----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:59:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.690375756343727 2.130639436335915 4.102943143333328 b -3.690375756343720 2.130639436335915 4.102943143333328 c 0.000000000000004 -4.261278872671837 4.102943143333328 Atomic positions (fractional): *1 H 0.25000000000000 0.06319062276150 0.43680937723850 1.008 2 H 0.43680937723850 0.25000000000000 0.06319062276150 1.008 3 H 0.56319062276150 0.75000000000000 0.93680937723850 1.008 4 H 0.93680937723850 0.56319062276150 0.75000000000000 1.008 5 H 0.06319062276150 0.43680937723850 0.25000000000000 1.008 6 H 0.75000000000000 0.93680937723850 0.56319062276150 1.008 *7 F 0.42688187375350 0.75000000000000 0.07311812624650 18.998 8 F 0.92688187375350 0.57311812624650 0.25000000000000 18.998 9 F 0.57311812624650 0.25000000000000 0.92688187375350 18.998 10 F 0.25000000000000 0.92688187375351 0.57311812624650 18.998 *11 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 12 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 13 F 0.75000000000000 0.07311812624650 0.42688187375350 18.998 14 F 0.07311812624650 0.42688187375351 0.75000000000000 18.998 *15 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 16 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.380751512687448 0.000000000000000 0.000000000000000 b -3.690375756343724 6.391918309007753 0.000000000000000 c 0.000000000000000 0.000000000000000 12.308829429999998 Atomic positions (fractional): *1 H 0.66666666666667 0.14652395609483 0.58333333333333 1.008 > 1 2 H 0.85347604390517 0.52014271057183 0.58333333333333 1.008 > 2 3 H 0.47985728942817 0.14652395609483 0.08333333333333 1.008 > 3 4 H 0.85347604390517 0.33333333333333 0.08333333333333 1.008 > 4 5 H 0.47985728942817 0.33333333333333 0.58333333333333 1.008 > 5 6 H 0.66666666666667 0.52014271057183 0.08333333333333 1.008 > 6 7 H 0.33333333333333 0.47985728942817 0.91666666666667 1.008 > 1 8 H 0.52014271057183 0.85347604390517 0.91666666666667 1.008 > 2 9 H 0.14652395609483 0.47985728942817 0.41666666666667 1.008 > 3 10 H 0.52014271057183 0.66666666666667 0.41666666666667 1.008 > 4 11 H 0.14652395609483 0.66666666666667 0.91666666666667 1.008 > 5 12 H 0.33333333333333 0.85347604390517 0.41666666666667 1.008 > 6 13 H 0.00000000000000 0.81319062276150 0.25000000000000 1.008 > 1 14 H 0.18680937723850 0.18680937723850 0.25000000000000 1.008 > 2 15 H 0.81319062276150 0.81319062276150 0.75000000000000 1.008 > 3 16 H 0.18680937723850 0.00000000000000 0.75000000000000 1.008 > 4 17 H 0.81319062276150 0.00000000000000 0.25000000000000 1.008 > 5 18 H 0.00000000000000 0.18680937723850 0.75000000000000 1.008 > 6 *19 F 0.67688187375350 0.67688187375350 0.75000000000000 18.998 > 7 20 F 0.01021520708684 0.66666666666667 0.91666666666667 18.998 > 8 21 F 0.65645145957983 0.98978479291316 0.91666666666667 18.998 > 9 22 F 0.33333333333333 0.34354854042017 0.91666666666667 18.998 > 10 *23 F 0.66666666666667 0.33333333333333 0.58333333333333 18.998 > 11 24 F 0.66666666666667 0.33333333333333 0.08333333333333 18.998 > 12 25 F 0.00000000000000 0.32311812624650 0.75000000000000 18.998 > 13 26 F 0.32311812624650 0.00000000000000 0.75000000000000 18.998 > 14 27 F 0.34354854042017 0.01021520708684 0.08333333333333 18.998 > 7 28 F 0.67688187375350 0.00000000000000 0.25000000000000 18.998 > 8 29 F 0.32311812624650 0.32311812624650 0.25000000000000 18.998 > 9 30 F 0.00000000000000 0.67688187375350 0.25000000000000 18.998 > 10 31 F 0.33333333333333 0.66666666666667 0.91666666666667 18.998 > 11 32 F 0.33333333333333 0.66666666666667 0.41666666666667 18.998 > 12 33 F 0.66666666666667 0.65645145957983 0.08333333333333 18.998 > 13 34 F 0.98978479291316 0.33333333333333 0.08333333333333 18.998 > 14 35 F 0.01021520708684 0.34354854042017 0.41666666666667 18.998 > 7 36 F 0.34354854042017 0.33333333333333 0.58333333333333 18.998 > 8 37 F 0.98978479291316 0.65645145957983 0.58333333333333 18.998 > 9 38 F 0.66666666666667 0.01021520708684 0.58333333333333 18.998 > 10 39 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 11 40 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 12 41 F 0.33333333333333 0.98978479291316 0.41666666666667 18.998 > 13 42 F 0.65645145957983 0.66666666666667 0.41666666666667 18.998 > 14 *43 K 0.66666666666667 0.33333333333333 0.83333333333333 39.098 > 15 44 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 16 45 K 0.33333333333333 0.66666666666667 0.16666666666667 39.098 > 15 46 K 0.66666666666667 0.33333333333333 0.33333333333333 39.098 > 16 47 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 15 48 K 0.33333333333333 0.66666666666667 0.66666666666667 39.098 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.380751512687448 0.000000000000000 0.000000000000000 b -3.690375756343724 6.391918309007753 0.000000000000000 c 0.000000000000000 0.000000000000000 12.308829429999998 Atomic positions (fractional): *1 H 0.66666666666667 0.14652395609483 0.58333333333333 1.008 > 1 2 H 0.85347604390517 0.52014271057183 0.58333333333333 1.008 > 2 3 H 0.47985728942817 0.14652395609483 0.08333333333333 1.008 > 3 4 H 0.85347604390517 0.33333333333333 0.08333333333333 1.008 > 4 5 H 0.47985728942817 0.33333333333333 0.58333333333333 1.008 > 5 6 H 0.66666666666667 0.52014271057183 0.08333333333333 1.008 > 6 7 H 0.33333333333333 0.47985728942817 0.91666666666667 1.008 > 1 8 H 0.52014271057183 0.85347604390517 0.91666666666667 1.008 > 2 9 H 0.14652395609483 0.47985728942817 0.41666666666667 1.008 > 3 10 H 0.52014271057183 0.66666666666667 0.41666666666667 1.008 > 4 11 H 0.14652395609483 0.66666666666667 0.91666666666667 1.008 > 5 12 H 0.33333333333333 0.85347604390517 0.41666666666667 1.008 > 6 13 H 0.00000000000000 0.81319062276150 0.25000000000000 1.008 > 1 14 H 0.18680937723850 0.18680937723850 0.25000000000000 1.008 > 2 15 H 0.81319062276150 0.81319062276150 0.75000000000000 1.008 > 3 16 H 0.18680937723850 0.00000000000000 0.75000000000000 1.008 > 4 17 H 0.81319062276150 0.00000000000000 0.25000000000000 1.008 > 5 18 H 0.00000000000000 0.18680937723850 0.75000000000000 1.008 > 6 *19 F 0.67688187375350 0.67688187375350 0.75000000000000 18.998 > 7 20 F 0.01021520708684 0.66666666666667 0.91666666666667 18.998 > 8 21 F 0.65645145957983 0.98978479291316 0.91666666666667 18.998 > 9 22 F 0.33333333333333 0.34354854042017 0.91666666666667 18.998 > 10 *23 F 0.66666666666667 0.33333333333333 0.58333333333333 18.998 > 11 24 F 0.66666666666667 0.33333333333333 0.08333333333333 18.998 > 12 25 F 0.00000000000000 0.32311812624650 0.75000000000000 18.998 > 13 26 F 0.32311812624650 0.00000000000000 0.75000000000000 18.998 > 14 27 F 0.34354854042017 0.01021520708684 0.08333333333333 18.998 > 7 28 F 0.67688187375350 0.00000000000000 0.25000000000000 18.998 > 8 29 F 0.32311812624650 0.32311812624650 0.25000000000000 18.998 > 9 30 F 0.00000000000000 0.67688187375350 0.25000000000000 18.998 > 10 31 F 0.33333333333333 0.66666666666667 0.91666666666667 18.998 > 11 32 F 0.33333333333333 0.66666666666667 0.41666666666667 18.998 > 12 33 F 0.66666666666667 0.65645145957983 0.08333333333333 18.998 > 13 34 F 0.98978479291316 0.33333333333333 0.08333333333333 18.998 > 14 35 F 0.01021520708684 0.34354854042017 0.41666666666667 18.998 > 7 36 F 0.34354854042017 0.33333333333333 0.58333333333333 18.998 > 8 37 F 0.98978479291316 0.65645145957983 0.58333333333333 18.998 > 9 38 F 0.66666666666667 0.01021520708684 0.58333333333333 18.998 > 10 39 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 11 40 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 12 41 F 0.33333333333333 0.98978479291316 0.41666666666667 18.998 > 13 42 F 0.65645145957983 0.66666666666667 0.41666666666667 18.998 > 14 *43 K 0.66666666666667 0.33333333333333 0.83333333333333 39.098 > 15 44 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 16 45 K 0.33333333333333 0.66666666666667 0.16666666666667 39.098 > 15 46 K 0.66666666666667 0.33333333333333 0.33333333333333 39.098 > 16 47 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 15 48 K 0.33333333333333 0.66666666666667 0.66666666666667 39.098 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.8400484 0.0000000 0.0000000 0.0000000 1.8400484 0.0000000 0.0000000 0.0000000 1.6985719 -------------------------- Born effective charges -------------------------- 1 H 0.6809513 -0.5586975 0.0020336 -0.5586975 1.3260795 0.0011741 0.0076705 0.0044285 0.3889966 2 H 0.6809513 0.5586975 -0.0020336 0.5586975 1.3260795 0.0011741 -0.0076705 0.0044285 0.3889966 3 H 0.6809513 0.5586975 -0.0020336 0.5586975 1.3260795 0.0011741 -0.0076705 0.0044285 0.3889966 4 H 1.6486436 -0.0000000 -0.0000000 0.0000000 0.3583871 -0.0023482 -0.0000000 -0.0088571 0.3889966 5 H 1.6486436 -0.0000000 -0.0000000 0.0000000 0.3583871 -0.0023482 -0.0000000 -0.0088571 0.3889966 6 H 0.6809513 -0.5586975 0.0020336 -0.5586975 1.3260795 0.0011741 0.0076705 0.0044285 0.3889966 7 F -0.7974113 -0.2508825 -0.0355448 -0.2508825 -1.0871054 0.0205218 -0.0324152 0.0187149 -0.5670812 8 F -1.2319525 -0.0000000 -0.0000000 0.0000000 -0.6525642 -0.0410436 -0.0000000 -0.0374299 -0.5670812 9 F -0.7974113 -0.2508825 -0.0355448 -0.2508825 -1.0871054 0.0205218 -0.0324152 0.0187149 -0.5670812 10 F -0.7974113 0.2508825 0.0355448 0.2508825 -1.0871054 0.0205218 0.0324152 0.0187149 -0.5670812 11 F -1.3745057 -0.0000000 0.0000000 0.0000000 -1.3745057 -0.0000000 -0.0000000 -0.0000000 -0.5864333 12 F -1.3745057 -0.0000000 0.0000000 0.0000000 -1.3745057 -0.0000000 -0.0000000 -0.0000000 -0.5864333 13 F -0.7974113 0.2508825 0.0355448 0.2508825 -1.0871054 0.0205218 0.0324152 0.0187149 -0.5670812 14 F -1.2319525 -0.0000000 -0.0000000 0.0000000 -0.6525642 -0.0410436 -0.0000000 -0.0374299 -0.5670812 15 K 1.1907346 0.0420359 0.0000000 -0.0420359 1.1907346 -0.0000000 -0.0000000 -0.0000000 1.1206870 16 K 1.1907346 -0.0420359 0.0000000 0.0420359 1.1907346 -0.0000000 -0.0000000 -0.0000000 1.1206870 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 4368/4368 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 326 Number of blocks in projector: 181 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 153 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 53 Use standard eigh solver. Tree of FC basis block matrices: - (326, 311), data: False |-- (53, 49), data: True |-- (120, 116), data: True |-- (153, 146), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.085 Solver_block: 160 / 160 - Time: 0.072 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.161 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 144/144 Permutation basis: 4368/4368 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 326 Number of blocks in projector: 181 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 153 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 120 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 53 Use standard eigh solver. Tree of FC basis block matrices: - (326, 311), data: False |-- (53, 49), data: True |-- (120, 116), data: True |-- (153, 146), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:59:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:59:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.690375756343727 2.130639436335915 4.102943143333328 b -3.690375756343720 2.130639436335915 4.102943143333328 c 0.000000000000004 -4.261278872671837 4.102943143333328 Atomic positions (fractional): 1 H 0.25000000000000 0.06319062276150 0.43680937723850 1.008 2 H 0.43680937723850 0.25000000000000 0.06319062276150 1.008 3 H 0.56319062276150 0.75000000000000 0.93680937723850 1.008 4 H 0.93680937723850 0.56319062276150 0.75000000000000 1.008 5 H 0.06319062276150 0.43680937723850 0.25000000000000 1.008 6 H 0.75000000000000 0.93680937723850 0.56319062276150 1.008 7 F 0.42688187375350 0.75000000000000 0.07311812624650 18.998 8 F 0.92688187375350 0.57311812624650 0.25000000000000 18.998 9 F 0.57311812624650 0.25000000000000 0.92688187375350 18.998 10 F 0.25000000000000 0.92688187375351 0.57311812624650 18.998 11 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 12 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 13 F 0.75000000000000 0.07311812624650 0.42688187375350 18.998 14 F 0.07311812624650 0.42688187375351 0.75000000000000 18.998 15 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 16 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.380751512687448 0.000000000000000 0.000000000000000 b -3.690375756343724 6.391918309007753 0.000000000000000 c 0.000000000000000 0.000000000000000 12.308829429999998 Atomic positions (fractional): 1 H 0.66666666666667 0.14652395609483 0.58333333333333 1.008 > 1 2 H 0.85347604390517 0.52014271057183 0.58333333333333 1.008 > 2 3 H 0.47985728942817 0.14652395609483 0.08333333333333 1.008 > 3 4 H 0.85347604390517 0.33333333333333 0.08333333333333 1.008 > 4 5 H 0.47985728942817 0.33333333333333 0.58333333333333 1.008 > 5 6 H 0.66666666666667 0.52014271057183 0.08333333333333 1.008 > 6 7 H 0.33333333333333 0.47985728942817 0.91666666666667 1.008 > 1 8 H 0.52014271057183 0.85347604390517 0.91666666666667 1.008 > 2 9 H 0.14652395609483 0.47985728942817 0.41666666666667 1.008 > 3 10 H 0.52014271057183 0.66666666666667 0.41666666666667 1.008 > 4 11 H 0.14652395609483 0.66666666666667 0.91666666666667 1.008 > 5 12 H 0.33333333333333 0.85347604390517 0.41666666666667 1.008 > 6 13 H 0.00000000000000 0.81319062276150 0.25000000000000 1.008 > 1 14 H 0.18680937723850 0.18680937723850 0.25000000000000 1.008 > 2 15 H 0.81319062276150 0.81319062276150 0.75000000000000 1.008 > 3 16 H 0.18680937723850 0.00000000000000 0.75000000000000 1.008 > 4 17 H 0.81319062276150 0.00000000000000 0.25000000000000 1.008 > 5 18 H 0.00000000000000 0.18680937723850 0.75000000000000 1.008 > 6 19 F 0.67688187375350 0.67688187375350 0.75000000000000 18.998 > 19 20 F 0.01021520708684 0.66666666666667 0.91666666666667 18.998 > 20 21 F 0.65645145957983 0.98978479291316 0.91666666666667 18.998 > 21 22 F 0.33333333333333 0.34354854042017 0.91666666666667 18.998 > 22 23 F 0.66666666666667 0.33333333333333 0.58333333333333 18.998 > 23 24 F 0.66666666666667 0.33333333333333 0.08333333333333 18.998 > 24 25 F 0.00000000000000 0.32311812624650 0.75000000000000 18.998 > 25 26 F 0.32311812624650 0.00000000000000 0.75000000000000 18.998 > 26 27 F 0.34354854042017 0.01021520708684 0.08333333333333 18.998 > 19 28 F 0.67688187375350 0.00000000000000 0.25000000000000 18.998 > 20 29 F 0.32311812624650 0.32311812624650 0.25000000000000 18.998 > 21 30 F 0.00000000000000 0.67688187375350 0.25000000000000 18.998 > 22 31 F 0.33333333333333 0.66666666666667 0.91666666666667 18.998 > 23 32 F 0.33333333333333 0.66666666666667 0.41666666666667 18.998 > 24 33 F 0.66666666666667 0.65645145957983 0.08333333333333 18.998 > 25 34 F 0.98978479291316 0.33333333333333 0.08333333333333 18.998 > 26 35 F 0.01021520708684 0.34354854042017 0.41666666666667 18.998 > 19 36 F 0.34354854042017 0.33333333333333 0.58333333333333 18.998 > 20 37 F 0.98978479291316 0.65645145957983 0.58333333333333 18.998 > 21 38 F 0.66666666666667 0.01021520708684 0.58333333333333 18.998 > 22 39 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 23 40 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 24 41 F 0.33333333333333 0.98978479291316 0.41666666666667 18.998 > 25 42 F 0.65645145957983 0.66666666666667 0.41666666666667 18.998 > 26 43 K 0.66666666666667 0.33333333333333 0.83333333333333 39.098 > 43 44 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 44 45 K 0.33333333333333 0.66666666666667 0.16666666666667 39.098 > 43 46 K 0.66666666666667 0.33333333333333 0.33333333333333 39.098 > 44 47 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 43 48 K 0.33333333333333 0.66666666666667 0.66666666666667 39.098 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.8400484 0.0000000 0.0000000 0.0000000 1.8400484 0.0000000 0.0000000 0.0000000 1.6985719 -------------------------- Born effective charges -------------------------- 1 H 0.6809513 -0.5586975 0.0020336 -0.5586975 1.3260795 0.0011741 0.0076705 0.0044285 0.3889966 2 H 0.6809513 0.5586975 -0.0020336 0.5586975 1.3260795 0.0011741 -0.0076705 0.0044285 0.3889966 3 H 0.6809513 0.5586975 -0.0020336 0.5586975 1.3260795 0.0011741 -0.0076705 0.0044285 0.3889966 4 H 1.6486436 -0.0000000 -0.0000000 0.0000000 0.3583871 -0.0023482 -0.0000000 -0.0088571 0.3889966 5 H 1.6486436 -0.0000000 -0.0000000 0.0000000 0.3583871 -0.0023482 -0.0000000 -0.0088571 0.3889966 6 H 0.6809513 -0.5586975 0.0020336 -0.5586975 1.3260795 0.0011741 0.0076705 0.0044285 0.3889966 7 F -0.7974113 -0.2508825 -0.0355448 -0.2508825 -1.0871054 0.0205218 -0.0324152 0.0187149 -0.5670812 8 F -1.2319525 -0.0000000 -0.0000000 0.0000000 -0.6525642 -0.0410436 -0.0000000 -0.0374299 -0.5670812 9 F -0.7974113 -0.2508825 -0.0355448 -0.2508825 -1.0871054 0.0205218 -0.0324152 0.0187149 -0.5670812 10 F -0.7974113 0.2508825 0.0355448 0.2508825 -1.0871054 0.0205218 0.0324152 0.0187149 -0.5670812 11 F -1.3745057 -0.0000000 0.0000000 0.0000000 -1.3745057 -0.0000000 -0.0000000 -0.0000000 -0.5864333 12 F -1.3745057 -0.0000000 0.0000000 0.0000000 -1.3745057 -0.0000000 -0.0000000 -0.0000000 -0.5864333 13 F -0.7974113 0.2508825 0.0355448 0.2508825 -1.0871054 0.0205218 0.0324152 0.0187149 -0.5670812 14 F -1.2319525 -0.0000000 -0.0000000 0.0000000 -0.6525642 -0.0410436 -0.0000000 -0.0374299 -0.5670812 15 K 1.1907346 0.0420359 0.0000000 -0.0420359 1.1907346 -0.0000000 -0.0000000 -0.0000000 1.1206870 16 K 1.1907346 -0.0420359 0.0000000 0.0420359 1.1907346 -0.0000000 -0.0000000 -0.0000000 1.1206870 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 23, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:59:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:59:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.690375756343727 2.130639436335915 4.102943143333328 b -3.690375756343720 2.130639436335915 4.102943143333328 c 0.000000000000004 -4.261278872671837 4.102943143333328 Atomic positions (fractional): 1 H 0.25000000000000 0.06319062276150 0.43680937723850 1.008 2 H 0.43680937723850 0.25000000000000 0.06319062276150 1.008 3 H 0.56319062276150 0.75000000000000 0.93680937723850 1.008 4 H 0.93680937723850 0.56319062276150 0.75000000000000 1.008 5 H 0.06319062276150 0.43680937723850 0.25000000000000 1.008 6 H 0.75000000000000 0.93680937723850 0.56319062276150 1.008 7 F 0.42688187375350 0.75000000000000 0.07311812624650 18.998 8 F 0.92688187375350 0.57311812624650 0.25000000000000 18.998 9 F 0.57311812624650 0.25000000000000 0.92688187375350 18.998 10 F 0.25000000000000 0.92688187375351 0.57311812624650 18.998 11 F 0.25000000000000 0.25000000000000 0.25000000000000 18.998 12 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 13 F 0.75000000000000 0.07311812624650 0.42688187375350 18.998 14 F 0.07311812624650 0.42688187375351 0.75000000000000 18.998 15 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 16 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.380751512687448 0.000000000000000 0.000000000000000 b -3.690375756343724 6.391918309007753 0.000000000000000 c 0.000000000000000 0.000000000000000 12.308829429999998 Atomic positions (fractional): 1 H 0.66666666666667 0.14652395609483 0.58333333333333 1.008 > 1 2 H 0.85347604390517 0.52014271057183 0.58333333333333 1.008 > 2 3 H 0.47985728942817 0.14652395609483 0.08333333333333 1.008 > 3 4 H 0.85347604390517 0.33333333333333 0.08333333333333 1.008 > 4 5 H 0.47985728942817 0.33333333333333 0.58333333333333 1.008 > 5 6 H 0.66666666666667 0.52014271057183 0.08333333333333 1.008 > 6 7 H 0.33333333333333 0.47985728942817 0.91666666666667 1.008 > 1 8 H 0.52014271057183 0.85347604390517 0.91666666666667 1.008 > 2 9 H 0.14652395609483 0.47985728942817 0.41666666666667 1.008 > 3 10 H 0.52014271057183 0.66666666666667 0.41666666666667 1.008 > 4 11 H 0.14652395609483 0.66666666666667 0.91666666666667 1.008 > 5 12 H 0.33333333333333 0.85347604390517 0.41666666666667 1.008 > 6 13 H 0.00000000000000 0.81319062276150 0.25000000000000 1.008 > 1 14 H 0.18680937723850 0.18680937723850 0.25000000000000 1.008 > 2 15 H 0.81319062276150 0.81319062276150 0.75000000000000 1.008 > 3 16 H 0.18680937723850 0.00000000000000 0.75000000000000 1.008 > 4 17 H 0.81319062276150 0.00000000000000 0.25000000000000 1.008 > 5 18 H 0.00000000000000 0.18680937723850 0.75000000000000 1.008 > 6 19 F 0.67688187375350 0.67688187375350 0.75000000000000 18.998 > 19 20 F 0.01021520708684 0.66666666666667 0.91666666666667 18.998 > 20 21 F 0.65645145957983 0.98978479291316 0.91666666666667 18.998 > 21 22 F 0.33333333333333 0.34354854042017 0.91666666666667 18.998 > 22 23 F 0.66666666666667 0.33333333333333 0.58333333333333 18.998 > 23 24 F 0.66666666666667 0.33333333333333 0.08333333333333 18.998 > 24 25 F 0.00000000000000 0.32311812624650 0.75000000000000 18.998 > 25 26 F 0.32311812624650 0.00000000000000 0.75000000000000 18.998 > 26 27 F 0.34354854042017 0.01021520708684 0.08333333333333 18.998 > 19 28 F 0.67688187375350 0.00000000000000 0.25000000000000 18.998 > 20 29 F 0.32311812624650 0.32311812624650 0.25000000000000 18.998 > 21 30 F 0.00000000000000 0.67688187375350 0.25000000000000 18.998 > 22 31 F 0.33333333333333 0.66666666666667 0.91666666666667 18.998 > 23 32 F 0.33333333333333 0.66666666666667 0.41666666666667 18.998 > 24 33 F 0.66666666666667 0.65645145957983 0.08333333333333 18.998 > 25 34 F 0.98978479291316 0.33333333333333 0.08333333333333 18.998 > 26 35 F 0.01021520708684 0.34354854042017 0.41666666666667 18.998 > 19 36 F 0.34354854042017 0.33333333333333 0.58333333333333 18.998 > 20 37 F 0.98978479291316 0.65645145957983 0.58333333333333 18.998 > 21 38 F 0.66666666666667 0.01021520708684 0.58333333333333 18.998 > 22 39 F 0.00000000000000 0.00000000000000 0.25000000000000 18.998 > 23 40 F 0.00000000000000 0.00000000000000 0.75000000000000 18.998 > 24 41 F 0.33333333333333 0.98978479291316 0.41666666666667 18.998 > 25 42 F 0.65645145957983 0.66666666666667 0.41666666666667 18.998 > 26 43 K 0.66666666666667 0.33333333333333 0.83333333333333 39.098 > 43 44 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 44 45 K 0.33333333333333 0.66666666666667 0.16666666666667 39.098 > 43 46 K 0.66666666666667 0.33333333333333 0.33333333333333 39.098 > 44 47 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 43 48 K 0.33333333333333 0.66666666666667 0.66666666666667 39.098 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 1.8400484 0.0000000 0.0000000 0.0000000 1.8400484 0.0000000 0.0000000 0.0000000 1.6985719 -------------------------- Born effective charges -------------------------- 1 H 0.6809513 -0.5586975 0.0020336 -0.5586975 1.3260795 0.0011741 0.0076705 0.0044285 0.3889966 2 H 0.6809513 0.5586975 -0.0020336 0.5586975 1.3260795 0.0011741 -0.0076705 0.0044285 0.3889966 3 H 0.6809513 0.5586975 -0.0020336 0.5586975 1.3260795 0.0011741 -0.0076705 0.0044285 0.3889966 4 H 1.6486436 -0.0000000 -0.0000000 0.0000000 0.3583871 -0.0023482 -0.0000000 -0.0088571 0.3889966 5 H 1.6486436 -0.0000000 -0.0000000 0.0000000 0.3583871 -0.0023482 -0.0000000 -0.0088571 0.3889966 6 H 0.6809513 -0.5586975 0.0020336 -0.5586975 1.3260795 0.0011741 0.0076705 0.0044285 0.3889966 7 F -0.7974113 -0.2508825 -0.0355448 -0.2508825 -1.0871054 0.0205218 -0.0324152 0.0187149 -0.5670812 8 F -1.2319525 -0.0000000 -0.0000000 0.0000000 -0.6525642 -0.0410436 -0.0000000 -0.0374299 -0.5670812 9 F -0.7974113 -0.2508825 -0.0355448 -0.2508825 -1.0871054 0.0205218 -0.0324152 0.0187149 -0.5670812 10 F -0.7974113 0.2508825 0.0355448 0.2508825 -1.0871054 0.0205218 0.0324152 0.0187149 -0.5670812 11 F -1.3745057 -0.0000000 0.0000000 0.0000000 -1.3745057 -0.0000000 -0.0000000 -0.0000000 -0.5864333 12 F -1.3745057 -0.0000000 0.0000000 0.0000000 -1.3745057 -0.0000000 -0.0000000 -0.0000000 -0.5864333 13 F -0.7974113 0.2508825 0.0355448 0.2508825 -1.0871054 0.0205218 0.0324152 0.0187149 -0.5670812 14 F -1.2319525 -0.0000000 -0.0000000 0.0000000 -0.6525642 -0.0410436 -0.0000000 -0.0374299 -0.5670812 15 K 1.1907346 0.0420359 0.0000000 -0.0420359 1.1907346 -0.0000000 -0.0000000 -0.0000000 1.1206870 16 K 1.1907346 -0.0420359 0.0000000 0.0420359 1.1907346 -0.0000000 -0.0000000 -0.0000000 1.1206870 ---------------------------------------------------------------------------- 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 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] 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: 0.72, Number of G-points: 311, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/85) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 85 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 1.502 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.549 ( 0.000 0.000 0.000) 0.000 2.549 ( 0.000 0.000 0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.867 ( 0.000 0.000 0.000) 0.000 2.867 ( 0.000 0.000 0.000) 0.000 3.513 ( 0.000 0.000 0.000) 0.000 3.513 ( 0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.608 ( 0.000 0.000 0.000) 0.000 4.608 ( 0.000 0.000 0.000) 0.000 4.743 ( 0.000 0.000 0.000) 0.000 5.182 ( 0.000 0.000 0.000) 0.000 5.721 ( 0.000 0.000 0.000) 0.000 5.721 ( 0.000 0.000 0.000) 0.000 10.062 ( 0.000 0.000 0.000) 0.000 10.071 ( 0.000 0.000 0.000) 0.000 12.944 ( 0.000 0.000 0.000) 0.000 12.944 ( 0.000 0.000 0.000) 0.000 13.248 ( 0.000 0.000 0.000) 0.000 13.248 ( 0.000 0.000 0.000) 0.000 25.880 ( 0.000 0.000 0.000) 0.000 27.241 ( 0.000 0.000 0.000) 0.000 27.954 ( 0.000 0.000 0.000) 0.000 27.954 ( 0.000 0.000 0.000) 0.000 29.008 ( 0.000 0.000 0.000) 0.000 29.056 ( 0.000 0.000 0.000) 0.000 29.344 ( 0.000 0.000 0.000) 0.000 29.344 ( 0.000 0.000 0.000) 0.000 31.451 ( 0.000 0.000 0.000) 0.000 31.451 ( 0.000 0.000 0.000) 0.000 31.617 ( 0.000 0.000 0.000) 0.000 31.617 ( 0.000 0.000 0.000) 0.000 77.929 ( 0.000 0.000 0.000) 0.000 77.929 ( 0.000 0.000 0.000) 0.000 78.242 ( 0.000 0.000 0.000) 0.000 78.242 ( 0.000 0.000 0.000) 0.000 89.046 ( 0.000 0.000 0.000) 0.000 90.662 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/85) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( 12.973 7.490 5.480) 15.951 0.348 ( 14.682 8.477 5.896) 17.949 0.894 ( 39.720 22.932 7.404) 46.459 1.638 ( -5.934 -3.426 15.662) 17.095 1.783 ( -1.596 -0.922 -0.068) 1.845 1.870 ( 1.152 0.665 -0.783) 1.544 1.978 ( 3.949 2.280 -2.582) 5.240 2.245 ( -10.422 -6.017 28.028) 30.503 2.464 ( -9.334 -5.389 -3.590) 11.360 2.544 ( -5.512 -3.182 -2.268) 6.757 2.548 ( -2.071 -1.196 3.663) 4.375 2.768 ( -1.339 -0.773 0.985) 1.834 2.808 ( -5.222 -3.015 -2.221) 6.425 2.846 ( -1.563 -0.902 2.661) 3.215 3.532 ( 2.670 1.542 -3.055) 4.341 3.634 ( 7.971 4.602 2.709) 9.595 4.341 ( -10.528 -6.078 7.914) 14.505 4.430 ( -6.353 -3.668 -14.206) 15.988 4.670 ( 6.625 3.825 -6.141) 9.810 4.729 ( 0.342 0.198 4.207) 4.225 5.037 ( -1.159 -0.669 12.437) 12.509 5.233 ( 4.995 2.884 -0.170) 5.771 5.705 ( -0.900 -0.520 -1.558) 1.873 6.311 ( 1.911 1.103 -13.123) 13.307 10.075 ( 0.543 0.314 -0.096) 0.635 10.083 ( 2.147 1.239 -0.383) 2.508 12.938 ( -0.744 -0.429 0.456) 0.972 13.216 ( -1.475 -0.851 -3.454) 3.851 13.264 ( 1.025 0.592 1.097) 1.614 13.592 ( 11.191 6.461 -25.052) 28.189 25.966 ( -1.138 -0.657 9.696) 9.785 27.159 ( -7.143 -4.124 -0.531) 8.265 28.026 ( 6.051 3.493 0.574) 7.010 28.048 ( 3.835 2.214 -2.602) 5.136 29.013 ( 0.333 0.193 0.329) 0.506 29.323 ( -24.019 -13.868 49.986) 57.165 29.335 ( -0.554 -0.320 -0.724) 0.966 29.340 ( -0.076 -0.044 -0.746) 0.751 31.452 ( 0.931 0.538 -1.611) 1.937 31.613 ( -0.275 -0.159 -0.151) 0.352 31.637 ( 1.014 0.585 2.042) 2.354 32.150 ( 3.095 1.787 -10.794) 11.370 77.934 ( 0.916 0.529 -0.701) 1.269 78.230 ( -0.164 -0.095 -2.232) 2.240 78.341 ( 6.583 3.801 7.211) 10.478 82.851 ( 73.219 42.273 -212.582) 228.777 89.154 ( 12.731 7.351 -5.670) 15.757 90.634 ( -3.250 -1.876 0.882) 3.855 ======================= Grid point 2 (3/85) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 12.253 7.074 5.375) 15.135 0.694 ( 14.539 8.394 5.381) 17.629 1.667 ( 1.568 0.905 5.279) 5.581 1.684 ( 28.907 16.689 6.022) 33.918 1.739 ( -2.782 -1.606 -0.379) 3.234 1.875 ( 0.176 0.102 -2.022) 2.033 2.036 ( 2.419 1.397 -0.146) 2.798 2.196 ( -10.688 -6.171 -2.243) 12.544 2.319 ( -1.349 -0.779 10.463) 10.579 2.448 ( -2.865 -1.654 -1.730) 3.733 2.496 ( -7.121 -4.111 7.305) 10.999 2.727 ( 1.593 0.920 -1.041) 2.114 2.737 ( -2.270 -1.310 0.344) 2.643 2.844 ( -1.834 -1.059 3.059) 3.720 3.526 ( -1.230 -0.710 -4.636) 4.849 3.797 ( 4.038 2.332 4.667) 6.598 4.148 ( -8.081 -4.665 -13.160) 16.132 4.197 ( -10.294 -5.944 6.914) 13.752 4.729 ( 4.282 2.472 -4.994) 7.027 4.759 ( -1.283 -0.741 5.117) 5.328 5.132 ( 1.731 0.999 6.476) 6.777 5.362 ( 7.533 4.349 -0.679) 8.725 5.658 ( -1.514 -0.874 -2.987) 3.461 6.203 ( -3.660 -2.113 -6.155) 7.466 10.092 ( 1.241 0.717 -0.003) 1.433 10.131 ( 2.858 1.650 -0.701) 3.374 12.925 ( -1.113 -0.643 1.061) 1.667 13.138 ( -2.269 -1.310 -4.910) 5.565 13.307 ( 1.735 1.002 2.141) 2.932 13.583 ( 4.045 2.336 -11.041) 11.989 26.059 ( 3.487 2.013 5.514) 6.827 26.979 ( -9.653 -5.573 -0.677) 11.167 28.122 ( 3.923 2.265 1.433) 4.751 28.169 ( 7.113 4.107 0.141) 8.215 29.027 ( 0.751 0.434 0.142) 0.879 29.278 ( -12.885 -7.439 22.392) 26.885 29.312 ( -0.801 -0.463 -0.963) 1.335 29.328 ( -0.120 -0.069 -1.384) 1.391 31.462 ( 1.640 0.947 -1.892) 2.677 31.602 ( -0.661 -0.382 -0.255) 0.804 31.690 ( 1.957 1.130 2.842) 3.631 32.100 ( -0.691 -0.399 -5.573) 5.630 77.955 ( 1.195 0.690 0.488) 1.463 78.197 ( -0.311 -0.180 -3.996) 4.012 78.635 ( 13.454 7.767 13.116) 20.332 82.239 ( 7.496 4.328 -99.052) 99.430 89.417 ( 18.896 10.910 -8.684) 23.484 90.550 ( -6.415 -3.704 2.115) 7.704 ======================= Grid point 3 (4/85) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 10.770 6.218 5.048) 13.422 1.017 ( 12.920 7.460 3.898) 15.420 1.658 ( -4.268 -2.464 -0.712) 4.979 1.708 ( 0.933 0.539 2.625) 2.838 1.849 ( 0.325 0.187 -2.597) 2.624 2.046 ( -0.556 -0.321 2.225) 2.316 2.055 ( -2.793 -1.612 -0.932) 3.357 2.174 ( -9.001 -5.197 2.821) 10.769 2.204 ( 10.054 5.805 1.762) 11.743 2.422 ( 1.632 0.942 1.208) 2.238 2.575 ( 6.839 3.948 -1.740) 8.086 2.684 ( -3.250 -1.876 0.159) 3.756 2.815 ( -3.439 -1.986 1.981) 4.438 2.930 ( 14.810 8.551 10.209) 19.916 3.342 ( -12.023 -6.942 -6.427) 15.299 3.870 ( -2.467 -1.424 8.398) 8.868 3.940 ( -0.016 -0.009 -12.792) 12.792 4.044 ( -9.700 -5.600 2.339) 11.442 4.758 ( 2.630 1.519 -3.691) 4.780 4.774 ( -1.362 -0.786 4.140) 4.429 5.220 ( 1.661 0.959 5.767) 6.078 5.467 ( 2.303 1.330 -3.540) 4.427 5.632 ( 3.420 1.975 -1.609) 4.264 6.063 ( -5.824 -3.362 -3.419) 7.544 10.124 ( 1.753 1.012 0.298) 2.046 10.174 ( 1.863 1.076 -0.885) 2.326 12.917 ( -0.867 -0.501 1.907) 2.154 13.047 ( -2.112 -1.220 -4.849) 5.428 13.369 ( 1.946 1.123 3.110) 3.837 13.553 ( 1.059 0.612 -6.931) 7.038 26.200 ( 6.227 3.595 3.867) 8.164 26.773 ( -9.926 -5.731 -0.943) 11.501 28.222 ( 3.599 2.078 3.135) 5.206 28.292 ( 5.138 2.967 -1.115) 6.037 29.047 ( 1.722 0.994 -1.010) 2.230 29.213 ( -9.077 -5.240 12.281) 16.145 29.291 ( -0.591 -0.341 -0.376) 0.779 29.311 ( -0.134 -0.077 -1.693) 1.700 31.484 ( 2.009 1.160 -1.307) 2.663 31.582 ( -1.167 -0.674 -0.234) 1.368 31.763 ( 2.704 1.561 2.892) 4.256 32.025 ( -2.369 -1.367 -3.879) 4.746 77.990 ( 1.068 0.617 2.311) 2.620 78.148 ( -0.449 -0.259 -4.933) 4.960 79.116 ( 19.729 11.390 19.534) 30.009 81.424 ( -15.801 -9.123 -60.156) 62.862 89.723 ( 19.041 10.993 -9.071) 23.784 90.416 ( -9.569 -5.525 3.840) 11.698 ======================= Grid point 4 (5/85) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 7.570 4.371 4.044) 9.632 1.218 ( 2.907 1.679 -0.500) 3.394 1.627 ( 3.777 2.181 0.296) 4.371 1.735 ( -2.142 -1.237 2.338) 3.404 1.844 ( 0.419 0.242 -1.320) 1.406 1.910 ( -9.073 -5.238 -2.666) 10.810 2.027 ( 0.658 0.380 -1.291) 1.498 2.043 ( -2.063 -1.191 2.037) 3.134 2.444 ( 7.175 4.143 4.563) 9.458 2.552 ( 5.808 3.353 -0.360) 6.716 2.622 ( -0.035 -0.020 4.657) 4.657 2.666 ( 5.540 3.199 -3.777) 7.429 2.747 ( -4.227 -2.440 0.840) 4.953 2.933 ( -17.077 -9.859 -4.918) 20.323 3.423 ( 19.939 11.512 4.509) 23.461 3.798 ( -14.986 -8.652 2.283) 17.454 3.886 ( 4.339 2.505 -11.227) 12.294 3.890 ( -4.367 -2.521 6.557) 8.272 4.772 ( 1.919 1.108 -3.102) 3.812 4.778 ( -1.542 -0.890 3.335) 3.780 5.308 ( 1.833 1.058 6.061) 6.420 5.404 ( -2.130 -1.230 -6.039) 6.520 5.756 ( 7.398 4.271 0.601) 8.564 5.912 ( -6.907 -3.988 -1.769) 8.169 10.162 ( 1.407 0.812 0.651) 1.750 10.185 ( 0.030 0.017 -0.873) 0.874 12.929 ( -0.000 -0.000 2.959) 2.959 12.973 ( -1.181 -0.682 -4.041) 4.265 13.437 ( 1.597 0.922 4.054) 4.454 13.502 ( -0.647 -0.374 -5.155) 5.209 26.374 ( 8.071 4.660 2.615) 9.679 26.568 ( -9.286 -5.362 -1.597) 10.841 28.310 ( 1.837 1.060 3.461) 4.059 28.343 ( 1.523 0.879 -2.610) 3.147 29.082 ( 3.828 2.210 -3.257) 5.491 29.141 ( -6.467 -3.734 6.749) 10.065 29.285 ( -0.186 -0.107 0.708) 0.739 29.294 ( -0.063 -0.036 -1.499) 1.501 31.517 ( 2.004 1.157 -0.555) 2.380 31.552 ( -1.676 -0.967 0.012) 1.935 31.848 ( 3.126 1.805 2.864) 4.608 31.938 ( -3.078 -1.777 -3.125) 4.733 78.038 ( 0.828 0.478 3.923) 4.038 78.093 ( -0.612 -0.353 -4.885) 4.936 79.772 ( 23.909 13.804 27.993) 39.317 80.564 ( -23.796 -13.739 -40.267) 48.748 90.004 ( 16.323 9.424 -7.855) 20.419 90.235 ( -12.889 -7.442 5.898) 16.009 ======================= Grid point 10 (6/85) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 0.000 11.865 8.998) 14.891 0.501 ( 0.000 14.574 13.633) 19.956 0.956 ( 0.000 40.791 11.014) 42.252 1.744 ( -0.000 -6.605 6.704) 9.411 1.794 ( -0.000 -0.821 0.525) 0.974 1.907 ( 0.000 2.537 2.010) 3.237 1.929 ( 0.000 2.149 -1.219) 2.471 2.446 ( -0.000 -9.350 2.537) 9.688 2.487 ( -0.000 -11.763 -3.704) 12.332 2.510 ( -0.000 -20.262 19.265) 27.959 2.551 ( -0.000 -1.198 -0.020) 1.198 2.751 ( -0.000 -7.029 -0.471) 7.044 2.798 ( -0.000 -3.143 -0.269) 3.155 2.898 ( -0.000 -2.808 4.770) 5.536 3.548 ( 0.000 5.785 -3.653) 6.842 3.613 ( 0.000 6.548 3.066) 7.230 4.104 ( -0.000 -12.903 -9.175) 15.832 4.533 ( -0.000 -7.057 3.968) 8.097 4.672 ( 0.000 14.484 -9.491) 17.317 4.848 ( -0.000 5.616 6.509) 8.597 5.099 ( -0.000 -14.479 12.710) 19.267 5.240 ( 0.000 6.831 0.397) 6.843 5.731 ( 0.000 0.745 0.372) 0.832 6.143 ( 0.000 9.238 -17.457) 19.751 10.073 ( 0.000 0.472 -0.289) 0.554 10.079 ( 0.000 2.465 -0.444) 2.505 12.934 ( -0.000 -1.114 0.171) 1.127 13.238 ( 0.000 -0.437 -0.817) 0.927 13.269 ( 0.000 1.722 0.526) 1.800 13.327 ( 0.000 18.953 -21.492) 28.655 26.044 ( -0.000 -3.733 7.649) 8.511 27.155 ( -0.000 -7.633 -0.896) 7.685 28.025 ( 0.000 4.274 -0.037) 4.274 28.060 ( 0.000 7.575 3.074) 8.175 29.018 ( -0.000 0.183 0.722) 0.744 29.322 ( 0.000 -0.609 -1.615) 1.726 29.330 ( 0.000 0.165 -1.652) 1.660 29.779 ( -0.000 -50.494 45.034) 67.659 31.449 ( 0.000 1.794 -1.818) 2.554 31.615 ( 0.000 0.169 -0.277) 0.324 31.628 ( -0.000 -0.334 1.356) 1.397 32.036 ( 0.000 11.489 -13.189) 17.491 77.948 ( 0.000 2.489 -0.450) 2.529 78.216 ( -0.000 -1.576 -1.330) 2.062 78.307 ( 0.000 4.511 2.854) 5.338 81.090 ( 0.000 161.656 -168.015) 233.156 89.127 ( 0.000 9.490 -0.533) 9.505 90.646 ( -0.000 -3.398 1.679) 3.790 ======================= Grid point 11 (7/85) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 6.748 10.362 8.013) 14.735 0.744 ( 1.507 14.189 11.712) 18.460 1.547 ( 18.880 26.289 7.395) 33.200 1.738 ( -1.535 -0.747 4.662) 4.965 1.779 ( -1.699 0.098 0.943) 1.946 1.888 ( -2.630 2.941 -0.498) 3.976 2.011 ( 3.647 1.993 1.507) 4.421 2.238 ( -8.616 -11.347 -3.288) 14.622 2.382 ( -0.594 -6.546 0.644) 6.604 2.476 ( -3.859 -3.844 2.831) 6.139 2.550 ( -1.167 -14.063 8.128) 16.285 2.688 ( 3.028 -0.715 -0.597) 3.169 2.761 ( -1.527 -1.805 0.249) 2.377 2.899 ( -2.394 -0.598 4.169) 4.844 3.522 ( -2.277 1.872 -4.443) 5.332 3.757 ( 5.901 1.262 2.336) 6.471 3.950 ( 1.612 -10.001 -7.746) 12.752 4.461 ( -8.975 -2.712 4.303) 10.316 4.682 ( -1.657 8.510 -6.259) 10.693 4.869 ( -5.205 -0.523 7.274) 8.960 5.130 ( 4.293 -4.487 5.851) 8.532 5.339 ( 2.673 8.651 0.568) 9.072 5.688 ( -4.931 1.817 -1.938) 5.601 6.098 ( 3.950 -1.957 -10.627) 11.505 10.081 ( 0.900 0.684 -0.344) 1.182 10.112 ( 1.477 3.080 -0.656) 3.478 12.930 ( 0.291 -1.517 0.771) 1.726 13.148 ( -5.066 1.610 -4.791) 7.156 13.308 ( 1.522 1.408 1.881) 2.799 13.400 ( 8.806 4.752 -11.287) 15.084 26.093 ( 1.088 0.478 5.832) 5.952 27.030 ( -5.617 -8.180 -0.808) 9.956 28.100 ( 3.526 3.575 2.042) 5.421 28.178 ( 1.786 8.244 3.150) 9.004 29.026 ( 0.099 -0.031 0.574) 0.583 29.300 ( -0.131 -0.629 -1.758) 1.872 29.313 ( -0.129 0.329 -2.375) 2.401 29.609 ( -14.455 -24.052 25.522) 37.932 31.447 ( 0.110 2.390 -1.866) 3.034 31.607 ( -0.582 -0.045 -0.248) 0.634 31.673 ( 3.363 -0.628 1.858) 3.893 32.029 ( 1.732 3.028 -7.995) 8.723 77.966 ( 0.142 2.725 0.645) 2.804 78.174 ( -1.024 -1.274 -2.788) 3.232 78.544 ( 17.047 4.216 7.756) 19.197 81.186 ( 24.710 60.150 -103.449) 122.189 89.277 ( 7.838 13.543 -2.452) 15.838 90.608 ( -3.089 -4.467 2.697) 6.064 ======================= Grid point 12 (8/85) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 8.041 8.781 6.910) 13.766 1.001 ( 5.210 10.666 8.998) 14.896 1.698 ( -3.753 -2.006 -0.337) 4.269 1.736 ( -1.024 -0.745 3.367) 3.597 1.812 ( -0.260 -2.774 -2.229) 3.568 2.050 ( -2.176 -4.744 -1.381) 5.399 2.072 ( 0.788 0.835 3.205) 3.405 2.133 ( 11.707 15.206 2.648) 19.372 2.268 ( -8.102 -11.589 1.437) 14.213 2.391 ( 1.966 -1.647 -1.815) 3.142 2.534 ( 1.398 1.910 0.356) 2.393 2.708 ( -2.085 -2.119 -0.095) 2.974 2.838 ( 5.156 0.299 1.302) 5.326 2.934 ( 4.221 6.582 9.828) 12.559 3.380 ( -8.012 -9.286 -5.744) 13.544 3.746 ( 1.697 -4.482 -7.430) 8.841 3.932 ( 1.560 -0.459 4.536) 4.819 4.298 ( -16.089 1.657 3.259) 16.500 4.685 ( 2.518 1.308 -3.647) 4.621 4.854 ( -3.600 -0.653 4.856) 6.079 5.228 ( 4.774 -0.817 4.874) 6.871 5.446 ( 1.187 6.326 -1.645) 6.643 5.614 ( -1.855 2.312 -3.198) 4.361 6.022 ( 0.414 -5.240 -6.013) 7.987 10.107 ( 1.886 0.986 -0.140) 2.133 10.155 ( 1.495 2.569 -0.827) 3.085 12.932 ( 0.264 -1.283 1.654) 2.110 13.046 ( -3.946 0.286 -4.172) 5.749 13.369 ( 2.337 1.378 2.452) 3.657 13.440 ( 5.201 0.672 -8.018) 9.581 26.191 ( 3.864 2.609 4.382) 6.398 26.848 ( -8.281 -7.335 -0.763) 11.089 28.213 ( 4.146 3.119 3.109) 6.049 28.294 ( 1.085 6.932 2.386) 7.411 29.028 ( 0.335 -0.245 -0.702) 0.815 29.278 ( -0.319 -0.791 -0.993) 1.309 29.292 ( 0.002 0.364 -2.461) 2.488 29.437 ( -11.485 -12.128 14.517) 22.130 31.464 ( 1.189 2.305 -1.126) 2.828 31.592 ( -0.994 -0.281 -0.133) 1.041 31.741 ( 3.948 -0.152 1.767) 4.328 31.989 ( -0.189 -0.547 -5.534) 5.564 78.012 ( 0.900 1.907 2.903) 3.588 78.118 ( -1.100 -1.008 -3.558) 3.858 79.006 ( 25.457 7.048 12.759) 29.335 80.917 ( 1.377 14.163 -66.714) 68.215 89.529 ( 12.787 14.325 -4.498) 19.722 90.527 ( -6.221 -5.092 4.153) 9.049 ======================= Grid point 13 (9/85) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 6.583 6.852 5.486) 10.972 1.211 ( 2.985 5.392 4.592) 7.685 1.605 ( -2.152 -2.595 -0.058) 3.372 1.750 ( -0.420 -4.129 1.926) 4.576 1.800 ( 3.112 -0.297 -0.736) 3.212 1.968 ( -5.485 -6.698 -0.830) 8.697 2.035 ( -4.615 -2.219 -1.806) 5.430 2.083 ( -1.914 -0.789 2.501) 3.247 2.403 ( 7.645 5.047 2.033) 9.384 2.472 ( 6.946 4.182 -0.941) 8.162 2.584 ( 3.148 3.552 -3.977) 6.192 2.652 ( -1.720 -1.311 -0.213) 2.174 2.827 ( -3.138 -2.351 3.742) 5.420 3.044 ( -14.019 -13.820 -4.587) 20.212 3.309 ( 15.526 12.957 6.580) 21.266 3.699 ( 2.987 -0.171 -7.005) 7.617 3.982 ( -0.739 -2.155 7.922) 8.243 4.063 ( -18.988 0.740 0.334) 19.005 4.710 ( 3.466 0.125 -2.672) 4.378 4.833 ( -2.808 -1.491 3.349) 4.618 5.339 ( 3.314 1.343 5.066) 6.201 5.399 ( -4.336 1.103 -5.538) 7.119 5.679 ( 6.627 4.238 -0.906) 7.918 5.919 ( -2.469 -5.166 -3.295) 6.606 10.149 ( 2.187 1.087 0.223) 2.452 10.179 ( 0.299 1.293 -0.876) 1.590 12.944 ( 0.157 -0.586 -0.069) 0.611 12.970 ( -2.057 -0.011 -0.270) 2.075 13.429 ( 2.637 -0.665 -5.815) 6.420 13.444 ( 2.513 0.887 2.392) 3.581 26.328 ( 6.248 3.530 3.007) 7.780 26.647 ( -9.308 -6.149 -1.067) 11.206 28.316 ( 2.253 2.866 1.649) 4.001 28.364 ( -0.970 4.047 2.712) 4.968 29.024 ( 1.576 0.032 -2.797) 3.211 29.240 ( -3.714 -3.251 1.690) 5.218 29.278 ( 0.327 -1.011 -0.896) 1.390 29.329 ( -5.105 -2.714 5.459) 7.951 31.498 ( 1.661 1.954 -0.344) 2.587 31.571 ( -1.465 -0.397 0.237) 1.537 31.820 ( 4.503 0.337 1.404) 4.729 31.920 ( -1.474 -1.926 -4.208) 4.857 78.057 ( -0.029 -0.417 -2.978) 3.007 78.081 ( -0.091 0.920 4.484) 4.578 79.659 ( 33.059 9.886 16.774) 38.367 80.358 ( -13.219 -3.303 -42.914) 45.025 89.806 ( 13.977 12.111 -4.975) 19.152 90.407 ( -9.723 -5.445 6.030) 12.671 ======================= Grid point 14 (10/85) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -7.023 -1.315 -1.763) 7.360 1.266 ( -1.219 1.975 3.623) 4.303 1.617 ( 0.362 -6.919 -1.428) 7.074 1.665 ( 2.516 -3.289 1.765) 4.501 1.860 ( -1.955 -0.212 0.570) 2.047 1.880 ( 4.321 2.834 2.274) 5.646 2.012 ( 0.795 0.783 -1.393) 1.785 2.061 ( -2.495 -0.101 1.761) 3.056 2.460 ( -4.424 -1.563 -6.367) 7.910 2.541 ( 2.923 0.961 -6.597) 7.279 2.559 ( -0.800 -2.162 -3.313) 4.036 2.704 ( 2.124 1.918 -2.463) 3.776 2.783 ( -4.489 -1.383 3.545) 5.884 2.881 ( 7.473 1.632 11.835) 14.091 3.571 ( -1.611 -1.887 -5.163) 5.728 3.669 ( -4.265 1.068 1.478) 4.639 3.804 ( -2.208 2.288 -5.219) 6.111 4.050 ( -1.187 3.066 10.288) 10.801 4.733 ( 2.035 0.522 -2.504) 3.268 4.809 ( -1.410 -2.470 2.728) 3.941 5.282 ( -3.040 -0.267 -6.451) 7.136 5.455 ( 1.676 3.412 6.082) 7.172 5.801 ( -4.565 -4.136 -1.598) 6.363 5.820 ( 8.752 2.260 -0.575) 9.058 10.170 ( -1.062 0.053 -0.759) 1.306 10.187 ( 1.160 0.724 0.539) 1.470 12.907 ( -0.547 -0.166 -2.499) 2.564 13.003 ( 0.979 0.852 4.408) 4.595 13.392 ( 0.832 -1.448 -5.227) 5.488 13.517 ( 2.527 0.427 3.361) 4.226 26.445 ( -9.316 -4.824 -1.677) 10.624 26.491 ( 8.141 3.763 1.811) 9.150 28.327 ( -3.105 1.679 -1.340) 3.776 28.402 ( -1.757 1.221 3.815) 4.374 29.030 ( 3.481 0.636 -5.023) 6.144 29.155 ( -5.233 -3.496 2.714) 6.854 29.269 ( 0.835 -0.655 -0.911) 1.399 29.319 ( -0.953 0.762 1.997) 2.341 31.533 ( 0.733 0.448 -0.200) 0.881 31.553 ( -1.026 0.747 1.230) 1.767 31.835 ( -1.787 -2.546 -3.833) 4.936 31.911 ( 4.611 0.757 1.589) 4.936 78.014 ( -0.424 -0.605 -3.049) 3.137 78.148 ( -0.127 1.121 6.827) 6.920 79.692 ( -16.610 -10.151 -31.454) 36.990 80.521 ( 37.291 12.846 26.391) 47.457 90.059 ( 12.803 8.328 -4.274) 15.860 90.247 ( -13.624 -5.210 7.989) 16.631 ======================= Grid point 15 (11/85) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -12.014 -3.030 -2.744) 12.690 1.134 ( -12.684 -6.601 -0.694) 14.316 1.606 ( 4.323 0.414 -0.138) 4.345 1.715 ( 0.987 0.349 0.171) 1.061 1.850 ( 0.569 -2.955 1.809) 3.512 2.001 ( 3.812 -0.751 0.314) 3.898 2.025 ( 1.287 1.102 -0.276) 1.717 2.085 ( 4.839 3.860 1.358) 6.337 2.279 ( -8.374 -2.346 -6.547) 10.886 2.393 ( -0.178 -2.714 -5.105) 5.784 2.632 ( 3.310 0.395 0.360) 3.353 2.691 ( -2.993 0.063 1.655) 3.420 2.796 ( 0.029 2.294 0.079) 2.296 3.079 ( -19.725 -2.057 -2.305) 19.966 3.286 ( 6.291 1.259 6.484) 9.122 3.699 ( 8.052 1.427 -11.011) 13.715 3.859 ( 5.315 -5.548 4.106) 8.711 4.176 ( -1.347 9.978 6.590) 12.033 4.728 ( 0.334 -0.920 -1.784) 2.035 4.807 ( -0.088 -0.644 2.265) 2.356 5.185 ( -2.114 -1.226 -5.475) 5.996 5.541 ( -1.736 2.504 4.108) 5.115 5.690 ( -4.491 -1.456 0.399) 4.738 5.974 ( 10.026 0.703 0.220) 10.053 10.140 ( -1.726 -0.520 -0.465) 1.861 10.199 ( -0.886 0.042 0.619) 1.081 12.891 ( 0.710 0.041 -1.448) 1.613 13.079 ( 1.705 2.004 5.026) 5.673 13.340 ( -0.078 -1.714 -4.214) 4.550 13.586 ( 2.201 -0.294 3.797) 4.398 26.254 ( -8.716 -3.407 -2.277) 9.631 26.672 ( 9.825 3.476 0.927) 10.463 28.256 ( -5.058 -0.079 -1.187) 5.196 28.378 ( -5.480 -0.332 2.032) 5.854 29.042 ( 4.245 0.682 -6.871) 8.105 29.086 ( -3.071 -1.233 0.583) 3.360 29.278 ( 1.421 -0.160 -0.262) 1.453 29.332 ( -0.394 0.592 1.574) 1.728 31.520 ( -1.616 -0.329 0.995) 1.926 31.579 ( 0.620 1.426 0.974) 1.835 31.750 ( -1.994 -2.621 -3.462) 4.778 32.005 ( 4.782 0.828 1.692) 5.140 77.982 ( -0.381 -0.298 -1.645) 1.715 78.214 ( -1.073 1.259 7.215) 7.402 79.102 ( -17.162 -10.465 -21.004) 29.073 81.510 ( 42.357 12.882 33.423) 55.472 90.024 ( -17.539 -5.738 8.286) 20.228 90.280 ( 10.401 5.659 -2.107) 12.027 ======================= Grid point 16 (12/85) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -14.354 -2.665 -2.065) 14.745 0.849 ( -16.046 -4.712 -1.476) 16.789 1.646 ( -0.103 -0.541 -1.614) 1.706 1.737 ( -0.570 2.589 2.041) 3.346 1.859 ( -1.240 -3.649 -0.030) 3.854 1.961 ( -7.079 -0.280 -3.291) 7.812 2.059 ( 1.284 0.044 -0.235) 1.306 2.100 ( -1.080 0.557 -0.578) 1.345 2.259 ( 9.029 1.106 0.551) 9.113 2.398 ( -0.316 -1.033 -1.951) 2.230 2.464 ( -18.218 -3.429 -2.358) 18.687 2.694 ( 2.449 -0.042 -1.007) 2.648 2.740 ( -0.339 -0.735 -1.430) 1.643 2.835 ( -1.438 2.029 -0.566) 2.550 3.542 ( 6.158 3.523 5.785) 9.154 3.725 ( 5.620 -1.134 -6.954) 9.013 3.941 ( 8.742 -4.970 2.156) 10.285 4.291 ( 1.191 8.525 2.923) 9.091 4.708 ( 0.235 -1.337 -0.988) 1.679 4.826 ( -1.144 1.434 2.793) 3.342 5.090 ( -2.605 -2.219 -4.574) 5.713 5.472 ( -8.513 -1.197 0.539) 8.613 5.690 ( -0.068 2.143 2.132) 3.023 6.137 ( 9.982 0.271 1.305) 10.070 10.107 ( -1.543 -0.396 -0.145) 1.600 10.173 ( -2.828 -0.385 0.423) 2.885 12.899 ( 1.418 0.083 -0.622) 1.550 13.171 ( 1.667 2.561 4.497) 5.437 13.288 ( -0.260 -1.776 -3.236) 3.701 13.648 ( 2.021 -0.670 4.103) 4.622 26.088 ( -7.405 -1.815 -2.371) 7.984 26.861 ( 10.895 2.404 0.396) 11.164 28.169 ( -4.892 -0.589 -0.181) 4.931 28.276 ( -8.500 -0.912 0.545) 8.566 29.036 ( 0.838 -0.223 -3.262) 3.375 29.050 ( 1.250 0.410 -5.373) 5.532 29.301 ( 1.595 0.048 0.237) 1.613 29.343 ( -0.232 0.256 0.905) 0.968 31.504 ( -1.871 0.054 1.341) 2.303 31.605 ( 0.139 1.151 0.951) 1.500 31.672 ( -1.455 -2.250 -2.898) 3.947 32.096 ( 4.318 0.580 1.696) 4.676 77.967 ( -0.539 0.077 -0.258) 0.602 78.264 ( -2.076 1.572 6.338) 6.852 78.637 ( -13.500 -7.557 -12.680) 20.004 82.592 ( 44.719 9.692 36.669) 58.637 89.755 ( -21.600 -4.239 7.386) 23.218 90.447 ( 8.726 2.587 -1.064) 9.163 ======================= Grid point 17 (13/85) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( -15.871 0.000 0.000) 15.871 0.563 ( -17.842 0.000 0.000) 17.842 1.435 ( -41.328 0.000 0.000) 41.328 1.588 ( -4.469 0.000 0.000) 4.469 1.768 ( 1.167 -0.000 -0.000) 1.167 1.908 ( -2.517 0.000 0.000) 2.517 2.063 ( -6.658 0.000 0.000) 6.658 2.072 ( 0.888 -0.000 -0.000) 0.888 2.318 ( 14.126 -0.000 -0.000) 14.126 2.428 ( 9.414 -0.000 -0.000) 9.414 2.498 ( 4.452 -0.000 -0.000) 4.452 2.725 ( 2.848 -0.000 -0.000) 2.848 2.762 ( 2.362 -0.000 -0.000) 2.362 2.834 ( 0.358 -0.000 -0.000) 0.358 3.599 ( -2.299 0.000 0.000) 2.299 3.702 ( -4.217 0.000 0.000) 4.217 4.087 ( 12.753 -0.000 -0.000) 12.753 4.421 ( 7.838 -0.000 -0.000) 7.838 4.698 ( -0.080 0.000 0.000) 0.080 4.830 ( -3.001 0.000 0.000) 3.001 4.993 ( -4.401 0.000 0.000) 4.401 5.332 ( -8.812 0.000 0.000) 8.812 5.713 ( 0.327 -0.000 -0.000) 0.327 6.289 ( 8.255 -0.000 -0.000) 8.255 10.086 ( -1.022 0.000 0.000) 1.022 10.124 ( -3.399 0.000 0.000) 3.399 12.919 ( 1.419 -0.000 -0.000) 1.419 13.236 ( 0.875 -0.000 -0.000) 0.875 13.251 ( -0.059 0.000 0.000) 0.059 13.705 ( 2.326 -0.000 -0.000) 2.326 25.966 ( -5.589 0.000 0.000) 5.589 27.039 ( 10.641 -0.000 -0.000) 10.641 28.104 ( -3.374 0.000 0.000) 3.374 28.135 ( -9.240 0.000 0.000) 9.240 29.020 ( -0.744 0.000 0.000) 0.744 29.031 ( 1.385 -0.000 -0.000) 1.385 29.325 ( 1.231 -0.000 -0.000) 1.231 29.346 ( -0.123 0.000 0.000) 0.123 31.483 ( -1.853 0.000 0.000) 1.853 31.619 ( -0.273 0.000 0.000) 0.273 31.626 ( -0.562 0.000 0.000) 0.562 32.168 ( 3.409 -0.000 -0.000) 3.409 77.957 ( -1.014 0.000 0.000) 1.014 78.280 ( -2.211 0.000 0.000) 2.211 78.363 ( -8.635 0.000 0.000) 8.635 83.559 ( 44.316 -0.000 -0.000) 44.316 89.443 ( -21.497 0.000 0.000) 21.497 90.566 ( 6.225 -0.000 -0.000) 6.225 ======================= Grid point 20 (14/85) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 0.000 11.235 8.201) 13.910 0.996 ( 0.000 14.456 13.084) 19.498 1.649 ( 0.000 8.849 3.209) 9.413 1.788 ( -0.000 -1.577 0.320) 1.609 1.817 ( 0.000 10.304 5.196) 11.540 1.981 ( 0.000 7.849 0.863) 7.896 2.000 ( -0.000 2.278 2.253) 3.204 2.162 ( -0.000 -15.837 -2.486) 16.031 2.308 ( -0.000 -4.588 -2.690) 5.318 2.442 ( -0.000 -13.967 -0.296) 13.970 2.553 ( -0.000 -3.377 9.563) 10.142 2.622 ( 0.000 1.334 -3.850) 4.075 2.745 ( -0.000 -3.181 -0.412) 3.207 2.976 ( -0.000 -0.835 7.915) 7.959 3.450 ( -0.000 -8.797 -7.297) 11.430 3.788 ( -0.000 4.046 5.225) 6.608 3.835 ( 0.000 1.730 -6.927) 7.140 4.495 ( -0.000 -5.292 3.687) 6.450 4.763 ( 0.000 10.471 -4.480) 11.389 4.976 ( -0.000 0.012 3.480) 3.480 5.067 ( -0.000 -8.764 5.993) 10.617 5.418 ( 0.000 9.795 1.629) 9.930 5.757 ( 0.000 1.152 0.499) 1.255 5.918 ( 0.000 -3.197 -12.926) 13.316 10.074 ( 0.000 0.518 -0.595) 0.789 10.127 ( 0.000 3.871 -0.601) 3.917 12.919 ( -0.000 -1.220 0.696) 1.405 13.201 ( 0.000 -1.292 -1.663) 2.106 13.241 ( 0.000 5.961 -11.106) 12.604 13.331 ( -0.000 1.635 2.356) 2.867 26.137 ( -0.000 0.849 4.974) 5.046 26.990 ( -0.000 -8.756 -0.742) 8.788 28.135 ( 0.000 4.882 3.358) 5.925 28.278 ( 0.000 9.016 4.062) 9.889 29.028 ( -0.000 -0.870 0.496) 1.001 29.281 ( 0.000 0.027 -1.713) 1.713 29.291 ( 0.000 0.311 -3.129) 3.144 29.688 ( -0.000 -25.864 18.776) 31.960 31.453 ( 0.000 2.783 -2.000) 3.427 31.617 ( 0.000 0.624 -0.095) 0.631 31.643 ( -0.000 -0.778 1.063) 1.318 31.978 ( 0.000 2.599 -6.684) 7.171 77.989 ( 0.000 4.436 -2.111) 4.913 78.148 ( -0.000 -3.397 -0.842) 3.500 78.499 ( 0.000 8.605 5.658) 10.299 80.776 ( 0.000 53.395 -73.152) 90.566 89.333 ( 0.000 14.268 -0.443) 14.275 90.616 ( -0.000 -4.860 3.278) 5.862 ======================= Grid point 21 (15/85) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 4.085 10.096 7.326) 13.126 1.203 ( -3.211 13.370 11.817) 18.130 1.693 ( 1.607 -1.352 -0.045) 2.101 1.758 ( -0.381 -5.418 -0.654) 5.470 1.820 ( -7.279 -3.300 0.332) 7.999 2.005 ( 1.182 -5.514 -1.287) 5.784 2.099 ( 0.709 0.534 4.345) 4.435 2.145 ( 5.515 9.401 2.613) 11.208 2.254 ( -1.622 -8.505 0.495) 8.672 2.302 ( 2.125 -6.532 -2.970) 7.483 2.564 ( -2.094 3.875 -0.905) 4.497 2.705 ( -0.895 -3.477 -0.678) 3.654 2.747 ( 8.558 6.155 1.034) 10.592 3.041 ( -0.660 4.178 8.477) 9.474 3.281 ( -0.989 -13.760 -6.365) 15.193 3.746 ( -5.337 5.359 -3.704) 8.422 3.925 ( 4.149 0.676 4.844) 6.414 4.483 ( -1.884 -2.100 3.150) 4.229 4.719 ( -9.411 5.603 -3.321) 11.445 4.937 ( -3.867 -3.488 4.244) 6.718 5.147 ( 8.374 -2.056 2.858) 9.084 5.508 ( -1.031 7.662 0.467) 7.745 5.655 ( -5.974 -0.112 -5.503) 8.124 5.872 ( 5.618 -4.462 -5.374) 8.963 10.084 ( 1.502 0.563 -0.556) 1.698 10.160 ( 0.550 3.575 -0.615) 3.669 12.924 ( 0.713 -0.919 1.167) 1.648 13.088 ( -5.469 0.235 -3.591) 6.547 13.283 ( 6.582 0.450 -6.752) 9.440 13.378 ( 1.304 1.741 2.454) 3.279 26.204 ( 2.019 1.812 3.955) 4.796 26.875 ( -4.639 -7.612 -0.592) 8.934 28.233 ( 2.151 5.055 4.130) 6.873 28.388 ( -0.434 8.018 3.750) 8.862 29.014 ( -0.290 -1.698 -0.651) 1.841 29.264 ( 0.150 0.391 -3.660) 3.684 29.272 ( 0.002 0.222 -0.558) 0.601 29.575 ( -6.911 -17.293 12.379) 22.362 31.465 ( 0.459 2.862 -1.248) 3.156 31.607 ( -1.160 0.136 0.169) 1.180 31.683 ( 4.002 -0.586 0.575) 4.085 31.937 ( 0.048 -0.052 -5.323) 5.323 78.020 ( 1.912 3.269 -2.450) 4.510 78.106 ( -1.057 -2.640 0.933) 2.993 78.789 ( 19.152 8.803 7.112) 22.245 80.556 ( -1.545 23.606 -52.272) 57.376 89.496 ( 5.491 14.193 -1.031) 15.253 90.587 ( -2.631 -4.637 3.976) 6.651 ======================= Grid point 22 (16/85) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 4.869 7.958 5.713) 10.940 1.341 ( -3.791 8.574 8.228) 12.474 1.622 ( -3.576 -6.450 -1.831) 7.599 1.719 ( -0.941 -3.509 1.059) 3.784 1.755 ( 2.433 -0.865 0.388) 2.612 1.969 ( -1.959 -4.517 0.520) 4.951 2.049 ( -3.715 -6.240 -1.369) 7.390 2.139 ( -1.798 0.825 2.843) 3.464 2.339 ( 6.005 1.677 0.191) 6.238 2.385 ( 9.700 2.216 0.989) 9.999 2.558 ( -0.307 3.154 -4.070) 5.158 2.643 ( -1.186 -4.233 -1.403) 4.614 2.838 ( 0.002 -0.848 -0.672) 1.082 3.014 ( -4.968 -11.491 -5.143) 13.534 3.306 ( 7.787 10.755 7.144) 15.078 3.693 ( -3.553 6.344 -3.484) 8.063 4.028 ( 2.133 -0.399 8.574) 8.844 4.379 ( -17.614 1.976 2.296) 17.872 4.636 ( 1.684 -0.119 -2.885) 3.343 4.884 ( -3.158 -4.059 2.479) 5.709 5.293 ( 7.910 0.364 2.023) 8.172 5.434 ( -5.236 -0.598 -5.617) 7.702 5.641 ( 2.299 4.636 -0.837) 5.242 5.854 ( 1.313 -3.764 -2.558) 4.737 10.119 ( 2.734 0.725 -0.251) 2.840 10.186 ( -0.044 2.317 -0.626) 2.401 12.936 ( -0.138 -0.210 -0.425) 0.494 13.005 ( -2.311 -0.328 0.477) 2.383 13.306 ( 4.730 -1.127 -6.217) 7.892 13.440 ( 2.140 1.375 2.307) 3.433 26.300 ( 4.328 2.245 2.730) 5.587 26.717 ( -7.642 -5.832 -0.595) 9.631 28.344 ( 1.695 4.843 3.498) 6.210 28.459 ( -2.252 5.314 3.214) 6.606 28.982 ( 0.064 -1.738 -2.169) 2.780 29.239 ( 0.688 0.415 -3.726) 3.811 29.268 ( -0.922 -1.461 1.409) 2.229 29.440 ( -6.891 -8.411 6.988) 12.925 31.494 ( 1.120 2.364 -0.363) 2.641 31.593 ( -1.140 0.060 0.599) 1.289 31.750 ( 4.955 -0.383 -0.043) 4.970 31.882 ( -0.594 -1.720 -4.068) 4.456 78.017 ( 0.370 -0.770 -3.767) 3.863 78.133 ( 1.250 0.861 5.416) 5.625 79.319 ( 31.234 9.252 5.753) 33.080 80.192 ( -9.065 3.922 -33.403) 34.833 89.708 ( 8.962 11.781 -1.891) 14.923 90.530 ( -5.330 -3.899 4.829) 8.181 ======================= Grid point 23 (17/85) ======================= q-point: (-0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( -2.442 2.072 0.989) 3.352 1.375 ( -5.081 3.759 4.321) 7.657 1.536 ( 0.345 -6.023 -0.915) 6.102 1.647 ( -1.889 -4.771 1.906) 5.474 1.846 ( 4.797 2.659 2.390) 5.983 1.890 ( -1.885 -1.419 -0.070) 2.361 2.008 ( -0.218 0.111 -0.146) 0.284 2.131 ( -3.239 0.746 2.687) 4.274 2.431 ( 0.294 0.262 -5.086) 5.101 2.454 ( 0.635 -0.651 -6.473) 6.536 2.516 ( -0.005 -1.492 -2.990) 3.341 2.659 ( 5.337 1.027 0.976) 5.521 2.775 ( 6.102 -7.217 0.646) 9.473 2.900 ( -2.525 -0.856 4.638) 5.350 3.493 ( 3.191 4.904 -3.066) 6.605 3.717 ( 1.933 3.590 1.568) 4.369 4.056 ( -25.665 1.208 -1.327) 25.728 4.167 ( 1.514 4.586 10.110) 11.204 4.671 ( 4.169 0.118 -1.637) 4.481 4.817 ( -1.765 -5.449 0.834) 5.788 5.268 ( -3.145 -0.956 -6.549) 7.328 5.485 ( 6.395 2.501 5.193) 8.609 5.711 ( 4.580 2.012 -2.024) 5.396 5.804 ( -1.723 -2.715 -1.285) 3.463 10.167 ( 2.633 0.661 0.058) 2.715 10.185 ( -1.063 0.877 -0.513) 1.470 12.900 ( -1.389 -0.190 -1.900) 2.361 13.033 ( 1.303 0.772 4.400) 4.654 13.297 ( 3.010 -1.829 -5.677) 6.681 13.505 ( 2.654 0.720 1.969) 3.382 26.420 ( 6.505 2.084 1.516) 6.997 26.539 ( -9.297 -3.896 -0.734) 10.107 28.402 ( -3.150 4.205 0.973) 5.344 28.477 ( -2.333 1.439 3.269) 4.266 28.957 ( 1.359 -0.912 -2.940) 3.365 29.220 ( -3.226 0.550 -1.389) 3.555 29.233 ( 0.436 -4.240 1.449) 4.502 29.369 ( -2.851 -0.811 2.439) 3.839 31.523 ( 0.881 1.018 -0.205) 1.362 31.591 ( -0.908 1.043 1.686) 2.181 31.790 ( 0.614 -1.941 -3.660) 4.188 31.853 ( 3.765 -0.607 0.106) 3.815 77.983 ( 0.219 -0.933 -2.521) 2.697 78.221 ( 1.218 1.247 6.983) 7.197 79.571 ( -8.846 -0.804 -24.879) 26.417 80.197 ( 36.103 5.168 11.421) 38.218 89.923 ( 10.458 7.583 -2.086) 13.086 90.444 ( -8.567 -2.720 5.402) 10.486 ======================= Grid point 24 (18/85) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -11.037 -0.814 -1.015) 11.114 1.267 ( -11.311 -4.020 0.497) 12.014 1.543 ( 4.076 0.432 -0.221) 4.105 1.667 ( 3.505 -0.663 1.722) 3.961 1.858 ( -1.794 -1.066 0.166) 2.094 1.958 ( 3.512 0.572 1.564) 3.887 2.021 ( 1.211 1.212 0.988) 1.978 2.115 ( -2.761 1.633 2.295) 3.944 2.294 ( -1.151 -3.529 -5.837) 6.917 2.331 ( -5.710 -1.646 -5.521) 8.111 2.571 ( 4.995 0.284 0.003) 5.003 2.688 ( 1.593 0.119 -0.665) 1.730 2.846 ( -1.713 1.506 1.000) 2.491 3.096 ( 19.171 0.919 7.211) 20.503 3.492 ( -6.663 2.027 -2.476) 7.392 3.597 ( -23.677 -2.414 -4.422) 24.207 3.793 ( 3.095 -1.158 1.223) 3.523 4.314 ( -0.277 6.745 5.414) 8.654 4.702 ( 0.960 -0.636 -0.997) 1.524 4.784 ( 2.660 -3.014 0.463) 4.046 5.171 ( -2.706 -0.633 -3.635) 4.576 5.622 ( -0.082 3.309 4.199) 5.347 5.738 ( -2.397 -0.813 0.011) 2.531 5.800 ( 10.120 -1.231 -2.458) 10.487 10.161 ( -1.823 0.028 -0.307) 1.849 10.204 ( 1.113 0.294 0.212) 1.170 12.875 ( -0.106 -0.073 -0.855) 0.865 13.115 ( 2.037 1.885 4.844) 5.583 13.267 ( 1.773 -2.097 -4.867) 5.588 13.567 ( 2.947 0.109 1.382) 3.257 26.359 ( -9.909 -1.982 -0.773) 10.135 26.560 ( 8.549 1.422 0.617) 8.688 28.346 ( -6.641 1.280 -0.008) 6.763 28.468 ( -3.688 0.300 1.619) 4.038 28.954 ( 2.138 -0.183 -2.652) 3.411 29.143 ( -4.747 -1.218 0.734) 4.956 29.243 ( 2.170 -0.496 -0.516) 2.285 29.359 ( -0.990 0.376 0.902) 1.391 31.532 ( 0.050 -0.023 -0.022) 0.060 31.614 ( -0.577 2.084 2.420) 3.246 31.721 ( -1.554 -2.647 -3.460) 4.625 31.936 ( 5.854 0.135 0.435) 5.872 77.965 ( 0.419 -0.420 -1.118) 1.266 78.306 ( 0.138 1.388 6.329) 6.481 79.125 ( -17.709 -4.635 -14.791) 23.535 81.054 ( 51.917 5.636 11.433) 53.459 90.104 ( 8.593 2.414 -1.169) 9.002 90.322 ( -10.609 -0.659 4.192) 11.426 ======================= Grid point 25 (19/85) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( -13.591 0.000 0.000) 13.591 1.052 ( -14.305 0.000 0.000) 14.305 1.608 ( 3.682 -0.000 -0.000) 3.682 1.753 ( 7.241 -0.000 -0.000) 7.241 1.812 ( -3.236 0.000 0.000) 3.236 1.982 ( -0.754 0.000 0.000) 0.754 2.053 ( 0.023 -0.000 -0.000) 0.023 2.138 ( 5.149 -0.000 -0.000) 5.149 2.173 ( -7.126 0.000 0.000) 7.126 2.322 ( 5.524 -0.000 -0.000) 5.524 2.639 ( 3.838 -0.000 -0.000) 3.838 2.712 ( 1.539 -0.000 -0.000) 1.539 2.805 ( -7.982 0.000 0.000) 7.982 3.017 ( -32.339 0.000 0.000) 32.339 3.455 ( 18.951 -0.000 -0.000) 18.951 3.539 ( 4.302 -0.000 -0.000) 4.302 3.843 ( 3.917 -0.000 -0.000) 3.917 4.349 ( -1.712 0.000 0.000) 1.712 4.696 ( 0.080 -0.000 -0.000) 0.080 4.827 ( 2.790 -0.000 -0.000) 2.790 5.107 ( -3.189 0.000 0.000) 3.189 5.586 ( -6.465 0.000 0.000) 6.465 5.719 ( -1.041 0.000 0.000) 1.041 5.966 ( 12.488 -0.000 -0.000) 12.488 10.131 ( -1.865 0.000 0.000) 1.865 10.206 ( -1.168 0.000 0.000) 1.168 12.878 ( 0.945 -0.000 -0.000) 0.945 13.192 ( 2.038 -0.000 -0.000) 2.038 13.241 ( 0.870 -0.000 -0.000) 0.870 13.619 ( 3.083 -0.000 -0.000) 3.083 26.199 ( -9.418 0.000 0.000) 9.418 26.712 ( 10.208 -0.000 -0.000) 10.208 28.251 ( -6.252 0.000 0.000) 6.252 28.395 ( -6.879 0.000 0.000) 6.879 28.971 ( 2.125 -0.000 -0.000) 2.125 29.079 ( -3.299 0.000 0.000) 3.299 29.273 ( 2.148 -0.000 -0.000) 2.148 29.354 ( -0.500 0.000 0.000) 0.500 31.528 ( -0.635 0.000 0.000) 0.635 31.643 ( -0.429 0.000 0.000) 0.429 31.649 ( -1.888 0.000 0.000) 1.888 32.027 ( 5.681 -0.000 -0.000) 5.681 77.965 ( 0.325 -0.000 -0.000) 0.325 78.341 ( -1.149 0.000 0.000) 1.149 78.762 ( -17.029 0.000 0.000) 17.029 81.973 ( 56.683 -0.000 -0.000) 56.683 90.058 ( -15.372 0.000 0.000) 15.372 90.322 ( 7.984 -0.000 -0.000) 7.984 ======================= Grid point 30 (20/85) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 0.000 10.012 6.843) 12.127 1.466 ( 0.000 13.389 11.647) 17.746 1.648 ( -0.000 -2.983 -1.140) 3.193 1.676 ( -0.000 -12.228 -1.530) 12.324 1.865 ( -0.000 -3.989 -3.132) 5.072 1.937 ( -0.000 0.162 2.041) 2.048 2.126 ( -0.000 -9.161 3.501) 9.807 2.154 ( -0.000 -0.132 0.133) 0.188 2.181 ( -0.000 -2.931 0.065) 2.931 2.232 ( -0.000 -0.587 0.389) 0.704 2.597 ( 0.000 2.543 -4.156) 4.872 2.679 ( -0.000 -3.500 -0.335) 3.516 2.778 ( 0.000 13.259 1.029) 13.299 3.091 ( -0.000 -13.098 -7.916) 15.305 3.187 ( -0.000 6.781 9.825) 11.938 3.814 ( 0.000 5.130 -4.661) 6.931 3.958 ( -0.000 2.897 8.698) 9.168 4.478 ( -0.000 -1.744 1.023) 2.022 4.866 ( 0.000 5.932 -0.571) 5.959 5.002 ( -0.000 -7.446 1.821) 7.666 5.013 ( -0.000 -0.653 1.744) 1.862 5.590 ( 0.000 -7.773 -11.471) 13.857 5.594 ( 0.000 6.730 1.399) 6.874 5.785 ( 0.000 1.053 0.370) 1.116 10.069 ( 0.000 0.260 -0.668) 0.717 10.184 ( 0.000 3.516 -0.439) 3.543 12.925 ( -0.000 -0.272 1.482) 1.506 13.134 ( 0.000 -2.092 -2.319) 3.123 13.142 ( 0.000 1.130 -6.182) 6.284 13.406 ( -0.000 1.852 2.224) 2.894 26.235 ( -0.000 1.542 3.105) 3.467 26.843 ( -0.000 -6.471 -0.446) 6.486 28.306 ( 0.000 5.684 4.880) 7.492 28.496 ( 0.000 7.638 3.639) 8.461 28.990 ( -0.000 -2.777 -1.151) 3.006 29.225 ( 0.000 -0.513 -4.066) 4.098 29.278 ( 0.000 1.274 -0.048) 1.275 29.574 ( -0.000 -15.218 8.804) 17.582 31.476 ( 0.000 2.960 -1.038) 3.137 31.633 ( -0.000 -1.455 -0.030) 1.456 31.639 ( 0.000 1.431 0.710) 1.597 31.888 ( 0.000 -1.014 -4.606) 4.716 77.992 ( 0.000 2.717 -5.052) 5.736 78.105 ( -0.000 -2.196 2.228) 3.129 78.803 ( 0.000 11.205 8.502) 14.066 80.335 ( 0.000 13.506 -39.071) 41.339 89.570 ( 0.000 12.341 -0.023) 12.341 90.603 ( -0.000 -3.872 3.622) 5.302 ======================= Grid point 31 (21/85) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 2.140 8.447 5.546) 10.329 1.545 ( -2.030 -6.861 1.475) 7.305 1.549 ( -3.628 -1.285 0.193) 3.854 1.712 ( 3.272 4.081 3.364) 6.219 1.775 ( -4.594 -0.503 0.374) 4.636 1.963 ( -0.454 -2.623 1.082) 2.874 2.017 ( -0.755 -6.447 -0.838) 6.544 2.191 ( 0.543 1.129 0.811) 1.493 2.219 ( 7.200 -2.058 1.194) 7.583 2.287 ( 5.079 0.579 2.134) 5.540 2.559 ( -1.944 1.406 -4.879) 5.437 2.618 ( -2.712 -4.178 -1.674) 5.255 2.843 ( -4.059 -2.548 -3.103) 5.710 2.943 ( 1.913 -1.714 -2.229) 3.401 3.362 ( 3.684 8.228 5.525) 10.573 3.782 ( -3.882 4.481 -2.777) 6.547 4.101 ( 1.706 5.608 10.576) 12.092 4.499 ( 2.771 -0.083 0.490) 2.815 4.751 ( -16.006 2.043 -0.747) 16.153 4.886 ( -2.029 -8.076 -0.081) 8.327 5.163 ( 10.409 0.207 0.275) 10.414 5.409 ( -2.551 -4.998 -7.565) 9.419 5.660 ( 0.657 4.232 0.575) 4.322 5.804 ( 0.878 -0.203 -0.308) 0.953 10.081 ( 2.066 0.250 -0.451) 2.129 10.206 ( -0.288 2.401 -0.340) 2.442 12.940 ( -0.228 0.331 0.870) 0.959 13.039 ( -2.837 -0.777 -0.708) 3.025 13.171 ( 4.929 -1.159 -4.748) 6.941 13.447 ( 1.037 1.374 1.705) 2.423 26.287 ( 2.236 1.315 2.015) 3.285 26.759 ( -4.276 -4.469 -0.326) 6.194 28.405 ( 0.913 5.085 4.278) 6.708 28.571 ( -2.228 5.554 2.855) 6.630 28.948 ( -0.302 -2.779 -1.776) 3.312 29.188 ( 0.925 -1.153 -3.544) 3.840 29.287 ( -0.581 0.701 0.593) 1.086 29.499 ( -3.629 -8.783 5.188) 10.827 31.499 ( 0.583 2.500 -0.309) 2.586 31.611 ( -0.537 -0.662 0.328) 0.914 31.687 ( 2.970 0.846 0.395) 3.113 31.836 ( -0.150 -2.028 -3.749) 4.265 77.971 ( 0.548 -0.058 -3.452) 3.496 78.138 ( 3.125 0.009 2.647) 4.095 79.105 ( 16.032 11.174 8.200) 21.193 80.057 ( -5.543 1.511 -27.152) 27.753 89.695 ( 4.043 9.016 -0.248) 9.884 90.590 ( -1.905 -2.700 3.184) 4.589 ======================= Grid point 32 (22/85) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -0.818 3.626 2.066) 4.253 1.474 ( 0.621 -4.959 -0.673) 5.043 1.523 ( -3.815 2.909 2.855) 5.583 1.640 ( -2.921 -5.020 -1.969) 6.132 1.870 ( 1.198 5.619 5.170) 7.729 1.905 ( -2.227 -1.460 0.243) 2.674 2.005 ( 0.721 -0.193 0.073) 0.750 2.196 ( -1.449 0.732 1.443) 2.172 2.373 ( 6.188 1.838 -1.362) 6.597 2.395 ( 2.706 -1.285 -1.305) 3.268 2.446 ( 4.661 -5.482 -2.378) 7.578 2.531 ( -0.388 -1.999 -2.688) 3.372 2.716 ( -3.309 -2.799 -1.061) 4.462 2.958 ( -1.227 0.613 1.145) 1.787 3.487 ( 1.828 3.353 0.142) 3.821 3.750 ( -1.909 2.284 -0.393) 3.003 4.284 ( 1.421 8.143 9.156) 12.336 4.445 ( -22.255 1.993 0.927) 22.364 4.584 ( 4.602 -0.732 -1.638) 4.939 4.770 ( -1.065 -8.592 -2.527) 9.019 5.236 ( -0.051 -1.101 -3.945) 4.097 5.392 ( 9.119 0.045 1.084) 9.184 5.696 ( 0.078 1.975 -0.180) 1.985 5.797 ( -0.639 -0.692 -0.398) 1.022 10.123 ( 3.338 0.250 -0.131) 3.350 10.207 ( -1.081 0.935 -0.228) 1.447 12.913 ( -2.308 -0.047 -0.959) 2.499 13.052 ( 1.818 0.526 3.501) 3.979 13.182 ( 3.736 -1.424 -4.580) 6.080 13.490 ( 1.892 0.616 0.952) 2.205 26.360 ( 4.494 0.849 0.904) 4.662 26.637 ( -7.513 -2.205 -0.236) 7.834 28.484 ( -0.046 3.820 2.398) 4.511 28.563 ( -5.180 1.200 1.216) 5.454 28.915 ( 0.538 -1.291 -1.416) 1.990 29.177 ( 2.051 -0.818 -1.824) 2.863 29.272 ( -2.560 -0.734 0.869) 2.802 29.426 ( -3.585 -2.249 1.873) 4.628 31.522 ( 0.391 1.024 -0.076) 1.099 31.617 ( 0.570 0.418 1.167) 1.364 31.736 ( 1.647 0.270 -1.158) 2.032 31.795 ( 1.788 -1.792 -1.452) 2.918 77.951 ( 0.420 -0.569 -1.565) 1.717 78.231 ( 4.665 0.380 3.076) 5.601 79.521 ( 5.654 10.281 -2.675) 12.034 79.812 ( 14.044 -6.076 -6.407) 16.589 89.834 ( 6.990 4.503 -0.509) 8.331 90.554 ( -4.064 -1.288 2.302) 4.845 ======================= Grid point 33 (23/85) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -7.317 0.000 0.000) 7.317 1.408 ( -8.384 0.000 0.000) 8.384 1.504 ( 0.423 -0.000 -0.000) 0.423 1.630 ( 3.153 -0.000 -0.000) 3.153 1.877 ( -1.204 0.000 0.000) 1.204 1.937 ( 1.097 -0.000 -0.000) 1.097 2.019 ( 0.795 -0.000 -0.000) 0.795 2.184 ( -2.348 0.000 0.000) 2.348 2.253 ( -3.394 0.000 0.000) 3.394 2.402 ( -6.382 0.000 0.000) 6.382 2.490 ( 5.840 -0.000 -0.000) 5.840 2.674 ( -0.437 0.000 0.000) 0.437 2.742 ( 20.090 -0.000 -0.000) 20.090 2.944 ( -0.319 0.000 0.000) 0.319 3.497 ( -0.872 0.000 0.000) 0.872 3.758 ( 1.552 -0.000 -0.000) 1.552 4.051 ( -29.965 0.000 0.000) 29.965 4.384 ( -0.298 0.000 0.000) 0.298 4.657 ( 4.679 -0.000 -0.000) 4.679 4.717 ( 1.865 -0.000 -0.000) 1.865 5.189 ( -2.212 0.000 0.000) 2.212 5.576 ( 12.714 -0.000 -0.000) 12.714 5.691 ( -1.342 0.000 0.000) 1.342 5.773 ( -1.702 0.000 0.000) 1.702 10.173 ( 2.688 -0.000 -0.000) 2.688 10.189 ( -1.461 0.000 0.000) 1.461 12.880 ( -1.280 0.000 0.000) 1.280 13.119 ( 2.724 -0.000 -0.000) 2.724 13.191 ( 2.525 -0.000 -0.000) 2.525 13.531 ( 2.600 -0.000 -0.000) 2.600 26.451 ( 6.029 -0.000 -0.000) 6.029 26.498 ( -8.830 0.000 0.000) 8.830 28.464 ( -7.444 0.000 0.000) 7.444 28.513 ( -1.097 0.000 0.000) 1.097 28.917 ( 1.295 -0.000 -0.000) 1.295 29.201 ( 2.504 -0.000 -0.000) 2.504 29.214 ( -4.740 0.000 0.000) 4.740 29.385 ( -1.944 0.000 0.000) 1.944 31.529 ( 0.243 -0.000 -0.000) 0.243 31.642 ( 0.675 -0.000 -0.000) 0.675 31.710 ( -1.704 0.000 0.000) 1.704 31.850 ( 5.469 -0.000 -0.000) 5.469 77.949 ( 0.573 -0.000 -0.000) 0.573 78.314 ( 3.314 -0.000 -0.000) 3.314 79.312 ( -17.887 0.000 0.000) 17.887 80.363 ( 46.711 -0.000 -0.000) 46.711 89.972 ( 9.028 -0.000 -0.000) 9.028 90.476 ( -7.369 0.000 0.000) 7.369 ======================= Grid point 40 (24/85) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 0.000 7.294 4.558) 8.601 1.452 ( -0.000 -7.113 -0.861) 7.165 1.543 ( -0.000 -4.712 -2.573) 5.369 1.760 ( 0.000 -0.662 -0.811) 1.047 1.867 ( 0.000 7.006 5.901) 9.160 1.960 ( -0.000 -4.467 0.067) 4.468 1.966 ( -0.000 0.082 0.893) 0.897 2.117 ( -0.000 -1.014 -0.627) 1.192 2.227 ( -0.000 -1.024 0.439) 1.115 2.277 ( -0.000 1.821 2.654) 3.218 2.539 ( 0.000 -0.708 -4.131) 4.192 2.602 ( -0.000 -3.474 -0.913) 3.593 2.807 ( -0.000 -5.085 -3.067) 5.938 2.930 ( 0.000 3.972 -0.142) 3.975 3.430 ( 0.000 4.346 2.813) 5.177 3.817 ( 0.000 1.920 -1.815) 2.642 4.262 ( -0.000 10.090 10.720) 14.722 4.467 ( 0.000 -0.255 -0.555) 0.611 4.792 ( -0.000 -11.310 -4.289) 12.096 4.956 ( 0.000 2.415 -0.472) 2.460 5.025 ( -0.000 -0.272 0.554) 0.618 5.326 ( 0.000 -3.411 -4.355) 5.532 5.691 ( 0.000 2.294 0.518) 2.352 5.803 ( 0.000 0.451 0.126) 0.468 10.062 ( 0.000 0.055 -0.299) 0.304 10.224 ( 0.000 1.422 -0.147) 1.430 12.963 ( -0.000 0.890 1.873) 2.074 13.054 ( 0.000 -1.869 -2.203) 2.889 13.074 ( 0.000 -0.038 -2.062) 2.062 13.461 ( -0.000 0.817 0.924) 1.234 26.292 ( -0.000 0.648 1.042) 1.227 26.759 ( -0.000 -2.370 -0.156) 2.375 28.470 ( 0.000 3.315 2.924) 4.420 28.657 ( 0.000 4.087 2.026) 4.561 28.911 ( -0.000 -2.521 -1.369) 2.869 29.139 ( 0.000 -1.328 -2.481) 2.814 29.303 ( 0.000 0.724 0.327) 0.794 29.499 ( -0.000 -4.989 2.638) 5.643 31.514 ( 0.000 2.076 0.029) 2.077 31.597 ( -0.000 -1.557 -0.518) 1.641 31.695 ( 0.000 2.238 1.928) 2.954 31.785 ( 0.000 -2.366 -3.258) 4.027 77.943 ( 0.000 0.184 -2.016) 2.025 78.121 ( -0.000 -0.087 0.843) 0.847 79.158 ( -0.000 8.516 8.869) 12.295 79.892 ( 0.000 -2.001 -17.804) 17.916 89.726 ( 0.000 4.835 0.085) 4.835 90.606 ( -0.000 -1.413 1.628) 2.156 ======================= Grid point 41 (25/85) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -0.894 0.000 0.000) 0.894 1.429 ( 1.452 -0.000 -0.000) 1.452 1.519 ( 2.802 -0.000 -0.000) 2.802 1.697 ( -6.116 0.000 0.000) 6.116 1.916 ( -1.294 0.000 0.000) 1.294 1.944 ( -0.645 0.000 0.000) 0.645 1.986 ( 1.473 -0.000 -0.000) 1.473 2.192 ( 10.691 -0.000 -0.000) 10.691 2.218 ( -0.624 0.000 0.000) 0.624 2.330 ( 3.834 -0.000 -0.000) 3.834 2.461 ( -6.274 0.000 0.000) 6.274 2.551 ( -2.964 0.000 0.000) 2.964 2.749 ( -2.888 0.000 0.000) 2.888 2.963 ( 1.419 -0.000 -0.000) 1.419 3.477 ( 1.852 -0.000 -0.000) 1.852 3.794 ( -2.612 0.000 0.000) 2.612 4.387 ( -0.478 0.000 0.000) 0.478 4.489 ( 4.229 -0.000 -0.000) 4.229 4.697 ( 0.257 -0.000 -0.000) 0.257 4.768 ( -17.339 0.000 0.000) 17.339 5.160 ( 8.186 -0.000 -0.000) 8.186 5.300 ( 1.939 -0.000 -0.000) 1.939 5.705 ( 0.095 -0.000 -0.000) 0.095 5.802 ( -0.425 0.000 0.000) 0.425 10.079 ( 2.296 -0.000 -0.000) 2.296 10.224 ( -0.631 0.000 0.000) 0.631 12.951 ( -2.916 0.000 0.000) 2.916 13.044 ( 1.684 -0.000 -0.000) 1.684 13.097 ( 3.296 -0.000 -0.000) 3.296 13.476 ( 0.928 -0.000 -0.000) 0.928 26.317 ( 2.273 -0.000 -0.000) 2.273 26.716 ( -4.203 0.000 0.000) 4.203 28.505 ( 0.685 -0.000 -0.000) 0.685 28.654 ( -4.112 0.000 0.000) 4.112 28.894 ( 0.326 -0.000 -0.000) 0.326 29.134 ( 1.590 -0.000 -0.000) 1.590 29.300 ( -1.041 0.000 0.000) 1.041 29.470 ( -2.441 0.000 0.000) 2.441 31.525 ( 0.010 -0.000 -0.000) 0.010 31.600 ( 1.572 -0.000 -0.000) 1.572 31.741 ( -0.382 0.000 0.000) 0.382 31.741 ( 1.522 -0.000 -0.000) 1.522 77.936 ( 0.238 -0.000 -0.000) 0.238 78.165 ( 4.825 -0.000 -0.000) 4.825 79.373 ( 16.714 -0.000 -0.000) 16.714 79.728 ( -7.978 0.000 0.000) 7.978 89.774 ( 3.502 -0.000 -0.000) 3.502 90.597 ( -1.461 0.000 0.000) 1.461 ======================= Grid point 93 (26/85) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( -0.000 0.000 18.100) 18.100 0.493 ( -0.000 0.000 18.100) 18.100 0.638 ( -0.000 0.000 22.938) 22.938 1.805 ( -0.000 0.000 0.225) 0.225 1.884 ( -0.000 0.000 1.840) 1.840 1.884 ( -0.000 0.000 1.840) 1.840 1.890 ( -0.000 0.000 1.238) 1.238 2.502 ( 0.000 -0.000 -3.062) 3.062 2.502 ( 0.000 -0.000 -3.062) 3.062 2.541 ( 0.000 -0.000 -5.799) 5.799 2.818 ( -0.000 0.000 1.233) 1.233 2.882 ( 0.000 0.000 0.622) 0.622 2.882 ( -0.000 0.000 0.622) 0.622 3.088 ( -0.000 0.000 2.454) 2.454 3.506 ( 0.000 -0.000 -0.421) 0.421 3.506 ( -0.000 -0.000 -0.421) 0.421 4.268 ( 0.000 -0.000 -8.187) 8.187 4.268 ( 0.000 -0.000 -8.187) 8.187 4.770 ( -0.000 0.000 7.816) 7.816 4.770 ( -0.000 0.000 7.816) 7.816 5.178 ( 0.000 -0.000 -0.358) 0.358 5.497 ( 0.000 -0.000 -3.802) 3.802 5.706 ( 0.000 -0.000 -1.128) 1.128 5.706 ( 0.000 -0.000 -1.128) 1.128 10.057 ( 0.000 -0.000 -0.348) 0.348 10.065 ( 0.000 -0.000 -0.376) 0.376 12.951 ( -0.000 0.000 0.565) 0.565 12.951 ( -0.000 0.000 0.565) 0.565 13.251 ( 0.000 0.000 0.146) 0.146 13.251 ( -0.000 0.000 0.146) 0.146 26.142 ( -0.000 0.000 2.665) 2.665 27.212 ( 0.000 -0.000 -2.200) 2.200 28.016 ( -0.000 0.000 4.458) 4.458 28.016 ( -0.000 0.000 4.458) 4.458 29.028 ( -0.000 0.000 1.646) 1.646 29.309 ( 0.000 -0.000 -2.554) 2.554 29.309 ( 0.000 -0.000 -2.554) 2.554 31.018 ( 0.000 -0.000 -5.163) 5.163 31.411 ( 0.000 -0.000 -1.997) 1.997 31.411 ( 0.000 -0.000 -1.997) 1.997 31.656 ( -0.000 0.000 1.979) 1.979 31.656 ( -0.000 0.000 1.979) 1.979 77.918 ( 0.000 -0.000 -0.133) 0.133 77.918 ( 0.000 -0.000 -0.133) 0.133 78.312 ( -0.000 0.000 4.261) 4.261 78.312 ( -0.000 0.000 4.261) 4.261 89.106 ( -0.000 0.000 4.479) 4.479 90.690 ( -0.000 0.000 1.696) 1.696 ======================= Grid point 94 (27/85) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 2.410 1.391 15.285) 15.536 0.685 ( 5.237 3.024 15.587) 16.719 1.238 ( 28.105 16.227 15.609) 36.012 1.793 ( -1.646 -0.950 0.569) 1.984 1.833 ( -4.218 -2.435 3.251) 5.856 1.866 ( -1.306 -0.754 0.723) 1.673 1.991 ( 4.076 2.353 2.157) 5.177 2.338 ( -9.799 -5.658 -5.295) 12.493 2.453 ( -2.613 -1.509 -3.382) 4.532 2.516 ( -0.115 -0.066 -1.513) 1.519 2.772 ( -8.377 -4.837 0.893) 9.714 2.784 ( -2.561 -1.479 -0.143) 2.961 2.900 ( 0.602 0.347 0.906) 1.142 2.905 ( -13.755 -7.941 11.204) 19.437 3.434 ( -0.122 -0.070 -4.219) 4.221 3.700 ( 10.369 5.987 2.300) 12.192 4.042 ( -5.239 -3.025 -12.217) 13.633 4.413 ( 6.828 3.942 -4.516) 9.087 4.638 ( -8.668 -5.005 5.757) 11.547 4.944 ( -0.027 -0.016 7.897) 7.897 5.226 ( 4.732 2.732 -0.452) 5.483 5.276 ( -6.945 -4.010 4.072) 8.994 5.647 ( -2.528 -1.460 -2.704) 3.979 5.945 ( 11.502 6.641 -10.054) 16.658 10.068 ( 0.696 0.402 -0.422) 0.908 10.070 ( 1.719 0.993 -0.509) 2.050 12.961 ( -0.183 -0.106 1.259) 1.276 13.038 ( 3.960 2.286 -5.240) 6.954 13.266 ( 4.590 2.650 -2.515) 5.866 13.292 ( 2.278 1.315 0.817) 2.755 26.153 ( -0.964 -0.557 4.889) 5.014 27.123 ( -6.185 -3.571 -2.267) 7.493 28.092 ( 3.717 2.146 4.286) 6.065 28.110 ( 3.312 1.912 5.584) 6.768 29.042 ( -0.475 -0.274 1.967) 2.042 29.282 ( 0.026 0.015 -3.256) 3.256 29.285 ( 0.159 0.092 -2.829) 2.835 30.292 ( -38.976 -22.503 15.459) 47.587 31.403 ( 1.022 0.590 -1.416) 1.843 31.595 ( 1.669 0.963 -1.873) 2.687 31.697 ( 1.512 0.873 1.764) 2.482 31.823 ( 12.669 7.315 -8.640) 16.990 77.947 ( 1.856 1.072 2.043) 2.961 78.187 ( -2.228 -1.286 -1.428) 2.942 78.556 ( 12.699 7.332 7.778) 16.599 79.125 ( 85.707 49.483 -55.078) 113.260 89.177 ( 3.457 1.996 5.253) 6.597 90.680 ( -2.556 -1.476 1.970) 3.549 ======================= Grid point 95 (28/85) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 6.931 4.002 10.870) 13.498 0.948 ( 7.910 4.567 12.103) 15.163 1.747 ( -3.859 -2.228 0.782) 4.525 1.790 ( -2.758 -1.593 3.388) 4.650 1.828 ( -2.342 -1.352 -1.263) 2.985 1.885 ( 23.363 13.489 8.347) 28.239 2.079 ( 2.085 1.204 2.537) 3.497 2.109 ( -6.720 -3.880 -3.510) 8.516 2.392 ( -0.677 -0.391 -2.275) 2.405 2.464 ( -7.119 -4.110 2.846) 8.699 2.559 ( -8.871 -5.122 -2.522) 10.549 2.735 ( -2.303 -1.330 -0.512) 2.708 2.909 ( 3.866 2.232 10.222) 11.154 2.913 ( -0.747 -0.431 2.107) 2.277 3.391 ( -1.124 -0.649 -5.520) 5.670 3.789 ( -7.945 -4.587 -12.380) 15.409 3.903 ( 6.585 3.802 3.319) 8.297 4.379 ( -10.015 -5.782 5.710) 12.897 4.609 ( 3.959 2.286 -3.073) 5.508 4.938 ( -4.991 -2.881 6.184) 8.453 5.285 ( 1.550 0.895 4.684) 5.014 5.335 ( 5.780 3.337 -1.509) 6.843 5.564 ( -1.872 -1.081 -3.903) 4.462 5.990 ( 2.474 1.428 -8.041) 8.533 10.088 ( 1.685 0.973 -0.251) 1.962 10.110 ( 2.553 1.474 -0.812) 3.057 12.970 ( -0.381 -0.220 2.260) 2.303 13.005 ( -1.427 -0.824 -3.964) 4.293 13.340 ( 5.373 3.102 -5.845) 8.524 13.355 ( 3.043 1.757 1.167) 3.702 26.207 ( 1.780 1.028 5.130) 5.526 26.947 ( -8.989 -5.190 -1.881) 10.549 28.211 ( 4.147 2.394 3.074) 5.691 28.235 ( 3.596 2.076 6.349) 7.586 29.037 ( -1.225 -0.707 0.591) 1.533 29.252 ( 0.171 0.099 -3.691) 3.696 29.273 ( 0.774 0.447 -1.507) 1.752 29.812 ( -23.669 -13.665 13.027) 30.276 31.425 ( 1.991 1.150 -0.529) 2.359 31.594 ( -0.281 -0.162 -0.507) 0.602 31.748 ( 2.329 1.344 1.199) 2.944 31.905 ( 4.113 2.375 -7.530) 8.903 78.020 ( 2.242 1.294 4.488) 5.181 78.119 ( -2.635 -1.521 -1.895) 3.584 78.974 ( 20.764 11.988 11.021) 26.388 79.865 ( 42.562 24.573 -62.413) 79.440 89.352 ( 9.847 5.685 3.464) 11.886 90.627 ( -4.806 -2.775 2.727) 6.183 ======================= Grid point 96 (29/85) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 7.369 4.254 7.973) 11.660 1.186 ( 5.415 3.127 7.646) 9.877 1.650 ( -4.538 -2.620 0.169) 5.243 1.788 ( -0.200 -0.115 2.699) 2.709 1.798 ( 1.121 0.647 -0.958) 1.610 2.018 ( -1.512 -0.873 -0.930) 1.978 2.103 ( -2.991 -1.727 1.841) 3.913 2.166 ( -10.239 -5.912 -0.063) 11.823 2.319 ( 7.269 4.197 3.218) 8.989 2.393 ( 3.160 1.824 -3.497) 5.054 2.511 ( 2.115 1.221 -2.511) 3.503 2.677 ( -2.740 -1.582 -0.679) 3.236 2.918 ( -1.806 -1.043 5.923) 6.279 3.148 ( 2.319 1.339 -1.197) 2.933 3.244 ( -1.812 -1.046 4.025) 4.537 3.605 ( 2.089 1.206 -10.828) 11.094 3.994 ( -1.776 -1.025 1.962) 2.838 4.207 ( -11.368 -6.563 8.502) 15.639 4.664 ( 3.704 2.139 -3.045) 5.251 4.896 ( -3.581 -2.067 3.973) 5.734 5.342 ( -2.095 -1.209 -5.361) 5.882 5.372 ( 2.257 1.303 5.325) 5.929 5.586 ( 7.103 4.101 -2.243) 8.503 5.934 ( -1.642 -0.948 -5.328) 5.655 10.130 ( 2.355 1.359 0.119) 2.721 10.147 ( 1.786 1.031 -1.050) 2.315 12.940 ( -1.741 -1.005 -2.781) 3.432 12.990 ( -0.040 -0.023 3.467) 3.468 13.367 ( 2.849 1.645 -6.009) 6.851 13.432 ( 3.439 1.985 1.163) 4.137 26.311 ( 4.264 2.462 4.179) 6.458 26.739 ( -9.940 -5.739 -1.788) 11.617 28.296 ( 1.950 1.126 1.720) 2.833 28.357 ( 2.491 1.438 6.411) 7.027 29.008 ( -0.847 -0.489 -1.660) 1.926 29.222 ( 0.183 0.106 -3.753) 3.759 29.288 ( 0.999 0.577 0.419) 1.228 29.525 ( -15.087 -8.711 8.186) 19.249 31.469 ( 2.339 1.351 0.298) 2.717 31.580 ( -0.857 -0.495 -0.004) 0.989 31.813 ( 3.278 1.893 0.638) 3.839 31.885 ( 0.380 0.219 -5.961) 5.977 78.054 ( -1.881 -1.086 -2.115) 3.031 78.111 ( 1.652 0.954 6.673) 6.941 79.594 ( 29.598 17.088 14.284) 37.042 79.854 ( 10.000 5.773 -49.109) 50.448 89.613 ( 13.393 7.733 1.382) 15.527 90.537 ( -7.141 -4.123 3.860) 9.105 ======================= Grid point 97 (30/85) ======================= q-point: (-0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -5.259 -3.036 1.040) 6.161 1.264 ( 4.069 2.349 5.705) 7.391 1.648 ( 3.211 1.854 1.533) 4.012 1.803 ( -7.362 -4.251 2.034) 8.741 1.851 ( 3.907 2.256 1.448) 4.738 1.866 ( -5.580 -3.222 -0.532) 6.465 2.000 ( -0.216 -0.125 0.335) 0.418 2.090 ( -2.902 -1.676 1.299) 3.594 2.396 ( 0.140 0.081 -8.411) 8.412 2.442 ( 2.981 1.721 -7.254) 8.029 2.541 ( 2.775 1.602 -0.365) 3.225 2.653 ( 1.877 1.084 -0.325) 2.192 2.890 ( -11.037 -6.372 -0.165) 12.745 2.983 ( 1.219 0.704 12.190) 12.271 3.460 ( 9.390 5.421 -7.237) 13.036 3.691 ( 10.606 6.123 1.359) 12.322 3.778 ( -18.335 -10.586 -0.588) 21.180 4.160 ( -3.817 -2.204 10.122) 11.040 4.698 ( 2.044 1.180 -2.169) 3.205 4.867 ( -2.329 -1.345 2.834) 3.907 5.236 ( -2.321 -1.340 -6.202) 6.757 5.467 ( 2.258 1.303 5.579) 6.158 5.738 ( 9.251 5.341 -2.212) 10.909 5.839 ( -3.922 -2.264 -3.063) 5.468 10.158 ( 0.263 0.152 -1.125) 1.165 10.177 ( 1.899 1.097 0.486) 2.246 12.893 ( -0.798 -0.461 -1.763) 1.989 13.034 ( 0.738 0.426 4.624) 4.702 13.353 ( 1.045 0.604 -5.321) 5.456 13.511 ( 3.501 2.022 0.739) 4.110 26.450 ( 6.273 3.622 2.974) 7.830 26.522 ( -9.928 -5.732 -1.932) 11.626 28.314 ( -1.256 -0.725 0.715) 1.617 28.437 ( -0.248 -0.143 5.480) 5.487 28.983 ( 0.664 0.383 -3.209) 3.300 29.185 ( -1.279 -0.738 -2.874) 3.232 29.314 ( 0.701 0.404 1.321) 1.549 29.348 ( -7.845 -4.529 4.191) 9.981 31.520 ( 2.090 1.207 0.793) 2.540 31.561 ( -1.195 -0.690 0.563) 1.490 31.824 ( -1.356 -0.783 -4.953) 5.194 31.892 ( 4.148 2.395 0.296) 4.799 78.008 ( -1.101 -0.636 -1.549) 2.004 78.201 ( 0.548 0.317 8.167) 8.192 79.490 ( -6.052 -3.494 -35.800) 36.476 80.416 ( 37.976 21.925 17.007) 47.033 89.896 ( 13.546 7.821 0.505) 15.650 90.406 ( -10.045 -5.800 4.789) 12.549 ======================= Grid point 98 (31/85) ======================= q-point: (-0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -10.330 -5.964 -0.625) 11.945 1.269 ( -9.879 -5.703 3.368) 11.894 1.627 ( -2.057 -1.188 0.168) 2.381 1.708 ( 0.592 0.342 0.631) 0.930 1.895 ( 0.846 0.488 1.629) 1.900 1.979 ( 5.946 3.433 -0.419) 6.879 2.018 ( 1.835 1.059 2.781) 3.496 2.045 ( -1.503 -0.868 0.030) 1.736 2.253 ( -4.952 -2.859 -8.204) 10.000 2.351 ( -0.451 -0.260 -8.490) 8.505 2.613 ( 3.482 2.010 0.293) 4.031 2.700 ( 1.514 0.874 0.687) 1.879 2.787 ( -1.743 -1.007 1.098) 2.293 3.157 ( -4.905 -2.832 9.572) 11.122 3.358 ( -12.695 -7.329 0.560) 14.669 3.536 ( 8.421 4.862 -11.635) 15.163 3.911 ( 7.377 4.259 2.220) 8.803 4.187 ( -2.651 -1.531 10.377) 10.819 4.711 ( 0.961 0.555 -1.233) 1.659 4.854 ( -1.491 -0.861 2.776) 3.267 5.147 ( -1.361 -0.786 -5.570) 5.788 5.553 ( 1.022 0.590 4.810) 4.953 5.728 ( -4.740 -2.737 -0.960) 5.557 5.907 ( 9.596 5.540 -2.471) 11.352 10.141 ( -0.876 -0.506 -0.972) 1.403 10.205 ( 0.174 0.100 0.621) 0.652 12.877 ( 0.357 0.206 -0.929) 1.017 13.102 ( 1.547 0.893 5.321) 5.613 13.319 ( 0.012 0.007 -4.344) 4.344 13.582 ( 3.378 1.950 -0.346) 3.916 26.311 ( -9.170 -5.295 -1.891) 10.757 26.615 ( 7.923 4.575 1.924) 9.349 28.267 ( -3.541 -2.044 0.341) 4.103 28.435 ( -4.227 -2.440 3.786) 6.177 28.977 ( 1.697 0.980 -3.496) 4.008 29.116 ( -3.305 -1.908 -0.997) 3.945 29.289 ( -0.990 -0.572 0.970) 1.499 29.336 ( 0.294 0.170 1.194) 1.241 31.543 ( -1.362 -0.786 1.233) 1.999 31.564 ( 1.499 0.865 0.884) 1.943 31.747 ( -2.045 -1.181 -4.289) 4.896 31.982 ( 4.618 2.666 0.101) 5.334 77.982 ( -0.558 -0.322 -0.374) 0.744 78.276 ( -0.766 -0.442 8.612) 8.657 79.027 ( -11.518 -6.650 -25.296) 28.579 81.406 ( 44.688 25.801 16.694) 54.234 90.156 ( 11.773 6.797 0.656) 13.610 90.211 ( -13.674 -7.895 4.266) 16.356 ======================= Grid point 99 (32/85) ======================= q-point: (-0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -12.377 -7.146 0.179) 14.292 1.006 ( -16.560 -9.561 3.218) 19.391 1.689 ( 4.608 2.661 1.351) 5.490 1.691 ( -2.958 -1.708 1.728) 3.828 1.918 ( 0.826 0.477 2.258) 2.451 1.953 ( -6.650 -3.839 -5.818) 9.634 2.043 ( 2.794 1.613 -1.680) 3.638 2.056 ( 0.021 0.012 -0.750) 0.750 2.231 ( 6.876 3.970 1.044) 8.008 2.355 ( 5.642 3.258 -3.411) 7.354 2.619 ( -26.910 -15.536 2.654) 31.186 2.677 ( 2.765 1.596 -0.151) 3.197 2.770 ( -3.149 -1.818 -0.688) 3.701 2.773 ( 0.047 0.027 -1.759) 1.759 3.528 ( 7.645 4.414 7.216) 11.402 3.605 ( 8.122 4.689 -10.322) 13.946 4.006 ( 2.209 1.275 -1.598) 3.010 4.257 ( 1.098 0.634 9.573) 9.656 4.727 ( 0.936 0.540 1.616) 1.945 4.856 ( -1.204 -0.695 3.505) 3.771 5.067 ( -2.095 -1.210 -5.352) 5.873 5.528 ( -6.519 -3.764 1.299) 7.638 5.691 ( 0.392 0.226 2.578) 2.617 6.075 ( 9.494 5.481 -3.105) 11.394 10.112 ( -1.125 -0.650 -0.652) 1.454 10.192 ( -1.948 -1.124 0.383) 2.281 12.887 ( 1.127 0.651 -0.369) 1.353 13.184 ( 1.714 0.989 5.046) 5.420 13.280 ( -0.392 -0.226 -3.207) 3.239 13.635 ( 3.163 1.826 -3.128) 4.809 26.127 ( -7.639 -4.410 -0.846) 8.861 26.800 ( 9.083 5.244 1.119) 10.547 28.191 ( -4.044 -2.335 0.246) 4.676 28.342 ( -7.472 -4.314 2.325) 8.936 28.991 ( 1.708 0.986 -0.191) 1.982 29.054 ( -2.014 -1.163 -0.501) 2.379 29.298 ( 0.943 0.545 0.027) 1.090 29.346 ( -0.007 -0.004 0.432) 0.432 31.527 ( -1.603 -0.926 1.448) 2.351 31.594 ( 0.855 0.493 0.691) 1.205 31.672 ( -1.785 -1.031 -3.383) 3.961 32.073 ( 4.407 2.544 -0.502) 5.113 77.977 ( -0.406 -0.234 1.051) 1.151 78.323 ( -2.027 -1.170 7.854) 8.195 78.605 ( -10.708 -6.182 -17.204) 21.187 82.449 ( 47.150 27.222 3.758) 54.574 89.921 ( -17.489 -10.098 -0.005) 20.195 90.375 ( 9.122 5.266 1.182) 10.599 ======================= Grid point 100 (33/85) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( -13.252 -7.651 2.569) 15.516 0.713 ( -16.422 -9.481 6.653) 20.096 1.595 ( -24.803 -14.320 -0.154) 28.641 1.655 ( -6.456 -3.727 6.157) 9.668 1.765 ( 1.659 0.958 1.230) 2.277 1.932 ( -1.900 -1.097 2.247) 3.140 2.029 ( -4.710 -2.720 -5.025) 7.405 2.190 ( -6.668 -3.850 11.444) 13.793 2.216 ( 14.900 8.602 -0.749) 17.221 2.382 ( 6.595 3.807 -2.707) 8.082 2.466 ( 6.204 3.582 -0.624) 7.191 2.711 ( 1.375 0.794 -2.105) 2.637 2.765 ( 1.484 0.857 -1.897) 2.556 2.811 ( 1.899 1.097 4.369) 4.888 3.643 ( 1.951 1.126 -6.664) 7.035 3.651 ( -0.794 -0.458 4.814) 4.901 4.016 ( 4.287 2.475 -6.544) 8.206 4.394 ( 5.223 3.016 4.355) 7.439 4.799 ( 1.902 1.098 7.061) 7.394 4.863 ( -2.041 -1.178 4.698) 5.255 4.959 ( -3.258 -1.881 -4.889) 6.168 5.382 ( -8.200 -4.734 0.978) 9.519 5.724 ( 0.330 0.190 1.859) 1.897 6.212 ( 7.356 4.247 -6.594) 10.753 10.087 ( -0.803 -0.464 -0.369) 0.998 10.139 ( -3.082 -1.779 -0.180) 3.563 12.910 ( 1.295 0.748 -0.061) 1.497 13.249 ( -0.237 -0.137 -1.988) 2.007 13.250 ( 0.724 0.418 3.510) 3.608 13.624 ( 0.774 0.447 -11.775) 11.809 26.007 ( -4.556 -2.630 3.134) 6.123 26.992 ( 9.149 5.282 0.325) 10.569 28.112 ( -3.680 -2.125 -0.959) 4.357 28.196 ( -8.506 -4.911 2.031) 10.029 29.024 ( -0.814 -0.470 -0.069) 0.943 29.098 ( 5.341 3.084 15.735) 16.900 29.316 ( 1.015 0.586 -0.669) 1.349 29.344 ( -0.147 -0.085 -0.592) 0.616 31.497 ( -2.046 -1.181 -0.201) 2.371 31.611 ( 0.347 0.200 0.373) 0.548 31.627 ( -0.594 -0.343 -0.872) 1.109 32.135 ( 2.706 1.562 -3.351) 4.581 77.978 ( -1.097 -0.634 1.694) 2.115 78.310 ( -5.789 -3.342 -10.055) 12.074 78.335 ( -3.026 -1.747 5.988) 6.933 83.076 ( 24.476 14.131 -60.250) 66.549 89.503 ( -19.728 -11.390 -8.453) 24.298 90.541 ( 6.079 3.510 1.573) 7.194 ======================= Grid point 103 (34/85) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -0.000 -0.353 15.151) 15.155 0.924 ( -0.000 9.026 16.604) 18.899 1.349 ( 0.000 25.941 16.078) 30.519 1.804 ( -0.000 -0.452 0.095) 0.462 1.830 ( -0.000 -4.656 2.146) 5.126 1.946 ( -0.000 1.076 1.569) 1.902 1.980 ( -0.000 2.874 3.252) 4.340 2.352 ( -0.000 -9.571 -4.456) 10.557 2.358 ( -0.000 -4.649 -3.821) 6.018 2.512 ( 0.000 3.161 -2.757) 4.195 2.764 ( -0.000 -13.337 1.187) 13.389 2.781 ( -0.000 -11.027 1.334) 11.107 2.792 ( -0.000 -3.480 -0.631) 3.537 3.072 ( -0.000 -3.396 6.360) 7.210 3.439 ( 0.000 1.983 -4.296) 4.732 3.694 ( 0.000 10.464 2.945) 10.870 3.856 ( -0.000 -12.924 -8.982) 15.739 4.438 ( 0.000 17.339 -7.830) 19.026 4.711 ( -0.000 -10.439 7.753) 13.003 5.005 ( -0.000 1.147 4.685) 4.824 5.258 ( 0.000 9.513 1.096) 9.576 5.271 ( -0.000 -10.103 1.060) 10.158 5.724 ( 0.000 2.328 -0.894) 2.494 5.770 ( 0.000 6.201 -10.277) 12.003 10.061 ( 0.000 0.388 -0.536) 0.662 10.067 ( 0.000 2.140 -0.509) 2.199 12.947 ( -0.000 -1.199 0.827) 1.456 13.045 ( 0.000 7.021 -2.963) 7.620 13.216 ( -0.000 -1.843 -0.866) 2.037 13.302 ( 0.000 3.045 0.633) 3.110 26.192 ( -0.000 -1.129 4.856) 4.985 27.104 ( -0.000 -5.733 -2.966) 6.455 28.119 ( -0.000 1.622 5.973) 6.189 28.188 ( -0.000 6.176 6.238) 8.778 29.063 ( -0.000 -1.331 2.724) 3.031 29.252 ( 0.000 0.301 -4.030) 4.041 29.254 ( 0.000 0.576 -3.087) 3.140 30.401 ( -0.000 -37.147 7.211) 37.841 31.398 ( 0.000 1.641 -1.315) 2.103 31.566 ( 0.000 6.087 -3.502) 7.023 31.667 ( -0.000 -0.907 0.936) 1.303 31.791 ( 0.000 10.242 -4.303) 11.109 77.925 ( 0.000 1.008 -0.356) 1.069 78.245 ( -0.000 -6.585 2.253) 6.960 78.322 ( 0.000 18.156 -2.313) 18.303 79.009 ( 0.000 69.619 -21.932) 72.992 89.232 ( -0.000 2.774 7.149) 7.668 90.698 ( -0.000 -2.158 1.367) 2.554 ======================= Grid point 104 (35/85) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 4.219 2.803 12.207) 13.217 1.115 ( -2.939 10.460 14.793) 18.354 1.744 ( 4.045 0.091 4.525) 6.070 1.799 ( 0.864 -0.458 0.490) 1.094 1.846 ( 2.162 6.255 4.541) 8.026 1.922 ( -1.382 7.899 3.973) 8.950 2.066 ( 2.483 -0.563 1.269) 2.845 2.142 ( -6.147 -4.784 -1.818) 7.999 2.332 ( 2.552 -4.693 -2.424) 5.866 2.504 ( -1.301 0.386 -1.357) 1.920 2.587 ( -6.244 -15.635 0.367) 16.840 2.744 ( -0.980 -2.061 -0.165) 2.288 2.785 ( 7.869 -7.454 0.942) 10.880 3.059 ( -4.932 1.885 6.260) 8.190 3.388 ( -1.859 -0.053 -5.190) 5.513 3.665 ( -2.172 -6.899 -8.030) 10.806 3.890 ( 6.799 7.138 2.836) 10.257 4.512 ( 0.679 11.639 -5.952) 13.090 4.622 ( -8.926 -7.012 6.753) 13.208 5.027 ( -2.671 -3.016 3.854) 5.575 5.223 ( 4.006 -3.679 0.615) 5.474 5.369 ( 0.458 8.789 1.813) 8.986 5.594 ( -6.605 0.993 -5.223) 8.479 5.850 ( 7.265 0.593 -6.606) 9.837 10.069 ( 1.255 0.613 -0.459) 1.470 10.094 ( 1.169 2.925 -0.651) 3.217 12.954 ( 0.905 -1.509 0.687) 1.888 13.038 ( -2.985 2.434 -1.568) 4.159 13.233 ( 4.766 -0.164 -3.095) 5.686 13.348 ( 1.631 3.129 0.606) 3.580 26.236 ( 0.956 -0.286 5.115) 5.211 26.984 ( -5.045 -6.269 -2.760) 8.507 28.214 ( 2.434 2.284 5.921) 6.797 28.307 ( 0.703 6.091 6.284) 8.780 29.054 ( -1.429 -2.463 1.024) 3.026 29.217 ( 0.090 0.481 -4.485) 4.511 29.251 ( 1.073 1.243 -1.127) 1.992 30.047 ( -15.071 -24.059 7.302) 29.314 31.414 ( 1.079 2.018 -0.309) 2.309 31.590 ( 0.378 1.721 -1.248) 2.159 31.698 ( 3.984 -0.913 -0.295) 4.098 31.834 ( 1.669 5.684 -5.543) 8.112 77.989 ( 5.800 -0.813 0.963) 5.935 78.161 ( -4.267 -1.596 1.566) 4.818 78.675 ( 25.293 8.120 -0.148) 26.564 79.421 ( 10.790 51.652 -31.277) 61.340 89.357 ( 3.478 5.421 7.244) 9.694 90.672 ( -2.046 -2.521 1.140) 3.441 ======================= Grid point 105 (36/85) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 5.498 4.162 9.058) 11.384 1.285 ( -1.674 7.698 10.964) 13.500 1.704 ( -5.666 -4.030 0.869) 7.007 1.770 ( 0.167 -2.462 -0.759) 2.582 1.800 ( -0.283 -2.725 1.261) 3.015 2.019 ( -0.782 -1.903 -0.196) 2.067 2.145 ( -0.813 0.972 2.354) 2.673 2.200 ( 1.970 3.097 2.114) 4.236 2.314 ( 1.262 -2.847 -2.924) 4.272 2.349 ( -2.593 -6.646 2.955) 7.722 2.493 ( -0.470 1.767 -2.346) 2.975 2.692 ( -2.117 -2.269 -1.091) 3.289 2.884 ( 7.607 -4.608 1.921) 9.099 3.108 ( 1.896 -0.944 0.018) 2.118 3.287 ( -2.311 -1.827 -0.098) 2.947 3.540 ( -2.487 4.551 -5.484) 7.548 4.048 ( 2.199 4.832 3.786) 6.521 4.428 ( -15.137 -2.260 5.216) 16.169 4.590 ( 4.395 1.387 -2.542) 5.263 4.968 ( -4.258 -3.033 2.656) 5.864 5.299 ( 4.442 -0.698 -1.775) 4.834 5.396 ( -1.966 0.833 -0.453) 2.183 5.537 ( 1.755 5.563 -1.810) 6.107 5.865 ( 2.496 -1.208 -4.967) 5.689 10.102 ( 2.536 0.975 -0.137) 2.720 10.131 ( 1.147 2.697 -0.886) 3.062 12.937 ( -1.535 -0.919 -1.296) 2.209 13.023 ( -0.352 0.104 2.784) 2.808 13.268 ( 4.364 -0.248 -4.786) 6.482 13.411 ( 2.614 2.983 0.185) 3.971 26.311 ( 2.914 0.623 4.516) 5.410 26.807 ( -8.030 -5.856 -2.427) 10.230 28.316 ( 1.327 2.565 4.620) 5.449 28.419 ( 0.506 4.025 6.307) 7.499 29.004 ( -1.704 -2.298 -1.240) 3.118 29.185 ( 0.439 0.747 -4.607) 4.688 29.280 ( 1.287 0.714 1.095) 1.835 29.716 ( -14.072 -14.469 5.496) 20.918 31.456 ( 1.891 1.922 0.642) 2.771 31.590 ( -0.632 0.607 -0.159) 0.890 31.751 ( 4.713 -0.481 -1.422) 4.946 31.836 ( 0.669 2.192 -4.880) 5.391 78.030 ( 0.973 -3.252 -0.924) 3.518 78.165 ( 1.247 1.306 5.892) 6.163 79.156 ( 29.625 8.792 -9.758) 32.406 79.631 ( 7.671 27.128 -19.795) 34.447 89.558 ( 7.563 7.259 5.999) 12.078 90.615 ( -4.018 -2.678 1.176) 4.970 ======================= Grid point 106 (37/85) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 2.085 1.243 5.186) 5.726 1.348 ( -4.784 3.194 4.966) 7.599 1.630 ( -0.061 -3.023 2.154) 3.712 1.775 ( 1.702 -4.606 0.191) 4.914 1.832 ( 3.707 1.498 2.253) 4.589 1.965 ( -9.898 -9.065 0.525) 13.432 2.019 ( -1.444 -0.977 1.129) 2.077 2.144 ( -3.177 -0.207 1.829) 3.672 2.339 ( 0.116 2.971 -6.116) 6.800 2.379 ( 0.274 2.362 -4.913) 5.458 2.504 ( 2.682 0.539 -0.537) 2.788 2.650 ( -0.125 0.061 -0.158) 0.211 2.936 ( -1.863 -10.855 -2.385) 11.269 2.986 ( 4.306 -4.493 4.414) 7.629 3.363 ( 1.616 7.477 -3.381) 8.363 3.629 ( 7.519 8.136 3.334) 11.569 4.022 ( -17.013 1.521 0.890) 17.104 4.274 ( -4.824 -4.564 8.899) 11.104 4.646 ( 3.930 1.047 -1.736) 4.422 4.906 ( -2.672 -3.411 1.442) 4.567 5.219 ( -3.602 -0.602 -6.144) 7.147 5.485 ( 5.426 1.836 4.043) 7.011 5.629 ( 5.729 5.002 -2.502) 8.007 5.826 ( -0.860 -1.833 -3.084) 3.689 10.151 ( 0.719 1.498 -0.793) 1.842 10.155 ( 2.238 1.271 -0.016) 2.574 12.893 ( -1.531 -0.551 -0.916) 1.867 13.066 ( 1.074 0.258 4.568) 4.699 13.273 ( 3.027 -0.896 -5.054) 5.959 13.478 ( 3.142 2.735 -0.794) 4.240 26.415 ( 5.058 1.280 3.455) 6.258 26.605 ( -9.546 -5.011 -2.156) 10.995 28.365 ( -2.303 1.933 3.002) 4.248 28.498 ( -0.471 0.946 5.678) 5.776 28.955 ( -0.408 -1.268 -1.920) 2.337 29.159 ( 0.389 1.086 -4.309) 4.461 29.311 ( 0.751 -0.776 1.860) 2.151 29.474 ( -10.145 -7.797 3.277) 13.208 31.508 ( 1.871 1.145 0.990) 2.407 31.585 ( -1.011 0.857 0.673) 1.487 31.774 ( 1.173 -0.692 -4.784) 4.974 31.843 ( 3.566 1.253 -1.090) 3.933 77.996 ( -0.330 -2.110 -0.785) 2.276 78.269 ( 2.053 0.461 7.794) 8.073 79.248 ( -0.840 8.338 -28.651) 29.852 80.103 ( 36.888 14.953 6.437) 40.321 89.805 ( 10.139 6.902 4.660) 13.120 90.521 ( -6.697 -2.846 0.845) 7.325 ======================= Grid point 107 (38/85) ======================= q-point: (-0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -10.245 -3.536 1.153) 10.899 1.376 ( -4.817 -2.085 4.324) 6.801 1.605 ( -0.871 -8.475 0.518) 8.535 1.710 ( 0.396 -2.683 1.585) 3.141 1.863 ( 0.680 -0.117 -1.053) 1.259 1.949 ( 3.647 3.009 1.781) 5.052 2.032 ( 0.580 -0.436 2.953) 3.041 2.100 ( -3.986 1.254 0.929) 4.281 2.245 ( -4.359 0.826 -8.046) 9.188 2.289 ( -2.798 -0.248 -6.727) 7.290 2.567 ( 4.460 0.585 0.257) 4.505 2.681 ( 2.242 1.344 0.597) 2.681 2.827 ( -2.738 -1.044 -0.022) 2.931 3.159 ( 15.032 -2.777 3.406) 15.662 3.405 ( 0.549 6.207 -1.455) 6.399 3.636 ( -28.611 -5.378 -0.689) 29.120 3.833 ( 7.473 1.328 2.888) 8.121 4.308 ( -1.512 0.656 8.209) 8.373 4.689 ( 1.978 0.877 -0.570) 2.238 4.860 ( 0.311 -4.390 0.654) 4.449 5.129 ( -2.392 0.999 -4.131) 4.877 5.602 ( 0.936 3.218 4.641) 5.724 5.748 ( 6.507 0.979 -3.586) 7.494 5.763 ( 1.112 0.064 -2.170) 2.439 10.146 ( -0.991 0.788 -1.038) 1.637 10.201 ( 1.575 0.507 0.444) 1.713 12.871 ( -0.360 -0.102 -0.178) 0.415 13.136 ( 1.617 0.864 5.118) 5.436 13.257 ( 1.971 -1.347 -4.438) 5.039 13.535 ( 3.212 2.541 -2.525) 4.811 26.400 ( -9.864 -3.905 -1.599) 10.729 26.547 ( 7.176 1.727 2.370) 7.752 28.337 ( -5.234 0.264 1.853) 5.558 28.512 ( -3.236 -1.779 3.934) 5.396 28.943 ( 1.161 -0.089 -0.582) 1.302 29.127 ( -1.466 0.526 -3.290) 3.640 29.302 ( -1.560 -4.029 1.992) 4.758 29.362 ( -2.357 -0.036 0.987) 2.556 31.540 ( 0.927 -0.585 0.649) 1.274 31.594 ( -0.854 2.281 1.725) 2.984 31.719 ( -1.065 -1.302 -4.438) 4.747 31.919 ( 5.436 1.526 -0.886) 5.715 77.978 ( 0.137 -1.196 0.236) 1.227 78.357 ( 0.780 -1.084 6.892) 7.020 78.962 ( -12.036 4.035 -19.787) 23.509 80.946 ( 49.354 14.768 2.942) 51.600 90.054 ( 10.634 4.596 3.866) 12.213 90.367 ( -10.641 -2.910 -1.067) 11.084 ======================= Grid point 108 (39/85) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -12.882 -3.701 1.780) 13.521 1.184 ( -13.783 -10.615 4.392) 17.943 1.622 ( 5.044 0.208 1.219) 5.194 1.739 ( 1.706 0.660 0.852) 2.018 1.841 ( 0.985 -4.257 -3.033) 5.319 1.976 ( -1.188 0.312 -0.926) 1.538 2.054 ( -0.756 -0.347 -0.893) 1.221 2.100 ( -2.483 4.711 1.566) 5.551 2.166 ( 1.660 0.649 -0.094) 1.785 2.270 ( 4.637 3.892 -3.110) 6.806 2.637 ( 3.707 0.527 0.165) 3.748 2.726 ( 1.330 -1.444 0.744) 2.099 2.796 ( -1.987 1.634 0.347) 2.596 3.073 ( -35.484 -6.894 2.149) 36.211 3.373 ( 14.633 2.122 -9.223) 17.427 3.535 ( 5.478 4.468 7.544) 10.339 3.920 ( 4.602 -4.581 0.311) 6.501 4.357 ( -1.847 1.448 5.806) 6.262 4.717 ( 1.786 -0.920 1.459) 2.483 4.855 ( 2.298 -3.219 0.348) 3.971 5.077 ( -3.321 2.360 -1.504) 4.343 5.608 ( -5.195 -1.616 1.069) 5.544 5.719 ( -0.823 0.551 1.350) 1.675 5.913 ( 11.754 3.580 -4.627) 13.130 10.123 ( -1.461 0.377 -0.784) 1.701 10.211 ( -0.832 -0.386 0.229) 0.945 12.876 ( 0.674 0.322 0.309) 0.809 13.204 ( 2.180 -1.017 0.587) 2.477 13.243 ( 0.796 0.315 0.548) 1.016 13.566 ( 2.497 2.639 -5.528) 6.615 26.220 ( -8.953 -2.422 -0.081) 9.276 26.703 ( 9.139 1.754 1.424) 9.414 28.259 ( -5.992 -0.847 0.989) 6.132 28.441 ( -6.633 -3.423 2.361) 7.829 28.986 ( 2.771 0.640 4.010) 4.916 29.072 ( -2.309 -0.100 -1.707) 2.874 29.285 ( 0.628 -0.952 0.573) 1.277 29.352 ( -0.544 0.029 -0.114) 0.556 31.541 ( -0.352 -1.220 0.450) 1.347 31.621 ( -0.990 2.742 1.811) 3.432 31.652 ( -1.108 -1.425 -3.313) 3.773 32.006 ( 5.393 1.566 -1.507) 5.814 77.982 ( 0.425 -0.833 1.438) 1.715 78.372 ( -0.444 -4.679 -1.248) 4.863 78.674 ( -15.305 6.757 -4.506) 17.326 81.805 ( 51.285 11.882 -13.653) 54.385 90.081 ( -15.105 -5.138 -5.306) 16.814 90.299 ( 8.377 3.717 2.936) 9.624 ======================= Grid point 109 (40/85) ======================= q-point: (-0.11 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -13.986 -2.611 3.796) 14.726 0.933 ( -14.626 -8.585 7.287) 18.459 1.688 ( -0.194 -1.161 2.777) 3.016 1.749 ( -0.705 -0.797 -1.326) 1.700 1.820 ( 0.232 -0.288 -0.322) 0.490 1.984 ( -0.761 1.020 3.448) 3.675 2.053 ( 4.068 1.510 -1.216) 4.507 2.088 ( -6.249 1.248 0.961) 6.445 2.263 ( 9.015 0.320 -0.522) 9.035 2.377 ( 6.437 3.838 -1.930) 7.739 2.483 ( -22.604 -4.624 5.354) 23.685 2.696 ( 0.693 0.830 0.761) 1.322 2.747 ( -3.323 0.991 0.291) 3.479 2.839 ( 1.371 1.151 3.008) 3.500 3.497 ( 10.152 2.773 -8.479) 13.515 3.705 ( 2.378 2.909 5.201) 6.416 3.922 ( 2.573 -3.073 -2.618) 4.787 4.393 ( 1.596 -1.194 3.553) 4.074 4.763 ( 4.484 -5.739 3.531) 8.094 4.848 ( -0.333 -2.694 -1.100) 2.929 5.055 ( -3.802 5.652 2.596) 7.290 5.488 ( -8.307 -2.725 0.727) 8.773 5.721 ( 0.488 -2.269 -0.071) 2.322 6.061 ( 8.881 4.474 -6.437) 11.846 10.099 ( -1.338 0.381 -0.479) 1.471 10.174 ( -3.018 -0.872 -0.328) 3.159 12.899 ( 1.177 0.637 0.549) 1.446 13.191 ( 2.160 -3.494 -3.475) 5.380 13.290 ( -0.281 1.357 3.774) 4.021 13.540 ( -0.773 3.285 -10.323) 10.860 26.103 ( -6.101 -0.566 3.047) 6.843 26.873 ( 10.382 1.062 0.459) 10.446 28.170 ( -5.667 -0.683 0.544) 5.734 28.311 ( -8.515 -3.640 2.020) 9.478 29.033 ( -1.007 0.009 -0.603) 1.174 29.151 ( 8.555 1.637 14.146) 16.612 29.298 ( 1.015 0.153 -0.344) 1.082 29.338 ( -0.374 -0.344 -1.169) 1.274 31.508 ( -1.999 -1.598 -1.261) 2.853 31.611 ( -0.037 -0.571 -0.922) 1.085 31.648 ( -1.056 2.688 1.736) 3.370 32.067 ( 3.495 0.935 -3.562) 5.077 77.993 ( -0.311 -1.499 1.956) 2.484 78.245 ( -2.385 -3.459 -8.195) 9.209 78.565 ( -12.914 9.574 7.861) 17.894 82.216 ( 25.897 0.535 -56.383) 62.048 89.672 ( -22.120 -4.296 -10.240) 24.751 90.477 ( 7.919 1.203 3.160) 8.611 ======================= Grid point 113 (41/85) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -0.000 4.316 11.129) 11.936 1.378 ( -0.000 10.145 14.603) 17.781 1.728 ( -0.000 -4.993 2.450) 5.562 1.786 ( -0.000 -1.716 -0.409) 1.764 1.937 ( 0.000 4.042 2.924) 4.989 1.989 ( -0.000 -10.511 -1.955) 10.691 2.062 ( 0.000 11.039 4.716) 12.004 2.173 ( -0.000 -0.843 2.474) 2.614 2.236 ( 0.000 -1.414 -2.061) 2.500 2.466 ( -0.000 -17.861 1.660) 17.938 2.523 ( 0.000 -0.117 -2.869) 2.871 2.666 ( -0.000 -1.310 -0.117) 1.316 2.730 ( -0.000 -2.756 -0.333) 2.776 3.188 ( -0.000 3.082 6.640) 7.321 3.259 ( -0.000 -12.733 -6.698) 14.387 3.646 ( 0.000 6.403 -6.794) 9.336 3.931 ( 0.000 8.017 5.263) 9.590 4.513 ( 0.000 2.823 -3.264) 4.316 4.751 ( -0.000 2.574 4.289) 5.002 5.041 ( -0.000 -1.131 1.197) 1.647 5.140 ( -0.000 -6.916 -0.578) 6.940 5.471 ( 0.000 9.258 2.359) 9.554 5.587 ( 0.000 -3.651 -10.709) 11.315 5.750 ( 0.000 2.498 -0.969) 2.679 10.058 ( 0.000 0.381 -0.493) 0.624 10.111 ( 0.000 3.865 -0.579) 3.908 12.948 ( -0.000 -0.863 1.411) 1.654 13.073 ( 0.000 2.157 -2.137) 3.037 13.155 ( -0.000 -2.423 -1.844) 3.045 13.370 ( 0.000 3.513 0.394) 3.535 26.269 ( -0.000 -0.819 4.944) 5.011 26.940 ( -0.000 -6.165 -3.033) 6.871 28.281 ( -0.000 3.264 6.967) 7.693 28.415 ( 0.000 6.446 5.993) 8.802 29.043 ( -0.000 -3.716 -0.193) 3.721 29.175 ( 0.000 0.596 -5.397) 5.429 29.255 ( 0.000 1.731 0.928) 1.964 29.988 ( -0.000 -23.642 4.050) 23.986 31.421 ( 0.000 2.471 -0.117) 2.474 31.600 ( 0.000 3.341 -1.018) 3.493 31.654 ( -0.000 -1.135 -0.401) 1.204 31.821 ( 0.000 3.566 -4.750) 5.939 77.930 ( 0.000 0.817 -0.969) 1.267 78.180 ( -0.000 -4.400 1.524) 4.657 78.625 ( 0.000 16.152 3.934) 16.624 79.519 ( 0.000 39.694 -25.316) 47.080 89.452 ( -0.000 5.617 8.346) 10.060 90.670 ( -0.000 -2.151 -0.186) 2.159 ======================= Grid point 114 (42/85) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 2.742 4.918 9.025) 10.638 1.523 ( -6.289 6.801 10.329) 13.874 1.729 ( 2.742 -2.766 3.208) 5.046 1.734 ( -2.307 -8.353 -0.601) 8.687 1.801 ( -5.109 -4.080 -0.913) 6.602 1.999 ( 1.525 -1.604 0.527) 2.275 2.168 ( 2.224 0.528 -0.453) 2.331 2.220 ( 3.459 -1.070 -1.302) 3.848 2.231 ( -2.696 -4.459 2.951) 5.988 2.327 ( 1.657 -7.512 4.273) 8.800 2.497 ( -1.199 1.434 -2.737) 3.314 2.664 ( -1.359 -3.074 -2.541) 4.213 2.772 ( 5.694 3.351 0.648) 6.639 3.046 ( -2.654 -11.298 -5.169) 12.704 3.307 ( 2.012 4.579 4.689) 6.856 3.629 ( -3.734 9.293 -3.737) 10.689 4.085 ( 3.714 6.252 6.141) 9.518 4.521 ( 2.740 -0.169 -1.571) 3.163 4.692 ( -13.905 2.652 2.379) 14.354 5.002 ( -2.860 -4.911 0.186) 5.686 5.167 ( 8.777 -1.681 -1.611) 9.081 5.414 ( -4.173 -3.255 -6.762) 8.586 5.573 ( 0.774 6.571 1.184) 6.722 5.785 ( 2.496 1.054 -2.148) 3.458 10.072 ( 1.867 0.477 -0.254) 1.944 10.143 ( 0.295 3.817 -0.651) 3.884 12.948 ( -1.216 -0.490 0.646) 1.461 13.050 ( -0.950 -0.273 1.203) 1.557 13.157 ( 4.042 -1.533 -3.370) 5.481 13.411 ( 1.146 3.358 -0.227) 3.555 26.315 ( 1.630 -0.888 4.337) 4.718 26.830 ( -4.393 -5.114 -2.840) 7.315 28.379 ( 0.626 3.369 6.412) 7.270 28.515 ( -0.642 4.962 5.496) 7.432 28.991 ( -1.323 -3.427 -1.486) 3.963 29.136 ( 0.764 0.910 -5.612) 5.737 29.288 ( 0.585 0.678 2.322) 2.489 29.776 ( -7.172 -16.895 2.556) 18.531 31.456 ( 1.284 2.367 0.662) 2.773 31.610 ( -0.899 1.475 0.042) 1.728 31.671 ( 3.359 0.201 -1.393) 3.642 31.804 ( 0.415 1.388 -4.314) 4.550 77.961 ( 3.401 -1.467 -0.690) 3.768 78.173 ( 1.980 -1.402 1.962) 3.120 78.917 ( 13.124 16.518 2.922) 21.299 79.597 ( 2.131 22.969 -20.689) 30.987 89.601 ( 3.249 5.635 8.056) 10.354 90.636 ( -1.497 -1.591 -1.267) 2.526 ======================= Grid point 115 (43/85) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 1.852 3.138 6.256) 7.240 1.507 ( -6.384 1.134 3.459) 7.349 1.617 ( -1.429 -7.764 1.275) 7.997 1.721 ( -0.795 -5.179 -1.690) 5.506 1.835 ( 2.160 4.420 6.561) 8.200 2.002 ( -2.651 -5.529 1.751) 6.377 2.031 ( -3.449 -6.462 0.111) 7.326 2.186 ( -0.566 0.580 -0.414) 0.910 2.314 ( 2.766 2.766 -2.092) 4.436 2.383 ( -0.332 1.231 0.187) 1.289 2.473 ( 0.417 0.057 -1.458) 1.517 2.588 ( 4.147 -6.283 -2.931) 8.079 2.783 ( -0.846 -6.276 -2.206) 6.706 2.949 ( 1.279 -2.169 -1.769) 3.077 3.419 ( 0.715 6.595 2.306) 7.023 3.664 ( 0.602 7.967 0.886) 8.038 4.232 ( -0.542 6.971 6.094) 9.275 4.465 ( -17.932 -2.596 3.349) 18.425 4.570 ( 5.014 0.575 -1.344) 5.222 4.896 ( -2.402 -7.736 -2.365) 8.439 5.206 ( -0.886 -0.264 -4.171) 4.272 5.382 ( 8.304 0.686 -1.271) 8.429 5.640 ( 0.126 4.730 1.050) 4.847 5.794 ( 0.553 -0.034 -1.909) 1.988 10.116 ( 3.225 0.618 0.112) 3.285 10.166 ( -0.345 2.890 -0.778) 3.013 12.915 ( -2.384 -0.482 0.193) 2.440 13.081 ( 1.869 -0.302 3.289) 3.795 13.170 ( 3.533 -1.364 -3.465) 5.133 13.455 ( 1.891 2.980 -1.381) 3.790 26.382 ( 3.675 -0.855 3.368) 5.057 26.676 ( -7.496 -3.612 -2.430) 8.668 28.456 ( -1.489 2.960 4.769) 5.807 28.569 ( -1.900 1.109 4.311) 4.840 28.934 ( -0.617 -2.069 -1.396) 2.571 29.115 ( 1.369 1.788 -5.092) 5.567 29.316 ( 0.210 -1.056 2.528) 2.748 29.557 ( -8.002 -9.958 1.372) 12.849 31.503 ( 1.343 1.418 0.993) 2.190 31.613 ( -0.317 1.164 0.713) 1.401 31.707 ( 2.277 0.790 -2.718) 3.632 31.791 ( 2.020 0.212 -2.535) 3.249 77.970 ( 0.815 -2.297 0.249) 2.450 78.249 ( 5.623 -0.391 1.281) 5.780 79.215 ( 0.244 19.125 -6.902) 20.334 79.739 ( 23.129 7.618 -5.621) 24.992 89.786 ( 6.296 4.286 7.156) 10.451 90.572 ( -3.439 -0.955 -2.585) 4.407 ======================= Grid point 116 (44/85) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -7.232 -2.055 2.915) 8.064 1.477 ( -5.431 0.330 3.058) 6.241 1.546 ( -0.194 -8.096 1.351) 8.211 1.661 ( 2.094 -4.761 -0.991) 5.295 1.882 ( -3.594 -1.317 -0.136) 3.830 1.945 ( 1.584 1.135 2.817) 3.425 2.038 ( 0.942 -1.079 2.089) 2.533 2.160 ( -2.567 1.132 -1.210) 3.055 2.232 ( -4.565 0.043 -5.736) 7.331 2.363 ( -6.007 3.836 0.592) 7.152 2.494 ( 5.200 -0.355 -0.202) 5.216 2.670 ( 3.080 1.180 0.558) 3.345 2.765 ( 10.966 -4.664 -1.729) 12.041 2.934 ( 2.775 -1.351 -3.631) 4.766 3.484 ( -0.922 4.235 4.108) 5.972 3.757 ( 3.628 1.201 0.241) 3.829 4.071 ( -27.252 -0.231 2.430) 27.361 4.388 ( 0.240 0.916 5.612) 5.691 4.647 ( 4.550 1.068 -0.067) 4.675 4.778 ( 0.902 -7.928 -3.780) 8.829 5.164 ( -2.501 2.535 -0.333) 3.577 5.543 ( 12.053 2.060 -2.879) 12.562 5.677 ( -0.743 2.343 1.415) 2.836 5.772 ( -1.272 -0.309 -0.983) 1.637 10.166 ( -0.619 1.556 -0.577) 1.771 10.174 ( 2.341 0.632 0.115) 2.428 12.886 ( -1.494 -0.194 0.861) 1.735 13.125 ( 2.918 -1.658 -1.872) 3.843 13.198 ( 2.265 0.541 2.491) 3.409 13.492 ( 2.234 2.709 -3.017) 4.630 26.471 ( 5.329 -0.977 2.196) 5.846 26.507 ( -8.570 -1.836 -1.573) 8.905 28.453 ( -6.018 1.385 2.595) 6.698 28.561 ( -1.838 -2.860 2.506) 4.223 28.925 ( 1.210 -0.247 0.714) 1.426 29.111 ( 0.622 2.687 -4.426) 5.215 29.311 ( -1.437 -3.826 2.572) 4.829 29.409 ( -4.400 -3.012 0.199) 5.336 31.531 ( 0.626 0.021 0.749) 0.976 31.634 ( 0.344 1.304 0.548) 1.455 31.692 ( -1.124 0.736 -2.275) 2.642 31.838 ( 5.177 0.802 -1.283) 5.393 77.969 ( 0.383 -1.306 1.421) 1.968 78.315 ( 4.299 -1.855 -2.725) 5.417 79.162 ( -15.508 14.680 -1.981) 21.446 80.302 ( 44.443 5.215 -4.610) 44.985 89.986 ( 8.385 1.736 6.375) 10.675 90.457 ( -6.972 -0.492 -4.970) 8.577 ======================= Grid point 117 (45/85) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -11.630 -1.785 2.848) 12.106 1.318 ( -10.297 -8.120 3.227) 13.504 1.569 ( 3.840 0.015 1.493) 4.120 1.663 ( 3.530 -3.302 -1.875) 5.185 1.832 ( -2.727 0.757 -1.916) 3.418 1.957 ( 1.741 -1.224 -1.452) 2.577 2.049 ( 0.413 -1.764 0.832) 1.993 2.109 ( -1.424 -0.510 -2.832) 3.211 2.229 ( 0.344 7.937 2.206) 8.245 2.317 ( -6.359 4.325 3.273) 8.358 2.577 ( 4.982 0.050 0.250) 4.988 2.710 ( 1.387 -0.758 2.225) 2.729 2.822 ( -0.766 1.731 -2.296) 2.975 3.039 ( 18.410 -1.150 -8.928) 20.493 3.524 ( -14.687 -0.730 -0.093) 14.706 3.633 ( -13.696 0.908 9.779) 16.853 3.827 ( 0.963 -4.114 0.705) 4.284 4.405 ( -0.332 -4.593 1.330) 4.794 4.690 ( 1.090 -0.337 -0.472) 1.235 4.766 ( 5.014 -1.373 -0.915) 5.278 5.163 ( -3.103 3.775 2.842) 5.653 5.634 ( 2.080 -2.277 -4.503) 5.458 5.725 ( 0.284 0.646 -1.233) 1.421 5.767 ( 5.483 3.589 1.619) 6.751 10.149 ( -1.837 1.217 -0.559) 2.273 10.208 ( 1.088 -0.249 0.124) 1.123 12.882 ( -0.385 0.214 1.351) 1.421 13.114 ( 2.737 -2.870 -4.480) 5.983 13.277 ( 1.328 1.873 5.156) 5.644 13.511 ( 1.838 2.859 -5.090) 6.121 26.346 ( -9.218 -0.177 -0.199) 9.222 26.587 ( 8.159 -1.178 1.287) 8.344 28.367 ( -7.273 -0.569 1.363) 7.421 28.506 ( -3.776 -3.952 1.175) 5.591 28.982 ( 3.427 0.514 4.341) 5.554 29.086 ( -1.603 1.922 -3.551) 4.345 29.282 ( -0.541 -2.311 2.171) 3.217 29.359 ( -1.188 -0.662 -0.859) 1.608 31.539 ( -0.100 -0.585 0.496) 0.774 31.621 ( -0.292 -1.390 -2.752) 3.096 31.690 ( -1.696 3.644 2.153) 4.560 31.918 ( 5.721 1.021 -1.640) 6.039 77.985 ( 0.417 -0.591 2.516) 2.618 78.281 ( 0.718 -3.176 -7.777) 8.431 79.057 ( -18.577 14.521 9.188) 25.306 80.958 ( 48.055 1.391 -17.401) 51.127 90.154 ( 1.793 -1.245 2.444) 3.277 90.271 ( -5.463 0.131 -5.139) 7.502 ======================= Grid point 118 (46/85) ======================= q-point: (-0.11 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -12.738 -0.139 4.151) 13.398 1.135 ( -11.663 -4.561 5.940) 13.860 1.659 ( 4.884 -3.641 2.420) 6.555 1.698 ( 5.751 1.129 -2.363) 6.319 1.780 ( -1.762 2.526 -2.095) 3.725 1.976 ( 2.756 1.143 -0.815) 3.093 2.051 ( 0.427 -0.369 1.659) 1.753 2.115 ( 5.936 -1.593 -1.562) 6.341 2.275 ( -7.344 4.249 4.354) 9.537 2.348 ( 1.274 5.839 1.523) 6.168 2.630 ( -0.319 -0.869 -0.978) 1.347 2.685 ( -2.135 -0.615 -1.667) 2.777 2.833 ( 2.014 -0.652 0.819) 2.270 3.094 ( -26.556 0.391 6.302) 27.296 3.225 ( 15.066 1.045 -9.293) 17.733 3.747 ( 0.631 2.568 5.375) 5.990 3.827 ( 5.438 -3.308 1.259) 6.489 4.346 ( 1.478 -10.910 0.234) 11.013 4.701 ( 0.963 0.604 -1.060) 1.554 4.817 ( 2.462 -1.290 1.107) 2.992 5.183 ( -3.273 4.520 4.550) 7.200 5.563 ( -3.287 -3.405 -2.403) 5.308 5.682 ( -1.724 -1.656 -2.154) 3.218 5.927 ( 8.518 4.411 -2.531) 9.921 10.127 ( -1.899 1.123 -0.275) 2.223 10.200 ( -1.462 -0.621 -0.402) 1.639 12.900 ( 0.454 0.561 1.551) 1.710 13.084 ( 2.423 -3.493 -4.490) 6.183 13.346 ( -0.336 1.790 4.287) 4.658 13.499 ( 0.104 3.569 -7.318) 8.142 26.233 ( -7.407 1.425 2.140) 7.841 26.717 ( 9.926 -2.029 0.305) 10.136 28.270 ( -6.413 -0.230 1.727) 6.646 28.405 ( -5.985 -3.792 0.938) 7.147 29.043 ( -1.240 1.009 -1.856) 2.449 29.134 ( 7.958 0.260 8.785) 11.856 29.289 ( 0.567 -0.366 1.361) 1.519 29.327 ( -0.630 -0.839 -1.718) 2.013 31.516 ( -1.999 -0.837 -0.936) 2.361 31.592 ( 0.498 -1.027 -0.868) 1.435 31.718 ( -1.785 3.872 2.198) 4.796 31.984 ( 4.364 0.608 -3.011) 5.337 78.009 ( -0.284 -0.734 3.216) 3.311 78.176 ( -0.969 -1.879 -7.622) 7.910 79.017 ( -18.897 16.504 13.531) 28.505 81.314 ( 31.493 -5.651 -41.732) 52.586 89.884 ( -19.605 0.582 -9.738) 21.898 90.381 ( 9.122 -2.153 4.773) 10.518 ======================= Grid point 123 (47/85) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( -0.000 5.274 8.155) 9.712 1.632 ( -0.000 -7.279 -0.448) 7.293 1.645 ( -0.000 -12.590 -0.294) 12.593 1.755 ( -0.000 2.712 4.405) 5.173 1.838 ( -0.000 1.875 5.819) 6.113 1.980 ( -0.000 -0.422 1.246) 1.315 2.103 ( 0.000 0.066 -3.089) 3.089 2.138 ( -0.000 -13.334 0.057) 13.334 2.271 ( -0.000 -2.177 1.610) 2.708 2.281 ( -0.000 -1.264 3.347) 3.577 2.503 ( 0.000 1.490 -1.735) 2.287 2.676 ( -0.000 -4.761 0.439) 4.781 2.763 ( 0.000 11.000 -2.138) 11.206 2.909 ( -0.000 -11.139 -5.260) 12.318 3.390 ( 0.000 5.835 5.038) 7.709 3.700 ( 0.000 8.598 -3.504) 9.285 4.186 ( 0.000 8.707 7.494) 11.488 4.482 ( -0.000 -1.043 -0.940) 1.404 4.884 ( 0.000 4.764 1.239) 4.922 4.948 ( -0.000 -10.581 -5.103) 11.747 5.033 ( -0.000 -0.591 -0.244) 0.639 5.345 ( 0.000 -3.940 -5.573) 6.825 5.635 ( 0.000 5.189 1.629) 5.439 5.773 ( 0.000 2.313 -1.234) 2.621 10.058 ( 0.000 0.249 -0.079) 0.261 10.171 ( 0.000 3.889 -0.529) 3.925 12.972 ( -0.000 0.079 2.000) 2.001 13.069 ( -0.000 -0.192 0.533) 0.567 13.071 ( 0.000 -2.461 -2.345) 3.400 13.427 ( 0.000 3.058 -0.837) 3.170 26.327 ( -0.000 -1.840 3.741) 4.169 26.799 ( -0.000 -3.597 -2.879) 4.608 28.459 ( -0.000 2.538 5.955) 6.474 28.611 ( -0.000 4.456 4.781) 6.535 28.956 ( -0.000 -3.570 -1.587) 3.906 29.085 ( 0.000 1.549 -6.030) 6.226 29.311 ( -0.000 -0.208 2.843) 2.850 29.701 ( -0.000 -14.436 0.668) 14.452 31.475 ( 0.000 2.602 0.980) 2.781 31.617 ( -0.000 -1.344 -1.031) 1.694 31.656 ( 0.000 3.571 0.676) 3.635 31.770 ( 0.000 0.322 -4.096) 4.109 77.925 ( 0.000 0.233 -0.095) 0.252 78.151 ( -0.000 -1.961 1.103) 2.250 79.020 ( 0.000 15.549 7.225) 17.145 79.583 ( 0.000 17.062 -17.782) 24.643 89.692 ( -0.000 3.426 8.483) 9.149 90.616 ( 0.000 -0.566 -3.216) 3.265 ======================= Grid point 124 (48/85) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 0.419 3.355 6.500) 7.327 1.530 ( -0.363 -8.445 0.242) 8.457 1.568 ( 1.097 -6.981 -0.676) 7.099 1.719 ( -5.032 -2.133 -0.324) 5.475 1.938 ( -0.693 2.678 6.385) 6.958 1.995 ( 0.938 -1.707 1.411) 2.405 2.013 ( -2.551 -8.489 0.694) 8.891 2.143 ( 6.016 1.675 -2.713) 6.809 2.257 ( 2.047 -1.827 0.157) 2.749 2.341 ( 5.232 -1.408 0.781) 5.474 2.475 ( -4.946 -0.438 -0.026) 4.965 2.560 ( -5.660 -2.318 -1.815) 6.380 2.779 ( -3.166 -3.577 -0.688) 4.826 2.884 ( 4.564 4.528 -3.096) 7.136 3.476 ( 1.036 3.366 3.132) 4.713 3.735 ( -1.219 6.558 -0.858) 6.725 4.336 ( 1.321 7.314 5.166) 9.051 4.492 ( 3.364 -0.249 -1.072) 3.539 4.725 ( -11.451 -2.777 -2.264) 11.999 4.815 ( -5.341 -7.427 -2.678) 9.532 5.143 ( 7.966 1.461 -0.310) 8.105 5.292 ( 1.012 -0.140 -1.795) 2.065 5.684 ( 0.107 2.903 1.122) 3.114 5.782 ( 0.146 1.605 -1.338) 2.095 10.078 ( 2.233 0.256 0.248) 2.261 10.194 ( -0.450 2.992 -0.521) 3.070 12.960 ( -2.905 -0.351 1.288) 3.197 13.048 ( 1.660 -1.452 -1.862) 2.886 13.110 ( 3.157 -0.058 2.585) 4.081 13.445 ( 0.773 2.470 -1.868) 3.192 26.352 ( 1.993 -2.409 2.825) 4.213 26.719 ( -4.092 -1.657 -2.578) 5.112 28.520 ( 0.359 0.255 3.713) 3.739 28.655 ( -3.173 1.340 3.031) 4.588 28.913 ( -0.245 -1.974 -0.758) 2.129 29.067 ( 1.479 3.238 -4.859) 6.024 29.328 ( -0.090 -1.576 2.518) 2.972 29.564 ( -3.761 -9.442 -0.402) 10.171 31.512 ( 0.585 1.763 1.203) 2.213 31.606 ( 1.018 -0.792 -0.791) 1.513 31.702 ( 0.353 3.673 0.932) 3.805 31.741 ( 1.018 -0.411 -3.189) 3.373 77.945 ( 1.368 -0.511 1.401) 2.024 78.170 ( 3.342 -0.671 -0.433) 3.436 79.289 ( 14.162 11.058 2.669) 18.165 79.571 ( -4.102 13.229 -6.773) 15.417 89.808 ( 3.050 0.495 8.146) 8.712 90.570 ( -1.330 0.526 -4.949) 5.152 ======================= Grid point 125 (49/85) ======================= q-point: (-0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( -2.820 -3.620 3.287) 5.644 1.496 ( 1.013 -5.115 1.761) 5.504 1.562 ( 2.215 -3.849 -2.617) 5.154 1.599 ( -6.888 0.867 1.707) 7.149 1.914 ( -2.809 -3.279 0.732) 4.380 1.945 ( -1.024 -4.799 -1.197) 5.051 2.018 ( 1.329 -1.669 0.798) 2.278 2.173 ( -0.776 1.102 -2.836) 3.140 2.341 ( 0.015 5.473 2.197) 5.898 2.383 ( 2.566 0.517 -0.779) 2.731 2.439 ( 9.996 -3.174 0.142) 10.489 2.514 ( -2.596 3.141 2.120) 4.593 2.712 ( -2.497 -1.367 0.826) 2.965 2.909 ( -0.741 2.369 -4.436) 5.083 3.541 ( 1.627 0.023 3.842) 4.173 3.752 ( -1.400 2.439 -0.230) 2.821 4.368 ( 1.584 -8.097 -4.511) 9.403 4.462 ( -19.260 1.582 0.669) 19.337 4.583 ( 3.043 0.699 1.922) 3.666 4.690 ( -0.125 -0.807 -1.646) 1.838 5.230 ( -0.090 3.273 3.327) 4.667 5.360 ( 8.888 1.350 -3.200) 9.542 5.711 ( 0.104 0.861 1.145) 1.436 5.779 ( -0.520 1.015 -0.937) 1.476 10.128 ( 3.372 0.096 0.435) 3.401 10.198 ( -1.204 1.839 -0.465) 2.247 12.929 ( -2.519 -0.229 2.030) 3.243 13.038 ( 1.968 -1.555 -3.646) 4.425 13.204 ( 3.512 1.134 5.192) 6.370 13.458 ( 1.365 2.031 -3.190) 4.020 26.397 ( 4.250 -2.813 1.779) 5.398 26.607 ( -7.102 0.354 -1.921) 7.365 28.536 ( 0.206 -2.596 0.959) 2.775 28.591 ( -6.129 -2.259 0.791) 6.580 28.917 ( 1.096 0.306 1.605) 1.967 29.088 ( 1.233 4.920 -3.853) 6.369 29.321 ( -0.955 -3.209 2.230) 4.023 29.436 ( -3.853 -4.253 -1.084) 5.840 31.535 ( 0.138 0.084 1.069) 1.081 31.611 ( 1.014 -0.376 -1.635) 1.960 31.729 ( -0.241 2.395 0.965) 2.593 31.764 ( 3.295 1.544 -0.915) 3.752 77.974 ( 0.475 -0.637 3.235) 3.332 78.203 ( 3.646 -0.401 -4.552) 5.846 79.576 ( -10.848 13.308 7.744) 18.835 79.679 ( 29.470 4.867 -5.326) 30.340 89.939 ( 6.073 -2.746 7.810) 10.267 90.487 ( -4.026 1.440 -6.956) 8.165 ======================= Grid point 126 (50/85) ======================= q-point: (-0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( -6.206 -3.583 3.194) 7.845 1.402 ( -6.421 -4.604 -1.426) 8.029 1.524 ( 2.081 -2.639 1.767) 3.797 1.591 ( -0.306 0.405 -2.462) 2.514 1.869 ( -2.465 0.752 -0.494) 2.624 1.883 ( 2.598 -3.952 -1.992) 5.132 2.033 ( 0.995 -1.703 1.869) 2.717 2.113 ( -2.926 -0.198 -3.573) 4.622 2.389 ( -4.296 9.513 6.512) 12.303 2.482 ( 1.654 3.052 0.109) 3.473 2.498 ( -0.708 2.176 4.165) 4.752 2.654 ( 17.412 -1.232 -5.478) 18.295 2.711 ( 1.527 0.133 2.775) 3.170 2.842 ( -3.122 0.990 -5.806) 6.666 3.601 ( 1.884 -2.225 5.739) 6.437 3.725 ( -1.787 -0.548 -2.797) 3.364 4.103 ( -24.745 -2.154 4.121) 25.179 4.265 ( 3.933 -13.981 -6.873) 16.068 4.678 ( 4.699 1.026 1.345) 4.994 4.713 ( -0.114 5.106 -0.810) 5.171 5.283 ( -2.921 4.197 6.068) 7.935 5.462 ( 8.328 -0.624 -6.350) 10.491 5.740 ( 1.955 0.509 1.824) 2.722 5.769 ( -1.380 1.392 -0.447) 2.010 10.177 ( 2.409 -0.334 0.261) 2.446 10.185 ( -1.485 1.079 -0.263) 1.854 12.919 ( -1.729 0.174 2.696) 3.207 13.016 ( 1.903 -1.814 -4.284) 5.026 13.315 ( 2.505 1.944 5.816) 6.624 13.463 ( 1.639 2.046 -4.560) 5.260 26.463 ( 6.019 -3.086 0.795) 6.811 26.486 ( -7.908 1.964 -0.768) 8.184 28.475 ( -6.597 -2.753 0.793) 7.192 28.500 ( -0.628 -4.614 -0.865) 4.737 28.976 ( 2.838 0.754 3.890) 4.874 29.096 ( -1.153 4.607 -4.525) 6.560 29.296 ( -1.039 -2.942 2.837) 4.218 29.360 ( -1.784 -1.400 -1.791) 2.890 31.544 ( 0.031 -0.540 1.130) 1.252 31.590 ( -0.289 -0.987 -2.263) 2.486 31.768 ( -1.036 3.885 2.678) 4.831 31.828 ( 5.030 1.063 -1.595) 5.383 78.009 ( 0.035 -0.198 4.406) 4.411 78.177 ( 1.177 -1.135 -7.358) 7.538 79.614 ( -18.158 17.500 18.572) 31.319 80.125 ( 39.257 -2.610 -16.208) 42.551 90.084 ( 8.406 -5.175 7.783) 12.571 90.335 ( -8.843 2.035 -9.070) 12.830 ======================= Grid point 127 (51/85) ======================= q-point: (-0.11 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( -9.638 -0.419 3.380) 10.222 1.282 ( -5.184 -3.034 1.613) 6.220 1.566 ( 2.643 -1.233 0.352) 2.938 1.611 ( 6.929 2.338 -1.052) 7.388 1.830 ( -3.510 2.037 -0.963) 4.171 1.904 ( 4.142 -1.537 -1.264) 4.595 2.046 ( -0.954 -0.299 -1.514) 1.814 2.056 ( 1.074 -2.076 1.765) 2.929 2.445 ( -4.970 4.815 3.158) 7.607 2.491 ( -6.346 9.091 4.498) 11.964 2.576 ( 4.080 0.198 0.937) 4.191 2.724 ( -4.553 0.895 -3.274) 5.679 2.782 ( 3.957 -3.395 0.638) 5.253 2.848 ( 17.219 -2.289 -7.289) 18.838 3.531 ( -17.922 2.991 0.353) 18.174 3.715 ( 5.585 -3.883 -0.269) 6.808 3.879 ( -8.303 0.582 9.939) 12.964 4.151 ( 5.240 -15.680 -5.556) 17.441 4.721 ( -1.387 4.038 -1.209) 4.437 4.771 ( 4.045 -0.263 1.363) 4.277 5.318 ( -3.928 3.030 6.252) 7.981 5.465 ( 3.219 -3.946 -6.860) 8.544 5.740 ( -4.234 2.917 -0.221) 5.146 5.829 ( 6.491 1.170 -0.227) 6.600 10.166 ( -1.892 1.129 0.070) 2.204 10.197 ( 0.599 -0.835 -0.328) 1.079 12.927 ( -0.920 0.527 2.767) 2.963 12.989 ( 1.782 -2.074 -3.926) 4.784 13.405 ( 0.330 2.074 4.885) 5.317 13.458 ( 1.090 2.446 -5.753) 6.346 26.385 ( -8.012 3.444 1.112) 8.792 26.550 ( 8.675 -4.032 -0.233) 9.569 28.374 ( -5.633 -1.409 1.739) 6.062 28.430 ( -1.922 -4.788 -0.610) 5.195 29.059 ( -1.998 2.879 -3.550) 4.989 29.091 ( 5.978 -0.085 5.500) 8.124 29.297 ( -0.106 -1.022 2.239) 2.463 29.312 ( -0.828 -1.047 -2.191) 2.565 31.537 ( -1.888 -0.160 -0.136) 1.900 31.565 ( 0.851 -1.345 -0.514) 1.672 31.803 ( -2.080 4.271 2.274) 5.267 31.894 ( 4.796 0.404 -2.524) 5.434 78.048 ( -0.461 -0.214 4.980) 5.006 78.107 ( -0.106 -0.945 -6.558) 6.627 79.654 ( -22.932 21.497 20.575) 37.568 80.438 ( 33.080 -8.578 -29.683) 45.266 90.084 ( -15.164 3.589 -8.305) 17.658 90.251 ( 10.054 -6.380 6.528) 13.579 ======================= Grid point 133 (52/85) ======================= q-point: (-0.44 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( -0.000 -6.518 1.164) 6.621 1.465 ( -0.000 -6.411 1.408) 6.564 1.505 ( -0.000 1.628 1.961) 2.549 1.762 ( -0.000 -0.170 1.358) 1.368 1.960 ( -0.000 -6.515 0.159) 6.516 1.972 ( -0.000 -1.434 -0.494) 1.517 1.980 ( -0.000 -5.639 1.115) 5.748 2.077 ( 0.000 2.352 -1.928) 3.041 2.236 ( -0.000 -1.936 -0.033) 1.936 2.281 ( 0.000 -1.068 -2.052) 2.313 2.557 ( -0.000 1.856 5.893) 6.179 2.583 ( -0.000 -0.925 -0.393) 1.005 2.786 ( -0.000 -0.558 1.368) 1.477 2.867 ( 0.000 7.142 -4.104) 8.238 3.497 ( -0.000 -1.549 1.897) 2.449 3.796 ( 0.000 5.475 0.199) 5.478 4.325 ( 0.000 -6.000 -9.027) 10.839 4.482 ( -0.000 0.338 2.149) 2.176 4.684 ( 0.000 1.062 -0.423) 1.143 4.968 ( 0.000 1.104 0.885) 1.414 5.014 ( 0.000 -0.052 -1.234) 1.235 5.304 ( 0.000 2.706 2.520) 3.698 5.705 ( 0.000 0.621 0.495) 0.794 5.784 ( 0.000 1.741 -1.461) 2.272 10.066 ( -0.000 0.119 0.565) 0.577 10.216 ( 0.000 2.059 -0.383) 2.094 12.970 ( 0.000 -1.829 -1.868) 2.614 13.046 ( -0.000 1.302 2.119) 2.487 13.104 ( -0.000 -0.225 4.047) 4.053 13.437 ( 0.000 1.637 -2.588) 3.062 26.333 ( -0.000 -3.435 1.933) 3.941 26.722 ( 0.000 0.602 -2.461) 2.534 28.519 ( -0.000 -3.523 0.300) 3.536 28.705 ( -0.000 -1.678 0.988) 1.947 28.903 ( -0.000 -0.059 0.982) 0.983 29.058 ( 0.000 6.037 -3.131) 6.801 29.332 ( -0.000 -2.254 1.810) 2.891 29.510 ( -0.000 -6.646 -1.694) 6.859 31.533 ( -0.000 0.820 1.328) 1.561 31.585 ( 0.000 -0.252 -0.318) 0.406 31.698 ( 0.000 -0.671 -2.991) 3.066 31.750 ( 0.000 4.200 2.047) 4.672 77.955 ( -0.000 0.997 2.498) 2.689 78.139 ( -0.000 -1.793 0.994) 2.051 79.152 ( 0.000 -0.621 -10.003) 10.023 79.820 ( 0.000 20.895 12.334) 24.264 89.844 ( -0.000 -3.937 8.275) 9.164 90.539 ( 0.000 2.053 -6.458) 6.777 ======================= Grid point 134 (53/85) ======================= q-point: (-0.33 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 1.436 -10.137 -2.712) 10.591 1.465 ( 1.498 -0.426 2.020) 2.551 1.558 ( -1.981 1.413 2.798) 3.708 1.725 ( -6.216 1.347 1.523) 6.540 1.847 ( -0.166 -10.945 -4.411) 11.801 1.941 ( -1.772 -1.818 1.143) 2.784 1.990 ( 2.573 -0.413 0.650) 2.686 2.141 ( 5.948 3.618 -2.703) 7.469 2.202 ( 1.075 -1.671 -2.152) 2.929 2.300 ( 5.624 -2.213 -1.184) 6.159 2.556 ( -4.189 4.120 2.005) 6.209 2.622 ( -1.984 1.625 7.189) 7.633 2.780 ( -4.495 3.908 2.282) 6.378 2.900 ( 0.819 4.235 -3.857) 5.787 3.497 ( 3.171 -6.674 1.273) 7.498 3.821 ( -2.761 2.718 1.570) 4.180 4.142 ( 2.252 -12.495 -13.272) 18.366 4.508 ( 2.719 -0.902 0.045) 2.865 4.740 ( -1.347 7.447 0.461) 7.582 4.778 ( -15.359 -0.191 0.983) 15.391 5.154 ( 10.100 0.406 -1.620) 10.237 5.375 ( -1.401 6.011 6.231) 8.770 5.708 ( 0.573 -1.430 0.140) 1.547 5.785 ( 0.088 1.417 -1.273) 1.907 10.089 ( 2.149 -0.053 0.749) 2.277 10.221 ( -0.626 0.798 -0.253) 1.045 12.944 ( 0.694 -1.347 -1.618) 2.216 13.036 ( -3.789 0.952 2.138) 4.453 13.200 ( 4.634 1.004 5.756) 7.457 13.426 ( 0.647 1.004 -3.441) 3.642 26.329 ( 2.265 -4.112 0.860) 4.773 26.687 ( -3.920 2.807 -2.017) 5.226 28.474 ( 1.004 -5.987 -2.099) 6.423 28.645 ( -3.444 -4.493 -0.833) 5.722 28.932 ( 0.449 1.513 2.655) 3.089 29.101 ( 0.366 7.516 -2.567) 7.951 29.321 ( -0.350 -2.812 1.239) 3.093 29.431 ( -1.951 -3.319 -2.417) 4.546 31.541 ( 0.008 -1.342 1.219) 1.813 31.592 ( 0.153 0.902 -0.467) 1.027 31.688 ( 2.585 -0.268 -1.763) 3.141 31.806 ( -0.434 4.366 2.539) 5.069 78.000 ( 0.719 0.900 3.895) 4.062 78.136 ( 0.679 -1.645 -0.753) 1.932 79.159 ( 17.747 -5.135 -11.053) 21.528 80.096 ( -8.710 21.367 21.282) 31.390 89.892 ( 3.530 -8.169 8.339) 12.196 90.487 ( -1.933 3.468 -7.530) 8.513 ======================= Grid point 135 (54/85) ======================= q-point: (-0.22 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 3.403 -9.991 -3.144) 11.013 1.425 ( -5.391 -7.040 -4.022) 9.737 1.541 ( -0.006 3.225 3.116) 4.484 1.651 ( -6.953 2.096 -1.014) 7.333 1.787 ( 3.870 -3.957 0.236) 5.540 1.917 ( -2.335 1.175 0.981) 2.792 2.026 ( 0.800 -0.227 1.871) 2.048 2.121 ( -2.388 -0.174 -3.201) 3.997 2.333 ( 12.598 3.130 -4.181) 13.638 2.374 ( 7.814 -2.589 -0.590) 8.253 2.566 ( -2.603 5.054 1.683) 5.929 2.667 ( -0.094 -1.321 6.848) 6.975 2.787 ( -4.918 8.177 4.159) 10.409 2.875 ( -5.196 5.153 -3.040) 7.924 3.502 ( 7.073 -11.905 0.891) 13.877 3.786 ( -5.210 0.263 1.520) 5.433 3.978 ( 4.635 -10.054 -12.208) 16.481 4.422 ( -15.327 -3.476 -0.576) 15.727 4.643 ( 0.640 1.276 2.448) 2.834 4.780 ( -2.146 5.992 -1.148) 6.467 5.273 ( 8.553 -0.253 -3.980) 9.437 5.449 ( -4.180 4.915 7.450) 9.856 5.709 ( 1.831 -2.466 0.517) 3.115 5.798 ( 0.221 3.207 -0.467) 3.249 10.133 ( 2.843 -0.534 0.540) 2.943 10.210 ( -0.971 0.041 -0.001) 0.972 12.935 ( 1.271 -0.879 -1.726) 2.317 13.005 ( -3.806 0.723 2.492) 4.606 13.338 ( 4.125 1.870 6.463) 7.892 13.414 ( 1.298 0.919 -4.175) 4.467 26.346 ( 4.678 -4.650 -0.210) 6.600 26.622 ( -6.741 4.566 -1.144) 8.222 28.418 ( 1.710 -6.535 -2.338) 7.149 28.533 ( -4.272 -4.944 -0.936) 6.601 28.985 ( 1.438 1.091 3.482) 3.922 29.126 ( -1.666 7.163 -4.774) 8.768 29.304 ( -0.231 -2.408 1.856) 3.049 29.357 ( -2.058 -1.460 -2.405) 3.486 31.539 ( 0.385 -1.950 0.947) 2.202 31.584 ( -0.966 0.336 -0.638) 1.206 31.738 ( 4.868 0.550 -1.062) 5.012 31.856 ( -1.187 4.419 2.684) 5.305 78.054 ( 0.445 0.424 4.494) 4.536 78.105 ( -0.441 -1.296 -3.231) 3.509 79.384 ( 30.683 -7.137 -11.517) 33.541 80.301 ( -17.298 21.517 26.274) 38.112 89.966 ( 7.508 -11.074 8.673) 15.944 90.397 ( -5.659 4.605 -7.988) 10.819 ======================= Grid point 143 (55/85) ======================= q-point: (-0.33 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( -0.000 -11.544 -4.254) 12.303 1.492 ( 0.000 4.604 0.570) 4.639 1.638 ( -0.000 1.806 4.501) 4.850 1.657 ( -0.000 -14.478 -5.400) 15.452 1.849 ( -0.000 2.503 2.745) 3.715 1.927 ( 0.000 -0.921 -1.754) 1.981 1.984 ( 0.000 3.474 1.819) 3.921 2.102 ( 0.000 3.531 -1.469) 3.825 2.185 ( 0.000 -2.681 -3.021) 4.039 2.216 ( 0.000 0.277 -0.748) 0.798 2.618 ( 0.000 3.527 0.246) 3.536 2.684 ( -0.000 -2.799 4.987) 5.719 2.872 ( 0.000 2.136 -4.045) 4.574 2.956 ( 0.000 10.628 8.001) 13.303 3.359 ( -0.000 -17.514 -2.253) 17.658 3.883 ( -0.000 1.280 2.703) 2.991 3.915 ( 0.000 -5.671 -13.914) 15.025 4.473 ( -0.000 -1.330 -0.411) 1.392 4.816 ( 0.000 7.570 -1.928) 7.812 4.967 ( -0.000 -1.721 0.394) 1.765 4.987 ( 0.000 0.297 -2.073) 2.094 5.531 ( -0.000 9.421 9.502) 13.381 5.677 ( -0.000 -3.718 -0.577) 3.763 5.778 ( 0.000 0.749 -1.645) 1.808 10.080 ( -0.000 -0.176 0.986) 1.001 10.224 ( -0.000 -0.649 -0.100) 0.657 12.912 ( 0.000 -0.532 -1.729) 1.809 13.124 ( -0.000 1.816 2.872) 3.398 13.212 ( -0.000 0.469 7.528) 7.542 13.394 ( 0.000 0.154 -3.603) 3.606 26.275 ( -0.000 -4.908 -0.265) 4.915 26.734 ( 0.000 5.156 -1.827) 5.471 28.383 ( -0.000 -6.993 -3.205) 7.693 28.602 ( -0.000 -7.047 -2.178) 7.376 28.970 ( -0.000 1.694 2.843) 3.309 29.151 ( 0.000 8.914 -2.812) 9.347 29.307 ( -0.000 -2.320 0.382) 2.351 29.398 ( 0.000 -1.361 -3.311) 3.580 31.536 ( -0.000 -2.421 1.663) 2.937 31.607 ( 0.000 1.567 0.174) 1.576 31.644 ( 0.000 -0.442 -1.849) 1.901 31.874 ( 0.000 4.317 3.174) 5.358 78.034 ( 0.000 2.448 1.258) 2.752 78.132 ( -0.000 -4.463 5.475) 7.063 78.865 ( 0.000 -6.449 -11.670) 13.333 80.583 ( -0.000 20.444 30.679) 36.867 89.846 ( -0.000 -13.273 8.683) 15.860 90.472 ( 0.000 5.277 -7.408) 9.096 ======================= Grid point 144 (56/85) ======================= q-point: (-0.22 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 3.024 -11.974 -4.513) 13.148 1.358 ( -4.898 -14.114 -7.943) 16.920 1.615 ( -0.125 8.129 2.171) 8.415 1.719 ( 3.512 -1.435 2.957) 4.810 1.778 ( -8.284 1.312 -0.466) 8.400 1.951 ( 0.854 0.873 0.433) 1.296 2.049 ( 0.461 2.992 0.584) 3.083 2.134 ( -2.221 0.825 -0.774) 2.493 2.183 ( 8.074 4.216 -2.109) 9.349 2.256 ( 4.437 0.611 -0.701) 4.534 2.639 ( -1.554 3.136 0.210) 3.506 2.684 ( -0.691 -3.604 3.557) 5.111 2.846 ( -0.225 0.283 -2.216) 2.245 3.104 ( -3.946 12.426 8.961) 15.820 3.192 ( 7.806 -23.358 -6.133) 25.380 3.791 ( 0.389 -0.273 -9.234) 9.246 3.885 ( -3.525 0.630 1.569) 3.910 4.465 ( 0.417 -1.603 -2.286) 2.823 4.772 ( -11.092 0.993 -0.462) 11.146 4.844 ( -2.468 3.036 -1.078) 4.059 5.110 ( 8.801 -0.326 -2.751) 9.227 5.608 ( -3.100 -1.933 2.623) 4.497 5.682 ( -1.151 1.526 4.350) 4.751 5.807 ( 3.146 5.265 0.745) 6.178 10.100 ( 1.650 -0.539 0.845) 1.931 10.212 ( -0.143 -1.601 0.116) 1.612 12.902 ( 0.582 0.205 -1.472) 1.596 13.113 ( -4.939 0.947 3.805) 6.306 13.337 ( 4.307 1.611 3.749) 5.933 13.373 ( 1.507 -0.273 0.340) 1.569 26.241 ( 2.453 -5.368 -1.363) 6.057 26.743 ( -3.899 6.930 -1.276) 8.053 28.307 ( 1.744 -6.765 -2.733) 7.501 28.503 ( -1.311 -7.823 -2.272) 8.251 29.008 ( 0.437 0.760 2.530) 2.678 29.179 ( -2.015 9.080 -6.169) 11.161 29.296 ( 0.350 -1.170 0.398) 1.284 29.352 ( -1.254 -0.711 -2.300) 2.714 31.527 ( -0.219 -2.589 1.471) 2.986 31.602 ( -1.028 0.389 0.085) 1.102 31.666 ( 3.706 0.501 -1.257) 3.946 31.936 ( -0.676 4.145 3.412) 5.411 78.047 ( 0.040 0.900 -2.923) 3.059 78.144 ( -1.783 -3.480 8.656) 9.498 78.850 ( 18.007 -7.200 -10.221) 21.922 80.992 ( -10.590 19.938 38.639) 44.752 89.831 ( 4.895 -16.684 9.310) 19.723 90.441 ( -2.647 6.500 -6.617) 9.646 ======================= Grid point 153 (57/85) ======================= q-point: (-0.22 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -0.000 -13.375 -4.536) 14.123 1.179 ( -0.000 -17.497 -9.026) 19.688 1.703 ( -0.000 -1.890 2.278) 2.960 1.709 ( 0.000 8.098 0.315) 8.104 1.879 ( -0.000 -2.242 -1.477) 2.685 1.943 ( 0.000 7.231 1.738) 7.437 2.022 ( 0.000 -2.031 -2.165) 2.969 2.103 ( 0.000 -0.850 -2.750) 2.878 2.242 ( 0.000 4.605 0.254) 4.612 2.251 ( 0.000 10.153 3.865) 10.864 2.676 ( 0.000 1.426 0.284) 1.454 2.707 ( -0.000 -0.624 2.918) 2.984 2.719 ( -0.000 -25.539 -3.182) 25.737 2.897 ( 0.000 -3.586 -9.835) 10.468 3.331 ( 0.000 12.172 9.675) 15.548 3.732 ( 0.000 3.497 -7.900) 8.639 3.933 ( -0.000 -1.956 3.784) 4.260 4.424 ( 0.000 -0.026 -3.334) 3.334 4.851 ( 0.000 4.641 -5.258) 7.013 4.946 ( 0.000 0.052 -3.027) 3.028 4.949 ( -0.000 -2.852 2.434) 3.749 5.559 ( -0.000 -7.759 -1.179) 7.848 5.754 ( 0.000 0.237 -1.857) 1.872 5.893 ( -0.000 10.380 9.820) 14.289 10.090 ( -0.000 -0.656 0.865) 1.086 10.193 ( -0.000 -2.845 0.206) 2.853 12.894 ( 0.000 0.925 -0.775) 1.207 13.200 ( -0.000 1.025 2.659) 2.850 13.310 ( 0.000 0.627 -3.640) 3.693 13.402 ( -0.000 -0.458 10.881) 10.890 26.157 ( -0.000 -5.555 -2.452) 6.072 26.832 ( 0.000 8.853 -1.047) 8.915 28.213 ( -0.000 -6.345 -1.847) 6.609 28.411 ( -0.000 -9.306 -2.787) 9.714 29.025 ( -0.000 -0.119 1.404) 1.409 29.209 ( 0.000 10.656 -11.216) 15.471 29.290 ( -0.000 -0.092 0.547) 0.555 29.341 ( 0.000 -0.513 -0.738) 0.899 31.523 ( -0.000 -2.927 1.919) 3.500 31.617 ( 0.000 0.121 -0.895) 0.903 31.624 ( 0.000 0.494 -0.171) 0.523 32.008 ( -0.000 3.650 3.870) 5.320 78.031 ( 0.000 0.016 -2.566) 2.566 78.217 ( -0.000 -5.159 11.231) 12.359 78.560 ( 0.000 -6.204 -9.248) 11.136 81.643 ( -0.000 17.565 51.190) 54.120 89.713 ( -0.000 -20.782 9.980) 23.054 90.470 ( 0.000 7.576 -5.134) 9.152 ======================= Grid point 184 (58/85) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -0.000 0.000 17.624) 17.624 0.977 ( -0.000 0.000 17.624) 17.624 1.227 ( -0.000 0.000 20.348) 20.348 1.808 ( 0.000 -0.000 -0.286) 0.286 1.922 ( -0.000 0.000 0.867) 0.867 1.956 ( -0.000 0.000 3.490) 3.490 1.956 ( -0.000 0.000 3.490) 3.490 2.402 ( 0.000 -0.000 -4.135) 4.135 2.402 ( 0.000 -0.000 -4.135) 4.135 2.428 ( 0.000 -0.000 -1.210) 1.210 2.811 ( 0.000 -0.000 -1.711) 1.711 2.865 ( 0.000 -0.000 -2.470) 2.470 2.865 ( 0.000 -0.000 -2.470) 2.470 3.167 ( -0.000 0.000 2.898) 2.898 3.501 ( 0.000 -0.000 0.342) 0.342 3.501 ( -0.000 -0.000 0.342) 0.342 4.050 ( 0.000 -0.000 -7.642) 7.642 4.050 ( 0.000 -0.000 -7.642) 7.642 4.978 ( -0.000 0.000 7.405) 7.405 4.978 ( -0.000 0.000 7.405) 7.405 5.157 ( 0.000 -0.000 -1.297) 1.297 5.356 ( 0.000 -0.000 -6.287) 6.287 5.659 ( 0.000 -0.000 -2.300) 2.300 5.659 ( 0.000 -0.000 -2.300) 2.300 10.044 ( 0.000 -0.000 -0.528) 0.528 10.052 ( 0.000 -0.000 -0.590) 0.590 12.976 ( -0.000 0.000 1.325) 1.325 12.976 ( -0.000 0.000 1.325) 1.325 13.249 ( 0.000 -0.000 -0.432) 0.432 13.249 ( 0.000 0.000 -0.432) 0.432 26.246 ( -0.000 0.000 4.863) 4.863 27.121 ( 0.000 -0.000 -4.494) 4.494 28.184 ( -0.000 0.000 7.642) 7.642 28.184 ( -0.000 0.000 7.642) 7.642 29.115 ( -0.000 0.000 5.146) 5.146 29.210 ( 0.000 -0.000 -4.637) 4.637 29.210 ( 0.000 -0.000 -4.637) 4.637 30.810 ( 0.000 -0.000 -10.107) 10.107 31.376 ( 0.000 -0.000 -0.310) 0.310 31.376 ( 0.000 -0.000 -0.310) 0.310 31.691 ( 0.000 0.000 0.315) 0.315 31.691 ( -0.000 0.000 0.315) 0.315 77.951 ( -0.000 0.000 2.777) 2.777 77.951 ( -0.000 0.000 2.777) 2.777 78.424 ( 0.000 0.000 3.330) 3.330 78.424 ( -0.000 0.000 3.330) 3.330 89.292 ( -0.000 0.000 9.274) 9.274 90.720 ( 0.000 -0.000 -0.276) 0.276 ======================= Grid point 185 (59/85) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -3.661 -2.114 16.473) 17.007 1.121 ( 1.254 0.724 16.136) 16.201 1.667 ( 18.918 10.922 15.311) 26.676 1.795 ( -0.912 -0.527 -0.526) 1.178 1.893 ( -2.594 -1.498 1.289) 3.261 1.921 ( -4.115 -2.376 3.302) 5.787 2.068 ( 3.784 2.184 3.384) 5.526 2.211 ( -9.765 -5.638 -3.922) 11.938 2.390 ( -2.736 -1.580 -0.965) 3.303 2.435 ( 2.802 1.618 -3.820) 5.006 2.759 ( -1.744 -1.007 -1.479) 2.499 2.782 ( -7.072 -4.083 -0.836) 8.209 2.885 ( 3.851 2.223 -1.943) 4.853 3.115 ( -6.379 -3.683 5.203) 9.018 3.313 ( -5.282 -3.050 -4.275) 7.448 3.755 ( -8.544 -4.933 -9.198) 13.488 3.765 ( 12.008 6.933 2.590) 14.106 4.257 ( 12.018 6.939 -5.902) 15.081 4.823 ( -11.795 -6.810 6.749) 15.200 5.117 ( -2.264 -1.307 3.938) 4.727 5.205 ( 4.549 2.626 -1.000) 5.347 5.298 ( 2.168 1.252 -0.493) 2.551 5.558 ( -4.167 -2.406 -3.850) 6.163 5.753 ( 6.698 3.867 -4.851) 9.129 10.054 ( 0.894 0.516 -0.524) 1.158 10.055 ( 1.508 0.871 -0.565) 1.831 12.978 ( -0.503 -0.290 -0.111) 0.591 13.007 ( 0.711 0.411 2.222) 2.369 13.219 ( 0.360 0.208 -1.571) 1.625 13.298 ( 2.987 1.724 -0.486) 3.483 26.289 ( -0.076 -0.044 5.485) 5.486 27.030 ( -4.598 -2.655 -4.574) 7.008 28.252 ( 1.051 0.607 7.333) 7.433 28.302 ( 2.904 1.677 8.198) 8.857 29.104 ( -3.280 -1.894 0.057) 3.788 29.169 ( 0.264 0.152 -5.003) 5.012 29.220 ( 2.414 1.394 1.052) 2.980 30.422 ( -22.590 -13.043 -2.952) 26.252 31.392 ( 1.356 0.783 0.754) 1.738 31.507 ( 7.321 4.227 -3.237) 9.052 31.701 ( 2.520 1.455 -2.248) 3.677 31.715 ( 1.581 0.913 -0.489) 1.890 78.054 ( 3.870 2.234 5.819) 7.337 78.128 ( 4.626 2.671 -2.418) 5.863 78.434 ( 18.286 10.558 -8.808) 22.879 78.723 ( 16.883 9.748 3.962) 19.894 89.394 ( 1.517 0.876 10.600) 10.744 90.698 ( -1.293 -0.747 -1.450) 2.082 ======================= Grid point 186 (60/85) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 0.756 0.437 12.514) 12.545 1.295 ( 2.202 1.271 12.667) 12.920 1.765 ( -1.925 -1.112 0.342) 2.249 1.815 ( -7.527 -4.346 0.390) 8.700 1.853 ( -2.146 -1.239 1.180) 2.744 2.049 ( -2.833 -1.635 -0.507) 3.310 2.105 ( 12.098 6.985 7.174) 15.704 2.152 ( 1.346 0.777 2.899) 3.290 2.325 ( -1.883 -1.087 -2.707) 3.473 2.437 ( -0.000 -0.000 -3.650) 3.650 2.569 ( -12.976 -7.492 2.579) 15.204 2.709 ( -2.266 -1.309 -1.440) 2.987 2.977 ( 4.622 2.669 3.131) 6.188 3.114 ( 1.555 0.898 4.632) 4.968 3.207 ( -0.106 -0.061 -8.344) 8.345 3.514 ( -6.781 -3.915 -7.376) 10.757 3.987 ( 6.798 3.925 3.062) 8.425 4.409 ( 6.471 3.736 -2.815) 7.985 4.655 ( -9.666 -5.580 5.647) 12.508 5.039 ( -5.063 -2.923 0.995) 5.930 5.278 ( 2.180 1.259 -2.501) 3.549 5.398 ( 3.898 2.250 4.089) 6.081 5.446 ( -1.010 -0.583 -4.850) 4.989 5.809 ( 3.474 2.006 -5.111) 6.497 10.081 ( 2.144 1.238 -0.216) 2.485 10.088 ( 2.132 1.231 -0.790) 2.585 12.947 ( -2.015 -1.164 -0.463) 2.373 13.047 ( 0.760 0.439 3.426) 3.537 13.226 ( 2.031 1.172 -3.301) 4.049 13.357 ( 3.521 2.033 -1.161) 4.228 26.347 ( 1.023 0.591 5.398) 5.525 26.868 ( -7.436 -4.293 -4.051) 9.494 28.338 ( 0.979 0.565 6.283) 6.384 28.435 ( 2.741 1.583 7.954) 8.561 29.027 ( -2.969 -1.714 -2.275) 4.115 29.132 ( 0.659 0.381 -5.117) 5.173 29.283 ( 1.451 0.837 3.489) 3.870 29.980 ( -19.653 -11.346 0.288) 22.695 31.440 ( 2.159 1.247 1.606) 2.966 31.568 ( 1.721 0.994 -1.339) 2.396 31.730 ( 3.201 1.848 -5.142) 6.333 31.748 ( 2.522 1.456 -1.178) 3.141 78.087 ( -3.401 -1.964 -0.549) 3.965 78.199 ( 3.766 2.175 8.574) 9.614 78.759 ( 22.767 13.145 -24.592) 35.998 79.185 ( 25.766 14.876 3.940) 30.011 89.553 ( 4.763 2.750 10.697) 12.028 90.644 ( -2.394 -1.382 -2.308) 3.601 ======================= Grid point 187 (61/85) ======================= q-point: ( 0.56 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 2.831 1.634 8.247) 8.872 1.380 ( -3.612 -2.086 5.963) 7.277 1.687 ( -3.072 -1.774 2.235) 4.193 1.788 ( 2.815 1.625 0.407) 3.276 1.836 ( -0.166 -0.096 0.653) 0.680 2.042 ( -0.001 -0.001 2.768) 2.768 2.134 ( -8.699 -5.023 0.560) 10.061 2.196 ( -6.687 -3.861 2.036) 7.985 2.263 ( -1.025 -0.592 -5.255) 5.387 2.318 ( -0.879 -0.507 -3.031) 3.196 2.500 ( 0.994 0.574 1.858) 2.184 2.652 ( -1.548 -0.894 -0.979) 2.038 3.054 ( -8.604 -4.968 -3.552) 10.551 3.123 ( 4.550 2.627 8.682) 10.148 3.159 ( 3.949 2.280 -11.176) 12.071 3.532 ( 10.023 5.787 3.643) 12.133 4.047 ( -5.085 -2.936 2.350) 6.325 4.420 ( -5.485 -3.167 6.111) 8.801 4.608 ( 2.506 1.447 -0.463) 2.931 4.963 ( -3.317 -1.915 1.048) 3.971 5.193 ( -4.268 -2.464 -5.411) 7.319 5.497 ( 7.857 4.536 -4.364) 10.067 5.508 ( 3.073 1.774 4.723) 5.908 5.808 ( 0.514 0.297 -3.647) 3.695 10.117 ( 1.491 0.861 -1.121) 2.054 10.133 ( 2.872 1.658 0.214) 3.323 12.903 ( -1.877 -1.083 0.037) 2.167 13.102 ( 1.047 0.605 4.636) 4.791 13.231 ( 1.848 1.067 -4.245) 4.751 13.415 ( 3.728 2.152 -2.544) 5.001 26.429 ( 2.652 1.531 4.607) 5.532 26.669 ( -8.801 -5.081 -3.416) 10.721 28.391 ( -1.149 -0.663 5.144) 5.313 28.542 ( 0.925 0.534 6.831) 6.914 28.958 ( -1.544 -0.892 -2.170) 2.808 29.104 ( 1.091 0.630 -4.876) 5.036 29.334 ( 0.412 0.238 3.345) 3.378 29.642 ( -14.468 -8.353 0.597) 16.717 31.501 ( 2.171 1.253 2.034) 3.228 31.576 ( 0.145 0.084 -0.278) 0.325 31.728 ( 1.267 0.731 -5.300) 5.498 31.798 ( 3.728 2.153 -1.563) 4.580 78.025 ( -2.194 -1.267 -0.270) 2.548 78.349 ( 2.290 1.322 10.716) 11.037 78.846 ( 9.406 5.431 -26.444) 28.587 79.825 ( 34.910 20.155 2.180) 40.370 89.772 ( 7.678 4.433 9.647) 13.102 90.555 ( -4.136 -2.388 -3.450) 5.892 ======================= Grid point 188 (62/85) ======================= q-point: (-0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -9.080 -5.242 2.557) 10.792 1.411 ( 1.467 0.847 4.599) 4.901 1.702 ( 1.582 0.914 1.283) 2.233 1.839 ( -14.523 -8.385 1.275) 16.818 1.864 ( 1.001 0.578 -0.416) 1.228 1.877 ( 4.300 2.483 0.785) 5.027 2.076 ( -0.079 -0.046 3.512) 3.514 2.113 ( -4.718 -2.724 0.045) 5.448 2.178 ( -2.014 -1.163 -5.632) 6.093 2.240 ( -2.770 -1.599 -5.653) 6.495 2.552 ( 2.842 1.641 0.513) 3.322 2.661 ( 2.533 1.462 1.300) 3.201 2.874 ( -5.845 -3.375 -1.280) 6.870 3.162 ( 7.085 4.091 -12.181) 14.674 3.316 ( 5.589 3.227 11.324) 13.034 3.786 ( 9.877 5.703 2.757) 11.733 3.798 ( -20.816 -12.018 2.790) 24.198 4.398 ( -2.818 -1.627 6.859) 7.592 4.665 ( 2.816 1.626 -0.070) 3.252 4.925 ( -1.662 -0.959 1.629) 2.517 5.081 ( -1.826 -1.054 -4.855) 5.293 5.604 ( 2.245 1.296 4.486) 5.182 5.629 ( 9.589 5.536 -5.727) 12.466 5.769 ( -1.759 -1.016 -1.832) 2.735 10.124 ( 0.326 0.188 -1.306) 1.359 10.190 ( 2.173 1.255 0.490) 2.557 12.878 ( -0.913 -0.527 0.542) 1.185 13.172 ( 1.382 0.798 5.353) 5.586 13.224 ( 1.325 0.765 -4.232) 4.500 13.456 ( 3.492 2.016 -4.701) 6.193 26.462 ( -8.926 -5.153 -2.436) 10.591 26.538 ( 4.516 2.608 3.527) 6.296 28.379 ( -3.959 -2.285 3.693) 5.876 28.583 ( -2.433 -1.405 4.890) 5.640 28.939 ( 0.880 0.508 0.173) 1.030 29.084 ( 0.796 0.460 -4.218) 4.317 29.359 ( -0.416 -0.240 2.128) 2.181 29.414 ( -8.539 -4.930 0.516) 9.873 31.558 ( 1.558 0.900 1.965) 2.664 31.575 ( -0.239 -0.138 0.380) 0.470 31.690 ( -0.411 -0.237 -4.603) 4.627 31.869 ( 4.739 2.736 -1.747) 5.744 77.997 ( -0.698 -0.403 0.471) 0.933 78.474 ( -0.117 -0.067 11.748) 11.748 78.701 ( -0.811 -0.468 -22.390) 22.410 80.597 ( 41.579 24.006 -3.942) 48.173 90.022 ( 8.864 5.118 8.226) 13.131 90.401 ( -7.551 -4.359 -5.801) 10.473 ======================= Grid point 189 (63/85) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( -11.042 -6.375 2.861) 13.067 1.396 ( -10.087 -5.824 5.583) 12.917 1.622 ( -2.070 -1.195 -0.671) 2.483 1.734 ( 0.590 0.341 -0.586) 0.899 1.904 ( 1.368 0.790 -0.995) 1.867 1.921 ( -0.368 -0.212 -2.577) 2.612 2.036 ( -0.979 -0.565 -0.983) 1.499 2.068 ( 0.128 0.074 0.306) 0.340 2.167 ( 1.957 1.130 2.429) 3.318 2.176 ( 1.416 0.817 -3.499) 3.862 2.618 ( 3.257 1.880 0.131) 3.763 2.755 ( 3.735 2.157 3.604) 5.621 2.777 ( -3.119 -1.801 -1.863) 4.055 3.223 ( 9.361 5.405 -11.136) 15.520 3.306 ( -27.746 -16.019 2.024) 32.102 3.548 ( 4.983 2.877 12.360) 13.633 3.936 ( 3.869 2.234 -0.677) 4.518 4.408 ( -1.819 -1.050 5.210) 5.617 4.731 ( 3.105 1.793 2.849) 4.579 4.923 ( -0.447 -0.258 2.448) 2.502 5.020 ( -1.219 -0.704 -3.567) 3.835 5.650 ( -2.408 -1.390 1.980) 3.413 5.729 ( -0.464 -0.268 1.324) 1.428 5.771 ( 10.254 5.920 -7.396) 13.960 10.111 ( -0.437 -0.252 -1.189) 1.292 10.218 ( 0.007 0.004 0.349) 0.349 12.876 ( 0.124 0.072 0.791) 0.804 13.211 ( 0.960 0.554 -3.605) 3.771 13.249 ( 1.377 0.795 5.105) 5.347 13.462 ( 2.446 1.412 -7.713) 8.214 26.278 ( -7.706 -4.449 -0.563) 8.916 26.674 ( 6.355 3.669 2.374) 7.713 28.308 ( -5.472 -3.159 2.254) 6.709 28.531 ( -6.084 -3.512 3.128) 7.690 29.007 ( 3.779 2.182 5.250) 6.827 29.054 ( -0.430 -0.248 -3.061) 3.101 29.311 ( -2.507 -1.447 0.303) 2.911 29.357 ( -0.876 -0.506 0.557) 1.155 31.570 ( -0.998 -0.576 0.262) 1.182 31.597 ( 0.769 0.444 1.530) 1.769 31.638 ( -0.751 -0.434 -3.130) 3.248 31.950 ( 4.848 2.799 -2.257) 6.036 78.003 ( 0.320 0.185 1.579) 1.622 78.452 ( -5.373 -3.102 -16.796) 17.905 78.549 ( -2.876 -1.661 11.279) 11.758 81.341 ( 39.953 23.067 -19.799) 50.203 90.128 ( -13.150 -7.592 -9.500) 17.911 90.265 ( 8.318 4.802 6.757) 11.743 ======================= Grid point 194 (64/85) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -0.000 -7.208 15.577) 17.164 1.375 ( -0.000 6.457 16.399) 17.624 1.765 ( -0.000 13.822 13.740) 19.489 1.793 ( 0.000 -0.353 -0.737) 0.817 1.882 ( -0.000 -3.561 1.209) 3.761 2.009 ( -0.000 1.205 3.734) 3.924 2.077 ( -0.000 1.188 3.935) 4.110 2.250 ( 0.000 -3.442 -4.081) 5.339 2.278 ( -0.000 -9.363 -2.124) 9.601 2.443 ( 0.000 2.030 -1.535) 2.545 2.724 ( -0.000 -5.423 -5.015) 7.386 2.741 ( -0.000 -3.800 -2.112) 4.347 2.810 ( -0.000 -5.971 1.374) 6.127 3.198 ( -0.000 0.445 2.720) 2.756 3.329 ( 0.000 -3.625 -3.457) 5.009 3.628 ( -0.000 -13.941 -7.672) 15.912 3.778 ( 0.000 13.571 3.336) 13.975 4.244 ( 0.000 17.993 -6.530) 19.141 4.919 ( -0.000 -10.631 7.329) 12.913 5.076 ( -0.000 -2.062 0.424) 2.105 5.213 ( 0.000 -3.462 -4.329) 5.543 5.320 ( 0.000 11.100 3.617) 11.675 5.554 ( 0.000 -2.524 -6.160) 6.657 5.682 ( 0.000 3.675 -2.203) 4.285 10.046 ( 0.000 0.475 -0.520) 0.704 10.052 ( 0.000 2.081 -0.513) 2.143 12.980 ( -0.000 -1.321 1.626) 2.095 13.035 ( 0.000 1.841 1.356) 2.287 13.185 ( -0.000 -2.793 -1.553) 3.196 13.299 ( 0.000 4.099 -0.921) 4.202 26.336 ( -0.000 -0.940 5.831) 5.906 26.992 ( 0.000 -3.783 -5.274) 6.490 28.319 ( -0.000 0.409 8.458) 8.468 28.386 ( -0.000 4.170 8.069) 9.082 29.091 ( 0.000 -2.648 -3.442) 4.342 29.116 ( 0.000 0.178 -5.943) 5.946 29.252 ( -0.000 1.326 5.997) 6.142 30.386 ( -0.000 -20.400 -6.500) 21.410 31.393 ( 0.000 1.164 1.009) 1.541 31.487 ( 0.000 7.775 -1.338) 7.890 31.665 ( 0.000 -0.909 -1.170) 1.482 31.720 ( 0.000 3.218 -2.268) 3.937 77.953 ( -0.000 -2.723 2.524) 3.713 78.291 ( -0.000 -7.496 0.650) 7.524 78.297 ( 0.000 22.494 2.183) 22.599 78.789 ( 0.000 25.724 -2.896) 25.886 89.495 ( -0.000 1.114 12.068) 12.120 90.678 ( 0.000 -0.760 -3.519) 3.600 ======================= Grid point 195 (65/85) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 1.651 -3.938 12.826) 13.518 1.511 ( -6.459 7.056 13.772) 16.768 1.775 ( -0.893 -0.669 -0.240) 1.141 1.839 ( 0.185 -5.661 1.470) 5.851 1.912 ( -7.432 -4.868 1.414) 8.996 2.048 ( -1.094 -4.140 -0.586) 4.322 2.113 ( 5.186 7.768 5.587) 10.883 2.179 ( 0.592 3.212 3.498) 4.786 2.271 ( 2.227 -3.833 -1.720) 4.755 2.439 ( -0.683 3.115 -2.170) 3.857 2.613 ( -4.327 -12.160 -0.294) 12.910 2.694 ( 2.065 -4.103 -4.416) 6.372 2.815 ( 6.241 -6.159 3.902) 9.598 3.166 ( -4.410 -3.082 1.008) 5.473 3.257 ( -2.932 4.036 -3.921) 6.346 3.469 ( -1.535 -1.313 -5.974) 6.307 3.983 ( 6.002 10.083 3.803) 12.335 4.358 ( 3.752 12.153 -5.395) 13.816 4.804 ( -9.938 -7.471 6.307) 13.941 5.067 ( -1.965 -3.387 -0.821) 4.001 5.187 ( 6.046 -2.117 -2.160) 6.761 5.411 ( -3.788 -1.475 -2.995) 5.049 5.463 ( 0.641 6.204 0.512) 6.258 5.729 ( 3.708 2.548 -3.248) 5.549 10.059 ( 1.568 0.787 -0.277) 1.776 10.077 ( 0.854 2.792 -0.600) 2.980 12.970 ( -1.912 -1.077 1.050) 2.432 13.067 ( 0.869 0.501 2.745) 2.923 13.162 ( 2.145 -1.988 -2.508) 3.852 13.335 ( 1.311 4.011 -1.616) 4.518 26.382 ( 0.641 -1.259 5.747) 5.918 26.877 ( -4.086 -4.227 -5.036) 7.741 28.405 ( 0.085 1.230 7.953) 8.048 28.501 ( 1.003 3.424 7.685) 8.473 29.018 ( -1.902 -1.951 -4.047) 4.879 29.073 ( 1.015 0.246 -5.947) 6.038 29.320 ( 0.349 -0.176 6.606) 6.618 30.073 ( -10.701 -16.540 -4.295) 20.162 31.435 ( 1.993 1.259 1.790) 2.960 31.551 ( 1.495 4.584 -0.950) 4.914 31.657 ( 1.788 -0.332 -2.381) 2.996 31.728 ( 0.984 2.671 -3.042) 4.166 78.020 ( 6.658 -4.857 1.539) 8.383 78.219 ( -0.306 -2.318 1.108) 2.588 78.574 ( 6.412 22.130 -1.831) 23.112 79.059 ( 12.752 21.883 -4.988) 25.814 89.633 ( 1.841 2.014 12.669) 12.960 90.625 ( -0.892 -0.660 -5.157) 5.275 ======================= Grid point 196 (66/85) ======================= q-point: ( 0.56 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 1.851 -0.998 8.933) 9.177 1.535 ( -8.072 1.282 6.619) 10.517 1.724 ( -3.355 -4.122 -1.508) 5.525 1.785 ( -1.714 -2.249 2.243) 3.609 1.833 ( 0.828 0.393 2.612) 2.768 2.050 ( 1.317 -1.253 2.709) 3.262 2.177 ( 0.147 -1.188 -1.052) 1.593 2.209 ( -3.445 -6.082 -2.239) 7.340 2.268 ( -1.306 1.513 1.359) 2.417 2.383 ( -7.858 -0.130 -0.393) 7.869 2.490 ( 1.081 -5.111 2.081) 5.623 2.644 ( 1.186 -3.011 -2.828) 4.298 2.880 ( 6.598 -7.703 -2.828) 10.529 3.039 ( -2.290 -9.742 -3.411) 10.573 3.282 ( -0.870 11.451 1.666) 11.604 3.507 ( 4.654 9.537 0.580) 10.628 4.146 ( -0.622 7.262 3.695) 8.171 4.456 ( 3.273 5.050 -2.490) 6.512 4.647 ( -8.232 -6.686 5.670) 12.026 4.984 ( -2.659 -4.214 -1.276) 5.144 5.190 ( -2.701 -2.396 -3.836) 5.268 5.353 ( 6.533 0.064 -3.586) 7.452 5.561 ( 0.879 5.964 2.979) 6.724 5.761 ( 2.103 1.219 -2.908) 3.790 10.102 ( 2.944 1.192 0.112) 3.178 10.107 ( 0.724 2.641 -0.856) 2.869 12.933 ( -2.599 -0.954 1.058) 2.964 13.119 ( 2.033 -0.604 2.929) 3.617 13.163 ( 2.558 -0.638 -2.180) 3.421 13.373 ( 1.810 3.734 -2.977) 5.107 26.440 ( 1.998 -1.124 5.076) 5.570 26.714 ( -6.909 -4.048 -4.349) 9.112 28.472 ( -1.780 1.083 6.765) 7.078 28.599 ( 0.425 1.038 6.479) 6.575 28.944 ( -1.105 -1.095 -3.294) 3.643 29.044 ( 1.545 0.857 -5.557) 5.831 29.370 ( -0.334 -1.362 5.577) 5.751 29.747 ( -11.554 -11.419 -2.653) 16.460 31.496 ( 2.236 0.884 2.099) 3.192 31.585 ( -0.114 2.438 0.024) 2.441 31.664 ( 2.061 0.738 -3.803) 4.388 31.748 ( 2.721 1.783 -2.575) 4.149 78.029 ( -0.485 -3.412 0.824) 3.543 78.283 ( 9.256 -3.884 -0.543) 10.053 78.779 ( -2.291 22.972 -4.708) 23.561 79.487 ( 28.344 15.308 -3.706) 32.426 89.814 ( 4.413 2.743 12.195) 13.256 90.543 ( -2.296 -0.706 -6.796) 7.208 ======================= Grid point 197 (67/85) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( -5.703 -3.174 4.166) 7.743 1.473 ( -3.664 1.748 4.056) 5.739 1.669 ( 0.896 -2.971 -1.072) 3.283 1.762 ( 2.556 -6.038 -0.825) 6.609 1.911 ( 0.312 4.405 3.415) 5.583 1.991 ( -10.595 -9.015 1.429) 13.985 2.089 ( 0.476 -1.351 2.872) 3.209 2.137 ( -1.279 -0.963 -2.685) 3.127 2.186 ( -6.601 -2.109 -4.077) 8.040 2.300 ( -6.514 3.953 0.539) 7.639 2.508 ( 3.892 -1.720 0.394) 4.273 2.655 ( 2.372 1.157 0.738) 2.741 2.862 ( 4.490 -7.798 -3.393) 9.616 2.924 ( 2.840 -2.730 -7.422) 8.403 3.417 ( 0.989 8.601 6.596) 10.884 3.703 ( 8.764 5.335 0.914) 10.301 4.088 ( -17.863 0.972 4.261) 18.390 4.466 ( -1.864 -2.789 4.520) 5.629 4.627 ( 3.716 0.877 0.602) 3.866 4.892 ( 0.096 -7.876 -2.527) 8.272 5.107 ( -3.695 2.820 -1.275) 4.820 5.463 ( 9.923 2.648 -5.152) 11.490 5.643 ( 0.787 3.574 3.221) 4.876 5.762 ( 0.010 0.170 -1.733) 1.741 10.122 ( -0.246 1.994 -1.127) 2.304 10.164 ( 3.182 1.078 0.450) 3.390 12.903 ( -1.939 -0.528 1.435) 2.469 13.138 ( 3.011 -2.310 -3.272) 5.011 13.213 ( 1.627 1.401 4.363) 4.862 13.397 ( 1.760 3.509 -4.806) 6.205 26.516 ( 3.376 -0.879 3.762) 5.131 26.531 ( -7.767 -3.170 -2.962) 8.897 28.477 ( -5.143 -0.407 4.697) 6.977 28.638 ( -1.188 -2.243 4.193) 4.902 28.926 ( 1.469 0.718 -0.247) 1.653 29.034 ( 1.643 1.507 -4.710) 5.211 29.385 ( -1.116 -2.244 3.677) 4.450 29.494 ( -8.726 -6.571 -1.519) 11.029 31.544 ( 1.477 -0.381 1.446) 2.102 31.606 ( -0.182 2.503 0.829) 2.642 31.652 ( 0.072 0.648 -3.547) 3.606 31.799 ( 4.671 1.822 -2.090) 5.432 78.006 ( -0.729 -1.065 1.157) 1.733 78.346 ( 7.707 -6.489 -6.125) 11.791 78.842 ( -10.763 19.520 2.011) 22.381 80.084 ( 39.506 13.347 -7.675) 42.400 90.027 ( 6.560 2.564 10.882) 12.963 90.409 ( -5.489 -1.302 -8.896) 10.534 ======================= Grid point 198 (68/85) ======================= q-point: (-0.22 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -11.108 -3.881 3.440) 12.259 1.476 ( -2.518 -1.274 2.133) 3.537 1.616 ( -1.887 -8.470 -0.454) 8.690 1.742 ( 2.033 -4.639 0.523) 5.091 1.805 ( -3.799 -1.411 -2.040) 4.537 1.972 ( -1.254 -0.203 -0.396) 1.330 2.052 ( -2.648 1.804 -3.686) 4.883 2.089 ( -0.012 4.324 -0.181) 4.328 2.126 ( 0.176 -1.389 2.426) 2.801 2.260 ( -5.303 4.544 2.056) 7.280 2.572 ( 4.418 0.398 0.068) 4.437 2.740 ( 3.351 0.774 3.115) 4.640 2.792 ( -1.999 -1.218 -2.264) 3.257 2.976 ( 13.216 -0.502 -9.540) 16.308 3.518 ( -5.794 1.622 0.961) 6.093 3.754 ( -13.650 -4.235 10.676) 17.839 3.877 ( -0.324 0.074 0.930) 0.987 4.469 ( -1.547 -0.470 3.440) 3.801 4.707 ( 4.050 0.580 1.721) 4.438 4.831 ( 4.554 -8.395 -2.343) 9.833 5.096 ( -3.738 5.962 1.487) 7.193 5.581 ( 9.548 2.572 -7.668) 12.513 5.697 ( -0.736 1.414 1.745) 2.364 5.746 ( -0.155 0.587 0.722) 0.943 10.116 ( -1.035 1.417 -1.116) 2.080 10.212 ( 1.503 0.218 0.389) 1.568 12.893 ( -0.949 0.065 1.603) 1.864 13.129 ( 3.142 -2.863 -3.948) 5.801 13.290 ( 0.915 2.067 4.450) 4.991 13.397 ( 0.833 3.298 -6.290) 7.151 26.360 ( -7.975 -2.159 -1.347) 8.371 26.619 ( 6.021 -0.186 2.768) 6.630 28.405 ( -6.904 -1.843 2.797) 7.673 28.601 ( -3.780 -4.367 2.492) 6.290 29.001 ( 4.744 2.053 4.051) 6.567 29.025 ( 0.581 1.227 -3.913) 4.142 29.342 ( -3.813 -2.960 0.435) 4.846 29.376 ( -1.782 -1.749 0.857) 2.639 31.560 ( 0.264 -1.210 0.602) 1.377 31.612 ( 0.015 -0.481 -2.790) 2.831 31.642 ( -1.266 3.401 1.558) 3.949 31.873 ( 5.215 1.999 -2.289) 6.036 78.013 ( 0.227 0.283 1.884) 1.919 78.283 ( 1.635 -6.084 -10.024) 11.839 78.859 ( -13.605 14.965 9.329) 22.273 80.692 ( 40.371 10.089 -19.217) 45.836 90.169 ( -9.706 -3.281 -8.801) 13.507 90.253 ( 5.972 2.247 6.919) 9.412 ======================= Grid point 204 (69/85) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( -0.000 -1.995 11.317) 11.492 1.753 ( -0.000 4.264 10.754) 11.568 1.775 ( -0.000 -8.166 0.583) 8.187 1.776 ( -0.000 -1.338 1.020) 1.682 1.961 ( -0.000 -12.211 -0.092) 12.211 1.996 ( -0.000 0.528 2.128) 2.193 2.079 ( 0.000 -1.180 -3.322) 3.525 2.213 ( 0.000 1.108 0.722) 1.323 2.300 ( -0.000 3.435 5.417) 6.414 2.437 ( 0.000 -0.307 -1.856) 1.881 2.537 ( -0.000 -13.134 0.678) 13.151 2.589 ( 0.000 4.142 -4.755) 6.306 2.787 ( -0.000 -6.400 5.818) 8.650 3.093 ( -0.000 -14.693 -5.379) 15.647 3.305 ( 0.000 6.967 1.671) 7.164 3.478 ( 0.000 10.392 -5.398) 11.710 4.071 ( 0.000 11.375 4.896) 12.384 4.385 ( 0.000 10.192 -5.525) 11.594 4.910 ( -0.000 -4.642 6.600) 8.069 5.043 ( -0.000 -1.104 -0.836) 1.385 5.054 ( -0.000 -6.833 -4.779) 8.338 5.367 ( 0.000 -4.584 -5.573) 7.217 5.544 ( 0.000 7.513 2.921) 8.061 5.704 ( 0.000 3.586 -2.389) 4.308 10.050 ( 0.000 0.638 -0.103) 0.646 10.096 ( 0.000 3.771 -0.513) 3.806 12.996 ( -0.000 -0.660 2.159) 2.257 13.084 ( -0.000 0.255 2.407) 2.421 13.097 ( -0.000 -3.007 -2.377) 3.833 13.347 ( 0.000 4.259 -2.072) 4.736 26.411 ( -0.000 -2.630 5.622) 6.207 26.827 ( 0.000 -3.668 -5.215) 6.376 28.490 ( -0.000 1.255 8.055) 8.152 28.594 ( -0.000 3.610 6.987) 7.864 28.982 ( 0.000 -1.837 -3.980) 4.383 29.004 ( 0.000 0.713 -7.097) 7.133 29.375 ( -0.000 -2.047 7.581) 7.852 29.956 ( -0.000 -16.091 -5.566) 17.027 31.449 ( -0.000 1.876 2.028) 2.763 31.584 ( 0.000 5.098 0.230) 5.104 31.622 ( 0.000 -0.622 -1.830) 1.933 31.710 ( 0.000 2.036 -3.776) 4.290 77.950 ( -0.000 -2.320 2.280) 3.253 78.201 ( -0.000 -3.251 0.001) 3.251 78.755 ( 0.000 21.519 6.107) 22.369 79.085 ( 0.000 21.916 -10.762) 24.416 89.753 ( -0.000 1.402 13.333) 13.406 90.572 ( 0.000 0.023 -7.326) 7.326 ======================= Grid point 205 (70/85) ======================= q-point: ( 0.56 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 0.815 0.168 8.753) 8.792 1.660 ( -4.546 -7.253 0.020) 8.560 1.719 ( -2.105 -6.550 -0.429) 6.893 1.759 ( -2.684 -4.435 -0.541) 5.212 1.944 ( -2.758 4.005 7.757) 9.155 2.039 ( 2.133 -1.474 3.682) 4.503 2.093 ( 4.822 -0.707 -4.085) 6.359 2.201 ( -1.687 -4.728 0.178) 5.023 2.311 ( -1.396 -4.426 1.611) 4.913 2.409 ( 4.622 -6.401 0.601) 7.918 2.470 ( -2.522 -0.448 0.794) 2.682 2.557 ( -5.614 0.991 -4.416) 7.211 2.818 ( 2.048 -2.801 3.123) 4.668 2.917 ( -0.117 -11.464 -3.948) 12.126 3.388 ( 0.730 9.161 1.854) 9.375 3.552 ( 1.199 12.119 -2.661) 12.465 4.237 ( 3.048 9.389 4.684) 10.926 4.425 ( 1.997 6.100 -4.630) 7.914 4.800 ( -11.161 -5.402 4.334) 13.135 4.931 ( -1.495 -8.547 -4.556) 9.800 5.126 ( 7.239 -0.354 -0.072) 7.248 5.278 ( -1.406 -1.112 -3.405) 3.848 5.627 ( 0.327 5.322 2.376) 5.837 5.726 ( 1.514 2.754 -2.430) 3.973 10.072 ( 2.067 0.770 0.261) 2.221 10.125 ( -0.020 3.830 -0.630) 3.881 12.984 ( -2.918 -0.582 2.096) 3.640 13.063 ( 1.543 -2.588 -2.639) 4.005 13.139 ( 2.871 0.259 3.751) 4.730 13.364 ( 0.444 3.926 -3.094) 5.019 26.441 ( 1.208 -3.387 4.994) 6.154 26.724 ( -3.751 -2.656 -4.767) 6.622 28.562 ( -0.369 0.279 6.658) 6.674 28.668 ( -1.364 1.295 5.198) 5.528 28.920 ( -0.918 -0.297 -3.636) 3.762 28.974 ( 2.062 1.381 -5.821) 6.327 29.412 ( -0.521 -3.659 6.530) 7.503 29.738 ( -5.434 -12.040 -4.746) 14.036 31.496 ( 1.367 1.562 2.157) 2.994 31.603 ( 0.177 0.203 -1.293) 1.320 31.636 ( 0.570 4.094 0.135) 4.135 31.701 ( 1.568 1.304 -3.419) 3.981 77.988 ( 3.445 -2.577 2.525) 4.988 78.175 ( 0.221 -0.828 -1.541) 1.763 79.036 ( 3.310 22.514 6.304) 23.613 79.226 ( 9.847 15.235 -9.591) 20.519 89.896 ( 2.053 0.619 13.105) 13.280 90.494 ( -0.945 0.686 -9.077) 9.152 ======================= Grid point 206 (71/85) ======================= q-point: (-0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -1.871 -0.033 5.713) 6.011 1.567 ( -1.257 -2.500 0.324) 2.817 1.635 ( -3.989 -3.682 -0.189) 5.431 1.662 ( 0.025 -7.952 -1.968) 8.192 1.988 ( -1.356 1.283 3.213) 3.716 2.037 ( -4.999 -8.075 0.095) 9.498 2.084 ( 0.964 -3.509 2.700) 4.531 2.130 ( -1.282 -0.438 -2.168) 2.556 2.279 ( -6.039 2.331 2.128) 6.814 2.399 ( 2.722 -4.558 -2.805) 6.004 2.455 ( -5.495 4.346 0.963) 7.072 2.500 ( 10.858 -3.793 -2.451) 11.760 2.769 ( -2.706 -3.382 1.493) 4.582 2.857 ( 0.555 -2.466 -4.330) 5.014 3.525 ( 2.379 6.972 5.370) 9.116 3.650 ( 3.175 7.331 -2.816) 8.471 4.363 ( -5.010 7.993 3.961) 10.231 4.457 ( 2.496 -0.509 -2.880) 3.845 4.637 ( -6.450 -4.931 4.669) 9.366 4.772 ( -1.225 -10.615 -5.420) 11.981 5.191 ( -1.718 3.982 2.564) 5.038 5.297 ( 7.794 1.465 -4.382) 9.061 5.690 ( 0.434 3.144 2.187) 3.854 5.745 ( 0.950 1.523 -1.839) 2.570 10.125 ( 3.348 0.747 0.562) 3.476 10.145 ( -0.719 3.210 -0.805) 3.387 12.955 ( -2.979 -0.248 2.573) 3.945 13.041 ( 2.255 -2.608 -3.580) 4.971 13.233 ( 3.109 1.088 5.170) 6.130 13.370 ( 0.555 3.645 -4.539) 5.848 26.482 ( 2.981 -3.640 3.973) 6.158 26.590 ( -6.368 -1.318 -3.792) 7.528 28.590 ( -3.177 -0.872 4.556) 5.622 28.651 ( -2.070 -3.610 0.814) 4.240 28.913 ( 1.266 1.685 0.395) 2.145 28.981 ( 2.180 2.936 -4.319) 5.659 29.412 ( -1.209 -4.428 4.369) 6.337 29.525 ( -6.168 -7.291 -3.283) 10.098 31.542 ( 0.793 0.500 1.787) 2.018 31.597 ( 0.715 0.137 -2.128) 2.250 31.676 ( -0.690 4.167 1.131) 4.373 31.728 ( 3.877 1.269 -2.260) 4.663 78.026 ( 0.099 -1.310 3.860) 4.078 78.166 ( 3.335 -0.943 -5.717) 6.686 79.262 ( -11.014 26.149 8.934) 29.747 79.545 ( 31.404 5.680 -9.778) 33.378 90.059 ( 4.308 -0.579 12.153) 12.907 90.385 ( -3.235 1.098 -10.589) 11.126 ======================= Grid point 207 (72/85) ======================= q-point: (-0.22 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( -9.487 -2.611 3.583) 10.471 1.518 ( -3.372 -5.748 -0.674) 6.698 1.557 ( 0.031 -1.041 -1.265) 1.639 1.628 ( 3.763 -5.984 -0.468) 7.085 1.887 ( -6.924 -3.954 1.191) 8.062 1.950 ( -1.157 -5.580 -1.673) 5.939 2.074 ( -2.730 0.696 -3.162) 4.235 2.088 ( 1.400 -1.448 2.407) 3.138 2.258 ( -5.969 9.981 4.845) 12.599 2.411 ( -5.466 4.938 1.132) 7.453 2.480 ( 7.085 0.236 -1.529) 7.252 2.629 ( 13.184 -1.650 -5.152) 14.251 2.769 ( 0.783 -1.927 2.505) 3.256 2.787 ( -0.092 -0.628 -3.221) 3.283 3.618 ( -3.259 4.367 1.732) 5.718 3.726 ( 6.345 -1.174 -0.488) 6.472 4.189 ( -21.708 -1.615 6.266) 22.652 4.465 ( 3.563 -8.738 0.718) 9.464 4.658 ( 1.304 -2.482 -1.747) 3.304 4.668 ( 5.260 -0.197 -1.151) 5.388 5.231 ( -3.343 6.898 4.211) 8.746 5.394 ( 8.764 1.435 -6.432) 10.965 5.732 ( -0.435 1.500 1.018) 1.864 5.751 ( 0.845 0.704 -0.046) 1.101 10.145 ( -1.502 2.551 -0.783) 3.062 10.184 ( 2.815 0.136 0.499) 2.862 12.939 ( -2.409 0.364 2.717) 3.649 13.021 ( 2.652 -2.907 -3.755) 5.439 13.332 ( 1.518 2.317 4.417) 5.214 13.365 ( 0.871 3.220 -4.917) 5.942 26.452 ( -7.311 0.218 -2.135) 7.619 26.542 ( 5.156 -3.602 2.663) 6.830 28.520 ( -7.029 -1.747 1.918) 7.493 28.601 ( -0.313 -6.051 0.395) 6.072 28.986 ( 3.690 2.367 3.184) 5.419 28.995 ( 0.840 2.663 -3.640) 4.588 29.375 ( -3.537 -3.600 0.362) 5.060 29.388 ( -1.961 -3.606 0.289) 4.115 31.562 ( -0.160 -0.283 1.374) 1.412 31.583 ( 0.294 -0.366 -2.188) 2.238 31.712 ( -1.407 4.411 1.708) 4.934 31.791 ( 5.084 1.447 -1.997) 5.651 78.049 ( -1.271 1.074 3.601) 3.967 78.139 ( 2.442 -2.658 -6.454) 7.395 79.362 ( -17.143 24.175 12.134) 32.024 79.996 ( 36.675 1.713 -15.812) 39.976 90.207 ( -5.764 0.361 -5.892) 8.251 90.238 ( 4.029 -1.169 5.238) 6.711 ======================= Grid point 214 (73/85) ======================= q-point: (-0.44 -0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( -0.000 1.840 7.673) 7.891 1.601 ( -0.000 -10.028 -2.075) 10.241 1.620 ( -0.000 -10.156 -2.233) 10.399 1.785 ( -0.000 -1.105 1.199) 1.630 1.997 ( 0.000 -1.006 -3.139) 3.297 2.028 ( -0.000 0.239 1.013) 1.041 2.062 ( -0.000 -1.503 5.980) 6.166 2.161 ( -0.000 -9.826 1.582) 9.952 2.280 ( -0.000 -3.528 -1.508) 3.837 2.299 ( -0.000 -4.785 -0.939) 4.876 2.544 ( -0.000 4.134 4.143) 5.852 2.682 ( -0.000 -10.943 -0.444) 10.952 2.684 ( 0.000 8.758 -2.927) 9.234 2.856 ( -0.000 -5.751 2.255) 6.177 3.454 ( 0.000 7.254 -0.543) 7.275 3.633 ( 0.000 12.322 -1.449) 12.407 4.289 ( 0.000 3.669 -2.545) 4.465 4.441 ( 0.000 6.483 0.286) 6.489 4.775 ( -0.000 -12.002 -4.342) 12.764 4.973 ( -0.000 -0.837 3.209) 3.317 5.008 ( 0.000 -0.682 -1.330) 1.495 5.281 ( 0.000 1.454 0.547) 1.553 5.680 ( 0.000 3.252 1.492) 3.578 5.720 ( 0.000 3.444 -2.466) 4.236 10.065 ( -0.000 0.617 0.593) 0.856 10.156 ( 0.000 3.961 -0.554) 4.000 12.993 ( -0.000 -2.785 -2.057) 3.463 13.048 ( -0.000 0.683 2.263) 2.364 13.147 ( -0.000 0.066 4.615) 4.615 13.364 ( 0.000 3.362 -3.564) 4.899 26.438 ( -0.000 -4.953 4.412) 6.633 26.694 ( 0.000 -0.961 -4.626) 4.725 28.594 ( -0.000 -3.303 2.868) 4.374 28.737 ( -0.000 0.046 3.422) 3.422 28.905 ( 0.000 0.304 -1.318) 1.352 28.924 ( 0.000 4.636 -4.790) 6.666 29.431 ( -0.000 -5.610 5.653) 7.965 29.633 ( -0.000 -9.890 -5.047) 11.104 31.522 ( -0.000 1.802 2.348) 2.959 31.588 ( 0.000 -0.242 -0.898) 0.930 31.666 ( 0.000 0.942 -3.580) 3.702 31.685 ( 0.000 4.847 1.547) 5.088 77.971 ( -0.000 -0.532 2.885) 2.934 78.180 ( -0.000 -0.924 1.966) 2.172 79.007 ( 0.000 6.297 -10.304) 12.076 79.451 ( 0.000 30.015 8.254) 31.129 89.994 ( -0.000 -1.865 13.057) 13.189 90.425 ( 0.000 2.072 -10.484) 10.687 ======================= Grid point 215 (74/85) ======================= q-point: (-0.33 -0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 0.730 -8.756 -2.860) 9.240 1.546 ( 1.753 -5.866 -1.093) 6.220 1.558 ( -1.083 1.370 5.795) 6.053 1.736 ( -6.569 -1.142 1.157) 6.767 1.989 ( 1.061 -3.852 -1.246) 4.185 2.030 ( -1.247 -4.136 -0.574) 4.358 2.046 ( 1.116 -5.973 1.411) 6.238 2.099 ( 1.754 -4.900 0.986) 5.297 2.214 ( 0.786 -2.974 -3.304) 4.514 2.335 ( 6.908 -2.841 -0.918) 7.525 2.515 ( -8.110 1.699 0.239) 8.289 2.601 ( -5.039 7.077 5.985) 10.550 2.779 ( 2.430 0.585 -1.492) 2.911 2.816 ( -2.322 -2.120 1.367) 3.429 3.530 ( 4.214 3.757 -0.179) 5.649 3.713 ( -1.755 9.797 -0.790) 9.984 4.260 ( 6.142 -8.916 -7.744) 13.311 4.506 ( -0.122 3.773 0.901) 3.881 4.667 ( -0.843 -2.729 -1.533) 3.241 4.817 ( -12.625 -2.934 1.934) 13.105 5.128 ( 8.807 0.354 -1.566) 8.953 5.318 ( -1.897 5.820 4.196) 7.421 5.712 ( 0.922 1.254 -0.058) 1.557 5.735 ( 0.406 2.611 -1.173) 2.890 10.094 ( 2.148 0.489 0.869) 2.368 10.179 ( -0.609 3.296 -0.583) 3.402 12.958 ( 1.120 -2.384 -2.294) 3.493 13.044 ( -3.789 0.850 2.922) 4.860 13.234 ( 3.918 1.049 5.430) 6.778 13.356 ( 0.017 2.852 -4.213) 5.087 26.438 ( 1.711 -5.846 3.421) 6.986 26.627 ( -3.459 0.884 -3.950) 5.325 28.568 ( 1.212 -6.048 -0.957) 6.242 28.702 ( -4.067 -2.434 -0.218) 4.745 28.928 ( 0.675 2.083 2.358) 3.218 28.956 ( 1.429 5.640 -2.690) 6.410 29.416 ( -0.585 -6.227 3.613) 7.223 29.497 ( -2.656 -6.424 -3.975) 8.008 31.560 ( 0.200 0.999 2.282) 2.499 31.578 ( -0.182 -0.032 -1.043) 1.059 31.664 ( 2.725 0.778 -2.420) 3.726 31.742 ( -0.479 5.022 1.947) 5.408 78.016 ( 2.751 -0.229 1.953) 3.381 78.165 ( -4.148 0.016 2.612) 4.902 79.088 ( 19.362 1.334 -11.490) 22.554 79.767 ( -7.877 32.084 13.484) 35.683 90.099 ( 2.349 -4.427 12.394) 13.369 90.341 ( -1.515 3.428 -11.105) 11.721 ======================= Grid point 224 (75/85) ======================= q-point: (-0.33 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( -0.000 -11.216 -3.512) 11.753 1.485 ( -0.000 -2.170 -0.661) 2.268 1.643 ( -0.000 2.802 5.281) 5.978 1.819 ( -0.000 1.708 2.378) 2.928 1.900 ( -0.000 -16.080 -2.931) 16.345 1.930 ( 0.000 -0.318 -2.575) 2.595 2.047 ( -0.000 -7.029 3.449) 7.830 2.050 ( -0.000 0.597 0.734) 0.946 2.208 ( 0.000 -0.793 -2.401) 2.529 2.212 ( -0.000 -3.110 -2.171) 3.793 2.568 ( 0.000 1.625 -0.621) 1.740 2.740 ( 0.000 6.055 -4.468) 7.525 2.786 ( -0.000 -1.955 7.566) 7.814 2.872 ( -0.000 5.771 6.374) 8.598 3.506 ( 0.000 1.631 -2.216) 2.751 3.812 ( 0.000 8.615 0.439) 8.626 3.997 ( -0.000 -17.302 -11.919) 21.010 4.501 ( -0.000 -2.272 -0.940) 2.459 4.687 ( 0.000 5.193 -0.811) 5.256 4.970 ( 0.000 -0.524 -1.771) 1.847 4.992 ( -0.000 -0.889 1.583) 1.816 5.447 ( 0.000 8.614 7.051) 11.132 5.700 ( 0.000 0.827 -2.007) 2.171 5.744 ( 0.000 0.902 -0.309) 0.954 10.090 ( -0.000 0.273 1.167) 1.199 10.204 ( 0.000 2.452 -0.502) 2.503 12.914 ( 0.000 -1.570 -1.927) 2.486 13.122 ( -0.000 1.563 3.315) 3.665 13.253 ( -0.000 1.374 4.550) 4.753 13.344 ( 0.000 2.009 -2.333) 3.078 26.394 ( -0.000 -7.274 2.489) 7.688 26.637 ( 0.000 3.122 -3.631) 4.789 28.479 ( -0.000 -6.942 -3.043) 7.580 28.685 ( -0.000 -4.566 -2.452) 5.183 28.971 ( -0.000 1.991 3.787) 4.278 28.981 ( 0.000 6.563 -2.457) 7.008 29.389 ( -0.000 -6.564 1.962) 6.851 29.434 ( -0.000 -4.408 -3.272) 5.490 31.580 ( -0.000 -0.259 0.201) 0.328 31.589 ( -0.000 0.630 2.574) 2.650 31.621 ( 0.000 0.678 -2.643) 2.729 31.811 ( 0.000 5.378 2.339) 5.865 78.009 ( 0.000 0.692 0.284) 0.748 78.263 ( -0.000 -1.638 10.063) 10.195 78.818 ( 0.000 -1.066 -13.156) 13.199 80.273 ( 0.000 36.824 17.415) 40.735 90.136 ( -0.000 -8.348 11.998) 14.617 90.293 ( 0.000 5.692 -10.670) 12.094 ======================= Grid point 275 (76/85) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -0.000 0.000 16.335) 16.335 1.440 ( -0.000 0.000 16.335) 16.335 1.725 ( -0.000 0.000 15.632) 15.632 1.791 ( 0.000 -0.000 -0.507) 0.507 1.931 ( -0.000 0.000 0.304) 0.304 2.070 ( -0.000 0.000 4.860) 4.860 2.070 ( -0.000 0.000 4.860) 4.860 2.282 ( 0.000 -0.000 -4.708) 4.708 2.282 ( 0.000 -0.000 -4.708) 4.708 2.492 ( -0.000 0.000 4.064) 4.064 2.732 ( 0.000 -0.000 -7.370) 7.370 2.732 ( 0.000 -0.000 -7.370) 7.370 2.746 ( 0.000 -0.000 -1.639) 1.639 3.210 ( 0.000 -0.000 -0.436) 0.436 3.533 ( 0.000 0.000 2.050) 2.050 3.533 ( -0.000 -0.000 2.050) 2.050 3.862 ( 0.000 -0.000 -6.126) 6.126 3.862 ( -0.000 -0.000 -6.126) 6.126 5.109 ( 0.000 -0.000 -2.071) 2.071 5.168 ( -0.000 0.000 6.553) 6.553 5.168 ( -0.000 0.000 6.553) 6.553 5.183 ( 0.000 -0.000 -5.853) 5.853 5.581 ( 0.000 -0.000 -3.486) 3.486 5.581 ( 0.000 -0.000 -3.486) 3.486 10.030 ( 0.000 -0.000 -0.443) 0.443 10.036 ( 0.000 -0.000 -0.548) 0.548 13.024 ( -0.000 0.000 2.173) 2.173 13.024 ( -0.000 0.000 2.173) 2.173 13.222 ( 0.000 -0.000 -1.598) 1.598 13.222 ( 0.000 -0.000 -1.598) 1.598 26.399 ( -0.000 0.000 6.380) 6.380 26.972 ( 0.000 -0.000 -6.397) 6.397 28.413 ( -0.000 0.000 8.949) 8.949 28.413 ( -0.000 0.000 8.949) 8.949 29.062 ( 0.000 -0.000 -6.225) 6.225 29.062 ( 0.000 -0.000 -6.225) 6.225 29.321 ( -0.000 0.000 10.112) 10.112 30.479 ( 0.000 -0.000 -14.050) 14.050 31.401 ( -0.000 0.000 2.105) 2.105 31.401 ( -0.000 0.000 2.105) 2.105 31.667 ( 0.000 -0.000 -2.056) 2.056 31.667 ( 0.000 -0.000 -2.056) 2.056 78.068 ( -0.000 0.000 5.646) 5.646 78.068 ( -0.000 0.000 5.646) 5.646 78.466 ( 0.000 -0.000 -0.517) 0.517 78.466 ( -0.000 0.000 -0.517) 0.517 89.604 ( -0.000 0.000 13.537) 13.537 90.639 ( 0.000 -0.000 -6.134) 6.134 ======================= Grid point 276 (77/85) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( -6.816 -3.935 15.130) 17.054 1.537 ( -1.650 -0.952 14.127) 14.254 1.782 ( -0.685 -0.395 0.068) 0.793 1.890 ( -0.694 -0.401 -0.708) 1.070 2.038 ( -8.348 -4.820 4.065) 10.462 2.043 ( 9.761 5.636 10.771) 15.591 2.099 ( -5.202 -3.003 -3.555) 6.980 2.171 ( 2.644 1.526 3.767) 4.848 2.335 ( 4.442 2.565 -2.411) 5.668 2.367 ( -6.665 -3.848 -2.362) 8.051 2.679 ( -0.344 -0.199 -7.025) 7.036 2.705 ( -0.680 -0.392 -4.090) 4.164 2.857 ( 10.210 5.895 2.876) 12.136 3.189 ( -1.434 -0.828 -0.417) 1.707 3.251 ( -13.415 -7.745 0.714) 15.507 3.532 ( -10.990 -6.345 -7.583) 14.784 3.844 ( 12.793 7.386 3.254) 15.126 4.109 ( 13.690 7.904 -4.956) 16.566 4.974 ( -9.902 -5.717 3.775) 12.041 5.100 ( -2.858 -1.650 -3.166) 4.573 5.193 ( 2.536 1.464 0.863) 3.052 5.368 ( 6.283 3.627 4.746) 8.669 5.439 ( -5.793 -3.345 -4.935) 8.312 5.647 ( 4.863 2.808 -3.487) 6.610 10.041 ( 1.313 0.758 -0.440) 1.579 10.042 ( 1.167 0.674 -0.359) 1.395 13.004 ( -2.314 -1.336 1.753) 3.196 13.080 ( 1.799 1.039 3.076) 3.712 13.169 ( -0.896 -0.517 -2.185) 2.418 13.261 ( 2.816 1.626 -2.224) 3.940 26.452 ( -0.454 -0.262 6.509) 6.530 26.880 ( -3.271 -1.888 -6.388) 7.421 28.475 ( -0.502 -0.290 8.776) 8.795 28.534 ( 2.302 1.329 8.578) 8.980 28.988 ( -1.151 -0.665 -6.377) 6.514 29.014 ( 0.697 0.402 -6.338) 6.389 29.409 ( -0.926 -0.535 10.579) 10.633 30.217 ( -11.888 -6.864 -11.164) 17.694 31.443 ( 1.504 0.868 2.902) 3.382 31.471 ( 4.222 2.438 0.612) 4.914 31.636 ( 0.045 0.026 -2.882) 2.883 31.671 ( 1.716 0.991 -2.651) 3.310 78.114 ( 2.471 1.427 1.517) 3.231 78.252 ( 6.551 3.782 8.497) 11.377 78.297 ( -2.393 -1.382 -3.784) 4.686 78.750 ( 18.491 10.676 -2.000) 21.445 89.738 ( 0.840 0.485 14.373) 14.405 90.571 ( -0.313 -0.181 -8.153) 8.161 ======================= Grid point 277 (78/85) ======================= q-point: ( 0.56 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -4.799 -2.771 11.442) 12.714 1.591 ( -4.385 -2.532 8.369) 9.782 1.752 ( -3.373 -1.947 -2.613) 4.690 1.843 ( -4.753 -2.744 2.228) 5.923 1.854 ( -1.475 -0.852 -0.908) 1.930 2.092 ( -0.241 -0.139 3.724) 3.734 2.207 ( 0.651 0.376 2.093) 2.224 2.238 ( 2.231 1.288 -0.648) 2.656 2.245 ( -3.433 -1.982 -2.769) 4.836 2.381 ( -2.429 -1.402 1.573) 3.215 2.600 ( -2.551 -1.473 -1.705) 3.404 2.650 ( -1.049 -0.606 -3.039) 3.271 2.987 ( -8.383 -4.840 -5.680) 11.224 3.106 ( 9.865 5.696 6.271) 13.004 3.158 ( -7.745 -4.471 -1.494) 9.067 3.379 ( 6.536 3.773 -2.963) 8.107 4.076 ( 6.516 3.762 3.623) 8.351 4.320 ( 11.040 6.374 -3.356) 13.183 4.812 ( -10.211 -5.895 5.265) 12.913 5.023 ( -2.664 -1.538 -1.078) 3.260 5.210 ( -4.005 -2.312 -2.581) 5.296 5.309 ( 1.460 0.843 -4.738) 5.029 5.514 ( 4.326 2.498 4.324) 6.607 5.703 ( 3.613 2.086 -3.105) 5.201 10.068 ( 1.634 0.944 -0.675) 2.004 10.079 ( 2.617 1.511 0.041) 3.022 12.967 ( -2.711 -1.565 1.715) 3.570 13.142 ( 0.417 0.241 -2.961) 2.999 13.151 ( 2.001 1.155 4.098) 4.704 13.292 ( 2.714 1.567 -3.491) 4.691 26.502 ( -0.111 -0.064 6.031) 6.032 26.733 ( -5.666 -3.271 -5.692) 8.672 28.537 ( -1.220 -0.704 7.992) 8.115 28.646 ( 1.392 0.803 7.332) 7.506 28.914 ( -0.492 -0.284 -5.523) 5.552 28.979 ( 1.451 0.838 -6.081) 6.308 29.464 ( -2.558 -1.477 9.099) 9.566 29.873 ( -13.079 -7.551 -7.410) 16.822 31.508 ( 1.951 1.126 3.254) 3.958 31.542 ( 2.394 1.382 -0.155) 2.768 31.617 ( 1.066 0.615 -3.584) 3.789 31.693 ( 2.917 1.684 -2.683) 4.306 78.082 ( -3.799 -2.193 -0.108) 4.388 78.327 ( 7.662 4.424 -9.564) 13.029 78.470 ( 5.931 3.424 11.031) 12.984 79.176 ( 26.637 15.379 -4.288) 31.055 89.900 ( 2.485 1.435 14.312) 14.597 90.478 ( -0.983 -0.568 -9.903) 9.968 ======================= Grid point 278 (79/85) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( -2.926 -1.690 6.180) 7.043 1.509 ( -8.048 -4.646 3.927) 10.089 1.659 ( -0.481 -0.277 -4.377) 4.412 1.824 ( -0.397 -0.229 -1.290) 1.369 1.876 ( 1.287 0.743 4.938) 5.157 2.091 ( -1.557 -0.899 -2.010) 2.697 2.141 ( -8.974 -5.181 -0.431) 10.371 2.197 ( -1.112 -0.642 2.893) 3.165 2.215 ( -4.444 -2.566 -2.663) 5.782 2.264 ( -5.710 -3.297 1.477) 6.757 2.563 ( -2.164 -1.249 2.297) 3.394 2.639 ( 1.930 1.115 0.331) 2.253 2.837 ( 1.849 1.068 -11.146) 11.349 2.957 ( -7.120 -4.111 -3.873) 9.088 3.349 ( 7.882 4.551 7.002) 11.484 3.604 ( 12.091 6.981 1.351) 14.026 4.143 ( -4.467 -2.579 5.128) 7.273 4.479 ( 5.814 3.357 -0.865) 6.769 4.674 ( -6.492 -3.748 3.972) 8.483 4.978 ( -1.601 -0.924 0.649) 1.959 5.064 ( -4.447 -2.568 -3.917) 6.458 5.364 ( 6.085 3.513 -4.852) 8.539 5.625 ( 3.143 1.814 3.895) 5.323 5.734 ( 1.746 1.008 -2.044) 2.871 10.088 ( 1.028 0.594 -1.021) 1.566 10.142 ( 3.251 1.877 0.429) 3.778 12.933 ( -2.247 -1.297 1.903) 3.217 13.129 ( 1.037 0.599 -3.402) 3.607 13.227 ( 1.703 0.983 3.568) 4.074 13.308 ( 2.545 1.470 -4.000) 4.964 26.560 ( -6.762 -3.904 -4.457) 8.991 26.560 ( 1.020 0.589 5.031) 5.167 28.548 ( -4.103 -2.369 5.454) 7.225 28.706 ( -1.168 -0.674 4.781) 4.968 28.894 ( 2.494 1.440 -1.981) 3.495 28.967 ( 2.273 1.312 -4.878) 5.539 29.469 ( -3.730 -2.153 6.233) 7.576 29.580 ( -10.313 -5.954 -4.575) 12.757 31.568 ( 0.817 0.472 -0.260) 0.979 31.573 ( 1.536 0.887 3.141) 3.607 31.609 ( 0.940 0.542 -3.347) 3.518 31.741 ( 4.144 2.393 -2.354) 5.333 78.022 ( -1.643 -0.948 -0.463) 1.953 78.346 ( 3.425 1.978 -11.588) 12.244 78.674 ( 3.278 1.892 12.816) 13.363 79.722 ( 32.688 18.873 -8.723) 38.740 90.092 ( 4.143 2.392 13.051) 13.900 90.344 ( -3.079 -1.778 -11.494) 12.031 ======================= Grid point 285 (80/85) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( -0.000 -11.031 13.324) 17.298 1.781 ( -0.000 0.911 4.992) 5.074 1.801 ( -0.000 3.228 9.668) 10.193 1.876 ( -0.000 -2.221 -1.343) 2.596 2.027 ( -0.000 -2.454 4.093) 4.772 2.094 ( -0.000 -2.719 -1.255) 2.995 2.158 ( -0.000 -8.900 -6.680) 11.128 2.199 ( -0.000 0.144 4.777) 4.779 2.251 ( -0.000 8.220 8.946) 12.149 2.402 ( 0.000 -0.339 -2.451) 2.474 2.528 ( 0.000 -2.809 -8.980) 9.409 2.657 ( 0.000 -2.003 -5.121) 5.499 2.906 ( 0.000 7.912 6.835) 10.455 3.198 ( 0.000 4.169 -3.055) 5.168 3.278 ( -0.000 -14.225 0.043) 14.225 3.447 ( -0.000 -15.348 -5.648) 16.354 3.876 ( 0.000 15.476 3.787) 15.933 4.081 ( 0.000 17.364 -5.514) 18.219 5.056 ( -0.000 -1.358 -1.223) 1.827 5.062 ( -0.000 -4.176 -0.529) 4.209 5.140 ( -0.000 -7.482 3.631) 8.316 5.408 ( -0.000 -5.644 -5.047) 7.571 5.434 ( 0.000 8.698 4.424) 9.759 5.605 ( 0.000 4.829 -3.447) 5.933 10.035 ( 0.000 0.766 -0.255) 0.807 10.041 ( 0.000 1.969 -0.319) 1.995 13.035 ( -0.000 -1.468 2.346) 2.768 13.097 ( -0.000 1.232 2.977) 3.222 13.131 ( -0.000 -3.266 -2.339) 4.017 13.251 ( 0.000 4.147 -2.552) 4.870 26.507 ( -0.000 -1.678 6.736) 6.942 26.826 ( 0.000 -2.362 -6.738) 7.140 28.559 ( -0.000 -0.242 8.898) 8.901 28.611 ( -0.000 2.480 8.276) 8.639 28.934 ( 0.000 -0.202 -7.470) 7.472 28.948 ( 0.000 0.102 -6.340) 6.341 29.509 ( -0.000 -2.528 11.983) 12.247 30.113 ( 0.000 -10.258 -12.694) 16.320 31.450 ( -0.000 0.569 3.033) 3.086 31.502 ( 0.000 4.632 2.176) 5.117 31.607 ( 0.000 -0.275 -2.870) 2.883 31.643 ( 0.000 1.782 -3.477) 3.907 78.053 ( -0.000 -6.016 4.515) 7.522 78.270 ( -0.000 -6.158 -2.089) 6.503 78.432 ( 0.000 19.906 6.951) 21.084 78.685 ( 0.000 16.284 -5.500) 17.187 89.868 ( -0.000 0.389 14.949) 14.955 90.489 ( 0.000 0.161 -10.341) 10.342 ======================= Grid point 286 (81/85) ======================= q-point: ( 0.56 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( -0.490 -8.649 10.502) 13.614 1.760 ( -3.723 -2.831 -1.984) 5.080 1.782 ( -8.560 -4.284 3.016) 10.036 1.841 ( -1.535 -2.789 -1.362) 3.463 1.942 ( -6.028 2.486 4.194) 7.753 2.102 ( 5.181 -5.201 -5.015) 8.890 2.119 ( 2.521 -2.771 5.815) 6.917 2.222 ( -0.747 0.229 -0.042) 0.782 2.326 ( -4.202 3.778 2.507) 6.182 2.453 ( 0.964 2.617 4.333) 5.153 2.486 ( 4.611 -2.089 -7.966) 9.439 2.581 ( 0.102 -5.647 -3.715) 6.760 2.992 ( -3.775 -9.015 7.235) 12.160 3.121 ( -2.429 -12.560 -2.911) 13.119 3.215 ( -0.536 8.893 0.869) 8.952 3.320 ( 2.378 7.736 -5.580) 9.830 4.093 ( 5.432 11.627 4.298) 13.534 4.218 ( 6.369 11.479 -4.940) 14.026 4.942 ( -8.345 -5.221 3.541) 10.461 5.012 ( -1.002 -4.298 -2.366) 5.008 5.173 ( 4.811 -4.365 1.809) 6.744 5.275 ( -4.595 -3.051 -4.996) 7.442 5.551 ( 1.441 6.284 3.678) 7.423 5.644 ( 3.264 3.615 -3.215) 5.836 10.056 ( 1.822 1.202 0.081) 2.184 10.063 ( 0.493 2.561 -0.416) 2.641 13.018 ( -2.920 -1.053 2.361) 3.900 13.088 ( 1.005 -2.936 -2.670) 4.094 13.162 ( 2.670 1.096 3.784) 4.759 13.264 ( 0.393 3.836 -3.455) 5.177 26.547 ( 0.080 -2.578 6.364) 6.867 26.721 ( -3.156 -2.561 -6.294) 7.492 28.629 ( -0.958 -0.121 8.222) 8.278 28.703 ( 0.258 0.851 6.542) 6.602 28.863 ( -0.030 0.612 -6.508) 6.537 28.907 ( 1.430 0.850 -6.219) 6.438 29.567 ( -2.085 -4.661 10.828) 11.972 29.864 ( -6.343 -9.501 -10.247) 15.346 31.501 ( 1.971 0.500 2.875) 3.521 31.564 ( 0.225 3.928 1.738) 4.302 31.583 ( 0.255 0.793 -2.757) 2.880 31.643 ( 2.102 1.777 -3.297) 4.294 78.082 ( 3.384 -5.001 3.033) 6.757 78.174 ( -2.153 -1.981 -3.384) 4.473 78.684 ( -0.843 22.432 7.868) 23.787 78.903 ( 18.098 13.518 -7.284) 23.734 90.014 ( 1.122 0.504 14.769) 14.820 90.388 ( -0.417 0.445 -11.976) 11.992 ======================= Grid point 287 (82/85) ======================= q-point: (-0.33 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( -2.447 -5.165 6.313) 8.516 1.602 ( -2.690 -2.894 -4.770) 6.194 1.680 ( -8.165 -2.221 2.049) 8.706 1.779 ( 0.492 -5.739 -1.442) 5.938 1.965 ( -2.720 4.810 5.006) 7.456 2.073 ( 0.546 -2.184 -3.699) 4.330 2.168 ( 0.444 -2.396 1.976) 3.137 2.176 ( -2.422 -2.913 -1.602) 4.113 2.300 ( -7.302 0.520 2.811) 7.842 2.394 ( -7.875 1.257 0.065) 7.975 2.511 ( 6.118 -8.686 -3.441) 11.167 2.529 ( 5.636 -2.742 -1.514) 6.448 2.832 ( -8.729 -3.312 0.737) 9.365 2.935 ( -2.879 -9.295 -4.017) 10.528 3.393 ( 3.478 11.912 3.786) 12.974 3.493 ( 11.485 7.873 -0.489) 13.933 4.255 ( -1.205 8.042 4.045) 9.082 4.380 ( 9.481 5.395 -2.619) 11.218 4.793 ( -9.587 -6.673 4.738) 12.605 4.916 ( -0.275 -9.563 -3.262) 10.108 5.141 ( -5.512 3.163 -0.383) 6.367 5.254 ( 5.826 -0.579 -2.415) 6.334 5.649 ( 1.605 3.981 3.152) 5.325 5.693 ( 2.877 2.277 -2.358) 4.361 10.085 ( 0.091 2.475 -0.693) 2.572 10.110 ( 3.287 1.525 0.455) 3.652 12.985 ( -3.194 -0.660 2.513) 4.118 13.060 ( 1.982 -2.776 -3.083) 4.598 13.247 ( 0.797 2.687 1.295) 3.087 13.270 ( 2.111 2.334 -1.469) 3.473 26.581 ( -5.150 -2.315 -4.865) 7.453 26.584 ( 0.749 -2.809 5.064) 5.839 28.647 ( -4.701 -0.966 4.129) 6.331 28.724 ( 0.880 -3.589 1.029) 3.836 28.866 ( 1.667 3.449 0.035) 3.831 28.903 ( 2.630 2.049 -3.922) 5.148 29.559 ( -3.872 -5.852 7.631) 10.366 29.606 ( -7.315 -6.861 -7.010) 12.236 31.552 ( 1.112 0.295 1.424) 1.831 31.567 ( 0.931 0.663 -2.209) 2.487 31.621 ( -0.076 3.538 2.095) 4.113 31.678 ( 3.797 1.944 -2.377) 4.883 78.054 ( -3.949 0.754 -0.234) 4.027 78.166 ( 6.083 -4.417 -3.459) 8.275 78.918 ( -4.412 21.328 9.887) 23.919 79.303 ( 29.026 11.741 -8.996) 32.578 90.176 ( 2.578 0.561 13.550) 13.804 90.264 ( -1.844 0.427 -12.986) 13.123 ======================= Grid point 295 (83/85) ======================= q-point: ( 0.56 0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( -0.000 -6.254 8.678) 10.697 1.741 ( -0.000 -8.151 -3.078) 8.713 1.748 ( -0.000 -7.696 -4.970) 9.161 1.832 ( -0.000 -4.582 -0.777) 4.647 1.950 ( 0.000 0.468 -4.775) 4.797 2.092 ( -0.000 -3.493 3.618) 5.029 2.111 ( -0.000 3.039 7.685) 8.264 2.238 ( -0.000 -1.285 0.341) 1.329 2.310 ( 0.000 -2.994 -5.842) 6.565 2.427 ( -0.000 -3.503 0.900) 3.616 2.521 ( -0.000 -0.307 0.031) 0.309 2.550 ( 0.000 6.185 3.485) 7.099 2.951 ( -0.000 -19.191 -0.127) 19.191 3.030 ( -0.000 -9.964 5.587) 11.424 3.267 ( 0.000 10.671 -4.389) 11.538 3.369 ( 0.000 14.163 -2.243) 14.339 4.163 ( 0.000 9.387 -0.228) 9.390 4.258 ( 0.000 13.468 -1.293) 13.530 4.933 ( -0.000 -8.988 -4.004) 9.839 5.016 ( -0.000 -1.369 -0.644) 1.513 5.090 ( -0.000 -7.512 6.225) 9.756 5.266 ( 0.000 -0.563 -1.769) 1.856 5.620 ( 0.000 4.574 -1.137) 4.713 5.626 ( 0.000 5.368 0.450) 5.387 10.053 ( 0.000 1.216 0.357) 1.268 10.084 ( 0.000 3.493 -0.333) 3.509 13.027 ( -0.000 -3.392 -2.411) 4.162 13.065 ( -0.000 -0.201 2.599) 2.607 13.178 ( -0.000 0.973 4.018) 4.134 13.266 ( 0.000 3.906 -3.639) 5.339 26.571 ( -0.000 -4.572 6.090) 7.615 26.669 ( 0.000 -1.706 -6.175) 6.406 28.680 ( -0.000 -3.093 3.328) 4.544 28.769 ( -0.000 0.073 3.704) 3.705 28.817 ( 0.000 2.929 -4.144) 5.075 28.861 ( 0.000 2.394 -2.765) 3.657 29.625 ( -0.000 -7.987 10.037) 12.827 29.734 ( 0.000 -8.825 -9.984) 13.326 31.522 ( -0.000 1.014 3.105) 3.266 31.569 ( 0.000 1.063 -1.638) 1.953 31.606 ( 0.000 1.854 -3.797) 4.226 31.620 ( 0.000 4.320 2.256) 4.874 78.037 ( -0.000 -3.982 3.488) 5.294 78.198 ( -0.000 0.271 0.696) 0.747 78.766 ( 0.000 10.425 -9.829) 14.329 78.998 ( 0.000 28.544 7.274) 29.457 90.138 ( -0.000 -0.403 14.314) 14.320 90.285 ( 0.000 1.445 -13.225) 13.304 ======================= Grid point 367 (84/85) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( -0.000 0.000 1.497) 1.497 1.842 ( -0.000 0.000 12.755) 12.755 1.842 ( -0.000 0.000 12.755) 12.755 1.856 ( 0.000 -0.000 -1.841) 1.841 2.106 ( 0.000 -0.000 -6.554) 6.554 2.106 ( 0.000 -0.000 -6.554) 6.554 2.156 ( -0.000 0.000 12.438) 12.438 2.253 ( -0.000 0.000 6.648) 6.648 2.253 ( -0.000 0.000 6.648) 6.648 2.438 ( 0.000 -0.000 -7.761) 7.761 2.489 ( 0.000 -0.000 -9.793) 9.793 2.489 ( 0.000 -0.000 -9.793) 9.793 2.875 ( -0.000 0.000 9.556) 9.556 3.114 ( 0.000 -0.000 -6.730) 6.730 3.609 ( 0.000 0.000 3.429) 3.429 3.609 ( -0.000 0.000 3.429) 3.429 3.717 ( 0.000 -0.000 -4.630) 4.630 3.717 ( -0.000 -0.000 -4.630) 4.630 5.060 ( 0.000 -0.000 -1.177) 1.177 5.069 ( 0.000 -0.000 -2.243) 2.243 5.333 ( -0.000 0.000 5.614) 5.614 5.333 ( -0.000 0.000 5.614) 5.614 5.471 ( 0.000 -0.000 -4.603) 4.603 5.471 ( 0.000 -0.000 -4.603) 4.603 10.022 ( 0.000 -0.000 -0.129) 0.129 10.024 ( 0.000 -0.000 -0.265) 0.265 13.091 ( -0.000 0.000 2.730) 2.730 13.091 ( -0.000 0.000 2.730) 2.730 13.165 ( 0.000 -0.000 -2.560) 2.560 13.165 ( 0.000 -0.000 -2.560) 2.560 26.585 ( -0.000 0.000 7.220) 7.220 26.784 ( 0.000 -0.000 -7.309) 7.309 28.654 ( -0.000 0.000 8.671) 8.671 28.654 ( -0.000 0.000 8.671) 8.671 28.875 ( 0.000 -0.000 -7.577) 7.577 28.875 ( 0.000 -0.000 -7.577) 7.577 29.655 ( -0.000 0.000 14.288) 14.288 30.069 ( 0.000 -0.000 -15.740) 15.740 31.483 ( -0.000 0.000 3.703) 3.703 31.483 ( -0.000 0.000 3.703) 3.703 31.586 ( 0.000 -0.000 -3.668) 3.668 31.586 ( 0.000 -0.000 -3.668) 3.668 78.238 ( -0.000 0.000 6.517) 6.517 78.238 ( -0.000 0.000 6.517) 6.517 78.394 ( 0.000 -0.000 -4.559) 4.559 78.394 ( -0.000 -0.000 -4.559) 4.559 90.001 ( -0.000 0.000 15.156) 15.156 90.384 ( 0.000 -0.000 -12.376) 12.376 ======================= Grid point 368 (85/85) ======================= q-point: ( 0.56 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-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 1.64e-04 1.64e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( -3.985 -2.301 -0.646) 4.646 1.809 ( -3.226 -1.862 1.960) 4.209 1.847 ( -7.722 -4.458 3.899) 9.731 1.907 ( -5.796 -3.346 7.680) 10.187 1.925 ( -3.230 -1.865 -1.295) 3.948 2.109 ( 3.675 2.122 -7.084) 8.258 2.207 ( -5.643 -3.258 -1.670) 6.726 2.238 ( 0.252 0.146 3.705) 3.717 2.290 ( -1.988 -1.148 4.605) 5.145 2.438 ( 2.930 1.691 -2.215) 4.043 2.469 ( 4.689 2.707 2.890) 6.137 2.517 ( 4.945 2.855 -8.994) 10.653 3.038 ( 7.168 4.139 7.983) 11.500 3.108 ( 5.594 3.229 -5.871) 8.728 3.310 ( -15.750 -9.093 2.106) 18.308 3.355 ( -14.903 -8.604 -3.569) 17.574 3.942 ( 12.975 7.491 3.586) 15.405 3.989 ( 14.788 8.538 -3.496) 17.430 5.023 ( -3.609 -2.084 0.885) 4.260 5.042 ( -1.194 -0.689 -0.675) 1.535 5.275 ( -3.597 -2.077 4.513) 6.133 5.293 ( -7.199 -4.156 -5.753) 10.109 5.497 ( 5.118 2.955 4.492) 7.423 5.548 ( 5.711 3.297 -3.924) 7.673 10.033 ( 1.010 0.583 -0.124) 1.173 10.037 ( 1.473 0.850 -0.022) 1.701 13.064 ( -2.852 -1.646 2.505) 4.137 13.103 ( -1.274 -0.736 -2.589) 2.978 13.168 ( 2.736 1.580 3.138) 4.452 13.185 ( 2.047 1.182 -3.062) 3.868 26.637 ( -1.159 -0.669 7.045) 7.171 26.695 ( -2.283 -1.318 -7.046) 7.523 28.711 ( -1.186 -0.685 8.089) 8.204 28.754 ( 1.015 0.586 7.319) 7.412 28.793 ( 0.036 0.021 -7.503) 7.503 28.828 ( 1.611 0.930 -7.107) 7.346 29.745 ( -4.038 -2.331 13.685) 14.457 29.867 ( -5.775 -3.334 -13.819) 15.344 31.524 ( 1.185 0.684 2.873) 3.182 31.539 ( 1.447 0.835 3.926) 4.267 31.545 ( 0.067 0.039 -3.623) 3.624 31.584 ( 2.348 1.356 -3.469) 4.403 78.172 ( -6.513 -3.760 -1.723) 7.716 78.199 ( -2.030 -1.172 0.447) 2.387 78.489 ( 9.786 5.650 8.423) 14.094 78.628 ( 17.962 10.371 -6.524) 21.743 90.141 ( 0.511 0.295 14.666) 14.677 90.267 ( 0.070 0.040 -13.733) 13.733 =================== 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 3/34992 10.0 16.380 16.380 9.363 0.000 -0.000 0.000 3/34992 20.0 4.146 4.146 2.186 0.000 -0.000 0.000 3/34992 30.0 2.536 2.536 1.327 0.000 -0.000 0.000 3/34992 40.0 1.885 1.885 0.985 0.000 -0.000 0.000 3/34992 50.0 1.523 1.523 0.797 0.000 -0.000 0.000 3/34992 60.0 1.289 1.289 0.676 0.000 -0.000 0.000 3/34992 70.0 1.122 1.122 0.591 0.000 -0.000 0.000 3/34992 80.0 0.995 0.995 0.527 0.000 -0.000 0.000 3/34992 90.0 0.894 0.894 0.477 0.000 -0.000 0.000 3/34992 100.0 0.813 0.813 0.438 0.000 -0.000 0.000 3/34992 110.0 0.745 0.745 0.405 0.000 -0.000 0.000 3/34992 120.0 0.688 0.688 0.378 0.000 -0.000 0.000 3/34992 130.0 0.639 0.639 0.355 0.000 -0.000 0.000 3/34992 140.0 0.597 0.597 0.336 0.000 -0.000 0.000 3/34992 150.0 0.561 0.561 0.319 0.000 -0.000 0.000 3/34992 160.0 0.528 0.528 0.304 0.000 -0.000 0.000 3/34992 170.0 0.500 0.500 0.291 0.000 -0.000 0.000 3/34992 180.0 0.474 0.474 0.279 0.000 -0.000 0.000 3/34992 190.0 0.451 0.451 0.269 0.000 -0.000 0.000 3/34992 200.0 0.430 0.430 0.259 0.000 -0.000 0.000 3/34992 210.0 0.411 0.411 0.250 0.000 -0.000 0.000 3/34992 220.0 0.394 0.394 0.242 0.000 -0.000 0.000 3/34992 230.0 0.378 0.378 0.234 0.000 -0.000 0.000 3/34992 240.0 0.364 0.364 0.227 0.000 -0.000 0.000 3/34992 250.0 0.350 0.350 0.220 0.000 -0.000 0.000 3/34992 260.0 0.338 0.338 0.214 0.000 -0.000 0.000 3/34992 270.0 0.327 0.327 0.208 0.000 -0.000 0.000 3/34992 280.0 0.316 0.316 0.202 0.000 -0.000 0.000 3/34992 290.0 0.306 0.306 0.197 0.000 -0.000 0.000 3/34992 300.0 0.297 0.297 0.192 0.000 -0.000 0.000 3/34992 310.0 0.288 0.288 0.187 0.000 -0.000 0.000 3/34992 320.0 0.280 0.280 0.183 0.000 -0.000 0.000 3/34992 330.0 0.272 0.272 0.179 0.000 -0.000 0.000 3/34992 340.0 0.264 0.264 0.175 0.000 -0.000 0.000 3/34992 350.0 0.258 0.258 0.171 0.000 -0.000 0.000 3/34992 360.0 0.251 0.251 0.167 0.000 -0.000 0.000 3/34992 370.0 0.245 0.245 0.164 0.000 -0.000 0.000 3/34992 380.0 0.239 0.239 0.160 0.000 -0.000 0.000 3/34992 390.0 0.233 0.233 0.157 0.000 -0.000 0.000 3/34992 400.0 0.228 0.228 0.154 0.000 -0.000 0.000 3/34992 410.0 0.223 0.223 0.151 0.000 -0.000 0.000 3/34992 420.0 0.218 0.218 0.148 0.000 -0.000 0.000 3/34992 430.0 0.213 0.213 0.145 0.000 -0.000 0.000 3/34992 440.0 0.209 0.209 0.143 0.000 -0.000 0.000 3/34992 450.0 0.205 0.205 0.140 0.000 -0.000 0.000 3/34992 460.0 0.201 0.201 0.138 0.000 -0.000 0.000 3/34992 470.0 0.197 0.197 0.135 0.000 -0.000 0.000 3/34992 480.0 0.193 0.193 0.133 0.000 -0.000 0.000 3/34992 490.0 0.189 0.189 0.131 0.000 -0.000 0.000 3/34992 500.0 0.186 0.186 0.129 0.000 -0.000 0.000 3/34992 510.0 0.183 0.183 0.127 0.000 -0.000 0.000 3/34992 520.0 0.179 0.179 0.125 0.000 -0.000 0.000 3/34992 530.0 0.176 0.176 0.123 0.000 -0.000 0.000 3/34992 540.0 0.173 0.173 0.121 0.000 -0.000 0.000 3/34992 550.0 0.170 0.170 0.120 0.000 -0.000 0.000 3/34992 560.0 0.168 0.168 0.118 0.000 -0.000 0.000 3/34992 570.0 0.165 0.165 0.116 0.000 -0.000 0.000 3/34992 580.0 0.163 0.163 0.115 0.000 -0.000 0.000 3/34992 590.0 0.160 0.160 0.113 0.000 -0.000 0.000 3/34992 600.0 0.158 0.158 0.112 0.000 -0.000 0.000 3/34992 610.0 0.155 0.155 0.110 0.000 -0.000 0.000 3/34992 620.0 0.153 0.153 0.109 0.000 -0.000 0.000 3/34992 630.0 0.151 0.151 0.108 0.000 -0.000 0.000 3/34992 640.0 0.149 0.149 0.107 0.000 -0.000 0.000 3/34992 650.0 0.147 0.147 0.105 0.000 -0.000 0.000 3/34992 660.0 0.145 0.145 0.104 0.000 -0.000 0.000 3/34992 670.0 0.143 0.143 0.103 0.000 -0.000 0.000 3/34992 680.0 0.141 0.141 0.102 0.000 -0.000 0.000 3/34992 690.0 0.140 0.140 0.101 0.000 -0.000 0.000 3/34992 700.0 0.138 0.138 0.100 0.000 -0.000 0.000 3/34992 710.0 0.136 0.136 0.099 0.000 -0.000 0.000 3/34992 720.0 0.135 0.135 0.098 0.000 -0.000 0.000 3/34992 730.0 0.133 0.133 0.097 0.000 -0.000 0.000 3/34992 740.0 0.131 0.131 0.096 0.000 -0.000 0.000 3/34992 750.0 0.130 0.130 0.095 0.000 -0.000 0.000 3/34992 760.0 0.128 0.128 0.094 0.000 -0.000 0.000 3/34992 770.0 0.127 0.127 0.093 0.000 -0.000 0.000 3/34992 780.0 0.126 0.126 0.093 0.000 -0.000 0.000 3/34992 790.0 0.124 0.124 0.092 0.000 -0.000 0.000 3/34992 800.0 0.123 0.123 0.091 0.000 -0.000 0.000 3/34992 810.0 0.122 0.122 0.090 0.000 -0.000 0.000 3/34992 820.0 0.121 0.121 0.089 0.000 -0.000 0.000 3/34992 830.0 0.119 0.119 0.089 0.000 -0.000 0.000 3/34992 840.0 0.118 0.118 0.088 0.000 -0.000 0.000 3/34992 850.0 0.117 0.117 0.087 0.000 -0.000 0.000 3/34992 860.0 0.116 0.116 0.087 0.000 -0.000 0.000 3/34992 870.0 0.115 0.115 0.086 0.000 -0.000 0.000 3/34992 880.0 0.114 0.114 0.085 0.000 -0.000 0.000 3/34992 890.0 0.113 0.113 0.085 0.000 -0.000 0.000 3/34992 900.0 0.112 0.112 0.084 0.000 -0.000 0.000 3/34992 910.0 0.111 0.111 0.084 0.000 -0.000 0.000 3/34992 920.0 0.110 0.110 0.083 0.000 -0.000 0.000 3/34992 930.0 0.109 0.109 0.083 0.000 -0.000 0.000 3/34992 940.0 0.108 0.108 0.082 0.000 -0.000 0.000 3/34992 950.0 0.107 0.107 0.081 0.000 -0.000 0.000 3/34992 960.0 0.106 0.106 0.081 0.000 -0.000 0.000 3/34992 970.0 0.105 0.105 0.080 0.000 -0.000 0.000 3/34992 980.0 0.104 0.104 0.080 0.000 -0.000 0.000 3/34992 990.0 0.103 0.103 0.079 0.000 -0.000 0.000 3/34992 1000.0 0.103 0.103 0.079 0.000 -0.000 0.000 3/34992 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:00:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|