456 0.757 -1.108) 1.417 3.391 ( -1.669 -1.088 -1.921) 2.768 3.436 ( 2.391 2.690 1.103) 3.764 3.465 ( -0.669 2.617 1.645) 3.163 3.510 ( -0.522 0.340 1.503) 1.627 3.515 ( -0.193 0.881 0.531) 1.047 3.576 ( -1.448 -2.514 -1.378) 3.212 3.649 ( -1.061 1.169 -2.284) 2.776 3.816 ( -0.475 -1.972 0.902) 2.220 3.908 ( 3.153 -4.340 1.650) 5.613 3.968 ( -1.086 1.540 0.017) 1.885 4.100 ( -2.906 3.055 -0.043) 4.217 4.153 ( 1.271 -1.522 -2.003) 2.818 4.247 ( -0.551 2.645 -2.783) 3.879 4.294 ( 0.797 -1.713 -1.399) 2.351 4.351 ( -1.162 -0.570 -0.805) 1.524 5.151 ( 1.404 -0.033 -0.219) 1.422 5.168 ( 1.253 -0.224 0.461) 1.354 6.243 ( 1.049 0.685 -1.742) 2.146 6.355 ( 6.381 -2.801 -5.215) 8.704 7.722 ( -0.079 0.117 0.708) 0.722 7.733 ( -0.227 0.020 0.755) 0.788 7.871 ( 0.577 0.458 2.578) 2.681 7.894 ( 1.111 1.431 0.443) 1.865 7.954 ( -1.879 -0.734 3.824) 4.324 8.035 ( -5.278 -2.108 4.600) 7.311 ======================= Grid point 43 (21/66) ======================= q-point: ( 0.33 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 11.741 9.179 7.513) 16.689 1.225 ( 11.409 6.216 10.380) 16.630 1.343 ( -8.097 0.250 -4.450) 9.242 1.511 ( -1.253 -3.147 0.482) 3.421 1.563 ( -6.462 1.677 3.146) 7.380 1.605 ( 4.931 -3.721 1.497) 6.356 1.735 ( -2.820 -0.904 -5.063) 5.865 1.785 ( 3.981 2.842 0.497) 4.916 1.808 ( 3.944 -6.241 1.259) 7.489 1.862 ( 3.213 -2.252 7.875) 8.798 1.912 ( 3.599 -1.152 0.069) 3.780 2.019 ( 0.296 1.924 -2.716) 3.341 2.075 ( 1.234 -0.842 0.005) 1.494 2.157 ( 2.192 0.614 1.005) 2.488 2.199 ( 1.100 1.197 1.621) 2.295 2.221 ( -1.846 0.083 -2.455) 3.073 2.267 ( -2.210 2.681 -2.592) 4.335 2.343 ( 1.401 0.402 0.778) 1.652 2.403 ( -2.592 0.186 -1.793) 3.157 2.447 ( -0.740 1.247 1.377) 2.000 2.510 ( -3.515 -2.362 2.036) 4.699 2.579 ( -5.870 2.467 0.627) 6.398 2.635 ( -1.889 3.492 -2.205) 4.541 2.742 ( -0.277 -2.874 -1.366) 3.194 2.769 ( -2.500 2.934 1.179) 4.030 2.946 ( -0.700 -0.287 1.477) 1.659 2.957 ( -0.982 -3.285 0.737) 3.507 3.003 ( 1.397 -3.193 0.520) 3.523 3.061 ( 0.153 -4.291 0.027) 4.294 3.096 ( 1.550 0.200 -1.935) 2.487 3.139 ( 2.993 -1.292 -1.020) 3.416 3.187 ( 1.207 2.632 -2.427) 3.778 3.239 ( 0.815 0.591 -2.618) 2.805 3.269 ( 0.214 -0.690 -0.110) 0.731 3.293 ( -0.416 -0.059 -0.747) 0.857 3.357 ( -0.486 -1.030 -2.500) 2.747 3.430 ( -1.871 2.814 1.375) 3.648 3.466 ( -0.927 1.781 0.217) 2.020 3.507 ( -0.360 0.965 0.627) 1.206 3.518 ( -0.923 0.751 1.151) 1.655 3.557 ( 0.906 0.663 -0.767) 1.359 3.622 ( -0.334 3.164 -1.422) 3.484 3.801 ( -1.372 -1.495 0.058) 2.030 3.920 ( -1.191 1.770 0.894) 2.314 3.945 ( -1.625 -2.829 -1.008) 3.415 4.062 ( -0.645 0.306 -0.550) 0.901 4.166 ( 0.383 -0.800 0.484) 1.010 4.212 ( -1.638 1.247 0.388) 2.095 4.306 ( -0.010 -1.668 -1.614) 2.321 4.335 ( 1.229 -2.077 -1.944) 3.099 5.176 ( 1.285 -0.346 -0.821) 1.563 5.191 ( 1.040 -0.876 -0.880) 1.620 6.249 ( 0.566 1.340 -1.861) 2.362 6.425 ( 4.131 -2.984 -6.074) 7.929 7.725 ( -0.084 -0.078 0.555) 0.566 7.735 ( 0.154 0.107 0.639) 0.666 7.898 ( 0.677 -0.019 2.740) 2.823 7.920 ( 0.831 0.906 1.747) 2.136 7.932 ( -2.160 -0.571 2.804) 3.585 7.971 ( -3.746 -0.215 3.144) 4.895 ======================= Grid point 44 (22/66) ======================= q-point: (-0.50 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -14.631 -0.337 -1.377) 14.699 1.278 ( -2.840 -0.085 -0.173) 2.846 1.326 ( -1.052 6.719 4.219) 8.004 1.487 ( 2.257 -4.959 1.152) 5.568 1.540 ( 1.724 -0.505 4.434) 4.784 1.611 ( -3.900 -3.781 -3.459) 6.440 1.680 ( 1.344 -0.022 -1.847) 2.284 1.784 ( -1.944 5.262 0.612) 5.643 1.844 ( 2.604 -0.864 -4.257) 5.064 1.930 ( -0.253 -0.902 0.418) 1.026 1.967 ( -0.516 -3.648 2.214) 4.299 2.065 ( -4.120 -0.212 -0.658) 4.178 2.086 ( 0.990 1.544 3.109) 3.610 2.162 ( -3.798 3.412 -0.544) 5.134 2.176 ( 0.228 0.907 -4.387) 4.486 2.201 ( 1.833 1.170 0.639) 2.267 2.275 ( 2.215 -1.005 -0.601) 2.505 2.350 ( -1.185 -1.295 0.028) 1.756 2.390 ( 2.148 -0.014 1.551) 2.650 2.402 ( -0.477 -0.915 -1.453) 1.782 2.498 ( -1.427 2.052 3.369) 4.195 2.531 ( 4.701 7.081 3.963) 9.378 2.685 ( 6.028 1.604 4.613) 7.758 2.744 ( 1.026 -1.356 0.700) 1.839 2.757 ( -1.472 0.357 1.321) 2.010 2.913 ( -2.413 -1.799 -0.706) 3.091 2.947 ( -0.032 -0.415 0.845) 0.942 3.010 ( -0.874 -3.737 -1.936) 4.298 3.078 ( 0.923 -6.218 1.005) 6.366 3.131 ( 2.107 -0.975 -1.368) 2.695 3.169 ( 1.568 -1.292 -1.127) 2.323 3.220 ( 1.870 4.220 0.668) 4.663 3.233 ( 0.036 0.213 -2.748) 2.756 3.265 ( -0.278 -0.822 -0.341) 0.932 3.303 ( 1.463 0.612 0.384) 1.632 3.344 ( 0.799 0.104 -2.519) 2.644 3.400 ( -2.147 3.649 1.917) 4.647 3.454 ( 0.285 1.406 -3.519) 3.800 3.486 ( -1.951 0.626 1.473) 2.524 3.517 ( 1.355 1.640 1.469) 2.585 3.575 ( 0.149 1.653 -0.420) 1.712 3.632 ( 1.747 1.464 0.232) 2.291 3.772 ( -1.031 -0.991 -1.056) 1.778 3.888 ( -2.698 -2.216 -2.756) 4.448 3.910 ( -0.224 2.271 0.309) 2.303 4.061 ( 0.610 -0.815 -0.410) 1.097 4.155 ( -1.252 -0.308 0.477) 1.375 4.207 ( -0.117 0.618 1.167) 1.326 4.298 ( 0.773 -0.769 -0.441) 1.176 4.358 ( 1.657 -4.046 -1.937) 4.782 5.184 ( -0.037 -0.739 -1.452) 1.630 5.193 ( -0.032 -0.811 -1.516) 1.720 6.244 ( 0.100 1.696 -2.211) 2.788 6.446 ( 1.572 -3.067 -6.353) 7.227 7.725 ( -0.181 -0.095 0.504) 0.544 7.742 ( 0.077 -0.088 0.544) 0.557 7.903 ( -2.117 0.121 2.220) 3.069 7.917 ( -2.268 0.509 2.412) 3.350 7.928 ( -0.105 -0.355 2.286) 2.315 7.948 ( 0.685 0.115 2.698) 2.786 ======================= Grid point 45 (23/66) ======================= q-point: (-0.33 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -16.212 2.428 2.955) 16.657 0.966 ( -18.837 3.413 1.345) 19.191 1.414 ( -5.821 -7.544 -0.565) 9.545 1.452 ( -12.493 9.326 4.411) 16.202 1.493 ( 0.832 -8.704 -3.555) 9.439 1.555 ( -0.761 4.788 1.124) 4.977 1.683 ( 1.968 4.466 0.388) 4.896 1.761 ( 0.461 2.473 3.502) 4.312 1.858 ( 1.590 2.434 -0.621) 2.973 1.934 ( -0.071 3.205 1.736) 3.646 1.939 ( -1.595 -2.123 -4.179) 4.951 2.023 ( 1.223 -4.131 3.364) 5.466 2.097 ( -1.062 -0.503 -1.395) 1.825 2.142 ( 1.914 -0.287 -0.337) 1.965 2.180 ( 1.724 -0.887 -1.565) 2.492 2.261 ( -1.163 0.073 -0.199) 1.183 2.287 ( 4.275 2.838 -0.030) 5.132 2.335 ( -0.546 -0.354 -0.805) 1.035 2.420 ( 2.112 -3.034 -0.683) 3.759 2.443 ( 1.504 1.498 0.357) 2.153 2.489 ( 1.203 1.760 0.494) 2.188 2.629 ( 0.520 -1.046 1.712) 2.073 2.730 ( -0.741 -3.189 1.818) 3.745 2.814 ( 2.321 1.294 -1.386) 2.997 2.823 ( 4.274 -1.844 3.428) 5.781 2.880 ( 0.820 -2.758 1.590) 3.288 2.958 ( 0.385 -6.560 0.840) 6.624 3.007 ( 1.912 4.945 0.414) 5.318 3.085 ( -0.539 0.792 -0.607) 1.134 3.117 ( -1.771 -3.136 -1.732) 3.996 3.194 ( -0.100 -0.389 2.041) 2.080 3.209 ( -0.277 1.086 -3.080) 3.278 3.242 ( -0.005 3.753 0.741) 3.826 3.264 ( 0.793 -0.055 -1.721) 1.896 3.328 ( 0.452 1.662 -1.113) 2.050 3.363 ( 1.202 1.086 -0.185) 1.630 3.410 ( -0.485 1.332 -0.364) 1.463 3.428 ( 3.322 2.064 0.433) 3.934 3.490 ( 0.845 0.249 -0.062) 0.883 3.543 ( -1.719 0.927 0.170) 1.961 3.568 ( 1.610 1.672 -0.976) 2.517 3.676 ( 2.207 -0.588 -0.281) 2.302 3.765 ( 0.901 -1.111 -0.579) 1.543 3.809 ( -3.305 -1.648 -4.056) 5.486 3.923 ( 1.050 2.371 0.677) 2.680 4.070 ( 0.158 0.261 -0.103) 0.322 4.149 ( 1.000 -1.112 -0.405) 1.550 4.207 ( -0.012 1.307 0.570) 1.426 4.329 ( 1.720 -1.045 -0.128) 2.016 4.368 ( 0.365 -3.997 -1.450) 4.268 5.158 ( -1.406 -0.667 -1.617) 2.244 5.179 ( -0.768 -0.377 -0.830) 1.192 6.233 ( 0.132 1.435 -2.432) 2.827 6.412 ( -1.461 -3.335 -7.131) 8.006 7.725 ( -0.082 -0.079 0.527) 0.539 7.741 ( -0.506 -0.127 0.608) 0.801 7.872 ( -2.102 0.635 1.621) 2.729 7.886 ( -1.316 1.056 0.965) 1.944 7.946 ( -0.034 -0.591 2.927) 2.987 7.989 ( 1.538 -0.871 5.197) 5.489 ======================= Grid point 46 (24/66) ======================= q-point: (-0.17 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( -11.036 7.840 10.172) 16.933 0.661 ( -13.233 9.018 11.916) 19.961 1.105 ( -18.700 22.941 11.949) 31.918 1.348 ( -1.761 -9.600 4.638) 10.806 1.552 ( 4.599 -9.918 -2.354) 11.183 1.593 ( 1.145 2.499 -1.441) 3.103 1.677 ( -1.018 2.567 -0.802) 2.876 1.793 ( 0.049 3.443 0.319) 3.458 1.855 ( -1.253 0.211 0.234) 1.292 1.922 ( -0.082 0.855 -1.277) 1.539 1.930 ( -0.791 -2.754 1.393) 3.186 2.048 ( -0.438 -0.166 0.400) 0.616 2.092 ( -0.200 -1.598 -5.214) 5.457 2.134 ( 0.006 -0.892 1.105) 1.420 2.193 ( 1.746 2.268 -1.262) 3.128 2.285 ( 1.581 -0.815 -0.405) 1.824 2.317 ( -0.736 -1.375 0.893) 1.797 2.363 ( 2.910 0.782 -2.368) 3.833 2.437 ( -0.860 -0.015 -0.428) 0.961 2.457 ( 1.798 -1.570 0.032) 2.387 2.539 ( 3.225 2.210 -0.590) 3.954 2.639 ( 1.516 -2.715 -0.485) 3.147 2.729 ( -1.188 -7.232 2.206) 7.653 2.812 ( 0.384 0.383 -1.381) 1.483 2.878 ( -0.598 -5.354 -0.227) 5.392 2.925 ( 3.267 1.239 1.097) 3.663 2.958 ( -2.735 -3.752 -2.458) 5.254 3.013 ( 0.800 2.883 3.515) 4.616 3.044 ( -4.137 -2.034 -2.016) 5.031 3.096 ( -0.707 0.639 0.269) 0.990 3.188 ( -0.155 4.177 -0.143) 4.182 3.202 ( 0.081 0.831 1.346) 1.584 3.257 ( 0.042 0.683 -0.988) 1.202 3.272 ( 1.323 0.133 -0.585) 1.452 3.323 ( 0.304 3.369 -2.315) 4.099 3.372 ( -0.027 2.861 -0.241) 2.871 3.415 ( 1.203 0.278 -1.299) 1.792 3.479 ( 0.382 0.400 -1.430) 1.534 3.500 ( -0.388 -0.446 -1.831) 1.924 3.517 ( 1.038 1.838 0.313) 2.134 3.591 ( 0.766 0.704 -0.260) 1.073 3.675 ( 0.003 -2.397 -1.929) 3.077 3.751 ( -2.063 -0.585 1.066) 2.395 3.792 ( 1.606 -1.673 0.162) 2.325 3.956 ( 1.997 2.485 0.829) 3.294 4.074 ( 1.126 2.960 -0.914) 3.296 4.180 ( 1.715 -1.314 -0.949) 2.360 4.223 ( 2.096 1.755 -2.105) 3.450 4.323 ( -1.553 -2.475 -0.934) 3.067 4.378 ( 0.900 -0.743 -0.523) 1.279 5.129 ( -0.750 0.021 -0.236) 0.786 5.160 ( -0.762 0.129 -0.062) 0.776 6.227 ( 0.696 0.771 -2.327) 2.548 6.315 ( -4.072 -2.049 -5.997) 7.533 7.728 ( -0.006 -0.020 0.627) 0.628 7.732 ( -0.703 0.026 0.835) 1.092 7.849 ( -1.100 0.847 1.771) 2.250 7.874 ( -0.200 1.370 -0.113) 1.389 7.958 ( -0.594 -0.577 3.665) 3.758 8.067 ( 2.563 -4.117 7.065) 8.570 ======================= Grid point 47 (25/66) ======================= q-point: ( 0.00 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 5.162 12.956 16.521) 21.620 0.946 ( 6.042 18.951 3.943) 20.278 1.167 ( 2.965 -11.148 13.575) 17.815 1.326 ( 4.307 -14.626 1.849) 15.358 1.526 ( -1.835 20.547 11.910) 23.820 1.634 ( -2.110 2.517 -2.028) 3.860 1.686 ( -4.519 -1.177 -0.607) 4.709 1.742 ( -0.813 -0.056 -3.681) 3.770 1.811 ( -1.184 -2.578 -3.656) 4.628 1.887 ( -1.250 1.878 2.903) 3.677 1.967 ( -3.035 1.630 -1.210) 3.651 1.974 ( -1.049 -6.504 -0.862) 6.645 2.062 ( 1.274 1.853 1.526) 2.718 2.160 ( -0.052 -0.934 -3.690) 3.807 2.193 ( 1.321 -3.270 -2.334) 4.229 2.235 ( 0.323 -5.710 -3.709) 6.816 2.322 ( -1.243 1.425 2.963) 3.514 2.340 ( -0.332 1.538 0.880) 1.803 2.368 ( -0.227 -1.200 -1.613) 2.023 2.450 ( 0.064 -7.678 4.173) 8.739 2.557 ( 1.961 1.902 -3.455) 4.404 2.603 ( 1.268 -1.832 -1.543) 2.710 2.685 ( 0.496 3.559 -0.650) 3.652 2.763 ( -0.228 -3.418 -1.598) 3.780 2.838 ( -3.387 2.189 -3.350) 5.243 2.897 ( -3.531 -2.485 -2.808) 5.151 2.939 ( 2.836 2.389 0.874) 3.810 2.992 ( 2.517 -2.296 1.249) 3.628 3.075 ( 0.139 2.722 2.394) 3.627 3.104 ( 0.221 0.055 0.069) 0.238 3.212 ( 0.119 0.041 -2.873) 2.876 3.220 ( 0.589 -0.962 -2.967) 3.175 3.265 ( -2.781 3.967 -0.174) 4.847 3.315 ( -2.368 -0.217 -1.086) 2.615 3.341 ( 0.373 2.679 -1.631) 3.158 3.405 ( -0.949 -2.758 -3.730) 4.735 3.445 ( 0.017 1.264 0.513) 1.364 3.476 ( 1.501 0.226 1.811) 2.363 3.482 ( 1.047 -0.127 1.081) 1.510 3.510 ( 1.254 -0.948 1.075) 1.904 3.591 ( -1.590 1.334 -0.013) 2.075 3.637 ( -0.970 -2.806 0.698) 3.050 3.762 ( 2.082 0.871 0.594) 2.334 3.787 ( 1.369 -1.358 1.217) 2.280 4.043 ( -0.006 3.171 -0.305) 3.186 4.110 ( 0.218 -2.837 -1.437) 3.188 4.197 ( 0.120 2.986 -0.649) 3.058 4.258 ( 0.176 -2.450 -1.154) 2.714 4.308 ( 1.278 2.341 -2.913) 3.949 4.352 ( -0.182 -1.751 -1.353) 2.220 5.138 ( 0.257 0.564 0.928) 1.116 5.150 ( -0.102 -0.512 1.081) 1.201 6.242 ( 1.145 0.542 -2.186) 2.526 6.254 ( 1.623 -0.608 -2.278) 2.862 7.727 ( -0.417 0.148 0.970) 1.066 7.730 ( -0.203 -0.142 0.892) 0.926 7.873 ( -0.139 1.219 2.149) 2.474 7.893 ( 0.228 -0.390 1.131) 1.217 7.964 ( -0.931 1.329 2.724) 3.170 8.012 ( -1.302 -3.136 3.454) 4.843 ======================= Grid point 48 (26/66) ======================= q-point: ( 0.17 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 6.250 13.935 10.018) 18.265 1.166 ( 10.494 13.183 11.523) 20.413 1.331 ( 5.598 -8.314 10.943) 14.839 1.430 ( 2.825 -9.144 5.827) 11.205 1.536 ( -5.600 -1.242 -1.118) 5.844 1.582 ( -2.651 -4.077 -5.028) 6.995 1.649 ( 4.634 14.730 10.724) 18.800 1.747 ( 0.647 0.538 -3.595) 3.692 1.764 ( 1.125 -1.279 -5.893) 6.135 1.854 ( -3.527 1.424 1.897) 4.250 1.884 ( -2.732 0.657 -0.376) 2.835 1.995 ( 2.215 -7.249 1.433) 7.714 2.092 ( 1.400 2.638 -2.364) 3.809 2.158 ( 1.637 3.843 -1.474) 4.430 2.184 ( 0.259 -3.222 -2.047) 3.826 2.245 ( 2.108 -3.668 -2.540) 4.934 2.315 ( -0.482 0.045 1.456) 1.535 2.327 ( -1.237 -1.333 -0.793) 1.984 2.365 ( 0.652 0.387 0.146) 0.772 2.442 ( -2.885 -6.766 2.745) 7.851 2.582 ( -2.802 0.992 0.766) 3.070 2.598 ( 2.620 -0.195 -1.334) 2.947 2.677 ( -1.368 3.145 -0.859) 3.536 2.755 ( -2.211 -3.278 -2.213) 4.531 2.780 ( 1.200 1.690 -0.550) 2.144 2.844 ( -0.088 -2.137 -0.351) 2.168 2.970 ( -0.120 1.265 0.479) 1.358 3.009 ( -0.797 -2.412 0.028) 2.541 3.094 ( -1.645 2.041 -1.398) 2.971 3.104 ( 0.620 1.241 1.251) 1.868 3.183 ( -2.781 3.998 -1.679) 5.151 3.219 ( 1.103 1.322 -3.092) 3.539 3.234 ( 1.571 -1.216 -1.072) 2.257 3.260 ( -2.114 -1.047 -1.966) 3.070 3.318 ( -0.649 0.397 -3.379) 3.464 3.345 ( -1.954 -2.572 -3.193) 4.542 3.480 ( 1.399 1.372 1.288) 2.345 3.500 ( 0.055 -0.129 2.642) 2.646 3.512 ( 0.228 0.656 0.198) 0.722 3.526 ( -0.196 -0.371 -0.511) 0.661 3.567 ( 0.643 2.485 -0.345) 2.590 3.632 ( 0.925 -2.802 -1.169) 3.174 3.796 ( 0.565 0.686 1.151) 1.454 3.834 ( 2.223 -2.706 1.480) 3.802 4.022 ( -1.850 3.216 -0.269) 3.720 4.092 ( -1.485 -3.201 -1.128) 3.704 4.178 ( -1.170 3.415 -0.344) 3.626 4.244 ( -1.022 -2.764 -0.537) 2.996 4.296 ( -0.736 1.830 -2.233) 2.980 4.330 ( -1.279 -1.363 -0.945) 2.094 5.153 ( 0.870 0.245 0.337) 0.964 5.160 ( 0.676 -0.408 0.545) 0.960 6.265 ( 2.148 1.380 -2.069) 3.286 6.301 ( 4.047 -2.173 -2.875) 5.419 7.726 ( -0.198 0.249 0.883) 0.939 7.731 ( -0.189 -0.189 0.940) 0.978 7.886 ( 0.200 1.007 2.254) 2.477 7.907 ( 0.297 -0.640 1.568) 1.720 7.955 ( -1.451 1.276 2.565) 3.211 7.991 ( -2.398 -1.996 3.040) 4.356 ======================= Grid point 49 (27/66) ======================= q-point: ( 0.33 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 1.880 8.113 7.955) 11.517 1.339 ( -4.098 5.867 -0.588) 7.181 1.389 ( -4.553 -6.570 0.797) 8.033 1.439 ( 5.315 5.214 5.358) 9.173 1.516 ( 4.381 -4.168 -0.052) 6.047 1.577 ( 1.881 -3.865 1.123) 4.443 1.692 ( -5.942 2.776 3.764) 7.562 1.742 ( 2.094 -0.283 -5.413) 5.811 1.772 ( 3.778 -4.178 -1.879) 5.938 1.816 ( -2.090 -5.636 2.905) 6.676 1.924 ( 4.073 7.040 2.609) 8.541 2.049 ( 2.594 -2.813 -1.423) 4.082 2.127 ( 3.289 4.743 -0.319) 5.781 2.190 ( 0.853 0.387 -0.358) 1.002 2.201 ( 3.096 1.359 0.315) 3.396 2.252 ( -0.273 0.980 -0.571) 1.167 2.288 ( -1.369 1.018 -2.455) 2.990 2.345 ( 1.467 0.154 0.729) 1.645 2.383 ( -1.672 -1.648 -1.657) 2.873 2.407 ( 2.261 -5.481 3.852) 7.070 2.513 ( -4.806 4.583 2.694) 7.167 2.633 ( 0.008 -3.917 1.402) 4.161 2.646 ( -0.540 1.813 1.342) 2.319 2.721 ( 0.122 -3.457 1.901) 3.947 2.775 ( -3.897 4.053 -0.233) 5.628 2.869 ( 1.262 -3.134 0.131) 3.381 2.948 ( -1.091 -0.077 1.580) 1.921 2.973 ( -2.714 -2.816 0.414) 3.933 3.038 ( -2.405 3.727 -2.458) 5.071 3.105 ( 0.191 -2.122 -1.681) 2.714 3.144 ( 0.341 3.849 -1.387) 4.106 3.220 ( -0.240 -2.146 0.592) 2.239 3.238 ( 1.664 1.007 -3.299) 3.830 3.255 ( 0.453 -0.622 -2.466) 2.584 3.301 ( 0.931 0.793 -2.307) 2.611 3.325 ( 1.212 -1.582 -2.533) 3.223 3.478 ( -0.236 1.729 0.293) 1.770 3.502 ( -0.384 -0.127 0.450) 0.605 3.511 ( -0.500 0.713 -0.216) 0.897 3.524 ( -0.513 -0.066 0.037) 0.519 3.599 ( 2.067 2.972 -0.155) 3.623 3.648 ( 1.037 -1.029 -1.150) 1.859 3.794 ( -0.974 1.439 -0.229) 1.753 3.859 ( -0.297 -4.248 -0.647) 4.307 3.983 ( -1.626 3.442 0.146) 3.810 4.047 ( -2.005 -2.205 -0.562) 3.033 4.173 ( 0.437 1.863 0.543) 1.989 4.221 ( -1.040 -1.513 -0.048) 1.836 4.272 ( -0.523 -0.071 -0.855) 1.005 4.296 ( -1.749 -1.656 -0.386) 2.440 5.170 ( 0.828 -0.073 -0.585) 1.017 5.175 ( 0.675 -0.558 -0.529) 1.023 6.291 ( 1.618 2.587 -2.444) 3.909 6.355 ( 3.056 -3.457 -3.804) 5.980 7.728 ( -0.198 0.261 0.825) 0.888 7.734 ( -0.086 -0.248 0.895) 0.933 7.903 ( 0.257 0.507 2.234) 2.305 7.917 ( -0.471 -0.731 2.097) 2.270 7.942 ( -0.972 0.992 1.954) 2.398 7.961 ( -2.309 -0.723 2.410) 3.415 ======================= Grid point 50 (28/66) ======================= q-point: (-0.50 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -10.458 4.766 -2.721) 11.810 1.260 ( -6.523 -8.222 -4.471) 11.408 1.317 ( -3.947 3.250 -1.910) 5.458 1.422 ( -6.771 -6.371 -2.846) 9.723 1.591 ( -0.334 10.932 5.346) 12.174 1.624 ( 3.358 3.024 5.350) 7.003 1.701 ( 5.474 -1.891 2.939) 6.495 1.790 ( 3.608 -0.506 -2.511) 4.425 1.824 ( 0.314 -9.673 5.320) 11.044 1.838 ( 2.808 -3.659 -0.198) 4.617 1.946 ( -0.498 8.020 -1.096) 8.110 2.070 ( -0.099 -2.184 -2.586) 3.386 2.157 ( -0.146 2.316 -1.735) 2.898 2.187 ( -0.277 -0.661 -1.727) 1.870 2.232 ( 1.726 1.919 0.142) 2.586 2.260 ( 2.131 -0.525 -0.946) 2.390 2.298 ( -4.526 7.490 2.894) 9.218 2.338 ( -0.758 0.840 0.372) 1.191 2.349 ( -0.457 -0.502 -0.791) 1.042 2.444 ( -0.388 2.955 1.455) 3.316 2.466 ( -1.730 -3.700 2.627) 4.856 2.601 ( -1.646 -8.394 -0.425) 8.564 2.698 ( -1.586 6.330 1.349) 6.663 2.729 ( 5.820 3.435 5.602) 8.778 2.769 ( 1.547 -1.234 4.901) 5.286 2.873 ( -1.084 -6.959 0.444) 7.057 2.905 ( -3.280 0.198 -1.902) 3.797 2.940 ( -0.066 -3.787 0.459) 3.815 3.027 ( 2.425 4.288 0.438) 4.946 3.113 ( 0.718 -2.970 -1.087) 3.244 3.173 ( 2.549 2.744 -0.989) 3.873 3.230 ( 0.615 -2.093 -0.886) 2.355 3.250 ( 1.277 1.413 -2.087) 2.825 3.278 ( 3.489 -0.001 1.250) 3.707 3.321 ( 2.142 0.908 -1.468) 2.751 3.336 ( 1.632 -0.630 -3.089) 3.550 3.460 ( -3.547 1.839 1.163) 4.161 3.480 ( -2.954 0.342 -0.662) 3.047 3.504 ( 1.271 1.462 -0.877) 2.127 3.530 ( 2.278 -0.549 0.011) 2.344 3.622 ( -0.361 2.523 -0.612) 2.621 3.655 ( 0.707 -0.067 -1.551) 1.706 3.767 ( -0.986 1.216 -1.321) 2.048 3.823 ( -1.925 -3.493 -2.503) 4.709 3.971 ( 0.071 3.088 0.316) 3.105 4.028 ( 0.388 -2.290 -0.253) 2.336 4.172 ( -0.898 2.237 0.240) 2.423 4.224 ( 1.039 -0.013 1.099) 1.512 4.266 ( -0.491 -3.261 -0.710) 3.373 4.274 ( 0.446 -1.510 0.197) 1.586 5.172 ( -0.192 -0.189 -1.250) 1.279 5.177 ( 0.022 -0.606 -1.041) 1.204 6.295 ( 0.343 3.130 -2.862) 4.255 6.370 ( 0.805 -3.905 -4.327) 5.884 7.727 ( -0.248 0.313 0.773) 0.870 7.736 ( -0.187 -0.444 0.827) 0.957 7.909 ( -1.368 0.468 2.050) 2.509 7.919 ( -0.296 -0.400 2.245) 2.299 7.931 ( -1.485 0.664 1.752) 2.390 7.944 ( 0.022 -0.496 1.916) 1.979 ======================= Grid point 51 (29/66) ======================= q-point: (-0.33 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( -8.587 10.203 -1.870) 13.466 1.055 ( -11.058 2.834 -1.080) 11.467 1.221 ( -5.896 -9.260 -3.522) 11.529 1.266 ( -4.121 -8.274 -0.937) 9.291 1.646 ( 1.573 7.661 6.096) 9.916 1.710 ( -0.660 5.413 2.734) 6.100 1.768 ( 1.460 0.813 1.963) 2.578 1.788 ( -3.497 2.426 0.362) 4.271 1.831 ( -0.423 -5.462 0.274) 5.485 1.909 ( 2.773 -4.723 2.607) 6.066 1.939 ( 0.284 4.526 0.706) 4.590 2.012 ( -4.023 0.145 -0.643) 4.077 2.133 ( -2.232 4.233 0.118) 4.787 2.171 ( 0.301 0.667 -1.959) 2.091 2.197 ( -1.047 4.027 -1.553) 4.442 2.272 ( 0.137 1.205 -0.792) 1.448 2.309 ( 1.512 -2.563 -0.952) 3.125 2.339 ( 0.445 -0.962 0.519) 1.180 2.349 ( 1.788 0.651 2.458) 3.109 2.410 ( -4.092 -5.529 2.175) 7.214 2.486 ( 3.047 1.056 0.168) 3.229 2.573 ( 0.561 -8.019 -3.288) 8.685 2.715 ( 0.306 5.314 1.580) 5.552 2.795 ( -0.037 0.558 1.229) 1.350 2.807 ( -1.113 -3.364 0.338) 3.559 2.841 ( -0.992 -2.862 -0.216) 3.037 2.904 ( 4.853 3.368 2.451) 6.395 3.005 ( 2.563 -5.486 1.010) 6.139 3.077 ( 1.927 1.875 0.393) 2.718 3.104 ( -0.853 -0.739 -0.140) 1.138 3.206 ( 1.348 1.533 -0.670) 2.148 3.235 ( 0.665 -0.629 -1.856) 2.069 3.280 ( 2.197 3.459 0.396) 4.116 3.316 ( -0.712 1.837 1.882) 2.725 3.361 ( 1.312 1.760 -2.602) 3.404 3.381 ( 2.618 0.919 -0.379) 2.801 3.401 ( -3.242 -0.295 -0.244) 3.264 3.441 ( 2.811 -3.475 0.406) 4.488 3.520 ( 0.260 2.391 -1.234) 2.703 3.560 ( -0.372 -0.988 0.285) 1.094 3.589 ( -0.721 2.409 -1.425) 2.890 3.645 ( -0.637 -2.279 -3.484) 4.211 3.753 ( 0.176 0.435 -0.878) 0.996 3.777 ( -1.451 -1.467 -1.508) 2.555 3.986 ( 1.328 3.524 0.425) 3.790 4.055 ( 2.321 -2.530 -0.412) 3.458 4.164 ( 0.366 3.417 -0.316) 3.451 4.249 ( 1.006 2.460 0.837) 2.786 4.261 ( 0.329 -5.086 -1.000) 5.194 4.301 ( 2.035 -2.273 0.482) 3.089 5.154 ( -0.885 0.279 -0.975) 1.346 5.166 ( -0.645 -0.769 -0.614) 1.177 6.275 ( -0.617 2.588 -2.995) 4.006 6.338 ( -1.497 -3.434 -4.449) 5.816 7.727 ( -0.189 0.272 0.784) 0.851 7.735 ( -0.404 -0.404 0.862) 1.034 7.889 ( -1.636 0.881 1.511) 2.394 7.901 ( -1.298 -0.001 1.140) 1.728 7.942 ( 0.258 0.581 2.505) 2.584 7.965 ( 0.707 -1.329 3.044) 3.396 ======================= Grid point 52 (30/66) ======================= q-point: (-0.17 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -2.112 14.554 6.112) 15.926 0.902 ( -4.543 12.990 4.791) 14.572 1.114 ( -3.574 -10.724 5.966) 12.781 1.258 ( 2.448 -15.629 -1.311) 15.873 1.590 ( -9.412 19.526 6.862) 22.736 1.668 ( -1.483 4.734 1.399) 5.154 1.745 ( -2.111 1.533 0.651) 2.689 1.800 ( -1.019 -1.524 0.321) 1.861 1.829 ( 0.630 -2.820 -2.110) 3.578 1.897 ( -2.597 -0.173 1.643) 3.078 1.957 ( 0.273 -0.337 0.528) 0.683 2.008 ( 2.337 -5.078 2.139) 5.985 2.080 ( -3.647 3.408 -1.768) 5.296 2.165 ( 1.526 3.286 -2.715) 4.527 2.189 ( -0.454 -3.986 -1.682) 4.350 2.254 ( -0.789 -2.907 -0.661) 3.084 2.330 ( 0.604 -2.578 -1.622) 3.105 2.338 ( -0.327 2.426 1.154) 2.706 2.376 ( -0.801 -3.054 1.344) 3.432 2.409 ( 1.864 -2.573 3.081) 4.426 2.536 ( 2.468 -0.237 -1.992) 3.180 2.581 ( 1.959 -4.126 -3.658) 5.851 2.693 ( -1.367 4.826 -0.455) 5.036 2.782 ( -0.757 -3.715 -0.381) 3.811 2.843 ( 3.318 1.646 0.719) 3.773 2.896 ( 4.709 -2.810 1.872) 5.794 2.933 ( -1.717 1.583 -1.694) 2.885 2.988 ( -2.838 -2.898 -2.289) 4.658 3.084 ( -1.640 1.905 1.690) 3.029 3.104 ( 0.230 -0.231 0.052) 0.330 3.220 ( 0.487 0.626 -1.379) 1.591 3.233 ( 0.126 -0.282 -2.756) 2.773 3.294 ( -0.437 3.352 1.083) 3.550 3.323 ( 0.321 4.708 0.921) 4.808 3.353 ( -0.423 -1.130 -0.815) 1.456 3.399 ( 2.036 -0.717 1.113) 2.429 3.428 ( 1.959 1.855 -0.697) 2.787 3.467 ( -0.088 -2.156 -2.013) 2.951 3.487 ( -1.134 0.465 -2.334) 2.636 3.520 ( -2.870 -1.855 -0.339) 3.434 3.605 ( 0.195 0.802 1.019) 1.311 3.630 ( 1.148 -1.658 0.019) 2.016 3.747 ( -0.524 0.454 -0.706) 0.990 3.764 ( 0.647 -1.062 0.199) 1.260 4.023 ( 1.988 3.722 0.014) 4.220 4.096 ( 1.961 -2.592 -1.042) 3.413 4.181 ( 1.467 3.247 -0.662) 3.624 4.259 ( 0.360 -3.352 -1.760) 3.803 4.281 ( 2.127 2.957 -0.674) 3.705 4.342 ( 1.739 -2.528 -0.334) 3.086 5.137 ( -0.509 0.659 0.222) 0.862 5.152 ( -0.607 -0.717 0.526) 1.076 6.248 ( -0.302 1.222 -2.665) 2.948 6.277 ( -1.938 -1.600 -3.537) 4.339 7.729 ( -0.161 0.079 0.834) 0.853 7.731 ( -0.510 -0.123 0.977) 1.109 7.872 ( -0.932 1.171 1.707) 2.271 7.890 ( -0.477 -0.220 0.900) 1.042 7.959 ( -0.098 1.038 2.739) 2.930 7.998 ( 0.510 -2.580 3.683) 4.526 ======================= Grid point 65 (31/66) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( -1.474 0.000 15.887) 15.955 0.727 ( -3.977 0.000 16.512) 16.984 1.458 ( 5.061 0.000 -3.355) 6.072 1.474 ( 0.970 0.000 -7.897) 7.956 1.520 ( 5.562 0.000 33.621) 34.078 1.598 ( -2.365 0.000 -1.974) 3.081 1.757 ( -2.127 0.000 2.433) 3.232 1.801 ( -2.742 0.000 -1.328) 3.047 1.803 ( 5.009 0.000 -2.737) 5.708 1.913 ( -0.595 0.000 5.560) 5.592 1.914 ( -1.754 0.000 -2.194) 2.809 2.014 ( 2.394 0.000 -1.929) 3.074 2.048 ( -4.560 0.000 2.302) 5.108 2.127 ( -0.593 0.000 3.274) 3.328 2.141 ( 2.118 0.000 -1.183) 2.426 2.173 ( 1.397 0.000 -5.881) 6.044 2.224 ( -0.857 0.000 -7.380) 7.430 2.343 ( 1.228 0.000 -0.706) 1.416 2.429 ( -4.001 0.000 2.076) 4.508 2.579 ( 3.076 0.000 1.789) 3.559 2.600 ( 2.469 0.000 1.977) 3.163 2.646 ( -3.712 0.000 -2.648) 4.559 2.751 ( 1.768 0.000 -0.501) 1.837 2.765 ( -2.274 0.000 -3.548) 4.214 2.844 ( -1.885 0.000 -2.305) 2.978 2.854 ( -0.087 0.000 -0.921) 0.925 3.005 ( 0.963 0.000 -2.878) 3.034 3.006 ( -0.100 0.000 -0.102) 0.143 3.080 ( -1.946 0.000 -0.709) 2.071 3.092 ( -1.109 0.000 -1.205) 1.637 3.157 ( -1.816 0.000 -3.708) 4.129 3.158 ( -0.986 0.000 3.187) 3.336 3.195 ( -1.506 0.000 -1.375) 2.039 3.251 ( 3.203 0.000 0.640) 3.267 3.353 ( 0.605 0.000 -1.228) 1.369 3.369 ( 1.236 0.000 2.645) 2.919 3.406 ( 1.101 0.000 1.429) 1.804 3.436 ( 0.532 0.000 3.169) 3.214 3.487 ( -0.462 0.000 -2.244) 2.291 3.538 ( -0.221 0.000 0.507) 0.553 3.561 ( 2.165 0.000 -3.645) 4.240 3.681 ( -4.832 0.000 -2.874) 5.622 3.791 ( 11.242 0.000 -2.662) 11.553 3.846 ( 0.573 0.000 0.426) 0.714 3.998 ( -0.955 0.000 2.820) 2.978 4.040 ( -0.905 0.000 1.532) 1.779 4.111 ( -1.194 0.000 -0.425) 1.267 4.205 ( -0.010 0.000 -2.090) 2.090 4.323 ( -0.636 0.000 0.202) 0.667 4.356 ( -0.220 0.000 -1.157) 1.178 5.120 ( 0.676 0.000 -0.451) 0.813 5.150 ( 0.620 0.000 0.245) 0.666 6.184 ( 1.274 0.000 -2.297) 2.627 6.211 ( 2.388 0.000 -3.402) 4.157 7.738 ( -0.227 0.000 0.873) 0.902 7.747 ( -0.197 0.000 0.681) 0.709 7.882 ( -0.402 0.000 2.142) 2.179 7.894 ( 0.452 0.000 2.584) 2.623 8.059 ( -1.126 0.000 4.367) 4.510 8.208 ( -2.710 0.000 -1.097) 2.923 ======================= Grid point 66 (32/66) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 7.112 0.000 13.214) 15.006 0.930 ( 15.633 0.000 10.181) 18.656 1.498 ( 5.466 0.000 -6.666) 8.621 1.527 ( -2.174 0.000 0.488) 2.228 1.534 ( 3.444 0.000 -3.565) 4.956 1.670 ( -5.934 0.000 0.610) 5.965 1.721 ( -4.573 0.000 0.729) 4.630 1.828 ( -0.052 0.000 -2.923) 2.923 1.830 ( -1.185 0.000 4.089) 4.257 1.872 ( 7.472 0.000 21.533) 22.792 1.939 ( -0.919 0.000 -3.591) 3.707 1.984 ( -2.981 0.000 0.270) 2.994 2.045 ( 2.619 0.000 -2.061) 3.333 2.153 ( -0.666 0.000 -5.172) 5.214 2.182 ( 1.605 0.000 1.068) 1.928 2.198 ( 2.676 0.000 3.201) 4.173 2.217 ( 3.588 0.000 2.975) 4.661 2.335 ( -3.923 0.000 -1.459) 4.186 2.385 ( 2.441 0.000 1.664) 2.954 2.578 ( -3.711 0.000 2.023) 4.226 2.589 ( -3.789 0.000 -0.763) 3.865 2.612 ( -1.942 0.000 2.469) 3.142 2.713 ( -0.115 0.000 -1.806) 1.810 2.754 ( -6.230 0.000 -2.965) 6.900 2.774 ( -2.015 0.000 -2.971) 3.590 2.825 ( 1.732 0.000 -4.585) 4.901 3.022 ( 2.022 0.000 -1.256) 2.380 3.035 ( 2.409 0.000 -0.718) 2.514 3.068 ( 1.808 0.000 -0.113) 1.811 3.071 ( 0.230 0.000 -2.554) 2.564 3.112 ( -0.498 0.000 -1.139) 1.243 3.131 ( -2.639 0.000 -0.039) 2.639 3.188 ( 0.718 0.000 1.495) 1.659 3.300 ( 0.268 0.000 1.003) 1.038 3.332 ( -0.094 0.000 -2.960) 2.962 3.369 ( -2.226 0.000 1.630) 2.759 3.428 ( -0.602 0.000 2.531) 2.601 3.435 ( -2.001 0.000 -5.461) 5.816 3.481 ( 1.883 0.000 2.986) 3.530 3.551 ( 0.915 0.000 0.790) 1.209 3.568 ( 0.171 0.000 -1.700) 1.708 3.582 ( -3.640 0.000 -1.431) 3.911 3.844 ( -1.008 0.000 -0.776) 1.272 3.937 ( 3.709 0.000 -4.394) 5.750 3.979 ( -2.005 0.000 1.812) 2.702 4.039 ( 0.186 0.000 0.428) 0.466 4.121 ( 2.854 0.000 0.350) 2.875 4.189 ( -0.138 0.000 -1.402) 1.408 4.311 ( -0.544 0.000 0.113) 0.555 4.337 ( -1.141 0.000 -0.840) 1.417 5.140 ( 1.388 0.000 -0.355) 1.432 5.162 ( 0.781 0.000 -1.195) 1.428 6.193 ( 0.957 0.000 -2.414) 2.597 6.260 ( 4.686 0.000 -5.554) 7.267 7.738 ( -0.194 0.000 0.948) 0.968 7.743 ( -0.461 0.000 0.480) 0.665 7.901 ( 1.127 0.000 1.731) 2.066 7.927 ( 1.377 0.000 2.728) 3.056 8.047 ( -2.548 0.000 4.332) 5.025 8.123 ( -5.373 0.000 1.445) 5.564 ======================= Grid point 67 (33/66) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 11.163 0.000 8.498) 14.030 1.243 ( 6.522 0.000 2.361) 6.936 1.462 ( 0.207 0.000 8.928) 8.931 1.543 ( -4.973 0.000 1.583) 5.219 1.582 ( 0.641 0.000 -3.219) 3.282 1.613 ( -0.248 0.000 -0.430) 0.497 1.680 ( 4.622 0.000 -4.196) 6.243 1.769 ( -2.097 0.000 -1.202) 2.417 1.816 ( 2.052 0.000 -1.924) 2.813 1.839 ( -4.894 0.000 -6.000) 7.743 1.931 ( -2.428 0.000 0.907) 2.591 2.072 ( 1.320 0.000 -3.576) 3.811 2.102 ( -0.904 0.000 -5.210) 5.288 2.163 ( 7.703 0.000 13.101) 15.198 2.218 ( -0.038 0.000 0.317) 0.320 2.250 ( -0.298 0.000 3.453) 3.466 2.260 ( -2.006 0.000 3.831) 4.324 2.331 ( 1.281 0.000 0.846) 1.535 2.418 ( -7.129 0.000 -3.380) 7.890 2.456 ( 2.527 0.000 5.370) 5.935 2.506 ( -10.986 0.000 0.698) 11.008 2.574 ( -3.674 0.000 1.992) 4.179 2.606 ( 3.159 0.000 2.287) 3.900 2.732 ( 1.888 0.000 0.150) 1.894 2.766 ( 0.717 0.000 -1.940) 2.068 2.830 ( 2.710 0.000 -8.193) 8.630 3.049 ( -0.263 0.000 0.270) 0.377 3.049 ( -3.872 0.000 -0.578) 3.915 3.081 ( 2.931 0.000 -2.192) 3.660 3.098 ( 3.190 0.000 1.694) 3.612 3.131 ( 2.026 0.000 -2.024) 2.864 3.136 ( 2.251 0.000 0.570) 2.322 3.205 ( 0.715 0.000 0.844) 1.107 3.277 ( -0.728 0.000 -3.422) 3.499 3.320 ( -0.967 0.000 1.104) 1.467 3.330 ( -1.568 0.000 -0.155) 1.576 3.379 ( -0.451 0.000 -4.411) 4.434 3.414 ( -2.451 0.000 2.910) 3.805 3.521 ( -1.634 0.000 -0.316) 1.665 3.524 ( 1.123 0.000 -0.422) 1.200 3.554 ( -1.345 0.000 2.164) 2.548 3.593 ( 2.471 0.000 0.784) 2.592 3.800 ( -2.197 0.000 -1.825) 2.856 3.922 ( -1.842 0.000 -3.440) 3.902 3.942 ( -2.754 0.000 2.726) 3.874 4.048 ( 0.650 0.000 -0.552) 0.852 4.175 ( 1.350 0.000 0.078) 1.352 4.196 ( 1.292 0.000 -0.267) 1.319 4.307 ( -1.471 0.000 -0.452) 1.539 4.318 ( 1.850 0.000 -1.185) 2.197 5.161 ( 1.019 0.000 -0.902) 1.361 5.164 ( 0.472 0.000 -2.363) 2.410 6.192 ( 0.307 0.000 -2.306) 2.326 6.311 ( 3.867 0.000 -7.062) 8.051 7.738 ( -0.323 0.000 0.362) 0.485 7.743 ( 0.157 0.000 0.657) 0.676 7.936 ( 1.424 0.000 1.518) 2.081 7.971 ( 1.402 0.000 2.714) 3.054 8.012 ( -3.343 0.000 4.068) 5.266 8.035 ( -4.739 0.000 2.744) 5.476 ======================= Grid point 68 (34/66) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -10.803 0.000 8.840) 13.959 1.344 ( 8.930 0.000 3.551) 9.610 1.374 ( -12.155 0.000 7.498) 14.282 1.534 ( -3.987 0.000 -3.069) 5.031 1.576 ( 0.169 0.000 -2.306) 2.312 1.647 ( 4.713 0.000 4.802) 6.729 1.706 ( -4.380 0.000 -0.110) 4.381 1.735 ( 0.800 0.000 -0.151) 0.814 1.778 ( -2.108 0.000 0.871) 2.281 1.923 ( 5.994 0.000 -6.424) 8.786 1.927 ( 0.981 0.000 3.799) 3.923 2.045 ( -1.307 0.000 -0.873) 1.572 2.049 ( 0.256 0.000 -3.867) 3.876 2.086 ( -7.918 0.000 -1.834) 8.128 2.185 ( -4.869 0.000 -2.135) 5.317 2.211 ( -0.073 0.000 -1.181) 1.183 2.307 ( 3.208 0.000 2.374) 3.990 2.314 ( 0.243 0.000 0.448) 0.509 2.378 ( -1.098 0.000 0.999) 1.485 2.418 ( 3.236 0.000 -0.722) 3.315 2.484 ( -5.359 0.000 1.074) 5.466 2.663 ( 6.322 0.000 7.885) 10.106 2.700 ( 4.880 0.000 1.142) 5.012 2.775 ( 0.752 0.000 0.439) 0.871 2.790 ( 4.272 0.000 -0.196) 4.277 2.861 ( 4.483 0.000 -6.365) 7.785 2.976 ( -1.617 0.000 0.916) 1.858 3.011 ( -3.136 0.000 0.953) 3.277 3.114 ( -1.389 0.000 -0.103) 1.393 3.134 ( 2.460 0.000 -0.311) 2.479 3.157 ( 0.758 0.000 -2.376) 2.494 3.159 ( -0.258 0.000 -0.675) 0.723 3.229 ( 0.763 0.000 0.671) 1.016 3.254 ( -0.149 0.000 -3.082) 3.086 3.322 ( 1.478 0.000 -0.355) 1.520 3.325 ( 0.924 0.000 1.083) 1.424 3.362 ( -4.059 0.000 1.492) 4.325 3.380 ( 2.078 0.000 -2.354) 3.140 3.495 ( -1.958 0.000 -0.980) 2.190 3.504 ( -0.203 0.000 -0.658) 0.689 3.555 ( -0.434 0.000 0.147) 0.458 3.655 ( 3.293 0.000 0.419) 3.319 3.767 ( -0.471 0.000 0.301) 0.559 3.847 ( -3.331 0.000 -2.635) 4.248 3.920 ( -1.423 0.000 3.136) 3.444 4.058 ( 0.940 0.000 -0.714) 1.181 4.178 ( -0.789 0.000 0.901) 1.198 4.219 ( -0.048 0.000 0.672) 0.673 4.290 ( 0.792 0.000 -0.717) 1.069 4.355 ( 2.320 0.000 -2.254) 3.235 5.155 ( -0.009 0.000 -2.248) 2.248 5.165 ( 0.044 0.000 -1.591) 1.592 6.182 ( -0.051 0.000 -2.077) 2.077 6.323 ( 1.548 0.000 -7.665) 7.820 7.736 ( -0.119 0.000 0.453) 0.469 7.748 ( -0.018 0.000 0.233) 0.234 7.955 ( -1.800 0.000 2.318) 2.935 7.956 ( -3.637 0.000 2.079) 4.189 7.985 ( -0.203 0.000 3.321) 3.327 8.031 ( 1.979 0.000 3.867) 4.344 ======================= Grid point 69 (35/66) ======================= q-point: (-0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -9.404 0.000 18.187) 20.475 1.099 ( -18.009 0.000 9.964) 20.582 1.379 ( -16.697 0.000 3.716) 17.105 1.503 ( -8.338 0.000 2.973) 8.853 1.533 ( 5.709 0.000 0.750) 5.758 1.582 ( 1.487 0.000 1.323) 1.990 1.688 ( 0.947 0.000 2.131) 2.332 1.708 ( -1.161 0.000 -2.539) 2.792 1.790 ( 2.241 0.000 0.352) 2.268 1.871 ( -1.842 0.000 -5.615) 5.910 1.992 ( -2.507 0.000 -0.553) 2.567 2.013 ( 4.276 0.000 1.602) 4.566 2.084 ( 0.243 0.000 -0.529) 0.582 2.117 ( 0.128 0.000 -4.583) 4.585 2.190 ( 8.777 0.000 2.166) 9.040 2.225 ( 2.095 0.000 -4.359) 4.836 2.301 ( -2.187 0.000 -0.593) 2.266 2.328 ( 1.470 0.000 3.003) 3.343 2.377 ( -3.190 0.000 -4.173) 5.252 2.419 ( 1.929 0.000 1.060) 2.201 2.472 ( 2.480 0.000 0.141) 2.484 2.729 ( 0.114 0.000 1.486) 1.491 2.778 ( 0.061 0.000 -1.350) 1.351 2.794 ( 3.102 0.000 0.482) 3.139 2.825 ( 0.198 0.000 -3.092) 3.098 2.912 ( 2.493 0.000 -6.006) 6.503 2.991 ( 0.210 0.000 4.769) 4.774 3.061 ( 5.199 0.000 5.405) 7.500 3.078 ( -1.064 0.000 -0.084) 1.067 3.133 ( -1.329 0.000 -1.575) 2.061 3.139 ( -1.110 0.000 -0.382) 1.174 3.164 ( 0.740 0.000 0.591) 0.947 3.218 ( -0.998 0.000 -2.051) 2.281 3.226 ( -0.552 0.000 -1.268) 1.383 3.282 ( -2.317 0.000 -2.282) 3.252 3.352 ( -0.510 0.000 0.395) 0.645 3.368 ( 1.956 0.000 0.022) 1.956 3.414 ( 2.882 0.000 -1.541) 3.268 3.483 ( 1.077 0.000 -1.604) 1.932 3.509 ( 1.337 0.000 -0.573) 1.454 3.523 ( -2.565 0.000 0.101) 2.567 3.682 ( -0.360 0.000 -3.522) 3.541 3.783 ( 1.444 0.000 1.108) 1.820 3.802 ( -0.897 0.000 1.677) 1.902 3.926 ( 0.764 0.000 3.065) 3.159 4.074 ( 0.387 0.000 0.172) 0.423 4.164 ( -0.872 0.000 -0.240) 0.904 4.200 ( -1.059 0.000 0.135) 1.067 4.325 ( 2.480 0.000 -0.954) 2.657 4.366 ( -0.010 0.000 -2.138) 2.138 5.143 ( -0.242 0.000 -0.858) 0.891 5.147 ( -0.784 0.000 -1.806) 1.968 6.172 ( 0.281 0.000 -1.910) 1.931 6.286 ( -1.100 0.000 -6.972) 7.059 7.738 ( 0.034 0.000 0.636) 0.637 7.744 ( -0.361 0.000 0.040) 0.363 7.907 ( -2.556 0.000 2.343) 3.467 7.921 ( -2.644 0.000 3.047) 4.034 8.015 ( 0.837 0.000 3.172) 3.280 8.109 ( 4.069 0.000 3.362) 5.278 ======================= Grid point 70 (36/66) ======================= q-point: (-0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( -15.139 0.000 14.184) 20.746 0.847 ( -19.430 0.000 12.418) 23.059 1.253 ( -1.003 0.000 29.103) 29.121 1.448 ( -0.127 0.000 -1.052) 1.060 1.532 ( -2.126 0.000 -5.628) 6.016 1.660 ( -2.540 0.000 -2.001) 3.233 1.672 ( 5.831 0.000 3.272) 6.686 1.733 ( 1.998 0.000 2.985) 3.592 1.822 ( 1.860 0.000 -3.556) 4.013 1.894 ( 3.751 0.000 -0.205) 3.757 1.942 ( -1.605 0.000 -0.759) 1.775 2.024 ( -3.602 0.000 -1.349) 3.846 2.082 ( 0.176 0.000 3.256) 3.261 2.120 ( 1.595 0.000 -3.303) 3.668 2.191 ( -5.599 0.000 1.730) 5.860 2.206 ( 0.099 0.000 -8.426) 8.427 2.285 ( -1.560 0.000 -5.739) 5.948 2.342 ( 0.752 0.000 -2.276) 2.397 2.407 ( 2.988 0.000 5.374) 6.149 2.498 ( 6.164 0.000 1.023) 6.249 2.521 ( 2.083 0.000 1.544) 2.593 2.733 ( 0.073 0.000 0.588) 0.593 2.746 ( -3.516 0.000 -4.759) 5.917 2.808 ( 3.544 0.000 -0.862) 3.647 2.828 ( -2.252 0.000 -2.692) 3.510 2.888 ( -0.373 0.000 -3.117) 3.140 3.014 ( -0.696 0.000 1.772) 1.904 3.034 ( -1.519 0.000 -2.232) 2.699 3.104 ( -0.689 0.000 -0.193) 0.716 3.111 ( -1.163 0.000 2.019) 2.330 3.174 ( 0.252 0.000 3.628) 3.637 3.179 ( 1.281 0.000 -2.865) 3.138 3.205 ( -0.118 0.000 -0.905) 0.912 3.230 ( -0.034 0.000 -4.185) 4.185 3.277 ( 4.056 0.000 3.712) 5.498 3.328 ( -0.200 0.000 1.813) 1.824 3.402 ( 1.249 0.000 0.412) 1.315 3.446 ( -2.736 0.000 -1.520) 3.129 3.468 ( 2.646 0.000 -0.256) 2.658 3.528 ( 2.507 0.000 -1.790) 3.081 3.538 ( 0.791 0.000 1.036) 1.303 3.661 ( 2.051 0.000 -2.100) 2.936 3.773 ( -2.863 0.000 -1.670) 3.314 3.821 ( 1.651 0.000 0.783) 1.827 3.976 ( 1.402 0.000 3.770) 4.023 4.061 ( -1.903 0.000 1.451) 2.393 4.141 ( -0.900 0.000 -1.935) 2.134 4.202 ( 1.175 0.000 -1.382) 1.814 4.341 ( -1.311 0.000 -0.535) 1.417 4.355 ( 1.096 0.000 -1.227) 1.645 5.124 ( -0.536 0.000 -1.215) 1.328 5.140 ( 0.078 0.000 0.472) 0.479 6.173 ( 0.956 0.000 -2.023) 2.238 6.223 ( -1.410 0.000 -4.260) 4.488 7.738 ( -0.250 0.000 0.369) 0.446 7.743 ( 0.106 0.000 0.742) 0.749 7.885 ( -1.072 0.000 2.496) 2.717 7.892 ( -1.917 0.000 2.735) 3.340 8.045 ( 0.120 0.000 3.896) 3.898 8.203 ( 3.552 0.000 0.127) 3.554 ======================= Grid point 71 (37/66) ======================= q-point: ( 0.00 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 5.058 10.177 12.532) 16.918 0.964 ( -4.607 14.932 14.565) 21.362 1.431 ( 0.633 0.289 -4.088) 4.147 1.551 ( 1.872 3.022 -5.025) 6.156 1.566 ( 4.621 0.615 12.339) 13.190 1.615 ( -0.568 1.321 11.230) 11.322 1.688 ( 3.340 -1.531 8.564) 9.319 1.778 ( -2.694 -1.936 -2.873) 4.388 1.791 ( -1.904 -1.955 2.456) 3.672 1.876 ( -3.188 -1.874 0.938) 3.815 1.924 ( -1.455 -4.059 1.748) 4.652 1.967 ( 2.176 3.693 -1.971) 4.718 2.073 ( -0.483 -0.906 -3.520) 3.667 2.108 ( 1.517 -1.444 0.519) 2.157 2.140 ( -1.036 0.636 -2.349) 2.645 2.207 ( 0.933 1.486 -5.263) 5.548 2.249 ( -0.025 3.296 -3.361) 4.708 2.341 ( 1.280 -0.693 -0.198) 1.469 2.434 ( -4.138 -0.255 -0.275) 4.155 2.544 ( 0.905 -4.305 1.741) 4.731 2.591 ( 3.755 0.787 1.153) 4.006 2.622 ( 1.494 -2.384 -0.878) 2.948 2.727 ( -3.815 -4.176 -1.166) 5.775 2.767 ( -2.461 0.339 -1.539) 2.922 2.820 ( -0.590 1.005 -2.205) 2.494 2.878 ( 0.332 -2.015 1.810) 2.729 2.970 ( 0.280 -1.129 0.483) 1.259 2.988 ( 2.960 -0.318 0.537) 3.025 3.074 ( -0.931 -0.738 -0.928) 1.508 3.115 ( -1.564 0.530 0.799) 1.834 3.157 ( -2.445 0.835 -1.769) 3.132 3.184 ( -1.902 2.576 -2.052) 3.803 3.208 ( -1.780 1.369 -3.246) 3.946 3.238 ( 1.384 -3.735 0.219) 3.989 3.302 ( 0.589 0.335 -0.867) 1.100 3.349 ( 1.348 -0.459 -1.837) 2.324 3.407 ( 0.982 0.665 -0.381) 1.246 3.489 ( -0.316 0.066 0.795) 0.858 3.509 ( 1.315 2.601 0.448) 2.949 3.533 ( -0.144 -0.270 0.653) 0.722 3.572 ( -0.171 0.668 -1.423) 1.582 3.671 ( -3.090 -1.640 -3.365) 4.854 3.773 ( 7.644 -0.886 0.013) 7.695 3.835 ( 0.859 -0.903 0.886) 1.529 4.009 ( -0.884 1.042 1.912) 2.350 4.079 ( 1.078 2.083 -0.697) 2.447 4.134 ( -0.980 2.377 -0.569) 2.633 4.201 ( 0.554 0.115 -1.778) 1.866 4.307 ( -0.517 -1.403 0.164) 1.504 4.352 ( -0.489 -0.641 -1.380) 1.598 5.129 ( 0.591 0.750 -0.310) 1.004 5.157 ( 0.273 0.472 -0.068) 0.549 6.186 ( 1.302 0.210 -2.375) 2.717 6.207 ( 2.118 -0.287 -3.209) 3.856 7.742 ( -0.356 0.275 0.877) 0.985 7.748 ( -0.130 0.085 0.756) 0.772 7.897 ( -0.265 1.288 1.973) 2.371 7.903 ( 0.319 0.860 2.592) 2.750 8.046 ( -1.161 -1.060 4.164) 4.451 8.155 ( -2.075 -4.186 0.778) 4.736 ======================= Grid point 72 (38/66) ======================= q-point: ( 0.17 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 11.767 8.515 8.788) 16.976 1.031 ( 7.386 14.910 10.419) 19.632 1.453 ( 4.425 -0.917 -4.982) 6.726 1.513 ( -5.230 -0.948 1.197) 5.448 1.582 ( -1.620 -0.252 -2.756) 3.207 1.649 ( -1.794 -3.452 -1.470) 4.159 1.735 ( -3.942 0.548 1.528) 4.263 1.743 ( 1.591 -1.085 -2.166) 2.898 1.866 ( 0.615 -3.993 1.954) 4.488 1.876 ( 1.752 0.883 15.849) 15.970 1.928 ( 1.989 -0.404 7.173) 7.454 1.966 ( -0.682 2.928 -4.641) 5.530 2.052 ( 0.282 -4.410 -1.522) 4.674 2.128 ( 2.073 1.476 0.875) 2.691 2.169 ( 2.721 -1.132 0.531) 2.995 2.198 ( 0.860 1.775 -2.261) 3.000 2.266 ( 1.828 2.600 0.119) 3.181 2.338 ( -2.556 0.174 -0.800) 2.684 2.389 ( 1.615 -0.227 -0.409) 1.682 2.534 ( -3.890 -4.806 -0.674) 6.220 2.593 ( -2.551 -2.261 0.451) 3.439 2.611 ( -0.939 2.507 -0.121) 2.680 2.675 ( -1.856 -0.677 0.294) 1.998 2.735 ( -0.316 0.511 0.297) 0.670 2.817 ( -0.086 2.466 -0.664) 2.556 2.905 ( 1.881 3.365 -2.211) 4.444 2.997 ( 0.760 -5.638 4.020) 6.966 3.039 ( -0.540 -1.463 -0.183) 1.570 3.057 ( 2.787 -0.811 -0.635) 2.971 3.078 ( -3.620 1.701 0.141) 4.003 3.086 ( -0.066 1.626 -2.654) 3.113 3.119 ( -2.239 -0.181 -3.567) 4.215 3.188 ( 0.265 0.026 -1.167) 1.197 3.272 ( 0.694 -2.656 1.100) 2.957 3.302 ( -0.520 -0.829 -0.239) 1.007 3.326 ( -0.290 -0.846 -3.028) 3.157 3.426 ( -1.455 0.210 -4.131) 4.385 3.483 ( 1.756 0.753 1.669) 2.537 3.514 ( -1.383 0.682 -0.733) 1.708 3.537 ( 0.135 0.505 -0.034) 0.524 3.557 ( 0.029 -0.136 0.048) 0.148 3.619 ( -1.092 1.601 -0.800) 2.097 3.826 ( -0.974 -1.422 -0.203) 1.735 3.897 ( 3.511 -2.979 -2.329) 5.160 3.983 ( -2.498 1.350 2.210) 3.599 4.076 ( -1.154 1.576 -1.646) 2.554 4.137 ( 1.750 1.035 0.317) 2.058 4.204 ( 1.009 1.811 -1.413) 2.508 4.292 ( -1.112 -1.661 0.272) 2.017 4.332 ( -0.899 -0.632 -0.939) 1.445 5.144 ( 0.998 0.319 -0.325) 1.097 5.161 ( 0.443 -0.052 -1.071) 1.160 6.198 ( 1.241 0.474 -2.528) 2.856 6.251 ( 4.215 -0.787 -4.895) 6.507 7.739 ( -0.325 0.186 0.892) 0.967 7.748 ( -0.285 0.279 0.676) 0.785 7.912 ( 0.745 0.916 1.760) 2.119 7.932 ( 1.151 0.570 2.534) 2.841 8.034 ( -2.450 -1.121 4.075) 4.885 8.097 ( -4.197 -2.190 1.912) 5.105 ======================= Grid point 73 (39/66) ======================= q-point: ( 0.33 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 6.289 7.183 6.236) 11.403 1.306 ( 2.618 5.383 2.173) 6.368 1.429 ( 0.307 -0.304 9.254) 9.265 1.494 ( -2.818 -4.076 -1.216) 5.103 1.549 ( 4.109 -3.625 -2.863) 6.182 1.632 ( 0.514 -1.166 -5.111) 5.268 1.634 ( -3.841 -0.415 2.204) 4.448 1.756 ( -2.779 -0.961 -2.265) 3.712 1.827 ( -2.068 1.440 0.911) 2.679 1.924 ( 1.608 -0.096 0.624) 1.727 1.928 ( 2.090 4.192 -3.149) 5.644 2.043 ( 1.217 -5.225 0.733) 5.415 2.058 ( 2.092 0.093 -2.180) 3.022 2.176 ( -1.257 -0.239 -1.561) 2.018 2.209 ( -2.412 -0.517 -2.119) 3.251 2.238 ( 2.775 0.627 7.310) 7.844 2.259 ( 0.966 -0.232 4.265) 4.379 2.341 ( 1.671 -0.909 -0.950) 2.126 2.396 ( -2.321 -0.841 1.051) 2.683 2.482 ( -1.910 1.649 2.495) 3.548 2.530 ( -3.270 1.884 0.758) 3.850 2.581 ( -1.925 2.087 -0.175) 2.844 2.662 ( 2.165 2.749 3.419) 4.892 2.738 ( 0.093 1.066 -0.030) 1.070 2.790 ( -0.602 4.679 0.342) 4.730 2.906 ( -0.208 3.631 -4.823) 6.040 2.997 ( -1.643 -3.413 1.895) 4.235 3.024 ( -3.564 -2.826 0.303) 4.558 3.074 ( 1.691 -3.100 0.898) 3.644 3.077 ( 2.378 -1.716 1.337) 3.223 3.097 ( 2.304 -1.459 -2.267) 3.546 3.147 ( 4.211 1.380 -1.515) 4.683 3.189 ( 0.698 -1.458 -0.282) 1.641 3.269 ( 0.346 -1.263 -1.839) 2.258 3.283 ( -0.815 0.662 -0.354) 1.108 3.325 ( 0.090 -0.997 -0.679) 1.210 3.375 ( -0.278 0.388 -3.454) 3.487 3.479 ( -2.091 1.694 0.347) 2.713 3.502 ( -1.043 -0.561 -1.117) 1.628 3.536 ( 0.314 1.106 0.150) 1.159 3.573 ( 0.575 0.953 1.406) 1.793 3.608 ( 0.359 1.494 -0.665) 1.675 3.788 ( -1.978 -0.959 -1.351) 2.580 3.894 ( -1.531 -2.703 -3.500) 4.680 3.951 ( -2.068 1.219 2.504) 3.469 4.048 ( -0.542 -0.118 -0.875) 1.036 4.175 ( 1.471 0.115 0.528) 1.568 4.217 ( 0.266 1.678 0.164) 1.707 4.281 ( 0.435 -2.000 -0.601) 2.133 4.312 ( -0.454 -0.771 -0.622) 1.090 5.158 ( 0.514 -0.271 -1.116) 1.258 5.161 ( 0.520 -0.260 -1.747) 1.842 6.203 ( 0.631 0.966 -2.528) 2.779 6.298 ( 3.505 -1.182 -6.289) 7.296 7.738 ( -0.277 0.182 0.636) 0.718 7.748 ( -0.000 0.326 0.584) 0.669 7.940 ( 1.005 0.275 1.666) 1.965 7.969 ( 1.127 -0.019 2.481) 2.725 8.001 ( -3.022 -0.901 3.734) 4.887 8.029 ( -4.025 -0.624 2.655) 4.862 ======================= Grid point 74 (40/66) ======================= q-point: (-0.50 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -11.047 -0.115 9.757) 14.740 1.308 ( -9.320 -2.883 3.779) 10.463 1.377 ( 0.505 -3.132 0.902) 3.299 1.518 ( -0.644 -0.940 1.816) 2.144 1.539 ( -1.865 0.336 2.812) 3.391 1.623 ( 0.766 -0.856 -3.311) 3.505 1.719 ( 2.445 4.119 3.913) 6.185 1.746 ( 6.217 -3.385 -4.294) 8.279 1.796 ( -0.488 3.537 1.583) 3.906 1.923 ( 1.363 -2.394 -0.965) 2.919 1.998 ( -3.338 3.950 1.393) 5.355 2.054 ( -0.599 0.168 -6.528) 6.558 2.069 ( -1.402 1.747 -2.624) 3.450 2.076 ( 3.375 -0.714 -0.542) 3.492 2.162 ( -4.368 1.983 -1.186) 4.941 2.234 ( -3.144 2.640 2.654) 4.889 2.295 ( 0.120 -0.804 2.319) 2.457 2.354 ( -0.531 -0.577 0.554) 0.960 2.361 ( 0.473 -0.809 -1.074) 1.425 2.408 ( 1.822 0.754 -0.402) 2.013 2.543 ( -3.210 3.650 1.341) 5.042 2.631 ( 3.228 0.038 3.135) 4.500 2.731 ( 1.535 -3.617 -0.103) 3.931 2.773 ( 3.692 2.999 3.269) 5.771 2.798 ( 1.540 1.554 -0.239) 2.201 2.877 ( -0.622 0.330 -3.069) 3.149 2.964 ( 0.676 -0.390 1.939) 2.090 2.995 ( -0.358 -0.748 1.643) 1.840 3.076 ( -1.503 -1.594 -0.916) 2.374 3.111 ( 0.853 -2.474 0.074) 2.618 3.158 ( 2.003 -0.020 -1.723) 2.642 3.190 ( 2.535 -1.471 0.206) 2.938 3.225 ( 1.775 -0.596 0.231) 1.886 3.262 ( -0.789 3.286 -0.661) 3.443 3.298 ( 1.701 0.166 -1.631) 2.362 3.323 ( 1.587 -0.859 0.641) 1.915 3.377 ( 1.431 0.116 -2.773) 3.123 3.421 ( -3.486 3.606 -0.231) 5.021 3.479 ( -0.460 -1.283 -1.878) 2.320 3.532 ( -0.500 1.693 -1.281) 2.181 3.567 ( -0.681 1.015 -0.026) 1.222 3.632 ( 1.731 -1.695 -0.711) 2.525 3.760 ( -0.366 -0.632 0.101) 0.738 3.831 ( -2.568 -1.501 -1.954) 3.559 3.935 ( -0.752 1.525 2.067) 2.676 4.047 ( 0.997 -1.053 -0.970) 1.744 4.173 ( -1.930 -0.190 1.337) 2.355 4.231 ( 0.172 1.050 1.049) 1.495 4.289 ( 1.242 -0.153 -0.446) 1.328 4.322 ( 1.616 -2.930 -1.599) 3.709 5.149 ( -0.258 -0.392 -1.766) 1.827 5.162 ( 0.280 -0.318 -1.560) 1.617 6.195 ( 0.067 1.245 -2.374) 2.681 6.309 ( 1.306 -1.324 -6.805) 7.055 7.737 ( -0.185 0.186 0.632) 0.684 7.751 ( -0.061 0.197 0.293) 0.358 7.950 ( -2.294 -0.108 2.391) 3.315 7.962 ( -2.440 0.328 2.016) 3.182 7.982 ( -0.458 -0.342 3.089) 3.141 8.018 ( 1.547 -1.073 3.418) 3.902 ======================= Grid point 75 (41/66) ======================= q-point: (-0.33 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( -15.266 -3.425 13.980) 20.982 1.084 ( -11.410 2.884 12.478) 17.153 1.428 ( 2.911 -9.540 -0.842) 10.009 1.462 ( -2.321 -4.474 3.838) 6.335 1.563 ( -4.563 8.197 0.604) 9.401 1.613 ( -5.067 7.808 7.372) 11.874 1.677 ( -2.179 2.668 -0.478) 3.478 1.756 ( 0.067 2.463 -1.744) 3.019 1.831 ( 2.065 -1.030 -3.912) 4.542 1.891 ( -2.312 3.669 -0.892) 4.427 1.958 ( -0.300 -2.106 0.524) 2.191 2.024 ( 1.063 0.548 -1.919) 2.261 2.078 ( -1.828 -0.357 -1.194) 2.212 2.103 ( 5.069 0.256 -1.406) 5.266 2.184 ( 3.184 -1.846 0.174) 3.685 2.230 ( 0.194 -0.063 -2.566) 2.575 2.274 ( -1.235 1.055 -0.317) 1.655 2.344 ( -0.493 0.171 -0.064) 0.526 2.406 ( 3.406 0.335 -0.217) 3.429 2.453 ( 1.465 2.061 1.223) 2.809 2.496 ( -1.121 2.544 0.640) 2.853 2.623 ( -1.474 -5.643 -1.865) 6.124 2.775 ( 0.926 -3.209 1.841) 3.813 2.785 ( -0.119 0.770 -1.651) 1.826 2.864 ( 3.770 -0.215 0.125) 3.778 2.877 ( 1.133 -2.380 -1.698) 3.135 2.984 ( -2.258 -4.815 0.435) 5.336 3.016 ( -0.353 2.442 0.504) 2.518 3.088 ( 1.801 1.292 1.719) 2.805 3.110 ( 0.811 -0.971 1.961) 2.334 3.165 ( 0.855 1.238 -0.816) 1.712 3.207 ( -0.257 -0.183 -1.726) 1.755 3.229 ( -0.138 0.701 -1.246) 1.436 3.254 ( -0.627 4.457 -0.030) 4.501 3.298 ( 0.023 1.005 -0.996) 1.415 3.355 ( -1.597 1.476 -2.894) 3.620 3.381 ( 2.220 0.326 -0.300) 2.264 3.417 ( 3.865 0.504 -0.367) 3.915 3.474 ( 0.809 -0.695 -1.445) 1.796 3.504 ( -0.790 0.950 -2.451) 2.745 3.567 ( 0.156 2.397 0.203) 2.410 3.638 ( 0.046 -3.955 -2.656) 4.765 3.772 ( 1.101 -0.924 1.154) 1.844 3.798 ( -0.903 -0.717 0.793) 1.400 3.946 ( 0.881 1.824 1.831) 2.731 4.069 ( 0.962 -0.584 -0.194) 1.142 4.144 ( -0.767 -0.821 0.094) 1.127 4.219 ( -1.396 1.534 0.534) 2.142 4.324 ( 1.144 -0.868 -0.322) 1.472 4.337 ( 1.388 -2.222 -1.611) 3.076 5.133 ( -0.476 -0.200 -0.875) 1.016 5.157 ( 0.062 0.176 -1.278) 1.291 6.183 ( 0.108 1.020 -2.212) 2.438 6.274 ( -1.060 -1.074 -6.112) 6.295 7.739 ( -0.030 0.162 0.758) 0.776 7.748 ( -0.286 0.258 0.174) 0.423 7.913 ( -2.299 0.588 2.347) 3.338 7.926 ( -2.365 0.485 2.741) 3.653 8.008 ( 0.689 -0.616 3.112) 3.246 8.080 ( 2.877 -2.412 3.211) 4.940 ======================= Grid point 76 (42/66) ======================= q-point: (-0.17 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -12.563 2.791 12.297) 17.799 1.016 ( -8.334 7.443 18.418) 21.543 1.420 ( -4.476 11.081 14.660) 18.914 1.466 ( -0.437 -1.239 3.982) 4.193 1.521 ( 3.148 -5.062 -0.386) 5.974 1.582 ( -1.358 2.250 5.226) 5.850 1.640 ( -0.438 -1.344 -2.437) 2.817 1.773 ( 1.688 4.245 -2.017) 4.993 1.842 ( -0.365 -2.177 -2.084) 3.036 1.893 ( 2.055 3.469 0.215) 4.038 1.931 ( -0.851 -2.806 -0.584) 2.990 2.003 ( -3.867 -1.074 -2.508) 4.732 2.081 ( 1.446 -0.282 1.451) 2.068 2.131 ( -3.519 -1.875 -2.475) 4.693 2.157 ( 0.703 0.105 -0.744) 1.029 2.223 ( 1.071 1.866 -6.627) 6.967 2.277 ( -0.456 -1.131 -2.017) 2.357 2.333 ( 0.113 -0.318 -1.437) 1.476 2.471 ( -0.435 3.545 4.267) 5.565 2.491 ( 4.845 -0.198 0.980) 4.947 2.513 ( 1.678 -0.979 -0.153) 1.948 2.602 ( 0.911 -5.851 -3.342) 6.799 2.776 ( -1.674 -2.812 1.597) 3.641 2.794 ( 1.178 0.377 -1.822) 2.202 2.857 ( -1.276 -1.983 -0.815) 2.495 2.906 ( -2.858 -1.476 -1.828) 3.700 2.941 ( 1.390 -2.340 0.828) 2.844 2.983 ( -1.476 0.037 -1.886) 2.395 3.086 ( -0.505 -0.168 1.734) 1.814 3.130 ( -1.364 0.263 2.629) 2.974 3.186 ( -0.108 -1.288 -1.675) 2.116 3.206 ( 1.265 -0.091 -0.684) 1.441 3.228 ( -0.674 2.070 -3.669) 4.266 3.257 ( 1.520 2.461 -0.215) 2.901 3.299 ( -0.560 1.139 -3.132) 3.379 3.305 ( 0.906 2.742 0.116) 2.891 3.432 ( -0.495 0.041 -1.306) 1.397 3.452 ( 1.776 1.102 1.740) 2.720 3.481 ( 1.624 -0.335 0.309) 1.687 3.522 ( 1.771 1.356 0.371) 2.261 3.567 ( 0.696 1.895 -1.144) 2.320 3.645 ( 3.294 -1.773 -2.265) 4.373 3.762 ( -3.109 -1.111 -0.975) 3.443 3.807 ( 1.474 -1.141 1.214) 2.225 3.987 ( 1.645 1.069 2.263) 2.995 4.070 ( -0.264 0.998 0.522) 1.156 4.149 ( 0.521 0.632 -1.355) 1.583 4.199 ( -0.103 0.519 -0.908) 1.051 4.317 ( -0.703 -1.880 -0.080) 2.009 4.359 ( 0.853 -0.413 -1.435) 1.719 5.125 ( 0.035 0.418 -0.373) 0.561 5.154 ( 0.090 0.702 -0.269) 0.757 6.179 ( 0.726 0.479 -2.231) 2.395 6.219 ( -1.155 -0.432 -3.936) 4.124 7.743 ( -0.117 0.268 0.659) 0.721 7.745 ( -0.107 0.201 0.615) 0.656 7.894 ( -1.023 0.866 2.470) 2.810 7.903 ( -1.515 0.915 2.511) 3.072 8.035 ( 0.018 -0.850 3.770) 3.865 8.148 ( 2.108 -4.305 1.583) 5.048 ======================= Grid point 77 (43/66) ======================= q-point: ( 0.00 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 7.427 16.187 6.595) 18.991 1.246 ( 0.335 11.321 15.311) 19.045 1.366 ( 5.604 -13.407 2.221) 14.700 1.424 ( 2.324 -5.785 9.009) 10.956 1.587 ( -0.916 3.084 -2.058) 3.819 1.652 ( -2.399 3.003 -2.709) 4.702 1.696 ( -6.409 -4.586 0.119) 7.881 1.717 ( -2.432 -4.538 -1.483) 5.358 1.845 ( 0.856 8.124 10.888) 13.612 1.919 ( -1.404 4.863 -2.424) 5.612 1.934 ( -3.058 4.498 5.502) 7.737 1.977 ( 1.185 -4.060 -1.696) 4.557 2.048 ( 0.196 1.704 -3.014) 3.468 2.099 ( 1.410 0.193 -0.955) 1.714 2.130 ( 0.433 -1.289 -3.094) 3.379 2.212 ( 0.786 -4.203 0.588) 4.316 2.308 ( -0.487 -0.491 -1.910) 2.031 2.330 ( 0.354 0.996 0.279) 1.094 2.403 ( -3.000 -0.426 0.982) 3.185 2.464 ( 2.165 -0.839 -4.241) 4.835 2.551 ( 0.139 -4.141 2.876) 5.044 2.572 ( 4.262 -3.775 -0.209) 5.697 2.679 ( -1.292 2.264 0.652) 2.687 2.759 ( -0.433 -4.887 2.849) 5.674 2.797 ( -1.932 2.347 -0.071) 3.041 2.847 ( -1.672 -1.087 -2.173) 2.950 2.971 ( 2.119 1.926 2.560) 3.841 3.009 ( 1.271 -0.792 0.771) 1.684 3.078 ( -0.457 1.574 -2.660) 3.125 3.120 ( -0.394 -0.967 -0.176) 1.059 3.144 ( 0.360 -0.189 -2.502) 2.535 3.174 ( 0.220 -1.884 -1.641) 2.508 3.249 ( -0.733 2.489 -4.137) 4.884 3.270 ( -2.328 2.952 -2.722) 4.641 3.289 ( -1.765 -0.494 -2.463) 3.071 3.333 ( -1.629 -1.708 -2.081) 3.147 3.460 ( 1.199 3.507 -0.677) 3.768 3.492 ( 0.392 0.573 0.252) 0.739 3.518 ( 0.551 -1.009 1.070) 1.570 3.536 ( 0.594 -0.548 0.580) 0.995 3.578 ( -1.407 0.145 -1.217) 1.866 3.608 ( 0.349 -3.160 -1.812) 3.660 3.782 ( 2.762 1.393 1.643) 3.502 3.812 ( 1.369 -1.308 1.313) 2.304 4.038 ( -0.088 1.843 -0.106) 1.848 4.080 ( 0.153 -1.720 -1.428) 2.241 4.190 ( 0.135 2.777 0.135) 2.784 4.228 ( 0.920 0.668 -1.181) 1.640 4.280 ( -0.300 0.136 -0.523) 0.618 4.322 ( -0.367 -2.246 -1.572) 2.766 5.147 ( 0.276 0.841 -0.059) 0.887 5.160 ( 0.031 -0.282 -0.120) 0.308 6.192 ( 1.415 0.353 -2.581) 2.965 6.200 ( 1.684 -0.389 -2.873) 3.353 7.747 ( -0.360 0.193 0.939) 1.024 7.749 ( -0.179 -0.033 0.902) 0.921 7.923 ( -0.302 1.048 2.573) 2.794 7.927 ( 0.158 0.934 2.166) 2.364 8.030 ( -1.138 0.108 3.364) 3.552 8.070 ( -1.180 -3.479 2.243) 4.304 ======================= Grid point 78 (44/66) ======================= q-point: ( 0.17 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 8.034 11.823 4.931) 15.121 1.364 ( 5.683 14.290 9.442) 18.045 1.448 ( 3.479 -3.009 0.079) 4.600 1.513 ( 0.274 -3.819 -1.139) 3.995 1.516 ( -7.104 1.387 3.403) 7.998 1.574 ( -4.570 -2.876 -0.597) 5.433 1.605 ( -0.563 -4.869 -3.103) 5.800 1.709 ( 2.241 -10.079 3.656) 10.953 1.866 ( -0.677 4.346 -1.819) 4.760 1.883 ( -3.473 0.557 2.122) 4.108 1.936 ( -0.338 0.677 4.178) 4.246 1.987 ( 0.875 -1.669 -1.525) 2.424 2.057 ( 1.999 4.183 -0.107) 4.637 2.126 ( 2.283 -1.785 -2.238) 3.662 2.165 ( 4.006 3.296 3.913) 6.498 2.258 ( -0.188 2.092 -0.103) 2.103 2.272 ( -0.920 -3.776 -1.276) 4.090 2.313 ( -1.409 -2.583 -2.324) 3.749 2.384 ( 0.890 1.292 1.361) 2.077 2.441 ( -1.594 -3.034 -0.482) 3.461 2.578 ( 3.287 2.012 -0.357) 3.871 2.648 ( 0.493 -2.439 2.480) 3.513 2.689 ( 0.182 3.504 3.330) 4.837 2.764 ( -0.017 0.749 3.437) 3.518 2.803 ( 0.972 -5.095 4.267) 6.717 2.831 ( 1.208 -1.440 -0.275) 1.899 2.994 ( -0.013 1.188 1.721) 2.091 3.017 ( -0.848 -0.991 -0.023) 1.305 3.050 ( -2.123 2.276 -1.799) 3.595 3.097 ( -2.013 -0.847 -1.835) 2.853 3.135 ( 1.117 2.427 -3.470) 4.380 3.161 ( -1.205 1.647 -5.011) 5.411 3.188 ( -1.784 0.819 -1.472) 2.454 3.248 ( -1.259 -3.585 -2.483) 4.539 3.261 ( 1.877 0.875 -0.600) 2.156 3.295 ( -0.300 -1.993 -1.514) 2.521 3.442 ( -1.559 1.494 -3.729) 4.309 3.479 ( -1.990 -1.543 -4.267) 4.955 3.522 ( 1.567 1.377 1.101) 2.358 3.546 ( 1.307 -0.743 1.378) 2.040 3.577 ( 0.262 1.979 0.690) 2.112 3.616 ( 0.643 -1.528 -0.265) 1.679 3.811 ( -0.638 0.446 0.369) 0.862 3.841 ( 0.821 -2.210 -0.455) 2.401 4.022 ( -1.566 2.139 0.375) 2.677 4.067 ( -0.853 -1.950 -1.216) 2.451 4.180 ( -0.670 2.931 0.389) 3.032 4.235 ( 0.072 -1.451 -0.379) 1.501 4.267 ( -0.607 1.393 -0.601) 1.634 4.308 ( -0.409 -1.689 -1.076) 2.044 5.151 ( 0.341 0.385 -0.381) 0.640 5.158 ( 0.080 -0.248 -0.704) 0.750 6.212 ( 2.030 0.837 -2.934) 3.665 6.232 ( 3.140 -1.005 -3.750) 4.994 7.746 ( -0.284 0.338 0.941) 1.040 7.750 ( -0.205 -0.071 0.886) 0.912 7.933 ( 0.026 1.034 2.199) 2.430 7.946 ( 0.391 0.197 2.177) 2.221 8.017 ( -2.023 0.099 3.251) 3.830 8.047 ( -2.367 -2.311 2.400) 4.087 ======================= Grid point 79 (45/66) ======================= q-point: ( 0.33 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -5.073 3.641 1.053) 6.333 1.377 ( -4.143 4.456 5.636) 8.294 1.387 ( -8.626 -4.030 1.464) 9.633 1.521 ( -3.466 -6.129 -1.812) 7.271 1.540 ( 4.176 0.674 -0.872) 4.319 1.567 ( 7.220 6.233 3.580) 10.188 1.615 ( 6.238 2.379 -4.105) 7.837 1.780 ( -2.299 0.796 4.578) 5.184 1.815 ( 0.412 -4.822 3.213) 5.809 1.876 ( 0.572 -1.811 1.933) 2.710 1.951 ( -0.361 0.143 1.087) 1.155 1.993 ( 2.586 -1.351 -3.370) 4.458 2.089 ( 1.522 3.245 -3.467) 4.987 2.163 ( 0.899 -2.526 -2.054) 3.378 2.191 ( -1.563 0.384 -5.527) 5.756 2.220 ( -0.074 -2.061 -1.184) 2.378 2.279 ( 3.655 1.850 0.612) 4.142 2.310 ( 2.485 -1.533 -2.135) 3.617 2.418 ( -0.243 3.335 5.434) 6.380 2.496 ( 3.064 -2.710 3.893) 5.647 2.566 ( -5.860 4.437 2.704) 7.832 2.642 ( -0.477 -0.826 0.656) 1.157 2.720 ( 0.492 5.391 2.635) 6.021 2.788 ( -1.133 1.969 3.222) 3.942 2.844 ( -0.603 -0.983 6.075) 6.183 2.880 ( 3.768 -6.286 4.605) 8.656 2.962 ( -2.612 1.804 -3.065) 4.413 2.973 ( -4.795 -1.456 -0.458) 5.032 3.014 ( 0.175 0.583 2.500) 2.573 3.066 ( 1.136 -1.912 -1.937) 2.949 3.114 ( -0.008 3.678 -2.463) 4.426 3.165 ( 2.468 -0.244 -3.810) 4.546 3.175 ( 1.942 0.339 -1.750) 2.636 3.218 ( 0.315 -3.605 -1.872) 4.074 3.295 ( 1.229 0.435 0.342) 1.348 3.308 ( 1.135 -0.838 -0.061) 1.412 3.399 ( 0.319 1.884 -4.628) 5.007 3.442 ( 0.865 -2.273 -4.354) 4.988 3.540 ( -1.369 1.666 1.314) 2.525 3.559 ( -0.999 0.104 1.060) 1.460 3.592 ( 1.606 1.824 -0.761) 2.547 3.625 ( 0.521 -0.496 -1.609) 1.762 3.780 ( -1.844 0.705 -1.010) 2.217 3.825 ( -1.451 -3.327 -2.085) 4.186 3.991 ( -1.599 2.389 0.682) 2.954 4.035 ( -1.530 -1.414 -0.764) 2.219 4.187 ( 0.906 1.219 0.715) 1.679 4.225 ( -0.925 -1.988 0.386) 2.226 4.262 ( 0.444 1.259 -0.053) 1.336 4.290 ( -1.141 -1.233 -0.025) 1.681 5.154 ( 0.104 -0.077 -1.094) 1.102 5.155 ( 0.253 -0.213 -1.169) 1.215 6.230 ( 1.487 1.609 -3.293) 3.955 6.266 ( 2.579 -1.736 -4.679) 5.618 7.745 ( -0.300 0.403 0.826) 0.966 7.751 ( -0.187 -0.092 0.760) 0.788 7.948 ( 0.291 0.600 2.089) 2.192 7.964 ( 0.253 -0.766 2.342) 2.477 7.992 ( -2.182 0.456 2.775) 3.559 8.010 ( -2.735 -1.047 2.453) 3.820 ======================= Grid point 80 (46/66) ======================= q-point: (-0.50 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( -10.954 1.516 8.044) 13.675 1.240 ( -7.601 -5.465 3.441) 9.974 1.316 ( -5.812 2.234 2.052) 6.556 1.409 ( -6.568 -5.859 1.782) 8.980 1.640 ( 6.171 1.201 -3.396) 7.145 1.674 ( 4.920 -0.904 -3.813) 6.290 1.702 ( 2.825 7.960 3.312) 9.073 1.800 ( 1.496 3.077 2.282) 4.112 1.832 ( -0.875 -2.283 0.621) 2.523 1.900 ( 2.324 0.675 0.644) 2.504 1.957 ( -0.924 -3.571 1.905) 4.152 2.020 ( 0.080 -2.416 -1.881) 3.063 2.097 ( 2.849 1.191 -2.904) 4.239 2.107 ( 0.045 0.399 -5.862) 5.875 2.218 ( 1.383 2.044 -2.473) 3.494 2.254 ( 2.785 -1.788 1.263) 3.542 2.325 ( 0.664 1.864 -1.229) 2.329 2.351 ( 1.287 -0.313 0.667) 1.483 2.394 ( -5.491 7.215 5.095) 10.401 2.449 ( -3.110 3.813 -0.039) 4.921 2.521 ( -1.674 -4.398 0.820) 4.776 2.599 ( -5.126 -8.092 0.789) 9.612 2.722 ( 0.873 6.467 1.642) 6.729 2.808 ( 0.633 0.208 1.175) 1.350 2.856 ( -3.048 1.262 -0.284) 3.312 2.867 ( -2.904 -1.378 -1.026) 3.374 2.918 ( 0.174 -0.445 6.247) 6.266 3.002 ( 2.522 -4.962 5.347) 7.719 3.042 ( 1.936 2.710 1.376) 3.603 3.092 ( 0.887 -0.193 -0.502) 1.037 3.139 ( 4.058 0.752 -1.767) 4.489 3.184 ( 1.896 -1.006 -3.758) 4.327 3.216 ( 2.775 1.254 0.086) 3.047 3.274 ( 4.743 -2.556 -0.075) 5.388 3.313 ( 1.089 0.572 -1.242) 1.748 3.324 ( 1.446 0.377 0.397) 1.547 3.398 ( 0.766 2.104 -3.840) 4.445 3.441 ( 0.027 -1.931 -3.746) 4.215 3.492 ( -2.462 2.883 -1.419) 4.048 3.539 ( -0.735 -1.370 -1.156) 1.937 3.596 ( -1.117 1.526 -1.544) 2.441 3.613 ( -0.233 -0.160 -1.815) 1.837 3.754 ( -0.423 0.491 0.084) 0.654 3.787 ( -1.126 -2.396 -0.827) 2.774 3.977 ( 0.011 2.209 0.329) 2.233 4.018 ( 0.494 -1.686 -0.775) 1.920 4.184 ( -1.622 1.601 1.053) 2.511 4.238 ( 1.802 -2.559 0.033) 3.130 4.265 ( -1.155 0.079 0.853) 1.438 4.281 ( 1.056 -0.700 0.516) 1.368 5.145 ( -0.152 0.133 -1.295) 1.311 5.153 ( 0.187 -0.512 -1.291) 1.402 6.230 ( 0.374 1.979 -3.335) 3.896 6.273 ( 0.819 -2.026 -4.976) 5.435 7.744 ( -0.262 0.419 0.778) 0.922 7.751 ( -0.210 -0.212 0.600) 0.670 7.954 ( -1.743 0.540 2.384) 3.002 7.967 ( -2.382 -0.328 2.227) 3.278 7.975 ( 0.051 0.294 2.553) 2.570 7.993 ( 0.572 -1.184 2.611) 2.923 ======================= Grid point 81 (47/66) ======================= q-point: (-0.33 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -9.306 5.387 9.255) 14.187 1.154 ( -4.850 -1.083 10.561) 11.672 1.228 ( -3.673 -3.754 4.265) 6.766 1.329 ( -3.837 -6.947 7.944) 11.229 1.697 ( -0.134 4.314 -1.374) 4.529 1.748 ( 1.725 2.199 -2.178) 3.543 1.763 ( 4.227 1.130 -3.936) 5.885 1.787 ( -0.393 1.662 2.015) 2.641 1.820 ( -2.283 3.616 1.763) 4.625 1.921 ( -0.723 0.280 -1.651) 1.824 1.974 ( -0.234 -0.632 -2.771) 2.852 1.980 ( 0.346 -3.943 2.685) 4.783 2.095 ( 0.990 0.635 -5.222) 5.353 2.127 ( -0.620 -0.230 -3.161) 3.229 2.181 ( -3.107 6.857 0.572) 7.550 2.258 ( -0.848 -0.613 -0.455) 1.141 2.294 ( -2.775 2.885 0.148) 4.005 2.352 ( 2.340 2.102 -0.798) 3.245 2.406 ( 2.228 -1.012 2.922) 3.811 2.472 ( 1.083 -0.721 -1.043) 1.667 2.491 ( -3.932 -5.736 5.552) 8.899 2.504 ( -0.697 -4.420 -1.948) 4.880 2.742 ( -1.512 3.130 2.077) 4.049 2.797 ( 0.191 0.435 -0.241) 0.533 2.822 ( -1.012 -2.454 0.358) 2.678 2.835 ( 1.528 -2.867 -0.469) 3.283 2.943 ( -1.096 1.375 0.285) 1.781 3.006 ( -2.208 -3.509 -1.033) 4.272 3.097 ( 1.733 1.993 1.954) 3.286 3.129 ( 1.178 -0.169 2.570) 2.833 3.188 ( 0.595 -0.593 -1.560) 1.771 3.191 ( 1.026 -0.005 -2.377) 2.589 3.289 ( 3.794 4.966 -0.209) 6.253 3.320 ( -0.355 1.673 -0.597) 1.811 3.327 ( 1.339 1.905 -0.719) 2.437 3.375 ( 1.241 0.242 -0.749) 1.469 3.383 ( -0.550 -0.218 -1.488) 1.601 3.412 ( 2.696 -3.136 -2.579) 4.874 3.463 ( 0.092 1.500 -3.126) 3.468 3.527 ( 1.766 -3.313 -3.983) 5.473 3.570 ( -1.012 1.745 0.069) 2.019 3.598 ( 0.100 0.150 -0.838) 0.857 3.756 ( 0.125 -0.180 0.864) 0.892 3.772 ( -0.640 -1.429 0.202) 1.579 3.994 ( 1.383 2.505 0.271) 2.874 4.043 ( 2.162 -1.980 -0.768) 3.031 4.163 ( -0.626 2.860 0.408) 2.956 4.237 ( -0.890 -2.415 -0.486) 2.619 4.277 ( 0.756 0.265 0.914) 1.215 4.310 ( 1.487 -1.521 0.281) 2.145 5.138 ( 0.026 0.576 -0.619) 0.846 5.152 ( 0.345 -0.595 -0.790) 1.048 6.211 ( -0.333 1.576 -3.070) 3.467 6.245 ( -0.801 -1.601 -4.461) 4.806 7.744 ( -0.130 0.339 0.850) 0.924 7.750 ( -0.236 -0.126 0.594) 0.652 7.929 ( -1.829 0.797 2.354) 3.086 7.937 ( -1.856 0.264 2.309) 2.974 7.999 ( 0.578 0.216 2.893) 2.958 8.027 ( 1.237 -2.273 2.784) 3.801 ======================= Grid point 82 (48/66) ======================= q-point: (-0.17 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( -1.814 13.185 7.674) 15.363 1.171 ( -2.210 6.709 18.171) 19.496 1.247 ( 3.417 -13.104 3.296) 13.937 1.348 ( -0.517 -8.156 12.573) 14.996 1.638 ( -2.965 6.507 -3.016) 7.761 1.710 ( -2.445 5.858 -2.821) 6.946 1.753 ( -1.824 -1.479 1.222) 2.647 1.789 ( -2.396 3.204 4.113) 5.737 1.845 ( -5.822 0.056 1.768) 6.084 1.882 ( 5.364 2.866 -0.756) 6.128 1.955 ( 0.789 1.422 -1.313) 2.090 1.999 ( -1.973 -1.778 -1.139) 2.890 2.076 ( -0.410 0.331 -4.911) 4.939 2.089 ( 0.471 0.958 -1.685) 1.995 2.143 ( -1.415 0.846 -0.266) 1.670 2.238 ( -1.258 -1.979 -1.622) 2.851 2.275 ( 2.020 1.180 -2.663) 3.545 2.370 ( -2.537 1.981 1.468) 3.538 2.412 ( 0.876 -7.275 -0.531) 7.347 2.464 ( 0.828 -2.612 -3.338) 4.319 2.511 ( 1.714 -0.934 1.510) 2.468 2.517 ( 0.493 -1.411 3.902) 4.179 2.713 ( -2.336 0.941 2.660) 3.663 2.780 ( -2.372 -4.086 0.717) 4.779 2.830 ( 1.100 2.757 -1.999) 3.578 2.889 ( 0.391 -2.195 -3.103) 3.821 2.909 ( 0.771 1.297 0.711) 1.668 2.965 ( 0.739 -2.966 0.601) 3.115 3.111 ( -1.418 1.674 0.456) 2.241 3.132 ( -1.235 -0.294 1.777) 2.184 3.166 ( -0.787 0.093 -3.385) 3.477 3.183 ( -0.065 -1.257 -2.083) 2.434 3.277 ( -0.454 2.586 -4.048) 4.825 3.314 ( -0.105 -0.376 -4.627) 4.644 3.330 ( -0.765 3.925 0.871) 4.092 3.373 ( -1.648 1.240 -2.424) 3.183 3.441 ( 2.080 1.617 -1.715) 3.144 3.452 ( 4.038 -0.130 3.084) 5.082 3.468 ( 1.502 -0.309 1.990) 2.512 3.527 ( -0.591 -2.858 0.246) 2.929 3.597 ( 0.030 -0.025 -1.274) 1.275 3.601 ( 3.372 -0.555 -3.250) 4.716 3.750 ( -0.658 0.666 0.535) 1.079 3.779 ( 1.084 -1.578 1.250) 2.287 4.025 ( 1.381 2.458 0.127) 2.822 4.074 ( 1.279 -1.628 -0.997) 2.298 4.171 ( 1.253 2.564 -0.189) 2.861 4.223 ( 0.006 -0.591 -0.854) 1.038 4.285 ( -0.089 0.512 0.120) 0.533 4.330 ( 0.536 -2.257 -0.890) 2.484 5.141 ( 0.354 0.933 -0.011) 0.998 5.157 ( 0.341 -0.443 -0.116) 0.571 6.192 ( 0.147 0.717 -2.692) 2.789 6.207 ( -0.554 -0.693 -3.294) 3.411 7.747 ( -0.154 0.170 0.911) 0.939 7.749 ( -0.277 0.037 0.754) 0.804 7.917 ( -0.791 1.041 2.532) 2.849 7.923 ( -0.926 0.652 2.326) 2.587 8.023 ( -0.044 0.238 3.213) 3.222 8.062 ( 0.592 -3.418 2.484) 4.267 ======================= Grid point 95 (49/66) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -1.528 0.000 10.888) 10.995 0.994 ( -3.002 0.000 9.040) 9.525 1.309 ( 1.108 0.000 -6.882) 6.970 1.331 ( 3.370 0.000 -7.018) 7.786 1.603 ( -0.943 0.000 2.324) 2.508 1.677 ( 1.025 0.000 -5.120) 5.221 1.809 ( 0.237 0.000 2.357) 2.369 1.858 ( -1.793 0.000 2.464) 3.047 1.883 ( -2.701 0.000 -0.425) 2.734 1.893 ( 1.447 0.000 -3.549) 3.832 1.982 ( 1.252 0.000 -0.738) 1.454 2.065 ( 0.465 0.000 -4.588) 4.611 2.090 ( -5.411 0.000 2.270) 5.868 2.111 ( 1.069 0.000 14.897) 14.935 2.119 ( 4.225 0.000 -1.109) 4.369 2.190 ( 2.028 0.000 2.467) 3.193 2.242 ( 2.823 0.000 12.503) 12.818 2.360 ( 2.268 0.000 2.962) 3.731 2.401 ( -5.871 0.000 -3.572) 6.872 2.607 ( -0.594 0.000 -9.075) 9.095 2.611 ( -0.662 0.000 -0.309) 0.730 2.623 ( 2.063 0.000 0.216) 2.074 2.681 ( 0.749 0.000 0.433) 0.865 2.728 ( 0.620 0.000 -1.925) 2.023 2.790 ( -1.573 0.000 -1.906) 2.471 2.810 ( -0.616 0.000 -2.982) 3.045 2.968 ( 0.935 0.000 -0.957) 1.338 2.980 ( -1.821 0.000 -3.006) 3.514 3.027 ( 0.267 0.000 0.094) 0.283 3.054 ( -1.092 0.000 -2.028) 2.303 3.165 ( -1.438 0.000 1.960) 2.431 3.180 ( -1.478 0.000 0.151) 1.486 3.218 ( 0.687 0.000 3.213) 3.285 3.280 ( 3.051 0.000 0.477) 3.088 3.304 ( -0.684 0.000 -1.344) 1.508 3.373 ( 0.003 0.000 -3.864) 3.864 3.453 ( -3.850 0.000 0.848) 3.943 3.461 ( 2.771 0.000 3.203) 4.235 3.486 ( 2.893 0.000 1.202) 3.133 3.517 ( -0.806 0.000 0.382) 0.892 3.532 ( 0.261 0.000 -1.299) 1.326 3.587 ( -1.275 0.000 -5.810) 5.948 3.805 ( 4.258 0.000 2.587) 4.982 3.844 ( -0.784 0.000 -0.989) 1.262 4.058 ( -0.890 0.000 2.821) 2.958 4.068 ( -1.312 0.000 1.140) 1.739 4.105 ( 0.098 0.000 0.184) 0.208 4.149 ( 0.722 0.000 -3.409) 3.485 4.326 ( -0.426 0.000 0.257) 0.498 4.336 ( 0.109 0.000 -0.770) 0.778 5.123 ( 0.678 0.000 0.693) 0.970 5.141 ( -0.158 0.000 -0.947) 0.961 6.151 ( 0.419 0.000 -0.819) 0.920 6.159 ( 0.921 0.000 -1.654) 1.893 7.752 ( 0.106 0.000 0.515) 0.525 7.756 ( -0.227 0.000 0.149) 0.271 7.921 ( -0.855 0.000 1.459) 1.690 7.929 ( 0.794 0.000 0.777) 1.111 8.133 ( -0.339 0.000 3.104) 3.123 8.180 ( -0.964 0.000 -1.838) 2.075 ======================= Grid point 96 (50/66) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 5.279 0.000 8.018) 9.600 1.108 ( 10.304 0.000 7.487) 12.737 1.361 ( 7.787 0.000 -6.170) 9.935 1.397 ( 7.579 0.000 -7.338) 10.549 1.578 ( -2.934 0.000 2.966) 4.172 1.642 ( -1.479 0.000 -3.149) 3.479 1.769 ( -5.350 0.000 -3.066) 6.167 1.777 ( -5.247 0.000 3.745) 6.446 1.829 ( -2.976 0.000 2.211) 3.707 1.916 ( -0.287 0.000 1.621) 1.646 1.990 ( -3.235 0.000 -2.596) 4.148 2.006 ( 0.840 0.000 0.275) 0.884 2.048 ( -0.314 0.000 -1.453) 1.486 2.197 ( 3.533 0.000 0.240) 3.541 2.199 ( 2.356 0.000 3.689) 4.377 2.244 ( 2.890 0.000 -2.760) 3.996 2.304 ( -1.782 0.000 -1.275) 2.191 2.406 ( 0.009 0.000 12.320) 12.320 2.460 ( 7.566 0.000 10.730) 13.130 2.497 ( -1.982 0.000 -14.548) 14.682 2.575 ( -3.521 0.000 -2.445) 4.286 2.622 ( -2.498 0.000 -2.684) 3.667 2.684 ( -2.264 0.000 0.729) 2.379 2.695 ( -1.762 0.000 -3.038) 3.512 2.732 ( -4.620 0.000 1.147) 4.760 2.741 ( -0.456 0.000 0.380) 0.594 2.996 ( 3.548 0.000 0.066) 3.549 3.013 ( 2.724 0.000 -0.674) 2.806 3.055 ( 1.787 0.000 1.722) 2.482 3.062 ( 2.463 0.000 -0.783) 2.584 3.150 ( -1.827 0.000 2.471) 3.073 3.153 ( -1.158 0.000 2.785) 3.016 3.230 ( -2.044 0.000 0.490) 2.102 3.246 ( -1.284 0.000 -3.822) 4.032 3.323 ( -0.427 0.000 -3.760) 3.784 3.346 ( 0.620 0.000 1.907) 2.006 3.389 ( -3.474 0.000 0.294) 3.486 3.493 ( -1.456 0.000 1.781) 2.301 3.511 ( 0.739 0.000 2.060) 2.189 3.518 ( -0.674 0.000 -4.111) 4.166 3.554 ( 0.744 0.000 -1.278) 1.479 3.558 ( 2.850 0.000 0.811) 2.963 3.804 ( -1.769 0.000 -3.092) 3.562 3.872 ( 1.712 0.000 -1.926) 2.577 4.045 ( -2.295 0.000 3.871) 4.500 4.049 ( -1.017 0.000 0.490) 1.129 4.130 ( 2.378 0.000 0.427) 2.416 4.153 ( 1.340 0.000 -2.272) 2.637 4.315 ( -0.881 0.000 0.382) 0.960 4.327 ( -0.695 0.000 -0.090) 0.701 5.132 ( -0.053 0.000 -1.553) 1.554 5.140 ( 0.671 0.000 0.284) 0.729 6.157 ( 0.652 0.000 -0.974) 1.172 6.178 ( 2.139 0.000 -2.833) 3.550 7.749 ( -0.461 0.000 0.038) 0.463 7.753 ( -0.223 0.000 0.456) 0.507 7.928 ( 0.869 0.000 0.776) 1.165 7.960 ( 1.918 0.000 0.415) 1.962 8.124 ( -2.355 0.000 3.468) 4.192 8.132 ( -3.050 0.000 -0.374) 3.073 ======================= Grid point 97 (51/66) ======================= q-point: ( 0.33 0.00 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 7.559 0.000 6.230) 9.795 1.334 ( 6.052 0.000 6.226) 8.682 1.499 ( 6.639 0.000 -2.482) 7.088 1.523 ( 7.146 0.000 -5.550) 9.048 1.555 ( 2.146 0.000 -1.248) 2.482 1.616 ( -0.008 0.000 -0.039) 0.040 1.666 ( -1.782 0.000 -4.971) 5.281 1.674 ( -5.497 0.000 1.648) 5.739 1.818 ( 0.079 0.000 8.008) 8.008 1.875 ( -5.239 0.000 4.424) 6.857 1.935 ( -1.051 0.000 -2.863) 3.050 2.005 ( 0.470 0.000 -3.307) 3.340 2.040 ( -0.690 0.000 0.880) 1.119 2.209 ( -0.792 0.000 -2.946) 3.051 2.231 ( -0.863 0.000 -1.883) 2.071 2.293 ( 3.275 0.000 -0.804) 3.372 2.327 ( -0.818 0.000 -3.577) 3.669 2.347 ( -6.149 0.000 1.146) 6.255 2.395 ( -5.645 0.000 5.550) 7.916 2.467 ( -7.319 0.000 -1.931) 7.569 2.500 ( 4.227 0.000 -14.319) 14.930 2.617 ( -5.627 0.000 3.514) 6.634 2.672 ( 5.010 0.000 7.657) 9.151 2.686 ( 2.178 0.000 1.842) 2.853 2.749 ( 3.419 0.000 3.503) 4.894 2.771 ( 2.196 0.000 -0.328) 2.221 3.019 ( -2.060 0.000 -0.778) 2.202 3.071 ( 3.431 0.000 0.522) 3.471 3.094 ( 0.335 0.000 3.478) 3.494 3.095 ( 1.349 0.000 -0.731) 1.535 3.140 ( -0.822 0.000 -0.922) 1.235 3.147 ( 0.585 0.000 1.624) 1.726 3.215 ( 1.444 0.000 -0.132) 1.450 3.220 ( 0.252 0.000 -1.306) 1.330 3.306 ( -1.442 0.000 -3.002) 3.330 3.332 ( -0.633 0.000 0.759) 0.989 3.345 ( -1.014 0.000 1.067) 1.472 3.462 ( -2.348 0.000 0.871) 2.504 3.496 ( -0.233 0.000 -1.885) 1.899 3.515 ( -2.983 0.000 -0.880) 3.110 3.570 ( -0.318 0.000 0.157) 0.355 3.579 ( 2.737 0.000 -1.958) 3.365 3.781 ( 0.502 0.000 0.499) 0.708 3.856 ( -1.303 0.000 -2.492) 2.812 4.015 ( -2.825 0.000 3.666) 4.628 4.034 ( -0.347 0.000 -1.071) 1.126 4.179 ( 2.436 0.000 -1.297) 2.760 4.185 ( 2.174 0.000 0.771) 2.307 4.303 ( -0.075 0.000 -0.417) 0.423 4.310 ( -1.311 0.000 0.772) 1.521 5.125 ( 0.246 0.000 -1.309) 1.332 5.147 ( 0.052 0.000 -0.610) 0.612 6.162 ( 0.267 0.000 -0.369) 0.455 6.201 ( 2.020 0.000 -4.009) 4.489 7.743 ( -0.151 0.000 0.159) 0.219 7.752 ( -0.099 0.000 0.183) 0.208 7.956 ( 1.597 0.000 0.347) 1.634 7.998 ( 1.512 0.000 0.061) 1.513 8.072 ( -2.845 0.000 0.869) 2.974 8.086 ( -3.313 0.000 3.268) 4.654 ======================= Grid point 98 (52/66) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( -3.009 0.000 10.902) 11.309 1.403 ( 5.888 0.000 2.483) 6.391 1.483 ( -6.225 0.000 -0.464) 6.242 1.506 ( -7.213 0.000 5.597) 9.130 1.600 ( -1.061 0.000 4.192) 4.324 1.608 ( 0.200 0.000 -4.172) 4.177 1.656 ( 2.189 0.000 -8.965) 9.229 1.697 ( 6.252 0.000 -4.704) 7.824 1.834 ( -0.734 0.000 1.817) 1.960 1.901 ( 0.361 0.000 0.627) 0.723 1.963 ( 3.895 0.000 6.032) 7.181 2.013 ( -2.440 0.000 1.534) 2.882 2.033 ( 4.479 0.000 -0.731) 4.538 2.111 ( -7.886 0.000 -5.139) 9.413 2.112 ( -4.537 0.000 3.396) 5.667 2.188 ( -1.213 0.000 -2.780) 3.033 2.331 ( 0.990 0.000 1.072) 1.459 2.335 ( -1.496 0.000 0.830) 1.711 2.382 ( -2.792 0.000 -0.704) 2.880 2.392 ( 3.853 0.000 -1.770) 4.240 2.509 ( -6.904 0.000 2.232) 7.256 2.603 ( 10.554 0.000 -8.029) 13.261 2.743 ( 0.641 0.000 1.546) 1.674 2.757 ( 3.443 0.000 -0.040) 3.443 2.788 ( -1.866 0.000 -0.162) 1.873 2.797 ( 1.235 0.000 -1.943) 2.303 3.041 ( 3.825 0.000 4.832) 6.163 3.077 ( -2.162 0.000 3.040) 3.731 3.112 ( 0.179 0.000 0.608) 0.634 3.121 ( -0.613 0.000 -2.255) 2.337 3.147 ( -1.391 0.000 0.762) 1.586 3.148 ( 2.997 0.000 1.142) 3.207 3.213 ( -1.063 0.000 -1.904) 2.181 3.217 ( -0.338 0.000 -1.462) 1.501 3.325 ( 4.398 0.000 0.090) 4.399 3.327 ( -2.300 0.000 -0.702) 2.405 3.355 ( 1.874 0.000 0.315) 1.901 3.373 ( -5.351 0.000 -0.463) 5.371 3.460 ( 0.244 0.000 -1.339) 1.361 3.473 ( -0.703 0.000 -1.975) 2.096 3.572 ( -1.098 0.000 1.769) 2.082 3.620 ( 1.970 0.000 -2.882) 3.491 3.797 ( 0.014 0.000 2.105) 2.105 3.826 ( -0.527 0.000 -0.661) 0.845 3.986 ( -1.891 0.000 3.219) 3.733 4.035 ( 1.492 0.000 -1.800) 2.338 4.197 ( -1.362 0.000 1.130) 1.770 4.218 ( 1.396 0.000 -0.779) 1.599 4.289 ( -0.822 0.000 0.810) 1.154 4.316 ( 1.724 0.000 -1.778) 2.477 5.128 ( 0.519 0.000 -0.436) 0.677 5.136 ( -0.511 0.000 -1.159) 1.267 6.162 ( -0.303 0.000 0.406) 0.506 6.206 ( 0.806 0.000 -4.166) 4.244 7.744 ( 0.099 0.000 0.383) 0.396 7.749 ( -0.217 0.000 -0.089) 0.234 7.986 ( -2.526 0.000 0.904) 2.682 7.987 ( 0.757 0.000 0.866) 1.151 8.047 ( -1.799 0.000 2.587) 3.150 8.072 ( 2.257 0.000 0.297) 2.276 ======================= Grid point 99 (53/66) ======================= q-point: (-0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( -14.614 0.000 9.616) 17.494 1.320 ( -12.629 0.000 3.410) 13.081 1.380 ( -2.725 0.000 5.129) 5.808 1.512 ( 0.322 0.000 -3.211) 3.227 1.565 ( -1.398 0.000 -0.054) 1.399 1.573 ( -0.153 0.000 -2.729) 2.733 1.698 ( 5.388 0.000 -1.467) 5.584 1.717 ( 0.875 0.000 -2.980) 3.106 1.844 ( 1.055 0.000 4.159) 4.290 1.868 ( -4.998 0.000 11.732) 12.752 1.958 ( 1.564 0.000 -1.030) 1.873 1.996 ( -0.554 0.000 -8.000) 8.020 2.056 ( 1.618 0.000 3.934) 4.254 2.102 ( 1.785 0.000 -3.113) 3.589 2.157 ( -1.995 0.000 3.056) 3.649 2.254 ( 7.428 0.000 2.262) 7.765 2.296 ( -3.686 0.000 0.465) 3.716 2.329 ( -3.362 0.000 2.103) 3.966 2.397 ( 4.621 0.000 3.860) 6.021 2.409 ( -0.136 0.000 -2.560) 2.564 2.462 ( 4.339 0.000 -1.496) 4.590 2.730 ( -0.592 0.000 -1.947) 2.035 2.732 ( 4.090 0.000 -7.248) 8.323 2.746 ( -0.767 0.000 -3.653) 3.733 2.760 ( -0.622 0.000 0.368) 0.722 2.837 ( 1.788 0.000 -1.567) 2.378 3.052 ( -0.741 0.000 -1.312) 1.507 3.074 ( -3.276 0.000 0.271) 3.287 3.094 ( -0.872 0.000 -1.114) 1.414 3.107 ( 0.573 0.000 0.772) 0.961 3.166 ( 1.672 0.000 -1.620) 2.328 3.173 ( -0.433 0.000 -2.598) 2.634 3.196 ( 0.339 0.000 1.639) 1.674 3.202 ( -2.111 0.000 1.630) 2.667 3.259 ( 0.917 0.000 1.332) 1.617 3.356 ( 1.305 0.000 -1.253) 1.809 3.360 ( -0.187 0.000 -0.606) 0.635 3.426 ( 3.029 0.000 3.656) 4.747 3.469 ( -0.116 0.000 0.469) 0.483 3.494 ( 4.302 0.000 -0.458) 4.327 3.540 ( -2.445 0.000 1.573) 2.907 3.613 ( -0.490 0.000 -3.336) 3.372 3.806 ( -1.996 0.000 -1.170) 2.314 3.815 ( 0.896 0.000 1.957) 2.153 3.995 ( 1.224 0.000 3.102) 3.335 4.065 ( 2.170 0.000 -1.374) 2.568 4.160 ( -2.493 0.000 0.275) 2.508 4.198 ( -2.373 0.000 -0.400) 2.407 4.306 ( 1.840 0.000 -0.762) 1.992 4.332 ( 0.740 0.000 -1.431) 1.611 5.120 ( -0.541 0.000 -0.744) 0.919 5.138 ( 0.501 0.000 0.214) 0.545 6.157 ( -0.512 0.000 0.576) 0.771 6.188 ( -0.432 0.000 -3.107) 3.137 7.744 ( -0.168 0.000 -0.006) 0.168 7.749 ( 0.150 0.000 0.417) 0.443 7.946 ( -2.095 0.000 1.403) 2.521 7.975 ( -2.255 0.000 2.211) 3.157 8.064 ( 1.697 0.000 1.613) 2.341 8.130 ( 3.503 0.000 -0.914) 3.620 ======================= Grid point 100 (54/66) ======================= q-point: (-0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -14.350 0.000 8.573) 16.716 1.089 ( -11.836 0.000 10.423) 15.771 1.339 ( -0.770 0.000 -3.917) 3.992 1.389 ( -4.808 0.000 -7.267) 8.714 1.587 ( 1.270 0.000 2.020) 2.386 1.642 ( 4.852 0.000 -3.466) 5.963 1.758 ( 3.861 0.000 -1.493) 4.139 1.798 ( 4.513 0.000 1.109) 4.647 1.904 ( 1.447 0.000 2.283) 2.703 1.911 ( 0.686 0.000 10.760) 10.781 1.953 ( -2.438 0.000 12.741) 12.972 1.965 ( 1.835 0.000 -7.814) 8.026 2.084 ( 0.153 0.000 -3.248) 3.251 2.104 ( 1.343 0.000 -1.967) 2.382 2.156 ( -0.954 0.000 6.305) 6.376 2.197 ( -5.663 0.000 -0.242) 5.668 2.235 ( -4.734 0.000 3.313) 5.778 2.320 ( 0.920 0.000 0.482) 1.039 2.506 ( -0.776 0.000 -0.529) 0.939 2.523 ( 5.147 0.000 3.444) 6.193 2.531 ( 7.003 0.000 2.043) 7.295 2.657 ( -2.505 0.000 -3.729) 4.492 2.723 ( 0.454 0.000 -1.747) 1.805 2.732 ( -1.582 0.000 -5.711) 5.926 2.775 ( 3.277 0.000 -2.102) 3.893 2.821 ( -0.033 0.000 -6.037) 6.037 3.009 ( -3.221 0.000 -0.799) 3.319 3.039 ( -0.594 0.000 -1.743) 1.841 3.058 ( -2.966 0.000 -2.400) 3.815 3.097 ( -1.539 0.000 -1.441) 2.108 3.174 ( 0.940 0.000 -0.029) 0.941 3.177 ( -0.438 0.000 2.082) 2.128 3.187 ( 3.393 0.000 0.021) 3.393 3.214 ( 0.045 0.000 -0.213) 0.217 3.325 ( 2.283 0.000 -0.457) 2.328 3.364 ( 0.694 0.000 0.722) 1.002 3.383 ( 2.461 0.000 -0.027) 2.461 3.453 ( -0.634 0.000 1.781) 1.890 3.476 ( 0.961 0.000 0.943) 1.346 3.524 ( -0.502 0.000 1.245) 1.343 3.556 ( -1.181 0.000 0.301) 1.218 3.605 ( 3.126 0.000 -3.763) 4.892 3.752 ( -1.694 0.000 1.005) 1.970 3.843 ( 0.659 0.000 1.329) 1.483 4.041 ( 1.324 0.000 2.084) 2.469 4.084 ( -0.371 0.000 0.383) 0.533 4.119 ( -1.646 0.000 0.280) 1.670 4.159 ( -0.279 0.000 -2.674) 2.689 4.330 ( 1.091 0.000 -1.127) 1.569 4.332 ( -0.117 0.000 -0.437) 0.452 5.113 ( 0.028 0.000 0.215) 0.217 5.145 ( 0.115 0.000 -0.057) 0.128 6.151 ( -0.174 0.000 -0.042) 0.179 6.164 ( -0.442 0.000 -1.769) 1.823 7.745 ( 0.207 0.000 0.318) 0.380 7.754 ( 0.177 0.000 0.297) 0.346 7.924 ( -0.869 0.000 1.230) 1.506 7.943 ( -2.193 0.000 2.024) 2.985 8.107 ( 1.324 0.000 2.290) 2.645 8.180 ( 2.171 0.000 -2.152) 3.057 ======================= Grid point 101 (55/66) ======================= q-point: ( 0.00 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 2.370 6.290 11.998) 13.753 1.162 ( -4.003 11.142 0.030) 11.840 1.325 ( -1.192 4.318 0.450) 4.502 1.438 ( 3.256 7.016 -6.117) 9.861 1.602 ( 0.011 -1.205 0.989) 1.559 1.652 ( 2.027 -3.251 -3.624) 5.274 1.770 ( -2.625 -1.940 4.475) 5.539 1.833 ( -1.704 -1.409 2.503) 3.340 1.869 ( -0.147 -2.065 -2.398) 3.168 1.896 ( 0.599 -0.211 -5.481) 5.518 1.959 ( 0.456 -1.606 2.942) 3.383 2.022 ( 0.133 -4.965 -2.173) 5.421 2.081 ( -1.843 -0.881 1.914) 2.800 2.098 ( 0.782 -0.611 -1.710) 1.977 2.153 ( 3.055 1.248 2.863) 4.369 2.176 ( -1.039 2.474 9.073) 9.461 2.268 ( 3.455 2.499 9.140) 10.086 2.346 ( 2.098 -1.549 1.491) 3.004 2.384 ( -3.244 -0.720 -2.950) 4.443 2.535 ( -2.536 -5.525 -5.602) 8.266 2.632 ( 1.783 -1.329 1.756) 2.834 2.650 ( 0.384 2.622 2.497) 3.641 2.687 ( -1.715 -3.976 -1.278) 4.515 2.741 ( -0.013 4.755 -3.066) 5.658 2.762 ( 2.417 0.145 0.546) 2.482 2.860 ( -2.489 4.219 -5.709) 7.523 2.972 ( 1.474 1.515 0.722) 2.234 3.011 ( -1.014 1.344 -4.589) 4.888 3.034 ( 1.279 0.669 1.687) 2.221 3.063 ( -1.086 -0.785 -1.445) 1.970 3.150 ( -1.783 -1.491 2.624) 3.505 3.187 ( -2.507 0.035 -0.760) 2.620 3.209 ( 0.649 -0.989 3.743) 3.926 3.252 ( 1.308 -5.088 1.135) 5.375 3.287 ( 0.874 -3.307 -1.296) 3.658 3.295 ( -0.614 -0.617 -3.573) 3.678 3.403 ( 1.460 -0.021 0.789) 1.660 3.470 ( -1.904 -0.206 -4.831) 5.197 3.509 ( -0.846 0.163 0.048) 0.863 3.525 ( 1.188 0.359 -0.340) 1.287 3.563 ( -0.183 1.992 1.498) 2.499 3.603 ( 0.579 0.715 -2.548) 2.710 3.808 ( 3.395 0.372 2.584) 4.282 3.842 ( -0.624 -0.247 -0.561) 0.875 4.049 ( -0.331 -0.682 1.938) 2.081 4.073 ( -0.459 -0.162 -0.442) 0.658 4.137 ( -0.765 2.858 0.712) 3.043 4.163 ( 0.932 1.655 -1.888) 2.678 4.312 ( -0.309 -1.329 0.443) 1.434 4.327 ( -0.062 -0.984 -1.107) 1.482 5.130 ( 0.584 0.622 0.493) 0.986 5.146 ( -0.221 0.349 -0.919) 1.008 6.152 ( 0.466 0.089 -0.879) 0.998 6.158 ( 0.861 -0.047 -1.553) 1.776 7.755 ( -0.066 0.266 0.476) 0.549 7.758 ( -0.081 0.189 0.203) 0.289 7.933 ( -0.611 1.114 1.349) 1.853 7.939 ( 0.546 0.936 0.859) 1.383 8.115 ( -0.425 -1.571 2.723) 3.172 8.151 ( -0.744 -2.490 -1.051) 2.804 ======================= Grid point 102 (56/66) ======================= q-point: ( 0.17 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 6.030 4.832 0.690) 7.758 1.203 ( 8.953 10.204 6.957) 15.254 1.353 ( 3.874 2.690 -0.527) 4.746 1.487 ( 3.788 4.415 -3.500) 6.789 1.570 ( -2.849 -1.748 0.455) 3.374 1.639 ( 0.566 0.545 -5.894) 5.946 1.694 ( -6.419 -4.104 3.908) 8.563 1.776 ( -4.907 -0.439 2.512) 5.531 1.877 ( -0.232 2.395 -2.263) 3.303 1.904 ( 2.145 -2.176 1.278) 3.312 1.953 ( -2.796 -0.637 2.665) 3.915 1.993 ( -0.362 -2.115 -3.086) 3.759 2.043 ( -0.445 -0.881 0.407) 1.068 2.161 ( 2.111 -4.092 -0.254) 4.611 2.199 ( 2.492 -0.889 -2.771) 3.831 2.230 ( 1.695 0.622 2.871) 3.391 2.295 ( -2.452 -0.921 -1.326) 2.936 2.381 ( -0.979 -3.717 2.020) 4.342 2.442 ( 4.353 -1.447 2.195) 5.085 2.463 ( 1.614 1.061 1.534) 2.467 2.588 ( -2.593 -4.675 -0.715) 5.394 2.615 ( -4.730 2.449 0.990) 5.418 2.691 ( 0.633 3.085 2.112) 3.792 2.729 ( -0.222 4.726 -4.244) 6.356 2.778 ( -2.016 6.167 -5.267) 8.357 2.846 ( 3.073 2.490 3.689) 5.408 2.997 ( 1.016 0.909 -2.277) 2.654 3.032 ( 2.914 0.726 -0.876) 3.128 3.044 ( 0.979 0.058 -0.169) 0.995 3.054 ( 0.826 -0.894 0.594) 1.355 3.129 ( -2.853 -2.007 2.487) 4.284 3.136 ( -2.187 -2.151 4.441) 5.397 3.219 ( -1.364 -1.684 1.712) 2.762 3.255 ( -0.392 -1.132 -1.150) 1.660 3.280 ( 0.751 -2.982 -1.183) 3.294 3.287 ( -0.867 -1.956 -2.045) 2.959 3.380 ( -0.971 0.255 -0.374) 1.071 3.464 ( 0.406 -2.882 -0.853) 3.033 3.514 ( 1.110 0.647 0.671) 1.449 3.547 ( -0.480 1.194 -0.798) 1.515 3.554 ( 0.498 1.509 0.790) 1.774 3.595 ( -0.061 1.261 -1.728) 2.140 3.800 ( -2.032 -0.239 -2.450) 3.192 3.859 ( 0.715 -1.183 -1.341) 1.926 4.039 ( -1.874 -0.437 2.545) 3.191 4.055 ( -1.338 0.199 -0.317) 1.389 4.140 ( 1.267 1.169 -0.227) 1.738 4.183 ( 1.881 2.573 -0.725) 3.269 4.301 ( -1.152 -1.429 0.668) 1.953 4.319 ( -0.337 -0.719 -0.233) 0.828 5.135 ( -0.199 0.301 -1.316) 1.365 5.143 ( 0.427 0.226 0.258) 0.547 6.159 ( 0.821 0.234 -1.115) 1.404 6.176 ( 2.016 -0.145 -2.618) 3.307 7.752 ( -0.378 0.288 0.273) 0.548 7.757 ( -0.185 0.334 0.272) 0.468 7.939 ( 0.635 0.945 0.722) 1.348 7.964 ( 1.537 0.470 0.486) 1.679 8.103 ( -2.405 -1.802 2.443) 3.873 8.117 ( -2.334 -1.486 0.529) 2.817 ======================= Grid point 103 (57/66) ======================= q-point: ( 0.33 0.20 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 6.443 2.416 2.426) 7.296 1.394 ( 3.326 5.772 5.256) 8.486 1.449 ( 5.754 -1.838 -2.384) 6.494 1.513 ( 0.355 -1.237 1.143) 1.721 1.541 ( 0.976 -1.052 -2.053) 2.505 1.608 ( -3.420 -3.061 4.711) 6.577 1.632 ( -0.170 -0.185 -3.654) 3.663 1.726 ( 0.526 3.605 -1.161) 3.824 1.844 ( -3.356 2.038 2.755) 4.796 1.907 ( -1.285 -0.998 1.025) 1.923 1.931 ( -0.425 2.113 -0.134) 2.159 1.992 ( 1.567 -0.536 -0.922) 1.895 2.041 ( 0.364 0.277 -1.098) 1.190 2.149 ( -2.992 -3.815 -0.991) 4.948 2.164 ( -1.849 -4.173 -4.465) 6.385 2.279 ( 4.043 -2.427 -0.764) 4.777 2.306 ( 1.411 -2.238 1.518) 3.050 2.357 ( -1.617 -0.619 -0.243) 1.749 2.427 ( -5.615 0.885 -0.337) 5.694 2.486 ( -2.975 4.813 -3.088) 6.446 2.526 ( 0.559 0.443 -0.981) 1.213 2.635 ( 1.706 1.085 5.483) 5.843 2.676 ( 0.189 2.869 -6.471) 7.081 2.736 ( 1.041 3.823 1.069) 4.103 2.766 ( 2.007 3.910 3.959) 5.915 2.876 ( -0.936 5.244 1.429) 5.515 2.993 ( -1.391 -1.107 -1.183) 2.135 3.029 ( 0.256 -3.281 -0.370) 3.311 3.084 ( 2.725 -1.411 1.888) 3.603 3.107 ( 0.655 -0.636 1.047) 1.389 3.121 ( 0.534 -2.451 2.889) 3.826 3.139 ( 1.234 1.691 1.187) 2.407 3.211 ( 0.124 -1.491 -0.116) 1.501 3.244 ( -0.245 -0.695 -1.278) 1.476 3.269 ( 1.348 0.565 -0.358) 1.505 3.285 ( 0.512 -0.998 0.478) 1.220 3.385 ( -0.539 -0.663 1.886) 2.070 3.441 ( -0.968 -2.920 -2.534) 3.986 3.495 ( -3.786 1.746 -0.614) 4.214 3.529 ( -0.612 0.818 -1.925) 2.180 3.570 ( -0.552 0.394 -1.216) 1.392 3.590 ( 1.565 0.441 -0.459) 1.690 3.767 ( -0.049 -0.840 -0.086) 0.846 3.838 ( -1.260 -1.681 -2.095) 2.966 4.008 ( -2.633 -0.430 2.813) 3.877 4.027 ( -0.810 -0.509 -1.282) 1.599 4.178 ( 2.779 0.377 -0.582) 2.864 4.221 ( 1.546 2.438 0.372) 2.911 4.281 ( -0.913 -1.879 0.555) 2.161 4.308 ( -0.873 -0.316 0.225) 0.956 5.127 ( 0.099 0.177 -1.117) 1.135 5.146 ( -0.141 -0.125 -0.481) 0.516 6.168 ( 0.481 0.472 -0.667) 0.948 6.198 ( 1.900 -0.220 -3.611) 4.086 7.747 ( -0.191 0.395 0.268) 0.514 7.756 ( -0.113 0.315 0.122) 0.357 7.962 ( 1.314 0.482 0.414) 1.459 7.996 ( 1.344 -0.077 0.162) 1.355 8.058 ( -2.639 -1.196 1.373) 3.206 8.074 ( -2.936 -1.039 2.357) 3.905 ======================= Grid point 104 (58/66) ======================= q-point: (-0.50 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 0.671 0.334 7.563) 7.600 1.399 ( -4.262 -1.323 6.664) 8.020 1.443 ( -8.082 -4.412 6.335) 11.177 1.508 ( -1.655 1.487 -1.333) 2.594 1.555 ( 1.777 -4.510 -2.893) 5.645 1.630 ( 0.840 3.584 3.769) 5.268 1.641 ( 4.796 -1.527 -6.599) 8.299 1.712 ( 0.954 3.141 -2.974) 4.429 1.849 ( 1.135 0.048 0.027) 1.136 1.879 ( -0.915 -1.692 -2.211) 2.930 1.983 ( 5.514 -0.798 0.798) 5.628 2.000 ( -1.606 -2.693 -1.202) 3.358 2.032 ( -3.788 1.872 1.500) 4.484 2.081 ( 2.305 2.048 -2.150) 3.759 2.157 ( -1.912 1.409 2.683) 3.583 2.233 ( -4.363 3.608 -3.100) 6.455 2.327 ( -0.478 -1.694 0.343) 1.793 2.339 ( 0.125 -2.396 -0.954) 2.582 2.383 ( -1.022 2.835 2.551) 3.948 2.417 ( 1.527 3.518 0.416) 3.858 2.552 ( -1.982 1.571 0.642) 2.609 2.607 ( 0.545 0.486 -3.953) 4.020 2.742 ( 4.064 -0.575 0.901) 4.202 2.767 ( 1.083 2.024 -1.022) 2.512 2.796 ( 0.865 1.565 -0.223) 1.801 2.822 ( -2.456 0.964 -2.349) 3.533 3.039 ( 3.609 0.987 3.511) 5.131 3.044 ( -0.636 -2.286 1.995) 3.100 3.089 ( -2.088 -1.397 2.103) 3.276 3.127 ( 0.693 -0.230 2.101) 2.225 3.132 ( 0.707 -1.152 -1.336) 1.900 3.168 ( 1.117 0.916 -1.908) 2.393 3.220 ( 0.268 0.445 -0.553) 0.758 3.240 ( 0.410 1.379 -1.779) 2.288 3.310 ( 1.482 -0.381 2.195) 2.676 3.340 ( 2.066 0.056 0.822) 2.225 3.350 ( 0.322 -0.113 0.076) 0.349 3.394 ( -5.320 1.309 -2.343) 5.959 3.438 ( 1.451 -1.940 -1.102) 2.661 3.472 ( -1.575 0.206 -3.660) 3.990 3.581 ( 0.248 0.462 1.068) 1.190 3.605 ( 0.351 -0.935 -1.502) 1.804 3.779 ( 0.388 -1.171 1.687) 2.090 3.809 ( -0.609 -1.391 -1.101) 1.875 3.981 ( -1.382 -0.240 2.370) 2.755 4.022 ( 1.300 -1.102 -1.719) 2.421 4.206 ( -2.360 0.463 1.922) 3.079 4.236 ( 1.839 1.171 -0.792) 2.319 4.285 ( -0.125 -0.237 0.214) 0.343 4.297 ( 1.091 -1.443 -0.948) 2.043 5.127 ( 0.212 -0.013 -0.310) 0.376 5.136 ( -0.171 -0.087 -1.063) 1.080 6.169 ( -0.205 0.583 0.005) 0.618 6.204 ( 0.700 -0.199 -3.680) 3.751 7.748 ( 0.020 0.320 0.439) 0.544 7.753 ( -0.165 0.310 -0.085) 0.362 7.986 ( -1.013 0.085 1.132) 1.521 7.990 ( -0.657 0.255 0.713) 1.003 8.037 ( -1.555 -0.867 2.252) 2.871 8.057 ( 1.849 -1.289 0.421) 2.293 ======================= Grid point 105 (59/66) ======================= q-point: (-0.33 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -15.320 -3.367 8.893) 18.031 1.406 ( -5.751 2.647 15.208) 16.473 1.424 ( 0.408 -2.586 -0.020) 2.618 1.495 ( 0.463 4.243 -1.013) 4.386 1.564 ( 0.304 0.120 -1.981) 2.008 1.583 ( -3.531 1.361 -5.735) 6.871 1.677 ( 1.358 -0.189 0.270) 1.397 1.735 ( 3.258 0.058 -4.397) 5.473 1.874 ( -1.213 1.774 3.266) 3.910 1.887 ( -0.157 1.471 5.952) 6.133 1.962 ( 5.984 -1.205 -5.574) 8.266 2.000 ( -2.366 -2.598 4.541) 5.741 2.029 ( -3.499 2.368 -0.304) 4.236 2.085 ( -0.552 -0.060 -6.454) 6.478 2.136 ( 4.461 -1.593 1.774) 5.058 2.251 ( -3.373 -3.024 3.289) 5.599 2.294 ( -0.964 2.439 2.384) 3.545 2.321 ( -0.847 0.284 -1.165) 1.467 2.409 ( 3.379 1.210 -0.180) 3.594 2.481 ( 2.949 2.020 -0.138) 3.577 2.517 ( 0.111 5.878 2.288) 6.309 2.585 ( -2.038 -6.939 -0.651) 7.261 2.735 ( -0.774 0.619 -3.603) 3.737 2.774 ( 0.754 1.632 -2.120) 2.780 2.827 ( 2.531 2.029 -2.484) 4.086 2.876 ( 4.318 0.929 1.609) 4.701 2.988 ( -3.977 -3.704 0.092) 5.435 3.021 ( -3.141 -1.763 0.061) 3.602 3.119 ( -0.720 0.464 0.276) 0.900 3.141 ( 0.909 -2.150 -1.185) 2.618 3.159 ( 0.392 1.628 -1.586) 2.306 3.163 ( 1.167 0.078 -0.958) 1.512 3.201 ( -1.218 1.414 -0.545) 1.944 3.237 ( 0.456 2.563 -0.900) 2.754 3.282 ( -0.950 1.573 -1.181) 2.185 3.302 ( -2.136 -1.839 -1.223) 3.072 3.407 ( 2.272 -1.175 0.966) 2.734 3.434 ( 2.907 3.448 0.337) 4.522 3.450 ( 2.637 -2.290 1.096) 3.660 3.476 ( 2.325 -0.393 0.898) 2.523 3.569 ( -1.263 1.187 -0.206) 1.745 3.597 ( -0.340 -1.326 -1.315) 1.898 3.787 ( -1.424 -1.338 -1.515) 2.472 3.802 ( 1.069 -1.105 1.744) 2.325 3.990 ( 1.028 -0.142 2.265) 2.491 4.053 ( 2.540 -1.114 -1.517) 3.161 4.157 ( -2.780 0.176 1.165) 3.020 4.225 ( -2.209 2.032 0.085) 3.003 4.304 ( 1.861 -1.365 -1.672) 2.850 4.316 ( 0.876 -0.494 -0.469) 1.110 5.121 ( -0.263 0.206 -0.384) 0.509 5.141 ( 0.683 0.161 -0.168) 0.722 6.161 ( -0.573 0.416 0.234) 0.746 6.187 ( -0.503 -0.132 -2.728) 2.777 7.749 ( -0.077 0.419 0.080) 0.433 7.752 ( 0.094 0.275 0.396) 0.492 7.952 ( -1.878 0.571 1.374) 2.396 7.977 ( -2.031 0.128 2.070) 2.903 8.055 ( 1.593 -0.817 1.462) 2.311 8.106 ( 2.829 -2.037 -0.413) 3.510 ======================= Grid point 106 (60/66) ======================= q-point: (-0.17 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -9.827 1.200 11.720) 15.342 1.298 ( -10.667 11.399 7.400) 17.277 1.393 ( -4.469 4.306 -2.515) 6.696 1.436 ( 0.114 3.315 -5.608) 6.516 1.559 ( 2.769 -3.202 1.329) 4.437 1.611 ( 3.083 -1.535 -1.952) 3.959 1.729 ( 4.052 -0.489 -0.014) 4.082 1.801 ( 3.864 -0.488 -0.744) 3.965 1.901 ( 1.185 0.866 5.629) 5.817 1.910 ( -0.770 -0.851 -1.640) 2.002 1.947 ( -2.559 -1.133 1.620) 3.234 2.014 ( 1.289 1.866 6.140) 6.546 2.035 ( -1.054 -1.472 -1.885) 2.614 2.082 ( 3.701 -2.232 0.919) 4.419 2.167 ( -5.142 2.055 3.361) 6.478 2.173 ( -1.201 -4.598 1.199) 4.901 2.258 ( -2.713 4.466 0.774) 5.283 2.313 ( 0.624 -1.512 -0.621) 1.750 2.452 ( -0.712 -4.140 -3.426) 5.421 2.537 ( 3.630 -0.881 0.806) 3.822 2.563 ( 2.551 -3.148 0.862) 4.142 2.583 ( 1.352 3.394 6.415) 7.382 2.723 ( 1.097 -0.540 -5.103) 5.248 2.765 ( -0.779 1.644 -1.482) 2.346 2.789 ( -2.524 2.897 -5.804) 6.961 2.921 ( -1.191 3.218 -1.638) 3.802 2.958 ( -0.196 -0.593 1.909) 2.009 2.995 ( 0.499 -2.904 3.025) 4.223 3.073 ( -2.147 -0.372 -3.543) 4.160 3.109 ( -1.894 0.101 -4.493) 4.877 3.156 ( 0.897 -1.567 -0.463) 1.864 3.181 ( 1.097 -0.697 -1.465) 1.959 3.188 ( -0.357 0.518 2.603) 2.678 3.260 ( 1.449 -2.069 -0.197) 2.534 3.268 ( -0.920 1.554 -0.948) 2.040 3.298 ( 1.665 -1.378 -1.000) 2.381 3.391 ( -0.632 -1.002 -1.885) 2.226 3.490 ( 1.601 3.527 0.201) 3.879 3.511 ( 0.601 0.595 1.764) 1.956 3.525 ( 1.205 -0.455 -0.817) 1.525 3.554 ( -0.187 -0.170 0.834) 0.872 3.593 ( 1.649 -0.716 -2.257) 2.885 3.753 ( -0.525 0.205 1.300) 1.417 3.834 ( 1.006 -0.868 1.371) 1.909 4.029 ( 1.324 -0.689 1.663) 2.235 4.080 ( 0.272 -0.486 -0.248) 0.609 4.135 ( 0.341 1.159 -0.151) 1.218 4.181 ( -1.867 2.261 -0.624) 2.998 4.313 ( 0.066 -1.678 -0.358) 1.717 4.329 ( 0.690 -0.314 -1.319) 1.521 5.120 ( 0.244 0.667 0.135) 0.723 5.150 ( 0.223 0.308 -0.294) 0.481 6.153 ( -0.240 0.160 -0.198) 0.350 6.163 ( -0.463 -0.057 -1.593) 1.660 7.751 ( 0.158 0.448 0.270) 0.546 7.757 ( 0.102 0.196 0.367) 0.428 7.934 ( -0.775 0.861 1.288) 1.732 7.950 ( -1.765 0.667 1.867) 2.654 8.093 ( 1.149 -1.184 2.050) 2.632 8.148 ( 1.729 -2.700 -1.238) 3.437 ======================= Grid point 107 (61/66) ======================= q-point: ( 0.00 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 4.932 11.430 8.406) 15.021 1.348 ( -1.915 4.695 -6.207) 8.015 1.445 ( 3.350 -4.304 2.234) 5.894 1.510 ( -1.371 1.009 6.948) 7.153 1.541 ( -2.822 3.167 -2.390) 4.868 1.638 ( 0.633 4.448 -0.098) 4.494 1.732 ( -3.168 -3.069 4.827) 6.539 1.783 ( -0.908 -6.807 4.073) 7.984 1.838 ( -2.059 0.776 -2.237) 3.138 1.867 ( 0.924 -3.197 -6.194) 7.031 1.897 ( 1.911 1.318 -0.499) 2.375 1.962 ( -0.219 -2.340 -4.363) 4.956 2.075 ( -1.122 0.024 -0.677) 1.311 2.081 ( -0.739 -0.758 -1.076) 1.509 2.186 ( 5.052 3.510 4.248) 7.476 2.261 ( -2.631 0.166 -3.664) 4.514 2.283 ( 2.518 1.551 9.437) 9.890 2.364 ( 1.228 3.713 1.396) 4.153 2.394 ( 0.829 1.034 -1.380) 1.913 2.400 ( -3.167 -6.197 -1.364) 7.091 2.558 ( -1.761 -3.401 0.477) 3.859 2.578 ( 2.886 -4.787 -0.774) 5.643 2.751 ( -0.643 5.150 4.581) 6.923 2.800 ( -0.128 1.727 -1.422) 2.241 2.818 ( 0.664 2.561 4.857) 5.530 2.906 ( -0.367 -3.350 4.320) 5.479 3.009 ( 0.010 0.807 1.289) 1.521 3.015 ( -0.508 0.102 -1.748) 1.823 3.033 ( 0.850 1.477 0.840) 1.899 3.066 ( 0.694 1.409 -3.814) 4.125 3.114 ( -0.648 -0.948 -0.474) 1.242 3.146 ( -1.385 -1.027 -0.568) 1.815 3.165 ( 0.399 -1.956 -3.237) 3.803 3.193 ( 0.781 -4.569 -5.653) 7.311 3.246 ( -1.374 1.579 -0.879) 2.270 3.281 ( -1.595 -1.411 -3.791) 4.348 3.445 ( 1.126 2.593 0.267) 2.839 3.470 ( -1.986 0.165 -2.438) 3.149 3.512 ( -0.679 0.126 0.411) 0.803 3.522 ( 1.043 -0.699 -0.440) 1.330 3.586 ( 0.300 0.645 1.086) 1.298 3.601 ( 0.850 -0.687 -0.345) 1.146 3.820 ( 1.664 0.687 1.759) 2.517 3.833 ( 0.086 -0.539 0.488) 0.732 4.041 ( 0.024 0.184 0.474) 0.509 4.057 ( -0.147 -1.077 -1.017) 1.488 4.201 ( 0.168 2.745 0.737) 2.847 4.213 ( 0.243 2.335 -0.532) 2.407 4.278 ( -0.056 -1.481 0.322) 1.517 4.294 ( -0.401 -2.068 -1.237) 2.443 5.144 ( 0.250 0.581 -0.008) 0.633 5.150 ( -0.123 -0.017 -0.609) 0.621 6.154 ( 0.580 0.124 -1.055) 1.210 6.157 ( 0.724 -0.100 -1.312) 1.502 7.760 ( -0.166 0.175 0.416) 0.481 7.762 ( -0.016 0.078 0.316) 0.326 7.961 ( -0.379 1.183 1.168) 1.705 7.963 ( 0.265 1.026 1.030) 1.477 8.081 ( -0.519 -1.053 1.762) 2.117 8.095 ( -0.417 -2.300 0.330) 2.361 ======================= Grid point 108 (62/66) ======================= q-point: ( 0.17 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 2.594 7.374 -5.218) 9.398 1.385 ( 7.367 5.608 1.544) 9.386 1.444 ( -1.959 -4.709 -6.052) 7.914 1.506 ( 0.308 -1.660 2.796) 3.266 1.557 ( 0.361 9.364 6.986) 11.688 1.639 ( -3.802 0.702 4.686) 6.075 1.670 ( -4.352 -0.048 3.581) 5.636 1.790 ( 1.057 -1.201 -0.886) 1.828 1.822 ( 0.466 -4.425 2.266) 4.994 1.878 ( 3.255 -3.291 -3.961) 6.092 1.927 ( 0.031 -0.011 0.603) 0.604 1.946 ( 1.178 -0.829 -1.056) 1.786 2.069 ( -0.129 3.277 2.196) 3.947 2.107 ( 1.186 -0.153 -1.375) 1.822 2.164 ( 0.293 -2.433 -5.234) 5.779 2.186 ( -5.281 -4.536 -2.093) 7.269 2.282 ( -3.841 0.155 -0.878) 3.943 2.309 ( -3.663 -2.566 0.917) 4.565 2.430 ( 5.269 1.583 0.663) 5.541 2.478 ( 3.207 -1.905 2.891) 4.719 2.586 ( 5.304 4.549 0.636) 7.017 2.658 ( 1.521 -0.593 -0.583) 1.733 2.751 ( -1.138 3.156 2.346) 4.094 2.789 ( 0.209 -0.162 -1.972) 1.990 2.876 ( 1.260 3.043 4.213) 5.348 2.913 ( 1.181 3.397 -1.381) 3.853 2.994 ( -1.466 -0.587 1.822) 2.411 3.033 ( 0.598 0.018 0.503) 0.781 3.038 ( -2.027 0.226 -2.114) 2.938 3.062 ( 1.603 -0.932 2.726) 3.297 3.071 ( -2.030 -2.021 -0.539) 2.915 3.085 ( -0.999 -2.018 -2.123) 3.095 3.178 ( 0.151 -1.235 -0.225) 1.265 3.198 ( 0.868 -3.130 -0.918) 3.376 3.244 ( 0.932 0.453 -0.326) 1.086 3.267 ( 1.620 -1.351 0.257) 2.125 3.404 ( -2.934 1.680 -1.295) 3.620 3.430 ( -2.350 -0.884 1.107) 2.744 3.536 ( 2.114 1.191 0.268) 2.442 3.553 ( 1.719 -0.288 -0.669) 1.867 3.580 ( -1.008 0.999 -0.411) 1.478 3.600 ( -0.442 -0.695 -1.514) 1.724 3.804 ( -2.168 0.722 -1.305) 2.631 3.829 ( -1.144 -1.528 -0.795) 2.068 4.035 ( -1.137 0.214 0.765) 1.387 4.047 ( -0.712 -0.762 -0.678) 1.244 4.184 ( -0.611 2.773 -0.146) 2.843 4.228 ( 0.637 0.159 -0.347) 0.743 4.269 ( -0.563 -0.246 0.554) 0.827 4.297 ( 0.382 -1.491 0.116) 1.544 5.142 ( -0.314 0.331 -0.686) 0.823 5.146 ( -0.048 -0.009 -0.028) 0.056 6.165 ( 1.229 0.319 -1.520) 1.980 6.172 ( 1.682 -0.266 -2.093) 2.698 7.759 ( -0.204 0.330 0.361) 0.531 7.762 ( -0.114 0.051 0.275) 0.302 7.963 ( 0.154 1.226 0.718) 1.429 7.976 ( 0.607 0.277 0.604) 0.900 8.068 ( -1.797 -0.925 1.692) 2.635 8.080 ( -1.528 -1.700 0.962) 2.480 ======================= Grid point 109 (63/66) ======================= q-point: ( 0.33 0.40 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 5.286 3.170 -3.923) 7.306 1.412 ( 2.066 -3.027 -5.006) 6.204 1.459 ( -3.873 0.447 4.951) 6.302 1.485 ( -3.011 -2.458 5.549) 6.775 1.531 ( -3.407 2.006 2.349) 4.599 1.582 ( -4.893 -2.205 1.689) 5.626 1.703 ( 5.004 8.594 5.692) 11.459 1.801 ( -0.657 4.260 -5.128) 6.699 1.829 ( 0.656 -3.587 -2.161) 4.239 1.905 ( -1.097 2.652 2.850) 4.045 1.953 ( 4.095 -2.997 0.271) 5.082 1.968 ( -0.581 -4.097 0.367) 4.154 2.039 ( -1.571 0.389 -3.429) 3.792 2.069 ( -1.315 -2.147 -3.498) 4.310 2.136 ( 2.223 1.679 -1.035) 2.972 2.215 ( 2.993 -4.635 2.258) 5.962 2.262 ( 2.494 0.399 -1.252) 2.819 2.306 ( 3.064 -2.905 0.922) 4.321 2.465 ( -2.149 3.299 -1.387) 4.174 2.523 ( 0.792 -1.225 -0.955) 1.743 2.611 ( -5.011 5.094 0.330) 7.153 2.677 ( 0.434 -0.326 2.091) 2.160 2.719 ( -0.495 3.876 -1.512) 4.190 2.804 ( 1.417 -1.920 -0.046) 2.387 2.854 ( -1.073 6.206 -4.373) 7.667 2.929 ( -4.043 -0.456 -3.089) 5.108 2.985 ( 1.630 -0.482 1.547) 2.299 3.009 ( 2.037 -3.296 0.496) 3.906 3.023 ( 1.489 3.263 3.490) 5.005 3.088 ( 2.028 -1.841 2.416) 3.652 3.102 ( 0.128 0.354 2.646) 2.673 3.138 ( -0.146 -2.669 3.980) 4.794 3.184 ( 1.376 0.325 0.939) 1.697 3.208 ( 2.835 -2.012 0.894) 3.589 3.267 ( 1.351 1.483 -0.796) 2.158 3.309 ( 1.386 -1.229 1.553) 2.417 3.359 ( -0.765 0.440 -1.373) 1.632 3.387 ( -2.067 -1.822 -0.347) 2.777 3.530 ( -3.045 1.339 -2.762) 4.323 3.546 ( -2.261 0.281 -2.894) 3.683 3.575 ( 1.288 0.375 -0.879) 1.604 3.591 ( 0.758 -0.565 -0.701) 1.177 3.764 ( -0.783 0.729 -0.380) 1.135 3.796 ( -1.193 -2.062 -0.933) 2.558 4.007 ( -1.973 0.384 0.787) 2.159 4.018 ( -1.510 -0.468 -0.865) 1.802 4.193 ( 1.547 1.209 -0.282) 1.984 4.233 ( -0.341 -2.442 0.289) 2.483 4.269 ( 0.318 1.911 0.739) 2.073 4.297 ( -0.617 -0.834 0.652) 1.226 5.133 ( -0.216 0.387 -0.683) 0.814 5.141 ( -0.348 -0.333 -0.406) 0.629 6.180 ( 0.993 0.618 -1.496) 1.899 6.191 ( 1.536 -0.466 -2.620) 3.072 7.756 ( -0.219 0.404 0.314) 0.556 7.760 ( -0.176 0.060 0.170) 0.252 7.976 ( 0.790 0.883 0.595) 1.326 7.993 ( 0.910 -0.484 0.416) 1.111 8.037 ( -2.187 -0.343 1.477) 2.661 8.049 ( -2.224 -1.194 1.423) 2.898 ======================= Grid point 110 (64/66) ======================= q-point: (-0.50 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -9.490 -1.426 7.638) 12.265 1.363 ( -8.521 -2.457 7.672) 11.726 1.412 ( 1.508 1.964 6.082) 6.566 1.469 ( 1.578 -3.470 1.164) 3.985 1.542 ( 3.403 1.880 -2.372) 4.554 1.590 ( 5.086 -2.671 -2.225) 6.160 1.725 ( -1.200 3.043 -3.104) 4.509 1.754 ( 0.489 -0.313 -6.589) 6.615 1.868 ( 0.994 2.608 2.643) 3.844 1.903 ( -0.911 4.973 0.892) 5.134 1.938 ( 0.136 -2.326 -1.813) 2.952 1.983 ( 0.782 1.041 -4.905) 5.075 2.033 ( 0.312 -3.180 1.440) 3.505 2.067 ( 1.116 -4.076 -1.577) 4.511 2.209 ( 3.483 3.806 2.319) 5.657 2.271 ( -0.127 -0.295 -1.721) 1.751 2.295 ( -0.961 0.381 -0.002) 1.034 2.329 ( 0.573 -0.785 -2.197) 2.403 2.448 ( 2.051 2.942 2.030) 4.121 2.488 ( -4.874 1.496 -1.239) 5.247 2.531 ( -0.528 0.284 4.476) 4.516 2.603 ( -3.834 -2.733 -1.636) 4.985 2.769 ( 1.482 3.232 2.760) 4.501 2.796 ( -0.170 0.482 -0.918) 1.051 2.831 ( -2.628 0.585 -1.203) 2.948 2.847 ( -0.552 1.336 -1.208) 1.884 3.012 ( -2.799 -0.148 2.686) 3.882 3.060 ( 1.028 -2.942 -0.304) 3.131 3.070 ( -1.384 0.605 0.055) 1.512 3.091 ( 3.982 0.549 -2.149) 4.558 3.133 ( 2.164 -0.202 2.853) 3.587 3.157 ( 1.569 -1.572 1.847) 2.889 3.238 ( 1.790 1.799 1.347) 2.873 3.264 ( 1.021 0.408 -1.827) 2.132 3.311 ( 2.201 0.318 2.460) 3.316 3.341 ( 1.762 -1.120 0.867) 2.261 3.346 ( 1.475 1.265 -0.651) 2.049 3.381 ( 1.241 -2.312 -0.974) 2.799 3.430 ( -4.114 1.540 -3.952) 5.909 3.464 ( -2.566 -1.330 -5.283) 6.022 3.588 ( 0.078 0.490 0.352) 0.608 3.596 ( -0.164 -0.163 -0.395) 0.458 3.765 ( 0.277 -0.027 0.857) 0.901 3.779 ( -0.386 -1.268 -0.431) 1.394 3.985 ( -0.359 0.613 0.534) 0.889 4.000 ( 0.540 -0.841 -0.971) 1.394 4.209 ( -1.815 0.218 1.340) 2.267 4.230 ( 1.564 -1.620 -0.755) 2.375 4.283 ( -0.911 0.530 0.706) 1.269 4.289 ( 1.216 0.085 0.133) 1.226 5.129 ( 0.037 0.162 -0.331) 0.370 5.133 ( 0.052 -0.193 -0.694) 0.722 6.183 ( 0.063 0.740 -1.066) 1.300 6.197 ( 0.414 -0.510 -2.466) 2.553 7.755 ( -0.077 0.321 0.381) 0.504 7.758 ( -0.126 0.088 0.104) 0.185 7.992 ( -0.933 0.554 1.281) 1.679 7.998 ( -0.781 0.403 0.745) 1.152 8.018 ( -0.674 -0.734 1.552) 1.845 8.027 ( 0.951 -1.342 0.671) 1.776 ======================= Grid point 111 (65/66) ======================= q-point: (-0.33 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -9.873 2.691 8.837) 13.521 1.295 ( -2.763 -6.704 5.938) 9.372 1.462 ( -2.096 2.604 13.361) 13.773 1.513 ( 0.244 -2.212 6.930) 7.278 1.608 ( -0.600 1.459 -7.072) 7.246 1.632 ( 7.387 1.402 -5.830) 9.514 1.715 ( 2.040 2.644 -1.837) 3.812 1.801 ( -4.495 9.493 -2.632) 10.828 1.812 ( 5.550 -5.490 -1.926) 8.041 1.919 ( 0.367 1.746 2.784) 3.306 1.954 ( -0.019 -2.109 1.213) 2.433 1.988 ( 2.566 1.771 -3.256) 4.508 2.021 ( -2.184 -6.941 0.204) 7.279 2.039 ( -1.938 -1.781 -4.538) 5.247 2.172 ( -2.206 4.535 -2.261) 5.527 2.249 ( -1.154 -0.544 -0.115) 1.281 2.268 ( -2.114 -0.492 -2.447) 3.271 2.341 ( -1.213 -2.045 -1.570) 2.849 2.413 ( -0.666 2.915 1.271) 3.249 2.491 ( -0.696 -2.519 2.215) 3.426 2.550 ( -0.059 3.878 5.319) 6.583 2.609 ( 1.335 0.640 5.586) 5.779 2.762 ( -0.475 1.745 -2.919) 3.434 2.802 ( -0.831 1.641 2.616) 3.198 2.822 ( 2.020 -2.737 -0.882) 3.514 2.854 ( 0.070 -1.136 3.011) 3.219 2.940 ( -3.637 0.092 1.318) 3.870 2.987 ( -2.798 -3.002 0.004) 4.104 3.120 ( 1.270 1.328 -1.719) 2.516 3.141 ( -1.576 0.850 -2.782) 3.309 3.144 ( 1.376 -0.738 -1.246) 1.998 3.173 ( 0.827 -1.185 1.124) 1.831 3.242 ( -2.126 1.616 -4.928) 5.606 3.262 ( -2.001 -0.458 -4.011) 4.506 3.311 ( 0.900 4.038 -2.817) 5.005 3.332 ( 0.384 2.080 -1.219) 2.441 3.384 ( 2.804 -1.357 -0.400) 3.141 3.393 ( 2.116 -2.933 -1.880) 4.076 3.460 ( 3.643 -0.121 3.291) 4.910 3.473 ( 3.903 -1.000 1.462) 4.286 3.571 ( -1.609 0.713 -0.044) 1.760 3.588 ( -0.470 -0.300 -0.219) 0.599 3.766 ( -0.621 -0.253 -0.347) 0.755 3.779 ( 0.637 -1.087 0.946) 1.575 4.001 ( 1.435 1.037 0.547) 1.853 4.026 ( 2.302 -1.347 -0.932) 2.825 4.179 ( -1.502 2.009 0.973) 2.691 4.234 ( -0.840 -2.596 0.048) 2.729 4.283 ( 0.445 1.257 -0.379) 1.386 4.308 ( 0.744 -0.793 -0.393) 1.156 5.129 ( 0.330 0.564 -0.233) 0.694 5.140 ( 0.755 -0.335 -0.311) 0.883 6.172 ( -0.657 0.544 -0.654) 1.075 6.182 ( -0.626 -0.373 -1.775) 1.919 7.757 ( 0.031 0.257 0.312) 0.405 7.758 ( 0.018 0.188 0.315) 0.368 7.968 ( -1.450 0.867 1.363) 2.171 7.979 ( -1.528 -0.053 1.701) 2.287 8.040 ( 1.387 -0.169 1.080) 1.766 8.060 ( 1.685 -1.935 0.478) 2.610 ======================= Grid point 112 (66/66) ======================= q-point: (-0.17 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -2.802 8.849 9.416) 13.222 1.323 ( 2.213 -10.162 5.012) 11.545 1.477 ( -3.229 3.442 4.203) 6.320 1.504 ( -3.407 3.981 4.643) 7.001 1.578 ( 0.291 3.712 -1.138) 3.893 1.658 ( -2.790 5.639 -1.067) 6.381 1.738 ( 1.381 -4.354 0.813) 4.640 1.773 ( 2.488 2.777 -3.556) 5.152 1.867 ( 0.592 -3.399 -1.892) 3.935 1.898 ( -2.313 -1.335 -3.556) 4.448 1.923 ( -2.881 0.443 -0.664) 2.990 1.978 ( -0.173 -2.348 -1.498) 2.790 2.044 ( 4.262 -0.677 1.434) 4.548 2.068 ( 4.512 -2.580 4.352) 6.779 2.140 ( -2.632 4.997 -3.084) 6.435 2.199 ( -1.062 0.198 -0.812) 1.351 2.262 ( 2.127 -0.919 0.448) 2.360 2.336 ( 4.665 -5.490 -3.125) 7.853 2.381 ( -4.311 5.321 2.287) 7.220 2.488 ( -2.666 -4.127 2.438) 5.485 2.550 ( -2.186 2.831 2.949) 4.636 2.626 ( -2.346 -2.078 4.073) 5.139 2.750 ( -1.197 3.359 1.041) 3.715 2.796 ( -0.142 1.738 1.226) 2.132 2.812 ( -0.230 -0.057 -3.094) 3.103 2.881 ( -0.369 -4.525 7.192) 8.505 2.960 ( 2.847 0.695 3.833) 4.825 2.995 ( 2.181 -1.055 2.111) 3.214 3.067 ( -2.531 0.743 -4.396) 5.127 3.083 ( -1.901 -1.279 -3.422) 4.118 3.149 ( -2.277 1.726 -5.676) 6.355 3.169 ( 0.172 0.051 -0.234) 0.295 3.187 ( -0.505 -0.476 -0.710) 0.992 3.207 ( 0.098 -2.627 -4.946) 5.601 3.293 ( -0.944 2.178 -4.845) 5.395 3.333 ( -1.119 -0.060 -3.005) 3.207 3.402 ( 2.967 2.638 -1.294) 4.176 3.472 ( 2.942 -3.112 -2.513) 4.966 3.523 ( 0.487 0.283 2.264) 2.333 3.534 ( -0.635 -0.816 1.165) 1.558 3.554 ( 1.673 1.658 0.716) 2.462 3.583 ( 0.467 -0.800 -0.060) 0.929 3.770 ( 1.268 1.531 1.666) 2.594 3.807 ( 1.533 -1.732 1.438) 2.724 4.030 ( 0.995 0.865 0.513) 1.415 4.057 ( 1.029 -1.478 -0.877) 2.003 4.176 ( 0.842 2.678 0.513) 2.853 4.221 ( -0.487 -0.156 0.326) 0.607 4.281 ( -0.271 -0.042 -0.528) 0.595 4.310 ( -0.212 -1.525 -1.019) 1.846 5.137 ( 0.478 0.882 -0.135) 1.012 5.151 ( 0.439 -0.321 -0.401) 0.676 6.157 ( -0.378 0.226 -0.614) 0.756 6.161 ( -0.466 -0.163 -1.146) 1.248 7.759 ( 0.016 0.263 0.294) 0.395 7.761 ( -0.021 0.118 0.427) 0.444 7.957 ( -0.479 1.163 1.343) 1.840 7.965 ( -0.890 0.512 1.608) 1.908 8.069 ( 0.786 -0.602 1.375) 1.694 8.089 ( 0.923 -2.418 0.268) 2.602 =================== 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 3/12600 10.0 367.837 321.751 443.924 0.000 11.685 0.000 3/12600 20.0 62.086 50.281 64.629 0.000 3.814 0.000 3/12600 30.0 23.038 19.366 24.419 0.000 1.330 0.000 3/12600 40.0 13.053 11.266 14.011 0.000 0.754 0.000 3/12600 50.0 9.015 7.917 9.749 0.000 0.531 0.000 3/12600 60.0 6.901 6.129 7.497 0.000 0.413 0.000 3/12600 70.0 5.610 5.020 6.114 0.000 0.340 0.000 3/12600 80.0 4.740 4.263 5.176 0.000 0.290 0.000 3/12600 90.0 4.112 3.712 4.498 0.000 0.252 0.000 3/12600 100.0 3.636 3.291 3.983 0.000 0.224 0.000 3/12600 110.0 3.263 2.959 3.577 0.000 0.201 0.000 3/12600 120.0 2.962 2.690 3.250 0.000 0.183 0.000 3/12600 130.0 2.713 2.467 2.979 0.000 0.168 0.000 3/12600 140.0 2.505 2.279 2.751 0.000 0.155 0.000 3/12600 150.0 2.326 2.119 2.557 0.000 0.144 0.000 3/12600 160.0 2.173 1.980 2.388 0.000 0.134 0.000 3/12600 170.0 2.038 1.858 2.242 0.000 0.126 0.000 3/12600 180.0 1.920 1.751 2.112 0.000 0.119 0.000 3/12600 190.0 1.815 1.656 1.997 0.000 0.112 0.000 3/12600 200.0 1.721 1.571 1.894 0.000 0.106 0.000 3/12600 210.0 1.636 1.494 1.802 0.000 0.101 0.000 3/12600 220.0 1.560 1.424 1.718 0.000 0.096 0.000 3/12600 230.0 1.490 1.361 1.641 0.000 0.092 0.000 3/12600 240.0 1.427 1.303 1.572 0.000 0.088 0.000 3/12600 250.0 1.369 1.250 1.508 0.000 0.084 0.000 3/12600 260.0 1.315 1.202 1.449 0.000 0.081 0.000 3/12600 270.0 1.265 1.156 1.395 0.000 0.078 0.000 3/12600 280.0 1.220 1.115 1.344 0.000 0.075 0.000 3/12600 290.0 1.177 1.076 1.297 0.000 0.072 0.000 3/12600 300.0 1.137 1.039 1.254 0.000 0.070 0.000 3/12600 310.0 1.100 1.006 1.213 0.000 0.067 0.000 3/12600 320.0 1.065 0.974 1.175 0.000 0.065 0.000 3/12600 330.0 1.033 0.944 1.139 0.000 0.063 0.000 3/12600 340.0 1.002 0.916 1.105 0.000 0.061 0.000 3/12600 350.0 0.973 0.890 1.073 0.000 0.060 0.000 3/12600 360.0 0.946 0.865 1.043 0.000 0.058 0.000 3/12600 370.0 0.920 0.841 1.015 0.000 0.056 0.000 3/12600 380.0 0.896 0.819 0.988 0.000 0.055 0.000 3/12600 390.0 0.873 0.798 0.963 0.000 0.053 0.000 3/12600 400.0 0.851 0.778 0.939 0.000 0.052 0.000 3/12600 410.0 0.830 0.759 0.916 0.000 0.051 0.000 3/12600 420.0 0.810 0.741 0.894 0.000 0.049 0.000 3/12600 430.0 0.791 0.724 0.873 0.000 0.048 0.000 3/12600 440.0 0.773 0.707 0.853 0.000 0.047 0.000 3/12600 450.0 0.756 0.691 0.834 0.000 0.046 0.000 3/12600 460.0 0.739 0.676 0.816 0.000 0.045 0.000 3/12600 470.0 0.724 0.662 0.799 0.000 0.044 0.000 3/12600 480.0 0.709 0.648 0.782 0.000 0.043 0.000 3/12600 490.0 0.694 0.635 0.766 0.000 0.042 0.000 3/12600 500.0 0.680 0.622 0.751 0.000 0.041 0.000 3/12600 510.0 0.667 0.610 0.736 0.000 0.041 0.000 3/12600 520.0 0.654 0.598 0.722 0.000 0.040 0.000 3/12600 530.0 0.642 0.587 0.708 0.000 0.039 0.000 3/12600 540.0 0.630 0.576 0.695 0.000 0.038 0.000 3/12600 550.0 0.618 0.565 0.683 0.000 0.038 0.000 3/12600 560.0 0.607 0.555 0.670 0.000 0.037 0.000 3/12600 570.0 0.596 0.546 0.659 0.000 0.036 0.000 3/12600 580.0 0.586 0.536 0.647 0.000 0.036 0.000 3/12600 590.0 0.576 0.527 0.636 0.000 0.035 0.000 3/12600 600.0 0.567 0.518 0.626 0.000 0.034 0.000 3/12600 610.0 0.557 0.510 0.615 0.000 0.034 0.000 3/12600 620.0 0.548 0.501 0.606 0.000 0.033 0.000 3/12600 630.0 0.540 0.494 0.596 0.000 0.033 0.000 3/12600 640.0 0.531 0.486 0.587 0.000 0.032 0.000 3/12600 650.0 0.523 0.478 0.578 0.000 0.032 0.000 3/12600 660.0 0.515 0.471 0.569 0.000 0.031 0.000 3/12600 670.0 0.507 0.464 0.560 0.000 0.031 0.000 3/12600 680.0 0.500 0.457 0.552 0.000 0.030 0.000 3/12600 690.0 0.493 0.451 0.544 0.000 0.030 0.000 3/12600 700.0 0.486 0.444 0.536 0.000 0.029 0.000 3/12600 710.0 0.479 0.438 0.529 0.000 0.029 0.000 3/12600 720.0 0.472 0.432 0.522 0.000 0.029 0.000 3/12600 730.0 0.466 0.426 0.514 0.000 0.028 0.000 3/12600 740.0 0.459 0.420 0.508 0.000 0.028 0.000 3/12600 750.0 0.453 0.415 0.501 0.000 0.027 0.000 3/12600 760.0 0.447 0.409 0.494 0.000 0.027 0.000 3/12600 770.0 0.442 0.404 0.488 0.000 0.027 0.000 3/12600 780.0 0.436 0.399 0.482 0.000 0.026 0.000 3/12600 790.0 0.430 0.394 0.475 0.000 0.026 0.000 3/12600 800.0 0.425 0.389 0.470 0.000 0.026 0.000 3/12600 810.0 0.420 0.384 0.464 0.000 0.025 0.000 3/12600 820.0 0.415 0.379 0.458 0.000 0.025 0.000 3/12600 830.0 0.410 0.375 0.453 0.000 0.025 0.000 3/12600 840.0 0.405 0.370 0.447 0.000 0.024 0.000 3/12600 850.0 0.400 0.366 0.442 0.000 0.024 0.000 3/12600 860.0 0.395 0.362 0.437 0.000 0.024 0.000 3/12600 870.0 0.391 0.357 0.432 0.000 0.024 0.000 3/12600 880.0 0.386 0.353 0.427 0.000 0.023 0.000 3/12600 890.0 0.382 0.349 0.422 0.000 0.023 0.000 3/12600 900.0 0.378 0.346 0.418 0.000 0.023 0.000 3/12600 910.0 0.374 0.342 0.413 0.000 0.023 0.000 3/12600 920.0 0.370 0.338 0.408 0.000 0.022 0.000 3/12600 930.0 0.366 0.334 0.404 0.000 0.022 0.000 3/12600 940.0 0.362 0.331 0.400 0.000 0.022 0.000 3/12600 950.0 0.358 0.327 0.396 0.000 0.022 0.000 3/12600 960.0 0.354 0.324 0.391 0.000 0.021 0.000 3/12600 970.0 0.351 0.321 0.387 0.000 0.021 0.000 3/12600 980.0 0.347 0.317 0.384 0.000 0.021 0.000 3/12600 990.0 0.343 0.314 0.380 0.000 0.021 0.000 3/12600 1000.0 0.340 0.311 0.376 0.000 0.020 0.000 3/12600 Thermal conductivity related properties were written into "kappa-m657.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:48:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|