----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:18:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.793889316607196 0.000000000000000 0.000000000000000 b -2.896944658303598 5.017655334897092 0.000000000000000 c 0.000000000000000 0.000000000000000 7.118322490000000 Atomic positions (fractional): *1 O 0.82912462935547 0.17087537064453 0.67437599383125 15.999 2 O 0.82912462935547 0.65824925871093 0.67437599383125 15.999 3 O 0.34175074128907 0.17087537064453 0.67437599383125 15.999 4 O 0.65824925871093 0.82912462935547 0.32562400616875 15.999 5 O 0.17087537064453 0.34175074128907 0.32562400616875 15.999 6 O 0.17087537064453 0.82912462935547 0.32562400616875 15.999 *7 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 8 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 9 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 *10 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 *11 Nb 0.33333333333333 0.66666666666667 0.17739421833637 92.906 12 Nb 0.66666666666667 0.33333333333333 0.82260578166363 92.906 *13 Ba 0.66666666666667 0.33333333333333 0.33564605086661 137.327 14 Ba 0.33333333333333 0.66666666666667 0.66435394913339 137.327 *15 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.793889316607196 0.000000000000000 0.000000000000000 b -2.896944658303598 5.017655334897092 0.000000000000000 c 0.000000000000000 0.000000000000000 7.118322490000000 Atomic positions (fractional): *1 O 0.82912462935547 0.17087537064453 0.67437599383125 15.999 > 1 2 O 0.82912462935547 0.65824925871093 0.67437599383125 15.999 > 2 3 O 0.34175074128907 0.17087537064453 0.67437599383125 15.999 > 3 4 O 0.65824925871093 0.82912462935547 0.32562400616875 15.999 > 4 5 O 0.17087537064453 0.34175074128907 0.32562400616875 15.999 > 5 6 O 0.17087537064453 0.82912462935547 0.32562400616875 15.999 > 6 *7 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 8 9 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 9 *10 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 10 *11 Nb 0.33333333333333 0.66666666666667 0.17739421833637 92.906 > 11 12 Nb 0.66666666666667 0.33333333333333 0.82260578166363 92.906 > 12 *13 Ba 0.66666666666667 0.33333333333333 0.33564605086661 137.327 > 13 14 Ba 0.33333333333333 0.66666666666667 0.66435394913339 137.327 > 14 *15 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 15 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.587778633214391 0.000000000000000 0.000000000000000 b -5.793889316607196 10.035310669794184 0.000000000000000 c 0.000000000000000 0.000000000000000 14.236644979999999 Atomic positions (fractional): *1 O 0.41456231467773 0.08543768532227 0.33718799691563 15.999 > 1 2 O 0.91456231467773 0.08543768532227 0.33718799691563 15.999 > 1 3 O 0.41456231467773 0.58543768532227 0.33718799691563 15.999 > 1 4 O 0.91456231467773 0.58543768532227 0.33718799691563 15.999 > 1 5 O 0.41456231467773 0.08543768532227 0.83718799691563 15.999 > 1 6 O 0.91456231467773 0.08543768532227 0.83718799691563 15.999 > 1 7 O 0.41456231467773 0.58543768532227 0.83718799691563 15.999 > 1 8 O 0.91456231467773 0.58543768532227 0.83718799691563 15.999 > 1 9 O 0.41456231467773 0.32912462935546 0.33718799691563 15.999 > 2 10 O 0.91456231467773 0.32912462935546 0.33718799691563 15.999 > 2 11 O 0.41456231467773 0.82912462935547 0.33718799691563 15.999 > 2 12 O 0.91456231467773 0.82912462935547 0.33718799691563 15.999 > 2 13 O 0.41456231467773 0.32912462935546 0.83718799691563 15.999 > 2 14 O 0.91456231467773 0.32912462935546 0.83718799691563 15.999 > 2 15 O 0.41456231467773 0.82912462935547 0.83718799691563 15.999 > 2 16 O 0.91456231467773 0.82912462935547 0.83718799691563 15.999 > 2 17 O 0.17087537064454 0.08543768532227 0.33718799691563 15.999 > 3 18 O 0.67087537064453 0.08543768532227 0.33718799691563 15.999 > 3 19 O 0.17087537064454 0.58543768532227 0.33718799691563 15.999 > 3 20 O 0.67087537064453 0.58543768532227 0.33718799691563 15.999 > 3 21 O 0.17087537064454 0.08543768532227 0.83718799691563 15.999 > 3 22 O 0.67087537064453 0.08543768532227 0.83718799691563 15.999 > 3 23 O 0.17087537064454 0.58543768532227 0.83718799691563 15.999 > 3 24 O 0.67087537064453 0.58543768532227 0.83718799691563 15.999 > 3 25 O 0.32912462935546 0.41456231467773 0.16281200308437 15.999 > 4 26 O 0.82912462935547 0.41456231467773 0.16281200308437 15.999 > 4 27 O 0.32912462935546 0.91456231467773 0.16281200308437 15.999 > 4 28 O 0.82912462935547 0.91456231467773 0.16281200308437 15.999 > 4 29 O 0.32912462935546 0.41456231467773 0.66281200308437 15.999 > 4 30 O 0.82912462935547 0.41456231467773 0.66281200308437 15.999 > 4 31 O 0.32912462935546 0.91456231467773 0.66281200308437 15.999 > 4 32 O 0.82912462935547 0.91456231467773 0.66281200308437 15.999 > 4 33 O 0.08543768532227 0.17087537064454 0.16281200308437 15.999 > 5 34 O 0.58543768532227 0.17087537064454 0.16281200308437 15.999 > 5 35 O 0.08543768532227 0.67087537064453 0.16281200308437 15.999 > 5 36 O 0.58543768532227 0.67087537064453 0.16281200308437 15.999 > 5 37 O 0.08543768532227 0.17087537064454 0.66281200308437 15.999 > 5 38 O 0.58543768532227 0.17087537064454 0.66281200308437 15.999 > 5 39 O 0.08543768532227 0.67087537064453 0.66281200308437 15.999 > 5 40 O 0.58543768532227 0.67087537064453 0.66281200308437 15.999 > 5 41 O 0.08543768532227 0.41456231467773 0.16281200308437 15.999 > 6 42 O 0.58543768532227 0.41456231467773 0.16281200308437 15.999 > 6 43 O 0.08543768532227 0.91456231467773 0.16281200308437 15.999 > 6 44 O 0.58543768532227 0.91456231467773 0.16281200308437 15.999 > 6 45 O 0.08543768532227 0.41456231467773 0.66281200308437 15.999 > 6 46 O 0.58543768532227 0.41456231467773 0.66281200308437 15.999 > 6 47 O 0.08543768532227 0.91456231467773 0.66281200308437 15.999 > 6 48 O 0.58543768532227 0.91456231467773 0.66281200308437 15.999 > 6 *49 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 7 50 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 7 51 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 7 52 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 7 53 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 7 54 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 7 55 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 7 56 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 7 57 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 8 58 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 8 59 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 8 60 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 8 61 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 8 62 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 8 63 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 8 64 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 8 65 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 9 66 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 9 67 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 9 68 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 9 69 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 9 70 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 9 71 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 9 72 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 9 *73 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 10 74 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 10 75 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 10 76 Zn 0.50000000000000 0.50000000000000 0.25000000000000 65.380 > 10 77 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 10 78 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 10 79 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 10 80 Zn 0.50000000000000 0.50000000000000 0.75000000000000 65.380 > 10 *81 Nb 0.16666666666667 0.33333333333333 0.08869710916818 92.906 > 11 82 Nb 0.66666666666667 0.33333333333333 0.08869710916818 92.906 > 11 83 Nb 0.16666666666667 0.83333333333333 0.08869710916818 92.906 > 11 84 Nb 0.66666666666667 0.83333333333333 0.08869710916818 92.906 > 11 85 Nb 0.16666666666667 0.33333333333333 0.58869710916818 92.906 > 11 86 Nb 0.66666666666667 0.33333333333333 0.58869710916818 92.906 > 11 87 Nb 0.16666666666667 0.83333333333333 0.58869710916818 92.906 > 11 88 Nb 0.66666666666667 0.83333333333333 0.58869710916818 92.906 > 11 89 Nb 0.33333333333333 0.16666666666667 0.41130289083182 92.906 > 12 90 Nb 0.83333333333333 0.16666666666667 0.41130289083182 92.906 > 12 91 Nb 0.33333333333333 0.66666666666667 0.41130289083182 92.906 > 12 92 Nb 0.83333333333333 0.66666666666667 0.41130289083182 92.906 > 12 93 Nb 0.33333333333333 0.16666666666667 0.91130289083182 92.906 > 12 94 Nb 0.83333333333333 0.16666666666667 0.91130289083182 92.906 > 12 95 Nb 0.33333333333333 0.66666666666667 0.91130289083182 92.906 > 12 96 Nb 0.83333333333333 0.66666666666667 0.91130289083182 92.906 > 12 *97 Ba 0.33333333333333 0.16666666666667 0.16782302543331 137.327 > 13 98 Ba 0.83333333333333 0.16666666666667 0.16782302543331 137.327 > 13 99 Ba 0.33333333333333 0.66666666666667 0.16782302543331 137.327 > 13 100 Ba 0.83333333333333 0.66666666666667 0.16782302543331 137.327 > 13 101 Ba 0.33333333333333 0.16666666666667 0.66782302543331 137.327 > 13 102 Ba 0.83333333333333 0.16666666666667 0.66782302543331 137.327 > 13 103 Ba 0.33333333333333 0.66666666666667 0.66782302543331 137.327 > 13 104 Ba 0.83333333333333 0.66666666666667 0.66782302543331 137.327 > 13 105 Ba 0.16666666666667 0.33333333333333 0.33217697456669 137.327 > 14 106 Ba 0.66666666666667 0.33333333333333 0.33217697456669 137.327 > 14 107 Ba 0.16666666666667 0.83333333333333 0.33217697456669 137.327 > 14 108 Ba 0.66666666666667 0.83333333333333 0.33217697456669 137.327 > 14 109 Ba 0.16666666666667 0.33333333333333 0.83217697456669 137.327 > 14 110 Ba 0.66666666666667 0.33333333333333 0.83217697456669 137.327 > 14 111 Ba 0.16666666666667 0.83333333333333 0.83217697456669 137.327 > 14 112 Ba 0.66666666666667 0.83333333333333 0.83217697456669 137.327 > 14 *113 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 15 114 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 15 115 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 15 116 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 15 117 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 15 118 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 15 119 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 15 120 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 15 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3733005 -0.0000000 0.0000000 0.0000000 5.3733005 0.0000000 0.0000000 0.0000000 5.2064596 -------------------------- Born effective charges -------------------------- 1 O -3.0622997 0.6091521 0.7681520 0.6091521 -2.3589114 -0.4434928 0.8554413 -0.4938893 -2.6500321 2 O -2.0072173 0.0000000 -0.0000000 -0.0000000 -3.4139939 0.8869855 0.0000000 0.9877786 -2.6500321 3 O -3.0622997 -0.6091521 -0.7681520 -0.6091521 -2.3589114 -0.4434928 -0.8554413 -0.4938893 -2.6500321 4 O -3.0622997 -0.6091521 -0.7681520 -0.6091521 -2.3589114 -0.4434928 -0.8554413 -0.4938893 -2.6500321 5 O -2.0072173 0.0000000 -0.0000000 -0.0000000 -3.4139939 0.8869855 0.0000000 0.9877786 -2.6500321 6 O -3.0622997 0.6091521 0.7681520 0.6091521 -2.3589114 -0.4434928 0.8554413 -0.4938893 -2.6500321 7 O -1.9080237 0.0000000 -0.0000000 -0.0000000 -4.5146202 1.9360024 0.0000000 1.5422683 -2.9742971 8 O -3.8629711 -1.1286894 -1.6766273 -1.1286894 -2.5596728 -0.9680012 -1.3356435 -0.7711342 -2.9742971 9 O -3.8629711 1.1286894 1.6766273 1.1286894 -2.5596728 -0.9680012 1.3356435 -0.7711342 -2.9742971 10 Zn 3.1198087 -0.0000000 0.0000000 -0.0000000 3.1198087 -0.0000000 0.0000000 -0.0000000 3.2987230 11 Nb 7.2000301 -0.0000000 0.0000000 -0.0000000 7.2000301 -0.0000000 0.0000000 -0.0000000 6.5946634 12 Nb 7.2000301 -0.0000000 0.0000000 -0.0000000 7.2000301 -0.0000000 0.0000000 -0.0000000 6.5946634 13 Ba 2.6583038 -0.0000000 0.0000000 -0.0000000 2.6583038 -0.0000000 0.0000000 -0.0000000 3.1105847 14 Ba 2.6583038 -0.0000000 0.0000000 -0.0000000 2.6583038 -0.0000000 0.0000000 -0.0000000 3.1105847 15 Ba 3.0611227 -0.0000000 0.0000000 -0.0000000 3.0611227 -0.0000000 0.0000000 -0.0000000 2.1138651 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 8550/8550 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 808 Number of blocks in projector: 524 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: 361 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 153 Use standard eigh solver. Tree of FC basis block matrices: - (808, 790), data: False |-- (153, 147), data: True |-- (294, 290), data: True |-- (361, 353), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.011 Solver_block: 100 / 160 - Time: 0.743 Solver_block: 160 / 160 - Time: 0.493 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.258 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 8550/8550 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 808 Number of blocks in projector: 524 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: 361 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 153 Use standard eigh solver. Tree of FC basis block matrices: - (808, 790), data: False |-- (153, 147), data: True |-- (294, 290), data: True |-- (361, 353), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:18:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:18:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.793889316607196 0.000000000000000 0.000000000000000 b -2.896944658303598 5.017655334897092 0.000000000000000 c 0.000000000000000 0.000000000000000 7.118322490000000 Atomic positions (fractional): 1 O 0.82912462935547 0.17087537064453 0.67437599383125 15.999 2 O 0.82912462935547 0.65824925871093 0.67437599383125 15.999 3 O 0.34175074128907 0.17087537064453 0.67437599383125 15.999 4 O 0.65824925871093 0.82912462935547 0.32562400616875 15.999 5 O 0.17087537064453 0.34175074128907 0.32562400616875 15.999 6 O 0.17087537064453 0.82912462935547 0.32562400616875 15.999 7 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 8 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 9 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 10 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 11 Nb 0.33333333333333 0.66666666666667 0.17739421833637 92.906 12 Nb 0.66666666666667 0.33333333333333 0.82260578166363 92.906 13 Ba 0.66666666666667 0.33333333333333 0.33564605086661 137.327 14 Ba 0.33333333333333 0.66666666666667 0.66435394913339 137.327 15 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.587778633214391 0.000000000000000 0.000000000000000 b -5.793889316607196 10.035310669794184 0.000000000000000 c 0.000000000000000 0.000000000000000 14.236644979999999 Atomic positions (fractional): 1 O 0.41456231467773 0.08543768532227 0.33718799691563 15.999 > 1 2 O 0.91456231467773 0.08543768532227 0.33718799691563 15.999 > 1 3 O 0.41456231467773 0.58543768532227 0.33718799691563 15.999 > 1 4 O 0.91456231467773 0.58543768532227 0.33718799691563 15.999 > 1 5 O 0.41456231467773 0.08543768532227 0.83718799691563 15.999 > 1 6 O 0.91456231467773 0.08543768532227 0.83718799691563 15.999 > 1 7 O 0.41456231467773 0.58543768532227 0.83718799691563 15.999 > 1 8 O 0.91456231467773 0.58543768532227 0.83718799691563 15.999 > 1 9 O 0.41456231467773 0.32912462935546 0.33718799691563 15.999 > 9 10 O 0.91456231467773 0.32912462935546 0.33718799691563 15.999 > 9 11 O 0.41456231467773 0.82912462935547 0.33718799691563 15.999 > 9 12 O 0.91456231467773 0.82912462935547 0.33718799691563 15.999 > 9 13 O 0.41456231467773 0.32912462935546 0.83718799691563 15.999 > 9 14 O 0.91456231467773 0.32912462935546 0.83718799691563 15.999 > 9 15 O 0.41456231467773 0.82912462935547 0.83718799691563 15.999 > 9 16 O 0.91456231467773 0.82912462935547 0.83718799691563 15.999 > 9 17 O 0.17087537064454 0.08543768532227 0.33718799691563 15.999 > 17 18 O 0.67087537064453 0.08543768532227 0.33718799691563 15.999 > 17 19 O 0.17087537064454 0.58543768532227 0.33718799691563 15.999 > 17 20 O 0.67087537064453 0.58543768532227 0.33718799691563 15.999 > 17 21 O 0.17087537064454 0.08543768532227 0.83718799691563 15.999 > 17 22 O 0.67087537064453 0.08543768532227 0.83718799691563 15.999 > 17 23 O 0.17087537064454 0.58543768532227 0.83718799691563 15.999 > 17 24 O 0.67087537064453 0.58543768532227 0.83718799691563 15.999 > 17 25 O 0.32912462935546 0.41456231467773 0.16281200308437 15.999 > 25 26 O 0.82912462935547 0.41456231467773 0.16281200308437 15.999 > 25 27 O 0.32912462935546 0.91456231467773 0.16281200308437 15.999 > 25 28 O 0.82912462935547 0.91456231467773 0.16281200308437 15.999 > 25 29 O 0.32912462935546 0.41456231467773 0.66281200308437 15.999 > 25 30 O 0.82912462935547 0.41456231467773 0.66281200308437 15.999 > 25 31 O 0.32912462935546 0.91456231467773 0.66281200308437 15.999 > 25 32 O 0.82912462935547 0.91456231467773 0.66281200308437 15.999 > 25 33 O 0.08543768532227 0.17087537064454 0.16281200308437 15.999 > 33 34 O 0.58543768532227 0.17087537064454 0.16281200308437 15.999 > 33 35 O 0.08543768532227 0.67087537064453 0.16281200308437 15.999 > 33 36 O 0.58543768532227 0.67087537064453 0.16281200308437 15.999 > 33 37 O 0.08543768532227 0.17087537064454 0.66281200308437 15.999 > 33 38 O 0.58543768532227 0.17087537064454 0.66281200308437 15.999 > 33 39 O 0.08543768532227 0.67087537064453 0.66281200308437 15.999 > 33 40 O 0.58543768532227 0.67087537064453 0.66281200308437 15.999 > 33 41 O 0.08543768532227 0.41456231467773 0.16281200308437 15.999 > 41 42 O 0.58543768532227 0.41456231467773 0.16281200308437 15.999 > 41 43 O 0.08543768532227 0.91456231467773 0.16281200308437 15.999 > 41 44 O 0.58543768532227 0.91456231467773 0.16281200308437 15.999 > 41 45 O 0.08543768532227 0.41456231467773 0.66281200308437 15.999 > 41 46 O 0.58543768532227 0.41456231467773 0.66281200308437 15.999 > 41 47 O 0.08543768532227 0.91456231467773 0.66281200308437 15.999 > 41 48 O 0.58543768532227 0.91456231467773 0.66281200308437 15.999 > 41 49 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 49 50 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 49 51 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 49 52 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 49 53 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 49 54 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 49 55 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 49 56 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 49 57 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 57 58 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 57 59 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 57 60 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 57 61 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 57 62 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 57 63 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 57 64 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 57 65 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 65 66 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 65 67 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 65 68 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 65 69 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 65 70 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 65 71 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 65 72 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 65 73 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 73 74 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 73 75 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 73 76 Zn 0.50000000000000 0.50000000000000 0.25000000000000 65.380 > 73 77 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 73 78 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 73 79 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 73 80 Zn 0.50000000000000 0.50000000000000 0.75000000000000 65.380 > 73 81 Nb 0.16666666666667 0.33333333333333 0.08869710916818 92.906 > 81 82 Nb 0.66666666666667 0.33333333333333 0.08869710916818 92.906 > 81 83 Nb 0.16666666666667 0.83333333333333 0.08869710916818 92.906 > 81 84 Nb 0.66666666666667 0.83333333333333 0.08869710916818 92.906 > 81 85 Nb 0.16666666666667 0.33333333333333 0.58869710916818 92.906 > 81 86 Nb 0.66666666666667 0.33333333333333 0.58869710916818 92.906 > 81 87 Nb 0.16666666666667 0.83333333333333 0.58869710916818 92.906 > 81 88 Nb 0.66666666666667 0.83333333333333 0.58869710916818 92.906 > 81 89 Nb 0.33333333333333 0.16666666666667 0.41130289083182 92.906 > 89 90 Nb 0.83333333333333 0.16666666666667 0.41130289083182 92.906 > 89 91 Nb 0.33333333333333 0.66666666666667 0.41130289083182 92.906 > 89 92 Nb 0.83333333333333 0.66666666666667 0.41130289083182 92.906 > 89 93 Nb 0.33333333333333 0.16666666666667 0.91130289083182 92.906 > 89 94 Nb 0.83333333333333 0.16666666666667 0.91130289083182 92.906 > 89 95 Nb 0.33333333333333 0.66666666666667 0.91130289083182 92.906 > 89 96 Nb 0.83333333333333 0.66666666666667 0.91130289083182 92.906 > 89 97 Ba 0.33333333333333 0.16666666666667 0.16782302543331 137.327 > 97 98 Ba 0.83333333333333 0.16666666666667 0.16782302543331 137.327 > 97 99 Ba 0.33333333333333 0.66666666666667 0.16782302543331 137.327 > 97 100 Ba 0.83333333333333 0.66666666666667 0.16782302543331 137.327 > 97 101 Ba 0.33333333333333 0.16666666666667 0.66782302543331 137.327 > 97 102 Ba 0.83333333333333 0.16666666666667 0.66782302543331 137.327 > 97 103 Ba 0.33333333333333 0.66666666666667 0.66782302543331 137.327 > 97 104 Ba 0.83333333333333 0.66666666666667 0.66782302543331 137.327 > 97 105 Ba 0.16666666666667 0.33333333333333 0.33217697456669 137.327 > 105 106 Ba 0.66666666666667 0.33333333333333 0.33217697456669 137.327 > 105 107 Ba 0.16666666666667 0.83333333333333 0.33217697456669 137.327 > 105 108 Ba 0.66666666666667 0.83333333333333 0.33217697456669 137.327 > 105 109 Ba 0.16666666666667 0.33333333333333 0.83217697456669 137.327 > 105 110 Ba 0.66666666666667 0.33333333333333 0.83217697456669 137.327 > 105 111 Ba 0.16666666666667 0.83333333333333 0.83217697456669 137.327 > 105 112 Ba 0.66666666666667 0.83333333333333 0.83217697456669 137.327 > 105 113 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 113 114 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 113 115 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 113 116 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 113 117 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 113 118 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 113 119 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 113 120 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3733005 -0.0000000 0.0000000 0.0000000 5.3733005 0.0000000 0.0000000 0.0000000 5.2064596 -------------------------- Born effective charges -------------------------- 1 O -3.0622997 0.6091521 0.7681520 0.6091521 -2.3589114 -0.4434928 0.8554413 -0.4938893 -2.6500321 2 O -2.0072173 0.0000000 -0.0000000 -0.0000000 -3.4139939 0.8869855 0.0000000 0.9877786 -2.6500321 3 O -3.0622997 -0.6091521 -0.7681520 -0.6091521 -2.3589114 -0.4434928 -0.8554413 -0.4938893 -2.6500321 4 O -3.0622997 -0.6091521 -0.7681520 -0.6091521 -2.3589114 -0.4434928 -0.8554413 -0.4938893 -2.6500321 5 O -2.0072173 0.0000000 -0.0000000 -0.0000000 -3.4139939 0.8869855 0.0000000 0.9877786 -2.6500321 6 O -3.0622997 0.6091521 0.7681520 0.6091521 -2.3589114 -0.4434928 0.8554413 -0.4938893 -2.6500321 7 O -1.9080237 0.0000000 -0.0000000 -0.0000000 -4.5146202 1.9360024 0.0000000 1.5422683 -2.9742971 8 O -3.8629711 -1.1286894 -1.6766273 -1.1286894 -2.5596728 -0.9680012 -1.3356435 -0.7711342 -2.9742971 9 O -3.8629711 1.1286894 1.6766273 1.1286894 -2.5596728 -0.9680012 1.3356435 -0.7711342 -2.9742971 10 Zn 3.1198087 -0.0000000 0.0000000 -0.0000000 3.1198087 -0.0000000 0.0000000 -0.0000000 3.2987230 11 Nb 7.2000301 -0.0000000 0.0000000 -0.0000000 7.2000301 -0.0000000 0.0000000 -0.0000000 6.5946634 12 Nb 7.2000301 -0.0000000 0.0000000 -0.0000000 7.2000301 -0.0000000 0.0000000 -0.0000000 6.5946634 13 Ba 2.6583038 -0.0000000 0.0000000 -0.0000000 2.6583038 -0.0000000 0.0000000 -0.0000000 3.1105847 14 Ba 2.6583038 -0.0000000 0.0000000 -0.0000000 2.6583038 -0.0000000 0.0000000 -0.0000000 3.1105847 15 Ba 3.0611227 -0.0000000 0.0000000 -0.0000000 3.0611227 -0.0000000 0.0000000 -0.0000000 2.1138651 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, 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[ 81, 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, 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: -0.00000013 (yyz) -0.00000013 (yyz) -0.00000013 (yzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000007 (yz) -0.00000007 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:19:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:19:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.793889316607196 0.000000000000000 0.000000000000000 b -2.896944658303598 5.017655334897092 0.000000000000000 c 0.000000000000000 0.000000000000000 7.118322490000000 Atomic positions (fractional): 1 O 0.82912462935547 0.17087537064453 0.67437599383125 15.999 2 O 0.82912462935547 0.65824925871093 0.67437599383125 15.999 3 O 0.34175074128907 0.17087537064453 0.67437599383125 15.999 4 O 0.65824925871093 0.82912462935547 0.32562400616875 15.999 5 O 0.17087537064453 0.34175074128907 0.32562400616875 15.999 6 O 0.17087537064453 0.82912462935547 0.32562400616875 15.999 7 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 8 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 9 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 10 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 11 Nb 0.33333333333333 0.66666666666667 0.17739421833637 92.906 12 Nb 0.66666666666667 0.33333333333333 0.82260578166363 92.906 13 Ba 0.66666666666667 0.33333333333333 0.33564605086661 137.327 14 Ba 0.33333333333333 0.66666666666667 0.66435394913339 137.327 15 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.587778633214391 0.000000000000000 0.000000000000000 b -5.793889316607196 10.035310669794184 0.000000000000000 c 0.000000000000000 0.000000000000000 14.236644979999999 Atomic positions (fractional): 1 O 0.41456231467773 0.08543768532227 0.33718799691563 15.999 > 1 2 O 0.91456231467773 0.08543768532227 0.33718799691563 15.999 > 1 3 O 0.41456231467773 0.58543768532227 0.33718799691563 15.999 > 1 4 O 0.91456231467773 0.58543768532227 0.33718799691563 15.999 > 1 5 O 0.41456231467773 0.08543768532227 0.83718799691563 15.999 > 1 6 O 0.91456231467773 0.08543768532227 0.83718799691563 15.999 > 1 7 O 0.41456231467773 0.58543768532227 0.83718799691563 15.999 > 1 8 O 0.91456231467773 0.58543768532227 0.83718799691563 15.999 > 1 9 O 0.41456231467773 0.32912462935546 0.33718799691563 15.999 > 9 10 O 0.91456231467773 0.32912462935546 0.33718799691563 15.999 > 9 11 O 0.41456231467773 0.82912462935547 0.33718799691563 15.999 > 9 12 O 0.91456231467773 0.82912462935547 0.33718799691563 15.999 > 9 13 O 0.41456231467773 0.32912462935546 0.83718799691563 15.999 > 9 14 O 0.91456231467773 0.32912462935546 0.83718799691563 15.999 > 9 15 O 0.41456231467773 0.82912462935547 0.83718799691563 15.999 > 9 16 O 0.91456231467773 0.82912462935547 0.83718799691563 15.999 > 9 17 O 0.17087537064454 0.08543768532227 0.33718799691563 15.999 > 17 18 O 0.67087537064453 0.08543768532227 0.33718799691563 15.999 > 17 19 O 0.17087537064454 0.58543768532227 0.33718799691563 15.999 > 17 20 O 0.67087537064453 0.58543768532227 0.33718799691563 15.999 > 17 21 O 0.17087537064454 0.08543768532227 0.83718799691563 15.999 > 17 22 O 0.67087537064453 0.08543768532227 0.83718799691563 15.999 > 17 23 O 0.17087537064454 0.58543768532227 0.83718799691563 15.999 > 17 24 O 0.67087537064453 0.58543768532227 0.83718799691563 15.999 > 17 25 O 0.32912462935546 0.41456231467773 0.16281200308437 15.999 > 25 26 O 0.82912462935547 0.41456231467773 0.16281200308437 15.999 > 25 27 O 0.32912462935546 0.91456231467773 0.16281200308437 15.999 > 25 28 O 0.82912462935547 0.91456231467773 0.16281200308437 15.999 > 25 29 O 0.32912462935546 0.41456231467773 0.66281200308437 15.999 > 25 30 O 0.82912462935547 0.41456231467773 0.66281200308437 15.999 > 25 31 O 0.32912462935546 0.91456231467773 0.66281200308437 15.999 > 25 32 O 0.82912462935547 0.91456231467773 0.66281200308437 15.999 > 25 33 O 0.08543768532227 0.17087537064454 0.16281200308437 15.999 > 33 34 O 0.58543768532227 0.17087537064454 0.16281200308437 15.999 > 33 35 O 0.08543768532227 0.67087537064453 0.16281200308437 15.999 > 33 36 O 0.58543768532227 0.67087537064453 0.16281200308437 15.999 > 33 37 O 0.08543768532227 0.17087537064454 0.66281200308437 15.999 > 33 38 O 0.58543768532227 0.17087537064454 0.66281200308437 15.999 > 33 39 O 0.08543768532227 0.67087537064453 0.66281200308437 15.999 > 33 40 O 0.58543768532227 0.67087537064453 0.66281200308437 15.999 > 33 41 O 0.08543768532227 0.41456231467773 0.16281200308437 15.999 > 41 42 O 0.58543768532227 0.41456231467773 0.16281200308437 15.999 > 41 43 O 0.08543768532227 0.91456231467773 0.16281200308437 15.999 > 41 44 O 0.58543768532227 0.91456231467773 0.16281200308437 15.999 > 41 45 O 0.08543768532227 0.41456231467773 0.66281200308437 15.999 > 41 46 O 0.58543768532227 0.41456231467773 0.66281200308437 15.999 > 41 47 O 0.08543768532227 0.91456231467773 0.66281200308437 15.999 > 41 48 O 0.58543768532227 0.91456231467773 0.66281200308437 15.999 > 41 49 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 49 50 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 49 51 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 49 52 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 49 53 O 0.25000000000000 0.00000000000000 0.50000000000000 15.999 > 49 54 O 0.75000000000000 0.00000000000000 0.50000000000000 15.999 > 49 55 O 0.25000000000000 0.50000000000000 0.50000000000000 15.999 > 49 56 O 0.75000000000000 0.50000000000000 0.50000000000000 15.999 > 49 57 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 57 58 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 57 59 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 57 60 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 57 61 O 0.00000000000000 0.25000000000000 0.50000000000000 15.999 > 57 62 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 57 63 O 0.00000000000000 0.75000000000000 0.50000000000000 15.999 > 57 64 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 57 65 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 65 66 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 65 67 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 65 68 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 65 69 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 65 70 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 65 71 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 65 72 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 65 73 Zn 0.00000000000000 0.00000000000000 0.25000000000000 65.380 > 73 74 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 73 75 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 73 76 Zn 0.50000000000000 0.50000000000000 0.25000000000000 65.380 > 73 77 Zn 0.00000000000000 0.00000000000000 0.75000000000000 65.380 > 73 78 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 73 79 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 73 80 Zn 0.50000000000000 0.50000000000000 0.75000000000000 65.380 > 73 81 Nb 0.16666666666667 0.33333333333333 0.08869710916818 92.906 > 81 82 Nb 0.66666666666667 0.33333333333333 0.08869710916818 92.906 > 81 83 Nb 0.16666666666667 0.83333333333333 0.08869710916818 92.906 > 81 84 Nb 0.66666666666667 0.83333333333333 0.08869710916818 92.906 > 81 85 Nb 0.16666666666667 0.33333333333333 0.58869710916818 92.906 > 81 86 Nb 0.66666666666667 0.33333333333333 0.58869710916818 92.906 > 81 87 Nb 0.16666666666667 0.83333333333333 0.58869710916818 92.906 > 81 88 Nb 0.66666666666667 0.83333333333333 0.58869710916818 92.906 > 81 89 Nb 0.33333333333333 0.16666666666667 0.41130289083182 92.906 > 89 90 Nb 0.83333333333333 0.16666666666667 0.41130289083182 92.906 > 89 91 Nb 0.33333333333333 0.66666666666667 0.41130289083182 92.906 > 89 92 Nb 0.83333333333333 0.66666666666667 0.41130289083182 92.906 > 89 93 Nb 0.33333333333333 0.16666666666667 0.91130289083182 92.906 > 89 94 Nb 0.83333333333333 0.16666666666667 0.91130289083182 92.906 > 89 95 Nb 0.33333333333333 0.66666666666667 0.91130289083182 92.906 > 89 96 Nb 0.83333333333333 0.66666666666667 0.91130289083182 92.906 > 89 97 Ba 0.33333333333333 0.16666666666667 0.16782302543331 137.327 > 97 98 Ba 0.83333333333333 0.16666666666667 0.16782302543331 137.327 > 97 99 Ba 0.33333333333333 0.66666666666667 0.16782302543331 137.327 > 97 100 Ba 0.83333333333333 0.66666666666667 0.16782302543331 137.327 > 97 101 Ba 0.33333333333333 0.16666666666667 0.66782302543331 137.327 > 97 102 Ba 0.83333333333333 0.16666666666667 0.66782302543331 137.327 > 97 103 Ba 0.33333333333333 0.66666666666667 0.66782302543331 137.327 > 97 104 Ba 0.83333333333333 0.66666666666667 0.66782302543331 137.327 > 97 105 Ba 0.16666666666667 0.33333333333333 0.33217697456669 137.327 > 105 106 Ba 0.66666666666667 0.33333333333333 0.33217697456669 137.327 > 105 107 Ba 0.16666666666667 0.83333333333333 0.33217697456669 137.327 > 105 108 Ba 0.66666666666667 0.83333333333333 0.33217697456669 137.327 > 105 109 Ba 0.16666666666667 0.33333333333333 0.83217697456669 137.327 > 105 110 Ba 0.66666666666667 0.33333333333333 0.83217697456669 137.327 > 105 111 Ba 0.16666666666667 0.83333333333333 0.83217697456669 137.327 > 105 112 Ba 0.66666666666667 0.83333333333333 0.83217697456669 137.327 > 105 113 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 113 114 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 113 115 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 113 116 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 113 117 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 113 118 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 113 119 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 113 120 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3733005 -0.0000000 0.0000000 0.0000000 5.3733005 0.0000000 0.0000000 0.0000000 5.2064596 -------------------------- Born effective charges -------------------------- 1 O -3.0622997 0.6091521 0.7681520 0.6091521 -2.3589114 -0.4434928 0.8554413 -0.4938893 -2.6500321 2 O -2.0072173 0.0000000 -0.0000000 -0.0000000 -3.4139939 0.8869855 0.0000000 0.9877786 -2.6500321 3 O -3.0622997 -0.6091521 -0.7681520 -0.6091521 -2.3589114 -0.4434928 -0.8554413 -0.4938893 -2.6500321 4 O -3.0622997 -0.6091521 -0.7681520 -0.6091521 -2.3589114 -0.4434928 -0.8554413 -0.4938893 -2.6500321 5 O -2.0072173 0.0000000 -0.0000000 -0.0000000 -3.4139939 0.8869855 0.0000000 0.9877786 -2.6500321 6 O -3.0622997 0.6091521 0.7681520 0.6091521 -2.3589114 -0.4434928 0.8554413 -0.4938893 -2.6500321 7 O -1.9080237 0.0000000 -0.0000000 -0.0000000 -4.5146202 1.9360024 0.0000000 1.5422683 -2.9742971 8 O -3.8629711 -1.1286894 -1.6766273 -1.1286894 -2.5596728 -0.9680012 -1.3356435 -0.7711342 -2.9742971 9 O -3.8629711 1.1286894 1.6766273 1.1286894 -2.5596728 -0.9680012 1.3356435 -0.7711342 -2.9742971 10 Zn 3.1198087 -0.0000000 0.0000000 -0.0000000 3.1198087 -0.0000000 0.0000000 -0.0000000 3.2987230 11 Nb 7.2000301 -0.0000000 0.0000000 -0.0000000 7.2000301 -0.0000000 0.0000000 -0.0000000 6.5946634 12 Nb 7.2000301 -0.0000000 0.0000000 -0.0000000 7.2000301 -0.0000000 0.0000000 -0.0000000 6.5946634 13 Ba 2.6583038 -0.0000000 0.0000000 -0.0000000 2.6583038 -0.0000000 0.0000000 -0.0000000 3.1105847 14 Ba 2.6583038 -0.0000000 0.0000000 -0.0000000 2.6583038 -0.0000000 0.0000000 -0.0000000 3.1105847 15 Ba 3.0611227 -0.0000000 0.0000000 -0.0000000 3.0611227 -0.0000000 0.0000000 -0.0000000 2.1138651 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000013 (yyz) -0.00000013 (yyz) -0.00000013 (yzy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.70, Number of G-points: 291, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/80) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.764 ( 0.000 0.000 0.000) 0.000 2.874 ( 0.000 0.000 0.000) 0.000 2.874 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 4.178 ( 0.000 0.000 0.000) 0.000 4.194 ( 0.000 0.000 0.000) 0.000 4.194 ( 0.000 0.000 0.000) 0.000 4.474 ( 0.000 0.000 0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.919 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 6.283 ( 0.000 0.000 0.000) 0.000 6.283 ( 0.000 0.000 0.000) 0.000 6.843 ( 0.000 0.000 0.000) 0.000 7.142 ( 0.000 0.000 0.000) 0.000 7.142 ( 0.000 0.000 0.000) 0.000 7.911 ( 0.000 0.000 0.000) 0.000 8.294 ( 0.000 0.000 0.000) 0.000 8.294 ( 0.000 0.000 0.000) 0.000 8.483 ( 0.000 0.000 0.000) 0.000 10.640 ( 0.000 0.000 0.000) 0.000 10.640 ( 0.000 0.000 0.000) 0.000 11.390 ( 0.000 0.000 0.000) 0.000 11.390 ( 0.000 0.000 0.000) 0.000 12.045 ( 0.000 0.000 0.000) 0.000 12.128 ( 0.000 0.000 0.000) 0.000 14.692 ( 0.000 0.000 0.000) 0.000 14.692 ( 0.000 0.000 0.000) 0.000 16.180 ( 0.000 0.000 0.000) 0.000 16.180 ( 0.000 0.000 0.000) 0.000 16.532 ( 0.000 0.000 0.000) 0.000 18.073 ( 0.000 0.000 0.000) 0.000 18.073 ( 0.000 0.000 0.000) 0.000 23.214 ( 0.000 0.000 0.000) 0.000 23.357 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/80) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 27.509 15.882 4.961) 32.149 0.649 ( 27.133 15.665 7.485) 32.212 1.251 ( 52.385 30.244 -6.411) 60.827 2.717 ( -3.338 -1.927 0.984) 3.978 2.854 ( -1.622 -0.936 -3.957) 4.378 2.886 ( 0.096 0.056 2.256) 2.259 2.930 ( -1.129 -0.652 0.283) 1.335 3.147 ( -1.294 -0.747 -2.542) 2.949 3.152 ( -0.430 -0.249 3.017) 3.058 3.876 ( 2.445 1.412 -0.283) 2.838 3.904 ( 2.775 1.602 -2.313) 3.952 4.056 ( 2.900 1.675 7.053) 7.808 4.182 ( -1.302 -0.751 14.936) 15.012 4.290 ( 8.980 5.185 -9.737) 14.224 4.458 ( 0.166 0.096 -6.265) 6.268 4.729 ( 11.282 6.514 -10.459) 16.706 4.797 ( 11.105 6.412 4.106) 13.464 4.830 ( 10.708 6.182 6.565) 13.999 4.980 ( 5.885 3.398 -4.323) 8.054 5.202 ( 17.795 10.274 -4.815) 21.104 5.891 ( -7.542 -4.354 -3.410) 9.353 6.271 ( -1.077 -0.622 5.672) 5.806 6.913 ( 8.460 4.885 -4.619) 10.806 6.970 ( 9.930 5.733 1.036) 11.512 7.094 ( -2.852 -1.647 4.898) 5.902 7.910 ( -0.097 -0.056 0.397) 0.413 8.002 ( -14.511 -8.378 12.441) 20.870 8.390 ( 7.991 4.614 -6.185) 11.108 8.772 ( 14.619 8.440 -8.576) 18.934 10.571 ( -5.879 -3.394 3.940) 7.850 10.602 ( -3.261 -1.883 -3.149) 4.909 11.353 ( -3.209 -1.853 -0.986) 3.835 11.359 ( -2.757 -1.592 1.321) 3.447 11.981 ( 3.495 2.018 -3.163) 5.127 12.072 ( 2.337 1.349 -0.196) 2.706 12.170 ( 3.608 2.083 1.210) 4.339 14.628 ( -5.504 -3.178 5.872) 8.653 15.829 ( -18.371 -10.607 38.300) 43.782 16.018 ( -7.902 -4.562 -32.937) 34.178 16.209 ( 2.554 1.475 -3.867) 4.864 16.905 ( 21.739 12.551 -6.575) 25.948 18.081 ( 0.560 0.323 -1.021) 1.209 21.325 ( 4.897 2.828 3.133) 6.465 23.177 ( -3.265 -1.885 0.526) 3.807 23.312 ( -3.800 -2.194 -0.248) 4.395 ======================= Grid point 2 (3/80) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 23.601 13.626 6.230) 27.955 1.250 ( 24.554 14.176 4.922) 28.776 2.339 ( 39.255 22.664 -4.414) 45.542 2.633 ( -3.635 -2.098 1.923) 4.616 2.806 ( -2.339 -1.351 -5.524) 6.149 2.857 ( -2.070 -1.195 -1.151) 2.653 2.909 ( -0.995 -0.574 1.707) 2.057 3.105 ( -1.620 -0.936 -2.010) 2.746 3.125 ( -2.068 -1.194 3.584) 4.307 3.923 ( 1.052 0.607 2.865) 3.111 3.975 ( 3.898 2.250 -4.229) 6.176 4.136 ( -1.383 -0.799 18.177) 18.247 4.182 ( 8.406 4.853 10.764) 14.494 4.468 ( 3.767 2.175 0.011) 4.350 4.635 ( 15.939 9.203 -25.293) 31.281 4.910 ( -3.868 -2.233 -4.016) 6.006 5.073 ( 14.166 8.179 -22.883) 28.128 5.126 ( 15.785 9.113 -3.275) 18.519 5.268 ( 15.450 8.920 -2.047) 17.958 5.690 ( 23.232 13.413 3.458) 27.048 5.755 ( 1.116 0.645 10.922) 10.998 6.240 ( -1.122 -0.648 9.837) 9.922 6.952 ( -5.760 -3.326 11.445) 13.238 7.163 ( 10.848 6.263 -3.389) 12.976 7.353 ( 18.851 10.884 -2.549) 21.916 7.734 ( -7.057 -4.074 9.928) 12.844 7.918 ( 1.422 0.821 -1.776) 2.418 8.646 ( 14.159 8.175 -8.422) 18.391 9.078 ( 11.732 6.774 -7.043) 15.268 10.376 ( -10.848 -6.263 5.867) 13.833 10.494 ( -5.995 -3.461 -5.372) 8.763 11.236 ( -6.944 -4.009 -0.549) 8.037 11.259 ( -6.080 -3.510 2.260) 7.375 12.082 ( 4.731 2.732 -4.196) 6.888 12.146 ( 3.841 2.218 -3.196) 5.467 12.295 ( 7.192 4.152 3.955) 9.198 14.451 ( -9.479 -5.473 9.169) 14.278 15.430 ( -15.733 -9.083 27.162) 32.677 15.772 ( -13.004 -7.508 -18.479) 23.811 16.298 ( 5.109 2.950 -6.333) 8.655 17.415 ( 22.075 12.745 -9.479) 27.196 18.090 ( 0.045 0.026 -1.160) 1.161 21.480 ( 8.218 4.745 3.268) 10.036 23.066 ( -6.280 -3.626 3.941) 8.253 23.190 ( -6.503 -3.754 -2.376) 7.876 ======================= Grid point 3 (4/80) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 19.666 11.354 4.421) 23.135 1.760 ( 19.485 11.250 4.018) 22.856 2.559 ( -2.577 -1.488 1.071) 3.163 2.754 ( -2.066 -1.193 -5.006) 5.545 2.777 ( -0.363 -0.209 2.030) 2.073 2.822 ( -1.709 -0.987 0.120) 1.977 2.891 ( -1.396 -0.806 -2.470) 2.950 3.050 ( -4.512 -2.605 2.426) 5.747 3.193 ( 8.089 4.670 0.419) 9.349 3.914 ( -1.378 -0.796 11.455) 11.565 4.153 ( 2.669 1.541 2.249) 3.815 4.189 ( 16.677 9.628 -8.994) 21.253 4.373 ( 0.773 0.447 0.797) 1.197 4.510 ( -0.188 -0.109 2.471) 2.481 4.698 ( -3.631 -2.096 -6.341) 7.602 5.051 ( 18.919 10.923 -23.725) 32.251 5.320 ( 5.465 3.155 -19.466) 20.463 5.470 ( 13.401 7.737 -6.038) 16.611 5.548 ( 10.193 5.885 -1.541) 11.870 6.040 ( 18.275 10.551 20.175) 29.195 6.088 ( 3.960 2.286 7.133) 8.473 6.340 ( 14.852 8.575 11.216) 20.492 6.832 ( -3.415 -1.972 13.398) 13.966 7.273 ( -0.463 -0.268 14.068) 14.078 7.689 ( -0.641 -0.370 -9.304) 9.333 7.782 ( 16.567 9.565 -4.016) 19.547 8.087 ( 15.674 9.049 -5.797) 19.004 9.045 ( 20.578 11.881 -7.301) 24.858 9.311 ( 8.490 4.902 -3.814) 10.519 10.082 ( -14.467 -8.352 5.581) 17.612 10.337 ( -7.218 -4.167 -5.655) 10.072 11.043 ( -9.417 -5.437 0.284) 10.878 11.071 ( -10.363 -5.983 2.602) 12.246 12.179 ( 3.495 2.018 -2.242) 4.617 12.238 ( 3.820 2.205 -4.369) 6.208 12.480 ( 8.208 4.739 3.303) 10.037 14.217 ( -10.119 -5.842 8.851) 14.658 15.123 ( -10.657 -6.153 25.762) 28.550 15.451 ( -14.082 -8.130 -16.973) 23.505 16.435 ( 6.376 3.681 -6.542) 9.849 17.900 ( 19.465 11.238 -7.956) 23.843 18.077 ( -1.217 -0.702 -0.490) 1.488 21.685 ( 9.235 5.332 0.100) 10.664 22.892 ( -8.635 -4.985 9.316) 13.645 23.031 ( -6.861 -3.961 -5.501) 9.644 ======================= Grid point 4 (5/80) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( 14.129 8.158 2.498) 16.506 2.140 ( 13.500 7.794 2.010) 15.718 2.502 ( -3.024 -1.746 0.164) 3.496 2.716 ( -1.186 -0.685 -3.052) 3.345 2.740 ( -1.918 -1.107 0.554) 2.283 2.753 ( -2.602 -1.502 0.797) 3.108 2.822 ( -3.478 -2.008 -1.093) 4.162 2.923 ( -6.162 -3.557 0.885) 7.170 3.248 ( -1.659 -0.958 2.323) 3.011 3.883 ( -1.030 -0.595 8.688) 8.769 4.112 ( -12.853 -7.421 -10.063) 17.931 4.239 ( 4.460 2.575 -6.375) 8.195 4.461 ( -3.746 -2.163 7.138) 8.347 4.636 ( 18.816 10.863 -7.308) 22.923 4.961 ( 14.976 8.647 2.580) 17.485 5.343 ( -1.703 -0.983 -7.497) 7.751 5.464 ( 16.185 9.345 -20.991) 28.106 5.708 ( 2.474 1.428 0.279) 2.870 5.719 ( 7.770 4.486 -4.121) 9.873 6.045 ( -5.022 -2.899 10.836) 12.290 6.397 ( 10.933 6.312 10.535) 16.443 6.554 ( 0.329 0.190 8.096) 8.105 6.927 ( 10.983 6.341 9.172) 15.651 7.279 ( 2.186 1.262 17.153) 17.337 7.628 ( -3.906 -2.255 -13.355) 14.096 8.062 ( 7.577 4.374 -3.822) 9.547 8.557 ( 22.322 12.887 -10.377) 27.785 9.442 ( 0.404 0.233 6.432) 6.449 9.563 ( 22.790 13.158 -5.369) 26.858 9.746 ( -12.051 -6.958 -0.834) 13.941 10.184 ( -5.475 -3.161 -2.911) 6.960 10.782 ( -14.267 -8.237 2.279) 16.631 10.830 ( -8.146 -4.703 0.724) 9.434 12.241 ( 1.862 1.075 -0.656) 2.248 12.308 ( 2.129 1.229 -2.995) 3.874 12.642 ( 5.281 3.049 1.596) 6.304 14.017 ( -6.578 -3.798 5.369) 9.301 14.953 ( -3.890 -2.246 23.616) 24.039 15.159 ( -10.502 -6.063 -17.980) 21.687 16.569 ( 4.742 2.738 -4.267) 6.942 18.041 ( -1.587 -0.916 0.118) 1.836 18.275 ( 12.214 7.051 -4.173) 14.707 21.885 ( 7.492 4.326 -3.151) 9.207 22.692 ( -7.925 -4.576 9.463) 13.164 22.895 ( -4.565 -2.636 -4.405) 6.869 ======================= Grid point 5 (6/80) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( 0.000 0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.392 ( -0.000 -0.000 0.000) 0.000 2.700 ( 0.000 0.000 0.000) 0.000 2.701 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 -0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 -0.000) 0.000 3.215 ( 0.000 0.000 -0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 3.954 ( 0.000 0.000 0.000) 0.000 4.335 ( 0.000 0.000 -0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.979 ( -0.000 -0.000 0.000) 0.000 5.012 ( 0.000 0.000 -0.000) 0.000 5.379 ( 0.000 0.000 0.000) 0.000 5.696 ( 0.000 0.000 -0.000) 0.000 5.715 ( -0.000 -0.000 0.000) 0.000 5.812 ( 0.000 0.000 0.000) 0.000 5.925 ( 0.000 0.000 -0.000) 0.000 6.521 ( 0.000 0.000 0.000) 0.000 6.537 ( 0.000 0.000 0.000) 0.000 7.083 ( 0.000 0.000 -0.000) 0.000 7.331 ( 0.000 0.000 0.000) 0.000 7.563 ( 0.000 0.000 -0.000) 0.000 8.145 ( 0.000 0.000 -0.000) 0.000 8.942 ( 0.000 0.000 -0.000) 0.000 9.281 ( 0.000 0.000 0.000) 0.000 9.659 ( 0.000 0.000 0.000) 0.000 9.920 ( 0.000 0.000 -0.000) 0.000 10.109 ( 0.000 0.000 0.000) 0.000 10.539 ( 0.000 0.000 0.000) 0.000 10.724 ( 0.000 0.000 0.000) 0.000 12.262 ( 0.000 0.000 -0.000) 0.000 12.333 ( 0.000 0.000 0.000) 0.000 12.705 ( 0.000 0.000 0.000) 0.000 13.938 ( 0.000 0.000 -0.000) 0.000 14.928 ( 0.000 0.000 0.000) 0.000 15.015 ( 0.000 0.000 -0.000) 0.000 16.628 ( 0.000 0.000 0.000) 0.000 18.020 ( 0.000 0.000 -0.000) 0.000 18.422 ( 0.000 0.000 0.000) 0.000 21.985 ( 0.000 0.000 0.000) 0.000 22.585 ( 0.000 0.000 -0.000) 0.000 22.839 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/80) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 13.592 23.543 0.000) 27.185 1.187 ( 15.595 27.011 0.000) 31.190 2.067 ( 25.523 44.208 0.000) 51.047 2.655 ( -2.231 -3.864 0.000) 4.462 2.814 ( -1.492 -2.584 0.000) 2.983 2.889 ( -0.271 -0.469 0.000) 0.541 2.904 ( -0.894 -1.548 0.000) 1.788 3.119 ( -1.147 -1.986 0.000) 2.293 3.133 ( -1.068 -1.850 0.000) 2.137 3.890 ( 0.774 1.341 0.000) 1.549 4.040 ( 5.225 9.050 0.000) 10.450 4.097 ( 2.216 3.838 0.000) 4.432 4.277 ( 1.834 3.176 0.000) 3.667 4.335 ( 3.025 5.239 0.000) 6.050 4.526 ( 4.174 7.230 0.000) 8.349 4.850 ( 2.826 4.895 0.000) 5.652 5.007 ( 1.789 3.099 0.000) 3.578 5.052 ( 12.317 21.333 0.000) 24.633 5.210 ( 12.328 21.353 0.000) 24.656 5.549 ( 12.555 21.747 0.000) 25.111 5.735 ( -5.122 -8.871 0.000) 10.244 6.295 ( 1.753 3.036 0.000) 3.506 6.955 ( -5.300 -9.181 0.000) 10.601 7.009 ( 5.148 8.917 0.000) 10.297 7.296 ( 11.813 20.462 0.000) 23.627 7.902 ( -2.722 -4.714 0.000) 5.443 7.912 ( 0.315 0.546 0.000) 0.630 8.439 ( 3.760 6.513 0.000) 7.521 9.036 ( 8.101 14.032 0.000) 16.203 10.444 ( -5.538 -9.592 0.000) 11.076 10.526 ( -3.044 -5.272 0.000) 6.088 11.278 ( -3.433 -5.947 0.000) 6.867 11.289 ( -3.133 -5.426 0.000) 6.266 12.058 ( 3.078 5.331 0.000) 6.156 12.128 ( 2.353 4.076 0.000) 4.707 12.244 ( 3.073 5.322 0.000) 6.146 14.501 ( -5.209 -9.023 0.000) 10.419 15.605 ( -8.053 -13.948 0.000) 16.106 15.818 ( -6.358 -11.013 0.000) 12.716 16.231 ( 0.799 1.383 0.000) 1.597 17.269 ( 12.197 21.126 0.000) 24.394 18.092 ( 0.329 0.570 0.000) 0.658 21.437 ( 4.652 8.058 0.000) 9.304 23.104 ( -3.069 -5.315 0.000) 6.137 23.228 ( -3.544 -6.139 0.000) 7.089 ======================= Grid point 13 (8/80) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 18.161 15.623 2.537) 24.090 1.683 ( 13.494 21.547 2.659) 25.562 2.580 ( -2.217 -2.747 0.841) 3.628 2.734 ( 7.065 7.286 0.314) 10.154 2.779 ( 2.027 2.707 -1.741) 3.804 2.850 ( -2.752 -0.334 -2.839) 3.968 2.884 ( 0.136 -1.814 0.151) 1.825 3.074 ( -2.421 -3.827 1.590) 4.799 3.132 ( 5.054 6.441 -0.263) 8.191 3.935 ( 3.677 0.876 -1.759) 4.169 4.136 ( -5.511 12.358 7.271) 15.361 4.259 ( -2.094 11.774 6.167) 13.455 4.307 ( 9.934 8.390 7.794) 15.160 4.608 ( 11.278 -0.846 -15.577) 19.250 4.634 ( 6.965 5.593 -3.747) 9.687 4.819 ( -9.286 -6.404 -9.789) 14.936 5.132 ( 14.730 -1.580 -2.468) 15.019 5.458 ( 10.022 15.895 -7.026) 20.062 5.556 ( 0.438 19.166 -14.807) 24.223 5.791 ( 18.029 7.057 19.526) 27.497 6.006 ( 15.692 16.356 4.226) 23.057 6.394 ( -0.528 15.592 6.171) 16.777 6.778 ( -2.311 -10.391 6.545) 12.496 7.253 ( 11.744 5.421 -0.192) 12.936 7.679 ( 7.531 15.146 1.621) 16.993 7.808 ( -8.773 7.832 1.097) 11.811 7.994 ( 7.711 9.646 -1.638) 12.458 8.690 ( 20.572 0.159 -7.152) 21.780 9.288 ( 6.338 11.492 -2.289) 13.322 10.197 ( -10.325 -11.748 3.188) 15.962 10.399 ( -5.156 -5.619 -3.150) 8.251 11.117 ( -6.846 -7.905 -0.066) 10.457 11.140 ( -6.368 -8.458 1.464) 10.688 12.168 ( 3.055 5.172 -1.736) 6.253 12.215 ( 2.140 4.618 -2.813) 5.815 12.386 ( 7.214 4.924 2.684) 9.138 14.295 ( -7.340 -9.103 4.921) 12.687 15.307 ( -13.822 -5.203 17.951) 23.245 15.572 ( -9.755 -11.030 -11.689) 18.800 16.309 ( 7.472 -0.265 -5.118) 9.061 17.682 ( 15.037 11.576 -4.168) 19.429 18.104 ( 0.238 2.260 -0.766) 2.399 21.628 ( 6.693 9.700 0.764) 11.810 22.968 ( -6.033 -5.939 4.601) 9.635 23.080 ( -5.325 -7.122 -2.989) 9.381 ======================= Grid point 14 (9/80) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 16.562 10.264 2.446) 19.638 2.075 ( 10.540 15.084 2.148) 18.527 2.529 ( -1.675 -1.121 0.222) 2.028 2.732 ( -0.857 -0.335 -1.385) 1.663 2.766 ( -3.113 -2.175 1.003) 3.927 2.795 ( -3.369 -0.999 -1.526) 3.831 2.840 ( -2.137 -3.869 -1.347) 4.620 2.974 ( -4.130 -4.485 1.640) 6.314 3.279 ( -0.425 3.322 2.449) 4.150 4.014 ( -2.181 7.838 2.927) 8.647 4.143 ( 2.656 1.097 2.739) 3.970 4.281 ( -14.808 -7.625 -11.740) 20.378 4.501 ( 9.556 12.990 -5.224) 16.951 4.568 ( -6.934 5.044 7.847) 11.623 4.806 ( 12.065 11.133 4.170) 16.938 5.004 ( 23.755 -7.149 -18.044) 30.676 5.356 ( 10.430 2.306 -0.618) 10.700 5.688 ( 5.528 8.716 -1.179) 10.388 5.779 ( 0.073 18.321 -18.639) 26.136 6.179 ( 9.211 7.728 9.988) 15.631 6.246 ( 3.218 2.808 12.523) 13.231 6.592 ( 0.067 15.590 6.731) 16.981 6.777 ( 10.857 4.337 8.850) 14.663 7.407 ( -1.315 8.498 12.204) 14.930 7.732 ( -8.979 6.124 -9.174) 14.222 7.926 ( 11.314 5.679 -1.197) 12.716 8.357 ( 15.875 15.370 -6.851) 23.134 9.125 ( 27.451 0.492 -7.029) 28.341 9.490 ( 5.407 9.256 1.160) 10.782 9.869 ( -12.654 -12.700 2.373) 18.085 10.251 ( -5.739 -4.026 -3.207) 7.709 10.894 ( -10.402 -11.766 1.923) 15.822 10.901 ( -7.814 -8.723 0.462) 11.720 12.254 ( 0.961 4.740 -1.322) 5.014 12.287 ( 1.825 2.791 -2.624) 4.244 12.561 ( 7.281 3.391 1.966) 8.269 14.095 ( -6.764 -5.382 5.238) 10.107 15.060 ( -10.021 -1.771 19.219) 21.747 15.290 ( -11.113 -7.249 -12.443) 18.190 16.458 ( 8.804 0.363 -5.795) 10.546 17.905 ( 7.538 -8.649 -1.042) 11.520 18.230 ( 6.376 12.681 -2.918) 14.491 21.842 ( 6.180 9.865 -1.769) 11.775 22.785 ( -8.109 -5.418 9.222) 13.422 22.925 ( -4.172 -6.509 -5.435) 9.451 ======================= Grid point 15 (10/80) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( 11.002 6.035 1.008) 12.589 2.333 ( 5.381 7.738 0.777) 9.457 2.464 ( -5.316 -2.095 0.379) 5.726 2.704 ( -0.299 -1.244 -0.855) 1.539 2.716 ( -0.453 -2.037 0.848) 2.253 2.742 ( -2.201 1.691 -1.547) 3.178 2.762 ( -1.870 -4.111 -0.526) 4.547 2.869 ( -3.812 -0.243 0.728) 3.888 3.240 ( -2.885 0.023 1.448) 3.228 3.988 ( -6.914 -0.468 -3.044) 7.569 4.028 ( -8.519 9.979 1.551) 13.212 4.257 ( 9.570 -2.505 -10.902) 14.721 4.419 ( -4.750 -6.879 12.772) 15.265 4.832 ( 9.561 10.570 -3.584) 14.697 5.009 ( 0.709 -1.934 0.199) 2.069 5.279 ( 11.714 -0.804 -2.877) 12.089 5.579 ( 8.640 5.993 -4.662) 11.502 5.818 ( -0.771 7.235 -2.320) 7.637 5.880 ( -3.131 9.319 -7.051) 12.099 6.088 ( -8.850 -0.709 8.716) 12.441 6.431 ( 6.658 -0.539 3.774) 7.672 6.674 ( -6.690 15.310 3.516) 17.074 7.058 ( 7.500 7.297 4.220) 11.283 7.468 ( -2.612 12.588 16.266) 20.733 7.614 ( -8.449 1.563 -14.805) 17.118 8.104 ( 4.235 1.342 -1.171) 4.594 8.795 ( 17.765 9.415 -7.856) 21.586 9.358 ( -7.594 -6.927 9.117) 13.740 9.618 ( 4.779 -4.123 -8.570) 10.644 9.754 ( 14.128 2.594 1.197) 14.414 10.142 ( -3.570 -0.956 -0.090) 3.697 10.579 ( -9.576 -10.860 0.802) 14.501 10.718 ( -3.006 -6.309 0.590) 7.013 12.295 ( -1.074 3.867 -0.401) 4.034 12.328 ( 0.745 0.894 -1.074) 1.583 12.678 ( 3.305 0.611 0.633) 3.420 13.974 ( -3.608 -0.142 2.191) 4.224 14.939 ( -2.699 -0.512 11.235) 11.566 15.086 ( -6.599 -0.798 -8.455) 10.755 16.582 ( 4.233 0.047 -2.499) 4.916 17.891 ( 6.158 -13.237 0.160) 14.600 18.436 ( 2.782 7.684 -1.390) 8.289 22.010 ( 1.895 7.606 -2.419) 8.204 22.618 ( -4.992 -2.589 5.568) 7.914 22.825 ( -0.757 -4.194 -2.460) 4.921 ======================= Grid point 23 (11/80) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 9.681 16.768 0.000) 19.363 2.061 ( 9.322 16.147 0.000) 18.645 2.538 ( -0.673 -1.166 0.000) 1.346 2.738 ( -0.149 -0.257 0.000) 0.297 2.788 ( -2.667 -4.619 0.000) 5.333 2.829 ( -1.302 -2.255 0.000) 2.604 2.830 ( -1.534 -2.657 0.000) 3.068 2.983 ( -2.693 -4.665 0.000) 5.387 3.307 ( 3.316 5.744 0.000) 6.633 3.946 ( 0.591 1.024 0.000) 1.182 4.372 ( -1.630 -2.824 0.000) 3.261 4.425 ( 3.886 6.731 0.000) 7.773 4.467 ( -1.039 -1.800 0.000) 2.078 4.587 ( 2.111 3.657 0.000) 4.223 4.676 ( 2.590 4.485 0.000) 5.179 4.797 ( 7.344 12.720 0.000) 14.688 5.241 ( 7.868 13.628 0.000) 15.736 5.684 ( 6.439 11.153 0.000) 12.879 5.977 ( 7.538 13.055 0.000) 15.075 5.994 ( 8.464 14.659 0.000) 16.927 6.234 ( 1.245 2.157 0.000) 2.490 6.690 ( 3.446 5.969 0.000) 6.893 6.764 ( 10.638 18.426 0.000) 21.276 7.385 ( 4.234 7.334 0.000) 8.468 7.811 ( 1.212 2.099 0.000) 2.424 8.011 ( 5.540 9.596 0.000) 11.080 8.303 ( 9.807 16.985 0.000) 19.613 8.785 ( 7.120 12.333 0.000) 14.241 9.488 ( 4.837 8.379 0.000) 9.675 9.916 ( -9.224 -15.976 0.000) 18.448 10.283 ( -3.244 -5.619 0.000) 6.488 10.922 ( -7.733 -13.394 0.000) 15.466 10.925 ( -6.340 -10.981 0.000) 12.680 12.259 ( 2.231 3.865 0.000) 4.462 12.311 ( 2.317 4.012 0.000) 4.633 12.499 ( 3.711 6.428 0.000) 7.422 14.127 ( -4.065 -7.040 0.000) 8.129 15.167 ( -4.930 -8.539 0.000) 9.860 15.357 ( -6.103 -10.570 0.000) 12.205 16.359 ( 3.547 6.144 0.000) 7.095 17.772 ( -1.670 -2.892 0.000) 3.340 18.243 ( 6.533 11.316 0.000) 13.066 21.843 ( 6.457 11.185 0.000) 12.915 22.837 ( -4.123 -7.141 0.000) 8.246 22.921 ( -4.741 -8.212 0.000) 9.482 ======================= Grid point 24 (12/80) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( 10.413 10.791 0.698) 15.013 2.322 ( 5.876 9.563 0.419) 11.232 2.524 ( -2.085 0.405 0.427) 2.167 2.673 ( -1.992 -6.268 -0.681) 6.612 2.724 ( -1.534 -1.359 0.431) 2.095 2.750 ( -2.499 -5.496 -0.459) 6.055 2.799 ( -1.199 1.688 -0.994) 2.297 2.923 ( -1.469 0.765 0.653) 1.780 3.306 ( -4.335 -1.251 1.783) 4.851 4.005 ( 8.091 -4.411 -7.405) 11.822 4.120 ( -11.998 -6.949 -9.539) 16.829 4.312 ( -1.084 -15.328 12.910) 20.070 4.401 ( -13.365 17.077 10.048) 23.900 4.821 ( 13.749 -0.726 -10.348) 17.223 4.913 ( 11.443 8.450 -4.513) 14.923 5.163 ( 5.641 21.717 4.781) 22.941 5.523 ( 9.342 10.773 -0.298) 14.262 5.892 ( 3.199 11.270 -1.539) 11.816 6.054 ( -6.124 6.144 -8.967) 12.476 6.136 ( -4.304 -6.129 -1.973) 7.745 6.269 ( 10.452 -0.585 11.580) 15.610 6.948 ( 7.896 15.763 1.851) 17.727 7.058 ( -0.248 21.585 4.452) 22.041 7.510 ( 3.798 3.022 0.888) 4.935 7.796 ( -3.744 -3.684 -3.191) 6.146 8.176 ( -2.938 20.291 2.346) 20.637 8.621 ( 12.752 11.012 -2.521) 17.037 9.173 ( 22.590 5.293 -5.114) 23.759 9.523 ( -7.545 -12.398 1.766) 14.620 9.670 ( 0.297 -1.367 1.026) 1.735 10.188 ( -2.949 -2.149 -0.341) 3.665 10.622 ( -9.557 -14.131 0.013) 17.060 10.706 ( -5.460 -10.431 0.603) 11.789 12.322 ( 1.337 2.431 -0.986) 2.944 12.360 ( -0.667 3.435 -0.023) 3.499 12.622 ( 4.226 2.874 0.489) 5.134 14.029 ( -2.631 -1.160 1.396) 3.196 15.006 ( -5.776 -3.387 4.068) 7.835 15.164 ( -5.488 -6.156 -1.680) 8.417 16.530 ( 5.990 8.346 -2.634) 10.606 17.645 ( 0.701 -16.854 0.340) 16.872 18.466 ( 4.707 10.223 -0.745) 11.279 22.050 ( 4.390 10.192 -1.446) 11.191 22.687 ( -6.122 -4.190 5.739) 9.379 22.785 ( -1.517 -7.102 -3.865) 8.226 ======================= Grid point 25 (13/80) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( -1.315 2.277 -0.000) 2.629 2.424 ( -0.859 1.488 -0.000) 1.718 2.438 ( -1.074 1.860 -0.000) 2.148 2.655 ( 3.092 -5.356 -0.000) 6.185 2.668 ( 1.065 -1.845 0.000) 2.131 2.693 ( 0.372 -0.645 0.000) 0.744 2.804 ( -1.956 3.387 -0.000) 3.911 2.927 ( -3.005 5.205 -0.000) 6.010 3.236 ( 0.488 -0.845 0.000) 0.975 3.964 ( -0.398 0.690 -0.000) 0.797 4.119 ( 8.332 -14.432 0.000) 16.665 4.166 ( 4.752 -8.231 -0.000) 9.504 4.371 ( -11.612 20.113 -0.000) 23.225 4.946 ( 1.686 -2.920 -0.000) 3.372 5.077 ( -0.825 1.429 0.000) 1.651 5.326 ( -6.096 10.558 0.000) 12.192 5.690 ( -2.004 3.470 0.000) 4.007 5.981 ( -4.779 8.278 0.000) 9.559 6.019 ( 1.912 -3.312 -0.000) 3.824 6.029 ( -3.653 6.327 0.000) 7.306 6.352 ( 4.310 -7.466 -0.000) 8.621 7.106 ( -12.970 22.464 -0.000) 25.939 7.194 ( -3.371 5.839 0.000) 6.742 7.585 ( -0.483 0.837 0.000) 0.967 7.674 ( 0.678 -1.174 -0.000) 1.355 8.266 ( -10.138 17.559 -0.000) 20.275 8.886 ( 0.297 -0.514 0.000) 0.593 9.229 ( 2.397 -4.152 0.000) 4.794 9.566 ( 2.288 -3.963 -0.000) 4.576 9.627 ( 7.317 -12.674 0.000) 14.635 10.147 ( -0.710 1.230 -0.000) 1.420 10.431 ( 1.650 -2.857 0.000) 3.299 10.591 ( 3.473 -6.015 -0.000) 6.945 12.348 ( -0.701 1.214 0.000) 1.402 12.368 ( -1.546 2.678 -0.000) 3.092 12.676 ( 0.239 -0.414 -0.000) 0.478 14.003 ( -1.324 2.294 0.000) 2.648 14.933 ( -0.433 0.750 -0.000) 0.866 15.081 ( 0.792 -1.371 0.000) 1.583 16.644 ( -4.248 7.358 -0.000) 8.496 17.547 ( 11.307 -19.584 -0.000) 22.613 18.563 ( -2.727 4.722 -0.000) 5.453 22.153 ( -3.352 5.806 -0.000) 6.704 22.596 ( -0.332 0.575 0.000) 0.664 22.736 ( 2.627 -4.550 -0.000) 5.253 ======================= Grid point 35 (14/80) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( 5.691 9.858 0.000) 11.383 2.450 ( 1.815 3.144 0.000) 3.631 2.519 ( -1.846 -3.197 0.000) 3.691 2.543 ( -3.012 -5.217 0.000) 6.024 2.657 ( -0.838 -1.452 0.000) 1.677 2.687 ( -1.283 -2.221 0.000) 2.565 2.842 ( 0.942 1.632 0.000) 1.884 3.008 ( 3.935 6.816 0.000) 7.870 3.213 ( -4.197 -7.269 0.000) 8.394 3.934 ( -1.158 -2.005 0.000) 2.316 4.009 ( -2.176 -3.770 0.000) 4.353 4.057 ( -3.827 -6.628 0.000) 7.654 4.755 ( 5.347 9.262 0.000) 10.695 4.777 ( 2.955 5.118 0.000) 5.910 5.002 ( -1.626 -2.816 0.000) 3.252 5.557 ( 7.554 13.084 0.000) 15.108 5.683 ( 2.875 4.980 0.000) 5.750 5.975 ( -1.873 -3.245 0.000) 3.746 6.087 ( 3.650 6.322 0.000) 7.300 6.147 ( -1.229 -2.129 0.000) 2.459 6.204 ( -1.563 -2.707 0.000) 3.125 7.250 ( 8.495 14.715 0.000) 16.991 7.406 ( 5.237 9.071 0.000) 10.474 7.543 ( -0.758 -1.313 0.000) 1.516 7.634 ( -4.999 -8.659 0.000) 9.999 8.564 ( 7.889 13.664 0.000) 15.777 8.851 ( 7.556 13.088 0.000) 15.113 9.202 ( -9.217 -15.964 0.000) 18.434 9.334 ( 5.883 10.190 0.000) 11.766 9.579 ( -5.983 -10.362 0.000) 11.966 10.165 ( -0.235 -0.406 0.000) 0.469 10.425 ( -1.989 -3.445 0.000) 3.978 10.514 ( -4.441 -7.692 0.000) 8.882 12.365 ( 1.028 1.781 0.000) 2.057 12.392 ( -0.016 -0.028 0.000) 0.032 12.671 ( 0.927 1.606 0.000) 1.854 14.032 ( 0.409 0.708 0.000) 0.817 14.962 ( -0.183 -0.318 0.000) 0.367 15.040 ( -2.972 -5.148 0.000) 5.945 16.791 ( 9.127 15.808 0.000) 18.254 17.271 ( -10.711 -18.552 0.000) 21.422 18.612 ( 2.283 3.954 0.000) 4.566 22.214 ( 3.014 5.220 0.000) 6.027 22.625 ( -1.065 -1.845 0.000) 2.130 22.667 ( -2.196 -3.803 0.000) 4.392 ======================= Grid point 109 (15/80) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 0.000 0.000 29.341) 29.341 0.610 ( 0.000 0.000 29.341) 29.341 1.265 ( -0.000 -0.000 60.646) 60.646 2.748 ( -0.000 0.000 -10.399) 10.399 2.748 ( 0.000 0.000 -10.399) 10.399 2.795 ( 0.000 0.000 1.051) 1.051 3.065 ( 0.000 0.000 9.034) 9.034 3.227 ( 0.000 0.000 5.091) 5.091 3.227 ( 0.000 0.000 5.091) 5.091 3.737 ( 0.000 0.000 -26.639) 26.639 3.862 ( 0.000 0.000 0.987) 0.987 3.862 ( 0.000 0.000 0.987) 0.987 4.032 ( -0.000 0.000 -22.167) 22.167 4.032 ( 0.000 -0.000 -22.167) 22.167 4.095 ( 0.000 0.000 -1.772) 1.772 4.410 ( 0.000 0.000 -5.625) 5.625 4.410 ( 0.000 0.000 -5.625) 5.625 4.895 ( 0.000 0.000 24.826) 24.826 5.278 ( 0.000 0.000 17.552) 17.552 5.278 ( 0.000 0.000 17.552) 17.552 6.254 ( 0.000 -0.000 -3.220) 3.220 6.254 ( 0.000 0.000 -3.220) 3.220 6.520 ( 0.000 0.000 -21.249) 21.249 6.811 ( 0.000 0.000 -3.161) 3.161 7.268 ( 0.000 0.000 12.956) 12.956 7.268 ( 0.000 -0.000 12.956) 12.956 7.971 ( 0.000 0.000 4.859) 4.859 8.367 ( -0.000 0.000 6.395) 6.395 8.367 ( 0.000 0.000 6.395) 6.395 10.502 ( 0.000 0.000 -12.521) 12.521 10.502 ( 0.000 0.000 -12.521) 12.521 11.447 ( 0.000 0.000 4.676) 4.676 11.447 ( 0.000 0.000 4.676) 4.676 11.857 ( 0.000 -0.000 -2.647) 2.647 11.957 ( 0.000 0.000 -6.530) 6.530 12.411 ( 0.000 0.000 9.055) 9.055 14.600 ( -0.000 0.000 -8.338) 8.338 14.600 ( 0.000 0.000 -8.338) 8.338 16.226 ( 0.000 0.000 4.008) 4.008 16.226 ( -0.000 0.000 4.008) 4.008 18.090 ( 0.000 0.000 1.581) 1.581 18.090 ( 0.000 0.000 1.581) 1.581 20.956 ( 0.000 0.000 4.715) 4.715 23.032 ( 0.000 0.000 -12.628) 12.628 23.513 ( 0.000 -0.000 7.717) 7.717 ======================= Grid point 110 (16/80) ======================= q-point: ( 0.10 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 20.689 11.945 21.350) 32.040 0.987 ( 24.938 14.398 17.156) 33.520 1.629 ( 30.335 17.514 40.780) 53.759 2.692 ( -2.278 -1.315 -10.701) 11.020 2.710 ( -2.976 -1.718 -2.474) 4.234 2.861 ( 3.335 1.925 -2.690) 4.697 3.011 ( -2.870 -1.657 7.463) 8.165 3.181 ( -2.769 -1.598 4.665) 5.655 3.244 ( -0.424 -0.245 4.741) 4.766 3.800 ( 7.342 4.239 -23.806) 25.270 3.882 ( 0.972 0.561 0.491) 1.225 3.896 ( 2.317 1.337 -1.143) 2.909 4.145 ( 11.595 6.694 -17.476) 22.015 4.156 ( 7.453 4.303 -12.370) 15.069 4.313 ( 8.478 4.895 -4.204) 10.654 4.545 ( 10.516 6.071 -14.951) 19.261 4.684 ( 17.913 10.342 -13.177) 24.525 4.855 ( -4.386 -2.532 25.541) 26.038 5.148 ( -11.677 -6.742 10.854) 17.309 5.409 ( 15.340 8.856 15.292) 23.401 5.892 ( -3.949 -2.280 1.675) 4.858 6.355 ( 3.873 2.236 1.702) 4.785 6.927 ( 9.027 5.212 3.683) 11.055 6.935 ( 10.668 6.159 -3.674) 12.855 7.341 ( 0.594 0.343 18.631) 18.643 7.654 ( 15.366 8.872 -28.797) 33.825 8.094 ( 9.134 5.273 -3.306) 11.053 8.331 ( 2.999 1.732 0.201) 3.469 8.408 ( 2.605 1.504 4.588) 5.486 10.417 ( -4.950 -2.858 -13.800) 14.937 10.471 ( -4.376 -2.526 -12.297) 13.295 11.395 ( -3.634 -2.098 4.271) 5.988 11.431 ( -2.278 -1.315 4.752) 5.432 11.916 ( 4.110 2.373 -5.154) 7.006 11.989 ( 1.866 1.077 -3.000) 3.694 12.316 ( -1.836 -1.060 8.745) 8.998 14.654 ( -0.064 -0.037 -3.591) 3.592 15.040 ( 21.061 12.160 -32.424) 40.530 16.180 ( -1.068 -0.616 1.288) 1.783 16.309 ( 3.769 2.176 9.545) 10.491 17.457 ( -30.399 -17.551 25.890) 43.616 18.077 ( -0.223 -0.129 0.590) 0.644 21.238 ( 13.512 7.801 -4.821) 16.330 22.998 ( -2.720 -1.570 -12.042) 12.445 23.469 ( -3.545 -2.047 8.763) 9.672 ======================= Grid point 111 (17/80) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 19.870 11.472 14.349) 27.062 1.503 ( 20.396 11.776 15.269) 28.068 2.445 ( 33.626 19.414 14.659) 41.503 2.645 ( -2.008 -1.159 0.239) 2.331 2.647 ( -1.573 -0.908 -9.622) 9.792 2.888 ( -1.775 -1.025 2.775) 3.450 2.954 ( -1.397 -0.807 4.097) 4.403 3.118 ( -1.620 -0.936 3.351) 3.838 3.203 ( -3.224 -1.862 3.427) 5.060 3.899 ( 0.760 0.439 -2.107) 2.282 3.911 ( 1.766 1.020 -1.978) 2.841 4.121 ( 16.575 9.569 -23.250) 30.114 4.346 ( 8.289 4.785 -3.416) 10.162 4.408 ( 4.854 2.802 5.775) 8.048 4.544 ( 14.427 8.330 -24.836) 29.905 4.674 ( -4.592 -2.651 15.939) 16.798 4.819 ( -12.361 -7.137 -3.394) 14.671 4.911 ( 14.314 8.264 -8.603) 18.634 5.093 ( 16.505 9.529 -9.635) 21.355 5.878 ( 23.006 13.282 11.530) 28.959 6.034 ( 14.022 8.096 13.222) 20.904 6.421 ( 2.025 1.169 6.928) 7.312 7.159 ( 11.445 6.608 3.636) 13.707 7.264 ( 12.723 7.346 -0.454) 14.699 7.309 ( 0.992 0.573 17.275) 17.313 7.747 ( -1.623 -0.937 -9.281) 9.468 8.060 ( -6.532 -3.771 13.466) 15.434 8.518 ( 13.243 7.646 -3.863) 15.772 8.714 ( 17.075 9.858 -22.680) 30.052 10.283 ( -6.439 -3.718 -14.139) 15.975 10.306 ( -9.852 -5.688 -12.052) 16.573 11.276 ( -6.754 -3.899 3.998) 8.764 11.337 ( -6.022 -3.477 4.540) 8.305 12.024 ( 4.850 2.800 -7.088) 9.033 12.050 ( 4.042 2.334 0.585) 4.704 12.373 ( 5.329 3.077 3.122) 6.900 14.588 ( -5.646 -3.259 3.324) 7.318 15.202 ( -4.390 -2.535 -23.532) 24.072 16.190 ( 2.226 1.285 -3.376) 4.243 16.209 ( -14.450 -8.343 35.095) 38.859 17.266 ( 13.290 7.673 -6.304) 16.591 18.077 ( 0.078 0.045 -0.126) 0.155 21.467 ( 7.328 4.231 -3.794) 9.273 22.917 ( -4.044 -2.335 -10.659) 11.637 23.353 ( -6.517 -3.763 10.080) 12.579 ======================= Grid point 112 (18/80) ======================= q-point: ( 0.30 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 16.660 9.619 9.273) 21.356 1.928 ( 16.195 9.350 10.516) 21.455 2.571 ( -2.364 -1.365 -0.029) 2.730 2.624 ( -0.316 -0.182 -7.543) 7.552 2.819 ( -2.963 -1.711 3.020) 4.563 2.880 ( -0.036 -0.021 1.544) 1.545 2.912 ( -2.324 -1.342 7.139) 7.627 3.096 ( -5.924 -3.420 1.876) 7.093 3.267 ( 12.025 6.943 7.868) 15.960 3.914 ( 0.914 0.528 -5.423) 5.525 4.020 ( 10.443 6.030 -7.657) 14.284 4.222 ( -15.013 -8.668 -11.482) 20.793 4.413 ( -1.992 -1.150 10.324) 10.577 4.503 ( 7.293 4.211 -3.548) 9.138 4.671 ( 12.477 7.204 -6.228) 15.696 4.780 ( 9.915 5.724 0.297) 11.453 4.940 ( 14.355 8.288 -6.163) 17.684 5.268 ( 15.043 8.685 -12.007) 21.116 5.464 ( 15.168 8.757 -7.109) 18.902 6.316 ( 8.488 4.901 13.873) 16.986 6.400 ( 14.753 8.518 15.018) 22.710 6.518 ( 11.337 6.545 4.947) 13.994 7.189 ( -5.534 -3.195 20.700) 21.664 7.369 ( 3.797 2.192 -8.012) 9.133 7.663 ( -4.691 -2.708 7.832) 9.523 7.669 ( 15.542 8.973 -6.624) 19.130 8.022 ( 6.374 3.680 1.794) 7.575 8.931 ( 22.077 12.746 -3.532) 25.736 9.081 ( 14.967 8.641 -17.159) 24.354 10.033 ( -13.419 -7.748 -9.913) 18.395 10.139 ( -5.506 -3.179 -12.769) 14.264 11.085 ( -9.620 -5.554 3.547) 11.661 11.146 ( -10.759 -6.212 3.988) 13.048 12.133 ( 4.610 2.662 -4.788) 7.159 12.162 ( 5.032 2.905 0.031) 5.810 12.513 ( 6.203 3.581 -0.024) 7.162 14.407 ( -9.547 -5.512 8.839) 14.130 14.984 ( -12.423 -7.173 -19.298) 24.046 15.831 ( -15.530 -8.966 33.211) 37.743 16.284 ( 5.734 3.311 -7.468) 9.980 17.743 ( 23.344 13.478 -7.380) 27.947 18.072 ( -0.575 -0.332 0.045) 0.666 21.603 ( 4.891 2.824 -7.385) 9.297 22.825 ( -3.675 -2.122 -8.326) 9.345 23.172 ( -9.076 -5.240 11.079) 15.251 ======================= Grid point 113 (19/80) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( 11.570 6.680 5.243) 14.352 2.235 ( 10.412 6.012 6.242) 13.547 2.535 ( -1.033 -0.597 2.913) 3.148 2.635 ( 1.274 0.735 -4.832) 5.051 2.767 ( -3.011 -1.738 2.616) 4.351 2.773 ( -4.059 -2.344 0.668) 4.735 2.851 ( -3.589 -2.072 3.757) 5.594 2.940 ( -7.119 -4.110 0.787) 8.258 3.351 ( -2.221 -1.283 8.125) 8.520 3.946 ( 1.646 0.951 -6.700) 6.964 3.976 ( -4.429 -2.557 -3.045) 5.952 4.264 ( -7.554 -4.361 12.494) 15.237 4.403 ( 19.386 11.193 -13.004) 25.888 4.572 ( -0.220 -0.127 4.555) 4.562 4.954 ( 2.408 1.390 -9.327) 9.732 5.087 ( 19.101 11.028 -15.276) 26.829 5.275 ( 14.614 8.438 8.089) 18.713 5.570 ( 10.742 6.202 -9.403) 15.565 5.753 ( 8.976 5.183 0.012) 10.365 6.333 ( -2.812 -1.623 16.508) 16.825 6.603 ( 1.730 0.999 10.164) 10.358 6.792 ( 6.198 3.579 7.311) 10.231 7.058 ( -5.118 -2.955 9.165) 10.905 7.292 ( -8.623 -4.978 -17.384) 20.034 7.629 ( 2.770 1.599 14.454) 14.804 7.965 ( 10.143 5.856 -5.257) 12.838 8.322 ( 16.717 9.651 -11.325) 22.380 9.406 ( 12.803 7.392 -8.998) 17.307 9.472 ( 22.762 13.142 -3.589) 26.527 9.703 ( -14.842 -8.569 -3.764) 17.546 10.066 ( 0.270 0.156 -7.801) 7.808 10.840 ( -15.528 -8.965 2.909) 18.165 10.856 ( -9.409 -5.433 1.971) 11.042 12.218 ( 2.579 1.489 -2.012) 3.594 12.272 ( 4.308 2.487 -0.066) 4.975 12.632 ( 3.614 2.087 -2.519) 4.874 14.183 ( -9.131 -5.272 10.298) 14.738 14.697 ( -11.434 -6.602 -19.589) 23.623 15.549 ( -8.467 -4.888 26.427) 28.178 16.434 ( 6.659 3.845 -8.593) 11.531 18.051 ( -1.164 -0.672 0.733) 1.531 18.224 ( 16.841 9.723 -0.547) 19.454 21.705 ( 4.140 2.390 -12.712) 13.581 22.764 ( -1.597 -0.922 -4.054) 4.454 22.950 ( -9.507 -5.489 9.921) 14.796 ======================= Grid point 114 (20/80) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( -2.419 -1.396 1.946) 3.404 2.397 ( 0.420 0.242 2.219) 2.272 2.472 ( -2.254 -1.301 7.175) 7.633 2.685 ( 2.893 1.670 -1.587) 3.698 2.696 ( -0.281 -0.162 -1.004) 1.055 2.760 ( 0.238 0.137 2.933) 2.946 2.794 ( 0.298 0.172 1.627) 1.663 2.830 ( -0.456 -0.264 0.320) 0.617 3.284 ( -2.499 -1.443 6.736) 7.328 3.937 ( -4.469 -2.580 3.409) 6.185 4.039 ( 9.573 5.527 8.291) 13.818 4.156 ( 0.512 0.296 -7.169) 7.194 4.515 ( -4.350 -2.511 7.631) 9.135 4.810 ( 14.007 8.087 -15.542) 22.431 4.884 ( -6.421 -3.707 -6.273) 9.712 5.488 ( 14.919 8.613 -12.355) 21.199 5.489 ( -0.374 -0.216 7.110) 7.123 5.746 ( 4.347 2.510 -5.189) 7.220 5.873 ( 3.196 1.845 12.275) 12.818 6.220 ( -7.076 -4.085 18.390) 20.123 6.497 ( -9.938 -5.738 -1.675) 11.597 6.754 ( -6.509 -3.758 18.623) 20.082 6.936 ( -8.050 -4.648 -13.379) 16.291 7.077 ( -8.409 -4.855 -16.664) 19.286 7.734 ( 4.827 2.787 8.310) 10.006 8.128 ( 3.590 2.073 -1.815) 4.525 8.687 ( 12.830 7.407 -17.671) 23.060 9.350 ( -13.537 -7.816 -0.081) 15.632 9.647 ( 5.665 3.271 0.117) 6.543 9.844 ( 7.624 4.402 -6.953) 11.219 10.153 ( 0.708 0.409 3.684) 3.774 10.530 ( -3.397 -1.961 -0.825) 4.008 10.717 ( -1.053 -0.608 -0.398) 1.279 12.256 ( 0.877 0.506 -0.318) 1.061 12.346 ( 1.824 1.053 0.587) 2.187 12.662 ( -1.223 -0.706 -4.140) 4.375 14.019 ( -4.544 -2.623 7.715) 9.330 14.503 ( -4.659 -2.690 -19.343) 20.077 15.453 ( 0.079 0.046 20.691) 20.691 16.561 ( 3.773 2.178 -6.417) 7.756 18.031 ( -0.245 -0.141 0.991) 1.031 18.464 ( 3.423 1.976 4.252) 5.805 21.791 ( 2.747 1.586 -15.738) 16.054 22.670 ( -7.123 -4.113 5.067) 9.661 22.856 ( 2.946 1.701 2.008) 3.950 ======================= Grid point 116 (21/80) ======================= q-point: (-0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( -14.682 -8.476 1.482) 17.017 2.179 ( -13.625 -7.866 5.728) 16.743 2.529 ( 1.641 0.948 2.739) 3.331 2.704 ( 1.611 0.930 -1.608) 2.458 2.748 ( 2.548 1.471 -0.147) 2.946 2.808 ( 3.410 1.969 5.022) 6.382 2.859 ( 4.252 2.455 1.799) 5.229 2.910 ( 5.286 3.052 -0.168) 6.106 3.256 ( -0.162 -0.094 3.147) 3.153 3.779 ( -7.422 -4.285 -0.598) 8.591 4.253 ( 5.776 3.335 -11.777) 13.534 4.340 ( 11.766 6.793 10.635) 17.254 4.392 ( -5.747 -3.318 7.232) 9.815 4.666 ( -7.664 -4.425 1.104) 8.919 5.027 ( -4.346 -2.509 0.512) 5.045 5.273 ( -6.955 -4.016 -5.169) 9.551 5.643 ( -5.626 -3.248 -8.634) 10.806 5.824 ( 3.052 1.762 6.282) 7.203 5.918 ( -1.265 -0.730 15.633) 15.701 6.031 ( -6.767 -3.907 13.838) 15.891 6.155 ( -19.872 -11.473 -13.626) 26.687 6.561 ( -13.434 -7.756 1.307) 15.567 6.697 ( -7.165 -4.137 -5.678) 10.034 6.959 ( -1.204 -0.695 -13.510) 13.581 7.816 ( 2.246 1.297 4.133) 4.880 8.103 ( -6.309 -3.643 0.187) 7.288 8.695 ( -14.526 -8.387 2.866) 17.016 9.230 ( 3.619 2.090 -11.594) 12.324 9.672 ( -20.318 -11.730 4.887) 23.965 9.693 ( 0.884 0.510 -6.813) 6.889 10.153 ( 6.385 3.686 -6.199) 9.633 10.769 ( 14.837 8.566 1.075) 17.166 10.827 ( 9.277 5.356 0.570) 10.727 12.260 ( -0.564 -0.325 1.132) 1.306 12.350 ( -1.443 -0.833 0.494) 1.737 12.575 ( -6.177 -3.566 -4.758) 8.573 13.987 ( 1.754 1.013 2.504) 3.221 14.503 ( 4.700 2.714 -16.812) 17.666 15.548 ( 7.964 4.598 16.831) 19.179 16.591 ( -1.142 -0.659 -2.163) 2.533 18.047 ( 1.537 0.887 0.605) 1.875 18.383 ( -9.848 -5.686 6.357) 13.028 21.781 ( -4.628 -2.672 -12.450) 13.549 22.577 ( 0.687 0.396 -1.847) 2.010 22.992 ( 7.784 4.494 4.833) 10.205 ======================= Grid point 117 (22/80) ======================= q-point: (-0.30 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( -19.410 -11.206 3.122) 22.629 1.821 ( -17.152 -9.902 9.815) 22.104 2.534 ( -0.089 -0.051 -1.528) 1.532 2.752 ( 0.674 0.389 0.479) 0.914 2.799 ( 1.733 1.001 -1.245) 2.357 2.888 ( 3.357 1.938 5.521) 6.746 2.961 ( 3.881 2.241 3.673) 5.794 3.022 ( 4.230 2.442 0.277) 4.892 3.225 ( -4.475 -2.584 3.319) 6.141 3.636 ( -4.513 -2.606 -11.337) 12.477 4.223 ( -6.665 -3.848 5.531) 9.478 4.280 ( -10.267 -5.927 -2.002) 12.023 4.411 ( -17.740 -10.242 7.155) 21.698 4.411 ( 0.491 0.283 -4.594) 4.629 4.947 ( 7.667 4.426 13.449) 16.101 5.321 ( -20.074 -11.590 -7.229) 24.281 5.370 ( 8.569 4.947 -9.870) 13.976 5.600 ( -26.199 -15.126 -22.519) 37.713 5.650 ( -14.544 -8.397 21.410) 27.211 5.780 ( -10.925 -6.307 16.186) 20.521 6.041 ( 2.630 1.518 -0.234) 3.046 6.148 ( -18.757 -10.830 -5.963) 22.465 6.695 ( 4.835 2.792 0.973) 5.667 7.026 ( 6.866 3.964 -8.317) 11.491 7.829 ( -17.015 -9.824 0.989) 19.673 7.844 ( -0.033 -0.019 3.532) 3.532 8.237 ( -21.920 -12.656 10.267) 27.314 9.198 ( -18.800 -10.854 7.237) 22.882 9.217 ( -6.859 -3.960 -12.018) 14.393 9.827 ( 10.757 6.210 -18.668) 22.423 10.322 ( 7.144 4.125 -7.358) 11.054 11.068 ( 10.529 6.079 2.348) 12.383 11.071 ( 10.991 6.346 2.593) 12.954 12.222 ( -3.167 -1.828 0.770) 3.737 12.290 ( -3.515 -2.030 0.685) 4.117 12.399 ( -8.211 -4.740 -3.742) 10.192 14.089 ( 6.665 3.848 -3.293) 8.372 14.703 ( 11.980 6.917 -13.200) 19.121 15.798 ( 13.057 7.538 14.890) 21.190 16.521 ( -4.433 -2.559 1.790) 5.422 18.049 ( -18.175 -10.493 6.272) 21.903 18.089 ( 1.813 1.047 0.627) 2.186 21.597 ( -9.889 -5.709 -7.760) 13.806 22.687 ( 7.426 4.287 -8.882) 12.345 23.182 ( 8.184 4.725 7.503) 12.067 ======================= Grid point 118 (23/80) ======================= q-point: (-0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( -21.415 -12.364 7.168) 25.746 1.410 ( -17.962 -10.370 18.461) 27.767 2.519 ( -18.007 -10.396 6.079) 21.663 2.579 ( -6.101 -3.523 1.285) 7.161 2.820 ( -0.020 -0.011 -4.674) 4.675 2.902 ( -4.982 -2.876 3.868) 6.932 2.965 ( 2.162 1.248 7.829) 8.217 3.107 ( 3.238 1.869 2.260) 4.369 3.162 ( 3.051 1.761 3.075) 4.676 3.589 ( 0.614 0.354 -20.750) 20.762 4.039 ( -8.175 -4.720 -3.479) 10.060 4.066 ( -6.640 -3.833 3.743) 8.531 4.087 ( -5.408 -3.122 7.146) 9.490 4.472 ( -0.377 -0.217 -1.165) 1.244 4.794 ( -24.049 -13.885 -17.148) 32.637 4.864 ( -21.950 -12.673 -13.804) 28.861 5.079 ( -9.227 -5.327 -9.698) 14.407 5.276 ( -16.118 -9.306 22.615) 29.289 5.423 ( -14.773 -8.529 7.194) 18.513 5.701 ( 12.338 7.123 3.783) 14.740 5.756 ( -14.766 -8.525 5.730) 17.988 6.093 ( 2.153 1.243 -3.396) 4.209 6.852 ( 7.501 4.331 1.075) 8.728 7.239 ( 8.817 5.091 3.090) 10.640 7.390 ( -18.840 -10.877 1.827) 21.831 7.657 ( -16.549 -9.555 4.295) 19.586 7.938 ( -0.714 -0.412 -0.397) 0.915 8.828 ( -13.625 -7.867 8.979) 18.115 8.946 ( -16.393 -9.465 -15.824) 24.672 10.105 ( 12.188 7.037 -19.138) 23.756 10.457 ( 4.361 2.518 -8.831) 10.166 11.275 ( 6.915 3.993 3.631) 8.772 11.283 ( 7.809 4.508 3.284) 9.596 12.105 ( -7.016 -4.051 -6.301) 10.264 12.156 ( -7.158 -4.133 1.559) 8.411 12.287 ( -1.231 -0.711 3.663) 3.930 14.270 ( 8.513 4.915 -7.778) 12.535 15.000 ( 11.924 6.884 -12.603) 18.666 16.100 ( 11.404 6.584 11.677) 17.599 16.409 ( -4.976 -2.873 4.099) 7.058 17.618 ( -16.393 -9.465 8.339) 20.685 18.117 ( 0.494 0.285 1.335) 1.452 21.376 ( -8.797 -5.079 -5.107) 11.369 22.863 ( 7.078 4.087 -11.288) 13.936 23.352 ( 6.346 3.664 8.636) 11.326 ======================= Grid point 119 (24/80) ======================= q-point: (-0.10 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -17.589 -10.155 17.341) 26.706 1.013 ( -17.091 -9.868 27.178) 33.587 1.716 ( -36.151 -20.872 36.254) 55.289 2.647 ( 4.674 2.699 -7.095) 8.915 2.798 ( -1.733 -1.001 -8.324) 8.561 2.828 ( -2.397 -1.384 -0.268) 2.781 3.018 ( 2.239 1.293 8.130) 8.532 3.175 ( 2.703 1.560 4.164) 5.204 3.234 ( 1.839 1.062 4.629) 5.093 3.660 ( 4.973 2.871 -25.771) 26.403 3.909 ( -3.626 -2.094 -0.397) 4.206 3.929 ( -4.963 -2.866 1.607) 5.952 4.053 ( 0.054 0.031 3.106) 3.106 4.244 ( -17.684 -10.210 -19.019) 27.905 4.348 ( -17.553 -10.134 -24.455) 31.763 4.455 ( -4.072 -2.351 -4.235) 6.328 4.797 ( -20.137 -11.626 -12.220) 26.268 4.980 ( -8.531 -4.925 24.769) 26.656 5.182 ( -1.817 -1.049 15.417) 15.559 5.462 ( -10.829 -6.252 13.496) 18.398 5.957 ( 9.780 5.647 -1.201) 11.357 6.159 ( 3.609 2.084 -4.999) 6.508 6.913 ( -6.019 -3.475 -3.437) 7.754 7.083 ( -18.641 -10.763 6.403) 22.457 7.144 ( 2.222 1.283 9.113) 9.467 7.558 ( -1.167 -0.674 -17.692) 17.743 7.994 ( 3.772 2.178 3.930) 5.867 8.467 ( -22.103 -12.761 -13.487) 28.867 8.555 ( -10.230 -5.906 9.280) 15.022 10.358 ( 9.327 5.385 -15.281) 18.694 10.518 ( 0.941 0.543 -10.743) 10.798 11.396 ( 3.669 2.118 4.321) 6.051 11.417 ( 3.629 2.095 4.212) 5.941 11.937 ( -6.241 -3.603 -6.086) 9.433 12.018 ( -4.855 -2.803 -2.729) 6.234 12.311 ( 3.627 2.094 9.686) 10.552 14.459 ( 7.496 4.328 -9.681) 12.986 15.068 ( -12.367 -7.140 -21.877) 26.125 16.212 ( -1.189 -0.687 2.273) 2.656 16.304 ( -3.997 -2.307 4.787) 6.649 17.566 ( 17.807 10.281 23.655) 31.342 18.113 ( -0.786 -0.454 1.893) 2.100 21.179 ( -9.734 -5.620 -4.168) 11.988 22.990 ( 3.706 2.140 -12.178) 12.908 23.468 ( 3.655 2.110 8.580) 9.562 ======================= Grid point 121 (25/80) ======================= q-point: ( 0.10 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 20.076 16.123 13.515) 29.081 1.336 ( 14.396 18.312 17.688) 29.248 2.286 ( 15.825 37.720 19.521) 45.324 2.599 ( 0.089 -3.899 -5.402) 6.662 2.755 ( -4.698 2.547 -4.812) 7.191 2.890 ( 1.257 1.096 0.769) 1.836 2.971 ( -1.917 -2.071 6.129) 6.747 3.129 ( -1.481 -3.006 3.320) 4.718 3.203 ( -0.321 -3.768 3.728) 5.310 3.764 ( 15.988 -2.957 -21.553) 26.998 3.935 ( -1.511 3.276 0.112) 3.609 3.961 ( -0.401 5.856 -3.151) 6.662 4.239 ( 13.839 4.716 6.586) 16.035 4.450 ( 0.941 14.838 -2.853) 15.139 4.592 ( 6.164 12.250 -18.534) 23.056 4.652 ( 7.280 22.641 -23.592) 33.499 4.895 ( -14.484 8.781 20.766) 26.798 5.004 ( 1.106 6.062 -2.566) 6.675 5.228 ( -12.157 16.684 -3.310) 20.907 5.669 ( 16.373 15.293 12.284) 25.551 5.876 ( 7.964 0.189 9.228) 12.191 6.317 ( 12.962 -2.640 1.014) 13.266 6.932 ( 4.444 -2.218 0.655) 5.010 7.212 ( 1.610 -0.016 12.339) 12.444 7.332 ( 6.191 14.818 6.706) 17.403 7.702 ( 11.986 2.743 -13.113) 17.976 7.983 ( 5.172 -5.914 2.341) 8.198 8.550 ( -10.903 12.685 8.706) 18.856 8.771 ( 4.388 24.081 -18.504) 30.684 10.234 ( -1.166 -12.427 -16.538) 20.720 10.441 ( -6.434 -2.788 -10.385) 12.531 11.315 ( -3.425 -5.945 3.933) 7.909 11.348 ( -1.859 -6.924 4.139) 8.278 12.028 ( 1.198 7.739 -7.379) 10.760 12.067 ( -0.623 6.388 0.924) 6.485 12.312 ( 3.536 0.842 4.673) 5.921 14.477 ( 7.870 -12.008 -3.643) 14.812 15.140 ( 3.444 -7.195 -19.952) 21.488 16.136 ( -4.780 -8.092 4.748) 10.530 16.365 ( -1.725 3.702 15.460) 15.991 17.366 ( -8.522 12.792 7.253) 16.996 18.097 ( -1.472 1.189 0.503) 1.958 21.377 ( 8.716 6.879 -4.187) 11.867 22.923 ( -1.564 -5.912 -11.390) 12.928 23.389 ( -3.238 -5.809 9.204) 11.355 ======================= Grid point 122 (26/80) ======================= q-point: ( 0.20 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 16.849 11.322 13.347) 24.295 1.793 ( 15.620 15.979 8.094) 23.766 2.561 ( 0.119 -2.383 -2.982) 3.819 2.687 ( -3.382 2.305 -5.019) 6.477 2.819 ( 7.738 7.056 4.552) 11.419 2.857 ( -3.234 -1.746 3.329) 4.959 2.938 ( -2.246 -1.480 6.100) 6.667 3.124 ( -0.521 -3.155 3.376) 4.650 3.178 ( 5.864 7.961 5.011) 11.084 3.902 ( -1.228 1.685 -0.562) 2.160 4.045 ( 1.322 12.056 -6.345) 13.688 4.143 ( 23.624 -1.306 -18.409) 29.978 4.380 ( -8.879 -5.823 -7.644) 13.084 4.575 ( 1.137 14.089 2.907) 14.431 4.703 ( -7.490 6.141 17.141) 19.688 4.793 ( 0.470 10.598 2.765) 10.963 4.959 ( 1.890 20.993 -14.583) 25.632 5.110 ( 11.582 13.391 -11.945) 21.357 5.390 ( 7.120 13.934 -7.697) 17.438 6.133 ( 15.972 5.245 14.895) 22.461 6.163 ( 18.938 11.587 8.101) 23.634 6.533 ( 7.706 11.558 6.660) 15.405 6.987 ( 9.057 -16.707 11.605) 22.267 7.223 ( 5.861 -1.033 -0.295) 5.959 7.588 ( 4.234 9.082 -8.662) 13.245 7.909 ( 1.394 20.094 3.280) 20.407 8.045 ( 1.002 2.316 9.070) 9.415 8.591 ( 9.872 5.298 -2.414) 11.461 9.087 ( 7.454 19.266 -14.909) 25.476 10.058 ( -4.564 -13.520 -14.539) 20.372 10.267 ( -9.250 -2.803 -10.434) 14.223 11.157 ( -6.715 -8.281 3.445) 11.204 11.206 ( -5.440 -9.303 4.390) 11.637 12.114 ( 1.858 5.416 -4.934) 7.558 12.155 ( 1.830 7.517 -0.733) 7.771 12.426 ( 6.811 2.249 1.005) 7.243 14.417 ( -0.841 -11.455 5.550) 12.756 15.050 ( -3.274 -10.767 -19.297) 22.339 15.891 ( -7.752 -17.378 13.810) 23.512 16.339 ( -4.749 8.406 13.907) 16.930 17.580 ( 10.613 18.011 -6.155) 21.792 18.096 ( -0.517 2.536 -0.109) 2.591 21.569 ( 5.539 6.875 -5.869) 10.601 22.830 ( -1.836 -6.232 -9.760) 11.725 23.242 ( -6.198 -7.244 10.125) 13.907 ======================= Grid point 123 (27/80) ======================= q-point: ( 0.30 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( 14.398 7.872 8.448) 18.456 2.157 ( 10.354 11.565 5.560) 16.488 2.545 ( -0.276 -0.174 1.089) 1.136 2.659 ( -1.856 2.622 -5.540) 6.405 2.784 ( -2.298 -2.314 1.696) 3.676 2.827 ( -5.496 -4.750 3.004) 7.861 2.858 ( -0.794 -3.191 3.565) 4.850 3.019 ( -5.249 -3.883 2.523) 7.000 3.369 ( 1.448 2.089 6.258) 6.754 3.905 ( 2.076 -0.623 -6.101) 6.475 4.060 ( -10.345 -6.661 -8.625) 15.026 4.273 ( 5.641 16.466 -5.628) 18.293 4.473 ( -3.737 7.979 7.980) 11.887 4.629 ( 9.344 5.288 -1.467) 10.836 4.729 ( 0.604 5.663 -0.526) 5.719 5.062 ( 11.755 14.560 11.925) 22.190 5.209 ( 4.727 15.016 -11.904) 19.737 5.447 ( 11.893 10.544 -12.988) 20.525 5.649 ( 8.874 7.899 -2.241) 12.090 6.358 ( 5.207 4.723 8.790) 11.256 6.522 ( 9.905 1.503 12.684) 16.164 6.782 ( 2.646 15.315 8.202) 17.573 6.941 ( 6.211 -11.808 10.039) 16.697 7.323 ( 4.361 -3.406 -14.448) 15.471 7.668 ( -0.716 2.998 -5.391) 6.210 8.044 ( -5.819 18.868 15.065) 24.836 8.211 ( 8.576 14.922 -7.061) 18.603 8.979 ( 27.781 0.342 -7.435) 28.761 9.424 ( 10.705 16.793 -6.266) 20.877 9.800 ( -9.389 -13.862 -8.968) 18.992 10.116 ( -5.186 -0.285 -9.377) 10.719 10.919 ( -9.327 -12.028 1.842) 15.332 10.974 ( -9.608 -9.953 4.687) 14.606 12.202 ( 2.415 3.942 -3.428) 5.755 12.253 ( 1.910 5.452 -0.574) 5.805 12.563 ( 6.128 1.439 -1.711) 6.523 14.255 ( -5.625 -8.037 9.463) 13.630 14.834 ( -10.370 -6.736 -18.650) 22.376 15.593 ( -6.730 -14.375 16.616) 22.979 16.407 ( 1.983 8.792 3.553) 9.688 17.887 ( 10.724 -3.701 -0.660) 11.364 18.191 ( 4.974 14.083 -0.975) 14.968 21.710 ( 2.352 8.179 -10.070) 13.184 22.751 ( -0.376 -4.924 -6.925) 8.505 23.038 ( -8.276 -8.028 10.154) 15.364 ======================= Grid point 124 (28/80) ======================= q-point: ( 0.40 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.301 ( 7.898 4.077 4.088) 9.783 2.374 ( 4.369 5.812 2.790) 7.788 2.525 ( -3.829 -0.988 5.638) 6.886 2.673 ( 0.158 1.694 -3.619) 3.999 2.696 ( -0.880 -3.431 -0.363) 3.561 2.752 ( 0.193 -0.389 2.121) 2.165 2.792 ( -2.599 -2.365 2.696) 4.429 2.894 ( -5.450 -0.555 1.513) 5.683 3.325 ( -3.522 -1.612 6.713) 7.750 3.959 ( 3.206 0.398 -4.983) 5.939 3.977 ( 5.008 1.354 -2.834) 5.911 4.245 ( -13.522 5.002 11.434) 18.401 4.627 ( -4.932 -1.614 6.432) 8.265 4.685 ( 7.210 16.627 -8.766) 20.131 4.906 ( 5.568 -0.681 -5.811) 8.077 5.374 ( 9.571 10.061 2.738) 14.154 5.423 ( 5.394 9.016 -6.188) 12.193 5.710 ( 7.283 6.653 -7.205) 12.215 5.824 ( 4.737 4.060 4.734) 7.832 6.408 ( -6.670 4.866 13.641) 15.945 6.502 ( -0.917 -10.969 8.343) 13.812 6.829 ( -7.452 4.581 8.871) 12.458 6.995 ( -0.341 2.146 -10.263) 10.491 7.283 ( -8.924 1.969 -15.411) 17.917 7.680 ( 3.770 1.232 2.475) 4.675 8.167 ( -2.478 13.163 7.610) 15.405 8.535 ( 13.658 10.567 -15.313) 23.080 9.411 ( 12.219 -4.345 -10.970) 16.986 9.499 ( -2.550 -8.082 3.667) 9.234 9.755 ( 9.770 9.525 -2.238) 13.827 10.115 ( 3.102 3.503 -1.632) 4.956 10.589 ( -10.990 -14.522 0.159) 18.212 10.743 ( -5.741 -6.414 1.923) 8.821 12.265 ( 0.780 3.088 -1.836) 3.677 12.324 ( 1.603 2.321 -0.017) 2.821 12.644 ( 2.353 -0.724 -3.753) 4.489 14.094 ( -6.044 -2.693 8.966) 11.143 14.612 ( -9.151 -1.260 -18.955) 21.086 15.408 ( -0.252 -9.581 14.774) 17.610 16.542 ( 2.938 7.698 -0.164) 8.241 17.920 ( 5.652 -11.318 2.423) 12.881 18.441 ( 5.279 9.714 2.007) 11.237 21.819 ( 0.397 8.635 -14.069) 16.512 22.715 ( -1.253 -3.888 -0.089) 4.086 22.835 ( -3.778 -5.529 5.587) 8.721 ======================= Grid point 125 (29/80) ======================= q-point: (-0.50 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( -10.778 -5.549 2.440) 12.365 2.357 ( -9.928 -1.791 3.237) 10.595 2.504 ( 3.157 2.703 4.135) 5.863 2.690 ( 1.213 0.056 -1.338) 1.807 2.720 ( 1.667 0.591 -0.414) 1.816 2.773 ( 3.242 0.291 3.390) 4.700 2.804 ( 3.320 2.082 2.144) 4.467 2.867 ( 1.515 3.072 0.442) 3.454 3.270 ( -1.252 0.026 4.375) 4.550 4.006 ( -13.084 9.444 2.081) 16.270 4.114 ( 9.220 -2.131 -8.339) 12.613 4.204 ( 11.845 7.585 8.074) 16.218 4.467 ( -6.204 -7.448 7.986) 12.559 4.835 ( -11.033 4.475 -0.590) 11.920 4.937 ( 4.749 2.849 -5.813) 8.029 5.377 ( -6.137 -7.515 2.958) 10.143 5.674 ( 4.546 8.203 -5.074) 10.663 5.774 ( -3.241 -5.740 3.067) 7.271 5.891 ( 2.470 3.269 5.363) 6.749 6.274 ( -8.228 -2.172 9.827) 12.999 6.334 ( -11.685 -1.714 -0.241) 11.813 6.713 ( -10.522 6.457 4.966) 13.306 6.853 ( -14.752 -3.524 -14.914) 21.271 7.140 ( -10.110 8.293 -13.089) 18.501 7.794 ( 4.639 2.097 1.652) 5.352 8.172 ( -6.131 2.689 4.119) 7.860 8.764 ( 0.097 -1.886 -9.333) 9.522 9.222 ( -1.993 -2.568 -4.086) 5.221 9.647 ( 2.755 -3.382 -3.876) 5.835 9.817 ( -8.041 -9.771 5.217) 13.687 10.102 ( 0.203 -1.078 -3.532) 3.699 10.565 ( 14.659 3.772 -0.435) 15.143 10.717 ( 6.863 0.623 0.524) 6.911 12.292 ( -1.124 2.928 -0.250) 3.146 12.346 ( 0.057 -1.067 -0.046) 1.070 12.620 ( -2.908 -3.206 -4.832) 6.487 14.015 ( -2.318 2.263 5.852) 6.688 14.530 ( -2.350 5.475 -18.187) 19.139 15.403 ( 8.175 -5.152 12.090) 15.477 16.623 ( -1.220 4.295 1.847) 4.832 17.914 ( 7.048 -10.858 2.264) 13.141 18.496 ( -5.391 1.036 4.548) 7.129 21.871 ( -4.011 5.442 -14.107) 15.643 22.592 ( -3.506 -3.054 1.604) 4.918 22.881 ( 7.902 0.720 2.954) 8.467 ======================= Grid point 126 (30/80) ======================= q-point: (-0.40 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( -16.956 -6.151 5.259) 18.788 2.090 ( -18.192 -1.503 4.319) 18.758 2.539 ( -0.374 0.205 1.051) 1.134 2.730 ( 2.292 0.933 -0.803) 2.602 2.769 ( 2.886 1.243 0.099) 3.144 2.842 ( 3.194 0.642 3.179) 4.552 2.885 ( 5.239 0.012 2.585) 5.842 2.972 ( 5.119 3.287 1.669) 6.309 3.271 ( -1.285 1.778 1.706) 2.779 3.850 ( -14.228 10.704 -5.552) 18.650 4.242 ( -5.414 -10.940 3.944) 12.828 4.291 ( 11.729 -1.213 -14.511) 18.698 4.471 ( -3.899 1.799 7.527) 8.666 4.663 ( -15.029 4.672 8.631) 17.950 4.867 ( -0.876 -3.181 8.927) 9.517 5.246 ( -0.440 -1.870 -5.234) 5.575 5.475 ( -8.925 -23.449 18.971) 31.455 5.611 ( -11.323 -3.647 -7.250) 13.931 5.879 ( -21.838 -15.722 -17.161) 31.915 6.056 ( -2.269 12.514 5.189) 13.736 6.224 ( -10.457 8.838 10.140) 17.037 6.480 ( -21.918 4.401 -8.261) 23.833 6.665 ( -2.811 2.996 2.478) 4.798 7.113 ( -4.648 11.508 -12.585) 17.675 7.844 ( 0.253 -1.581 -1.886) 2.474 8.000 ( -12.992 -2.802 5.344) 14.325 8.490 ( -17.979 -10.109 7.464) 21.935 9.213 ( -6.324 -13.110 -1.760) 14.662 9.392 ( -11.289 -6.326 -5.290) 13.980 9.728 ( 5.814 2.380 -10.175) 11.958 10.211 ( 7.880 1.393 -7.376) 10.883 10.887 ( 15.664 3.713 1.295) 16.150 10.929 ( 12.143 4.429 2.940) 13.256 12.270 ( -3.597 -0.360 0.050) 3.615 12.316 ( -1.714 -1.027 0.176) 2.006 12.490 ( -7.142 -4.111 -4.664) 9.469 14.068 ( 3.200 6.589 2.288) 7.674 14.638 ( 5.368 10.199 -16.487) 20.115 15.577 ( 15.207 -1.409 10.497) 18.531 16.585 ( -4.879 -0.487 6.447) 8.100 17.930 ( 5.440 -10.721 1.545) 12.121 18.304 ( -13.881 -2.404 4.186) 14.696 21.758 ( -11.156 -0.110 -9.516) 14.664 22.613 ( 5.204 3.041 -6.472) 8.844 23.057 ( 10.015 2.038 6.502) 12.113 ======================= Grid point 127 (31/80) ======================= q-point: (-0.30 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( -21.218 -1.224 9.523) 23.290 1.724 ( -22.772 0.112 8.374) 24.263 2.540 ( 0.728 0.688 -2.985) 3.149 2.739 ( -3.094 -1.490 0.228) 3.441 2.806 ( -1.066 -0.377 -0.665) 1.312 2.898 ( 3.191 -1.413 3.383) 4.861 2.961 ( 1.792 -1.222 6.407) 6.764 3.081 ( 2.959 2.919 2.527) 4.864 3.181 ( -7.925 -1.249 4.524) 9.211 3.754 ( -10.460 13.549 -15.455) 23.062 4.043 ( -4.441 -9.563 3.938) 11.255 4.169 ( -14.637 -7.645 -3.339) 16.847 4.386 ( -14.563 6.353 8.303) 17.928 4.476 ( 3.123 5.661 -9.600) 11.574 4.935 ( -6.516 -8.911 0.550) 11.053 5.052 ( -6.737 -12.135 3.358) 14.280 5.196 ( -4.341 -20.955 13.845) 25.488 5.271 ( -26.174 -14.551 -19.055) 35.495 5.428 ( -2.320 -2.435 -10.235) 10.773 5.920 ( -18.703 10.015 16.277) 26.740 6.036 ( -18.350 1.058 4.170) 18.847 6.308 ( -12.515 18.208 -1.942) 22.179 6.767 ( 8.289 6.057 5.274) 11.541 7.184 ( 1.512 4.942 -5.430) 7.496 7.622 ( -15.377 -6.166 -2.156) 16.707 7.889 ( -5.758 6.343 4.904) 9.872 8.046 ( -19.984 -6.963 5.216) 21.796 8.849 ( -8.343 -20.676 7.661) 23.576 9.159 ( -15.139 -3.592 -13.212) 20.412 9.961 ( 12.692 6.494 -17.950) 22.923 10.351 ( 7.854 -1.478 -8.470) 11.645 11.152 ( 11.149 2.256 2.844) 11.725 11.167 ( 10.388 3.483 3.752) 11.582 12.169 ( -5.153 -3.621 -2.847) 6.912 12.231 ( -6.747 -4.336 -0.402) 8.031 12.351 ( -5.260 1.523 -0.084) 5.476 14.242 ( 6.509 10.443 -1.116) 12.356 14.890 ( 10.483 10.826 -15.227) 21.423 15.869 ( 17.893 0.565 10.109) 20.559 16.471 ( -5.133 -3.566 10.754) 12.439 17.748 ( -13.274 -14.824 2.128) 20.012 18.124 ( -3.078 -0.326 0.896) 3.223 21.546 ( -11.912 0.201 -6.376) 13.513 22.772 ( 7.748 3.930 -10.199) 13.398 23.244 ( 9.070 1.511 8.623) 12.606 ======================= Grid point 132 (32/80) ======================= q-point: ( 0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 10.589 13.088 8.773) 18.984 2.101 ( 10.715 14.331 4.110) 18.360 2.543 ( 0.486 0.434 0.337) 0.734 2.718 ( -1.974 0.830 -3.233) 3.878 2.798 ( -2.416 -4.951 0.354) 5.521 2.835 ( -0.604 -1.141 3.312) 3.555 2.868 ( -4.052 -4.103 3.328) 6.658 3.027 ( -1.153 -5.260 3.471) 6.407 3.326 ( 4.801 1.645 1.705) 5.354 3.989 ( -8.229 6.939 3.672) 11.373 4.140 ( 10.342 -0.703 -11.149) 15.223 4.228 ( 0.913 -5.210 -11.885) 13.009 4.389 ( 3.430 18.760 -4.427) 19.578 4.805 ( 5.409 5.276 9.456) 12.104 4.923 ( -7.472 5.938 13.931) 16.887 4.978 ( -0.179 12.105 15.911) 19.993 5.214 ( 5.151 12.204 -2.133) 13.418 5.564 ( -2.090 24.413 -20.767) 32.119 5.596 ( 8.181 11.592 -6.642) 15.666 6.270 ( 11.624 7.477 8.874) 16.425 6.336 ( 10.430 0.781 8.048) 13.197 6.694 ( 12.308 -3.594 -0.386) 12.827 6.814 ( 14.685 10.790 6.703) 19.417 7.241 ( 2.420 2.780 -11.481) 12.058 7.716 ( -2.734 5.321 -7.504) 9.597 8.128 ( 13.138 6.696 3.591) 15.177 8.344 ( 5.531 18.511 7.764) 20.822 8.805 ( -8.176 17.182 1.187) 19.065 9.399 ( 8.317 11.109 -7.852) 15.945 9.780 ( -4.739 -13.004 -11.954) 18.288 10.196 ( -5.559 -3.990 -8.514) 10.923 10.932 ( -7.385 -14.441 1.522) 16.291 10.989 ( -5.257 -11.936 4.925) 13.942 12.224 ( 0.301 5.286 -2.831) 6.004 12.300 ( 0.332 5.704 -1.211) 5.841 12.473 ( 5.498 3.144 -2.201) 6.706 14.203 ( 1.365 -8.907 6.303) 10.996 14.837 ( 2.163 -9.591 -17.905) 20.427 15.546 ( -8.999 -16.371 4.768) 19.280 16.525 ( -1.477 9.897 15.934) 18.815 17.772 ( -2.048 -0.191 -0.090) 2.059 18.253 ( 4.099 13.176 0.795) 13.822 21.750 ( 4.763 10.718 -8.496) 14.483 22.687 ( 0.250 -7.448 -8.368) 11.205 23.073 ( -5.931 -9.387 8.425) 13.938 ======================= Grid point 133 (33/80) ======================= q-point: ( 0.30 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 9.603 8.368 5.469) 13.862 2.355 ( 5.640 7.924 2.644) 10.079 2.566 ( 0.235 1.803 3.453) 3.902 2.675 ( -3.956 -7.016 0.704) 8.086 2.699 ( -1.972 -0.747 -3.875) 4.412 2.758 ( -1.444 -1.337 2.649) 3.300 2.824 ( -2.043 -0.352 3.122) 3.747 2.960 ( -2.309 -1.000 2.609) 3.625 3.337 ( -0.875 -5.080 0.635) 5.194 3.907 ( -2.040 0.869 -1.744) 2.821 3.984 ( -4.813 -0.079 -2.292) 5.332 4.542 ( 1.765 -4.045 6.338) 7.723 4.611 ( 7.035 9.796 3.174) 12.471 4.714 ( -3.912 3.379 5.387) 7.466 4.867 ( -0.904 14.856 3.549) 15.301 5.306 ( 7.879 8.893 7.420) 14.007 5.475 ( 10.843 9.357 -4.470) 15.003 5.718 ( -3.476 17.131 -14.452) 22.681 5.824 ( 4.714 10.466 -4.324) 12.266 6.333 ( 3.119 -15.200 14.137) 20.991 6.462 ( 3.425 2.201 6.469) 7.643 6.925 ( 8.790 7.289 -4.958) 12.449 7.107 ( 1.513 11.958 -1.161) 12.109 7.320 ( 1.786 7.142 -12.141) 14.199 7.677 ( -3.525 -3.160 -8.365) 9.612 8.374 ( 4.759 15.157 5.017) 16.660 8.560 ( -3.977 17.750 3.397) 18.504 9.021 ( 20.456 4.137 -8.724) 22.620 9.498 ( -5.400 -13.457 -3.958) 15.030 9.692 ( 6.872 7.628 0.453) 10.277 10.122 ( -0.501 0.666 -5.421) 5.485 10.614 ( -10.386 -16.758 -0.453) 19.720 10.765 ( -6.428 -11.136 4.453) 13.607 12.281 ( 0.921 3.797 -2.600) 4.693 12.349 ( -0.169 3.416 -1.234) 3.636 12.582 ( 4.139 0.861 -3.961) 5.793 14.136 ( -1.605 -3.339 8.188) 8.988 14.745 ( -5.749 -1.799 -16.839) 17.884 15.280 ( -1.990 -16.183 1.002) 16.336 16.637 ( 0.084 14.116 12.920) 19.136 17.693 ( 2.235 -14.151 3.862) 14.837 18.470 ( 4.494 11.801 1.135) 12.679 21.914 ( 1.388 11.291 -10.954) 15.793 22.647 ( 2.567 -4.887 -5.286) 7.643 22.864 ( -7.007 -8.991 6.823) 13.285 ======================= Grid point 134 (34/80) ======================= q-point: ( 0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( -2.063 1.547 1.608) 3.039 2.451 ( -1.313 1.555 1.406) 2.474 2.488 ( -1.346 -0.232 5.294) 5.467 2.647 ( 4.103 -3.166 -0.337) 5.193 2.674 ( 0.883 0.664 0.700) 1.308 2.747 ( -0.895 -1.824 4.566) 4.998 2.798 ( 0.355 2.468 -0.367) 2.520 2.934 ( -3.407 4.769 0.626) 5.894 3.268 ( 0.326 -4.278 2.492) 4.962 3.931 ( 3.303 -1.442 -6.839) 7.730 4.056 ( 10.394 6.407 8.535) 14.897 4.397 ( -1.995 -16.746 11.058) 20.166 4.470 ( -19.740 14.579 9.123) 26.181 4.934 ( 5.297 5.105 0.132) 7.357 5.072 ( 0.630 16.423 -3.119) 16.729 5.344 ( -3.047 -7.215 2.430) 8.201 5.688 ( 4.258 -0.490 -0.898) 4.380 5.799 ( -0.996 11.328 -6.194) 12.949 5.923 ( -2.644 4.636 -3.302) 6.276 6.271 ( 0.947 -4.682 9.272) 10.430 6.435 ( -3.126 -4.560 7.128) 9.021 7.016 ( -5.709 8.844 -11.506) 15.595 7.097 ( -13.687 5.421 -8.926) 17.216 7.400 ( -7.585 11.942 -7.973) 16.240 7.637 ( 9.043 -5.436 -5.742) 12.012 8.464 ( -15.113 16.067 11.387) 24.824 8.713 ( 6.872 6.693 -12.516) 15.769 9.187 ( -1.251 -12.510 -5.726) 13.815 9.488 ( 13.786 2.240 -0.004) 13.967 9.791 ( -0.084 -8.697 7.999) 11.817 10.111 ( -2.518 -2.641 -2.660) 4.516 10.405 ( 3.679 -1.066 -2.187) 4.410 10.611 ( 1.841 -6.205 1.773) 6.711 12.327 ( 0.497 2.580 -1.729) 3.145 12.358 ( -1.354 1.137 -1.189) 2.131 12.618 ( 0.113 -1.431 -5.187) 5.382 14.086 ( -2.878 1.387 7.310) 7.978 14.656 ( -5.197 5.517 -16.570) 18.222 15.176 ( 7.068 -12.751 0.134) 14.579 16.754 ( -4.417 13.020 10.268) 17.160 17.620 ( 9.279 -17.522 6.296) 20.803 18.587 ( -1.558 4.766 2.420) 5.567 22.009 ( -2.904 8.966 -12.481) 15.640 22.621 ( -3.618 -4.545 1.047) 5.903 22.747 ( 5.302 -3.278 1.312) 6.370 ======================= Grid point 136 (35/80) ======================= q-point: (-0.50 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( -13.334 -2.068 4.542) 14.237 2.343 ( -10.821 0.135 2.514) 11.110 2.551 ( 0.226 1.814 2.866) 3.400 2.687 ( 4.215 -0.563 -0.069) 4.253 2.719 ( 2.894 -0.582 -1.185) 3.181 2.769 ( 4.837 -0.485 3.139) 5.787 2.836 ( 0.747 0.577 2.269) 2.458 2.940 ( 0.892 3.239 2.108) 3.966 3.288 ( 2.510 1.910 0.234) 3.163 4.016 ( 10.450 -6.109 -10.969) 16.335 4.174 ( -2.354 -13.863 7.022) 15.717 4.285 ( -16.486 16.061 0.947) 23.036 4.413 ( 12.219 9.329 12.877) 20.054 4.890 ( -10.808 -1.402 0.559) 10.913 5.125 ( -16.194 9.516 2.464) 18.944 5.168 ( 1.614 -11.590 12.295) 16.973 5.494 ( -12.252 -10.955 -0.556) 16.444 5.819 ( -11.145 2.920 -7.692) 13.853 6.020 ( -8.748 -12.283 -9.860) 18.017 6.100 ( 5.216 9.672 4.667) 11.939 6.406 ( -3.627 3.326 10.770) 11.841 6.833 ( -16.901 2.599 -9.983) 19.801 6.971 ( -12.719 13.196 -3.798) 18.718 7.328 ( -10.187 7.554 -10.030) 16.169 7.755 ( 6.606 -5.846 -6.638) 11.040 8.301 ( -17.021 10.046 5.312) 20.465 8.644 ( -11.496 -5.610 3.356) 13.225 9.159 ( -1.452 -13.087 -7.537) 15.172 9.463 ( -1.560 -4.668 -3.031) 5.780 9.688 ( -2.124 -1.749 3.547) 4.489 10.121 ( 3.008 1.088 -6.858) 7.567 10.614 ( 17.489 0.922 -0.398) 17.517 10.743 ( 12.678 1.741 3.635) 13.303 12.312 ( -2.733 -1.860 -1.697) 3.716 12.353 ( -1.404 2.081 -0.820) 2.641 12.561 ( -4.353 -1.687 -5.067) 6.890 14.087 ( 0.719 3.969 6.304) 7.485 14.690 ( 0.690 8.517 -16.955) 18.986 15.275 ( 14.789 -5.765 1.018) 15.905 16.705 ( -9.161 1.860 13.283) 16.243 17.683 ( 11.825 -8.604 3.692) 15.083 18.500 ( -10.424 -0.722 2.634) 10.776 21.952 ( -9.901 1.389 -10.559) 14.542 22.574 ( 1.833 1.709 -4.256) 4.939 22.884 ( 10.667 -0.408 4.799) 11.704 ======================= Grid point 144 (36/80) ======================= q-point: ( 0.30 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( 5.025 8.119 2.312) 9.824 2.462 ( 1.855 2.773 1.181) 3.540 2.548 ( 1.987 -5.527 1.991) 6.201 2.563 ( -7.380 -3.105 1.852) 8.218 2.680 ( 0.319 1.702 2.725) 3.229 2.734 ( -0.312 -2.016 4.103) 4.582 2.820 ( -0.558 -0.287 -1.589) 1.709 3.017 ( 3.202 5.661 0.721) 6.544 3.200 ( -3.403 -7.210 -1.223) 8.066 3.939 ( 3.387 2.789 2.509) 5.054 4.060 ( -8.930 6.288 6.458) 12.688 4.231 ( -0.288 -17.010 12.210) 20.941 4.771 ( 20.096 8.328 5.207) 22.368 4.959 ( -18.392 11.623 11.863) 24.781 5.049 ( 5.796 -1.638 3.851) 7.149 5.420 ( 4.285 3.610 -6.658) 8.702 5.547 ( 1.185 0.360 -11.519) 11.585 5.924 ( -3.239 -1.581 -5.430) 6.517 6.051 ( 3.280 7.688 -2.627) 8.762 6.189 ( 4.617 7.359 8.405) 12.087 6.403 ( -1.885 -7.327 9.732) 12.327 7.116 ( 2.748 9.023 -15.584) 18.216 7.192 ( 10.773 3.661 -13.563) 17.703 7.498 ( -10.779 -6.861 -7.762) 14.950 7.600 ( 5.446 5.582 -0.144) 7.800 8.669 ( 9.790 14.407 -5.180) 18.172 8.850 ( 3.136 8.969 11.740) 15.103 8.997 ( -3.409 -9.935 -15.195) 18.472 9.419 ( -3.117 9.199 4.687) 10.784 9.677 ( -0.722 -10.743 7.749) 13.266 10.113 ( 0.282 -1.253 -4.647) 4.821 10.405 ( -2.315 -0.944 -1.629) 2.984 10.545 ( -4.583 -9.731 2.673) 11.083 12.344 ( 0.625 2.324 -1.918) 3.077 12.376 ( 0.121 -0.396 -1.635) 1.687 12.604 ( 0.795 1.007 -5.812) 5.952 14.115 ( 0.820 0.384 7.131) 7.188 14.770 ( 2.897 3.946 -13.680) 14.529 14.993 ( -6.402 -11.075 -7.054) 14.608 16.944 ( 7.280 15.127 13.429) 21.498 17.371 ( -8.480 -16.082 8.623) 20.122 18.630 ( 2.023 4.037 1.884) 4.893 22.103 ( 2.481 5.834 -10.353) 12.140 22.590 ( 2.632 0.304 -2.160) 3.418 22.700 ( -5.374 -6.844 1.952) 8.918 ======================= Grid point 218 (37/80) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 0.000 0.000 25.085) 25.085 1.160 ( 0.000 0.000 25.085) 25.085 2.327 ( 0.000 0.000 39.184) 39.184 2.502 ( 0.000 0.000 -13.572) 13.572 2.502 ( 0.000 -0.000 -13.572) 13.572 2.925 ( 0.000 -0.000 15.151) 15.151 3.248 ( 0.000 0.000 -20.888) 20.888 3.251 ( 0.000 0.000 8.658) 8.658 3.307 ( 0.000 0.000 -0.434) 0.434 3.307 ( 0.000 -0.000 -0.434) 0.434 3.420 ( 0.000 0.000 -27.083) 27.083 3.420 ( 0.000 0.000 -27.083) 27.083 3.936 ( 0.000 0.000 3.240) 3.240 3.936 ( 0.000 -0.000 3.240) 3.240 4.084 ( 0.000 0.000 2.841) 2.841 4.420 ( 0.000 -0.000 2.386) 2.386 4.420 ( -0.000 -0.000 2.386) 2.386 5.347 ( 0.000 0.000 19.406) 19.406 5.575 ( 0.000 0.000 12.287) 12.287 5.575 ( 0.000 -0.000 12.287) 12.287 5.949 ( 0.000 0.000 -34.592) 34.592 6.154 ( 0.000 0.000 -6.389) 6.389 6.154 ( -0.000 0.000 -6.389) 6.389 6.723 ( 0.000 0.000 -5.264) 5.264 7.649 ( 0.000 0.000 23.558) 23.558 7.649 ( 0.000 0.000 23.558) 23.558 8.064 ( 0.000 0.000 3.823) 3.823 8.493 ( -0.000 -0.000 4.465) 4.465 8.493 ( 0.000 0.000 4.465) 4.465 10.194 ( 0.000 0.000 -16.666) 16.666 10.194 ( 0.000 -0.000 -16.666) 16.666 11.540 ( -0.000 -0.000 4.026) 4.026 11.540 ( 0.000 0.000 4.026) 4.026 11.690 ( 0.000 -0.000 -8.919) 8.919 11.973 ( 0.000 0.000 3.274) 3.274 12.558 ( 0.000 0.000 5.469) 5.469 14.408 ( 0.000 0.000 -9.494) 9.494 14.408 ( 0.000 0.000 -9.494) 9.494 16.312 ( 0.000 0.000 3.979) 3.979 16.312 ( 0.000 -0.000 3.979) 3.979 18.128 ( 0.000 0.000 1.955) 1.955 18.128 ( -0.000 0.000 1.955) 1.955 21.080 ( 0.000 0.000 7.024) 7.024 22.775 ( 0.000 -0.000 -12.138) 12.138 23.641 ( 0.000 0.000 4.873) 4.873 ======================= Grid point 219 (38/80) ======================= q-point: ( 0.10 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 17.978 10.380 19.221) 28.292 1.413 ( 14.565 8.409 20.736) 26.699 2.419 ( 7.920 4.573 21.458) 23.325 2.451 ( -1.486 -0.858 -12.996) 13.109 2.603 ( 5.283 3.050 -0.689) 6.139 2.947 ( 2.870 1.657 14.260) 14.640 3.177 ( -4.279 -2.471 7.999) 9.402 3.277 ( -2.769 -1.598 4.335) 5.386 3.303 ( 2.636 1.522 -5.408) 6.205 3.356 ( 6.749 3.897 -11.155) 13.608 3.571 ( 15.402 8.892 -27.162) 32.466 3.672 ( 15.466 8.929 -27.768) 33.015 3.957 ( -1.000 -0.577 6.322) 6.426 3.958 ( 1.072 0.619 3.297) 3.521 4.350 ( 18.469 10.663 0.412) 21.330 4.422 ( 3.984 2.300 -1.202) 4.754 4.525 ( 3.964 2.289 -4.896) 6.702 5.257 ( -18.139 -10.473 -0.208) 20.946 5.330 ( -3.520 -2.032 20.968) 21.358 5.675 ( 12.434 7.179 10.630) 17.865 5.927 ( 7.757 4.478 1.365) 9.060 6.322 ( 8.268 4.774 -4.648) 10.618 6.758 ( 35.146 20.291 -21.096) 45.739 6.838 ( 9.790 5.652 -5.672) 12.647 7.443 ( -7.265 -4.195 11.893) 14.554 7.801 ( 3.219 1.859 25.445) 25.716 8.097 ( 1.972 1.139 1.766) 2.882 8.363 ( -0.921 -0.532 1.856) 2.139 8.587 ( -0.985 -0.569 8.526) 8.601 10.105 ( -4.892 -2.824 -15.825) 16.803 10.139 ( -6.360 -3.672 -19.433) 20.775 11.481 ( -3.982 -2.299 3.422) 5.731 11.518 ( -2.566 -1.482 3.578) 4.646 11.751 ( 4.554 2.630 -7.522) 9.178 12.028 ( 3.636 2.099 3.465) 5.444 12.449 ( -5.697 -3.289 4.518) 7.980 14.507 ( 3.464 2.000 -9.771) 10.558 14.625 ( 16.591 9.579 -12.209) 22.718 16.249 ( -2.781 -1.606 4.816) 5.788 16.437 ( 10.057 5.807 3.832) 12.229 17.770 ( -27.801 -16.051 8.567) 33.225 18.102 ( -1.012 -0.584 1.728) 2.086 21.215 ( 8.955 5.170 1.704) 10.480 22.756 ( -1.521 -0.878 -11.282) 11.418 23.611 ( -2.624 -1.515 5.266) 6.075 ======================= Grid point 220 (39/80) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 14.978 8.648 15.378) 23.144 1.780 ( 17.207 9.934 12.725) 23.594 2.436 ( 0.214 0.124 -11.111) 11.114 2.539 ( 1.320 0.762 -5.358) 5.571 2.823 ( 11.070 6.391 9.563) 15.963 3.002 ( -2.727 -1.574 8.245) 8.826 3.140 ( 1.516 0.875 13.921) 14.030 3.217 ( 3.783 2.184 9.011) 10.014 3.251 ( -4.372 -2.524 1.349) 5.226 3.714 ( 19.866 11.470 -14.700) 27.246 3.894 ( -0.761 -0.439 -0.910) 1.265 3.915 ( -2.032 -1.173 3.500) 4.214 4.032 ( 21.211 12.246 -20.574) 31.987 4.106 ( 16.064 9.275 -17.428) 25.452 4.345 ( -12.820 -7.402 -11.563) 18.784 4.617 ( 11.524 6.653 -5.533) 14.411 4.856 ( 19.547 11.285 0.971) 22.591 5.060 ( 1.207 0.697 7.812) 7.936 5.216 ( -5.476 -3.162 21.797) 22.695 6.068 ( 19.664 11.353 6.271) 23.556 6.223 ( 16.664 9.621 5.060) 19.896 6.499 ( 6.621 3.823 1.046) 7.717 7.136 ( 14.492 8.367 -7.580) 18.370 7.286 ( -3.399 -1.962 5.349) 6.634 7.487 ( 20.723 11.965 -11.571) 26.580 7.775 ( -4.001 -2.310 21.586) 22.075 8.188 ( 7.049 4.070 -4.754) 9.427 8.494 ( -4.232 -2.444 6.013) 7.748 8.507 ( 13.056 7.538 3.682) 15.519 9.949 ( -9.486 -5.476 -22.177) 24.734 9.980 ( -5.600 -3.233 -14.651) 16.015 11.357 ( -6.953 -4.014 3.224) 8.651 11.416 ( -6.477 -3.739 3.059) 8.080 11.885 ( 6.790 3.920 -5.606) 9.639 12.103 ( 3.059 1.766 3.657) 5.084 12.410 ( 2.033 1.174 0.592) 2.421 14.556 ( 0.470 0.272 -6.318) 6.341 14.839 ( -0.405 -0.234 -12.174) 12.182 16.191 ( -1.838 -1.061 3.469) 4.067 16.803 ( 10.295 5.944 21.601) 24.656 17.139 ( -12.944 -7.473 -4.796) 15.697 18.085 ( -0.416 -0.240 0.918) 1.036 21.381 ( 4.644 2.681 -3.865) 6.610 22.710 ( -2.289 -1.321 -9.431) 9.794 23.518 ( -5.546 -3.202 6.040) 8.803 ======================= Grid point 221 (40/80) ======================= q-point: ( 0.30 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( 12.605 7.278 10.672) 18.049 2.124 ( 12.572 7.258 8.618) 16.882 2.461 ( 2.007 1.159 -8.429) 8.742 2.552 ( 0.804 0.464 -1.930) 2.141 2.889 ( -4.977 -2.873 3.428) 6.691 2.938 ( -1.340 -0.774 3.539) 3.863 3.054 ( -4.610 -2.662 6.003) 8.024 3.121 ( -6.787 -3.918 0.535) 7.855 3.526 ( 10.951 6.323 16.223) 20.569 3.818 ( -2.811 -1.623 -3.221) 4.573 3.892 ( 2.704 1.561 -4.601) 5.561 4.036 ( -6.315 -3.646 -5.109) 8.904 4.232 ( 22.053 12.732 -10.818) 27.667 4.459 ( 12.782 7.380 -7.550) 16.579 4.529 ( 16.840 9.723 -11.188) 22.434 4.822 ( 1.945 1.123 3.765) 4.384 5.155 ( 9.323 5.383 10.365) 14.944 5.163 ( 4.680 2.702 8.378) 9.970 5.339 ( 18.937 10.933 -1.696) 21.932 6.486 ( 13.994 8.080 -3.592) 16.554 6.607 ( 14.386 8.306 4.582) 17.231 6.624 ( 4.900 2.829 11.667) 12.966 7.143 ( -8.123 -4.690 -12.137) 15.339 7.386 ( 3.943 2.276 -8.001) 9.205 7.729 ( 3.030 1.749 17.061) 17.416 7.772 ( 5.269 3.042 3.657) 7.098 8.209 ( -4.737 -2.735 14.526) 15.521 8.713 ( 21.440 12.379 -17.469) 30.300 8.925 ( 22.023 12.715 3.593) 25.682 9.728 ( -9.079 -5.242 -19.125) 21.809 9.872 ( -2.984 -1.723 -12.738) 13.196 11.159 ( -10.167 -5.870 3.125) 12.149 11.212 ( -11.446 -6.608 2.390) 13.431 12.048 ( 6.944 4.009 -3.246) 8.650 12.184 ( 3.969 2.292 1.725) 4.897 12.488 ( 3.728 2.152 -2.215) 4.841 14.517 ( -3.973 -2.294 0.908) 4.677 14.669 ( -11.885 -6.862 -11.416) 17.851 16.184 ( 1.528 0.882 -1.398) 2.251 16.386 ( -22.693 -13.102 18.864) 32.287 17.646 ( 30.927 17.856 -0.327) 35.713 18.078 ( -0.337 -0.195 0.469) 0.609 21.436 ( 0.754 0.435 -8.089) 8.136 22.664 ( -1.248 -0.721 -7.276) 7.417 23.351 ( -8.952 -5.168 6.330) 12.121 ======================= Grid point 222 (41/80) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( 8.136 4.697 6.623) 11.495 2.350 ( 7.060 4.076 4.824) 9.472 2.528 ( 3.863 2.231 -5.738) 7.268 2.602 ( 3.516 2.030 3.218) 5.181 2.790 ( -5.222 -3.015 0.679) 6.068 2.824 ( -4.517 -2.608 2.510) 5.788 2.942 ( -5.505 -3.178 4.773) 7.949 2.952 ( -7.328 -4.231 0.357) 8.469 3.577 ( -2.873 -1.659 14.167) 14.550 3.775 ( -0.474 -0.274 -7.755) 7.774 3.963 ( 6.139 3.545 -1.804) 7.315 4.207 ( 14.551 8.401 -2.581) 17.000 4.540 ( -4.271 -2.466 10.358) 11.472 4.661 ( 4.591 2.651 3.352) 6.272 4.794 ( 5.919 3.417 -3.891) 7.864 4.877 ( 14.554 8.403 -3.987) 17.272 5.395 ( 10.027 5.789 -1.094) 11.630 5.398 ( 11.954 6.902 -5.665) 14.921 5.756 ( 16.480 9.515 3.407) 19.332 6.600 ( -1.247 -0.720 -2.101) 2.547 6.756 ( 2.678 1.546 5.590) 6.389 6.764 ( -3.504 -2.023 3.712) 5.491 6.945 ( -7.727 -4.461 -15.427) 17.821 7.328 ( -6.153 -3.552 8.383) 10.989 7.792 ( -1.838 -1.061 -0.848) 2.286 7.907 ( 9.512 5.492 2.409) 11.244 8.211 ( 6.010 3.470 3.048) 7.579 9.178 ( 14.087 8.133 -11.558) 19.954 9.414 ( 16.979 9.803 -2.199) 19.728 9.579 ( -1.424 -0.822 -7.854) 8.024 9.916 ( 9.322 5.382 -6.173) 12.409 10.885 ( -16.846 -9.726 1.434) 19.505 10.903 ( -11.319 -6.535 2.244) 13.262 12.184 ( 4.520 2.609 -1.063) 5.326 12.275 ( 3.707 2.140 0.019) 4.280 12.554 ( 1.693 0.978 -4.680) 5.072 14.383 ( -7.153 -4.130 8.091) 11.562 14.387 ( -10.979 -6.339 -10.881) 16.707 15.964 ( -13.536 -7.815 13.663) 20.760 16.264 ( 5.125 2.959 -7.001) 9.167 18.067 ( -0.639 -0.369 0.754) 1.054 18.274 ( 21.673 12.513 5.695) 25.666 21.442 ( 0.241 0.139 -12.180) 12.183 22.674 ( 2.416 1.395 -4.211) 5.052 23.113 ( -11.314 -6.532 5.556) 14.197 ======================= Grid point 223 (42/80) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( -3.857 -2.227 3.170) 5.467 2.461 ( 1.648 0.951 3.877) 4.319 2.623 ( -4.284 -2.474 5.595) 7.468 2.639 ( 4.811 2.778 -2.898) 6.266 2.682 ( -0.041 -0.024 0.597) 0.599 2.808 ( 0.981 0.566 1.115) 1.589 2.839 ( -0.721 -0.416 0.601) 1.027 2.854 ( 0.184 0.106 4.514) 4.519 3.472 ( -5.188 -2.995 11.434) 12.908 3.808 ( 3.419 1.974 -10.751) 11.453 4.242 ( 16.290 9.405 7.548) 20.268 4.275 ( -14.501 -8.372 13.891) 21.756 4.503 ( 9.598 5.541 -10.609) 15.342 4.682 ( -2.375 -1.371 8.903) 9.316 4.831 ( -0.734 -0.424 1.858) 2.042 5.276 ( 15.191 8.771 -9.805) 20.096 5.521 ( -1.309 -0.756 -5.828) 6.020 5.641 ( 9.011 5.202 -3.812) 11.081 6.066 ( 9.886 5.708 6.468) 13.120 6.471 ( -19.741 -11.398 -1.928) 22.877 6.485 ( -8.869 -5.121 -7.524) 12.708 6.693 ( -6.874 -3.969 6.556) 10.295 6.788 ( -5.306 -3.063 -10.182) 11.883 7.153 ( -8.880 -5.127 16.611) 19.521 7.768 ( -0.158 -0.091 -5.267) 5.271 8.083 ( 4.625 2.670 -1.636) 5.586 8.426 ( 11.373 6.566 -6.105) 14.483 9.233 ( -4.765 -2.751 -9.126) 10.656 9.665 ( 7.582 4.378 -10.237) 13.470 9.671 ( 1.459 0.842 1.331) 2.147 10.235 ( 5.135 2.965 4.001) 7.153 10.508 ( -6.015 -3.473 -1.231) 7.054 10.720 ( -1.718 -0.992 0.729) 2.113 12.255 ( 1.870 1.080 0.125) 2.163 12.339 ( 1.376 0.795 -1.125) 1.947 12.553 ( -1.912 -1.104 -6.088) 6.476 14.218 ( -6.458 -3.729 10.985) 13.277 14.223 ( -2.448 -1.413 -8.731) 9.177 15.774 ( -2.942 -1.699 11.225) 11.728 16.394 ( 5.488 3.169 -9.288) 11.244 18.054 ( -0.272 -0.157 1.137) 1.180 18.586 ( 4.918 2.839 7.241) 9.202 21.464 ( 1.625 0.938 -15.088) 15.204 22.721 ( -3.340 -1.928 0.491) 3.888 22.916 ( -0.245 -0.141 3.086) 3.099 ======================= Grid point 225 (43/80) ======================= q-point: (-0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( -12.832 -7.409 4.628) 15.523 2.332 ( -9.916 -5.725 8.080) 14.014 2.593 ( -3.393 -1.959 3.001) 4.936 2.694 ( 4.508 2.603 0.883) 5.280 2.708 ( 1.371 0.791 -3.702) 4.026 2.878 ( 5.112 2.951 0.224) 5.907 2.917 ( 5.661 3.269 0.768) 6.582 2.928 ( 4.256 2.457 6.177) 7.893 3.373 ( -3.077 -1.777 8.365) 9.089 3.844 ( -9.194 -5.308 3.469) 11.169 4.016 ( 1.114 0.643 -7.033) 7.150 4.463 ( -5.108 -2.949 2.015) 6.232 4.573 ( -6.618 -3.821 10.408) 12.912 4.693 ( 13.138 7.585 -10.886) 18.672 4.898 ( 5.233 3.021 3.989) 7.240 5.300 ( -15.372 -8.875 -2.045) 17.867 5.408 ( -6.638 -3.832 -14.216) 16.151 5.856 ( 9.940 5.739 0.004) 11.478 5.913 ( -27.615 -15.943 -6.446) 32.532 6.186 ( 0.031 0.018 10.068) 10.068 6.239 ( -10.095 -5.829 -11.375) 16.287 6.479 ( -11.902 -6.872 17.044) 21.895 6.767 ( 3.945 2.278 -5.467) 7.117 6.942 ( -8.122 -4.689 15.920) 18.477 7.774 ( 0.724 0.418 -7.037) 7.086 8.085 ( -4.971 -2.870 -1.189) 5.862 8.679 ( 8.368 4.831 -3.942) 10.436 9.069 ( -9.363 -5.406 -3.763) 11.448 9.502 ( -12.171 -7.027 -10.485) 17.534 9.732 ( -11.351 -6.553 0.065) 13.107 9.964 ( -3.283 -1.895 -10.866) 11.508 10.812 ( 16.846 9.726 2.774) 19.649 10.857 ( 11.063 6.387 2.292) 12.978 12.273 ( -0.671 -0.387 -0.249) 0.814 12.327 ( -2.202 -1.271 -2.212) 3.370 12.472 ( -4.667 -2.694 -4.621) 7.098 14.109 ( -2.698 -1.558 9.099) 9.617 14.288 ( 7.861 4.539 -5.712) 10.725 15.824 ( 7.017 4.051 11.202) 13.825 16.490 ( 2.446 1.412 -7.509) 8.023 18.062 ( 1.053 0.608 0.816) 1.464 18.505 ( -11.303 -6.526 4.789) 13.903 21.489 ( -0.373 -0.216 -14.224) 14.231 22.567 ( -5.099 -2.944 -0.008) 5.888 23.082 ( 10.243 5.914 4.023) 12.493 ======================= Grid point 226 (44/80) ======================= q-point: (-0.30 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( -15.789 -9.116 8.857) 20.269 2.084 ( -11.207 -6.470 14.028) 19.085 2.492 ( -4.270 -2.465 -2.566) 5.558 2.710 ( -1.094 -0.632 -6.861) 6.976 2.803 ( 2.866 1.655 4.188) 5.338 3.006 ( 5.245 3.028 2.532) 6.564 3.022 ( 4.239 2.447 5.304) 7.217 3.052 ( 5.747 3.318 1.989) 6.928 3.326 ( -1.820 -1.051 6.729) 7.049 3.527 ( -13.814 -7.975 0.914) 15.977 4.180 ( 7.772 4.487 -10.824) 14.061 4.244 ( -11.615 -6.706 -2.493) 13.641 4.403 ( -7.199 -4.156 8.609) 11.967 4.636 ( -19.697 -11.372 11.403) 25.442 4.980 ( 5.703 3.292 -14.633) 16.046 5.002 ( -25.855 -14.927 -20.405) 36.162 5.081 ( -18.278 -10.553 -22.573) 30.903 5.342 ( -9.151 -5.283 6.956) 12.650 5.982 ( -2.157 -1.245 -4.242) 4.919 6.071 ( -8.926 -5.154 12.904) 16.515 6.094 ( -4.535 -2.618 4.267) 6.755 6.148 ( -13.405 -7.740 19.483) 24.883 6.854 ( 1.193 0.689 11.939) 12.019 6.964 ( 12.661 7.310 1.102) 14.661 7.814 ( 3.003 1.734 -4.624) 5.780 7.845 ( -15.329 -8.850 1.425) 17.757 8.503 ( -24.467 -14.126 14.531) 31.770 8.914 ( -6.114 -3.530 -15.166) 16.729 9.316 ( -17.555 -10.136 4.171) 20.696 9.392 ( 6.345 3.663 -23.229) 24.357 10.072 ( 6.045 3.490 -16.390) 17.814 11.124 ( 11.028 6.367 2.959) 13.073 11.146 ( 11.942 6.895 4.021) 14.364 12.166 ( -8.030 -4.636 -5.429) 10.745 12.288 ( -1.944 -1.122 -0.402) 2.280 12.369 ( -3.441 -1.987 0.273) 3.983 14.098 ( 1.570 0.907 4.160) 4.538 14.551 ( 13.759 7.944 -3.872) 16.353 16.067 ( 12.912 7.455 12.900) 19.716 16.502 ( -1.166 -0.673 -3.615) 3.858 18.099 ( 1.884 1.088 0.225) 2.187 18.114 ( -21.073 -12.166 -0.700) 24.343 21.427 ( -4.503 -2.600 -7.967) 9.514 22.550 ( 3.062 1.768 -4.743) 5.916 23.316 ( 9.444 5.453 5.678) 12.295 ======================= Grid point 227 (45/80) ======================= q-point: (-0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( -15.100 -8.718 15.133) 23.087 1.823 ( -11.769 -6.795 19.624) 23.870 2.420 ( -1.828 -1.055 -7.823) 8.103 2.661 ( -3.017 -1.742 -10.138) 10.720 2.763 ( -7.162 -4.135 8.632) 11.954 3.059 ( -1.966 -1.135 9.760) 10.020 3.143 ( 3.546 2.047 6.338) 7.546 3.175 ( 4.754 2.745 3.420) 6.468 3.244 ( -2.105 -1.215 7.827) 8.196 3.268 ( -7.906 -4.565 -9.568) 13.225 3.997 ( -7.103 -4.101 -1.542) 8.345 4.160 ( -8.242 -4.758 3.911) 10.289 4.265 ( -14.438 -8.336 2.670) 16.884 4.339 ( -29.274 -16.901 -23.874) 41.383 4.401 ( 4.832 2.790 -4.788) 7.352 4.421 ( -25.779 -14.883 -14.921) 33.297 5.033 ( -4.877 -2.816 -0.204) 5.635 5.271 ( -3.845 -2.220 -17.283) 17.845 5.735 ( -15.754 -9.095 18.702) 26.090 5.851 ( -7.699 -4.445 5.528) 10.469 5.884 ( -4.791 -2.766 11.096) 12.398 6.094 ( -1.217 -0.703 2.197) 2.608 6.933 ( 2.065 1.192 4.323) 4.937 7.278 ( 10.144 5.857 -0.530) 11.726 7.481 ( -12.005 -6.931 9.096) 16.580 7.821 ( -28.045 -16.192 7.776) 33.304 7.926 ( 5.144 2.970 0.581) 5.969 8.671 ( -13.690 -7.904 -6.722) 17.177 8.977 ( -12.433 -7.178 5.039) 15.215 9.677 ( 15.131 8.736 -22.128) 28.194 10.183 ( 3.344 1.931 -17.121) 17.551 11.344 ( 7.950 4.590 2.511) 9.518 11.366 ( 7.335 4.235 4.480) 9.581 11.959 ( -9.150 -5.283 -6.922) 12.631 12.185 ( -6.190 -3.574 1.562) 7.317 12.358 ( 2.147 1.239 2.491) 3.514 14.170 ( 4.410 2.546 -1.627) 5.346 14.833 ( 7.799 4.503 -6.282) 10.980 16.318 ( 5.534 3.195 11.700) 13.332 16.451 ( -2.965 -1.712 -0.034) 3.424 17.689 ( -10.083 -5.821 -1.442) 11.732 18.136 ( 1.178 0.680 0.413) 1.421 21.314 ( -5.017 -2.896 -1.199) 5.916 22.655 ( 4.989 2.880 -8.800) 10.517 23.500 ( 6.398 3.694 5.925) 9.470 ======================= Grid point 228 (46/80) ======================= q-point: (-0.10 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( -8.339 -4.815 22.444) 24.423 1.499 ( -17.215 -9.939 21.135) 29.014 2.385 ( -2.854 -1.648 4.053) 5.224 2.527 ( -7.554 -4.361 13.517) 16.086 2.581 ( -3.693 -2.132 -12.581) 13.284 2.948 ( -3.229 -1.864 14.600) 15.069 3.180 ( 0.743 0.429 -17.214) 17.236 3.199 ( 2.764 1.596 8.871) 9.428 3.272 ( 3.187 1.840 1.961) 4.170 3.308 ( 2.976 1.718 2.578) 4.296 3.697 ( -22.627 -13.064 -26.701) 37.358 3.709 ( -21.820 -12.598 -28.582) 38.102 3.949 ( -0.236 -0.136 3.075) 3.087 4.008 ( -5.764 -3.328 3.415) 7.481 4.207 ( -4.163 -2.403 6.125) 7.786 4.459 ( -0.167 -0.096 -0.089) 0.212 4.639 ( -22.069 -12.742 -3.789) 25.764 5.345 ( 9.372 5.411 -3.374) 11.335 5.443 ( -8.780 -5.069 19.905) 22.338 5.684 ( -6.317 -3.647 9.264) 11.791 5.851 ( 0.996 0.575 -4.611) 4.752 6.081 ( 0.816 0.471 -2.911) 3.060 6.828 ( -7.982 -4.608 -5.019) 10.495 6.855 ( -36.139 -20.865 -19.251) 45.956 7.452 ( 6.892 3.979 20.445) 21.939 7.683 ( 5.779 3.337 18.197) 19.382 8.097 ( 4.813 2.779 6.458) 8.520 8.372 ( -7.045 -4.067 0.641) 8.160 8.717 ( -10.482 -6.052 5.647) 13.356 10.008 ( 12.484 7.207 -18.127) 23.160 10.223 ( 0.205 0.119 -17.166) 17.167 11.489 ( 4.587 2.648 2.385) 5.809 11.491 ( 3.696 2.134 4.393) 6.125 11.773 ( -6.498 -3.752 -7.387) 10.529 12.043 ( -5.465 -3.155 2.782) 6.896 12.455 ( 5.962 3.442 4.736) 8.356 14.286 ( 5.394 3.114 -6.523) 9.019 14.755 ( -15.429 -8.908 -12.308) 21.654 16.298 ( -2.384 -1.376 5.762) 6.385 16.379 ( -3.062 -1.768 2.384) 4.265 17.819 ( 17.560 10.138 5.910) 21.120 18.147 ( -0.265 -0.153 1.294) 1.329 21.186 ( -6.349 -3.665 3.256) 8.022 22.746 ( 2.631 1.519 -11.245) 11.648 23.608 ( 2.994 1.728 5.288) 6.318 ======================= Grid point 230 (47/80) ======================= q-point: ( 0.10 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 18.292 11.301 15.559) 26.541 1.738 ( 6.781 14.778 18.701) 24.781 2.417 ( 1.159 0.330 -9.482) 9.558 2.585 ( -2.081 5.576 -6.773) 9.017 2.735 ( 7.612 10.099 11.080) 16.813 3.019 ( 0.723 3.789 12.447) 13.031 3.138 ( -1.294 0.136 10.753) 10.832 3.207 ( -1.487 -4.092 3.615) 5.659 3.266 ( 0.041 -2.958 2.870) 4.122 3.386 ( 18.629 3.688 -13.113) 23.077 3.927 ( -1.276 3.659 -1.243) 4.070 3.993 ( -2.029 11.157 -1.804) 11.483 4.066 ( 6.696 31.638 -24.357) 40.486 4.110 ( 3.605 21.221 -13.294) 25.299 4.389 ( 11.219 1.017 -3.112) 11.687 4.442 ( 0.509 -1.326 -0.651) 1.563 4.915 ( 2.311 24.733 -5.230) 25.385 5.082 ( -10.254 -3.837 1.194) 11.013 5.437 ( -12.926 9.350 18.598) 24.503 5.873 ( 14.382 10.916 5.897) 18.994 6.041 ( 14.726 7.442 7.544) 18.142 6.313 ( 19.153 -0.778 -0.842) 19.187 6.918 ( 4.447 4.309 -3.397) 7.063 7.345 ( 6.327 4.532 -13.976) 15.997 7.401 ( 2.142 12.458 10.680) 16.548 7.704 ( 8.837 4.826 16.615) 19.428 8.035 ( 3.556 -8.019 3.194) 9.336 8.528 ( 3.030 17.159 -2.804) 17.649 8.725 ( -11.978 10.715 7.004) 17.531 9.857 ( 0.187 -15.434 -19.914) 25.195 10.145 ( -7.308 -1.038 -17.424) 18.923 11.393 ( -3.543 -6.742 2.868) 8.139 11.430 ( -1.619 -6.713 3.883) 7.922 11.874 ( 2.059 8.733 -6.667) 11.178 12.115 ( 0.273 5.974 3.105) 6.738 12.384 ( 0.061 -2.459 2.177) 3.284 14.364 ( 12.405 -8.037 -5.901) 15.915 14.862 ( -0.575 1.563 -9.870) 10.009 16.209 ( -7.142 -4.812 4.333) 9.641 16.613 ( 16.159 9.255 8.374) 20.418 17.479 ( -20.540 -3.077 3.369) 21.040 18.111 ( -2.372 0.511 0.860) 2.574 21.319 ( 5.952 4.721 -1.329) 7.712 22.703 ( -0.579 -4.400 -9.833) 10.788 23.543 ( -2.491 -5.437 5.831) 8.352 ======================= Grid point 231 (48/80) ======================= q-point: ( 0.20 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 15.765 9.121 11.008) 21.281 2.012 ( 10.022 10.801 12.642) 19.415 2.451 ( 1.544 2.360 -7.714) 8.213 2.581 ( -2.398 2.499 -5.375) 6.394 2.914 ( 4.301 1.548 5.104) 6.852 2.943 ( -5.066 -3.559 4.473) 7.638 3.066 ( -3.657 -6.414 4.525) 8.660 3.188 ( -3.347 -3.660 2.712) 5.652 3.366 ( 10.206 6.252 12.279) 17.147 3.855 ( 24.869 8.104 -7.693) 27.264 3.937 ( -3.224 4.261 -0.750) 5.396 3.973 ( -4.437 10.991 3.113) 12.255 4.151 ( -11.384 -8.353 -11.235) 18.044 4.457 ( 5.544 23.314 -13.749) 27.628 4.522 ( 7.852 27.544 -18.776) 34.247 4.805 ( 15.207 12.945 -2.352) 20.108 5.042 ( 4.261 4.517 12.456) 13.918 5.185 ( 2.180 11.465 3.774) 12.265 5.337 ( -4.689 13.010 10.498) 17.363 6.243 ( 18.247 5.457 -0.547) 19.054 6.411 ( 14.789 7.056 12.487) 20.601 6.631 ( 11.073 11.851 2.624) 16.430 7.049 ( 10.719 -7.849 -3.453) 13.727 7.313 ( 2.952 -11.285 -4.732) 12.588 7.437 ( -1.769 -2.670 4.935) 5.883 8.000 ( 0.947 12.451 6.498) 14.077 8.232 ( 18.475 12.040 6.193) 22.905 8.579 ( -11.592 7.668 1.243) 13.955 8.844 ( 11.932 21.135 -5.361) 24.856 9.708 ( -1.424 -12.621 -19.027) 22.876 9.990 ( -8.401 -0.449 -15.637) 17.756 11.223 ( -6.830 -9.612 2.662) 12.088 11.293 ( -5.916 -8.219 3.809) 10.819 12.008 ( 3.751 7.657 -4.748) 9.759 12.174 ( 1.003 4.796 2.117) 5.337 12.425 ( 4.546 0.251 -1.069) 4.676 14.455 ( 5.896 -7.374 -2.218) 9.698 14.761 ( -6.142 -8.249 -9.411) 13.940 15.980 ( -4.127 -20.029 1.702) 20.521 16.792 ( -10.144 2.509 23.681) 25.884 17.436 ( 10.622 24.376 -7.774) 27.703 18.097 ( -0.606 2.038 0.168) 2.133 21.437 ( 2.550 3.786 -6.279) 7.763 22.646 ( -0.253 -4.838 -8.073) 9.415 23.410 ( -5.426 -7.693 6.239) 11.294 ======================= Grid point 232 (49/80) ======================= q-point: ( 0.30 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( 10.441 5.623 8.683) 14.698 2.277 ( 8.475 7.919 5.905) 13.016 2.517 ( 1.761 4.504 -6.196) 7.860 2.582 ( 0.884 2.305 0.349) 2.493 2.819 ( -3.527 -4.751 1.506) 6.106 2.891 ( -6.068 -4.061 2.884) 7.850 2.955 ( -2.470 -4.291 4.778) 6.880 3.069 ( -6.561 -2.597 2.414) 7.458 3.488 ( 5.115 -7.142 3.953) 9.633 3.859 ( -6.613 3.662 2.667) 8.016 3.960 ( -1.120 -0.016 -2.393) 2.643 4.150 ( 5.321 18.708 -2.487) 19.608 4.431 ( 23.879 10.152 -2.663) 26.084 4.681 ( -0.082 9.949 -4.445) 10.897 4.819 ( -4.332 16.772 1.231) 17.366 4.986 ( -4.740 17.043 -1.300) 17.737 5.243 ( 6.458 2.751 0.154) 7.021 5.339 ( 14.581 12.676 5.961) 20.219 5.612 ( 12.130 14.053 0.496) 18.570 6.520 ( 8.242 -1.012 2.244) 8.602 6.663 ( 9.813 3.190 5.160) 11.536 6.870 ( -0.551 12.685 1.343) 12.768 7.008 ( -5.902 -6.974 -12.079) 15.144 7.252 ( 8.386 -22.340 14.952) 28.159 7.473 ( 7.102 1.119 -12.507) 14.427 8.110 ( 0.869 8.480 -1.839) 8.721 8.349 ( -13.364 16.524 10.400) 23.660 8.850 ( 26.606 5.739 -2.845) 27.366 9.311 ( 14.853 20.422 -3.660) 25.516 9.558 ( -2.584 -9.235 -13.530) 16.584 9.904 ( -1.087 3.621 -10.757) 11.402 10.959 ( -10.269 -14.086 1.772) 17.522 11.061 ( -10.846 -8.654 3.577) 14.329 12.142 ( 4.053 4.975 -2.336) 6.829 12.248 ( 2.347 3.630 0.073) 4.324 12.506 ( 4.116 -0.251 -3.560) 5.448 14.415 ( -1.918 -6.483 4.986) 8.401 14.531 ( -10.959 -6.029 -10.907) 16.596 15.713 ( 2.316 -28.009 -0.952) 28.120 16.625 ( -15.923 17.145 13.696) 27.112 17.893 ( 15.447 0.503 1.793) 15.558 18.190 ( 6.594 15.277 1.027) 16.671 21.492 ( -1.282 5.734 -10.452) 11.990 22.619 ( 2.544 -3.463 -5.890) 7.291 23.202 ( -8.404 -9.725 5.776) 14.091 ======================= Grid point 233 (50/80) ======================= q-point: ( 0.40 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.387 ( 4.041 1.611 4.340) 6.145 2.431 ( 3.334 3.266 2.560) 5.323 2.601 ( 2.973 4.176 -3.188) 6.037 2.654 ( 1.623 2.543 5.389) 6.176 2.691 ( -3.952 -5.670 0.393) 6.922 2.790 ( -0.361 -1.031 1.523) 1.874 2.861 ( -3.422 -1.349 3.321) 4.956 2.927 ( -6.740 -0.913 2.098) 7.118 3.470 ( 1.584 -7.763 5.429) 9.605 3.798 ( -3.064 2.623 -3.358) 5.248 4.100 ( 11.439 8.507 7.949) 16.322 4.411 ( 2.782 11.145 -2.374) 11.730 4.586 ( -13.626 6.696 7.917) 17.123 4.711 ( -3.675 1.639 2.113) 4.545 4.918 ( 5.253 11.062 7.636) 14.432 5.188 ( 5.403 18.568 -11.127) 22.311 5.406 ( 8.087 0.293 -5.289) 9.667 5.644 ( 6.504 9.827 -0.423) 11.792 5.941 ( 11.694 7.960 5.347) 15.123 6.522 ( -5.070 -5.039 2.733) 7.652 6.715 ( -7.749 -1.712 -14.337) 16.387 6.809 ( -8.394 -4.917 -11.086) 14.749 6.816 ( -6.384 -3.075 14.624) 16.250 7.205 ( -1.410 -3.492 8.008) 8.849 7.593 ( 10.939 -6.798 -9.458) 15.979 8.180 ( -4.666 8.947 -8.554) 13.228 8.402 ( 2.729 14.297 3.006) 14.862 9.216 ( 5.317 -1.850 -6.254) 8.415 9.517 ( 8.495 -1.266 -1.617) 8.739 9.657 ( 7.466 9.885 -6.386) 13.937 10.103 ( 13.395 11.053 0.390) 17.371 10.590 ( -12.784 -17.884 0.054) 21.983 10.787 ( -9.529 -6.609 2.088) 11.784 12.238 ( 2.469 2.774 -0.814) 3.802 12.313 ( 1.919 1.245 -1.005) 2.499 12.544 ( 1.168 -1.774 -5.581) 5.971 14.286 ( -6.573 -3.866 6.352) 9.925 14.321 ( -7.397 -0.414 -7.159) 10.302 15.537 ( 8.053 -24.232 -0.686) 25.544 16.603 ( -9.209 20.262 5.202) 22.857 17.973 ( 4.641 -8.153 2.498) 9.709 18.520 ( 8.915 10.181 5.682) 14.677 21.523 ( -2.616 7.989 -13.854) 16.205 22.675 ( 5.627 -1.248 -2.452) 6.263 22.949 ( -7.902 -9.408 4.239) 12.997 ======================= Grid point 234 (51/80) ======================= q-point: (-0.50 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( -8.809 -3.945 3.137) 10.149 2.446 ( -6.104 -1.862 4.748) 7.954 2.603 ( 1.661 0.504 4.232) 4.574 2.667 ( -0.068 -0.165 -0.992) 1.008 2.703 ( 0.259 1.495 -0.308) 1.549 2.816 ( 4.185 0.614 0.606) 4.273 2.857 ( 1.331 1.894 1.760) 2.908 2.905 ( 3.463 4.209 4.227) 6.897 3.399 ( -1.822 -4.363 7.432) 8.809 3.837 ( 5.538 1.091 -9.772) 11.284 4.207 ( -20.840 3.153 11.612) 24.065 4.411 ( 5.085 0.860 7.398) 9.018 4.585 ( 5.578 2.442 1.137) 6.195 4.726 ( -0.235 11.009 -4.786) 12.006 4.971 ( -8.134 10.083 9.412) 16.013 5.340 ( -2.203 -9.006 -9.180) 13.047 5.512 ( -2.338 8.419 -6.659) 10.986 5.823 ( 7.320 10.710 1.922) 13.114 6.109 ( 3.468 -4.514 9.869) 11.393 6.183 ( -21.573 -14.838 -5.430) 26.740 6.464 ( -15.117 0.410 -12.139) 19.392 6.620 ( -5.436 -7.629 1.474) 9.483 6.754 ( -4.525 8.076 5.095) 10.566 7.097 ( -8.815 1.877 6.960) 11.387 7.703 ( 7.050 -5.087 -9.148) 12.620 8.149 ( -5.370 2.936 -6.295) 8.780 8.629 ( 6.275 11.096 -3.187) 13.140 9.130 ( -4.761 -6.941 -4.178) 9.397 9.574 ( -4.173 -7.437 -2.809) 8.979 9.804 ( -0.166 6.280 -7.373) 9.686 10.074 ( -15.137 -14.338 1.637) 20.914 10.567 ( 18.253 4.711 0.608) 18.861 10.743 ( 8.196 3.344 1.999) 9.075 12.286 ( 0.318 2.103 -0.412) 2.166 12.325 ( -0.115 -2.094 -1.635) 2.659 12.505 ( -2.674 -3.389 -5.901) 7.311 14.174 ( -3.905 0.445 8.453) 9.322 14.274 ( -0.559 5.806 -6.952) 9.075 15.525 ( 14.836 -17.287 0.881) 22.797 16.667 ( -6.780 18.249 2.415) 19.616 17.966 ( 4.712 -8.411 2.511) 9.963 18.606 ( -4.630 -0.929 5.648) 7.362 21.556 ( -3.235 7.394 -15.146) 17.162 22.618 ( -5.981 -6.823 0.595) 9.093 22.939 ( 10.453 1.648 2.670) 10.914 ======================= Grid point 235 (52/80) ======================= q-point: (-0.40 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( -14.964 -2.318 6.537) 16.493 2.245 ( -12.392 -2.747 9.410) 15.801 2.557 ( -5.327 -1.508 0.379) 5.549 2.686 ( 1.552 -2.154 -4.388) 5.128 2.772 ( 4.874 3.700 1.508) 6.302 2.915 ( 4.517 0.768 2.178) 5.073 2.938 ( 6.053 0.802 3.267) 6.925 3.030 ( 4.550 5.137 3.924) 7.905 3.348 ( -1.020 -0.534 5.786) 5.899 3.847 ( -22.397 6.668 4.870) 23.870 4.011 ( 11.680 -1.896 -11.878) 16.766 4.275 ( -5.679 -10.747 0.536) 12.167 4.633 ( -14.387 -1.725 7.207) 16.183 4.792 ( -5.801 3.572 -1.797) 7.046 4.972 ( -0.879 2.014 2.429) 3.275 5.106 ( -6.696 -5.273 -9.431) 12.711 5.355 ( -18.438 -1.130 -13.199) 22.703 5.588 ( -25.321 -14.023 -4.137) 29.239 5.935 ( -3.927 -22.353 18.321) 29.167 6.083 ( 0.208 14.469 -4.247) 15.081 6.266 ( -10.170 7.280 -2.177) 12.695 6.503 ( -11.344 7.503 10.807) 17.372 6.808 ( 3.178 6.719 7.787) 10.765 6.986 ( -5.646 4.805 0.874) 7.465 7.724 ( 2.408 -7.141 -8.611) 11.443 8.029 ( -10.100 -0.365 -1.771) 10.261 8.692 ( -8.884 -6.101 11.884) 16.043 9.018 ( -2.191 1.333 -13.276) 13.521 9.277 ( -11.684 -14.091 -10.031) 20.873 9.590 ( -15.330 -5.128 -1.040) 16.198 9.978 ( 6.208 0.942 -14.988) 16.250 10.926 ( 17.154 3.482 2.258) 17.649 11.007 ( 12.704 6.607 4.199) 14.922 12.238 ( -5.212 -3.889 -3.381) 7.329 12.309 ( -0.830 0.076 -0.623) 1.041 12.405 ( -4.072 -2.894 -2.932) 5.792 14.157 ( -1.999 6.297 5.965) 8.902 14.425 ( 9.102 8.350 -5.689) 13.599 15.701 ( 21.282 -11.029 2.739) 24.126 16.706 ( -7.991 14.910 5.433) 17.768 17.963 ( 4.387 -10.268 1.555) 11.274 18.370 ( -16.336 -6.312 1.492) 17.576 21.525 ( -6.490 2.761 -11.762) 13.715 22.521 ( 0.669 -1.063 -2.954) 3.210 23.173 ( 12.129 3.314 4.930) 13.505 ======================= Grid point 236 (53/80) ======================= q-point: (-0.30 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( -19.053 2.871 10.707) 22.043 1.998 ( -13.191 -1.895 15.415) 20.377 2.458 ( -3.843 -0.995 -5.151) 6.503 2.660 ( -0.695 -3.903 -7.321) 8.326 2.850 ( -2.256 2.954 5.102) 6.312 2.992 ( 5.874 -2.156 4.803) 7.888 3.059 ( 6.743 0.998 3.033) 7.461 3.150 ( 3.688 4.240 3.718) 6.739 3.316 ( -5.041 0.337 8.335) 9.747 3.550 ( -19.866 9.782 -3.822) 22.472 4.064 ( -6.594 -7.882 -2.104) 10.490 4.230 ( 5.594 -3.631 -8.475) 10.784 4.246 ( -6.141 -12.289 5.560) 14.821 4.569 ( -19.293 6.919 6.325) 21.450 4.688 ( -25.673 -14.660 -19.810) 35.587 4.790 ( -30.925 -14.460 -21.406) 40.295 5.020 ( 0.196 1.245 -2.593) 2.883 5.329 ( -10.541 -3.128 -1.701) 11.126 5.637 ( -1.643 -20.848 19.519) 28.607 6.038 ( -11.257 6.630 -3.097) 13.426 6.232 ( -13.120 8.510 14.142) 21.084 6.341 ( -17.012 18.491 4.921) 25.603 6.914 ( 1.606 3.968 6.443) 7.735 7.137 ( 13.582 8.839 1.374) 16.263 7.576 ( -7.707 -12.359 -1.776) 14.673 7.924 ( -2.359 6.853 0.665) 7.279 8.246 ( -29.462 -9.689 11.160) 32.961 8.867 ( -15.817 -2.210 -9.656) 18.663 8.970 ( -4.538 -19.927 0.900) 20.457 9.565 ( 8.077 8.885 -19.337) 22.762 10.088 ( 6.455 -2.181 -16.412) 17.770 11.209 ( 12.055 2.518 2.567) 12.580 11.259 ( 9.984 4.008 4.566) 11.687 12.067 ( -8.759 -4.653 -5.919) 11.550 12.239 ( -4.413 -4.144 1.222) 6.176 12.358 ( -1.073 2.028 0.106) 2.297 14.227 ( -0.206 11.240 0.047) 11.242 14.703 ( 12.361 6.297 -5.293) 14.848 15.997 ( 21.134 -6.494 4.253) 22.514 16.697 ( -8.813 12.862 10.932) 19.043 17.749 ( -12.908 -20.495 -2.692) 24.370 18.129 ( -2.975 -0.958 -0.419) 3.154 21.418 ( -6.988 1.062 -5.601) 9.018 22.594 ( 5.138 2.649 -7.159) 9.202 23.393 ( 9.573 2.376 6.016) 11.553 ======================= Grid point 241 (54/80) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( 10.123 8.854 8.623) 15.976 2.229 ( 7.496 10.850 7.973) 15.411 2.534 ( 2.158 5.478 -2.199) 6.285 2.625 ( -2.848 1.870 -4.452) 5.606 2.820 ( -3.021 -6.988 1.529) 7.765 2.931 ( -1.419 -2.469 3.692) 4.663 2.943 ( -1.995 -4.181 5.082) 6.877 3.100 ( -1.446 -5.121 3.579) 6.413 3.367 ( 1.623 -3.534 2.113) 4.426 3.959 ( -5.638 -5.371 -5.849) 9.739 4.059 ( -0.673 8.884 1.363) 9.013 4.096 ( 18.918 11.180 -0.536) 21.981 4.380 ( -3.873 23.998 4.199) 24.668 4.835 ( -4.739 9.775 -8.837) 14.004 5.009 ( 15.650 11.881 -3.030) 19.881 5.112 ( 3.559 15.341 -11.171) 19.308 5.205 ( 9.132 19.922 -0.684) 21.926 5.440 ( -17.866 15.669 17.849) 29.721 5.557 ( 9.366 8.005 3.267) 12.747 6.332 ( 14.573 3.994 -4.090) 15.654 6.488 ( 12.856 0.628 8.883) 15.639 6.758 ( 15.977 -11.587 7.059) 20.960 6.987 ( 6.205 -3.937 7.290) 10.351 7.022 ( 0.548 6.581 -7.527) 10.013 7.525 ( -7.220 4.892 -10.959) 14.005 8.099 ( 8.135 4.530 -3.009) 9.786 8.591 ( 10.223 14.727 11.430) 21.261 8.786 ( -17.196 12.952 -2.887) 21.721 9.234 ( 14.492 14.416 -7.014) 21.611 9.533 ( -0.798 0.025 -10.129) 10.161 9.965 ( -3.710 -1.811 -13.587) 14.200 10.969 ( -8.173 -15.851 1.892) 17.934 11.093 ( -4.879 -11.884 4.793) 13.711 12.161 ( 0.709 7.018 -3.493) 7.871 12.273 ( -0.351 4.620 -0.728) 4.691 12.424 ( 4.433 0.029 -2.555) 5.117 14.315 ( 5.506 -6.128 3.610) 8.995 14.567 ( -0.975 -9.438 -8.651) 12.840 15.548 ( -13.252 -20.692 -2.064) 24.658 16.896 ( 2.667 6.004 18.198) 19.347 17.767 ( -1.609 5.236 -0.451) 5.497 18.260 ( 3.567 15.578 -0.350) 15.985 21.551 ( 3.123 7.406 -9.934) 12.779 22.541 ( 0.764 -4.724 -5.892) 7.591 23.215 ( -5.682 -11.557 5.493) 14.000 ======================= Grid point 242 (55/80) ======================= q-point: ( 0.30 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( 7.106 4.729 5.361) 10.079 2.414 ( 3.516 5.222 2.557) 6.795 2.615 ( 0.588 4.015 -3.316) 5.240 2.636 ( 1.797 1.140 1.953) 2.888 2.705 ( -3.048 -3.702 2.572) 5.442 2.803 ( -3.452 -3.864 1.444) 5.379 2.912 ( -2.960 -1.251 4.900) 5.859 3.014 ( -3.913 -1.998 2.579) 5.094 3.323 ( 2.203 -8.574 -1.609) 8.998 3.953 ( 1.299 4.779 6.268) 7.988 4.008 ( -2.603 6.351 2.515) 7.310 4.548 ( -0.949 15.908 -1.507) 16.007 4.666 ( 21.216 12.611 5.363) 25.257 4.768 ( -6.182 1.325 -0.864) 6.381 5.157 ( -19.629 15.599 17.724) 30.705 5.237 ( 6.893 0.203 -11.948) 13.795 5.449 ( 3.461 17.127 0.099) 17.474 5.557 ( 7.654 13.800 -1.694) 15.871 5.829 ( 10.806 7.738 4.643) 14.079 6.519 ( 2.564 -0.567 -0.239) 2.637 6.636 ( 8.769 -17.685 14.036) 24.221 6.779 ( 1.962 -0.864 -6.897) 7.222 6.914 ( 0.512 -5.416 -12.724) 13.839 7.231 ( -3.189 15.178 -3.282) 15.853 7.487 ( 0.557 -0.423 -8.236) 8.265 8.254 ( 4.100 7.865 -8.170) 12.059 8.629 ( -11.272 8.558 -10.146) 17.414 9.003 ( 18.932 9.536 12.444) 24.581 9.407 ( 1.348 -3.487 -3.989) 5.467 9.664 ( 4.358 13.419 -3.825) 14.618 10.013 ( 8.363 7.020 -4.395) 11.770 10.610 ( -12.137 -20.116 0.029) 23.493 10.857 ( -8.158 -11.773 4.195) 14.925 12.234 ( 1.431 4.035 -1.986) 4.719 12.313 ( 0.391 2.450 -1.949) 3.156 12.489 ( 3.122 -1.028 -4.756) 5.782 14.301 ( 0.010 -4.118 6.947) 8.076 14.462 ( -6.253 -0.407 -10.456) 12.190 15.197 ( -0.474 -23.212 -6.584) 24.132 16.953 ( -6.859 15.563 15.537) 23.036 17.775 ( 4.816 -9.758 3.850) 11.543 18.510 ( 6.013 13.470 2.718) 14.999 21.663 ( -0.786 10.552 -12.618) 16.468 22.550 ( 5.044 -2.645 -4.122) 7.030 22.975 ( -7.655 -12.561 3.971) 15.236 ======================= Grid point 243 (56/80) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( -2.366 -0.124 1.509) 2.809 2.483 ( 0.542 1.877 1.338) 2.368 2.579 ( -0.411 -2.982 2.870) 4.159 2.642 ( 2.109 -1.500 0.052) 2.589 2.713 ( 0.860 3.273 2.351) 4.121 2.793 ( -1.023 -0.380 1.476) 1.836 2.859 ( 0.956 0.470 5.224) 5.331 2.948 ( -3.760 3.984 0.748) 5.529 3.296 ( 4.539 -8.926 -0.252) 10.017 3.893 ( -7.824 6.853 2.692) 10.744 4.265 ( 14.280 7.040 10.174) 18.894 4.524 ( -2.379 -9.602 1.460) 10.000 4.667 ( -16.667 13.239 6.425) 22.233 4.911 ( -7.475 13.631 2.897) 15.813 5.164 ( 1.873 12.264 12.626) 17.701 5.260 ( 1.223 -6.539 -9.608) 11.686 5.708 ( -4.774 17.691 -5.527) 19.139 5.727 ( 12.621 6.336 4.365) 14.781 5.987 ( 3.863 -7.330 8.998) 12.232 6.355 ( -11.159 -10.724 -0.898) 15.503 6.549 ( -5.402 -7.658 -0.317) 9.377 6.764 ( -1.523 2.869 -8.191) 8.812 6.853 ( -6.296 1.538 -10.795) 12.591 7.343 ( -0.689 10.602 -2.826) 10.994 7.476 ( 1.870 -2.606 -7.556) 8.209 8.332 ( -7.218 7.010 -14.059) 17.289 8.631 ( 4.754 6.565 -7.541) 11.071 9.155 ( -5.222 -2.502 6.751) 8.894 9.517 ( 6.161 1.366 1.204) 6.424 9.849 ( 6.256 8.790 -2.601) 11.098 10.115 ( -7.990 -17.741 3.828) 19.831 10.358 ( 7.355 2.799 -2.198) 8.171 10.652 ( 0.448 -6.003 2.029) 6.352 12.289 ( 1.293 2.051 -1.791) 3.014 12.323 ( -0.719 0.096 -1.980) 2.108 12.500 ( -0.132 -2.135 -5.838) 6.217 14.247 ( -3.526 -0.031 7.448) 8.241 14.385 ( -4.690 6.613 -9.514) 12.500 15.084 ( 12.353 -20.380 -7.248) 24.909 16.992 ( -8.586 18.181 11.514) 23.169 17.754 ( 6.779 -13.158 6.116) 16.016 18.659 ( -0.170 3.830 4.450) 5.874 21.725 ( -4.597 10.499 -14.264) 18.298 22.618 ( 0.179 -4.750 -0.970) 4.852 22.782 ( 3.660 -5.758 1.720) 7.036 ======================= Grid point 245 (57/80) ======================= q-point: (-0.50 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( -9.480 -0.247 4.516) 10.504 2.417 ( -7.766 -0.810 4.167) 8.850 2.617 ( 0.523 0.697 3.047) 3.169 2.650 ( -0.835 -1.438 -3.029) 3.455 2.717 ( 0.904 -0.134 1.208) 1.515 2.818 ( 6.648 -0.351 0.948) 6.724 2.907 ( 0.970 2.335 4.390) 5.066 2.994 ( 3.551 3.853 3.163) 6.120 3.305 ( 4.344 -3.855 0.792) 5.861 3.874 ( 0.269 3.254 -2.048) 3.854 4.251 ( -5.044 -11.730 0.916) 12.802 4.392 ( -25.936 12.620 9.221) 30.282 4.651 ( 7.621 0.253 8.717) 11.581 4.917 ( -3.840 -3.163 -0.307) 4.985 5.072 ( -7.161 5.993 -9.552) 13.357 5.278 ( -8.117 7.784 6.300) 12.890 5.627 ( -10.969 -3.016 -2.116) 11.571 5.770 ( -6.569 -18.351 13.411) 23.659 5.864 ( -19.267 -13.952 -4.136) 24.145 6.199 ( 7.351 21.599 2.215) 22.923 6.479 ( -1.591 1.756 -2.386) 3.363 6.631 ( -10.082 7.159 -6.987) 14.203 6.905 ( 3.169 2.421 -1.329) 4.204 7.259 ( -18.090 11.491 2.057) 21.530 7.555 ( 8.479 -9.264 -12.816) 17.943 8.219 ( -9.888 3.681 -8.741) 13.702 8.763 ( -0.355 1.234 -4.395) 4.579 8.985 ( -5.487 -7.276 1.098) 9.180 9.415 ( -9.441 -5.538 -1.603) 11.062 9.789 ( -14.163 -9.329 4.897) 17.652 9.936 ( -1.442 3.791 -10.524) 11.278 10.612 ( 20.735 0.520 0.101) 20.742 10.828 ( 14.026 3.769 4.321) 15.153 12.271 ( -2.890 -2.717 -2.114) 4.495 12.324 ( -0.505 0.748 -1.940) 2.140 12.451 ( -2.911 -0.665 -4.924) 5.759 14.229 ( -0.187 4.223 6.664) 7.892 14.426 ( 0.828 7.662 -8.860) 11.743 15.212 ( 20.668 -11.530 -5.400) 24.274 16.988 ( -9.177 10.822 13.167) 19.357 17.767 ( 7.103 -8.650 4.054) 11.904 18.562 ( -11.295 -3.014 2.989) 12.067 21.690 ( -8.125 3.897 -13.575) 16.293 22.510 ( -1.726 -2.493 -2.420) 3.879 22.967 ( 14.032 1.025 3.348) 14.462 ======================= Grid point 253 (58/80) ======================= q-point: ( 0.30 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( 2.806 3.484 0.931) 4.570 2.492 ( 1.529 3.516 1.418) 4.088 2.571 ( -1.063 -3.103 0.747) 3.365 2.607 ( -3.117 -4.304 2.002) 5.679 2.749 ( -0.931 2.590 -0.200) 2.760 2.777 ( 3.327 1.874 3.869) 5.436 2.865 ( -2.448 -3.418 5.556) 6.967 3.031 ( 2.267 3.204 0.572) 3.966 3.172 ( -3.404 -5.915 -1.402) 6.967 4.052 ( 11.540 5.377 7.709) 14.883 4.194 ( -8.708 10.804 4.880) 14.709 4.452 ( -4.339 -16.085 7.472) 18.259 4.905 ( 12.232 10.503 3.787) 16.562 5.027 ( 1.351 15.806 1.952) 15.984 5.144 ( 3.750 -5.699 -0.982) 6.892 5.447 ( -2.988 -0.140 10.076) 10.511 5.515 ( -3.582 7.165 11.945) 14.383 5.863 ( 0.220 -6.183 1.224) 6.307 5.973 ( -0.326 12.026 -4.710) 12.920 6.323 ( 8.946 0.475 2.552) 9.315 6.496 ( 1.882 -3.410 -2.654) 4.713 6.761 ( -6.846 -5.855 -14.156) 16.779 6.942 ( 11.392 9.606 -11.429) 18.779 7.269 ( -11.068 -9.275 -13.345) 19.662 7.615 ( 6.553 8.708 0.956) 10.940 8.427 ( 6.500 8.824 -13.558) 17.434 8.648 ( -6.659 -5.799 -18.162) 20.195 9.180 ( 7.931 6.765 15.647) 18.801 9.500 ( 1.773 12.083 3.193) 12.623 9.812 ( -4.401 -1.353 3.433) 5.743 10.030 ( 2.018 -9.378 -1.141) 9.660 10.364 ( -1.182 3.983 -2.551) 4.875 10.605 ( -5.895 -12.578 2.936) 14.198 12.298 ( 0.504 2.295 -2.354) 3.326 12.330 ( -0.095 -0.607 -2.650) 2.720 12.481 ( 0.594 0.244 -5.581) 5.618 14.264 ( 1.062 0.041 6.693) 6.777 14.517 ( 3.673 5.478 -10.178) 12.129 14.811 ( -8.873 -14.429 -9.213) 19.283 17.235 ( 5.822 11.874 13.551) 18.935 17.554 ( -5.481 -10.811 8.377) 14.734 18.687 ( 1.900 4.237 3.573) 5.859 21.846 ( 2.766 5.780 -13.679) 15.105 22.552 ( 3.025 3.645 -1.591) 4.997 22.731 ( -6.345 -10.729 1.157) 12.518 ======================= Grid point 327 (59/80) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 0.000 0.000 15.089) 15.089 1.584 ( 0.000 -0.000 15.089) 15.089 2.234 ( 0.000 0.000 -11.120) 11.120 2.234 ( 0.000 0.000 -11.120) 11.120 2.705 ( 0.000 -0.000 5.665) 5.665 2.914 ( 0.000 0.000 -14.220) 14.220 2.914 ( 0.000 0.000 -14.220) 14.220 2.946 ( 0.000 0.000 -8.103) 8.103 3.313 ( 0.000 0.000 11.038) 11.038 3.372 ( 0.000 0.000 1.121) 1.121 3.372 ( 0.000 0.000 1.121) 1.121 3.392 ( 0.000 0.000 5.119) 5.119 3.992 ( 0.000 0.000 1.707) 1.707 3.992 ( 0.000 0.000 1.707) 1.707 4.384 ( 0.000 0.000 30.461) 30.461 4.454 ( 0.000 0.000 0.828) 0.828 4.454 ( 0.000 0.000 0.828) 0.828 5.174 ( 0.000 0.000 -41.179) 41.179 5.637 ( 0.000 0.000 8.206) 8.206 5.780 ( -0.000 0.000 7.762) 7.762 5.780 ( 0.000 0.000 7.762) 7.762 6.017 ( 0.000 0.000 -6.304) 6.304 6.017 ( 0.000 0.000 -6.304) 6.304 6.626 ( 0.000 -0.000 -3.341) 3.341 8.115 ( 0.000 0.000 1.278) 1.278 8.127 ( 0.000 0.000 21.104) 21.104 8.127 ( 0.000 0.000 21.104) 21.104 8.480 ( 0.000 0.000 -6.766) 6.766 8.480 ( 0.000 0.000 -6.766) 6.766 9.913 ( 0.000 0.000 -8.869) 8.869 9.913 ( 0.000 0.000 -8.869) 8.869 11.561 ( 0.000 0.000 -3.437) 3.437 11.596 ( 0.000 0.000 1.462) 1.462 11.596 ( -0.000 0.000 1.462) 1.462 12.027 ( 0.000 0.000 1.618) 1.618 12.630 ( 0.000 0.000 1.732) 1.732 14.264 ( -0.000 0.000 -4.021) 4.021 14.264 ( 0.000 -0.000 -4.021) 4.021 16.370 ( 0.000 0.000 1.523) 1.523 16.370 ( 0.000 0.000 1.523) 1.523 18.159 ( 0.000 -0.000 0.863) 0.863 18.159 ( 0.000 -0.000 0.863) 0.863 21.200 ( 0.000 0.000 3.812) 3.812 22.586 ( 0.000 0.000 -5.548) 5.548 23.707 ( 0.000 -0.000 1.629) 1.629 ======================= Grid point 328 (60/80) ======================= q-point: ( 0.10 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 12.249 7.072 16.427) 21.677 1.748 ( 9.990 5.768 8.943) 14.596 2.214 ( 0.549 0.317 -7.166) 7.194 2.299 ( 3.346 1.932 -12.194) 12.791 2.777 ( 5.800 3.349 4.343) 7.982 3.062 ( 13.473 7.778 -8.994) 17.970 3.155 ( 19.335 11.163 -8.107) 23.753 3.203 ( 17.631 10.179 -13.334) 24.336 3.280 ( -2.728 -1.575 5.093) 5.988 3.335 ( -1.369 -0.790 2.762) 3.182 3.355 ( -1.251 -0.722 0.072) 1.446 3.356 ( 0.020 0.012 7.013) 7.013 4.038 ( 2.457 1.419 3.588) 4.575 4.259 ( 2.887 1.667 22.811) 23.053 4.315 ( 6.822 3.939 -5.141) 9.407 4.411 ( -0.570 -0.329 -0.038) 0.660 4.450 ( -2.078 -1.200 0.809) 2.532 5.080 ( -0.371 -0.214 -17.510) 17.516 5.667 ( -0.652 -0.377 11.531) 11.555 5.823 ( 8.256 4.767 4.114) 10.383 5.938 ( 9.635 5.563 -0.558) 11.139 6.190 ( 10.555 6.094 -8.053) 14.608 6.448 ( 34.751 20.064 -5.737) 40.535 6.736 ( 9.290 5.364 -3.388) 11.250 7.768 ( -15.209 -8.781 15.028) 23.114 8.143 ( -1.947 -1.124 3.109) 3.837 8.155 ( -8.152 -4.707 -0.560) 9.430 8.462 ( 9.244 5.337 14.322) 17.862 8.675 ( 5.802 3.350 -1.567) 6.881 9.772 ( -11.822 -6.825 -13.884) 19.471 9.858 ( -3.449 -1.991 -6.495) 7.619 11.510 ( -3.588 -2.072 -0.287) 4.153 11.565 ( -2.987 -1.725 0.989) 3.588 11.665 ( 5.079 2.932 -1.051) 5.958 12.085 ( 4.237 2.446 1.801) 5.214 12.506 ( -7.475 -4.315 1.393) 8.743 14.317 ( 2.556 1.476 -7.900) 8.433 14.494 ( 15.905 9.183 -1.328) 18.413 16.342 ( -1.434 -0.828 3.963) 4.295 16.467 ( 9.356 5.402 -0.828) 10.835 17.872 ( -22.962 -13.257 2.447) 26.627 18.137 ( -1.211 -0.699 1.605) 2.129 21.261 ( 4.021 2.322 1.722) 4.952 22.581 ( -0.441 -0.255 -5.136) 5.161 23.681 ( -2.314 -1.336 1.688) 3.160 ======================= Grid point 329 (61/80) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 10.610 6.126 1.912) 12.400 2.024 ( 12.582 7.264 11.579) 18.579 2.260 ( 3.418 1.973 -0.939) 4.057 2.384 ( 4.013 2.317 -9.551) 10.616 2.929 ( 6.099 3.521 2.115) 7.353 3.126 ( -7.497 -4.328 4.233) 9.636 3.242 ( -4.525 -2.612 1.530) 5.444 3.257 ( -4.933 -2.848 -0.859) 5.761 3.465 ( 20.194 11.659 -12.810) 26.605 3.488 ( 8.586 4.957 5.704) 11.438 3.755 ( 25.881 14.943 -4.131) 30.170 3.772 ( 27.898 16.107 -3.834) 32.441 4.009 ( -4.326 -2.498 5.053) 7.105 4.107 ( -10.595 -6.117 -8.571) 14.938 4.171 ( -4.331 -2.500 21.646) 22.216 4.519 ( 9.465 5.464 -5.301) 12.146 4.872 ( 21.039 12.147 -0.036) 24.294 5.156 ( 5.820 3.360 -1.620) 6.913 5.602 ( -4.273 -2.467 15.860) 16.610 6.108 ( 13.725 7.924 -1.874) 15.959 6.231 ( 14.947 8.630 -3.950) 17.706 6.460 ( 12.938 7.470 -5.812) 16.030 7.002 ( 11.450 6.611 -4.541) 13.979 7.164 ( 8.027 4.635 -5.448) 10.752 7.600 ( 15.038 8.682 12.854) 21.604 7.979 ( -4.956 -2.861 -3.166) 6.540 8.075 ( -1.726 -0.997 -4.725) 5.128 8.705 ( -3.779 -2.182 10.928) 11.767 8.730 ( 13.716 7.919 17.043) 23.266 9.477 ( -11.297 -6.522 -22.307) 25.841 9.763 ( -4.531 -2.616 -4.976) 7.220 11.392 ( -6.778 -3.913 0.343) 7.834 11.453 ( -6.952 -4.014 0.515) 8.045 11.819 ( 8.029 4.636 -0.753) 9.302 12.174 ( 2.836 1.637 2.996) 4.438 12.405 ( -0.644 -0.372 -0.837) 1.120 14.379 ( 2.703 1.561 -9.830) 10.313 14.701 ( -0.617 -0.356 -2.208) 2.320 16.299 ( -2.372 -1.369 6.214) 6.791 16.840 ( 14.574 8.414 -11.020) 20.115 17.314 ( -14.506 -8.375 15.681) 22.945 18.109 ( -1.113 -0.642 1.323) 1.844 21.327 ( 1.173 0.677 -1.519) 2.035 22.562 ( -1.167 -0.674 -4.771) 4.957 23.594 ( -5.411 -3.124 1.577) 6.444 ======================= Grid point 330 (62/80) ======================= q-point: ( 0.30 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 8.975 5.182 -4.048) 11.126 2.270 ( 8.515 4.916 5.712) 11.371 2.362 ( 5.030 2.904 5.318) 7.875 2.497 ( 6.093 3.518 -3.501) 7.859 2.938 ( -6.969 -4.023 0.703) 8.078 2.987 ( -3.798 -2.193 1.187) 4.543 3.117 ( -6.931 -4.001 -0.856) 8.049 3.141 ( -4.365 -2.520 2.355) 5.563 3.651 ( 5.674 3.276 -6.016) 8.895 3.797 ( -3.070 -1.773 0.110) 3.547 3.962 ( -0.662 -0.382 9.618) 9.648 4.009 ( 18.390 10.618 -11.987) 24.385 4.119 ( 3.147 1.817 16.114) 16.519 4.374 ( 24.132 13.933 3.625) 28.100 4.429 ( 23.640 13.648 1.879) 27.361 4.761 ( 9.863 5.694 -6.332) 13.030 5.172 ( 5.873 3.391 -4.994) 8.422 5.445 ( 18.147 10.477 5.564) 21.680 5.486 ( -5.225 -3.016 17.944) 18.931 6.341 ( 5.185 2.993 -8.800) 10.643 6.560 ( 11.945 6.897 -8.671) 16.292 6.796 ( 15.091 8.713 1.581) 17.497 6.972 ( -12.166 -7.024 -3.097) 14.385 7.159 ( 2.358 1.362 -10.523) 10.870 7.821 ( -4.525 -2.613 -0.299) 5.234 7.970 ( 3.271 1.888 3.488) 5.141 8.463 ( 24.000 13.857 -4.819) 28.129 8.540 ( -1.842 -1.063 17.973) 18.099 9.107 ( 18.621 10.751 14.177) 25.755 9.319 ( -2.342 -1.352 -20.634) 20.810 9.675 ( -1.892 -1.092 -5.556) 5.970 11.195 ( -10.274 -5.932 0.389) 11.870 11.237 ( -12.025 -6.943 0.016) 13.886 12.014 ( 8.392 4.845 0.195) 9.692 12.227 ( 2.212 1.277 2.398) 3.504 12.436 ( 2.052 1.185 -2.695) 3.588 14.434 ( 1.838 1.061 -8.251) 8.519 14.523 ( -12.125 -7.001 -3.602) 14.457 16.239 ( -2.475 -1.429 6.226) 6.850 16.521 ( -22.554 -13.021 -4.145) 26.371 17.774 ( 32.465 18.743 11.656) 39.257 18.089 ( -0.664 -0.383 0.545) 0.941 21.315 ( -1.864 -1.076 -3.391) 4.016 22.545 ( 0.331 0.191 -4.315) 4.332 23.424 ( -9.367 -5.408 1.082) 10.870 ======================= Grid point 331 (63/80) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 7.058 4.075 -5.924) 10.076 2.426 ( 5.602 3.235 2.694) 7.008 2.470 ( 4.057 2.342 7.056) 8.469 2.651 ( 6.208 3.584 1.386) 7.301 2.782 ( -6.394 -3.692 -1.661) 7.568 2.857 ( -4.855 -2.803 0.995) 5.694 2.952 ( -6.915 -3.992 -0.435) 7.997 3.022 ( -5.603 -3.235 2.585) 6.967 3.681 ( -4.102 -2.369 -1.101) 4.863 3.792 ( 1.989 1.149 -7.487) 7.831 3.926 ( 3.102 1.791 14.856) 15.282 4.336 ( 12.035 6.948 10.636) 17.500 4.471 ( 18.031 10.410 -13.712) 24.931 4.792 ( 7.969 4.601 11.618) 14.820 4.830 ( 10.588 6.113 7.384) 14.283 4.905 ( 3.909 2.257 -0.491) 4.540 5.278 ( 3.551 2.050 -8.018) 9.006 5.444 ( 4.181 2.414 11.160) 12.160 5.843 ( 15.609 9.012 3.332) 18.329 6.340 ( -4.863 -2.808 -14.754) 15.786 6.693 ( -4.714 -2.721 -11.355) 12.592 6.726 ( -5.940 -3.430 -4.965) 8.468 7.012 ( 1.902 1.098 11.511) 11.718 7.245 ( 6.389 3.689 -13.230) 15.148 7.699 ( -4.056 -2.342 -4.982) 6.837 8.053 ( 3.072 1.774 6.696) 7.578 8.364 ( -3.163 -1.826 9.234) 9.930 9.021 ( 9.998 5.772 -2.831) 11.887 9.417 ( 4.627 2.671 4.149) 6.764 9.427 ( 14.164 8.177 -6.511) 17.603 9.840 ( 19.145 11.054 -1.488) 22.157 10.894 ( -17.700 -10.219 -0.548) 20.446 10.929 ( -12.139 -7.008 0.100) 14.017 12.181 ( 5.626 3.248 1.082) 6.586 12.279 ( 2.209 1.276 0.545) 2.609 12.466 ( 0.285 0.165 -3.698) 3.713 14.249 ( -9.912 -5.723 -3.452) 11.955 14.450 ( -0.664 -0.383 -2.131) 2.264 16.094 ( -13.594 -7.848 0.141) 15.697 16.204 ( -0.207 -0.120 1.764) 1.780 18.077 ( -0.379 -0.219 0.242) 0.501 18.425 ( 21.707 12.532 7.962) 26.299 21.263 ( -2.145 -1.239 -4.720) 5.331 22.605 ( 5.117 2.954 -2.589) 6.451 23.172 ( -12.054 -6.959 0.549) 13.929 ======================= Grid point 332 (64/80) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( -3.537 -2.042 2.850) 4.980 2.533 ( 1.900 1.097 2.564) 3.374 2.577 ( 4.109 2.372 -2.823) 5.521 2.641 ( -2.598 -1.500 -0.814) 3.108 2.735 ( -0.008 -0.005 1.725) 1.725 2.831 ( -0.092 -0.053 1.104) 1.109 2.850 ( -0.384 -0.222 0.358) 0.570 2.931 ( 0.419 0.242 2.387) 2.435 3.644 ( 1.300 0.751 -4.530) 4.772 3.706 ( -5.596 -3.231 9.996) 11.903 4.122 ( 9.400 5.427 -10.145) 14.857 4.559 ( 4.559 2.632 6.073) 8.037 4.568 ( -13.321 -7.691 12.885) 20.065 4.821 ( 3.318 1.915 2.216) 4.425 4.964 ( 3.683 2.126 9.845) 10.724 5.081 ( 7.778 4.491 -7.512) 11.709 5.299 ( -2.681 -1.548 -12.850) 13.218 5.635 ( 8.625 4.980 2.554) 10.282 6.146 ( 9.249 5.340 2.404) 10.947 6.166 ( -8.014 -4.627 -13.208) 16.127 6.395 ( -15.403 -8.893 -4.587) 18.368 6.671 ( -1.257 -0.726 -2.507) 2.897 6.991 ( -2.528 -1.460 13.402) 13.716 7.302 ( -3.131 -1.807 -1.666) 3.980 7.652 ( -0.776 -0.448 -3.357) 3.474 8.107 ( 1.428 0.825 3.014) 3.435 8.384 ( 4.496 2.596 -0.393) 5.206 9.080 ( -0.829 -0.478 -4.438) 4.540 9.483 ( 3.505 2.023 -6.069) 7.294 9.687 ( 0.204 0.118 0.334) 0.409 10.298 ( 3.886 2.244 1.857) 4.856 10.486 ( -3.951 -2.281 -0.754) 4.624 10.737 ( -0.891 -0.515 0.595) 1.189 12.260 ( 1.346 0.777 0.387) 1.602 12.317 ( 0.428 0.247 -0.783) 0.926 12.451 ( -1.298 -0.749 -3.223) 3.554 14.122 ( -0.537 -0.310 -2.119) 2.208 14.402 ( -3.338 -1.927 5.683) 6.867 15.916 ( -1.740 -1.004 3.346) 3.903 16.237 ( 2.905 1.677 -4.905) 5.942 18.071 ( -0.112 -0.065 0.477) 0.494 18.709 ( 2.369 1.368 3.795) 4.678 21.240 ( 0.445 0.257 -6.154) 6.176 22.719 ( -0.582 -0.336 -0.240) 0.714 22.957 ( -0.809 -0.467 0.978) 1.353 ======================= Grid point 334 (65/80) ======================= q-point: (-0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( -9.774 -5.643 5.802) 12.691 2.441 ( -6.253 -3.610 1.941) 7.477 2.606 ( -1.179 -0.681 -6.189) 6.337 2.645 ( -7.182 -4.147 1.986) 8.528 2.733 ( 6.873 3.968 2.610) 8.355 2.873 ( 5.026 2.902 -0.575) 5.832 2.936 ( 6.318 3.648 0.994) 7.363 3.024 ( 5.144 2.970 2.626) 6.494 3.577 ( -5.335 -3.080 11.350) 12.914 3.739 ( 6.301 3.638 -6.668) 9.869 4.167 ( -19.189 -11.079 14.721) 26.603 4.291 ( 3.174 1.833 -18.630) 18.987 4.503 ( -5.460 -3.152 -4.779) 7.911 4.783 ( -5.847 -3.376 9.416) 11.586 5.032 ( -2.790 -1.611 -3.813) 4.991 5.091 ( -11.164 -6.446 -16.354) 20.824 5.134 ( -9.612 -5.549 -1.282) 11.172 5.736 ( 2.208 1.275 -14.049) 14.279 5.889 ( -20.167 -11.644 -0.640) 23.296 6.118 ( 3.743 2.161 5.042) 6.641 6.400 ( 3.621 2.091 13.734) 14.356 6.711 ( 6.644 3.836 -1.231) 7.769 6.887 ( -7.880 -4.549 20.006) 21.978 7.138 ( -8.271 -4.775 1.735) 9.707 7.656 ( 1.856 1.072 -2.043) 2.961 8.088 ( -3.844 -2.220 1.252) 4.612 8.547 ( 9.120 5.266 -8.634) 13.618 9.033 ( -3.219 -1.858 -1.711) 4.092 9.361 ( -24.697 -14.259 -1.574) 28.561 9.597 ( 6.003 3.466 -11.802) 13.687 9.840 ( -24.007 -13.861 -1.459) 27.760 10.865 ( 17.852 10.307 2.226) 20.733 10.906 ( 12.017 6.938 2.177) 14.045 12.231 ( -4.960 -2.864 -3.410) 6.666 12.294 ( -1.076 -0.621 -0.888) 1.527 12.424 ( -1.094 -0.632 0.065) 1.265 14.227 ( 9.263 5.348 -0.939) 10.737 14.314 ( -3.822 -2.207 10.024) 10.953 16.012 ( 9.747 5.627 7.377) 13.457 16.319 ( 3.691 2.131 -8.426) 9.443 18.075 ( 0.548 0.316 0.425) 0.762 18.537 ( -16.664 -9.621 -2.210) 19.368 21.275 ( 2.061 1.190 -6.070) 6.520 22.572 ( -6.415 -3.704 0.734) 7.444 23.149 ( 11.720 6.766 2.478) 13.758 ======================= Grid point 335 (66/80) ======================= q-point: (-0.30 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( -11.095 -6.406 10.209) 16.382 2.300 ( -5.752 -3.321 5.397) 8.558 2.447 ( -9.546 -5.511 -0.672) 11.043 2.544 ( -3.982 -2.299 -9.443) 10.503 2.895 ( 5.593 3.229 4.253) 7.732 3.008 ( 6.144 3.547 -0.887) 7.149 3.090 ( 6.536 3.774 1.733) 7.744 3.131 ( 3.914 2.260 3.532) 5.736 3.485 ( -1.962 -1.133 8.788) 9.076 3.658 ( -18.505 -10.684 10.906) 23.989 3.977 ( 7.764 4.483 -7.684) 11.808 4.141 ( -11.052 -6.381 -7.790) 14.952 4.534 ( 1.850 1.068 -21.091) 21.199 4.596 ( -9.595 -5.540 9.586) 14.651 4.602 ( -28.038 -16.188 -17.378) 36.745 4.629 ( -23.173 -13.379 -17.629) 32.044 4.974 ( -9.323 -5.383 12.950) 16.840 5.477 ( -15.483 -8.939 2.906) 18.113 5.803 ( 2.508 1.448 -12.936) 13.256 6.178 ( -1.046 -0.604 6.668) 6.776 6.326 ( -8.380 -4.838 12.891) 16.118 6.584 ( -16.460 -9.503 19.318) 27.100 6.982 ( 14.365 8.294 -1.077) 16.622 7.042 ( -0.867 -0.501 5.221) 5.316 7.767 ( 7.747 4.473 1.809) 9.127 7.917 ( -10.161 -5.867 5.444) 12.935 8.540 ( -27.640 -15.958 -9.772) 33.378 8.928 ( -5.956 -3.439 9.085) 11.394 8.939 ( 7.491 4.325 -13.620) 16.135 9.337 ( -18.586 -10.731 -4.062) 21.843 9.737 ( 5.696 3.288 -13.401) 14.928 11.177 ( 10.604 6.122 2.040) 12.414 11.212 ( 12.275 7.087 2.383) 14.373 12.060 ( -8.930 -5.156 -4.234) 11.147 12.270 ( -1.384 -0.799 -1.602) 2.263 12.389 ( -1.726 -0.996 1.753) 2.654 14.242 ( -2.273 -1.313 9.479) 9.836 14.503 ( 13.106 7.567 -1.051) 15.170 16.329 ( 16.265 9.391 12.710) 22.678 16.387 ( 1.978 1.142 -7.356) 7.703 18.008 ( -26.682 -15.405 -9.553) 32.257 18.098 ( 1.353 0.781 -0.284) 1.587 21.312 ( 0.869 0.502 -3.037) 3.199 22.501 ( 0.002 0.001 -0.072) 0.072 23.404 ( 9.766 5.639 2.905) 11.645 ======================= Grid point 336 (67/80) ======================= q-point: (-0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( -9.869 -5.698 15.140) 18.950 2.153 ( -9.681 -5.590 13.078) 17.205 2.243 ( -5.515 -3.184 -9.429) 11.378 2.434 ( -5.257 -3.035 -12.010) 13.457 2.901 ( -4.443 -2.565 4.753) 6.994 3.175 ( 7.808 4.508 -0.749) 9.047 3.205 ( -3.769 -2.176 3.523) 5.600 3.215 ( 3.639 2.101 4.695) 6.301 3.262 ( -7.254 -4.188 4.883) 9.696 3.446 ( -3.682 -2.126 8.022) 9.079 3.902 ( -30.986 -17.890 -16.365) 39.345 3.905 ( -32.043 -18.500 -16.377) 40.462 3.986 ( -0.195 -0.113 1.795) 1.809 4.143 ( 3.097 1.788 -6.766) 7.653 4.403 ( -4.665 -2.693 5.286) 7.547 4.614 ( -4.581 -2.645 0.062) 5.290 4.800 ( -0.530 -0.306 -9.904) 9.923 5.104 ( -17.709 -10.224 0.482) 20.454 5.822 ( -1.234 -0.712 -5.041) 5.238 6.030 ( -10.615 -6.129 5.443) 13.412 6.091 ( -10.621 -6.132 9.219) 15.343 6.249 ( -11.191 -6.461 13.492) 18.682 6.968 ( -8.045 -4.645 0.058) 9.289 7.193 ( -6.802 -3.927 -5.915) 9.832 7.755 ( -0.442 -0.255 15.686) 15.694 7.825 ( -18.350 -10.594 -7.485) 22.472 7.985 ( 9.821 5.670 4.409) 12.167 8.748 ( -9.561 -5.520 9.304) 14.437 8.988 ( -12.508 -7.222 -5.568) 15.479 9.303 ( 18.832 10.873 -10.486) 24.142 9.848 ( 3.837 2.215 -13.227) 13.949 11.381 ( 7.101 4.100 1.231) 8.291 11.435 ( 7.278 4.202 2.258) 8.703 11.850 ( -8.765 -5.061 -3.641) 10.756 12.206 ( -4.462 -2.576 0.006) 5.153 12.387 ( 2.569 1.483 0.827) 3.080 14.213 ( -0.268 -0.155 5.751) 5.759 14.725 ( 3.216 1.857 -3.964) 5.432 16.408 ( -0.057 -0.033 -4.091) 4.092 16.580 ( -0.973 -0.562 13.767) 13.813 17.573 ( -1.919 -1.108 -9.654) 9.905 18.132 ( 1.469 0.848 -0.792) 1.872 21.310 ( -1.163 -0.671 0.394) 1.399 22.537 ( 2.243 1.295 -2.489) 3.593 23.585 ( 5.899 3.406 2.416) 7.227 ======================= Grid point 337 (68/80) ======================= q-point: (-0.10 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( -5.383 -3.108 17.667) 18.728 1.843 ( -15.356 -8.866 10.237) 20.475 2.199 ( 0.379 0.219 -7.897) 7.909 2.316 ( -4.641 -2.679 -12.822) 13.897 2.773 ( -5.273 -3.044 4.865) 7.793 2.956 ( -7.320 -4.226 -2.451) 8.800 3.221 ( -22.194 -12.814 -13.371) 28.906 3.244 ( -19.508 -11.263 -12.800) 25.909 3.288 ( 0.588 0.340 6.155) 6.192 3.329 ( 4.909 2.834 0.465) 5.687 3.341 ( -0.305 -0.176 0.254) 0.435 3.364 ( -1.401 -0.809 6.150) 6.359 4.066 ( -5.668 -3.272 1.236) 6.661 4.105 ( 5.426 3.133 11.875) 13.427 4.373 ( -12.722 -7.345 7.443) 16.468 4.431 ( 3.113 1.797 -1.943) 4.086 4.633 ( -13.634 -7.871 3.729) 16.178 4.997 ( 9.092 5.249 -23.755) 25.972 5.718 ( -6.431 -3.713 6.438) 9.828 5.848 ( -4.242 -2.449 4.391) 6.579 5.881 ( -7.227 -4.173 4.531) 9.496 6.052 ( -5.833 -3.368 2.318) 7.123 6.529 ( -34.847 -20.119 -11.808) 41.935 6.735 ( -9.071 -5.237 -3.189) 10.949 7.888 ( 9.702 5.601 20.586) 23.437 7.910 ( 11.987 6.921 1.838) 13.963 8.206 ( 8.588 4.958 -0.124) 9.918 8.494 ( -11.824 -6.826 12.840) 18.742 8.724 ( -10.926 -6.308 -6.499) 14.191 9.713 ( 14.975 8.646 -8.391) 19.220 9.910 ( 1.440 0.831 -11.365) 11.485 11.506 ( 3.891 2.246 -0.122) 4.494 11.556 ( 3.375 1.949 1.917) 4.343 11.678 ( -5.822 -3.361 -2.191) 7.070 12.090 ( -4.794 -2.768 1.363) 5.701 12.510 ( 7.368 4.254 1.035) 8.570 14.225 ( 1.209 0.698 0.814) 1.616 14.556 ( -16.272 -9.395 -7.036) 20.063 16.394 ( -0.966 -0.558 -0.972) 1.480 16.410 ( -5.841 -3.372 4.652) 8.193 17.884 ( 19.381 11.190 1.167) 22.410 18.158 ( 0.635 0.367 -0.285) 0.787 21.254 ( -3.398 -1.962 2.468) 4.636 22.577 ( 0.992 0.573 -4.725) 4.862 23.679 ( 2.488 1.437 1.816) 3.399 ======================= Grid point 339 (69/80) ======================= q-point: ( 0.10 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 12.502 7.826 13.774) 20.181 2.038 ( 2.924 14.691 7.985) 16.975 2.223 ( 2.089 1.678 -5.502) 6.119 2.384 ( 1.202 5.540 -11.047) 12.416 2.882 ( 4.529 6.142 3.685) 8.475 3.189 ( -5.640 -5.448 4.250) 8.919 3.211 ( 6.055 1.355 1.164) 6.313 3.268 ( 9.036 3.905 -1.249) 9.923 3.308 ( 0.358 -1.778 2.187) 2.842 3.421 ( 4.092 5.956 7.368) 10.320 3.609 ( 9.927 29.344 -15.354) 34.574 3.695 ( 13.525 31.679 -10.405) 35.983 4.006 ( -2.269 -6.851 6.850) 9.950 4.183 ( -0.899 -3.673 -6.304) 7.351 4.270 ( -6.861 3.815 5.546) 9.612 4.528 ( 0.949 7.063 4.997) 8.704 4.830 ( 5.163 25.510 -2.822) 26.179 5.017 ( 8.607 -3.081 -6.744) 11.361 5.751 ( -8.494 7.887 11.634) 16.423 5.903 ( 10.001 2.217 -2.329) 10.505 6.162 ( 13.364 16.236 3.138) 21.261 6.322 ( 16.146 8.584 1.956) 18.391 6.809 ( 4.102 10.816 -5.494) 12.806 7.110 ( 11.058 21.006 -6.481) 24.607 7.669 ( -5.975 5.305 12.636) 14.950 7.871 ( 4.333 -11.339 -0.849) 12.168 8.105 ( -0.236 -6.398 2.048) 6.722 8.666 ( 4.890 12.048 13.071) 18.437 8.808 ( -4.826 8.046 0.556) 9.399 9.489 ( -3.673 -17.304 -14.278) 22.733 9.836 ( -5.024 -2.056 -10.082) 11.450 11.424 ( -3.320 -6.498 0.540) 7.317 11.489 ( -2.514 -5.778 1.625) 6.507 11.782 ( 3.349 8.123 -2.293) 9.081 12.169 ( 1.833 5.172 1.716) 5.749 12.405 ( -2.153 -4.407 0.233) 4.910 14.283 ( 6.275 -1.883 -1.952) 6.836 14.716 ( 0.945 4.912 -4.156) 6.504 16.289 ( -6.481 -6.438 2.659) 9.514 16.717 ( 18.472 19.634 2.411) 27.066 17.511 ( -17.425 -16.012 0.452) 23.669 18.126 ( -1.691 -0.836 0.455) 1.941 21.312 ( 2.030 2.125 0.127) 2.942 22.557 ( -0.385 -2.276 -4.041) 4.654 23.621 ( -2.487 -4.867 1.944) 5.801 ======================= Grid point 340 (70/80) ======================= q-point: ( 0.20 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( 12.255 8.039 7.442) 16.437 2.220 ( 3.813 9.386 3.353) 10.671 2.300 ( 3.944 2.846 -1.622) 5.126 2.468 ( 2.690 5.309 -5.535) 8.127 2.997 ( 1.162 2.464 1.613) 3.166 3.013 ( -6.299 -7.184 2.568) 9.893 3.120 ( -2.898 -6.474 1.061) 7.172 3.230 ( -4.407 -2.216 1.162) 5.068 3.537 ( 4.227 -3.364 2.688) 6.034 3.765 ( 19.288 18.190 -4.745) 26.934 3.906 ( -1.476 1.122 0.687) 1.977 3.978 ( -2.579 -2.746 -2.403) 4.468 4.137 ( 13.725 20.244 -1.713) 24.518 4.267 ( 15.084 23.338 -3.907) 28.062 4.287 ( -3.013 16.321 10.711) 19.753 4.728 ( 9.187 10.428 -6.437) 15.316 5.130 ( 4.224 10.108 -3.634) 11.542 5.256 ( 16.031 12.183 5.150) 20.783 5.652 ( -10.521 6.380 15.621) 19.885 6.161 ( 16.452 0.530 -7.260) 17.990 6.553 ( 6.952 18.999 -1.474) 20.285 6.657 ( 10.848 11.026 0.898) 15.493 6.979 ( 9.341 -7.290 -2.648) 12.142 7.130 ( -4.855 -2.261 -5.438) 7.632 7.604 ( 0.272 -15.143 5.280) 16.039 8.074 ( 1.517 -0.032 -2.190) 2.665 8.272 ( 20.024 32.054 1.615) 37.829 8.667 ( -12.003 -2.713 7.023) 14.169 8.936 ( 12.895 11.681 11.489) 20.850 9.329 ( -1.358 -4.845 -17.495) 18.204 9.729 ( -4.583 -1.301 -7.680) 9.038 11.256 ( -6.952 -9.793 0.577) 12.023 11.344 ( -7.104 -7.014 1.016) 10.035 11.945 ( 5.993 7.397 -1.214) 9.597 12.227 ( 0.253 3.231 2.783) 4.272 12.390 ( 2.816 -0.983 -2.143) 3.673 14.368 ( 5.099 -1.470 -5.375) 7.554 14.638 ( -7.701 -6.559 -3.234) 10.620 16.030 ( -5.326 -23.805 2.674) 24.540 17.076 ( -25.442 9.371 -1.472) 27.153 17.388 ( 31.390 18.276 8.825) 37.380 18.103 ( -0.350 0.840 0.459) 1.020 21.345 ( -0.353 1.524 -2.531) 2.975 22.522 ( 0.022 -3.158 -3.913) 5.028 23.489 ( -5.809 -7.598 1.656) 9.706 ======================= Grid point 341 (71/80) ======================= q-point: ( 0.30 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( 3.750 5.158 -2.555) 6.870 2.383 ( 8.581 6.060 6.131) 12.164 2.402 ( 4.167 3.366 0.399) 5.371 2.595 ( 5.206 5.674 0.347) 7.708 2.837 ( -5.309 -6.207 0.022) 8.168 2.924 ( -6.569 -4.231 0.519) 7.831 3.011 ( -4.891 -3.678 0.673) 6.157 3.114 ( -6.469 -2.077 1.600) 6.980 3.521 ( 5.250 -11.904 0.221) 13.012 3.857 ( -3.539 5.845 -5.311) 8.654 4.031 ( 2.027 6.210 10.976) 12.772 4.224 ( 6.295 12.686 4.699) 14.921 4.381 ( 12.536 21.226 -3.025) 24.836 4.653 ( 9.780 8.714 2.963) 13.430 4.741 ( 16.225 20.972 3.114) 26.698 4.945 ( 3.693 8.088 -6.172) 10.824 5.279 ( 0.212 9.839 -2.095) 10.061 5.533 ( -4.844 7.085 15.080) 17.351 5.678 ( 14.000 12.189 3.610) 18.910 6.400 ( 6.028 3.354 -9.814) 11.995 6.671 ( -2.661 1.386 -9.998) 10.439 6.833 ( -7.756 -4.385 -3.116) 9.439 6.947 ( 6.981 5.082 6.272) 10.672 7.201 ( 5.916 3.165 -13.647) 15.207 7.474 ( 6.001 -21.462 5.804) 23.028 8.117 ( -0.426 5.162 -1.892) 5.514 8.416 ( -6.943 -4.765 4.736) 9.662 8.942 ( 20.323 23.569 7.642) 32.045 9.265 ( 5.048 4.488 -9.573) 11.716 9.358 ( 8.414 6.044 4.184) 11.173 9.725 ( 6.039 7.168 -6.409) 11.355 10.980 ( -10.996 -14.758 0.198) 18.405 11.104 ( -12.025 -7.594 0.477) 14.231 12.116 ( 6.076 4.992 0.094) 7.864 12.263 ( 1.106 1.962 1.430) 2.668 12.434 ( 2.604 -1.156 -3.321) 4.375 14.385 ( -9.739 -5.106 -3.618) 11.577 14.428 ( 0.746 -2.228 -3.994) 4.634 15.696 ( 1.546 -32.782 0.442) 32.821 16.806 ( -22.932 20.754 3.522) 31.129 17.952 ( 13.894 -2.912 3.036) 14.517 18.243 ( 13.766 17.151 4.474) 22.443 21.336 ( -3.434 3.796 -4.135) 6.580 22.525 ( 4.126 -1.979 -3.312) 5.649 23.268 ( -9.171 -10.256 0.980) 13.793 ======================= Grid point 342 (72/80) ======================= q-point: ( 0.40 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( 3.435 0.556 -1.435) 3.764 2.473 ( 2.712 0.057 3.562) 4.478 2.568 ( 3.888 6.899 0.430) 7.930 2.679 ( -1.616 -2.966 -0.379) 3.399 2.737 ( -1.066 0.374 1.397) 1.796 2.818 ( 0.738 -0.175 1.195) 1.415 2.891 ( -5.072 -0.912 -0.043) 5.154 2.982 ( -5.743 -1.425 2.272) 6.338 3.493 ( 5.595 -11.658 -0.811) 12.956 3.830 ( -6.049 4.221 1.517) 7.531 4.173 ( 1.104 16.722 2.368) 16.925 4.440 ( 8.986 3.454 5.434) 11.055 4.755 ( 2.642 -3.663 8.012) 9.198 4.779 ( -0.523 17.682 -2.850) 17.918 4.983 ( -3.840 7.612 -4.732) 9.751 5.112 ( 4.051 15.471 9.655) 18.681 5.327 ( 0.445 4.912 -1.719) 5.223 5.637 ( 3.280 12.605 2.126) 13.197 6.013 ( 12.282 7.348 2.502) 14.530 6.378 ( -12.556 7.455 -11.970) 18.882 6.529 ( -12.644 -12.467 -9.203) 20.000 6.651 ( -0.180 -4.822 -3.715) 6.089 7.059 ( -1.731 3.231 10.850) 11.452 7.299 ( 0.719 1.178 -9.007) 9.112 7.405 ( 13.019 -20.454 -0.047) 24.245 8.133 ( -2.555 2.496 2.951) 4.633 8.365 ( 2.541 1.841 -3.818) 4.942 9.206 ( -6.851 10.505 1.919) 12.688 9.447 ( 4.555 1.639 -2.328) 5.371 9.576 ( 15.650 7.769 -1.153) 17.511 10.116 ( 19.178 14.154 0.521) 23.841 10.590 ( -13.938 -18.474 -0.144) 23.143 10.811 ( -11.079 -6.521 -0.021) 12.856 12.235 ( 3.330 2.131 0.800) 4.034 12.298 ( 1.246 0.247 -0.367) 1.322 12.445 ( 0.435 -1.867 -3.691) 4.159 14.189 ( -7.004 0.055 -2.978) 7.611 14.418 ( -0.768 -2.460 1.949) 3.231 15.486 ( 11.357 -30.298 -1.968) 32.416 16.691 ( -17.534 25.912 2.719) 31.404 18.008 ( 3.782 -6.231 0.828) 7.336 18.639 ( 10.096 8.014 5.024) 13.835 21.317 ( -4.421 6.738 -5.589) 9.807 22.635 ( 8.484 0.095 -1.340) 8.590 22.995 ( -8.499 -10.277 0.577) 13.349 ======================= Grid point 343 (73/80) ======================= q-point: (-0.50 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( -6.036 -3.576 3.413) 7.802 2.510 ( -2.175 -1.845 0.812) 2.965 2.605 ( -1.502 0.019 -2.559) 2.967 2.666 ( 2.861 0.923 0.702) 3.087 2.733 ( -2.669 0.598 1.699) 3.220 2.825 ( 1.141 -0.299 0.401) 1.246 2.879 ( 2.866 3.515 0.863) 4.617 2.983 ( 4.041 3.938 2.331) 6.105 3.491 ( 6.263 -10.223 0.528) 12.000 3.772 ( -4.969 5.785 3.607) 8.436 4.326 ( -3.396 11.893 -9.322) 15.487 4.466 ( -6.953 -7.799 3.749) 11.100 4.574 ( -16.669 6.130 9.856) 20.312 4.826 ( 4.648 -2.296 4.176) 6.657 5.054 ( -5.144 2.833 -9.325) 11.020 5.223 ( -4.933 10.271 7.224) 13.491 5.338 ( -8.862 5.769 -11.104) 15.334 5.781 ( -1.114 8.336 -8.074) 11.659 6.091 ( -16.501 -12.439 -4.876) 21.232 6.247 ( -4.276 11.467 0.013) 12.238 6.296 ( 4.762 1.537 9.114) 10.397 6.622 ( 2.886 -4.565 0.350) 5.413 7.005 ( -5.318 0.824 14.620) 15.579 7.209 ( -6.109 -4.017 0.636) 7.339 7.500 ( 11.409 -10.783 -8.753) 17.973 8.092 ( -2.507 -0.856 2.834) 3.879 8.485 ( 6.548 4.134 -11.363) 13.751 9.145 ( -8.057 4.788 5.129) 10.684 9.518 ( -0.133 -1.996 -4.277) 4.722 9.620 ( -11.790 -2.443 -7.448) 14.159 10.111 ( -20.945 -12.858 1.192) 24.606 10.582 ( 21.254 4.096 0.698) 21.656 10.787 ( 10.228 5.611 2.056) 11.846 12.268 ( -1.591 -0.511 -1.783) 2.444 12.297 ( 0.096 -1.372 -0.602) 1.501 12.420 ( -0.602 -2.057 -1.646) 2.703 14.176 ( 2.473 5.429 -1.503) 6.152 14.360 ( -3.017 -1.699 6.905) 7.724 15.495 ( 20.791 -23.724 -2.284) 31.628 16.706 ( -12.309 27.680 1.006) 30.310 18.004 ( 3.431 -6.585 1.133) 7.511 18.683 ( -7.647 -3.647 1.128) 8.547 21.326 ( -2.974 7.563 -6.587) 10.461 22.622 ( -5.719 -7.824 0.132) 9.692 22.983 ( 12.219 2.057 1.581) 12.491 ======================= Grid point 344 (74/80) ======================= q-point: (-0.40 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( -10.884 -0.781 7.277) 13.116 2.386 ( -7.290 -1.945 3.425) 8.286 2.532 ( -5.389 -5.415 -4.914) 9.084 2.600 ( -6.052 -1.283 -1.575) 6.384 2.814 ( 8.034 3.255 2.093) 8.918 2.929 ( 6.345 2.861 -0.076) 6.961 2.995 ( 5.643 2.382 1.999) 6.443 3.106 ( 4.573 4.422 2.601) 6.873 3.477 ( 1.785 -5.952 5.501) 8.299 3.819 ( 4.239 4.323 -3.659) 7.074 4.057 ( -25.782 1.103 12.342) 28.605 4.237 ( -8.660 -9.901 -6.100) 14.499 4.553 ( -2.459 11.419 -14.070) 18.287 4.764 ( -8.553 -7.171 2.228) 11.381 4.831 ( -14.505 -10.309 -8.718) 19.816 4.995 ( -27.793 -5.599 -15.487) 32.306 5.166 ( -13.016 7.454 7.180) 16.629 5.665 ( -15.292 -8.127 4.047) 17.784 5.861 ( -2.369 10.139 -14.494) 17.847 6.203 ( -5.580 -9.462 9.340) 14.419 6.410 ( -0.281 11.387 13.678) 17.800 6.740 ( 4.202 1.782 9.620) 10.648 6.909 ( -3.487 4.751 5.656) 8.168 7.074 ( -5.394 -0.849 2.986) 6.224 7.561 ( 8.888 -10.794 -5.879) 15.168 8.023 ( -4.919 -0.568 3.104) 5.844 8.664 ( 10.531 2.211 -15.423) 18.806 9.003 ( -14.899 -10.994 11.522) 21.809 9.084 ( -22.281 -1.037 -6.254) 23.165 9.589 ( -19.303 -10.327 -6.771) 22.915 9.675 ( 1.990 2.684 -7.664) 8.360 10.966 ( 18.105 2.841 1.519) 18.389 11.080 ( 12.690 7.275 2.726) 14.879 12.156 ( -7.266 -4.096 -3.748) 9.144 12.293 ( -0.873 0.535 -1.177) 1.559 12.386 ( -0.757 -2.647 0.986) 2.924 14.295 ( -3.170 0.828 7.395) 8.089 14.366 ( 10.465 7.463 -0.783) 12.877 15.717 ( 27.397 -16.779 -0.706) 32.134 16.797 ( -9.363 27.322 3.274) 29.067 17.982 ( 1.717 -10.534 0.028) 10.673 18.343 ( -21.360 -8.009 -4.070) 23.172 21.346 ( -2.242 4.611 -5.148) 7.265 22.491 ( -1.076 -3.734 0.012) 3.886 23.250 ( 13.338 3.456 2.554) 14.013 ======================= Grid point 345 (75/80) ======================= q-point: (-0.30 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( -13.957 2.947 11.400) 18.260 2.254 ( -6.557 -1.333 8.674) 10.955 2.336 ( -9.079 -5.155 -6.490) 12.293 2.495 ( -4.889 -2.189 -8.203) 9.797 2.958 ( 0.026 3.013 4.600) 5.499 3.045 ( 7.940 -0.205 0.066) 7.943 3.108 ( 6.461 0.265 1.990) 6.765 3.217 ( 3.564 3.691 2.510) 5.712 3.477 ( 0.520 0.764 6.853) 6.915 3.603 ( -26.428 4.772 7.998) 28.021 3.985 ( 1.391 -3.804 -5.883) 7.143 4.023 ( 4.259 -3.930 -6.595) 8.780 4.284 ( -31.810 -14.463 -14.962) 38.012 4.345 ( -29.340 -9.274 -12.049) 33.046 4.493 ( -12.868 -3.978 5.216) 14.444 4.646 ( -4.378 -0.039 -6.621) 7.937 5.004 ( -12.355 10.202 5.388) 16.904 5.315 ( -18.172 -8.134 -0.860) 19.928 5.909 ( -4.090 7.437 -7.757) 11.498 5.962 ( -4.081 -15.779 10.821) 19.563 6.440 ( -14.537 15.772 7.502) 22.723 6.533 ( -19.359 1.926 11.886) 22.799 6.974 ( -0.688 -7.054 -0.124) 7.088 7.135 ( 8.904 4.310 -2.891) 10.306 7.604 ( 9.723 -8.592 3.737) 13.503 7.980 ( -0.773 5.803 4.919) 7.646 8.323 ( -39.582 -5.745 -2.788) 40.094 8.866 ( 2.279 -6.873 -8.732) 11.344 8.903 ( -1.130 -3.619 10.160) 10.845 9.271 ( -5.354 3.161 -9.826) 11.628 9.771 ( 5.203 -0.286 -11.969) 13.054 11.248 ( 11.956 1.861 1.259) 12.165 11.330 ( 9.699 3.781 2.309) 10.663 11.968 ( -9.469 -3.520 -3.407) 10.661 12.261 ( -3.299 -0.907 0.022) 3.422 12.358 ( 0.519 -0.720 0.512) 1.024 14.267 ( -2.588 3.840 3.976) 6.103 14.630 ( 10.740 4.131 -2.076) 11.693 16.053 ( 24.346 -9.351 0.917) 26.096 16.910 ( -9.520 24.639 10.479) 28.417 17.621 ( -18.011 -22.122 -10.082) 30.256 18.115 ( -0.923 -0.191 -0.725) 1.190 21.340 ( -1.801 1.469 -1.938) 3.026 22.501 ( 2.900 0.372 -1.868) 3.469 23.479 ( 9.641 2.086 2.472) 10.170 ======================= Grid point 350 (76/80) ======================= q-point: ( 0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( 9.144 5.380 8.103) 13.349 2.361 ( 2.556 6.124 3.705) 7.601 2.428 ( 0.265 8.724 -7.136) 11.274 2.583 ( 3.253 6.211 -0.566) 7.034 2.847 ( -4.511 -8.562 0.903) 9.720 2.965 ( -3.528 -6.012 0.500) 6.989 3.038 ( -0.242 -2.275 2.855) 3.659 3.161 ( -2.275 -4.635 1.944) 5.517 3.396 ( -3.817 -7.176 0.600) 8.150 3.914 ( 4.659 -1.330 1.306) 5.018 4.037 ( -3.902 9.684 -3.095) 10.890 4.182 ( 22.470 21.780 6.200) 31.901 4.525 ( -5.200 18.920 9.560) 21.827 4.657 ( 2.839 13.937 -5.867) 15.386 4.800 ( 11.874 13.512 -13.982) 22.783 4.837 ( 8.888 18.863 -9.362) 22.858 5.342 ( 12.097 10.606 5.865) 17.124 5.577 ( 7.349 16.222 1.474) 17.870 5.830 ( -14.619 11.351 16.435) 24.752 6.146 ( 17.340 -1.952 -12.931) 21.719 6.714 ( 7.002 -5.519 11.467) 14.525 6.868 ( 8.155 -1.477 0.790) 8.326 6.920 ( 2.285 3.729 0.918) 4.469 7.058 ( -2.333 1.470 -4.834) 5.565 7.361 ( -6.810 -4.383 -2.551) 8.491 8.084 ( 6.423 1.335 1.705) 6.778 8.548 ( -13.927 -4.424 -8.485) 16.898 8.849 ( 10.891 19.007 3.462) 22.178 9.204 ( 16.338 13.389 5.194) 21.753 9.395 ( -1.606 14.395 -5.475) 15.485 9.712 ( 1.020 0.204 -8.936) 8.997 10.998 ( -8.967 -16.233 0.802) 18.562 11.164 ( -5.574 -11.212 1.965) 12.674 12.097 ( 2.897 7.454 -2.123) 8.274 12.284 ( -0.810 2.047 1.338) 2.576 12.374 ( 2.420 -0.268 -2.097) 3.213 14.346 ( 4.064 -0.533 0.344) 4.114 14.467 ( -4.185 -9.326 -2.213) 10.458 15.518 ( -15.554 -24.717 -0.664) 29.211 17.176 ( 4.001 2.208 8.074) 9.277 17.754 ( 1.979 10.110 -0.631) 10.321 18.244 ( 6.455 16.044 -0.829) 17.313 21.400 ( 1.872 3.875 -4.226) 6.032 22.459 ( -0.039 -2.265 -2.168) 3.135 23.290 ( -6.463 -12.243 1.856) 13.968 ======================= Grid point 351 (77/80) ======================= q-point: ( 0.30 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.406 ( 3.863 0.333 2.708) 4.730 2.427 ( 1.729 3.637 -0.470) 4.054 2.571 ( 4.227 8.133 -0.395) 9.174 2.660 ( -0.938 -3.073 0.483) 3.249 2.757 ( 1.023 2.409 1.630) 3.083 2.819 ( -3.995 -5.755 0.357) 7.015 2.980 ( -4.420 -0.258 1.322) 4.621 3.059 ( -4.770 -2.947 1.568) 5.822 3.297 ( 2.670 -9.623 -0.539) 10.001 4.007 ( -5.693 9.480 -2.192) 11.273 4.133 ( 12.402 3.811 9.083) 15.837 4.544 ( -5.716 13.999 1.076) 15.159 4.728 ( -1.524 2.757 -1.412) 3.452 4.803 ( 16.677 16.648 3.934) 23.891 5.056 ( 9.411 8.441 -4.858) 13.543 5.247 ( 4.710 27.872 -2.847) 28.411 5.544 ( -7.400 13.467 4.714) 16.074 5.664 ( -3.193 4.445 12.735) 13.861 5.903 ( 9.618 9.184 2.237) 13.485 6.409 ( 12.824 -3.747 -11.185) 17.424 6.674 ( -6.191 2.564 -2.445) 7.133 6.723 ( -13.098 -7.605 -7.028) 16.697 6.899 ( 9.660 -27.270 7.898) 29.990 7.083 ( -0.011 4.318 -4.787) 6.447 7.404 ( 0.420 10.615 -2.201) 10.849 8.179 ( 1.483 1.945 0.520) 2.501 8.356 ( -3.520 -1.168 -10.380) 11.023 9.241 ( 18.724 9.178 3.823) 21.200 9.406 ( -2.010 4.320 7.841) 9.175 9.541 ( 0.394 15.413 -7.130) 16.987 9.958 ( 16.432 14.986 -1.838) 22.315 10.613 ( -13.129 -22.123 0.130) 25.726 10.914 ( -9.801 -11.525 1.180) 15.175 12.204 ( 2.833 3.750 -0.559) 4.732 12.291 ( 0.067 0.618 -0.075) 0.626 12.407 ( 1.762 -1.035 -2.977) 3.611 14.323 ( -6.289 -0.623 -3.370) 7.163 14.384 ( 1.582 -1.751 0.688) 2.458 15.098 ( -1.935 -26.323 -2.207) 26.486 17.179 ( -11.179 15.940 5.979) 20.367 17.832 ( 6.287 -7.748 1.540) 10.096 18.568 ( 9.397 13.587 2.692) 16.737 21.468 ( -1.734 8.723 -5.436) 10.423 22.489 ( 6.027 -0.780 -1.848) 6.353 23.023 ( -8.563 -13.883 0.914) 16.337 ======================= Grid point 352 (78/80) ======================= q-point: ( 0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( -0.825 -1.542 0.701) 1.885 2.495 ( 0.793 1.447 0.016) 1.650 2.612 ( 0.939 -2.799 0.638) 3.020 2.650 ( 0.352 0.428 0.462) 0.722 2.728 ( 0.935 -0.198 -0.102) 0.961 2.850 ( -1.234 1.463 2.401) 3.071 2.926 ( -2.037 3.358 0.964) 4.044 2.973 ( -1.199 1.560 1.604) 2.538 3.278 ( 5.643 -9.412 -0.807) 11.004 3.970 ( -8.423 9.520 2.949) 13.049 4.396 ( 7.205 -1.562 3.143) 8.014 4.498 ( -0.978 2.584 -2.502) 3.727 4.722 ( -4.477 6.995 1.722) 8.481 5.087 ( 0.845 1.502 -4.992) 5.281 5.118 ( -18.536 14.837 11.292) 26.291 5.438 ( -3.568 8.682 10.428) 14.030 5.553 ( -4.801 21.506 -8.190) 23.509 5.844 ( 10.313 11.334 5.106) 16.152 6.102 ( 8.506 0.712 2.720) 8.958 6.242 ( -17.264 -15.360 -9.634) 25.035 6.503 ( -2.816 -10.767 1.066) 11.180 6.613 ( -10.046 12.459 -4.986) 16.763 6.851 ( 13.675 -19.872 3.990) 24.450 7.175 ( 11.091 -6.360 -8.713) 15.472 7.430 ( -10.823 13.851 -0.152) 17.579 8.172 ( -4.159 2.604 -0.517) 4.934 8.383 ( 5.684 -1.057 -12.202) 13.502 9.350 ( -8.581 3.995 9.443) 13.370 9.495 ( 2.453 3.107 -3.975) 5.610 9.784 ( 1.096 11.538 -2.019) 11.765 10.192 ( -3.307 -19.249 2.345) 19.671 10.326 ( 7.544 5.022 -0.824) 9.100 10.683 ( 1.117 -5.016 0.828) 5.205 12.267 ( 1.841 1.020 -0.074) 2.106 12.287 ( -0.867 -1.046 -1.645) 2.134 12.410 ( -0.074 -1.237 -2.515) 2.803 14.254 ( -4.446 6.153 -2.633) 8.035 14.374 ( -0.465 -1.443 3.277) 3.611 14.957 ( 13.639 -22.180 -4.044) 26.350 17.161 ( -11.458 20.549 4.592) 23.972 17.841 ( 5.483 -10.126 2.287) 11.740 18.738 ( -0.186 2.270 2.573) 3.436 21.502 ( -5.440 10.197 -6.444) 13.233 22.600 ( 1.941 -4.106 -0.591) 4.580 22.806 ( 3.606 -6.916 0.601) 7.823 ======================= Grid point 354 (79/80) ======================= q-point: (-0.50 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( -5.330 0.758 3.883) 6.638 2.466 ( -2.862 -2.511 -0.183) 3.812 2.589 ( -6.808 -1.280 -2.215) 7.273 2.658 ( 3.229 -0.447 0.836) 3.366 2.754 ( -3.613 0.664 1.724) 4.058 2.823 ( 7.402 0.128 -0.107) 7.404 2.972 ( 1.802 4.394 1.882) 5.109 3.055 ( 4.963 2.690 2.105) 6.025 3.303 ( 7.117 -7.238 -0.752) 10.179 3.923 ( -7.419 9.166 5.162) 12.872 4.247 ( -5.696 -11.730 -1.736) 13.155 4.574 ( -20.987 11.992 4.101) 24.517 4.691 ( 4.387 -2.593 -2.267) 5.577 4.854 ( -14.162 9.063 -1.377) 16.870 4.950 ( -13.049 -9.154 -0.023) 15.940 5.414 ( -20.979 -0.600 -12.915) 24.643 5.475 ( -10.990 8.076 8.391) 16.013 5.845 ( -12.871 -2.976 -0.675) 13.228 6.016 ( -2.602 2.660 -6.323) 7.337 6.159 ( -3.468 -7.208 9.141) 12.147 6.529 ( 11.142 13.583 8.354) 19.453 6.619 ( 2.568 6.903 4.244) 8.501 6.905 ( 6.611 -8.130 0.969) 10.523 7.247 ( 0.792 -8.202 -12.530) 14.997 7.353 ( -7.064 6.857 1.711) 9.993 8.120 ( -4.693 3.515 1.020) 5.951 8.470 ( 7.565 -5.575 -15.894) 18.464 9.168 ( -14.222 -2.642 8.860) 16.963 9.417 ( -11.186 -1.344 2.561) 11.554 9.665 ( -6.340 0.569 -13.096) 14.561 9.907 ( -21.600 -5.185 3.525) 22.492 10.614 ( 24.350 0.259 0.021) 24.352 10.900 ( 14.813 4.003 2.468) 15.541 12.224 ( -4.345 -2.399 -2.332) 5.484 12.296 ( 0.675 0.171 -0.488) 0.850 12.387 ( -1.177 -0.562 -1.236) 1.797 14.303 ( 3.100 5.539 -0.518) 6.369 14.354 ( -1.266 1.342 2.364) 2.999 15.115 ( 24.184 -12.483 -3.452) 27.433 17.182 ( -8.718 17.225 5.339) 20.030 17.829 ( 4.143 -9.066 1.846) 10.137 18.597 ( -14.569 -3.802 0.178) 15.058 21.477 ( -6.493 5.246 -6.319) 10.470 22.477 ( -2.968 -4.747 -0.646) 5.635 23.016 ( 16.015 1.098 1.498) 16.123 ======================= Grid point 362 (80/80) ======================= q-point: ( 0.30 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 350 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( 0.527 0.153 0.095) 0.557 2.508 ( 2.187 4.502 0.240) 5.011 2.583 ( -1.301 -2.363 0.335) 2.718 2.637 ( -2.415 -4.113 0.793) 4.835 2.728 ( 0.071 0.582 -0.587) 0.830 2.861 ( 2.897 4.715 2.653) 6.137 2.955 ( -1.849 -2.954 2.629) 4.365 3.039 ( 1.216 1.507 0.265) 1.954 3.151 ( -3.025 -4.909 -0.567) 5.794 4.187 ( 11.730 1.900 4.309) 12.640 4.228 ( -4.305 11.853 -0.487) 12.620 4.492 ( -6.998 -11.290 -1.424) 13.359 4.955 ( 10.442 3.545 2.530) 11.314 4.989 ( -2.661 12.775 -1.818) 13.176 5.302 ( 7.427 6.564 9.526) 13.748 5.615 ( 16.476 4.278 6.863) 18.354 5.776 ( -1.346 21.085 -3.144) 21.360 5.876 ( -13.912 9.525 10.702) 19.970 6.025 ( 0.331 2.150 6.091) 6.467 6.292 ( 12.135 -23.475 -1.918) 26.495 6.322 ( 3.468 -2.227 -9.282) 10.156 6.561 ( -17.832 -11.542 -8.632) 22.928 6.802 ( 6.823 7.586 -2.369) 10.474 7.043 ( -6.893 -6.378 -7.008) 11.718 7.629 ( 5.271 7.690 0.365) 9.330 8.232 ( 3.423 3.289 -3.990) 6.201 8.330 ( -3.708 -2.222 -11.428) 12.218 9.412 ( 4.731 3.395 6.456) 8.694 9.542 ( 6.918 14.246 0.997) 15.868 9.795 ( 0.089 9.364 -2.200) 9.620 10.096 ( -6.320 -23.174 4.547) 24.447 10.303 ( 3.931 13.450 -2.958) 14.322 10.650 ( -7.526 -14.258 1.298) 16.174 12.261 ( 0.422 1.882 -1.125) 2.232 12.286 ( -0.122 -0.898 -1.319) 1.600 12.401 ( 0.328 0.179 -2.111) 2.143 14.356 ( 2.013 1.294 1.943) 3.082 14.383 ( 1.903 3.984 -2.905) 5.285 14.674 ( -9.333 -15.273 -3.706) 18.278 17.433 ( 4.968 9.154 5.321) 11.695 17.674 ( -3.770 -7.100 3.183) 8.646 18.752 ( 2.334 4.588 2.151) 5.579 21.626 ( 2.844 5.223 -6.535) 8.836 22.529 ( 3.290 5.406 -0.593) 6.356 22.747 ( -7.121 -12.504 0.380) 14.395 =================== 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 3/31500 10.0 3101.697 3101.697 2881.143 0.000 0.000 0.000 3/31500 20.0 454.237 454.237 384.511 -0.000 -0.000 0.000 3/31500 30.0 114.270 114.270 96.853 -0.000 -0.000 0.000 3/31500 40.0 50.097 50.097 42.503 -0.000 -0.000 -0.000 3/31500 50.0 29.720 29.720 25.234 -0.000 -0.000 -0.000 3/31500 60.0 20.852 20.852 17.704 -0.000 -0.000 -0.000 3/31500 70.0 16.146 16.146 13.700 -0.000 -0.000 -0.000 3/31500 80.0 13.288 13.288 11.262 -0.000 -0.000 -0.000 3/31500 90.0 11.377 11.377 9.628 -0.000 -0.000 -0.000 3/31500 100.0 10.004 10.004 8.452 -0.000 -0.000 -0.000 3/31500 110.0 8.964 8.964 7.560 -0.000 -0.000 -0.000 3/31500 120.0 8.144 8.144 6.855 -0.000 -0.000 -0.000 3/31500 130.0 7.476 7.476 6.282 -0.000 -0.000 -0.000 3/31500 140.0 6.919 6.919 5.804 -0.000 -0.000 -0.000 3/31500 150.0 6.446 6.446 5.398 -0.000 -0.000 -0.000 3/31500 160.0 6.037 6.037 5.048 -0.000 -0.000 -0.000 3/31500 170.0 5.680 5.680 4.743 -0.000 -0.000 -0.000 3/31500 180.0 5.365 5.365 4.474 -0.000 -0.000 -0.000 3/31500 190.0 5.084 5.084 4.235 -0.000 -0.000 -0.000 3/31500 200.0 4.833 4.833 4.022 -0.000 -0.000 -0.000 3/31500 210.0 4.605 4.605 3.829 -0.000 -0.000 -0.000 3/31500 220.0 4.399 4.399 3.654 -0.000 -0.000 -0.000 3/31500 230.0 4.211 4.211 3.495 -0.000 -0.000 -0.000 3/31500 240.0 4.038 4.038 3.349 -0.000 -0.000 -0.000 3/31500 250.0 3.880 3.880 3.216 -0.000 -0.000 -0.000 3/31500 260.0 3.733 3.733 3.092 -0.000 -0.000 -0.000 3/31500 270.0 3.597 3.597 2.978 -0.000 -0.000 -0.000 3/31500 280.0 3.471 3.471 2.872 -0.000 -0.000 -0.000 3/31500 290.0 3.354 3.354 2.774 -0.000 -0.000 -0.000 3/31500 300.0 3.244 3.244 2.682 -0.000 -0.000 -0.000 3/31500 310.0 3.141 3.141 2.596 -0.000 -0.000 -0.000 3/31500 320.0 3.045 3.045 2.516 -0.000 -0.000 -0.000 3/31500 330.0 2.954 2.954 2.440 -0.000 -0.000 -0.000 3/31500 340.0 2.869 2.869 2.369 -0.000 -0.000 -0.000 3/31500 350.0 2.788 2.788 2.302 -0.000 -0.000 -0.000 3/31500 360.0 2.712 2.712 2.238 -0.000 -0.000 -0.000 3/31500 370.0 2.640 2.640 2.178 -0.000 -0.000 -0.000 3/31500 380.0 2.571 2.571 2.121 -0.000 -0.000 -0.000 3/31500 390.0 2.507 2.507 2.067 -0.000 -0.000 -0.000 3/31500 400.0 2.445 2.445 2.016 -0.000 -0.000 -0.000 3/31500 410.0 2.386 2.386 1.967 -0.000 -0.000 -0.000 3/31500 420.0 2.330 2.330 1.921 -0.000 -0.000 -0.000 3/31500 430.0 2.277 2.277 1.877 -0.000 -0.000 -0.000 3/31500 440.0 2.226 2.226 1.834 -0.000 -0.000 -0.000 3/31500 450.0 2.177 2.177 1.794 -0.000 -0.000 -0.000 3/31500 460.0 2.130 2.130 1.755 -0.000 -0.000 -0.000 3/31500 470.0 2.085 2.085 1.718 -0.000 -0.000 -0.000 3/31500 480.0 2.043 2.043 1.683 -0.000 -0.000 -0.000 3/31500 490.0 2.001 2.001 1.649 -0.000 -0.000 -0.000 3/31500 500.0 1.962 1.962 1.616 -0.000 -0.000 -0.000 3/31500 510.0 1.924 1.924 1.585 -0.000 -0.000 -0.000 3/31500 520.0 1.887 1.887 1.554 -0.000 -0.000 -0.000 3/31500 530.0 1.852 1.852 1.525 -0.000 -0.000 -0.000 3/31500 540.0 1.818 1.818 1.497 -0.000 -0.000 -0.000 3/31500 550.0 1.785 1.785 1.470 -0.000 -0.000 -0.000 3/31500 560.0 1.754 1.754 1.444 -0.000 -0.000 -0.000 3/31500 570.0 1.723 1.723 1.419 -0.000 -0.000 -0.000 3/31500 580.0 1.694 1.694 1.395 -0.000 -0.000 -0.000 3/31500 590.0 1.666 1.666 1.371 -0.000 -0.000 -0.000 3/31500 600.0 1.638 1.638 1.348 -0.000 -0.000 -0.000 3/31500 610.0 1.612 1.612 1.327 -0.000 -0.000 -0.000 3/31500 620.0 1.586 1.586 1.305 -0.000 -0.000 -0.000 3/31500 630.0 1.561 1.561 1.285 -0.000 -0.000 -0.000 3/31500 640.0 1.537 1.537 1.265 -0.000 -0.000 -0.000 3/31500 650.0 1.513 1.513 1.245 -0.000 -0.000 -0.000 3/31500 660.0 1.491 1.491 1.227 -0.000 -0.000 -0.000 3/31500 670.0 1.468 1.468 1.208 -0.000 -0.000 -0.000 3/31500 680.0 1.447 1.447 1.191 -0.000 -0.000 -0.000 3/31500 690.0 1.426 1.426 1.174 -0.000 -0.000 -0.000 3/31500 700.0 1.406 1.406 1.157 -0.000 -0.000 -0.000 3/31500 710.0 1.386 1.386 1.141 -0.000 -0.000 -0.000 3/31500 720.0 1.367 1.367 1.125 -0.000 -0.000 -0.000 3/31500 730.0 1.349 1.349 1.110 -0.000 -0.000 -0.000 3/31500 740.0 1.331 1.331 1.095 -0.000 -0.000 -0.000 3/31500 750.0 1.313 1.313 1.080 -0.000 -0.000 -0.000 3/31500 760.0 1.296 1.296 1.066 -0.000 -0.000 -0.000 3/31500 770.0 1.279 1.279 1.052 -0.000 -0.000 -0.000 3/31500 780.0 1.263 1.263 1.039 -0.000 -0.000 -0.000 3/31500 790.0 1.247 1.247 1.026 -0.000 -0.000 -0.000 3/31500 800.0 1.232 1.232 1.013 -0.000 -0.000 -0.000 3/31500 810.0 1.216 1.216 1.001 -0.000 -0.000 -0.000 3/31500 820.0 1.202 1.202 0.989 -0.000 -0.000 -0.000 3/31500 830.0 1.187 1.187 0.977 -0.000 -0.000 -0.000 3/31500 840.0 1.173 1.173 0.965 -0.000 -0.000 -0.000 3/31500 850.0 1.160 1.160 0.954 -0.000 -0.000 -0.000 3/31500 860.0 1.146 1.146 0.943 -0.000 -0.000 -0.000 3/31500 870.0 1.133 1.133 0.932 -0.000 -0.000 -0.000 3/31500 880.0 1.120 1.120 0.921 -0.000 -0.000 -0.000 3/31500 890.0 1.108 1.108 0.911 -0.000 -0.000 -0.000 3/31500 900.0 1.095 1.095 0.901 -0.000 -0.000 -0.000 3/31500 910.0 1.084 1.084 0.891 -0.000 -0.000 -0.000 3/31500 920.0 1.072 1.072 0.882 -0.000 -0.000 -0.000 3/31500 930.0 1.060 1.060 0.872 -0.000 -0.000 -0.000 3/31500 940.0 1.049 1.049 0.863 -0.000 -0.000 -0.000 3/31500 950.0 1.038 1.038 0.854 -0.000 -0.000 -0.000 3/31500 960.0 1.027 1.027 0.845 -0.000 -0.000 -0.000 3/31500 970.0 1.017 1.017 0.836 -0.000 -0.000 -0.000 3/31500 980.0 1.007 1.007 0.828 -0.000 -0.000 -0.000 3/31500 990.0 0.996 0.996 0.819 -0.000 -0.000 -0.000 3/31500 1000.0 0.986 0.986 0.811 -0.000 -0.000 -0.000 3/31500 Thermal conductivity related properties were written into "kappa-m10107.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:20:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|