----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:37:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.813024209324189 0.000000000000000 0.000000000000000 b -2.906512104662094 5.034226638088698 0.000000000000000 c 0.000000000000000 0.000000000000000 11.816558790000000 Atomic positions (fractional): *1 O 0.83461095689201 0.66922191378402 0.61129376577213 15.999 2 O 0.83461095689201 0.16538904310799 0.61129376577213 15.999 3 O 0.33077808621598 0.16538904310799 0.61129376577213 15.999 4 O 0.66922191378402 0.83461095689201 0.38870623422787 15.999 5 O 0.16538904310799 0.83461095689201 0.38870623422787 15.999 6 O 0.16538904310799 0.33077808621598 0.38870623422787 15.999 *7 O 0.83185889555844 0.66371779111689 0.19271839350706 15.999 8 O 0.83185889555844 0.16814110444156 0.19271839350706 15.999 9 O 0.33628220888311 0.16814110444156 0.19271839350706 15.999 *10 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 11 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 12 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 13 O 0.16814110444156 0.33628220888311 0.80728160649294 15.999 14 O 0.16814110444156 0.83185889555844 0.80728160649294 15.999 15 O 0.66371779111689 0.83185889555844 0.80728160649294 15.999 *16 Nb 0.66666666666667 0.33333333333333 0.10518980364204 92.906 17 Nb 0.33333333333333 0.66666666666667 0.89481019635796 92.906 *18 Nb 0.00000000000000 0.00000000000000 0.68249280946671 92.906 19 Nb 0.00000000000000 0.00000000000000 0.31750719053329 92.906 *20 Ba 0.66666666666667 0.33333333333333 0.42889339363532 137.327 21 Ba 0.33333333333333 0.66666666666667 0.57110660636468 137.327 *22 Ba 0.66666666666667 0.33333333333333 0.79039023743882 137.327 23 Ba 0.33333333333333 0.66666666666667 0.20960976256118 137.327 *24 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.813024209324189 0.000000000000000 0.000000000000000 b -2.906512104662094 5.034226638088698 0.000000000000000 c 0.000000000000000 0.000000000000000 11.816558790000000 Atomic positions (fractional): *1 O 0.83461095689201 0.66922191378402 0.61129376577213 15.999 > 1 2 O 0.83461095689201 0.16538904310799 0.61129376577213 15.999 > 2 3 O 0.33077808621598 0.16538904310799 0.61129376577213 15.999 > 3 4 O 0.66922191378402 0.83461095689201 0.38870623422787 15.999 > 4 5 O 0.16538904310799 0.83461095689201 0.38870623422787 15.999 > 5 6 O 0.16538904310799 0.33077808621598 0.38870623422787 15.999 > 6 *7 O 0.83185889555844 0.66371779111689 0.19271839350706 15.999 > 7 8 O 0.83185889555844 0.16814110444156 0.19271839350706 15.999 > 8 9 O 0.33628220888311 0.16814110444156 0.19271839350706 15.999 > 9 *10 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 10 11 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 11 12 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 12 13 O 0.16814110444156 0.33628220888311 0.80728160649294 15.999 > 13 14 O 0.16814110444156 0.83185889555844 0.80728160649294 15.999 > 14 15 O 0.66371779111689 0.83185889555844 0.80728160649294 15.999 > 15 *16 Nb 0.66666666666667 0.33333333333333 0.10518980364204 92.906 > 16 17 Nb 0.33333333333333 0.66666666666667 0.89481019635796 92.906 > 17 *18 Nb 0.00000000000000 0.00000000000000 0.68249280946671 92.906 > 18 19 Nb 0.00000000000000 0.00000000000000 0.31750719053329 92.906 > 19 *20 Ba 0.66666666666667 0.33333333333333 0.42889339363532 137.327 > 20 21 Ba 0.33333333333333 0.66666666666667 0.57110660636468 137.327 > 21 *22 Ba 0.66666666666667 0.33333333333333 0.79039023743882 137.327 > 22 23 Ba 0.33333333333333 0.66666666666667 0.20960976256118 137.327 > 23 *24 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.626048418648377 0.000000000000000 0.000000000000000 b -5.813024209324188 10.068453276177395 0.000000000000000 c 0.000000000000000 0.000000000000000 11.816558790000000 Atomic positions (fractional): *1 O 0.41730547844601 0.33461095689201 0.61129376577213 15.999 > 1 2 O 0.91730547844601 0.33461095689201 0.61129376577213 15.999 > 1 3 O 0.41730547844601 0.83461095689201 0.61129376577213 15.999 > 1 4 O 0.91730547844601 0.83461095689201 0.61129376577213 15.999 > 1 5 O 0.41730547844601 0.08269452155399 0.61129376577213 15.999 > 2 6 O 0.91730547844601 0.08269452155399 0.61129376577213 15.999 > 2 7 O 0.41730547844601 0.58269452155400 0.61129376577213 15.999 > 2 8 O 0.91730547844601 0.58269452155400 0.61129376577213 15.999 > 2 9 O 0.16538904310799 0.08269452155399 0.61129376577213 15.999 > 3 10 O 0.66538904310799 0.08269452155399 0.61129376577213 15.999 > 3 11 O 0.16538904310799 0.58269452155400 0.61129376577213 15.999 > 3 12 O 0.66538904310799 0.58269452155400 0.61129376577213 15.999 > 3 13 O 0.33461095689201 0.41730547844601 0.38870623422787 15.999 > 4 14 O 0.83461095689201 0.41730547844601 0.38870623422787 15.999 > 4 15 O 0.33461095689201 0.91730547844601 0.38870623422787 15.999 > 4 16 O 0.83461095689201 0.91730547844601 0.38870623422787 15.999 > 4 17 O 0.08269452155399 0.41730547844601 0.38870623422787 15.999 > 5 18 O 0.58269452155400 0.41730547844601 0.38870623422787 15.999 > 5 19 O 0.08269452155399 0.91730547844601 0.38870623422787 15.999 > 5 20 O 0.58269452155400 0.91730547844601 0.38870623422787 15.999 > 5 21 O 0.08269452155399 0.16538904310799 0.38870623422787 15.999 > 6 22 O 0.58269452155400 0.16538904310799 0.38870623422787 15.999 > 6 23 O 0.08269452155399 0.66538904310799 0.38870623422787 15.999 > 6 24 O 0.58269452155400 0.66538904310799 0.38870623422787 15.999 > 6 *25 O 0.41592944777922 0.33185889555844 0.19271839350706 15.999 > 7 26 O 0.91592944777922 0.33185889555844 0.19271839350706 15.999 > 7 27 O 0.41592944777922 0.83185889555844 0.19271839350706 15.999 > 7 28 O 0.91592944777922 0.83185889555844 0.19271839350706 15.999 > 7 29 O 0.41592944777922 0.08407055222078 0.19271839350706 15.999 > 8 30 O 0.91592944777922 0.08407055222078 0.19271839350706 15.999 > 8 31 O 0.41592944777922 0.58407055222078 0.19271839350706 15.999 > 8 32 O 0.91592944777922 0.58407055222078 0.19271839350706 15.999 > 8 33 O 0.16814110444156 0.08407055222078 0.19271839350706 15.999 > 9 34 O 0.66814110444156 0.08407055222078 0.19271839350706 15.999 > 9 35 O 0.16814110444156 0.58407055222078 0.19271839350706 15.999 > 9 36 O 0.66814110444156 0.58407055222078 0.19271839350706 15.999 > 9 *37 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 10 38 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 10 39 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 10 40 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 10 41 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 11 42 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 11 43 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 11 44 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 11 45 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 12 46 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 12 47 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 12 48 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 12 49 O 0.08407055222078 0.16814110444156 0.80728160649294 15.999 > 13 50 O 0.58407055222078 0.16814110444156 0.80728160649294 15.999 > 13 51 O 0.08407055222078 0.66814110444156 0.80728160649294 15.999 > 13 52 O 0.58407055222078 0.66814110444156 0.80728160649294 15.999 > 13 53 O 0.08407055222078 0.41592944777922 0.80728160649294 15.999 > 14 54 O 0.58407055222078 0.41592944777922 0.80728160649294 15.999 > 14 55 O 0.08407055222078 0.91592944777922 0.80728160649294 15.999 > 14 56 O 0.58407055222078 0.91592944777922 0.80728160649294 15.999 > 14 57 O 0.33185889555844 0.41592944777922 0.80728160649294 15.999 > 15 58 O 0.83185889555844 0.41592944777922 0.80728160649294 15.999 > 15 59 O 0.33185889555844 0.91592944777922 0.80728160649294 15.999 > 15 60 O 0.83185889555844 0.91592944777922 0.80728160649294 15.999 > 15 *61 Nb 0.33333333333333 0.16666666666667 0.10518980364204 92.906 > 16 62 Nb 0.83333333333333 0.16666666666667 0.10518980364204 92.906 > 16 63 Nb 0.33333333333333 0.66666666666667 0.10518980364204 92.906 > 16 64 Nb 0.83333333333333 0.66666666666667 0.10518980364204 92.906 > 16 65 Nb 0.16666666666667 0.33333333333333 0.89481019635796 92.906 > 17 66 Nb 0.66666666666667 0.33333333333333 0.89481019635796 92.906 > 17 67 Nb 0.16666666666667 0.83333333333333 0.89481019635796 92.906 > 17 68 Nb 0.66666666666667 0.83333333333333 0.89481019635796 92.906 > 17 *69 Nb 0.00000000000000 0.00000000000000 0.68249280946671 92.906 > 18 70 Nb 0.50000000000000 0.00000000000000 0.68249280946671 92.906 > 18 71 Nb 0.00000000000000 0.50000000000000 0.68249280946671 92.906 > 18 72 Nb 0.50000000000000 0.50000000000000 0.68249280946671 92.906 > 18 73 Nb 0.00000000000000 0.00000000000000 0.31750719053329 92.906 > 19 74 Nb 0.50000000000000 0.00000000000000 0.31750719053329 92.906 > 19 75 Nb 0.00000000000000 0.50000000000000 0.31750719053329 92.906 > 19 76 Nb 0.50000000000000 0.50000000000000 0.31750719053329 92.906 > 19 *77 Ba 0.33333333333333 0.16666666666667 0.42889339363532 137.327 > 20 78 Ba 0.83333333333333 0.16666666666667 0.42889339363532 137.327 > 20 79 Ba 0.33333333333333 0.66666666666667 0.42889339363532 137.327 > 20 80 Ba 0.83333333333333 0.66666666666667 0.42889339363532 137.327 > 20 81 Ba 0.16666666666667 0.33333333333333 0.57110660636468 137.327 > 21 82 Ba 0.66666666666667 0.33333333333333 0.57110660636468 137.327 > 21 83 Ba 0.16666666666667 0.83333333333333 0.57110660636468 137.327 > 21 84 Ba 0.66666666666667 0.83333333333333 0.57110660636468 137.327 > 21 *85 Ba 0.33333333333333 0.16666666666667 0.79039023743882 137.327 > 22 86 Ba 0.83333333333333 0.16666666666667 0.79039023743882 137.327 > 22 87 Ba 0.33333333333333 0.66666666666667 0.79039023743882 137.327 > 22 88 Ba 0.83333333333333 0.66666666666667 0.79039023743882 137.327 > 22 89 Ba 0.16666666666667 0.33333333333333 0.20960976256118 137.327 > 23 90 Ba 0.66666666666667 0.33333333333333 0.20960976256118 137.327 > 23 91 Ba 0.16666666666667 0.83333333333333 0.20960976256118 137.327 > 23 92 Ba 0.66666666666667 0.83333333333333 0.20960976256118 137.327 > 23 *93 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 24 94 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 24 95 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 24 96 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4999442 -0.0000000 0.0000000 0.0000000 5.4999442 0.0000000 0.0000000 0.0000000 4.7893448 -------------------------- Born effective charges -------------------------- 1 O -1.6623306 -0.0000000 -0.0000000 0.0000000 -3.4304533 -0.6990018 -0.0000000 -0.8646925 -2.1771666 2 O -2.9884226 0.7656196 -0.6053533 0.7656196 -2.1043612 0.3495009 -0.7488456 0.4323462 -2.1771666 3 O -2.9884226 -0.7656196 0.6053533 -0.7656196 -2.1043612 0.3495009 0.7488456 0.4323462 -2.1771666 4 O -2.9884226 -0.7656196 0.6053533 -0.7656196 -2.1043612 0.3495009 0.7488456 0.4323462 -2.1771666 5 O -2.9884226 0.7656196 -0.6053533 0.7656196 -2.1043612 0.3495009 -0.7488456 0.4323462 -2.1771666 6 O -1.6623306 -0.0000000 -0.0000000 0.0000000 -3.4304533 -0.6990018 -0.0000000 -0.8646925 -2.1771666 7 O -1.8310624 -0.0000000 -0.0000000 0.0000000 -4.2777233 -1.5970008 -0.0000000 -1.3666033 -2.4733731 8 O -3.6660581 1.0594353 -1.3830433 1.0594353 -2.4427276 0.7985004 -1.1835132 0.6833016 -2.4733731 9 O -3.6660581 -1.0594353 1.3830433 -1.0594353 -2.4427276 0.7985004 1.1835132 0.6833016 -2.4733731 10 O -4.0369500 1.2012804 -1.7226958 1.2012804 -2.6498308 0.9945989 -1.3501508 0.7795099 -2.6339800 11 O -4.0369500 -1.2012804 1.7226958 -1.2012804 -2.6498308 0.9945989 1.3501508 0.7795099 -2.6339800 12 O -1.9562713 -0.0000000 -0.0000000 0.0000000 -4.7305095 -1.9891978 -0.0000000 -1.5590199 -2.6339800 13 O -1.8310624 -0.0000000 -0.0000000 0.0000000 -4.2777233 -1.5970008 -0.0000000 -1.3666033 -2.4733731 14 O -3.6660581 1.0594353 -1.3830433 1.0594353 -2.4427276 0.7985004 -1.1835132 0.6833016 -2.4733731 15 O -3.6660581 -1.0594353 1.3830433 -1.0594353 -2.4427276 0.7985004 1.1835132 0.6833016 -2.4733731 16 Nb 8.1253229 -0.0000000 -0.0000000 0.0000000 8.1253229 0.0000000 -0.0000000 0.0000000 6.1315081 17 Nb 8.1253229 -0.0000000 -0.0000000 0.0000000 8.1253229 0.0000000 -0.0000000 0.0000000 6.1315081 18 Nb 6.3495119 -0.0000000 -0.0000000 0.0000000 6.3495119 0.0000000 -0.0000000 0.0000000 4.7488328 19 Nb 6.3495119 -0.0000000 -0.0000000 0.0000000 6.3495119 0.0000000 -0.0000000 0.0000000 4.7488328 20 Ba 2.9296514 -0.0000000 -0.0000000 0.0000000 2.9296514 0.0000000 -0.0000000 0.0000000 3.6730090 21 Ba 2.9296514 -0.0000000 -0.0000000 0.0000000 2.9296514 0.0000000 -0.0000000 0.0000000 3.6730090 22 Ba 2.9355557 -0.0000000 -0.0000000 0.0000000 2.9355557 0.0000000 -0.0000000 0.0000000 2.3786374 23 Ba 2.9355557 -0.0000000 -0.0000000 0.0000000 2.9355557 0.0000000 -0.0000000 0.0000000 2.3786374 24 Ba 2.9547959 -0.0000000 -0.0000000 0.0000000 2.9547959 0.0000000 -0.0000000 0.0000000 1.9412036 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 980 Number of blocks in projector: 697 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: 432 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 373 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 175 Use standard eigh solver. Tree of FC basis block matrices: - (980, 955), data: False |-- (175, 167), data: True |-- (373, 367), data: True |-- (432, 421), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 240 - Time: 0.945 Solver_block: 200 / 240 - Time: 1.201 Solver_block: 240 / 240 - Time: 0.494 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.819 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 980 Number of blocks in projector: 697 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: 432 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 373 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 175 Use standard eigh solver. Tree of FC basis block matrices: - (980, 955), data: False |-- (175, 167), data: True |-- (373, 367), data: True |-- (432, 421), 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 19:37:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:37:39]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.813024209324189 0.000000000000000 0.000000000000000 b -2.906512104662094 5.034226638088698 0.000000000000000 c 0.000000000000000 0.000000000000000 11.816558790000000 Atomic positions (fractional): 1 O 0.83461095689201 0.66922191378402 0.61129376577213 15.999 2 O 0.83461095689201 0.16538904310799 0.61129376577213 15.999 3 O 0.33077808621598 0.16538904310799 0.61129376577213 15.999 4 O 0.66922191378402 0.83461095689201 0.38870623422787 15.999 5 O 0.16538904310799 0.83461095689201 0.38870623422787 15.999 6 O 0.16538904310799 0.33077808621598 0.38870623422787 15.999 7 O 0.83185889555844 0.66371779111689 0.19271839350706 15.999 8 O 0.83185889555844 0.16814110444156 0.19271839350706 15.999 9 O 0.33628220888311 0.16814110444156 0.19271839350706 15.999 10 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 11 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 12 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 13 O 0.16814110444156 0.33628220888311 0.80728160649294 15.999 14 O 0.16814110444156 0.83185889555844 0.80728160649294 15.999 15 O 0.66371779111689 0.83185889555844 0.80728160649294 15.999 16 Nb 0.66666666666667 0.33333333333333 0.10518980364204 92.906 17 Nb 0.33333333333333 0.66666666666667 0.89481019635796 92.906 18 Nb 0.00000000000000 0.00000000000000 0.68249280946671 92.906 19 Nb 0.00000000000000 0.00000000000000 0.31750719053329 92.906 20 Ba 0.66666666666667 0.33333333333333 0.42889339363532 137.327 21 Ba 0.33333333333333 0.66666666666667 0.57110660636468 137.327 22 Ba 0.66666666666667 0.33333333333333 0.79039023743882 137.327 23 Ba 0.33333333333333 0.66666666666667 0.20960976256118 137.327 24 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.626048418648377 0.000000000000000 0.000000000000000 b -5.813024209324188 10.068453276177395 0.000000000000000 c 0.000000000000000 0.000000000000000 11.816558790000000 Atomic positions (fractional): 1 O 0.41730547844601 0.33461095689201 0.61129376577213 15.999 > 1 2 O 0.91730547844601 0.33461095689201 0.61129376577213 15.999 > 1 3 O 0.41730547844601 0.83461095689201 0.61129376577213 15.999 > 1 4 O 0.91730547844601 0.83461095689201 0.61129376577213 15.999 > 1 5 O 0.41730547844601 0.08269452155399 0.61129376577213 15.999 > 5 6 O 0.91730547844601 0.08269452155399 0.61129376577213 15.999 > 5 7 O 0.41730547844601 0.58269452155400 0.61129376577213 15.999 > 5 8 O 0.91730547844601 0.58269452155400 0.61129376577213 15.999 > 5 9 O 0.16538904310799 0.08269452155399 0.61129376577213 15.999 > 9 10 O 0.66538904310799 0.08269452155399 0.61129376577213 15.999 > 9 11 O 0.16538904310799 0.58269452155400 0.61129376577213 15.999 > 9 12 O 0.66538904310799 0.58269452155400 0.61129376577213 15.999 > 9 13 O 0.33461095689201 0.41730547844601 0.38870623422787 15.999 > 13 14 O 0.83461095689201 0.41730547844601 0.38870623422787 15.999 > 13 15 O 0.33461095689201 0.91730547844601 0.38870623422787 15.999 > 13 16 O 0.83461095689201 0.91730547844601 0.38870623422787 15.999 > 13 17 O 0.08269452155399 0.41730547844601 0.38870623422787 15.999 > 17 18 O 0.58269452155400 0.41730547844601 0.38870623422787 15.999 > 17 19 O 0.08269452155399 0.91730547844601 0.38870623422787 15.999 > 17 20 O 0.58269452155400 0.91730547844601 0.38870623422787 15.999 > 17 21 O 0.08269452155399 0.16538904310799 0.38870623422787 15.999 > 21 22 O 0.58269452155400 0.16538904310799 0.38870623422787 15.999 > 21 23 O 0.08269452155399 0.66538904310799 0.38870623422787 15.999 > 21 24 O 0.58269452155400 0.66538904310799 0.38870623422787 15.999 > 21 25 O 0.41592944777922 0.33185889555844 0.19271839350706 15.999 > 25 26 O 0.91592944777922 0.33185889555844 0.19271839350706 15.999 > 25 27 O 0.41592944777922 0.83185889555844 0.19271839350706 15.999 > 25 28 O 0.91592944777922 0.83185889555844 0.19271839350706 15.999 > 25 29 O 0.41592944777922 0.08407055222078 0.19271839350706 15.999 > 29 30 O 0.91592944777922 0.08407055222078 0.19271839350706 15.999 > 29 31 O 0.41592944777922 0.58407055222078 0.19271839350706 15.999 > 29 32 O 0.91592944777922 0.58407055222078 0.19271839350706 15.999 > 29 33 O 0.16814110444156 0.08407055222078 0.19271839350706 15.999 > 33 34 O 0.66814110444156 0.08407055222078 0.19271839350706 15.999 > 33 35 O 0.16814110444156 0.58407055222078 0.19271839350706 15.999 > 33 36 O 0.66814110444156 0.58407055222078 0.19271839350706 15.999 > 33 37 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 37 38 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 37 39 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 37 40 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 37 41 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 41 42 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 41 43 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 41 44 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 41 45 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 45 46 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 45 47 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 45 48 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 45 49 O 0.08407055222078 0.16814110444156 0.80728160649294 15.999 > 49 50 O 0.58407055222078 0.16814110444156 0.80728160649294 15.999 > 49 51 O 0.08407055222078 0.66814110444156 0.80728160649294 15.999 > 49 52 O 0.58407055222078 0.66814110444156 0.80728160649294 15.999 > 49 53 O 0.08407055222078 0.41592944777922 0.80728160649294 15.999 > 53 54 O 0.58407055222078 0.41592944777922 0.80728160649294 15.999 > 53 55 O 0.08407055222078 0.91592944777922 0.80728160649294 15.999 > 53 56 O 0.58407055222078 0.91592944777922 0.80728160649294 15.999 > 53 57 O 0.33185889555844 0.41592944777922 0.80728160649294 15.999 > 57 58 O 0.83185889555844 0.41592944777922 0.80728160649294 15.999 > 57 59 O 0.33185889555844 0.91592944777922 0.80728160649294 15.999 > 57 60 O 0.83185889555844 0.91592944777922 0.80728160649294 15.999 > 57 61 Nb 0.33333333333333 0.16666666666667 0.10518980364204 92.906 > 61 62 Nb 0.83333333333333 0.16666666666667 0.10518980364204 92.906 > 61 63 Nb 0.33333333333333 0.66666666666667 0.10518980364204 92.906 > 61 64 Nb 0.83333333333333 0.66666666666667 0.10518980364204 92.906 > 61 65 Nb 0.16666666666667 0.33333333333333 0.89481019635796 92.906 > 65 66 Nb 0.66666666666667 0.33333333333333 0.89481019635796 92.906 > 65 67 Nb 0.16666666666667 0.83333333333333 0.89481019635796 92.906 > 65 68 Nb 0.66666666666667 0.83333333333333 0.89481019635796 92.906 > 65 69 Nb 0.00000000000000 0.00000000000000 0.68249280946671 92.906 > 69 70 Nb 0.50000000000000 0.00000000000000 0.68249280946671 92.906 > 69 71 Nb 0.00000000000000 0.50000000000000 0.68249280946671 92.906 > 69 72 Nb 0.50000000000000 0.50000000000000 0.68249280946671 92.906 > 69 73 Nb 0.00000000000000 0.00000000000000 0.31750719053329 92.906 > 73 74 Nb 0.50000000000000 0.00000000000000 0.31750719053329 92.906 > 73 75 Nb 0.00000000000000 0.50000000000000 0.31750719053329 92.906 > 73 76 Nb 0.50000000000000 0.50000000000000 0.31750719053329 92.906 > 73 77 Ba 0.33333333333333 0.16666666666667 0.42889339363532 137.327 > 77 78 Ba 0.83333333333333 0.16666666666667 0.42889339363532 137.327 > 77 79 Ba 0.33333333333333 0.66666666666667 0.42889339363532 137.327 > 77 80 Ba 0.83333333333333 0.66666666666667 0.42889339363532 137.327 > 77 81 Ba 0.16666666666667 0.33333333333333 0.57110660636468 137.327 > 81 82 Ba 0.66666666666667 0.33333333333333 0.57110660636468 137.327 > 81 83 Ba 0.16666666666667 0.83333333333333 0.57110660636468 137.327 > 81 84 Ba 0.66666666666667 0.83333333333333 0.57110660636468 137.327 > 81 85 Ba 0.33333333333333 0.16666666666667 0.79039023743882 137.327 > 85 86 Ba 0.83333333333333 0.16666666666667 0.79039023743882 137.327 > 85 87 Ba 0.33333333333333 0.66666666666667 0.79039023743882 137.327 > 85 88 Ba 0.83333333333333 0.66666666666667 0.79039023743882 137.327 > 85 89 Ba 0.16666666666667 0.33333333333333 0.20960976256118 137.327 > 89 90 Ba 0.66666666666667 0.33333333333333 0.20960976256118 137.327 > 89 91 Ba 0.16666666666667 0.83333333333333 0.20960976256118 137.327 > 89 92 Ba 0.66666666666667 0.83333333333333 0.20960976256118 137.327 > 89 93 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 93 94 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 93 95 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 93 96 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4999442 -0.0000000 0.0000000 0.0000000 5.4999442 0.0000000 0.0000000 0.0000000 4.7893448 -------------------------- Born effective charges -------------------------- 1 O -1.6623306 -0.0000000 -0.0000000 0.0000000 -3.4304533 -0.6990018 -0.0000000 -0.8646925 -2.1771666 2 O -2.9884226 0.7656196 -0.6053533 0.7656196 -2.1043612 0.3495009 -0.7488456 0.4323462 -2.1771666 3 O -2.9884226 -0.7656196 0.6053533 -0.7656196 -2.1043612 0.3495009 0.7488456 0.4323462 -2.1771666 4 O -2.9884226 -0.7656196 0.6053533 -0.7656196 -2.1043612 0.3495009 0.7488456 0.4323462 -2.1771666 5 O -2.9884226 0.7656196 -0.6053533 0.7656196 -2.1043612 0.3495009 -0.7488456 0.4323462 -2.1771666 6 O -1.6623306 -0.0000000 -0.0000000 0.0000000 -3.4304533 -0.6990018 -0.0000000 -0.8646925 -2.1771666 7 O -1.8310624 -0.0000000 -0.0000000 0.0000000 -4.2777233 -1.5970008 -0.0000000 -1.3666033 -2.4733731 8 O -3.6660581 1.0594353 -1.3830433 1.0594353 -2.4427276 0.7985004 -1.1835132 0.6833016 -2.4733731 9 O -3.6660581 -1.0594353 1.3830433 -1.0594353 -2.4427276 0.7985004 1.1835132 0.6833016 -2.4733731 10 O -4.0369500 1.2012804 -1.7226958 1.2012804 -2.6498308 0.9945989 -1.3501508 0.7795099 -2.6339800 11 O -4.0369500 -1.2012804 1.7226958 -1.2012804 -2.6498308 0.9945989 1.3501508 0.7795099 -2.6339800 12 O -1.9562713 -0.0000000 -0.0000000 0.0000000 -4.7305095 -1.9891978 -0.0000000 -1.5590199 -2.6339800 13 O -1.8310624 -0.0000000 -0.0000000 0.0000000 -4.2777233 -1.5970008 -0.0000000 -1.3666033 -2.4733731 14 O -3.6660581 1.0594353 -1.3830433 1.0594353 -2.4427276 0.7985004 -1.1835132 0.6833016 -2.4733731 15 O -3.6660581 -1.0594353 1.3830433 -1.0594353 -2.4427276 0.7985004 1.1835132 0.6833016 -2.4733731 16 Nb 8.1253229 -0.0000000 -0.0000000 0.0000000 8.1253229 0.0000000 -0.0000000 0.0000000 6.1315081 17 Nb 8.1253229 -0.0000000 -0.0000000 0.0000000 8.1253229 0.0000000 -0.0000000 0.0000000 6.1315081 18 Nb 6.3495119 -0.0000000 -0.0000000 0.0000000 6.3495119 0.0000000 -0.0000000 0.0000000 4.7488328 19 Nb 6.3495119 -0.0000000 -0.0000000 0.0000000 6.3495119 0.0000000 -0.0000000 0.0000000 4.7488328 20 Ba 2.9296514 -0.0000000 -0.0000000 0.0000000 2.9296514 0.0000000 -0.0000000 0.0000000 3.6730090 21 Ba 2.9296514 -0.0000000 -0.0000000 0.0000000 2.9296514 0.0000000 -0.0000000 0.0000000 3.6730090 22 Ba 2.9355557 -0.0000000 -0.0000000 0.0000000 2.9355557 0.0000000 -0.0000000 0.0000000 2.3786374 23 Ba 2.9355557 -0.0000000 -0.0000000 0.0000000 2.9355557 0.0000000 -0.0000000 0.0000000 2.3786374 24 Ba 2.9547959 -0.0000000 -0.0000000 0.0000000 2.9547959 0.0000000 -0.0000000 0.0000000 1.9412036 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, 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[ 37, 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[ 61, 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[ 69, 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[ 77, 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[ 85, 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[ 93, 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: 0.00000012 (zzz) 0.00000012 (zzz) 0.00000012 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (zy) -0.00000002 (zy) 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 19:37:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:37:56]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.813024209324189 0.000000000000000 0.000000000000000 b -2.906512104662094 5.034226638088698 0.000000000000000 c 0.000000000000000 0.000000000000000 11.816558790000000 Atomic positions (fractional): 1 O 0.83461095689201 0.66922191378402 0.61129376577213 15.999 2 O 0.83461095689201 0.16538904310799 0.61129376577213 15.999 3 O 0.33077808621598 0.16538904310799 0.61129376577213 15.999 4 O 0.66922191378402 0.83461095689201 0.38870623422787 15.999 5 O 0.16538904310799 0.83461095689201 0.38870623422787 15.999 6 O 0.16538904310799 0.33077808621598 0.38870623422787 15.999 7 O 0.83185889555844 0.66371779111689 0.19271839350706 15.999 8 O 0.83185889555844 0.16814110444156 0.19271839350706 15.999 9 O 0.33628220888311 0.16814110444156 0.19271839350706 15.999 10 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 11 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 12 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 13 O 0.16814110444156 0.33628220888311 0.80728160649294 15.999 14 O 0.16814110444156 0.83185889555844 0.80728160649294 15.999 15 O 0.66371779111689 0.83185889555844 0.80728160649294 15.999 16 Nb 0.66666666666667 0.33333333333333 0.10518980364204 92.906 17 Nb 0.33333333333333 0.66666666666667 0.89481019635796 92.906 18 Nb 0.00000000000000 0.00000000000000 0.68249280946671 92.906 19 Nb 0.00000000000000 0.00000000000000 0.31750719053329 92.906 20 Ba 0.66666666666667 0.33333333333333 0.42889339363532 137.327 21 Ba 0.33333333333333 0.66666666666667 0.57110660636468 137.327 22 Ba 0.66666666666667 0.33333333333333 0.79039023743882 137.327 23 Ba 0.33333333333333 0.66666666666667 0.20960976256118 137.327 24 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.626048418648377 0.000000000000000 0.000000000000000 b -5.813024209324188 10.068453276177395 0.000000000000000 c 0.000000000000000 0.000000000000000 11.816558790000000 Atomic positions (fractional): 1 O 0.41730547844601 0.33461095689201 0.61129376577213 15.999 > 1 2 O 0.91730547844601 0.33461095689201 0.61129376577213 15.999 > 1 3 O 0.41730547844601 0.83461095689201 0.61129376577213 15.999 > 1 4 O 0.91730547844601 0.83461095689201 0.61129376577213 15.999 > 1 5 O 0.41730547844601 0.08269452155399 0.61129376577213 15.999 > 5 6 O 0.91730547844601 0.08269452155399 0.61129376577213 15.999 > 5 7 O 0.41730547844601 0.58269452155400 0.61129376577213 15.999 > 5 8 O 0.91730547844601 0.58269452155400 0.61129376577213 15.999 > 5 9 O 0.16538904310799 0.08269452155399 0.61129376577213 15.999 > 9 10 O 0.66538904310799 0.08269452155399 0.61129376577213 15.999 > 9 11 O 0.16538904310799 0.58269452155400 0.61129376577213 15.999 > 9 12 O 0.66538904310799 0.58269452155400 0.61129376577213 15.999 > 9 13 O 0.33461095689201 0.41730547844601 0.38870623422787 15.999 > 13 14 O 0.83461095689201 0.41730547844601 0.38870623422787 15.999 > 13 15 O 0.33461095689201 0.91730547844601 0.38870623422787 15.999 > 13 16 O 0.83461095689201 0.91730547844601 0.38870623422787 15.999 > 13 17 O 0.08269452155399 0.41730547844601 0.38870623422787 15.999 > 17 18 O 0.58269452155400 0.41730547844601 0.38870623422787 15.999 > 17 19 O 0.08269452155399 0.91730547844601 0.38870623422787 15.999 > 17 20 O 0.58269452155400 0.91730547844601 0.38870623422787 15.999 > 17 21 O 0.08269452155399 0.16538904310799 0.38870623422787 15.999 > 21 22 O 0.58269452155400 0.16538904310799 0.38870623422787 15.999 > 21 23 O 0.08269452155399 0.66538904310799 0.38870623422787 15.999 > 21 24 O 0.58269452155400 0.66538904310799 0.38870623422787 15.999 > 21 25 O 0.41592944777922 0.33185889555844 0.19271839350706 15.999 > 25 26 O 0.91592944777922 0.33185889555844 0.19271839350706 15.999 > 25 27 O 0.41592944777922 0.83185889555844 0.19271839350706 15.999 > 25 28 O 0.91592944777922 0.83185889555844 0.19271839350706 15.999 > 25 29 O 0.41592944777922 0.08407055222078 0.19271839350706 15.999 > 29 30 O 0.91592944777922 0.08407055222078 0.19271839350706 15.999 > 29 31 O 0.41592944777922 0.58407055222078 0.19271839350706 15.999 > 29 32 O 0.91592944777922 0.58407055222078 0.19271839350706 15.999 > 29 33 O 0.16814110444156 0.08407055222078 0.19271839350706 15.999 > 33 34 O 0.66814110444156 0.08407055222078 0.19271839350706 15.999 > 33 35 O 0.16814110444156 0.58407055222078 0.19271839350706 15.999 > 33 36 O 0.66814110444156 0.58407055222078 0.19271839350706 15.999 > 33 37 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 37 38 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 37 39 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 37 40 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 37 41 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 41 42 O 0.50000000000000 0.25000000000000 0.00000000000000 15.999 > 41 43 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 41 44 O 0.50000000000000 0.75000000000000 0.00000000000000 15.999 > 41 45 O 0.25000000000000 0.00000000000000 0.00000000000000 15.999 > 45 46 O 0.75000000000000 0.00000000000000 0.00000000000000 15.999 > 45 47 O 0.25000000000000 0.50000000000000 0.00000000000000 15.999 > 45 48 O 0.75000000000000 0.50000000000000 0.00000000000000 15.999 > 45 49 O 0.08407055222078 0.16814110444156 0.80728160649294 15.999 > 49 50 O 0.58407055222078 0.16814110444156 0.80728160649294 15.999 > 49 51 O 0.08407055222078 0.66814110444156 0.80728160649294 15.999 > 49 52 O 0.58407055222078 0.66814110444156 0.80728160649294 15.999 > 49 53 O 0.08407055222078 0.41592944777922 0.80728160649294 15.999 > 53 54 O 0.58407055222078 0.41592944777922 0.80728160649294 15.999 > 53 55 O 0.08407055222078 0.91592944777922 0.80728160649294 15.999 > 53 56 O 0.58407055222078 0.91592944777922 0.80728160649294 15.999 > 53 57 O 0.33185889555844 0.41592944777922 0.80728160649294 15.999 > 57 58 O 0.83185889555844 0.41592944777922 0.80728160649294 15.999 > 57 59 O 0.33185889555844 0.91592944777922 0.80728160649294 15.999 > 57 60 O 0.83185889555844 0.91592944777922 0.80728160649294 15.999 > 57 61 Nb 0.33333333333333 0.16666666666667 0.10518980364204 92.906 > 61 62 Nb 0.83333333333333 0.16666666666667 0.10518980364204 92.906 > 61 63 Nb 0.33333333333333 0.66666666666667 0.10518980364204 92.906 > 61 64 Nb 0.83333333333333 0.66666666666667 0.10518980364204 92.906 > 61 65 Nb 0.16666666666667 0.33333333333333 0.89481019635796 92.906 > 65 66 Nb 0.66666666666667 0.33333333333333 0.89481019635796 92.906 > 65 67 Nb 0.16666666666667 0.83333333333333 0.89481019635796 92.906 > 65 68 Nb 0.66666666666667 0.83333333333333 0.89481019635796 92.906 > 65 69 Nb 0.00000000000000 0.00000000000000 0.68249280946671 92.906 > 69 70 Nb 0.50000000000000 0.00000000000000 0.68249280946671 92.906 > 69 71 Nb 0.00000000000000 0.50000000000000 0.68249280946671 92.906 > 69 72 Nb 0.50000000000000 0.50000000000000 0.68249280946671 92.906 > 69 73 Nb 0.00000000000000 0.00000000000000 0.31750719053329 92.906 > 73 74 Nb 0.50000000000000 0.00000000000000 0.31750719053329 92.906 > 73 75 Nb 0.00000000000000 0.50000000000000 0.31750719053329 92.906 > 73 76 Nb 0.50000000000000 0.50000000000000 0.31750719053329 92.906 > 73 77 Ba 0.33333333333333 0.16666666666667 0.42889339363532 137.327 > 77 78 Ba 0.83333333333333 0.16666666666667 0.42889339363532 137.327 > 77 79 Ba 0.33333333333333 0.66666666666667 0.42889339363532 137.327 > 77 80 Ba 0.83333333333333 0.66666666666667 0.42889339363532 137.327 > 77 81 Ba 0.16666666666667 0.33333333333333 0.57110660636468 137.327 > 81 82 Ba 0.66666666666667 0.33333333333333 0.57110660636468 137.327 > 81 83 Ba 0.16666666666667 0.83333333333333 0.57110660636468 137.327 > 81 84 Ba 0.66666666666667 0.83333333333333 0.57110660636468 137.327 > 81 85 Ba 0.33333333333333 0.16666666666667 0.79039023743882 137.327 > 85 86 Ba 0.83333333333333 0.16666666666667 0.79039023743882 137.327 > 85 87 Ba 0.33333333333333 0.66666666666667 0.79039023743882 137.327 > 85 88 Ba 0.83333333333333 0.66666666666667 0.79039023743882 137.327 > 85 89 Ba 0.16666666666667 0.33333333333333 0.20960976256118 137.327 > 89 90 Ba 0.66666666666667 0.33333333333333 0.20960976256118 137.327 > 89 91 Ba 0.16666666666667 0.83333333333333 0.20960976256118 137.327 > 89 92 Ba 0.66666666666667 0.83333333333333 0.20960976256118 137.327 > 89 93 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 93 94 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 93 95 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 93 96 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4999442 -0.0000000 0.0000000 0.0000000 5.4999442 0.0000000 0.0000000 0.0000000 4.7893448 -------------------------- Born effective charges -------------------------- 1 O -1.6623306 -0.0000000 -0.0000000 0.0000000 -3.4304533 -0.6990018 -0.0000000 -0.8646925 -2.1771666 2 O -2.9884226 0.7656196 -0.6053533 0.7656196 -2.1043612 0.3495009 -0.7488456 0.4323462 -2.1771666 3 O -2.9884226 -0.7656196 0.6053533 -0.7656196 -2.1043612 0.3495009 0.7488456 0.4323462 -2.1771666 4 O -2.9884226 -0.7656196 0.6053533 -0.7656196 -2.1043612 0.3495009 0.7488456 0.4323462 -2.1771666 5 O -2.9884226 0.7656196 -0.6053533 0.7656196 -2.1043612 0.3495009 -0.7488456 0.4323462 -2.1771666 6 O -1.6623306 -0.0000000 -0.0000000 0.0000000 -3.4304533 -0.6990018 -0.0000000 -0.8646925 -2.1771666 7 O -1.8310624 -0.0000000 -0.0000000 0.0000000 -4.2777233 -1.5970008 -0.0000000 -1.3666033 -2.4733731 8 O -3.6660581 1.0594353 -1.3830433 1.0594353 -2.4427276 0.7985004 -1.1835132 0.6833016 -2.4733731 9 O -3.6660581 -1.0594353 1.3830433 -1.0594353 -2.4427276 0.7985004 1.1835132 0.6833016 -2.4733731 10 O -4.0369500 1.2012804 -1.7226958 1.2012804 -2.6498308 0.9945989 -1.3501508 0.7795099 -2.6339800 11 O -4.0369500 -1.2012804 1.7226958 -1.2012804 -2.6498308 0.9945989 1.3501508 0.7795099 -2.6339800 12 O -1.9562713 -0.0000000 -0.0000000 0.0000000 -4.7305095 -1.9891978 -0.0000000 -1.5590199 -2.6339800 13 O -1.8310624 -0.0000000 -0.0000000 0.0000000 -4.2777233 -1.5970008 -0.0000000 -1.3666033 -2.4733731 14 O -3.6660581 1.0594353 -1.3830433 1.0594353 -2.4427276 0.7985004 -1.1835132 0.6833016 -2.4733731 15 O -3.6660581 -1.0594353 1.3830433 -1.0594353 -2.4427276 0.7985004 1.1835132 0.6833016 -2.4733731 16 Nb 8.1253229 -0.0000000 -0.0000000 0.0000000 8.1253229 0.0000000 -0.0000000 0.0000000 6.1315081 17 Nb 8.1253229 -0.0000000 -0.0000000 0.0000000 8.1253229 0.0000000 -0.0000000 0.0000000 6.1315081 18 Nb 6.3495119 -0.0000000 -0.0000000 0.0000000 6.3495119 0.0000000 -0.0000000 0.0000000 4.7488328 19 Nb 6.3495119 -0.0000000 -0.0000000 0.0000000 6.3495119 0.0000000 -0.0000000 0.0000000 4.7488328 20 Ba 2.9296514 -0.0000000 -0.0000000 0.0000000 2.9296514 0.0000000 -0.0000000 0.0000000 3.6730090 21 Ba 2.9296514 -0.0000000 -0.0000000 0.0000000 2.9296514 0.0000000 -0.0000000 0.0000000 3.6730090 22 Ba 2.9355557 -0.0000000 -0.0000000 0.0000000 2.9355557 0.0000000 -0.0000000 0.0000000 2.3786374 23 Ba 2.9355557 -0.0000000 -0.0000000 0.0000000 2.9355557 0.0000000 -0.0000000 0.0000000 2.3786374 24 Ba 2.9547959 -0.0000000 -0.0000000 0.0000000 2.9547959 0.0000000 -0.0000000 0.0000000 1.9412036 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000012 (zzz) 0.00000012 (zzz) 0.00000012 (zzz) 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 4 ] 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: 0.59, Number of G-points: 307, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 2.247 ( 0.000 0.000 0.000) 0.000 2.381 ( 0.000 0.000 0.000) 0.000 2.381 ( 0.000 0.000 0.000) 0.000 2.610 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 3.175 ( 0.000 0.000 0.000) 0.000 3.175 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.838 ( 0.000 0.000 0.000) 0.000 4.424 ( 0.000 0.000 0.000) 0.000 4.424 ( 0.000 0.000 0.000) 0.000 4.510 ( 0.000 0.000 0.000) 0.000 4.510 ( 0.000 0.000 0.000) 0.000 4.878 ( 0.000 0.000 0.000) 0.000 4.878 ( 0.000 0.000 0.000) 0.000 5.043 ( 0.000 0.000 0.000) 0.000 5.117 ( 0.000 0.000 0.000) 0.000 5.857 ( 0.000 0.000 0.000) 0.000 5.857 ( 0.000 0.000 0.000) 0.000 6.511 ( 0.000 0.000 0.000) 0.000 6.602 ( 0.000 0.000 0.000) 0.000 6.884 ( 0.000 0.000 0.000) 0.000 6.884 ( 0.000 0.000 0.000) 0.000 6.892 ( 0.000 0.000 0.000) 0.000 6.892 ( 0.000 0.000 0.000) 0.000 7.520 ( 0.000 0.000 0.000) 0.000 7.740 ( 0.000 0.000 0.000) 0.000 7.740 ( 0.000 0.000 0.000) 0.000 8.403 ( 0.000 0.000 0.000) 0.000 8.758 ( 0.000 0.000 0.000) 0.000 8.758 ( 0.000 0.000 0.000) 0.000 9.096 ( 0.000 0.000 0.000) 0.000 9.210 ( 0.000 0.000 0.000) 0.000 9.210 ( 0.000 0.000 0.000) 0.000 10.098 ( 0.000 0.000 0.000) 0.000 10.098 ( 0.000 0.000 0.000) 0.000 10.922 ( 0.000 0.000 0.000) 0.000 10.922 ( 0.000 0.000 0.000) 0.000 11.732 ( 0.000 0.000 0.000) 0.000 11.786 ( 0.000 0.000 0.000) 0.000 11.786 ( 0.000 0.000 0.000) 0.000 12.038 ( 0.000 0.000 0.000) 0.000 12.054 ( 0.000 0.000 0.000) 0.000 12.445 ( 0.000 0.000 0.000) 0.000 14.497 ( 0.000 0.000 0.000) 0.000 14.497 ( 0.000 0.000 0.000) 0.000 16.334 ( 0.000 0.000 0.000) 0.000 16.334 ( 0.000 0.000 0.000) 0.000 16.397 ( 0.000 0.000 0.000) 0.000 16.397 ( 0.000 0.000 0.000) 0.000 16.951 ( 0.000 0.000 0.000) 0.000 20.481 ( 0.000 0.000 0.000) 0.000 20.481 ( 0.000 0.000 0.000) 0.000 20.726 ( 0.000 0.000 0.000) 0.000 20.726 ( 0.000 0.000 0.000) 0.000 22.446 ( 0.000 0.000 0.000) 0.000 23.261 ( 0.000 0.000 0.000) 0.000 24.897 ( 0.000 0.000 0.000) 0.000 24.933 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 26.276 15.170 -7.748) 31.314 0.636 ( 26.489 15.294 -11.086) 32.534 1.203 ( 49.315 28.472 10.705) 57.942 1.953 ( -1.506 -0.870 15.160) 15.259 2.133 ( -1.780 -1.027 -13.784) 13.936 2.392 ( 10.173 5.873 -2.166) 11.945 2.428 ( 2.321 1.340 13.287) 13.554 2.472 ( 8.798 5.080 -10.945) 14.933 2.826 ( -4.657 -2.689 0.239) 5.383 2.839 ( 17.125 9.887 2.461) 19.927 2.938 ( 5.324 3.074 -1.991) 6.462 3.083 ( -4.024 -2.323 4.327) 6.349 3.092 ( -3.729 -2.153 -1.694) 4.627 3.241 ( 1.919 1.108 -2.417) 3.279 3.242 ( 0.687 0.397 0.913) 1.209 3.376 ( 1.994 1.151 0.051) 2.303 3.559 ( -2.052 -1.185 0.058) 2.370 3.567 ( 10.007 5.778 -0.150) 11.556 3.853 ( 11.703 6.757 -0.158) 13.515 3.859 ( 2.304 1.330 1.126) 2.889 3.869 ( 15.248 8.804 -0.437) 17.613 4.442 ( 0.266 0.154 -0.082) 0.318 4.446 ( -2.558 -1.477 6.386) 7.035 4.502 ( 0.438 0.253 0.060) 0.509 4.570 ( 7.658 4.421 -6.458) 10.950 4.842 ( -1.415 -0.817 -3.616) 3.968 4.890 ( 1.971 1.138 -0.762) 2.400 5.061 ( 14.604 8.431 0.226) 16.864 5.196 ( 10.759 6.211 -1.319) 12.493 5.251 ( 10.229 5.906 0.103) 11.812 5.913 ( 4.679 2.701 1.618) 5.640 6.485 ( -1.618 -0.934 0.724) 2.004 6.509 ( -7.124 -4.113 -1.071) 8.296 6.762 ( 1.727 0.997 3.032) 3.628 6.903 ( 1.827 1.055 -3.298) 3.915 6.981 ( 7.447 4.299 0.849) 8.640 7.013 ( 9.109 5.259 1.848) 10.680 7.642 ( 10.282 5.936 0.154) 11.873 7.736 ( -0.012 -0.007 0.806) 0.806 7.746 ( 5.220 3.014 -1.680) 6.258 8.392 ( -0.976 -0.564 0.230) 1.150 8.711 ( -3.122 -1.802 7.539) 8.357 8.738 ( -1.670 -0.964 -4.552) 4.943 9.088 ( -2.858 -1.650 -6.413) 7.212 9.209 ( 0.039 0.023 1.753) 1.754 9.227 ( 3.385 1.954 2.256) 4.513 10.066 ( -2.634 -1.521 2.580) 3.988 10.086 ( -0.757 -0.437 -2.880) 3.010 10.837 ( -6.526 -3.768 1.980) 7.792 10.881 ( -3.579 -2.067 -1.222) 4.310 11.304 ( -0.064 -0.037 -1.131) 1.134 11.712 ( -2.444 -1.411 -0.444) 2.857 11.730 ( -3.220 -1.859 0.788) 3.800 11.753 ( -2.912 -1.681 0.070) 3.363 12.092 ( 4.186 2.417 -1.668) 5.113 12.123 ( 4.728 2.730 0.991) 5.549 12.486 ( 3.641 2.102 0.043) 4.205 14.471 ( -2.190 -1.264 -0.130) 2.532 14.857 ( -10.620 -6.131 -0.397) 12.269 15.915 ( -27.122 -15.659 1.510) 31.354 16.340 ( 0.611 0.353 -0.998) 1.222 16.391 ( -0.510 -0.295 1.145) 1.287 17.350 ( 19.862 11.467 8.877) 24.592 18.449 ( -4.364 -2.520 -5.880) 7.744 20.482 ( 0.051 0.029 -0.332) 0.337 20.634 ( 12.960 7.482 0.512) 14.973 20.728 ( 0.151 0.087 0.294) 0.342 22.478 ( 2.206 1.273 -0.061) 2.547 23.142 ( 2.738 1.581 -10.215) 10.693 23.215 ( -3.419 -1.974 7.093) 8.118 24.872 ( -2.183 -1.260 -0.232) 2.531 24.912 ( -1.878 -1.084 0.383) 2.202 ======================= Grid point 2 (3/50) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 25.658 14.814 -6.365) 30.303 1.200 ( 22.453 12.963 -8.972) 27.435 1.952 ( 1.820 1.051 14.898) 15.045 1.998 ( 10.376 5.991 0.393) 11.988 2.305 ( 17.702 10.220 0.348) 20.444 2.530 ( 13.204 7.623 10.684) 18.617 2.576 ( 6.097 3.520 -10.034) 12.258 2.727 ( -2.466 -1.424 -2.027) 3.495 2.770 ( 10.326 5.962 -3.085) 12.316 2.960 ( -3.775 -2.180 -1.996) 4.795 3.001 ( 3.765 2.174 6.157) 7.537 3.080 ( 1.972 1.138 1.221) 2.583 3.172 ( 1.020 0.589 3.605) 3.793 3.195 ( -3.976 -2.295 -1.125) 4.727 3.394 ( 17.134 9.892 -2.307) 19.919 3.410 ( -0.436 -0.252 0.531) 0.732 3.527 ( 0.305 0.176 -0.295) 0.460 3.867 ( 15.245 8.802 -0.091) 17.604 3.912 ( 2.307 1.332 1.565) 3.089 4.217 ( 17.897 10.333 -1.838) 20.748 4.298 ( 12.576 7.261 -0.084) 14.522 4.374 ( 5.085 2.936 3.977) 7.091 4.406 ( -1.527 -0.882 -0.591) 1.860 4.568 ( 4.600 2.656 1.293) 5.467 4.732 ( 5.540 3.198 -12.036) 13.631 4.900 ( 5.732 3.309 -0.585) 6.644 4.994 ( 7.241 4.181 -1.598) 8.513 5.425 ( 12.986 7.497 0.238) 14.996 5.521 ( 17.692 10.214 -1.224) 20.466 5.528 ( 12.932 7.466 0.461) 14.940 6.053 ( 6.750 3.897 1.268) 7.897 6.322 ( -7.724 -4.459 1.333) 9.017 6.451 ( -1.305 -0.753 3.233) 3.567 6.810 ( 2.839 1.639 2.487) 4.115 6.968 ( 3.945 2.278 -2.313) 5.109 7.191 ( 10.214 5.897 1.080) 11.844 7.246 ( 9.701 5.601 -0.115) 11.203 7.764 ( 3.811 2.200 1.135) 4.544 7.906 ( 7.770 4.486 -4.689) 10.123 7.959 ( 15.210 8.782 -0.138) 17.564 8.367 ( -0.817 -0.472 1.931) 2.149 8.656 ( -1.313 -0.758 7.858) 8.003 8.696 ( -1.125 -0.650 -8.003) 8.107 8.989 ( -3.740 -2.159 -0.786) 4.390 9.228 ( 2.208 1.275 4.388) 5.074 9.355 ( 6.855 3.958 -0.682) 7.945 9.988 ( -3.816 -2.203 3.248) 5.474 10.052 ( -2.185 -1.261 -6.001) 6.510 10.664 ( -8.137 -4.698 3.911) 10.178 10.756 ( -7.344 -4.240 -1.783) 8.666 11.300 ( -0.203 -0.117 -2.087) 2.100 11.610 ( -5.221 -3.014 -0.146) 6.030 11.648 ( -6.363 -3.674 0.082) 7.348 11.674 ( -2.715 -1.568 0.483) 3.172 12.200 ( 4.706 2.717 -4.776) 7.235 12.240 ( 5.420 3.129 3.371) 7.109 12.610 ( 6.866 3.964 0.193) 7.931 14.398 ( -4.118 -2.377 -0.235) 4.761 14.526 ( -17.309 -9.993 -0.085) 19.986 15.348 ( -21.457 -12.388 2.320) 24.885 16.362 ( 1.206 0.696 -1.589) 2.113 16.376 ( -0.807 -0.466 1.866) 2.086 17.682 ( 9.038 5.218 10.841) 15.048 18.339 ( -4.694 -2.710 -8.276) 9.893 20.484 ( 0.138 0.079 -0.575) 0.596 20.732 ( 0.104 0.060 0.500) 0.514 21.039 ( 21.160 12.217 1.979) 24.514 22.513 ( 0.240 0.139 0.039) 0.280 23.077 ( -6.150 -3.551 -5.337) 8.883 23.251 ( 4.289 2.476 0.704) 5.002 24.800 ( -3.986 -2.302 -0.665) 4.651 24.842 ( -4.275 -2.468 0.971) 5.031 ======================= Grid point 3 (4/50) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 16.273 9.395 -4.503) 19.322 1.715 ( 19.272 11.127 -5.351) 22.888 2.053 ( 7.302 4.216 6.934) 10.917 2.124 ( 4.090 2.361 -0.572) 4.757 2.480 ( 5.545 3.201 2.949) 7.049 2.614 ( -1.634 -0.943 -1.785) 2.597 2.628 ( -2.968 -1.713 1.162) 3.619 2.825 ( 2.062 1.190 -6.817) 7.221 2.871 ( -2.569 -1.483 1.047) 3.146 3.022 ( -1.143 -0.660 -1.142) 1.746 3.091 ( 4.057 2.342 0.055) 4.685 3.108 ( -4.490 -2.592 3.066) 6.024 3.133 ( 3.331 1.923 2.429) 4.549 3.332 ( 17.694 10.215 2.224) 20.552 3.335 ( -4.049 -2.338 -0.180) 4.679 3.586 ( 3.807 2.198 2.837) 5.232 3.707 ( 7.279 4.203 -0.766) 8.440 3.943 ( 2.243 1.295 5.754) 6.310 4.177 ( 7.853 4.534 1.055) 9.129 4.398 ( 7.639 4.411 -1.104) 8.890 4.436 ( 9.371 5.410 -0.756) 10.847 4.526 ( 3.547 2.048 -0.583) 4.137 4.619 ( 1.329 0.767 -4.027) 4.309 4.813 ( 18.861 10.890 -2.228) 21.893 4.944 ( 15.082 8.708 -5.502) 18.263 5.042 ( 5.268 3.041 -1.855) 6.360 5.220 ( 12.184 7.034 -0.734) 14.088 5.598 ( 2.505 1.447 -4.819) 5.620 5.809 ( 10.933 6.312 0.699) 12.644 5.885 ( 12.316 7.110 4.996) 15.073 6.168 ( 1.863 1.076 -2.069) 2.985 6.242 ( 1.662 0.959 5.727) 6.040 6.425 ( -0.680 -0.393 6.061) 6.112 6.925 ( 7.432 4.291 -3.246) 9.175 7.086 ( 6.249 3.608 1.966) 7.479 7.409 ( 7.806 4.507 1.728) 9.178 7.417 ( 5.799 3.348 -2.000) 6.988 7.912 ( 7.161 4.134 1.381) 8.383 8.046 ( 3.977 2.296 -7.286) 8.613 8.188 ( 2.010 1.161 -6.161) 6.584 8.381 ( 2.397 1.384 3.138) 4.184 8.611 ( -3.937 -2.273 2.956) 5.423 8.781 ( 10.216 5.898 -3.350) 12.263 9.029 ( 8.995 5.193 6.726) 12.374 9.347 ( 8.738 5.045 6.183) 11.834 9.519 ( 7.033 4.061 -0.297) 8.127 9.917 ( -1.572 -0.908 0.840) 2.000 9.992 ( -2.897 -1.672 -8.882) 9.491 10.462 ( -9.779 -5.646 5.184) 12.425 10.547 ( -10.632 -6.138 -1.449) 12.362 11.295 ( -0.306 -0.177 -2.258) 2.286 11.457 ( -10.399 -6.004 0.041) 12.008 11.487 ( -5.315 -3.068 -0.105) 6.138 11.601 ( -3.412 -1.970 -0.282) 3.950 12.295 ( 3.482 2.010 -4.502) 6.036 12.366 ( 5.253 3.033 2.888) 6.718 12.777 ( 7.168 4.139 0.288) 8.282 14.116 ( -17.340 -10.011 0.464) 20.028 14.292 ( -4.822 -2.784 -0.259) 5.574 14.938 ( -14.361 -8.291 1.394) 16.641 16.356 ( -0.811 -0.468 1.858) 2.081 16.393 ( 1.414 0.816 -1.545) 2.248 17.807 ( 2.959 1.708 7.580) 8.314 18.243 ( -3.685 -2.127 -5.808) 7.200 20.488 ( 0.210 0.121 -0.623) 0.669 20.732 ( -0.070 -0.040 0.535) 0.541 21.545 ( 21.762 12.564 2.642) 25.267 22.469 ( -4.127 -2.383 0.753) 4.824 22.950 ( -4.253 -2.455 -2.805) 5.655 23.335 ( 2.703 1.560 -1.924) 3.666 24.695 ( -5.133 -2.963 0.152) 5.929 24.723 ( -5.660 -3.268 0.179) 6.538 ======================= Grid point 4 (5/50) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 8.483 4.898 0.604) 9.814 2.056 ( 10.366 5.985 -3.564) 12.489 2.181 ( 0.925 0.534 -0.742) 1.301 2.271 ( 9.563 5.521 -2.956) 11.432 2.517 ( -4.053 -2.340 4.971) 6.828 2.621 ( 5.219 3.013 -2.083) 6.377 2.640 ( 3.479 2.009 0.569) 4.058 2.856 ( 2.481 1.433 1.602) 3.283 2.858 ( -2.239 -1.293 -2.242) 3.422 2.943 ( -2.094 -1.209 -0.674) 2.510 3.020 ( -1.199 -0.692 -0.839) 1.619 3.021 ( -4.666 -2.694 0.299) 5.396 3.092 ( -6.438 -3.717 -0.734) 7.470 3.276 ( -5.364 -3.097 -1.785) 6.446 3.616 ( -1.324 -0.764 3.899) 4.188 3.620 ( 3.400 1.963 -0.079) 3.926 3.833 ( 9.105 5.257 2.332) 10.769 4.123 ( 10.921 6.305 10.110) 16.163 4.256 ( 0.597 0.344 2.082) 2.193 4.488 ( -3.204 -1.850 -2.054) 4.231 4.528 ( -1.321 -0.762 -3.910) 4.197 4.672 ( 8.509 4.912 -5.731) 11.374 4.688 ( 8.452 4.880 0.418) 9.769 5.060 ( -3.957 -2.284 -0.137) 4.571 5.251 ( 16.288 9.404 -3.625) 19.154 5.289 ( 12.606 7.278 -3.580) 14.990 5.527 ( 14.015 8.092 2.548) 16.383 5.608 ( -0.715 -0.413 -3.296) 3.398 6.001 ( 4.658 2.690 -0.144) 5.381 6.098 ( 6.991 4.037 4.129) 9.068 6.108 ( -5.936 -3.427 -2.380) 7.256 6.333 ( 4.161 2.402 5.205) 7.084 6.426 ( 0.359 0.208 3.882) 3.904 7.111 ( 7.224 4.171 -5.475) 9.978 7.232 ( 5.786 3.340 5.423) 8.605 7.520 ( 1.938 1.119 2.216) 3.149 7.564 ( 7.383 4.263 -2.911) 9.009 7.958 ( -4.439 -2.563 2.772) 5.828 8.123 ( 3.277 1.892 -5.821) 6.942 8.153 ( -1.878 -1.085 -10.229) 10.456 8.451 ( 2.603 1.503 1.225) 3.246 8.497 ( -4.537 -2.620 2.626) 5.860 9.088 ( 14.476 8.358 4.552) 17.324 9.356 ( 17.367 10.027 9.325) 22.116 9.547 ( 4.860 2.806 1.645) 5.848 9.658 ( 4.679 2.702 -0.094) 5.404 9.924 ( -3.057 -1.765 -12.774) 13.252 9.975 ( 6.496 3.751 -1.408) 7.632 10.204 ( -12.485 -7.208 6.537) 15.829 10.306 ( -7.980 -4.607 -0.300) 9.219 11.180 ( -12.929 -7.465 0.005) 14.929 11.286 ( -0.384 -0.222 -1.258) 1.334 11.380 ( -3.631 -2.096 -0.217) 4.198 11.530 ( -2.462 -1.422 -0.727) 2.935 12.356 ( 1.803 1.041 -2.435) 3.204 12.467 ( 3.270 1.888 1.294) 3.991 12.919 ( 4.840 2.795 0.234) 5.594 13.777 ( -11.230 -6.484 0.578) 12.980 14.194 ( -3.342 -1.929 -0.168) 3.862 14.691 ( -7.136 -4.120 0.553) 8.258 16.341 ( -0.506 -0.292 1.160) 1.299 16.421 ( 0.941 0.543 -0.956) 1.447 17.851 ( 1.269 0.733 3.273) 3.586 18.172 ( -2.370 -1.368 -2.357) 3.612 20.492 ( 0.173 0.100 -0.411) 0.457 20.729 ( -0.135 -0.078 0.352) 0.385 21.982 ( 15.025 8.674 1.754) 17.437 22.354 ( -4.770 -2.754 0.778) 5.562 22.889 ( -1.275 -0.736 -1.279) 1.950 23.366 ( 0.050 0.029 -1.675) 1.676 24.571 ( -4.831 -2.789 1.300) 5.727 24.615 ( -3.419 -1.974 -1.092) 4.097 ======================= Grid point 5 (6/50) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( -0.000 -0.000 -0.000) 0.000 2.164 ( -0.000 -0.000 -0.000) 0.000 2.205 ( 0.000 0.000 0.000) 0.000 2.345 ( 0.000 0.000 -0.000) 0.000 2.539 ( -0.000 -0.000 -0.000) 0.000 2.655 ( 0.000 0.000 -0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 -0.000) 0.000 2.929 ( 0.000 0.000 -0.000) 0.000 2.939 ( -0.000 -0.000 -0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 3.028 ( -0.000 -0.000 -0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.131 ( 0.000 0.000 0.000) 0.000 3.590 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 -0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.231 ( -0.000 -0.000 -0.000) 0.000 4.273 ( 0.000 0.000 -0.000) 0.000 4.435 ( 0.000 0.000 -0.000) 0.000 4.508 ( 0.000 0.000 -0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 4.879 ( 0.000 0.000 -0.000) 0.000 4.898 ( 0.000 0.000 0.000) 0.000 5.451 ( 0.000 0.000 -0.000) 0.000 5.459 ( 0.000 0.000 0.000) 0.000 5.584 ( 0.000 0.000 0.000) 0.000 5.823 ( 0.000 0.000 -0.000) 0.000 5.873 ( -0.000 -0.000 -0.000) 0.000 6.088 ( 0.000 0.000 -0.000) 0.000 6.189 ( 0.000 0.000 0.000) 0.000 6.383 ( 0.000 0.000 -0.000) 0.000 6.430 ( 0.000 0.000 -0.000) 0.000 7.201 ( 0.000 0.000 -0.000) 0.000 7.311 ( 0.000 0.000 0.000) 0.000 7.533 ( 0.000 0.000 0.000) 0.000 7.698 ( 0.000 0.000 0.000) 0.000 7.842 ( -0.000 -0.000 0.000) 0.000 8.126 ( 0.000 0.000 -0.000) 0.000 8.172 ( 0.000 0.000 0.000) 0.000 8.424 ( 0.000 0.000 0.000) 0.000 8.496 ( 0.000 0.000 -0.000) 0.000 9.316 ( 0.000 0.000 0.000) 0.000 9.561 ( 0.000 0.000 -0.000) 0.000 9.689 ( 0.000 0.000 0.000) 0.000 9.719 ( 0.000 0.000 0.000) 0.000 9.814 ( 0.000 0.000 -0.000) 0.000 10.004 ( 0.000 0.000 0.000) 0.000 10.012 ( 0.000 0.000 0.000) 0.000 10.302 ( 0.000 0.000 -0.000) 0.000 10.978 ( 0.000 0.000 -0.000) 0.000 11.281 ( 0.000 0.000 0.000) 0.000 11.336 ( 0.000 0.000 0.000) 0.000 11.500 ( 0.000 0.000 0.000) 0.000 12.377 ( 0.000 0.000 -0.000) 0.000 12.506 ( 0.000 0.000 0.000) 0.000 12.980 ( 0.000 0.000 -0.000) 0.000 13.641 ( 0.000 0.000 -0.000) 0.000 14.153 ( 0.000 0.000 0.000) 0.000 14.610 ( 0.000 0.000 0.000) 0.000 16.335 ( 0.000 0.000 0.000) 0.000 16.433 ( 0.000 0.000 0.000) 0.000 17.867 ( 0.000 0.000 0.000) 0.000 18.143 ( 0.000 0.000 -0.000) 0.000 20.495 ( 0.000 0.000 0.000) 0.000 20.728 ( 0.000 0.000 0.000) 0.000 22.168 ( 0.000 0.000 0.000) 0.000 22.293 ( 0.000 0.000 0.000) 0.000 22.877 ( 0.000 0.000 -0.000) 0.000 23.359 ( 0.000 0.000 -0.000) 0.000 24.511 ( 0.000 0.000 -0.000) 0.000 24.574 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 12 (7/50) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 13.539 23.450 0.000) 27.078 1.216 ( 15.908 27.554 0.000) 31.817 1.869 ( 14.900 25.808 0.000) 29.800 1.956 ( 1.251 2.168 0.000) 2.503 2.193 ( 8.033 13.913 0.000) 16.066 2.463 ( 1.787 3.095 0.000) 3.574 2.574 ( 4.696 8.133 0.000) 9.392 2.653 ( 7.694 13.327 0.000) 15.388 2.745 ( -2.579 -4.467 0.000) 5.158 2.959 ( -1.626 -2.817 0.000) 3.252 3.040 ( -1.270 -2.199 0.000) 2.539 3.058 ( 2.570 4.452 0.000) 5.140 3.162 ( 4.023 6.967 0.000) 8.045 3.233 ( -0.360 -0.624 0.000) 0.720 3.290 ( 7.347 12.726 0.000) 14.695 3.414 ( 1.337 2.316 0.000) 2.674 3.517 ( -1.330 -2.303 0.000) 2.660 3.741 ( 4.567 7.909 0.000) 9.133 3.951 ( 6.122 10.604 0.000) 12.244 4.122 ( 10.605 18.369 0.000) 21.210 4.167 ( 10.615 18.386 0.000) 21.231 4.342 ( -3.131 -5.424 0.000) 6.263 4.463 ( -0.216 -0.374 0.000) 0.432 4.570 ( 3.164 5.480 0.000) 6.328 4.681 ( 3.719 6.441 0.000) 7.438 4.844 ( 1.830 3.170 0.000) 3.660 4.978 ( 4.105 7.111 0.000) 8.211 5.329 ( 9.681 16.768 0.000) 19.362 5.336 ( 5.808 10.059 0.000) 11.615 5.525 ( 9.848 17.057 0.000) 19.696 6.017 ( 3.955 6.850 0.000) 7.910 6.391 ( -3.316 -5.744 0.000) 6.633 6.478 ( -0.282 -0.488 0.000) 0.564 6.775 ( 0.364 0.631 0.000) 0.728 6.968 ( 2.724 4.718 0.000) 5.448 7.046 ( 3.180 5.508 0.000) 6.360 7.218 ( 6.039 10.459 0.000) 12.077 7.753 ( 1.743 3.019 0.000) 3.486 7.791 ( 4.029 6.978 0.000) 8.057 7.924 ( 8.908 15.429 0.000) 17.815 8.376 ( -0.297 -0.515 0.000) 0.595 8.672 ( -2.039 -3.532 0.000) 4.078 8.682 ( -1.090 -1.888 0.000) 2.180 9.036 ( -1.925 -3.335 0.000) 3.851 9.207 ( 0.283 0.490 0.000) 0.566 9.314 ( 3.681 6.376 0.000) 7.363 9.998 ( -2.898 -5.019 0.000) 5.795 10.074 ( -0.616 -1.068 0.000) 1.233 10.714 ( -4.559 -7.896 0.000) 9.118 10.796 ( -3.721 -6.446 0.000) 7.443 11.306 ( 0.124 0.214 0.000) 0.248 11.652 ( -3.106 -5.380 0.000) 6.212 11.655 ( -2.633 -4.560 0.000) 5.266 11.705 ( -1.763 -3.054 0.000) 3.526 12.172 ( 2.899 5.022 0.000) 5.799 12.204 ( 2.748 4.759 0.000) 5.495 12.570 ( 3.613 6.258 0.000) 7.226 14.417 ( -2.383 -4.128 0.000) 4.766 14.648 ( -8.378 -14.512 0.000) 16.757 15.466 ( -14.435 -25.002 0.000) 28.870 16.358 ( 0.593 1.026 0.000) 1.185 16.363 ( -0.845 -1.464 0.000) 1.690 17.635 ( 7.377 12.778 0.000) 14.755 18.375 ( -2.476 -4.288 0.000) 4.951 20.497 ( 0.182 0.316 0.000) 0.365 20.670 ( -0.110 -0.191 0.000) 0.221 20.957 ( 11.315 19.599 0.000) 22.631 22.511 ( 0.833 1.443 0.000) 1.666 23.127 ( -3.455 -5.984 0.000) 6.910 23.209 ( 2.337 4.048 0.000) 4.675 24.825 ( -1.978 -3.426 0.000) 3.956 24.864 ( -2.209 -3.826 0.000) 4.418 ======================= Grid point 13 (8/50) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 19.177 14.502 -3.073) 24.238 1.678 ( 10.025 19.617 -3.066) 22.243 2.065 ( 3.655 11.698 3.344) 12.703 2.082 ( 4.227 4.339 0.871) 6.120 2.473 ( 0.226 7.006 6.252) 9.392 2.597 ( 6.152 0.605 -3.977) 7.350 2.658 ( -1.469 -1.191 -4.197) 4.604 2.733 ( 1.040 -4.164 -0.255) 4.300 2.902 ( 14.544 12.946 2.281) 19.604 2.955 ( -3.493 1.980 0.443) 4.040 3.041 ( 3.294 -0.867 0.976) 3.543 3.108 ( -2.476 -2.949 0.290) 3.861 3.140 ( 1.249 -0.055 -0.611) 1.391 3.268 ( 5.484 12.836 1.864) 14.082 3.391 ( -4.132 -1.708 0.047) 4.471 3.489 ( 2.229 -3.651 -0.153) 4.281 3.738 ( 8.293 21.548 2.454) 23.219 3.867 ( 8.048 1.777 -0.715) 8.273 4.184 ( 0.354 10.815 2.943) 11.214 4.310 ( 8.340 1.536 -3.608) 9.215 4.407 ( 0.222 6.088 -1.144) 6.198 4.512 ( 8.395 10.210 2.318) 13.420 4.543 ( 11.986 11.571 -1.210) 16.704 4.727 ( 4.890 13.556 0.776) 14.432 4.828 ( 6.557 6.799 -5.242) 10.803 4.973 ( 5.704 5.049 -2.092) 7.900 5.164 ( 8.671 10.780 -0.494) 13.843 5.542 ( 5.297 8.053 -0.647) 9.660 5.672 ( 14.076 7.111 0.520) 15.779 5.835 ( 5.826 15.239 0.615) 16.327 6.112 ( 2.976 -1.055 0.281) 3.170 6.355 ( -3.032 11.469 1.922) 12.018 6.472 ( -1.361 2.463 3.106) 4.192 6.829 ( 6.440 0.823 -0.282) 6.498 7.061 ( 1.257 6.715 -3.040) 7.478 7.214 ( 11.990 0.597 3.718) 12.567 7.360 ( 4.337 1.239 -1.311) 4.697 7.884 ( 4.924 9.440 0.778) 10.676 7.907 ( 4.937 -2.177 -2.696) 6.031 8.217 ( 5.424 9.411 -2.133) 11.069 8.432 ( 1.619 10.942 0.910) 11.099 8.603 ( 0.926 -4.132 2.171) 4.759 8.696 ( 3.911 2.323 -2.379) 5.134 9.010 ( -0.153 4.445 0.807) 4.520 9.253 ( 5.267 1.478 4.137) 6.859 9.460 ( 5.530 6.351 -0.203) 8.424 9.888 ( -2.142 -7.010 -0.393) 7.341 10.038 ( -2.350 -0.929 -2.873) 3.826 10.541 ( -6.729 -7.485 2.664) 10.412 10.627 ( -7.172 -8.665 -1.000) 11.292 11.309 ( -0.449 0.926 -1.228) 1.603 11.502 ( -5.839 -9.072 -0.370) 10.795 11.551 ( -4.500 -4.315 0.433) 6.250 11.633 ( -2.988 -2.982 -0.056) 4.222 12.267 ( 2.756 3.600 -3.758) 5.889 12.307 ( 4.508 3.281 2.888) 6.279 12.719 ( 5.646 6.713 0.138) 8.773 14.290 ( -11.627 -9.367 0.832) 14.954 14.334 ( -6.574 -7.798 -0.916) 10.240 15.014 ( -11.670 -19.259 1.063) 22.543 16.342 ( 0.456 -2.071 0.910) 2.308 16.378 ( 0.645 0.630 -0.749) 1.172 17.807 ( 2.385 5.929 4.879) 8.040 18.296 ( -3.271 -1.286 -3.778) 5.160 20.493 ( -0.672 0.430 -0.617) 1.008 20.674 ( 2.585 -3.703 0.723) 4.574 21.411 ( 15.353 22.517 1.239) 27.281 22.512 ( -1.872 -0.393 0.311) 1.938 22.991 ( -4.795 -5.267 -1.884) 7.367 23.290 ( 3.261 1.501 -0.789) 3.675 24.739 ( -3.805 -3.772 -0.334) 5.368 24.760 ( -4.034 -5.712 0.519) 7.012 ======================= Grid point 14 (9/50) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 14.010 7.625 -2.007) 16.076 1.959 ( 7.717 8.531 -1.192) 11.565 2.179 ( 1.869 3.364 -0.312) 3.861 2.275 ( 2.862 15.418 0.480) 15.689 2.571 ( 0.844 2.774 1.018) 3.073 2.582 ( 0.527 2.078 4.660) 5.130 2.624 ( 0.380 1.356 -2.302) 2.698 2.803 ( 6.127 -1.657 -7.704) 9.981 2.873 ( -2.637 0.201 2.601) 3.709 2.964 ( -3.151 -3.732 -1.265) 5.046 2.995 ( -1.675 -6.038 0.597) 6.295 3.100 ( -3.650 -1.100 0.977) 3.936 3.160 ( -4.557 -1.905 -1.536) 5.172 3.325 ( -1.011 1.585 -0.810) 2.047 3.463 ( 3.241 -9.239 2.945) 10.225 3.629 ( 10.255 16.816 1.836) 19.781 3.933 ( 0.307 9.912 3.674) 10.575 3.981 ( 2.577 4.655 5.216) 7.451 4.307 ( 1.096 7.187 0.145) 7.271 4.434 ( 7.238 0.199 -1.001) 7.309 4.556 ( 3.641 5.308 -3.135) 7.159 4.706 ( 0.498 12.892 -0.737) 12.922 4.742 ( -0.553 15.744 0.087) 15.754 5.004 ( 7.590 1.439 1.407) 7.852 5.060 ( 9.072 3.913 -4.332) 10.788 5.123 ( 12.989 12.480 -6.189) 19.046 5.483 ( 12.298 13.197 -0.921) 18.062 5.623 ( -1.121 2.840 -1.959) 3.628 5.932 ( 9.605 4.566 1.087) 10.691 6.021 ( 4.182 6.608 5.169) 9.374 6.164 ( 2.175 0.333 -0.398) 2.236 6.390 ( -6.731 9.957 3.796) 12.604 6.517 ( -1.711 11.249 3.576) 11.927 7.005 ( 9.143 4.332 -4.340) 11.009 7.147 ( 4.445 1.038 -0.291) 4.574 7.388 ( 6.266 -1.140 2.452) 6.825 7.492 ( 11.636 1.156 -0.547) 11.706 7.889 ( 1.740 -10.803 -2.255) 11.172 8.010 ( 0.128 3.250 0.264) 3.264 8.316 ( -1.939 5.986 -7.607) 9.872 8.440 ( -1.922 0.483 1.441) 2.450 8.688 ( -3.572 14.062 -0.519) 14.518 8.921 ( 13.284 7.679 0.963) 15.374 9.155 ( 11.991 6.714 7.799) 15.802 9.455 ( 11.664 5.897 5.343) 14.120 9.613 ( 4.950 5.219 0.072) 7.194 9.823 ( 4.358 -6.760 -5.494) 9.740 9.982 ( -2.634 -1.065 -4.412) 5.247 10.325 ( -9.673 -7.994 3.701) 13.083 10.391 ( -8.959 -9.121 -0.481) 12.794 11.257 ( -8.809 -12.655 0.939) 15.448 11.311 ( -1.488 0.738 -2.585) 3.072 11.433 ( -4.612 -2.706 0.233) 5.352 11.552 ( -2.639 -2.973 -0.420) 3.997 12.335 ( 1.993 1.735 -3.053) 4.038 12.411 ( 4.506 1.311 2.008) 5.104 12.876 ( 4.939 5.624 0.199) 7.487 13.943 ( -14.712 -6.652 0.689) 16.161 14.218 ( -2.584 -4.736 -0.557) 5.424 14.692 ( -5.636 -15.329 0.781) 16.351 16.336 ( 0.754 -1.315 1.651) 2.242 16.392 ( 1.033 -0.833 -1.484) 1.991 17.868 ( -0.053 3.786 3.484) 5.145 18.237 ( -3.815 1.640 -2.524) 4.859 20.488 ( -0.072 -0.099 -0.652) 0.664 20.681 ( 2.672 -3.988 0.731) 4.856 21.879 ( 13.507 19.389 1.589) 23.684 22.435 ( -5.767 -0.798 0.863) 5.886 22.889 ( -1.545 -3.787 -1.793) 4.466 23.336 ( 1.890 -1.578 -1.329) 2.798 24.608 ( -4.799 -6.195 1.104) 7.914 24.649 ( -3.400 -3.422 -0.895) 4.906 ======================= Grid point 15 (10/50) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( 5.056 1.540 0.203) 5.289 2.126 ( 5.454 1.849 -0.896) 5.828 2.200 ( -1.660 0.444 -0.786) 1.890 2.441 ( 0.178 10.226 -2.880) 10.625 2.535 ( -0.559 3.963 3.368) 5.231 2.669 ( -0.111 1.805 0.058) 1.809 2.696 ( 0.992 0.996 -0.835) 1.635 2.799 ( -0.901 -1.124 0.246) 1.461 2.905 ( 2.005 0.878 1.046) 2.426 2.921 ( 2.233 0.298 0.761) 2.378 2.967 ( 1.311 -2.814 -3.402) 4.606 3.000 ( -3.105 -2.307 -2.281) 4.491 3.054 ( -2.851 1.538 2.352) 4.003 3.230 ( -8.811 -0.510 -2.024) 9.055 3.403 ( 4.035 -12.381 1.990) 13.173 3.810 ( -6.156 10.825 0.923) 12.487 4.017 ( 3.418 9.601 1.689) 10.330 4.163 ( 7.896 -0.683 6.260) 10.099 4.333 ( -3.357 5.229 0.380) 6.225 4.511 ( -3.244 7.161 -1.409) 7.986 4.602 ( 0.322 1.800 -3.838) 4.251 4.777 ( -1.106 3.330 -1.211) 3.712 4.880 ( -1.756 12.540 0.053) 12.663 5.000 ( -5.239 3.990 1.015) 6.663 5.258 ( 10.146 -3.718 -2.635) 11.122 5.487 ( 9.156 10.932 -2.921) 14.556 5.598 ( -1.657 -0.273 -0.592) 1.781 5.786 ( 6.188 9.848 0.003) 11.631 6.049 ( -1.386 2.570 -0.270) 2.932 6.133 ( -1.455 3.993 1.874) 4.645 6.140 ( -0.035 1.133 2.681) 2.911 6.376 ( -1.028 1.285 1.527) 2.245 6.577 ( -7.286 15.595 1.019) 17.244 7.164 ( 4.141 2.272 -2.758) 5.470 7.226 ( 5.670 -4.201 0.832) 7.105 7.450 ( 4.175 -4.059 0.627) 5.856 7.705 ( 7.154 5.999 0.666) 9.361 7.808 ( 2.967 -11.095 -1.310) 11.559 7.952 ( -2.396 -7.432 0.157) 7.811 8.291 ( -6.846 8.831 -3.959) 11.855 8.465 ( 2.642 -0.980 0.815) 2.934 8.713 ( -11.003 18.316 -1.239) 21.402 9.188 ( 11.793 -0.053 4.012) 12.457 9.518 ( 15.692 5.437 6.086) 17.687 9.585 ( 1.762 1.815 2.645) 3.660 9.719 ( 2.156 3.555 -0.325) 4.170 9.859 ( -2.281 -4.402 -14.627) 15.444 9.977 ( 3.331 -2.940 3.022) 5.373 10.061 ( -9.613 -6.617 3.081) 12.070 10.248 ( 2.978 -1.390 0.393) 3.310 10.959 ( -6.346 -14.447 0.155) 15.780 11.304 ( -1.295 1.803 -0.689) 2.324 11.354 ( -2.185 -0.633 0.004) 2.275 11.496 ( -0.704 -1.884 -0.336) 2.039 12.369 ( 0.872 0.231 -1.098) 1.421 12.476 ( 2.586 -0.979 0.618) 2.833 12.983 ( 1.623 3.437 0.097) 3.802 13.706 ( -7.538 -0.379 0.376) 7.557 14.154 ( -0.759 -2.059 -0.249) 2.208 14.522 ( 1.925 -12.113 0.275) 12.269 16.338 ( 0.100 0.046 0.881) 0.888 16.397 ( 1.676 -2.665 -0.816) 3.253 17.893 ( -0.977 2.998 1.048) 3.322 18.201 ( -3.461 3.964 -0.683) 5.306 20.488 ( 0.258 -0.430 -0.264) 0.567 20.685 ( 2.300 -3.748 0.289) 4.407 22.203 ( 3.745 12.486 0.740) 13.056 22.341 ( -4.271 1.377 0.438) 4.508 22.854 ( 0.764 -2.629 -0.726) 2.832 23.330 ( 1.133 -3.702 -0.641) 3.925 24.494 ( -1.102 -4.769 0.591) 4.930 24.580 ( -1.433 -1.391 -0.495) 2.058 ======================= Grid point 23 (11/50) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 8.595 14.887 0.000) 17.190 1.939 ( 5.042 8.733 0.000) 10.083 2.180 ( 2.768 4.794 0.000) 5.535 2.370 ( 8.350 14.462 0.000) 16.699 2.583 ( 2.560 4.434 0.000) 5.120 2.596 ( 0.197 0.341 0.000) 0.394 2.644 ( -1.317 -2.282 0.000) 2.635 2.676 ( 2.014 3.489 0.000) 4.029 2.906 ( -1.493 -2.586 0.000) 2.986 2.977 ( -2.811 -4.869 0.000) 5.622 2.983 ( -2.736 -4.739 0.000) 5.473 3.114 ( -0.990 -1.715 0.000) 1.980 3.196 ( 1.923 3.330 0.000) 3.845 3.355 ( 0.168 0.291 0.000) 0.336 3.360 ( -3.820 -6.616 0.000) 7.640 3.638 ( 11.669 20.212 0.000) 23.339 3.878 ( 2.110 3.654 0.000) 4.220 4.211 ( 7.207 12.483 0.000) 14.414 4.229 ( -3.134 -5.428 0.000) 6.267 4.333 ( 7.472 12.942 0.000) 14.944 4.615 ( 2.315 4.010 0.000) 4.630 4.648 ( 6.091 10.550 0.000) 12.182 4.912 ( 12.042 20.858 0.000) 24.084 4.975 ( 4.896 8.479 0.000) 9.791 5.050 ( 1.214 2.103 0.000) 2.428 5.061 ( 9.870 17.096 0.000) 19.741 5.369 ( 6.510 11.276 0.000) 13.020 5.695 ( -0.712 -1.233 0.000) 1.424 5.811 ( 7.705 13.346 0.000) 15.411 6.072 ( -0.563 -0.975 0.000) 1.126 6.109 ( 6.945 12.030 0.000) 13.891 6.512 ( 0.306 0.530 0.000) 0.612 6.679 ( 8.951 15.504 0.000) 17.902 6.870 ( 2.732 4.732 0.000) 5.464 7.214 ( 2.275 3.941 0.000) 4.551 7.257 ( 4.832 8.369 0.000) 9.664 7.352 ( 0.094 0.163 0.000) 0.188 7.820 ( -3.456 -5.987 0.000) 6.913 8.040 ( 1.994 3.453 0.000) 3.987 8.323 ( 2.383 4.128 0.000) 4.766 8.503 ( -0.921 -1.594 0.000) 1.841 8.764 ( 7.054 12.217 0.000) 14.107 8.824 ( 7.039 12.191 0.000) 14.077 9.172 ( 6.216 10.766 0.000) 12.431 9.308 ( 3.771 6.531 0.000) 7.541 9.596 ( 3.976 6.886 0.000) 7.951 9.745 ( -3.666 -6.350 0.000) 7.333 10.001 ( -1.658 -2.873 0.000) 3.317 10.369 ( -5.679 -9.836 0.000) 11.358 10.423 ( -6.555 -11.354 0.000) 13.111 11.267 ( -8.413 -14.572 0.000) 16.826 11.329 ( 0.526 0.911 0.000) 1.051 11.462 ( -2.614 -4.528 0.000) 5.229 11.561 ( -2.305 -3.992 0.000) 4.610 12.329 ( 1.379 2.389 0.000) 2.759 12.369 ( 1.726 2.990 0.000) 3.453 12.862 ( 4.165 7.214 0.000) 8.330 14.082 ( -6.440 -11.154 0.000) 12.880 14.186 ( -3.800 -6.581 0.000) 7.599 14.650 ( -9.465 -16.393 0.000) 18.929 16.311 ( -0.456 -0.790 0.000) 0.913 16.383 ( -0.134 -0.233 0.000) 0.268 17.894 ( 1.756 3.042 0.000) 3.513 18.287 ( 0.083 0.144 0.000) 0.167 20.495 ( -0.139 -0.241 0.000) 0.278 20.619 ( -0.942 -1.631 0.000) 1.883 21.867 ( 12.877 22.304 0.000) 25.754 22.492 ( -1.064 -1.843 0.000) 2.129 22.880 ( -3.011 -5.216 0.000) 6.023 23.304 ( -0.214 -0.370 0.000) 0.428 24.618 ( -4.595 -7.959 0.000) 9.190 24.661 ( -2.370 -4.105 0.000) 4.740 ======================= Grid point 24 (12/50) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 5.891 4.966 -0.321) 7.712 2.074 ( 3.929 4.259 -0.335) 5.804 2.228 ( -0.532 0.702 -0.352) 0.949 2.529 ( -0.704 9.279 2.114) 9.543 2.622 ( -1.137 5.405 2.487) 6.058 2.668 ( 2.913 2.694 -1.348) 4.190 2.708 ( 2.114 5.241 -1.453) 5.836 2.763 ( 4.876 -0.602 -3.137) 5.829 2.870 ( 1.323 -3.249 -1.077) 3.669 2.886 ( -0.796 -4.126 -0.023) 4.202 2.910 ( -1.297 0.539 0.930) 1.685 3.069 ( -4.350 -2.090 -1.790) 5.147 3.107 ( -3.357 -1.625 -0.062) 3.730 3.239 ( 0.264 -11.377 3.874) 12.021 3.374 ( -4.629 2.540 -2.057) 5.666 3.973 ( 8.642 7.856 2.524) 11.949 4.027 ( 0.356 11.322 1.038) 11.375 4.104 ( -1.237 5.390 4.269) 6.986 4.364 ( 5.125 1.893 -2.707) 6.098 4.554 ( 0.711 -0.726 -2.095) 2.329 4.631 ( -1.513 6.854 -1.553) 7.189 4.796 ( 1.080 -0.723 2.582) 2.891 5.076 ( 5.081 5.187 3.358) 7.999 5.179 ( 0.472 14.023 -3.035) 14.355 5.201 ( -4.558 23.105 -2.140) 23.647 5.411 ( 11.531 12.539 -3.829) 17.460 5.601 ( 2.139 1.644 -0.701) 2.788 5.702 ( 12.381 4.179 -0.531) 13.078 6.009 ( 2.795 1.039 -1.454) 3.318 6.050 ( 2.368 -2.386 6.306) 7.146 6.314 ( -2.227 12.854 1.845) 13.176 6.462 ( -3.511 -1.592 0.221) 3.861 6.821 ( -2.890 11.964 1.454) 12.394 7.042 ( 10.196 -3.519 -4.033) 11.515 7.272 ( -4.867 17.734 -0.859) 18.410 7.371 ( 1.776 -0.797 -0.232) 1.960 7.490 ( 11.572 -1.218 1.173) 11.695 7.728 ( 1.593 -3.885 1.337) 4.406 7.992 ( -5.109 -4.437 -0.303) 6.773 8.402 ( 3.133 1.401 -0.224) 3.439 8.501 ( -4.351 7.717 -2.795) 9.289 8.984 ( 7.542 8.765 0.426) 11.571 9.005 ( 1.627 2.854 -0.268) 3.296 9.361 ( 5.860 14.252 4.972) 16.192 9.575 ( 5.257 4.951 4.358) 8.434 9.670 ( 9.868 -1.153 -1.048) 9.990 9.744 ( 4.804 2.642 -5.753) 7.947 9.929 ( -2.041 -4.020 -1.118) 4.645 10.154 ( -8.556 -8.376 -0.183) 11.975 10.217 ( -3.770 -7.736 1.274) 8.699 10.926 ( -10.374 -20.224 0.179) 22.730 11.343 ( -0.550 1.835 -0.655) 2.025 11.383 ( -2.319 -2.120 0.106) 3.144 11.489 ( -1.477 -3.142 -0.075) 3.472 12.362 ( 0.568 1.058 -1.131) 1.649 12.420 ( 2.358 -0.250 0.847) 2.518 12.989 ( 2.849 5.389 0.056) 6.096 13.867 ( -10.194 -0.916 0.582) 10.251 14.106 ( 2.054 -6.179 -0.751) 6.554 14.379 ( -3.593 -15.096 0.400) 15.522 16.313 ( 1.437 -0.801 0.694) 1.786 16.368 ( -0.563 -1.436 -0.668) 1.681 17.938 ( -0.031 3.019 0.586) 3.075 18.292 ( -1.617 3.265 -0.350) 3.660 20.489 ( -0.468 0.269 -0.387) 0.664 20.603 ( 1.779 -3.497 0.445) 3.949 22.253 ( 7.980 16.672 0.588) 18.492 22.438 ( -4.064 0.935 0.376) 4.186 22.816 ( 0.310 -2.369 -0.931) 2.564 23.268 ( -0.412 -5.457 -0.205) 5.476 24.468 ( -3.120 -7.130 0.361) 7.791 24.590 ( -1.780 -2.440 -0.293) 3.034 ======================= Grid point 25 (13/50) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 0.829 -1.436 0.000) 1.658 2.154 ( -0.335 0.580 -0.000) 0.670 2.204 ( -0.376 0.651 -0.000) 0.751 2.605 ( -2.175 3.767 -0.000) 4.350 2.638 ( -2.944 5.099 0.000) 5.888 2.689 ( -1.768 3.063 0.000) 3.536 2.703 ( -0.890 1.541 -0.000) 1.779 2.818 ( -0.459 0.795 0.000) 0.918 2.863 ( 1.848 -3.201 0.000) 3.696 2.894 ( 2.486 -4.305 -0.000) 4.971 2.931 ( 1.290 -2.235 -0.000) 2.581 2.991 ( -1.301 2.253 -0.000) 2.601 3.099 ( -0.418 0.724 0.000) 0.836 3.186 ( 4.258 -7.376 0.000) 8.517 3.295 ( -3.856 6.679 -0.000) 7.712 4.000 ( -4.057 7.027 0.000) 8.114 4.124 ( 1.544 -2.675 0.000) 3.089 4.219 ( -6.632 11.487 -0.000) 13.264 4.458 ( -3.413 5.911 0.000) 6.826 4.462 ( 6.324 -10.954 -0.000) 12.648 4.694 ( -3.825 6.626 0.000) 7.651 4.740 ( 1.460 -2.528 -0.000) 2.919 5.197 ( 0.342 -0.593 -0.000) 0.685 5.238 ( -8.276 14.334 -0.000) 16.551 5.271 ( -12.923 22.382 -0.000) 25.845 5.528 ( 2.262 -3.917 -0.000) 4.523 5.709 ( -3.992 6.915 0.000) 7.984 5.852 ( 0.288 -0.499 0.000) 0.577 6.040 ( 3.546 -6.142 -0.000) 7.092 6.125 ( 2.284 -3.956 0.000) 4.568 6.194 ( -1.368 2.370 -0.000) 2.737 6.469 ( -5.942 10.292 -0.000) 11.884 6.873 ( -4.005 6.937 0.000) 8.010 7.100 ( 4.268 -7.392 -0.000) 8.535 7.339 ( -10.252 17.757 0.000) 20.504 7.379 ( 1.519 -2.631 -0.000) 3.038 7.557 ( 5.779 -10.010 0.000) 11.559 7.818 ( -0.630 1.092 -0.000) 1.261 7.856 ( 0.600 -1.040 0.000) 1.201 8.437 ( 0.811 -1.405 0.000) 1.623 8.499 ( -6.354 11.006 0.000) 12.709 9.009 ( -0.566 0.981 -0.000) 1.133 9.123 ( -1.950 3.377 -0.000) 3.899 9.525 ( 1.976 -3.423 0.000) 3.952 9.625 ( 0.226 -0.391 -0.000) 0.451 9.755 ( 0.706 -1.223 0.000) 1.412 9.813 ( -1.355 2.348 -0.000) 2.711 9.927 ( 0.438 -0.758 -0.000) 0.875 9.986 ( 0.300 -0.519 0.000) 0.600 10.208 ( 1.981 -3.431 0.000) 3.962 10.647 ( 8.569 -14.841 0.000) 17.137 11.348 ( -1.392 2.411 -0.000) 2.784 11.350 ( -0.048 0.084 0.000) 0.097 11.459 ( 1.042 -1.804 -0.000) 2.084 12.372 ( -0.157 0.271 0.000) 0.313 12.439 ( 1.304 -2.259 -0.000) 2.608 13.045 ( -1.467 2.540 0.000) 2.933 13.765 ( -3.532 6.118 0.000) 7.064 14.109 ( 1.550 -2.685 -0.000) 3.100 14.257 ( 7.572 -13.116 -0.000) 15.145 16.338 ( 0.194 -0.336 -0.000) 0.388 16.339 ( 1.332 -2.307 0.000) 2.664 17.953 ( -1.524 2.640 -0.000) 3.049 18.295 ( -2.555 4.426 0.000) 5.110 20.486 ( -0.273 0.473 -0.000) 0.546 20.603 ( 2.381 -4.124 0.000) 4.762 22.396 ( -2.192 3.797 -0.000) 4.384 22.421 ( -4.266 7.389 0.000) 8.532 22.819 ( -0.378 0.655 0.000) 0.757 23.222 ( 3.947 -6.836 0.000) 7.893 24.401 ( 2.325 -4.028 0.000) 4.651 24.561 ( 0.316 -0.547 0.000) 0.632 ======================= Grid point 35 (14/50) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 0.290 0.502 0.000) 0.579 2.156 ( 2.079 3.602 0.000) 4.159 2.215 ( -0.910 -1.576 0.000) 1.820 2.652 ( 1.978 3.426 0.000) 3.957 2.682 ( 0.022 0.038 0.000) 0.044 2.731 ( 1.752 3.035 0.000) 3.505 2.766 ( 0.967 1.675 0.000) 1.934 2.769 ( 0.138 0.239 0.000) 0.276 2.825 ( -0.181 -0.313 0.000) 0.361 2.858 ( -0.670 -1.160 0.000) 1.340 2.872 ( -2.232 -3.866 0.000) 4.464 3.060 ( 0.106 0.183 0.000) 0.211 3.094 ( -1.024 -1.773 0.000) 2.048 3.101 ( 0.553 0.959 0.000) 1.107 3.393 ( -0.352 -0.609 0.000) 0.704 4.063 ( 2.043 3.539 0.000) 4.086 4.098 ( 1.835 3.179 0.000) 3.670 4.311 ( -5.214 -9.031 0.000) 10.428 4.410 ( 8.274 14.331 0.000) 16.548 4.498 ( 0.843 1.460 0.000) 1.686 4.698 ( 0.121 0.210 0.000) 0.243 4.747 ( -3.493 -6.049 0.000) 6.985 5.227 ( 5.323 9.220 0.000) 10.647 5.437 ( -3.015 -5.222 0.000) 6.030 5.452 ( 5.626 9.744 0.000) 11.252 5.576 ( 5.782 10.015 0.000) 11.564 5.782 ( 5.731 9.927 0.000) 11.462 5.813 ( 5.698 9.870 0.000) 11.397 5.963 ( -3.665 -6.349 0.000) 7.331 5.973 ( -0.725 -1.256 0.000) 1.451 6.257 ( -7.425 -12.860 0.000) 14.850 6.626 ( 6.172 10.690 0.000) 12.343 6.945 ( 0.437 0.757 0.000) 0.874 6.961 ( -0.992 -1.719 0.000) 1.984 7.361 ( -0.229 -0.397 0.000) 0.459 7.395 ( -1.398 -2.422 0.000) 2.797 7.709 ( 7.131 12.351 0.000) 14.261 7.719 ( 2.187 3.789 0.000) 4.375 7.884 ( -2.940 -5.093 0.000) 5.881 8.421 ( 0.395 0.683 0.000) 0.789 8.661 ( 4.031 6.982 0.000) 8.062 8.879 ( -4.284 -7.421 0.000) 8.569 9.229 ( 6.079 10.529 0.000) 12.158 9.465 ( -3.674 -6.363 0.000) 7.347 9.623 ( 3.137 5.433 0.000) 6.273 9.769 ( -0.591 -1.024 0.000) 1.182 9.809 ( -0.251 -0.434 0.000) 0.501 9.912 ( 6.707 11.617 0.000) 13.415 10.072 ( 0.075 0.129 0.000) 0.149 10.098 ( -0.567 -0.982 0.000) 1.134 10.482 ( -13.027 -22.563 0.000) 26.053 11.352 ( -0.441 -0.764 0.000) 0.882 11.381 ( 0.985 1.706 0.000) 1.970 11.434 ( -1.293 -2.240 0.000) 2.587 12.381 ( 0.499 0.865 0.000) 0.998 12.408 ( -0.457 -0.792 0.000) 0.915 13.073 ( 1.425 2.468 0.000) 2.849 13.896 ( 1.514 2.623 0.000) 3.028 14.012 ( -0.804 -1.393 0.000) 1.609 14.122 ( -5.856 -10.143 0.000) 11.712 16.311 ( 0.378 0.655 0.000) 0.757 16.337 ( -0.869 -1.506 0.000) 1.739 17.982 ( 0.708 1.227 0.000) 1.417 18.343 ( 0.849 1.471 0.000) 1.699 20.502 ( 0.560 0.969 0.000) 1.119 20.547 ( -1.169 -2.025 0.000) 2.339 22.458 ( 0.542 0.939 0.000) 1.084 22.466 ( 2.151 3.725 0.000) 4.301 22.867 ( 4.474 7.748 0.000) 8.947 23.118 ( -5.136 -8.896 0.000) 10.272 24.357 ( -1.881 -3.257 0.000) 3.761 24.556 ( -0.512 -0.886 0.000) 1.023 ======================= Grid point 109 (15/50) ======================= q-point: ( 0.00 0.00 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.000 0.000 27.902) 27.902 0.611 ( 0.000 -0.000 27.902) 27.902 1.122 ( 0.000 0.000 50.239) 50.239 1.701 ( 0.000 0.000 -20.085) 20.085 1.701 ( 0.000 -0.000 -20.085) 20.085 1.983 ( 0.000 0.000 -14.220) 14.220 2.592 ( 0.000 0.000 13.396) 13.396 2.592 ( 0.000 -0.000 13.396) 13.396 2.824 ( 0.000 0.000 -8.718) 8.718 2.871 ( 0.000 -0.000 14.020) 14.020 3.066 ( 0.000 0.000 -6.694) 6.694 3.066 ( -0.000 -0.000 -6.694) 6.694 3.168 ( 0.000 0.000 -10.916) 10.916 3.238 ( 0.000 -0.000 1.714) 1.714 3.238 ( 0.000 -0.000 1.714) 1.714 3.373 ( 0.000 0.000 2.525) 2.525 3.473 ( 0.000 0.000 2.032) 2.032 3.473 ( 0.000 -0.000 2.032) 2.032 3.597 ( 0.000 -0.000 -5.160) 5.160 3.757 ( 0.000 0.000 3.496) 3.496 3.757 ( 0.000 -0.000 3.496) 3.496 4.063 ( 0.000 -0.000 -9.810) 9.810 4.403 ( 0.000 0.000 -0.927) 0.927 4.403 ( 0.000 -0.000 -0.927) 0.927 4.518 ( 0.000 0.000 -0.076) 0.076 4.518 ( -0.000 -0.000 -0.076) 0.076 4.810 ( -0.000 0.000 -5.268) 5.268 4.810 ( 0.000 -0.000 -5.268) 5.268 5.069 ( 0.000 0.000 -3.657) 3.657 5.190 ( 0.000 0.000 8.490) 8.490 5.882 ( 0.000 0.000 1.838) 1.838 5.882 ( -0.000 -0.000 1.838) 1.838 6.527 ( 0.000 0.000 1.220) 1.220 6.759 ( 0.000 0.000 3.416) 3.416 6.796 ( 0.000 0.000 -2.978) 2.978 6.796 ( 0.000 -0.000 -2.978) 2.978 6.998 ( 0.000 0.000 4.202) 4.202 6.998 ( 0.000 -0.000 4.202) 4.202 7.517 ( 0.000 -0.000 -0.198) 0.198 7.629 ( 0.000 0.000 -7.498) 7.498 7.629 ( 0.000 -0.000 -7.498) 7.498 8.380 ( 0.000 -0.000 -1.748) 1.748 8.898 ( 0.000 0.000 9.206) 9.206 8.898 ( -0.000 -0.000 9.206) 9.206 9.261 ( 0.000 0.000 5.936) 5.936 9.261 ( 0.000 -0.000 5.936) 5.936 9.933 ( 0.000 0.000 -13.472) 13.472 9.933 ( 0.000 -0.000 -13.472) 13.472 10.987 ( 0.000 0.000 4.395) 4.395 10.987 ( 0.000 -0.000 4.395) 4.395 11.537 ( 0.000 0.000 1.725) 1.725 11.740 ( 0.000 -0.000 -0.691) 0.691 11.779 ( 0.000 0.000 -0.572) 0.572 11.779 ( 0.000 -0.000 -0.572) 0.572 12.026 ( 0.000 0.000 -2.221) 2.221 12.331 ( 0.000 0.000 1.470) 1.470 12.443 ( 0.000 -0.000 -0.289) 0.289 14.494 ( -0.000 0.000 -0.170) 0.170 14.494 ( 0.000 -0.000 -0.170) 0.170 16.307 ( 0.000 0.000 -1.481) 1.481 16.307 ( 0.000 -0.000 -1.481) 1.481 16.427 ( 0.000 0.000 1.694) 1.694 16.427 ( 0.000 -0.000 1.694) 1.694 20.472 ( 0.000 0.000 -0.662) 0.662 20.472 ( 0.000 -0.000 -0.662) 0.662 20.734 ( 0.000 0.000 0.574) 0.574 20.734 ( 0.000 -0.000 0.574) 0.574 20.809 ( 0.000 -0.000 -0.594) 0.594 22.478 ( 0.000 0.000 2.414) 2.414 23.380 ( 0.000 0.000 -2.084) 2.084 24.900 ( 0.000 -0.000 0.160) 0.160 25.072 ( 0.000 0.000 0.135) 0.135 ======================= Grid point 110 (16/50) ======================= q-point: ( 0.10 0.00 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 15.651 9.036 14.195) 22.981 0.897 ( 10.620 6.131 27.802) 30.386 1.632 ( 35.089 20.259 24.100) 47.144 1.731 ( 6.822 3.939 -20.844) 22.283 1.957 ( 11.532 6.658 -15.945) 20.773 2.231 ( 18.012 10.399 -8.431) 22.442 2.453 ( -3.788 -2.187 10.614) 11.480 2.512 ( 0.267 0.154 -8.351) 8.357 2.832 ( 4.183 2.415 7.058) 8.552 2.895 ( -5.772 -3.333 -5.219) 8.465 3.011 ( 11.716 6.764 8.021) 15.728 3.105 ( 1.179 0.681 -0.410) 1.422 3.153 ( -0.533 -0.308 -1.160) 1.313 3.200 ( 1.135 0.655 2.038) 2.423 3.243 ( -2.056 -1.187 -0.814) 2.510 3.360 ( 0.372 0.215 0.400) 0.587 3.512 ( -1.178 -0.680 -3.362) 3.627 3.590 ( 9.786 5.650 1.746) 11.434 3.890 ( 4.085 2.359 2.639) 5.405 3.893 ( 11.272 6.508 3.494) 13.476 3.927 ( 13.265 7.658 4.137) 15.866 4.356 ( 2.467 1.424 -10.612) 10.987 4.408 ( -1.197 -0.691 -1.748) 2.228 4.528 ( 3.006 1.736 1.526) 3.792 4.583 ( 7.064 4.078 3.031) 8.701 4.698 ( 4.417 2.550 -4.828) 7.023 4.812 ( 1.330 0.768 -5.360) 5.576 4.997 ( 13.778 7.955 -5.473) 16.825 5.207 ( 10.520 6.074 -3.552) 12.657 5.267 ( 6.603 3.812 5.382) 9.333 5.947 ( 4.216 2.434 0.941) 4.958 6.517 ( -0.399 -0.230 1.496) 1.565 6.539 ( 2.018 1.165 1.304) 2.671 6.776 ( 5.145 2.971 -1.754) 6.195 6.816 ( 2.716 1.568 -2.239) 3.854 6.939 ( 9.172 5.296 -6.152) 12.248 7.111 ( 8.521 4.919 4.766) 10.932 7.543 ( 17.217 9.940 -16.087) 25.574 7.623 ( 0.553 0.319 -7.622) 7.648 7.640 ( 9.237 5.333 -1.182) 10.731 8.001 ( 50.319 29.052 -40.670) 70.923 8.383 ( 1.710 0.987 -2.632) 3.290 8.812 ( -4.499 -2.598 8.641) 10.083 8.963 ( 2.758 1.592 10.135) 10.623 9.155 ( -7.613 -4.395 6.239) 10.779 9.282 ( 1.224 0.707 5.672) 5.845 9.879 ( -2.999 -1.731 -14.329) 14.742 9.947 ( -0.836 -0.483 -12.431) 12.469 10.908 ( -5.959 -3.440 3.905) 7.911 10.928 ( -4.463 -2.577 4.269) 6.692 11.493 ( -4.170 -2.407 6.531) 8.114 11.691 ( -3.446 -1.989 -0.992) 4.100 11.732 ( -2.767 -1.598 -0.511) 3.236 11.748 ( -2.796 -1.614 -0.485) 3.265 12.049 ( 2.164 1.250 -1.048) 2.710 12.310 ( 1.213 0.700 8.244) 8.362 12.474 ( 3.372 1.947 -1.072) 4.039 14.468 ( -2.224 -1.284 -0.138) 2.572 14.664 ( 1.381 0.798 -8.810) 8.953 16.013 ( -28.280 -16.327 4.244) 32.929 16.310 ( 0.572 0.330 -1.192) 1.363 16.426 ( -0.418 -0.241 1.380) 1.462 16.847 ( 36.706 21.192 -20.106) 46.912 19.089 ( -44.040 -25.427 26.076) 57.149 20.469 ( -0.077 -0.044 -0.619) 0.626 20.615 ( 12.530 7.234 -1.796) 14.579 20.740 ( 0.259 0.149 0.533) 0.611 22.411 ( 36.131 20.860 -23.688) 47.976 22.518 ( 5.775 3.334 -0.037) 6.668 23.316 ( -4.752 -2.743 -0.901) 5.560 24.876 ( -2.057 -1.188 0.572) 2.443 24.995 ( -4.905 -2.832 2.649) 6.253 ======================= Grid point 111 (17/50) ======================= q-point: ( 0.20 0.00 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 20.798 12.008 2.657) 24.162 1.270 ( 20.238 11.685 13.593) 27.035 1.858 ( 9.186 5.304 -10.634) 15.020 2.182 ( 6.501 3.754 -2.813) 8.017 2.342 ( 0.769 0.444 -0.961) 1.308 2.346 ( 11.560 6.674 -2.268) 13.540 2.702 ( 16.047 9.265 6.991) 19.804 2.760 ( 17.213 9.938 0.420) 19.880 2.773 ( 0.924 0.533 3.963) 4.104 2.926 ( 2.401 1.386 1.491) 3.148 3.095 ( 0.245 0.142 3.033) 3.046 3.121 ( -2.458 -1.419 -0.274) 2.852 3.176 ( -0.717 -0.414 -0.102) 0.834 3.220 ( 1.929 1.114 -1.992) 2.988 3.368 ( 0.782 0.451 -4.391) 4.483 3.387 ( 16.650 9.613 3.341) 19.514 3.478 ( -1.455 -0.840 -2.630) 3.120 3.887 ( 15.065 8.698 1.524) 17.463 3.956 ( 3.437 1.984 1.896) 4.398 4.176 ( 9.348 5.397 -1.077) 10.848 4.304 ( 7.447 4.299 -0.537) 8.615 4.374 ( 5.750 3.320 -5.457) 8.594 4.415 ( 3.334 1.925 0.037) 3.850 4.625 ( 6.205 3.582 4.558) 8.491 4.629 ( 4.906 2.832 5.938) 8.206 4.833 ( 6.317 3.647 -3.185) 7.959 4.917 ( 8.684 5.014 -4.390) 10.947 5.388 ( 14.493 8.367 -4.363) 17.294 5.481 ( 14.201 8.199 -0.466) 16.405 5.490 ( 13.197 7.619 -3.539) 15.644 6.055 ( 4.549 2.626 -0.984) 5.344 6.433 ( -5.589 -3.227 6.571) 9.210 6.506 ( -0.919 -0.530 0.054) 1.062 6.876 ( 3.161 1.825 2.810) 4.606 6.930 ( 7.244 4.182 1.172) 8.447 7.165 ( 10.531 6.080 -3.822) 12.746 7.320 ( 7.334 4.234 4.561) 9.619 7.647 ( 4.540 2.621 -8.780) 10.226 7.767 ( 8.938 5.160 -5.579) 11.732 7.952 ( 14.936 8.624 -0.708) 17.262 8.349 ( 0.571 0.329 -2.925) 2.998 8.716 ( -2.506 -1.447 7.715) 8.240 8.868 ( 3.116 1.799 -4.691) 5.912 9.017 ( 7.759 4.480 5.833) 10.691 9.066 ( 10.218 5.900 -6.518) 13.480 9.332 ( 3.527 2.036 5.702) 7.007 9.793 ( -4.349 -2.511 -15.276) 16.080 9.896 ( -3.419 -1.974 -11.171) 11.848 10.764 ( -6.371 -3.678 3.786) 8.273 10.785 ( -7.961 -4.596 3.614) 9.877 11.381 ( -4.568 -2.638 6.323) 8.234 11.602 ( -4.423 -2.554 -0.509) 5.132 11.646 ( -6.248 -3.608 -0.286) 7.221 11.665 ( -3.197 -1.846 -0.981) 3.820 12.126 ( 4.335 2.503 -1.059) 5.116 12.375 ( 3.488 2.014 6.909) 7.997 12.598 ( 7.000 4.042 -1.387) 8.201 14.394 ( -4.080 -2.356 -0.036) 4.711 14.489 ( -13.786 -7.959 -2.597) 16.129 15.382 ( -24.442 -14.112 0.268) 28.225 16.332 ( 1.200 0.693 -1.061) 1.745 16.410 ( -0.831 -0.480 1.146) 1.495 17.553 ( 21.854 12.618 -15.540) 29.636 18.451 ( -17.115 -9.881 12.101) 23.173 20.469 ( 0.156 0.090 -0.497) 0.529 20.744 ( 0.085 0.049 0.426) 0.437 21.024 ( 21.909 12.649 -2.988) 25.475 22.538 ( 0.229 0.132 1.917) 1.935 22.901 ( 6.490 3.747 -7.076) 10.307 23.231 ( -0.526 -0.304 -1.887) 1.983 24.805 ( -4.077 -2.354 0.975) 4.808 24.878 ( -5.356 -3.092 1.465) 6.356 ======================= Grid point 112 (18/50) ======================= q-point: ( 0.30 0.00 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 17.919 10.346 -1.280) 20.731 1.716 ( 16.890 9.751 5.622) 20.297 2.088 ( 8.711 5.029 -2.766) 10.432 2.224 ( 0.218 0.126 8.345) 8.349 2.432 ( 2.806 1.620 -4.145) 5.261 2.482 ( 8.596 4.963 -12.063) 15.622 2.660 ( -2.754 -1.590 3.056) 4.410 2.813 ( -5.763 -3.327 3.589) 7.561 2.936 ( -1.116 -0.644 4.757) 4.929 2.978 ( -3.257 -1.880 -2.736) 4.651 3.108 ( -0.885 -0.511 1.099) 1.501 3.130 ( -2.886 -1.666 -0.688) 3.402 3.209 ( 1.218 0.703 3.772) 4.026 3.333 ( -2.552 -1.473 0.144) 2.950 3.470 ( 18.050 10.421 9.072) 22.731 3.555 ( 7.135 4.120 -5.869) 10.116 3.722 ( 11.017 6.360 0.798) 12.746 4.056 ( 6.401 3.696 2.714) 7.874 4.192 ( 7.648 4.416 -0.346) 8.838 4.321 ( 3.717 2.146 -5.077) 6.648 4.321 ( 9.098 5.253 -6.488) 12.348 4.472 ( -0.342 -0.198 -2.943) 2.970 4.527 ( 1.642 0.948 -2.527) 3.159 4.893 ( 16.188 9.346 6.206) 19.696 4.924 ( 16.705 9.644 3.110) 19.538 4.987 ( 6.733 3.887 -1.087) 7.850 5.225 ( 17.232 9.949 2.015) 19.999 5.520 ( 1.701 0.982 -1.552) 2.503 5.772 ( 10.602 6.121 -4.130) 12.920 5.911 ( 17.300 9.988 -2.752) 20.165 6.127 ( 1.129 0.652 -1.398) 1.911 6.363 ( -0.134 -0.077 3.228) 3.232 6.463 ( -2.870 -1.657 -2.881) 4.391 6.938 ( 2.902 1.676 4.611) 5.700 7.126 ( 8.640 4.988 2.086) 10.192 7.399 ( 1.807 1.043 -1.669) 2.672 7.405 ( 9.779 5.646 -2.436) 11.551 7.868 ( 12.245 7.070 -1.446) 14.213 7.969 ( 8.201 4.735 0.361) 9.477 8.146 ( -0.597 -0.345 1.141) 1.333 8.372 ( 1.437 0.830 -2.537) 3.031 8.697 ( -8.332 -4.811 3.825) 10.354 8.823 ( 13.105 7.566 5.835) 16.219 9.216 ( 10.968 6.332 9.881) 16.063 9.424 ( 12.219 7.054 -8.007) 16.223 9.453 ( 6.311 3.644 3.316) 8.006 9.691 ( -4.032 -2.328 -15.011) 15.717 9.820 ( -1.515 -0.874 -8.880) 9.051 10.567 ( -10.772 -6.219 2.719) 12.732 10.602 ( -8.214 -4.743 5.342) 10.886 11.303 ( -2.231 -1.288 2.608) 3.666 11.456 ( -10.305 -5.949 -0.063) 11.899 11.489 ( -5.170 -2.985 0.209) 5.974 11.586 ( -3.541 -2.045 -0.805) 4.168 12.232 ( 4.528 2.614 -0.757) 5.283 12.449 ( 2.713 1.567 3.906) 5.008 12.770 ( 7.444 4.298 -0.930) 8.645 14.131 ( -15.872 -9.164 0.660) 18.339 14.290 ( -4.705 -2.716 0.123) 5.434 14.920 ( -15.930 -9.197 -2.719) 18.594 16.346 ( -0.404 -0.233 -1.775) 1.835 16.406 ( 0.872 0.503 1.680) 1.958 17.870 ( 7.205 4.160 -4.566) 9.491 18.185 ( -7.120 -4.111 3.186) 8.817 20.476 ( 0.422 0.244 -0.263) 0.554 20.742 ( -0.248 -0.143 0.233) 0.369 21.548 ( 22.242 12.841 -2.487) 25.803 22.491 ( -4.498 -2.597 0.861) 5.264 22.903 ( -2.157 -1.246 -0.566) 2.555 23.288 ( 3.187 1.840 -1.601) 4.013 24.696 ( -5.093 -2.940 0.184) 5.883 24.745 ( -6.176 -3.566 1.245) 7.239 ======================= Grid point 113 (19/50) ======================= q-point: ( 0.40 0.00 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 10.905 6.296 -1.302) 12.659 2.016 ( 9.671 5.584 0.906) 11.204 2.174 ( -0.088 -0.051 -0.249) 0.269 2.253 ( 2.249 1.298 1.191) 2.857 2.569 ( 6.090 3.516 -1.783) 7.255 2.605 ( -1.900 -1.097 1.973) 2.950 2.649 ( 2.778 1.604 0.438) 3.238 2.742 ( 4.329 2.499 -5.672) 7.561 2.894 ( -0.352 -0.203 0.323) 0.519 2.942 ( -0.070 -0.040 1.462) 1.464 3.006 ( -5.957 -3.439 -1.303) 7.001 3.015 ( -6.406 -3.699 0.191) 7.400 3.121 ( -4.295 -2.480 2.887) 5.738 3.246 ( -6.932 -4.002 -0.826) 8.047 3.682 ( 3.231 1.866 1.007) 3.865 3.746 ( 4.306 2.486 9.970) 11.141 3.948 ( 10.064 5.810 6.800) 13.464 4.194 ( 2.431 1.404 -6.046) 6.666 4.263 ( -0.886 -0.512 -2.947) 3.119 4.438 ( 1.182 0.683 -2.658) 2.988 4.451 ( 1.176 0.679 -2.243) 2.623 4.556 ( 8.028 4.635 -8.870) 12.830 4.558 ( 7.184 4.148 -0.177) 8.297 5.060 ( -1.204 -0.695 0.492) 1.475 5.287 ( 16.405 9.472 4.694) 19.516 5.298 ( 14.538 8.393 4.027) 17.263 5.559 ( 2.133 1.231 -0.807) 2.592 5.622 ( 15.533 8.968 6.019) 18.919 5.950 ( 4.121 2.379 -4.909) 6.837 6.089 ( -4.064 -2.346 1.086) 4.817 6.180 ( 6.148 3.549 2.415) 7.498 6.385 ( -3.442 -1.987 -6.630) 7.730 6.402 ( 1.893 1.093 -1.155) 2.472 7.026 ( 4.770 2.754 0.711) 5.554 7.234 ( 0.157 0.090 -6.312) 6.314 7.519 ( 8.823 5.094 0.677) 10.210 7.581 ( 4.982 2.876 0.455) 5.770 7.991 ( -6.709 -3.873 0.403) 7.757 8.136 ( 6.530 3.770 7.638) 10.733 8.149 ( 8.061 4.654 8.509) 12.611 8.404 ( 1.028 0.594 -4.248) 4.411 8.543 ( -5.047 -2.914 1.933) 6.141 9.159 ( 11.811 6.819 1.573) 13.728 9.509 ( -2.531 -1.461 -19.532) 19.750 9.520 ( 0.313 0.181 -4.274) 4.289 9.528 ( 13.355 7.710 6.310) 16.662 9.710 ( 5.658 3.266 0.485) 6.551 9.943 ( 10.321 5.959 -0.694) 11.937 10.322 ( -8.526 -4.922 1.406) 9.945 10.376 ( -11.202 -6.467 7.043) 14.728 11.182 ( -12.845 -7.416 0.127) 14.832 11.274 ( -0.436 -0.252 0.438) 0.668 11.384 ( -3.581 -2.068 0.367) 4.152 11.516 ( -2.230 -1.287 -0.446) 2.613 12.322 ( 3.244 1.873 0.003) 3.745 12.494 ( 1.093 0.631 0.684) 1.435 12.917 ( 4.997 2.885 -0.397) 5.784 13.817 ( -10.540 -6.085 2.450) 12.415 14.195 ( -3.195 -1.845 0.267) 3.699 14.648 ( -7.860 -4.538 -3.854) 9.860 16.324 ( -1.122 -0.648 -1.912) 2.310 16.437 ( 1.381 0.797 1.647) 2.293 17.937 ( -0.218 -0.126 3.136) 3.146 18.101 ( -0.860 -0.496 -3.001) 3.161 20.487 ( 0.507 0.293 0.016) 0.586 20.734 ( -0.419 -0.242 0.001) 0.483 21.985 ( 14.615 8.438 -1.545) 16.947 22.363 ( -5.410 -3.123 -0.140) 6.248 22.872 ( -0.611 -0.353 0.011) 0.706 23.338 ( 1.265 0.730 -0.378) 1.508 24.594 ( -3.304 -1.907 -0.891) 3.918 24.608 ( -5.189 -2.996 1.885) 6.281 ======================= Grid point 114 (20/50) ======================= q-point: (-0.50 0.00 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( -1.018 -0.588 0.321) 1.219 2.156 ( -1.029 -0.594 -0.523) 1.298 2.185 ( 4.900 2.829 -1.634) 5.890 2.294 ( 1.780 1.028 -3.326) 3.910 2.578 ( 0.007 0.004 2.433) 2.433 2.625 ( 0.454 0.262 -2.091) 2.155 2.722 ( 0.497 0.287 0.059) 0.577 2.777 ( -4.171 -2.408 0.670) 4.863 2.904 ( -1.024 -0.591 -1.039) 1.574 2.943 ( -0.487 -0.281 0.351) 0.663 2.955 ( 3.774 2.179 -4.824) 6.501 2.968 ( 4.229 2.442 0.988) 4.982 3.011 ( -6.119 -3.533 -0.887) 7.121 3.165 ( 4.091 2.362 2.386) 5.292 3.686 ( -2.337 -1.349 7.877) 8.326 3.786 ( 0.787 0.454 12.383) 12.417 4.050 ( -4.338 -2.505 4.107) 6.477 4.123 ( -8.091 -4.671 -11.093) 14.503 4.204 ( -0.291 -0.168 -2.440) 2.463 4.437 ( 1.500 0.866 -0.463) 1.793 4.528 ( 3.667 2.117 0.738) 4.298 4.654 ( -0.014 -0.008 -9.407) 9.407 4.785 ( 7.266 4.195 -4.628) 9.582 4.976 ( -3.616 -2.088 3.358) 5.358 5.545 ( 4.007 2.313 6.444) 7.933 5.546 ( 7.420 4.284 3.222) 9.154 5.575 ( -2.531 -1.461 2.434) 3.804 5.808 ( -9.630 -5.560 0.370) 11.126 5.937 ( 7.393 4.268 3.431) 9.200 6.065 ( 0.299 0.173 -1.702) 1.737 6.233 ( -1.451 -0.838 3.135) 3.554 6.321 ( -2.018 -1.165 -8.167) 8.492 6.370 ( -4.862 -2.807 -1.665) 5.856 7.137 ( 4.102 2.368 -2.220) 5.231 7.177 ( -4.217 -2.435 -9.473) 10.651 7.619 ( -1.667 -0.963 2.399) 3.076 7.717 ( 5.627 3.249 2.796) 7.074 7.834 ( -4.254 -2.456 -1.195) 5.055 8.281 ( 5.999 3.463 12.540) 14.326 8.322 ( 6.669 3.851 13.779) 15.785 8.405 ( -1.150 -0.664 -6.677) 6.807 8.457 ( -2.533 -1.463 2.130) 3.618 9.187 ( -7.213 -4.164 -9.391) 12.552 9.370 ( -8.094 -4.673 -20.077) 22.146 9.616 ( 2.995 1.729 3.090) 4.637 9.732 ( 0.891 0.514 0.970) 1.414 9.894 ( 8.051 4.648 1.764) 9.463 10.004 ( -0.120 -0.069 -0.595) 0.611 10.157 ( -3.645 -2.105 9.559) 10.444 10.309 ( 0.165 0.095 0.504) 0.538 10.981 ( -0.008 -0.005 0.211) 0.211 11.277 ( 0.597 0.345 -0.162) 0.709 11.343 ( 0.270 0.156 0.409) 0.515 11.496 ( 0.559 0.323 -0.461) 0.793 12.382 ( 2.028 1.171 1.138) 2.603 12.493 ( -1.229 -0.710 -1.560) 2.109 12.977 ( -0.173 -0.100 -0.163) 0.258 13.684 ( -0.383 -0.221 3.322) 3.351 14.158 ( 0.107 0.062 0.325) 0.348 14.555 ( -0.336 -0.194 -4.193) 4.211 16.305 ( -0.493 -0.284 -1.863) 1.948 16.458 ( 0.363 0.210 1.531) 1.587 17.905 ( -2.221 -1.283 3.226) 4.122 18.113 ( 1.682 0.971 -2.643) 3.280 20.497 ( 0.269 0.155 0.157) 0.348 20.726 ( -0.231 -0.133 -0.120) 0.293 22.154 ( -1.092 -0.630 -1.052) 1.642 22.289 ( -0.523 -0.302 -0.362) 0.704 22.870 ( 0.604 0.349 -0.534) 0.878 23.362 ( 1.202 0.694 0.241) 1.409 24.525 ( -1.244 -0.718 1.161) 1.847 24.572 ( 1.113 0.642 -0.276) 1.314 ======================= Grid point 116 (21/50) ======================= q-point: (-0.40 0.00 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( -8.938 -5.160 -1.181) 10.388 2.105 ( -4.983 -2.877 0.705) 5.796 2.206 ( -2.439 -1.408 0.196) 2.823 2.352 ( -4.655 -2.687 2.432) 5.900 2.428 ( -3.773 -2.178 -1.376) 4.568 2.579 ( -8.484 -4.898 -2.709) 10.164 2.677 ( 0.391 0.226 1.193) 1.275 2.830 ( 6.657 3.844 -3.431) 8.418 2.849 ( -3.011 -1.738 0.577) 3.524 2.958 ( 4.039 2.332 0.752) 4.724 3.006 ( 5.035 2.907 -0.892) 5.882 3.029 ( 1.430 0.826 -0.228) 1.667 3.137 ( 7.739 4.468 2.732) 9.345 3.299 ( 5.068 2.926 -0.401) 5.865 3.602 ( -6.539 -3.775 3.630) 8.378 3.733 ( -9.256 -5.344 8.366) 13.572 3.893 ( -8.058 -4.653 -8.240) 12.429 3.898 ( -4.229 -2.442 7.875) 9.266 4.209 ( -0.338 -0.195 -2.123) 2.158 4.505 ( 2.201 1.271 -0.985) 2.725 4.547 ( -7.800 -4.504 -8.196) 12.178 4.561 ( -2.184 -1.261 -3.017) 3.931 4.711 ( -7.306 -4.218 -1.830) 8.633 5.042 ( 4.107 2.371 -0.940) 4.834 5.389 ( -13.159 -7.597 3.557) 15.605 5.436 ( -14.636 -8.450 11.887) 20.662 5.492 ( -12.929 -7.465 -2.078) 15.073 5.664 ( 2.583 1.491 0.430) 3.013 5.963 ( -6.889 -3.977 -3.876) 8.849 6.075 ( -11.855 -6.845 2.922) 13.997 6.162 ( 7.628 4.404 2.137) 9.063 6.256 ( -3.775 -2.179 -1.346) 4.562 6.279 ( -2.072 -1.196 -7.121) 7.513 7.087 ( -2.979 -1.720 -5.649) 6.614 7.178 ( -1.337 -0.772 1.139) 1.918 7.514 ( -7.015 -4.050 -0.124) 8.102 7.632 ( -6.843 -3.951 1.676) 8.077 7.909 ( 3.436 1.984 -0.292) 3.979 8.309 ( -5.020 -2.898 5.159) 7.760 8.347 ( -2.732 -1.577 -3.184) 4.482 8.410 ( -1.069 -0.617 8.341) 8.432 8.518 ( 8.015 4.628 7.520) 11.925 9.010 ( -4.901 -2.830 -0.587) 5.690 9.127 ( -12.361 -7.137 -12.286) 18.832 9.484 ( -11.822 -6.826 -3.466) 14.084 9.664 ( -6.142 -3.546 0.202) 7.095 9.910 ( -0.713 -0.412 -8.123) 8.165 9.980 ( -8.413 -4.857 -0.841) 9.751 10.307 ( 10.095 5.828 10.269) 15.535 10.330 ( 9.699 5.600 1.388) 11.286 11.182 ( 12.829 7.407 0.128) 14.814 11.304 ( 1.773 1.024 0.135) 2.052 11.394 ( 3.842 2.218 0.679) 4.487 11.531 ( 2.122 1.225 -0.818) 2.583 12.409 ( -0.674 -0.389 2.424) 2.546 12.440 ( -2.493 -1.439 -1.554) 3.271 12.910 ( -5.206 -3.006 -0.434) 6.027 13.804 ( 10.298 5.945 2.650) 12.183 14.200 ( 3.361 1.940 0.269) 3.890 14.631 ( 6.995 4.039 -4.023) 9.024 16.304 ( 0.416 0.240 -1.495) 1.571 16.452 ( -0.876 -0.506 1.229) 1.592 17.831 ( -4.459 -2.575 1.559) 5.380 18.182 ( 4.506 2.601 -1.403) 5.389 20.498 ( -0.124 -0.072 0.016) 0.145 20.725 ( 0.093 0.053 0.000) 0.107 21.939 ( -16.255 -9.385 -1.434) 18.825 22.342 ( 4.759 2.748 -0.164) 5.498 22.906 ( 2.376 1.372 -0.069) 2.744 23.383 ( -0.043 -0.025 -0.397) 0.400 24.560 ( 4.172 2.409 0.241) 4.824 24.637 ( 4.132 2.385 0.768) 4.832 ======================= Grid point 117 (22/50) ======================= q-point: (-0.30 0.00 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( -9.288 -5.362 -2.514) 11.015 1.874 ( -15.202 -8.777 7.182) 18.966 2.012 ( -17.542 -10.128 4.974) 20.858 2.116 ( -5.940 -3.429 -2.216) 7.208 2.351 ( -8.001 -4.620 -5.441) 10.722 2.541 ( 6.591 3.805 -5.583) 9.438 2.686 ( -1.011 -0.583 2.401) 2.670 2.867 ( 3.665 2.116 0.617) 4.277 2.953 ( 1.148 0.663 1.653) 2.119 3.038 ( 1.345 0.776 -0.627) 1.675 3.048 ( 0.259 0.149 1.509) 1.539 3.122 ( 3.478 2.008 0.290) 4.026 3.137 ( -13.100 -7.563 5.654) 16.149 3.333 ( 2.687 1.551 -0.439) 3.134 3.401 ( -17.711 -10.225 8.029) 21.970 3.466 ( 0.578 0.334 -7.005) 7.037 3.745 ( -11.670 -6.737 1.092) 13.519 3.880 ( 3.602 2.080 0.749) 4.226 4.160 ( -7.441 -4.296 -0.634) 8.615 4.370 ( -2.352 -1.358 -3.324) 4.293 4.381 ( -8.791 -5.076 -2.296) 10.408 4.464 ( -6.727 -3.884 -5.586) 9.568 4.649 ( -4.885 -2.820 -1.911) 5.956 5.010 ( -19.875 -11.475 12.803) 26.279 5.011 ( -7.308 -4.219 -0.800) 8.476 5.092 ( -8.748 -5.051 2.382) 10.378 5.194 ( -12.934 -7.468 -4.163) 15.505 5.628 ( -6.302 -3.638 -3.217) 7.956 5.751 ( -10.924 -6.307 -4.241) 13.308 5.769 ( -13.211 -7.627 -2.775) 15.505 6.165 ( -5.594 -3.230 -2.892) 7.077 6.232 ( 2.752 1.589 4.670) 5.648 6.335 ( 5.086 2.936 -0.087) 5.873 7.036 ( -1.993 -1.151 -0.963) 2.495 7.054 ( -8.886 -5.130 7.816) 12.899 7.327 ( -8.954 -5.170 -5.808) 11.859 7.492 ( -5.205 -3.005 1.816) 6.278 7.843 ( -9.371 -5.410 -1.978) 11.000 8.124 ( -10.539 -6.085 -4.534) 12.987 8.263 ( -10.367 -5.985 -0.907) 12.005 8.308 ( -0.504 -0.291 0.575) 0.819 8.692 ( 3.908 2.257 12.364) 13.162 8.908 ( -2.819 -1.628 -5.483) 6.377 9.007 ( 1.756 1.014 16.454) 16.579 9.191 ( -9.576 -5.529 -8.417) 13.896 9.458 ( -11.922 -6.883 -4.374) 14.444 9.823 ( -3.394 -1.959 -6.342) 7.455 9.930 ( 1.713 0.989 -12.194) 12.353 10.512 ( 7.893 4.557 7.582) 11.855 10.601 ( 11.519 6.650 2.364) 13.509 11.356 ( 2.645 1.527 2.056) 3.682 11.455 ( 10.243 5.914 -0.065) 11.828 11.500 ( 5.020 2.898 0.969) 5.877 11.583 ( 2.428 1.402 -1.742) 3.301 12.311 ( -5.830 -3.366 -1.631) 6.927 12.420 ( -1.102 -0.636 5.309) 5.460 12.760 ( -7.450 -4.301 -1.047) 8.666 14.120 ( 16.238 9.375 0.791) 18.767 14.297 ( 4.744 2.739 0.124) 5.479 14.879 ( 14.802 8.546 -2.937) 17.342 16.321 ( 0.988 0.570 -1.064) 1.560 16.423 ( -1.499 -0.865 0.968) 1.983 17.684 ( -8.970 -5.179 -2.423) 10.637 18.324 ( 8.029 4.635 1.143) 9.341 20.492 ( -0.350 -0.202 -0.294) 0.500 20.728 ( 0.185 0.107 0.264) 0.340 21.480 ( -22.325 -12.890 -2.199) 25.873 22.468 ( 5.118 2.955 0.683) 5.949 22.977 ( 3.821 2.206 -0.703) 4.468 23.339 ( -4.050 -2.338 -1.651) 4.959 24.693 ( 6.812 3.933 0.273) 7.870 24.740 ( 4.434 2.560 1.214) 5.262 ======================= Grid point 118 (23/50) ======================= q-point: (-0.20 0.00 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( -22.218 -12.828 11.984) 28.316 1.458 ( -13.945 -8.051 11.521) 19.800 1.638 ( -11.247 -6.493 -11.152) 17.118 1.935 ( -11.732 -6.773 -2.464) 13.769 2.208 ( -9.952 -5.746 -12.697) 17.125 2.448 ( -14.432 -8.333 7.129) 18.126 2.665 ( -0.239 -0.138 -0.588) 0.649 2.808 ( -3.464 -2.000 5.503) 6.803 2.831 ( -12.034 -6.948 -6.644) 15.402 2.930 ( -10.352 -5.977 7.828) 14.288 2.994 ( 5.612 3.240 1.380) 6.626 3.096 ( -2.159 -1.246 0.801) 2.618 3.155 ( 0.152 0.088 1.470) 1.480 3.204 ( 2.367 1.366 -0.513) 2.781 3.363 ( -0.153 -0.089 -3.284) 3.289 3.429 ( -12.947 -7.475 1.145) 14.993 3.490 ( 0.908 0.524 -2.648) 2.848 3.882 ( -13.989 -8.076 0.939) 16.180 3.909 ( -1.678 -0.969 1.465) 2.429 4.232 ( -14.164 -8.178 -0.627) 16.367 4.269 ( -0.633 -0.365 -2.871) 2.963 4.345 ( -18.471 -10.665 0.766) 21.343 4.401 ( 1.412 0.815 -1.705) 2.359 4.636 ( -9.739 -5.623 8.107) 13.863 4.847 ( -4.765 -2.751 -3.432) 6.485 4.943 ( -7.587 -4.381 4.825) 10.002 4.947 ( -8.076 -4.663 -6.010) 11.094 5.345 ( -16.101 -9.296 -6.644) 19.744 5.476 ( -12.653 -7.305 -3.680) 15.067 5.526 ( -9.952 -5.746 -0.277) 11.495 6.018 ( -6.366 -3.675 -1.118) 7.435 6.392 ( 10.346 5.973 6.064) 13.397 6.428 ( 3.261 1.883 0.920) 3.876 6.833 ( -9.191 -5.306 5.491) 11.949 6.975 ( -3.568 -2.060 -0.083) 4.120 7.109 ( -9.769 -5.640 -6.736) 13.138 7.339 ( -10.053 -5.804 5.764) 12.960 7.631 ( -4.993 -2.883 -8.438) 10.219 7.857 ( -11.629 -6.714 -7.530) 15.395 7.949 ( -15.616 -9.016 -0.986) 18.058 8.317 ( 0.774 0.447 -1.870) 2.073 8.648 ( -6.049 -3.493 1.905) 7.240 8.973 ( -1.953 -1.127 10.161) 10.409 9.025 ( 8.292 4.787 4.197) 10.454 9.101 ( -18.855 -10.886 -13.286) 25.505 9.167 ( 3.114 1.798 3.223) 4.829 9.810 ( 1.672 0.966 -11.255) 11.419 9.963 ( 0.892 0.515 -12.976) 13.017 10.688 ( 7.797 4.502 5.276) 10.435 10.825 ( 7.809 4.508 3.140) 9.548 11.423 ( 3.334 1.925 5.634) 6.823 11.614 ( 4.842 2.796 0.318) 5.601 11.642 ( 2.516 1.453 -2.066) 3.565 11.643 ( 6.220 3.591 -0.293) 7.188 12.173 ( -5.873 -3.391 -1.465) 6.938 12.374 ( -2.766 -1.597 7.877) 8.500 12.590 ( -6.821 -3.938 -1.634) 8.044 14.401 ( 3.992 2.305 -0.036) 4.610 14.487 ( 14.024 8.097 -2.861) 16.444 15.324 ( 24.508 14.150 0.573) 28.305 16.337 ( 0.018 0.010 -1.407) 1.407 16.397 ( -0.270 -0.156 1.492) 1.524 17.375 ( -19.276 -11.129 -10.974) 24.817 18.569 ( 14.319 8.267 8.113) 18.417 20.484 ( -0.350 -0.202 -0.547) 0.680 20.731 ( 0.073 0.042 0.477) 0.484 20.976 ( -20.324 -11.734 -2.622) 23.614 22.536 ( 0.559 0.323 1.833) 1.943 23.015 ( -6.426 -3.710 -8.612) 11.368 23.230 ( -1.202 -0.694 -1.110) 1.777 24.827 ( 3.052 1.762 1.167) 3.712 24.851 ( 6.603 3.812 1.420) 7.755 ======================= Grid point 119 (24/50) ======================= q-point: (-0.10 0.00 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -23.686 -13.675 14.111) 30.776 1.026 ( -20.889 -12.060 22.358) 32.889 1.410 ( -24.909 -14.381 28.610) 40.569 1.557 ( 2.167 1.251 -20.625) 20.777 1.992 ( -7.305 -4.218 -20.672) 22.327 2.248 ( -20.748 -11.979 -9.477) 25.764 2.388 ( 3.372 1.947 2.807) 4.800 2.730 ( -2.682 -1.548 -1.985) 3.678 2.737 ( -6.449 -3.723 11.346) 13.572 2.870 ( 3.609 2.084 -2.118) 4.674 3.013 ( -0.360 -0.208 -0.803) 0.905 3.065 ( -6.512 -3.759 5.171) 9.126 3.135 ( 3.753 2.167 1.226) 4.503 3.215 ( -1.355 -0.782 -1.584) 2.227 3.277 ( -1.593 -0.920 0.732) 1.979 3.358 ( -0.285 -0.164 0.401) 0.518 3.511 ( 0.946 0.546 -3.293) 3.469 3.593 ( -9.933 -5.735 1.628) 11.584 3.869 ( -1.978 -1.142 2.456) 3.353 3.898 ( -11.948 -6.898 3.567) 14.250 3.928 ( -14.306 -8.260 4.134) 17.029 4.291 ( 0.903 0.521 -7.238) 7.312 4.393 ( -0.760 -0.439 -2.733) 2.870 4.549 ( -0.936 -0.541 3.093) 3.277 4.668 ( -13.348 -7.707 2.864) 15.677 4.789 ( -6.879 -3.971 -7.433) 10.878 4.828 ( -2.471 -1.427 -5.952) 6.601 4.985 ( -13.666 -7.890 -5.747) 16.794 5.203 ( -10.184 -5.880 -3.612) 12.302 5.298 ( -8.706 -5.026 4.989) 11.223 5.904 ( -3.113 -1.798 0.981) 3.727 6.495 ( 2.530 1.460 1.342) 3.214 6.583 ( -7.202 -4.158 1.104) 8.389 6.663 ( 1.759 1.016 -3.672) 4.196 6.874 ( -4.860 -2.806 -2.645) 6.203 6.899 ( -8.087 -4.669 -6.641) 11.459 7.094 ( -8.615 -4.974 5.330) 11.285 7.591 ( -17.873 -10.319 -15.123) 25.586 7.604 ( -0.190 -0.110 -6.804) 6.808 7.641 ( -8.943 -5.163 -1.546) 10.441 7.984 ( -46.500 -26.847 -37.615) 65.558 8.380 ( -1.119 -0.646 -2.481) 2.797 8.854 ( -0.625 -0.361 7.185) 7.221 8.944 ( -1.236 -0.713 9.022) 9.135 9.197 ( 5.917 3.416 5.918) 9.039 9.229 ( 1.992 1.150 6.221) 6.633 9.872 ( 3.137 1.811 -13.422) 13.902 9.965 ( -0.743 -0.429 -13.060) 13.088 10.873 ( 7.805 4.506 4.552) 10.096 10.955 ( 3.513 2.028 3.926) 5.645 11.503 ( 3.042 1.756 5.983) 6.937 11.696 ( 2.633 1.520 -1.118) 3.239 11.722 ( 4.185 2.416 -0.208) 4.837 11.746 ( 2.854 1.647 -0.494) 3.332 12.061 ( -3.410 -1.969 -1.226) 4.124 12.314 ( -1.379 -0.796 8.312) 8.463 12.472 ( -3.156 -1.822 -1.134) 3.816 14.471 ( 2.078 1.200 -0.139) 2.403 14.660 ( -1.578 -0.911 -9.163) 9.342 15.992 ( 30.994 17.894 5.016) 36.138 16.322 ( -0.906 -0.523 -1.611) 1.921 16.410 ( 0.925 0.534 1.799) 2.092 16.774 ( -31.061 -17.933 -16.544) 39.498 19.117 ( 40.181 23.198 23.948) 52.212 20.477 ( -0.262 -0.152 -0.654) 0.721 20.603 ( -11.344 -6.549 -1.646) 13.202 20.732 ( 0.035 0.020 0.568) 0.569 22.475 ( -41.015 -23.680 -25.386) 53.735 22.512 ( -4.602 -2.657 0.093) 5.315 23.316 ( 4.883 2.819 -0.647) 5.675 24.879 ( 1.612 0.931 0.561) 1.944 24.991 ( 5.480 3.164 2.734) 6.893 ======================= Grid point 121 (25/50) ======================= q-point: ( 0.10 0.10 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -0.608 22.820 19.260) 29.868 1.243 ( 6.144 29.083 5.424) 30.215 1.697 ( 12.287 2.420 -14.081) 18.844 2.015 ( 19.189 8.225 0.560) 20.884 2.182 ( 13.336 14.609 -10.761) 22.518 2.375 ( 1.385 5.371 10.725) 12.074 2.611 ( 9.049 20.026 -3.128) 22.197 2.680 ( 0.598 7.339 2.726) 7.852 2.813 ( -3.478 -0.283 0.228) 3.497 2.899 ( 5.398 4.233 2.158) 7.191 3.074 ( 0.779 -5.758 1.530) 6.008 3.089 ( 2.913 2.215 0.440) 3.686 3.171 ( 1.212 -0.792 0.368) 1.494 3.213 ( 0.428 1.312 -2.383) 2.753 3.323 ( 2.677 8.865 1.060) 9.320 3.379 ( 2.347 5.096 -0.319) 5.619 3.493 ( -0.778 -0.789 -1.788) 2.103 3.781 ( 5.502 9.477 2.975) 11.355 3.959 ( 7.083 8.728 0.827) 11.271 4.137 ( 6.900 15.105 1.207) 16.650 4.200 ( 8.548 16.322 2.077) 18.542 4.264 ( 1.375 -2.483 -5.264) 5.981 4.498 ( 7.429 1.652 1.141) 7.696 4.600 ( 3.118 5.891 4.221) 7.890 4.690 ( -11.685 7.264 -1.395) 13.829 4.803 ( 1.011 7.326 -1.298) 7.508 4.907 ( 2.547 7.132 -5.045) 9.100 5.250 ( 11.517 15.618 -5.955) 20.298 5.326 ( 4.127 9.177 -2.080) 10.275 5.520 ( 7.670 16.048 0.154) 17.787 6.026 ( 5.235 5.916 0.721) 7.932 6.482 ( 1.060 -3.079 4.297) 5.391 6.507 ( -2.138 -4.735 4.094) 6.615 6.782 ( 6.260 2.597 1.664) 6.978 6.910 ( -0.378 6.540 -2.028) 6.857 7.054 ( 6.787 5.528 -3.686) 9.498 7.278 ( 5.489 10.470 4.999) 12.835 7.610 ( 2.105 1.907 -9.018) 9.455 7.724 ( 2.093 9.233 -6.912) 11.722 7.879 ( 8.927 15.917 -2.070) 18.367 8.334 ( 1.672 0.691 -3.814) 4.221 8.619 ( 8.828 7.675 -6.776) 13.519 8.915 ( 1.910 18.074 -9.627) 20.567 8.988 ( 2.508 0.406 14.162) 14.388 9.042 ( -3.683 -3.712 -0.881) 5.303 9.267 ( 4.782 -1.793 5.478) 7.490 9.813 ( -2.598 -3.884 -13.196) 13.999 9.946 ( -2.633 -0.246 -12.572) 12.847 10.762 ( -2.137 -8.724 4.400) 10.002 10.858 ( -4.944 -5.972 3.469) 8.494 11.432 ( -3.552 -3.191 6.759) 8.275 11.634 ( -3.133 -3.887 -1.160) 5.126 11.655 ( -1.914 -5.362 -0.181) 5.696 11.696 ( -1.595 -3.658 -0.747) 4.060 12.117 ( 1.175 5.249 -1.177) 5.506 12.354 ( 1.686 3.131 7.937) 8.697 12.554 ( 3.790 6.040 -1.557) 7.298 14.416 ( -2.515 -4.009 -0.075) 4.733 14.581 ( -5.818 -9.904 -4.460) 12.322 15.500 ( -14.148 -29.456 2.212) 32.753 16.329 ( 0.059 0.975 -1.105) 1.475 16.397 ( -0.036 -1.544 1.382) 2.072 17.334 ( 20.792 22.336 -16.026) 34.467 18.626 ( -14.592 -16.812 12.914) 25.736 20.495 ( -0.525 1.244 -0.099) 1.354 20.651 ( 1.302 -0.604 -1.476) 2.059 20.939 ( 11.804 18.011 -1.111) 21.563 22.539 ( 0.661 1.281 2.182) 2.616 22.893 ( 4.091 16.432 -12.557) 21.082 23.237 ( -1.766 -3.534 -0.711) 4.014 24.836 ( -2.376 -2.768 0.944) 3.768 24.901 ( -2.610 -6.232 1.929) 7.026 ======================= Grid point 122 (26/50) ======================= q-point: ( 0.20 0.10 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 10.626 17.406 8.118) 21.950 1.643 ( 9.596 21.059 1.969) 23.226 1.969 ( 11.794 8.602 -5.338) 15.543 2.229 ( 4.459 2.359 3.054) 5.897 2.345 ( 7.121 1.588 -11.006) 13.204 2.489 ( -2.433 5.233 -2.585) 6.324 2.721 ( -4.298 0.672 2.603) 5.070 2.799 ( -0.446 -3.296 5.367) 6.314 2.944 ( 5.965 1.457 0.279) 6.147 3.019 ( 0.771 4.842 5.262) 7.192 3.076 ( 0.784 -1.439 1.633) 2.314 3.130 ( 0.481 -0.539 -0.644) 0.968 3.146 ( 4.760 2.240 4.163) 6.709 3.351 ( 11.767 14.227 4.262) 18.949 3.370 ( -2.412 -1.216 -2.131) 3.440 3.452 ( 3.359 -0.265 -2.314) 4.088 3.723 ( 10.439 20.523 -4.130) 23.393 3.923 ( 7.182 1.833 5.376) 9.156 4.189 ( -0.541 0.721 -4.237) 4.332 4.260 ( 8.865 14.032 1.797) 16.695 4.373 ( -2.279 8.625 -3.162) 9.464 4.485 ( 7.708 7.643 -2.792) 11.208 4.542 ( 1.139 6.011 0.333) 6.127 4.733 ( 9.392 2.795 -1.145) 9.866 4.797 ( 5.849 14.768 1.790) 15.985 4.932 ( 4.209 9.313 0.967) 10.266 5.101 ( 11.631 10.657 -2.957) 16.049 5.504 ( 4.886 7.923 -2.701) 9.692 5.630 ( 15.352 9.244 -3.862) 18.332 5.814 ( 7.700 16.108 -2.563) 18.036 6.131 ( 2.033 2.494 1.255) 3.453 6.440 ( -3.690 5.288 2.904) 7.072 6.515 ( 0.496 2.847 1.771) 3.389 6.893 ( 4.125 1.224 5.094) 6.668 7.008 ( 5.523 4.053 0.318) 6.858 7.255 ( 11.674 1.926 -2.136) 12.023 7.376 ( 0.832 1.737 1.426) 2.396 7.765 ( 8.002 7.961 -4.622) 12.197 7.879 ( 5.987 6.202 -3.499) 9.303 8.130 ( 4.029 4.916 -3.214) 7.122 8.423 ( 2.390 9.854 -1.524) 10.254 8.682 ( 5.997 0.734 6.207) 8.662 8.803 ( -7.565 -4.016 5.206) 10.023 9.098 ( 7.192 3.532 7.767) 11.159 9.294 ( 10.045 7.544 -3.613) 13.071 9.392 ( 8.531 7.538 0.985) 11.427 9.708 ( -4.192 -4.968 -12.748) 14.310 9.876 ( -4.405 -0.680 -11.957) 12.761 10.623 ( -4.798 -8.654 4.556) 10.893 10.681 ( -7.305 -7.279 3.492) 10.888 11.345 ( -3.576 -1.333 3.300) 5.046 11.502 ( -5.687 -7.903 0.253) 9.740 11.553 ( -3.962 -4.469 0.076) 5.973 11.620 ( -3.198 -3.117 -1.141) 4.610 12.201 ( 2.683 4.630 -1.077) 5.459 12.417 ( 2.426 1.685 5.381) 6.139 12.707 ( 5.987 6.710 -1.208) 9.073 14.297 ( -12.386 -9.181 -0.405) 15.423 14.319 ( -4.137 -6.769 -0.153) 7.934 15.014 ( -12.580 -20.556 -1.046) 24.123 16.347 ( 1.170 0.352 -0.669) 1.393 16.377 ( -0.118 -1.892 0.834) 2.071 17.771 ( 11.709 8.750 -6.971) 16.195 18.310 ( -10.413 -4.377 4.262) 12.073 20.486 ( -1.284 1.155 0.084) 1.729 20.673 ( 3.765 -4.562 -0.794) 5.968 21.403 ( 16.439 22.614 -1.754) 28.013 22.537 ( -1.908 -0.592 1.587) 2.551 22.931 ( -3.753 -2.122 -2.511) 4.989 23.254 ( 2.535 2.625 -1.871) 4.101 24.744 ( -4.277 -3.734 0.720) 5.723 24.782 ( -3.920 -6.467 0.991) 7.627 ======================= Grid point 123 (27/50) ======================= q-point: ( 0.30 0.10 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 11.350 9.739 1.805) 15.064 1.945 ( 7.436 9.717 0.964) 12.274 2.176 ( 2.114 3.717 -0.256) 4.284 2.313 ( -0.264 10.180 2.776) 10.555 2.497 ( 6.908 4.289 -5.487) 9.809 2.575 ( 7.091 4.083 -6.481) 10.438 2.665 ( -3.264 1.673 3.307) 4.938 2.712 ( -1.867 -3.396 2.256) 4.484 2.933 ( -1.294 -2.214 -0.928) 2.727 2.948 ( -3.675 -0.187 3.325) 4.959 3.015 ( -3.201 -6.289 0.826) 7.105 3.095 ( -4.691 -2.956 -0.756) 5.596 3.168 ( -4.013 -3.493 1.413) 5.504 3.322 ( -3.360 0.225 0.379) 3.388 3.532 ( 6.385 -5.581 1.974) 8.707 3.738 ( 9.891 15.659 7.976) 20.166 3.986 ( -0.780 15.256 0.355) 15.280 4.099 ( 10.531 0.763 3.850) 11.239 4.243 ( 5.002 1.003 -5.682) 7.636 4.372 ( 1.598 3.766 -6.051) 7.304 4.476 ( 0.652 4.938 -1.822) 5.304 4.649 ( -3.289 10.823 -3.916) 11.970 4.659 ( -1.361 22.010 -4.168) 22.442 4.962 ( 11.282 -3.442 -0.274) 11.798 5.039 ( 13.703 3.891 -0.200) 14.246 5.166 ( 10.893 15.092 6.683) 19.776 5.443 ( 13.442 7.083 -1.202) 15.242 5.637 ( 0.780 11.669 2.928) 12.056 5.904 ( 8.156 5.913 -3.778) 10.759 6.081 ( 7.551 7.201 -0.290) 10.438 6.193 ( 1.527 3.773 2.261) 4.656 6.411 ( -5.013 2.721 -3.647) 6.770 6.561 ( -6.522 15.176 0.999) 16.548 6.972 ( 3.843 2.278 2.365) 5.055 7.144 ( 7.852 -2.076 -0.195) 8.124 7.363 ( 5.567 -3.962 -2.432) 7.253 7.535 ( 9.377 7.052 0.875) 11.766 7.913 ( 5.849 -7.123 4.507) 10.259 7.990 ( 2.361 0.261 -1.099) 2.617 8.201 ( 1.621 6.435 -2.503) 7.093 8.449 ( -4.459 2.596 0.778) 5.218 8.708 ( -4.991 9.234 1.934) 10.673 8.980 ( 15.892 8.273 4.249) 18.414 9.317 ( 14.317 3.295 4.444) 15.349 9.500 ( 7.252 3.736 -3.411) 8.842 9.550 ( -3.952 -0.206 -8.913) 9.751 9.659 ( 6.311 3.697 -1.301) 7.429 9.830 ( 2.895 0.638 -7.088) 7.683 10.406 ( -8.880 -9.324 2.870) 13.191 10.477 ( -8.276 -7.887 5.845) 12.840 11.237 ( -6.826 -11.215 -1.397) 13.203 11.327 ( -4.388 -0.884 2.528) 5.141 11.438 ( -4.676 -2.751 0.275) 5.432 11.535 ( -2.667 -3.035 -0.940) 4.148 12.290 ( 2.916 2.955 -0.432) 4.174 12.464 ( 2.119 -0.204 2.199) 3.060 12.870 ( 5.280 5.623 -0.697) 7.744 13.971 ( -13.732 -6.266 1.471) 15.166 14.214 ( -2.184 -4.944 0.210) 5.409 14.669 ( -6.885 -14.912 -2.508) 16.615 16.345 ( -1.458 0.010 -1.565) 2.139 16.384 ( 3.074 -2.274 1.483) 4.101 17.939 ( 2.250 2.979 1.529) 4.035 18.168 ( -5.047 2.018 -2.329) 5.913 20.482 ( -0.039 0.328 0.183) 0.378 20.684 ( 2.823 -4.434 -0.452) 5.276 21.888 ( 13.732 19.898 -0.986) 24.197 22.454 ( -6.329 -0.854 0.537) 6.409 22.854 ( -0.477 -3.867 -0.761) 3.970 23.306 ( 1.823 -0.510 -0.878) 2.087 24.632 ( -4.022 -3.323 -0.583) 5.249 24.641 ( -4.350 -6.717 1.624) 8.166 ======================= Grid point 124 (28/50) ======================= q-point: ( 0.40 0.10 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 5.398 1.581 0.193) 5.628 2.112 ( 5.227 3.303 -0.070) 6.184 2.186 ( -1.625 1.113 -0.479) 2.027 2.379 ( -3.171 9.958 -2.075) 10.655 2.610 ( -1.630 2.862 2.729) 4.277 2.635 ( 0.218 2.945 -2.012) 3.573 2.695 ( 3.119 1.877 0.458) 3.668 2.781 ( 4.451 1.102 -2.554) 5.249 2.864 ( -0.108 -5.348 -2.392) 5.860 2.928 ( 0.824 -0.889 0.513) 1.316 2.945 ( -2.200 -1.263 -1.430) 2.912 2.969 ( -0.988 1.234 1.342) 2.074 3.094 ( -4.198 -0.877 0.946) 4.392 3.199 ( -6.329 0.265 0.136) 6.336 3.548 ( 5.373 -10.371 8.576) 14.490 3.911 ( -4.573 9.973 7.329) 13.194 4.048 ( 1.319 -1.256 -2.040) 2.735 4.218 ( -3.330 4.100 0.517) 5.307 4.294 ( -3.991 3.902 -3.175) 6.421 4.469 ( 6.235 4.705 -5.337) 9.460 4.551 ( 4.112 4.627 2.185) 6.565 4.646 ( -5.998 8.422 -7.125) 12.557 4.834 ( -2.409 16.636 -4.036) 17.287 4.984 ( -1.060 -2.919 -0.274) 3.117 5.347 ( 14.355 0.740 6.824) 15.911 5.513 ( 9.061 11.837 4.507) 15.574 5.582 ( 0.775 1.461 -0.498) 1.727 5.814 ( 6.139 6.369 3.244) 9.422 6.022 ( -0.824 4.324 -2.932) 5.289 6.163 ( -8.488 1.214 -0.154) 8.576 6.199 ( 0.414 3.572 2.716) 4.506 6.369 ( 0.161 -2.240 -2.290) 3.207 6.569 ( -12.228 19.272 -1.446) 22.869 7.071 ( 4.420 1.890 -2.982) 5.657 7.203 ( 1.297 -1.651 -4.443) 4.915 7.459 ( 9.840 -6.079 2.594) 11.853 7.709 ( 2.652 5.049 -2.080) 6.070 7.860 ( -0.980 -7.518 2.367) 7.942 7.994 ( 7.203 -12.885 5.040) 15.598 8.317 ( 1.283 10.518 5.816) 12.087 8.403 ( -1.291 -0.601 -2.815) 3.155 8.764 ( -6.401 18.799 4.916) 20.458 9.200 ( 2.489 -3.298 -3.481) 5.403 9.440 ( -4.133 -3.522 -19.361) 20.108 9.523 ( 4.328 0.289 -0.804) 4.411 9.716 ( 13.510 10.056 4.357) 17.396 9.755 ( 3.116 0.304 0.111) 3.133 10.008 ( 4.752 1.198 1.953) 5.276 10.192 ( -5.206 -8.624 5.457) 11.457 10.278 ( -1.906 -2.681 2.687) 4.247 10.956 ( -6.045 -14.589 -0.340) 15.795 11.300 ( -1.240 2.179 0.426) 2.543 11.358 ( -2.132 -0.703 0.229) 2.256 11.482 ( -0.228 -2.056 -0.826) 2.227 12.355 ( 2.252 1.370 0.471) 2.678 12.481 ( 0.877 -1.802 -0.487) 2.063 12.980 ( 1.716 3.303 -0.309) 3.735 13.746 ( -7.213 -0.740 2.682) 7.731 14.157 ( -0.326 -1.906 0.485) 1.994 14.485 ( 0.723 -11.244 -3.151) 11.700 16.321 ( -1.281 0.140 -1.686) 2.122 16.412 ( 2.908 -2.809 1.426) 4.288 17.953 ( -2.222 1.899 4.108) 5.042 18.148 ( -2.085 4.507 -3.954) 6.348 20.489 ( 0.506 -0.029 0.348) 0.615 20.683 ( 2.090 -4.196 -0.458) 4.710 22.211 ( 2.619 13.351 -0.158) 13.606 22.347 ( -5.109 1.444 0.011) 5.309 22.834 ( 1.860 -3.088 -0.740) 3.680 23.315 ( 2.145 -3.439 -0.457) 4.078 24.522 ( -1.829 -5.114 1.830) 5.731 24.563 ( -0.756 -1.415 -1.101) 1.946 ======================= Grid point 125 (29/50) ======================= q-point: (-0.50 0.10 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( -4.466 -3.191 0.013) 5.488 2.140 ( -2.799 -1.797 0.318) 3.341 2.207 ( 2.049 1.284 -0.519) 2.473 2.427 ( -3.405 8.800 -3.418) 10.035 2.530 ( -8.858 -5.091 2.236) 10.458 2.654 ( -0.304 3.457 -0.648) 3.531 2.706 ( -1.629 -0.066 -0.080) 1.632 2.781 ( -0.858 1.000 -1.459) 1.966 2.888 ( 1.730 -1.014 -0.605) 2.094 2.907 ( -0.425 -2.534 -0.450) 2.609 2.971 ( 0.447 0.291 -2.881) 2.930 3.006 ( 2.205 3.599 0.198) 4.225 3.059 ( 6.096 4.620 1.794) 7.856 3.240 ( 4.750 2.916 -0.202) 5.577 3.533 ( 3.757 -8.986 11.261) 14.889 3.886 ( -5.687 5.401 5.785) 9.746 3.965 ( -7.511 -4.345 -6.626) 10.918 4.063 ( -11.666 0.564 3.650) 12.237 4.297 ( -3.314 6.834 -2.450) 7.981 4.517 ( -6.988 4.134 -2.219) 8.417 4.650 ( 1.960 2.606 -8.416) 9.025 4.672 ( -2.563 4.907 2.079) 5.914 4.855 ( -7.679 5.200 -5.018) 10.545 4.945 ( -0.730 1.756 -0.238) 1.917 5.400 ( -5.448 -10.508 6.140) 13.334 5.591 ( 5.195 1.538 -0.604) 5.451 5.639 ( -9.899 4.058 8.750) 13.821 5.787 ( -15.418 0.335 -0.402) 15.427 6.010 ( -1.715 -3.417 -3.318) 5.063 6.106 ( 3.765 6.604 -0.475) 7.617 6.155 ( -4.485 -6.021 4.398) 8.702 6.329 ( -4.466 1.489 -2.904) 5.531 6.534 ( -14.489 19.717 -1.746) 24.531 7.107 ( -1.333 -1.116 -5.843) 6.096 7.203 ( -0.676 1.807 -0.931) 2.142 7.498 ( 1.451 -9.005 3.004) 9.603 7.682 ( -5.000 -6.090 -0.438) 7.892 7.830 ( 5.288 -1.709 -1.424) 5.737 8.026 ( 10.310 -13.014 6.117) 17.694 8.366 ( -1.956 -2.939 -6.532) 7.425 8.456 ( 1.833 12.050 12.129) 17.195 8.834 ( -10.145 21.206 8.446) 24.979 9.053 ( -6.464 -9.107 -7.620) 13.521 9.259 ( -11.316 -6.117 -15.183) 19.899 9.574 ( -3.757 -4.572 -1.101) 6.019 9.715 ( -2.247 -1.849 0.295) 2.925 9.874 ( -1.749 -6.056 -4.182) 7.565 10.046 ( -1.613 0.350 1.640) 2.327 10.168 ( 11.462 3.141 9.632) 15.297 10.257 ( 0.452 -2.856 1.349) 3.190 10.952 ( 15.567 -2.384 -0.319) 15.752 11.316 ( 0.156 3.009 0.261) 3.024 11.360 ( 1.954 1.318 0.407) 2.392 11.489 ( 2.551 -0.960 -0.994) 2.901 12.396 ( 1.397 0.076 1.856) 2.324 12.454 ( -1.265 -2.763 -1.835) 3.549 12.977 ( -3.996 0.118 -0.325) 4.011 13.737 ( 3.596 5.399 2.757) 7.048 14.164 ( 2.131 0.168 0.574) 2.214 14.476 ( 8.708 -6.778 -3.269) 11.509 16.307 ( -0.483 0.220 -1.347) 1.448 16.424 ( 1.778 -2.968 1.082) 3.625 17.917 ( -4.544 2.311 3.145) 5.990 18.174 ( 0.185 4.391 -2.985) 5.313 20.496 ( 0.338 0.022 0.385) 0.513 20.675 ( 2.012 -4.507 -0.497) 4.960 22.191 ( -14.558 3.776 -0.154) 15.040 22.335 ( 0.262 4.685 -0.010) 4.692 22.854 ( 3.147 -1.823 -0.725) 3.708 23.332 ( 3.704 -3.572 -0.458) 5.166 24.501 ( 3.382 -1.405 1.101) 3.824 24.582 ( 3.344 0.307 -0.367) 3.378 ======================= Grid point 126 (30/50) ======================= q-point: (-0.40 0.10 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( -10.200 -2.988 0.474) 10.639 2.005 ( -10.007 -5.890 3.603) 12.158 2.188 ( -5.013 -0.408 0.180) 5.032 2.279 ( -14.286 -0.687 -0.024) 14.303 2.467 ( -3.436 -0.062 -4.988) 6.057 2.515 ( -7.129 0.458 -2.328) 7.513 2.707 ( -0.311 1.825 3.416) 3.885 2.824 ( 2.911 1.006 -2.431) 3.924 2.897 ( 3.455 1.263 1.115) 3.844 2.987 ( 6.011 0.124 1.003) 6.095 3.008 ( 1.748 -2.185 1.107) 3.009 3.083 ( 3.108 3.489 0.146) 4.675 3.226 ( 4.810 3.879 3.425) 7.065 3.340 ( 2.161 1.067 -0.573) 2.477 3.429 ( -4.368 -8.793 0.553) 9.834 3.683 ( -20.004 0.187 6.999) 21.194 3.845 ( -2.198 0.266 -1.431) 2.637 3.976 ( -7.302 8.072 3.162) 11.334 4.287 ( -7.841 4.997 -0.943) 9.346 4.372 ( -3.110 -5.651 -6.681) 9.287 4.549 ( -10.218 -1.206 -3.853) 10.987 4.681 ( -3.404 0.081 -1.359) 3.667 4.710 ( -17.024 11.705 -3.030) 20.880 4.953 ( 0.757 -8.934 -1.744) 9.134 5.126 ( -8.667 -11.142 0.833) 14.141 5.334 ( -21.315 -4.194 10.163) 23.983 5.438 ( -17.974 -6.177 -5.126) 19.685 5.649 ( -2.527 -0.082 -1.009) 2.723 5.902 ( -11.841 -7.853 0.129) 14.209 5.958 ( -7.262 3.820 -0.725) 8.237 6.203 ( -3.203 -2.017 2.327) 4.443 6.316 ( 2.193 8.023 -2.258) 8.619 6.458 ( -14.753 16.474 -0.120) 22.115 7.055 ( -3.141 -1.157 -1.653) 3.733 7.164 ( -5.279 -0.483 4.338) 6.850 7.348 ( -4.664 -11.812 -3.097) 13.071 7.527 ( -4.813 -6.254 1.708) 8.074 7.901 ( 2.411 -3.325 -0.516) 4.139 8.040 ( 3.120 -9.071 2.108) 9.822 8.265 ( -5.333 -4.041 -7.176) 9.812 8.606 ( 2.048 9.010 13.858) 16.656 8.685 ( -16.096 3.173 -2.528) 16.600 8.960 ( -10.689 -8.377 -2.800) 13.866 9.046 ( 0.758 9.418 5.133) 10.752 9.323 ( -13.084 -8.490 -5.911) 16.680 9.606 ( -9.161 -1.883 -0.562) 9.370 9.813 ( -0.806 -8.008 -5.555) 9.779 9.908 ( -0.916 -2.429 -7.526) 7.961 10.399 ( 10.030 3.076 6.828) 12.518 10.441 ( 12.895 4.878 3.522) 14.230 11.234 ( 14.277 0.161 -0.879) 14.305 11.370 ( 3.110 3.217 1.570) 4.742 11.439 ( 4.731 2.008 1.054) 5.247 11.539 ( 3.619 0.046 -1.613) 3.963 12.359 ( -3.731 -3.763 -0.984) 5.390 12.426 ( -0.121 -0.165 2.976) 2.983 12.864 ( -7.669 -1.551 -0.740) 7.859 13.954 ( 12.396 8.467 1.553) 15.092 14.230 ( 5.108 0.270 0.320) 5.125 14.646 ( 15.554 -1.328 -2.691) 15.841 16.310 ( 0.590 0.209 -0.619) 0.880 16.414 ( 0.360 -2.557 0.529) 2.636 17.834 ( -8.230 2.642 0.699) 8.672 18.248 ( 4.273 2.923 -1.477) 5.383 20.501 ( -0.118 0.591 0.260) 0.657 20.664 ( 2.324 -5.275 -0.534) 5.789 21.846 ( -25.277 -0.557 -0.891) 25.299 22.429 ( 3.819 5.350 0.441) 6.588 22.902 ( 4.694 -1.837 -0.779) 5.100 23.342 ( 0.616 -3.285 -0.874) 3.455 24.601 ( 7.289 1.793 0.407) 7.517 24.667 ( 5.446 0.586 0.656) 5.517 ======================= Grid point 127 (31/50) ======================= q-point: (-0.30 0.10 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( -15.227 -9.463 11.108) 21.090 1.715 ( -16.751 -3.106 0.907) 17.061 1.918 ( -21.483 -1.960 -4.581) 22.054 2.112 ( -8.283 4.712 -4.342) 10.472 2.306 ( -5.252 -0.254 -4.304) 6.795 2.572 ( 2.222 -2.200 -3.055) 4.372 2.715 ( -4.071 4.001 0.741) 5.756 2.844 ( -4.389 -4.692 3.199) 7.177 2.908 ( -0.203 -2.036 4.164) 4.640 3.001 ( -7.247 0.724 4.615) 8.622 3.050 ( -0.292 0.051 1.055) 1.096 3.105 ( 1.025 0.979 1.341) 1.951 3.167 ( 0.279 -0.074 1.446) 1.475 3.299 ( -20.163 0.435 4.252) 20.611 3.365 ( 0.391 1.313 -2.388) 2.753 3.450 ( 3.671 -1.385 -3.010) 4.945 3.697 ( -19.453 1.358 -1.533) 19.561 3.906 ( -4.538 -0.576 2.946) 5.441 4.131 ( -6.417 2.425 -1.709) 7.069 4.321 ( -13.384 -2.586 -1.355) 13.699 4.428 ( -4.823 2.754 -2.208) 5.977 4.458 ( -7.968 3.870 -0.107) 8.859 4.535 ( -13.617 -6.654 -2.306) 15.330 4.769 ( -5.710 -8.171 2.642) 10.313 4.918 ( -16.344 -7.346 3.558) 18.269 4.980 ( -6.209 -3.023 -2.047) 7.203 5.102 ( -14.181 -4.920 -3.993) 15.532 5.506 ( -10.729 -2.238 -3.681) 11.562 5.601 ( -14.503 -6.253 -4.756) 16.494 5.805 ( -15.867 3.949 -2.176) 16.495 6.136 ( -3.178 -1.526 1.933) 4.020 6.391 ( -4.227 11.620 4.053) 13.012 6.435 ( 0.064 6.478 1.050) 6.563 6.921 ( -7.361 -6.476 7.407) 12.288 7.054 ( -7.216 -0.413 -0.670) 7.259 7.166 ( -4.788 -5.693 -3.782) 8.345 7.416 ( -2.732 -3.709 1.839) 4.960 7.767 ( -12.091 -2.520 -4.940) 13.302 7.930 ( -6.881 -7.716 -3.700) 10.981 8.141 ( -6.639 -2.708 -4.815) 8.637 8.421 ( -14.828 3.367 -0.867) 15.230 8.669 ( -0.525 -2.631 7.797) 8.245 8.863 ( 7.198 -1.852 6.621) 9.954 9.063 ( -7.096 0.136 4.369) 8.334 9.179 ( 0.006 6.166 1.755) 6.411 9.363 ( -16.346 -2.011 -6.384) 17.663 9.761 ( 2.721 -3.624 -9.226) 10.279 9.927 ( 2.615 -1.390 -12.520) 12.865 10.587 ( 8.489 2.974 5.970) 10.796 10.689 ( 11.311 2.049 2.874) 11.849 11.372 ( 3.809 0.005 2.868) 4.768 11.514 ( 9.308 0.238 0.228) 9.314 11.545 ( 5.425 1.413 0.789) 5.661 11.614 ( 3.915 1.672 -1.849) 4.642 12.238 ( -5.572 -3.390 -1.451) 6.682 12.408 ( -2.006 -0.313 6.079) 6.409 12.702 ( -8.870 -1.408 -1.296) 9.074 14.275 ( 13.749 4.970 -0.317) 14.624 14.343 ( 8.442 1.383 -0.240) 8.558 14.985 ( 23.140 2.867 -1.076) 23.341 16.328 ( 0.900 0.355 -0.258) 1.002 16.392 ( -0.185 -1.639 0.420) 1.702 17.667 ( -15.474 3.319 -5.418) 16.728 18.385 ( 10.142 0.155 2.801) 10.523 20.504 ( -0.570 1.125 0.187) 1.275 20.651 ( 2.279 -4.951 -0.912) 5.526 21.372 ( -27.984 0.078 -1.577) 28.029 22.527 ( 2.085 2.275 1.447) 3.408 22.980 ( 5.441 -1.807 -2.591) 6.291 23.275 ( -4.426 -2.965 -1.900) 5.656 24.757 ( 7.600 2.261 0.968) 7.988 24.765 ( 5.306 0.118 0.792) 5.366 ======================= Grid point 132 (32/50) ======================= q-point: ( 0.20 0.20 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 4.692 12.656 5.381) 14.531 1.940 ( 4.678 9.986 1.119) 11.084 2.180 ( 3.400 6.698 -0.310) 7.518 2.345 ( 10.832 8.306 -4.186) 14.277 2.427 ( 4.117 9.709 -5.708) 11.992 2.538 ( 1.115 1.201 -3.038) 3.452 2.714 ( -1.874 -1.858 3.740) 4.577 2.804 ( -6.425 4.209 4.978) 9.153 2.904 ( 1.251 -2.631 0.483) 2.953 2.979 ( -2.357 -4.897 -0.337) 5.445 3.002 ( -1.381 -5.070 1.615) 5.498 3.117 ( -1.409 -1.978 0.578) 2.496 3.218 ( -5.060 -1.676 0.307) 5.339 3.353 ( 1.463 2.359 1.889) 3.358 3.396 ( 2.425 -5.022 1.529) 5.783 3.714 ( 13.193 19.006 6.844) 24.127 3.915 ( 8.513 0.773 2.953) 9.044 4.140 ( 9.289 4.935 -4.242) 11.342 4.213 ( -3.721 10.491 -4.231) 11.909 4.353 ( 1.043 2.384 2.391) 3.534 4.587 ( 2.631 4.988 -2.226) 6.062 4.634 ( 7.430 10.476 -1.361) 12.915 4.801 ( 6.001 11.409 -5.782) 14.128 4.899 ( 8.704 19.146 -3.115) 21.260 5.000 ( -1.377 4.387 -4.817) 6.660 5.214 ( 1.965 17.850 5.254) 18.710 5.307 ( 9.016 12.806 -1.312) 15.716 5.742 ( 3.401 2.867 3.565) 5.700 5.764 ( 8.758 13.858 -3.472) 16.757 6.085 ( 9.272 6.360 -0.543) 11.256 6.138 ( 0.106 4.805 1.588) 5.062 6.460 ( 2.863 -3.446 -2.449) 5.106 6.732 ( 12.711 12.108 4.667) 18.165 6.963 ( -3.207 7.631 6.543) 10.551 7.148 ( -3.411 10.582 -3.657) 11.704 7.219 ( 6.965 -2.903 -1.310) 7.658 7.452 ( 4.065 4.524 2.714) 6.660 7.824 ( -2.328 -2.977 0.798) 3.862 7.980 ( 0.453 1.803 -3.901) 4.321 8.206 ( 1.920 5.309 -6.664) 8.733 8.573 ( -5.270 3.482 3.130) 7.050 8.804 ( 6.879 6.072 3.652) 9.876 8.847 ( 6.719 11.529 2.397) 13.557 9.204 ( 3.619 8.802 -2.865) 9.939 9.313 ( 14.901 -1.438 5.452) 15.933 9.596 ( 5.972 8.158 -0.161) 10.112 9.656 ( -7.070 1.837 -5.738) 9.289 9.856 ( -3.720 -0.949 -11.233) 11.871 10.433 ( -5.637 -10.334 4.542) 12.617 10.500 ( -5.086 -10.578 4.690) 12.640 11.236 ( -6.995 -12.504 -1.470) 14.403 11.382 ( -3.066 -1.756 2.782) 4.497 11.462 ( -2.330 -4.496 0.487) 5.087 11.545 ( -2.302 -4.197 -1.589) 5.044 12.296 ( 0.433 4.601 -0.915) 4.712 12.433 ( 1.080 -0.061 3.292) 3.465 12.850 ( 4.434 7.338 -0.885) 8.619 14.089 ( -4.436 -11.201 0.732) 12.070 14.190 ( -5.523 -5.671 0.120) 7.917 14.635 ( -8.570 -16.731 -1.124) 18.832 16.322 ( 1.058 -1.571 0.975) 2.130 16.373 ( -1.609 0.367 -0.889) 1.874 17.903 ( 6.535 4.849 0.680) 8.166 18.258 ( -3.508 -1.260 -2.217) 4.337 20.505 ( -1.293 0.566 0.927) 1.689 20.602 ( 0.518 -2.255 -1.429) 2.720 21.865 ( 14.606 22.835 -0.185) 27.108 22.507 ( -0.306 -2.502 1.202) 2.792 22.852 ( -4.734 -4.284 -2.106) 6.723 23.292 ( -0.978 0.241 -0.905) 1.354 24.632 ( -3.368 -8.206 1.080) 8.936 24.662 ( -3.703 -4.374 -0.029) 5.731 ======================= Grid point 133 (33/50) ======================= q-point: ( 0.30 0.20 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 4.515 4.316 1.027) 6.330 2.080 ( 3.425 5.140 1.171) 6.286 2.219 ( -0.919 0.859 -0.443) 1.334 2.542 ( 1.751 7.614 -1.107) 7.891 2.581 ( 3.388 5.278 -5.386) 8.267 2.650 ( 5.710 4.282 -0.109) 7.138 2.710 ( 0.017 5.287 1.580) 5.518 2.747 ( -3.242 3.489 2.027) 5.176 2.851 ( -4.295 -6.461 -0.200) 7.760 2.907 ( 0.959 -0.718 1.507) 1.925 2.954 ( -1.146 -2.418 1.160) 2.916 3.027 ( -4.877 -1.894 -0.475) 5.253 3.113 ( -0.196 -2.000 -0.030) 2.010 3.320 ( -4.206 -4.398 0.628) 6.118 3.373 ( 0.622 -5.793 3.902) 7.012 4.014 ( 3.479 2.784 -0.198) 4.460 4.096 ( -0.032 11.366 5.127) 12.469 4.165 ( 9.793 -2.673 -0.117) 10.152 4.312 ( 2.150 9.047 -1.204) 9.376 4.467 ( 0.095 3.839 -4.041) 5.575 4.592 ( -2.841 2.409 -1.566) 4.041 4.809 ( -1.620 3.306 -1.660) 4.038 4.989 ( 1.942 11.918 -8.934) 15.021 5.113 ( 12.500 5.287 1.560) 13.662 5.174 ( -4.167 25.366 -1.276) 25.737 5.480 ( 10.216 12.408 2.511) 16.267 5.572 ( 5.011 9.612 1.109) 10.896 5.773 ( 3.614 0.252 8.019) 8.800 5.985 ( 4.542 2.414 -0.991) 5.239 6.185 ( 2.881 -1.798 3.471) 4.857 6.308 ( 3.845 12.832 -2.598) 13.645 6.400 ( -6.302 -4.693 -4.645) 9.128 6.930 ( -5.261 11.046 8.436) 14.862 7.021 ( 9.140 -0.231 1.155) 9.215 7.209 ( -6.095 18.223 -4.776) 19.800 7.302 ( 4.674 -0.813 -1.955) 5.131 7.633 ( 9.805 0.921 5.935) 11.498 7.733 ( 0.501 -8.219 -1.368) 8.347 7.923 ( -3.349 -5.693 -3.329) 7.396 8.311 ( 4.166 3.116 -5.632) 7.667 8.519 ( -5.533 6.797 3.697) 9.512 8.962 ( 1.996 12.813 -0.020) 12.968 9.047 ( 8.578 -5.147 1.618) 10.133 9.412 ( 6.951 6.714 -10.344) 14.156 9.510 ( 0.761 2.163 1.985) 3.033 9.619 ( 3.934 5.914 -1.313) 7.223 9.774 ( 3.348 6.492 2.612) 7.758 9.838 ( 8.049 0.872 -3.165) 8.693 10.222 ( -6.996 -8.537 3.450) 11.564 10.298 ( -5.807 -9.746 5.214) 12.485 10.917 ( -9.812 -19.814 -0.788) 22.124 11.346 ( -1.618 1.408 0.701) 2.257 11.385 ( -2.258 -2.340 0.246) 3.261 11.470 ( -1.502 -3.357 -1.487) 3.966 12.343 ( 0.995 2.324 -0.079) 2.529 12.443 ( 1.088 -1.652 0.722) 2.105 12.983 ( 3.045 5.400 -0.536) 6.222 13.896 ( -9.580 -1.198 1.667) 9.798 14.099 ( 2.126 -6.094 0.191) 6.457 14.371 ( -3.994 -14.228 -0.980) 14.810 16.333 ( 1.903 -1.667 1.042) 2.736 16.347 ( -1.121 -0.625 -1.127) 1.708 17.994 ( 0.627 2.496 4.359) 5.062 18.233 ( -1.677 3.647 -4.901) 6.335 20.491 ( -0.727 0.640 0.627) 1.154 20.599 ( 2.138 -3.761 -0.795) 4.399 22.284 ( 8.701 18.533 1.782) 20.551 22.457 ( -4.386 1.059 1.051) 4.633 22.770 ( 0.285 -3.351 -2.514) 4.199 23.248 ( -0.653 -5.612 -1.268) 5.791 24.496 ( -2.677 -7.257 2.068) 8.007 24.570 ( -2.307 -2.810 -1.575) 3.962 ======================= Grid point 134 (34/50) ======================= q-point: ( 0.40 0.20 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( 0.804 -1.516 0.128) 1.721 2.161 ( 0.430 1.252 0.454) 1.399 2.202 ( -0.447 0.772 -0.151) 0.905 2.589 ( -4.258 8.912 -1.148) 9.944 2.630 ( -6.302 -2.445 -0.444) 6.774 2.697 ( 0.244 5.254 0.879) 5.333 2.726 ( -0.226 1.482 1.156) 1.894 2.799 ( 3.992 -0.875 -3.513) 5.389 2.808 ( 2.527 1.207 -0.742) 2.897 2.865 ( -0.054 -2.269 -0.828) 2.416 2.985 ( 0.854 1.272 1.699) 2.288 3.000 ( 1.286 2.042 0.748) 2.526 3.085 ( -3.232 0.862 -1.128) 3.530 3.189 ( -1.396 -6.337 0.710) 6.527 3.379 ( 5.809 -2.821 6.168) 8.930 3.965 ( -4.040 0.131 -4.879) 6.336 4.133 ( -7.926 5.858 3.362) 10.413 4.257 ( -7.382 1.883 2.999) 8.187 4.407 ( 2.790 5.327 -2.607) 6.555 4.486 ( 6.857 -3.235 -1.033) 7.652 4.625 ( 3.695 -3.642 -3.134) 6.061 4.765 ( -8.224 10.676 2.006) 13.624 5.040 ( -7.629 8.576 -8.715) 14.412 5.256 ( -9.901 18.871 -0.981) 21.333 5.391 ( 3.031 5.396 7.233) 9.520 5.518 ( 0.096 -4.739 -0.980) 4.840 5.804 ( 1.469 11.905 6.287) 13.543 5.882 ( 2.339 1.241 3.563) 4.439 6.009 ( 2.858 -6.307 -2.490) 7.358 6.149 ( -10.824 -7.844 1.680) 13.472 6.180 ( -1.492 2.159 -0.461) 2.664 6.436 ( -3.547 8.939 -3.729) 10.315 6.921 ( -5.242 5.877 4.535) 9.088 7.147 ( 5.717 -2.327 3.444) 7.068 7.275 ( -9.325 19.422 -5.225) 22.169 7.368 ( 3.076 -0.079 0.625) 3.140 7.630 ( 3.160 -12.801 1.913) 13.324 7.731 ( -2.094 -3.539 -4.478) 6.080 7.860 ( 2.666 -0.432 0.123) 2.703 8.357 ( 0.147 -1.439 -5.819) 5.996 8.569 ( 0.152 11.706 7.069) 13.675 8.988 ( -0.412 -8.240 -2.716) 8.686 9.134 ( -2.332 6.531 -0.600) 6.960 9.390 ( -3.088 -1.818 -9.460) 10.116 9.550 ( -3.335 4.341 -1.243) 5.613 9.741 ( -1.177 -0.880 -2.309) 2.737 9.880 ( 2.884 3.938 2.823) 5.639 10.005 ( 0.473 -2.392 3.853) 4.560 10.060 ( 3.883 -0.824 6.742) 7.823 10.216 ( 0.293 -4.678 0.438) 4.707 10.645 ( 8.057 -14.605 -0.114) 16.681 11.346 ( -0.580 2.132 -0.129) 2.213 11.352 ( 0.012 0.028 0.080) 0.085 11.439 ( 1.218 -2.140 -1.557) 2.913 12.377 ( 1.020 0.801 0.739) 1.493 12.434 ( 0.247 -2.446 -0.739) 2.567 13.040 ( -1.489 2.460 -0.390) 2.901 13.792 ( -3.636 5.220 2.011) 6.672 14.119 ( 2.685 -2.077 0.787) 3.485 14.239 ( 6.005 -12.304 -1.425) 13.765 16.319 ( -1.001 -0.472 -0.795) 1.363 16.356 ( 2.455 -2.093 0.634) 3.288 18.002 ( -2.126 2.518 4.400) 5.498 18.244 ( -2.027 4.248 -4.566) 6.558 20.493 ( 0.116 0.639 0.601) 0.885 20.594 ( 1.885 -4.212 -0.665) 4.662 22.408 ( -3.845 4.425 1.067) 5.959 22.461 ( -5.712 9.521 3.117) 11.532 22.782 ( 2.031 -0.772 -3.054) 3.748 23.199 ( 4.531 -7.686 -1.702) 9.083 24.425 ( 1.689 -3.962 2.198) 4.835 24.540 ( 1.076 -0.971 -1.962) 2.439 ======================= Grid point 136 (35/50) ======================= q-point: (-0.50 0.20 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( -5.108 -1.862 0.739) 5.487 2.097 ( -5.538 -1.972 1.849) 6.162 2.229 ( 0.269 0.410 -0.488) 0.692 2.474 ( -8.956 1.266 -2.427) 9.365 2.565 ( -5.567 4.503 -2.209) 7.493 2.674 ( -8.241 -2.286 -0.719) 8.582 2.728 ( -1.724 -0.115 0.418) 1.778 2.823 ( -0.937 3.352 2.137) 4.084 2.868 ( 5.781 -1.074 -0.351) 5.890 2.881 ( 1.457 0.569 0.038) 1.565 2.953 ( 0.920 -2.160 1.487) 2.779 3.073 ( 1.157 1.116 0.263) 1.629 3.119 ( 7.357 -2.009 -0.879) 7.676 3.221 ( 8.293 1.775 2.594) 8.869 3.437 ( 0.932 -2.419 3.295) 4.193 3.916 ( -4.394 4.465 -2.295) 6.671 4.056 ( -17.529 2.815 2.815) 17.975 4.079 ( -0.678 5.030 3.428) 6.125 4.386 ( -5.133 -0.691 -1.478) 5.386 4.526 ( -8.119 -3.566 -3.897) 9.685 4.626 ( 3.851 -1.225 -2.130) 4.569 4.762 ( -5.100 5.766 0.731) 7.733 4.940 ( -8.058 3.448 -7.766) 11.710 5.175 ( -14.791 6.254 -0.892) 16.083 5.207 ( -15.358 -0.530 -0.914) 15.395 5.553 ( -9.537 -8.367 -2.635) 12.958 5.678 ( -19.937 -8.332 2.326) 21.732 5.695 ( 0.528 2.585 9.907) 10.253 6.014 ( -6.481 -5.218 2.570) 8.709 6.049 ( 1.264 7.556 0.998) 7.726 6.280 ( -0.169 8.232 0.242) 8.237 6.381 ( -4.746 2.202 -6.717) 8.514 6.862 ( -9.223 8.256 4.819) 13.283 7.163 ( 0.406 -10.248 6.863) 12.340 7.206 ( -10.798 8.528 -5.063) 14.662 7.354 ( -7.939 1.977 -3.753) 9.001 7.544 ( -3.559 -5.243 3.578) 7.277 7.720 ( 8.447 -4.721 0.457) 9.687 7.935 ( 5.721 -0.872 -3.346) 6.685 8.310 ( -3.513 -2.053 -6.057) 7.296 8.650 ( -2.325 1.496 10.280) 10.645 8.880 ( -3.266 -1.367 -7.421) 8.222 9.056 ( -7.369 -3.720 0.189) 8.257 9.304 ( -12.244 14.644 -0.267) 19.090 9.470 ( -11.260 -4.438 -3.480) 12.593 9.667 ( -0.853 -3.511 -0.597) 3.663 9.766 ( -3.560 -3.049 -3.412) 5.798 9.923 ( -6.964 -8.653 0.047) 11.108 10.236 ( 9.749 0.596 2.256) 10.024 10.265 ( 12.793 3.287 6.911) 14.908 10.913 ( 22.024 -1.076 -0.760) 22.064 11.363 ( 0.531 0.929 0.437) 1.156 11.385 ( 3.030 0.804 0.685) 3.209 11.469 ( 3.753 -0.586 -1.755) 4.184 12.372 ( -1.614 -2.254 0.002) 2.772 12.422 ( 0.517 0.086 0.662) 0.844 12.981 ( -6.298 0.209 -0.546) 6.325 13.880 ( 5.434 7.858 1.624) 9.691 14.122 ( 4.303 -5.302 0.370) 6.839 14.359 ( 14.230 -2.880 -1.084) 14.559 16.307 ( -0.071 0.086 0.168) 0.201 16.372 ( 1.595 -1.831 -0.258) 2.442 17.973 ( -4.250 2.551 3.777) 6.232 18.247 ( -0.976 1.972 -4.317) 4.845 20.504 ( 0.314 0.533 0.869) 1.067 20.585 ( 1.601 -3.214 -1.037) 3.738 22.266 ( -20.392 3.001 1.647) 20.677 22.446 ( 0.360 5.005 0.957) 5.109 22.798 ( 3.259 -3.524 -2.308) 5.326 23.254 ( 5.908 -2.941 -1.251) 6.717 24.483 ( 6.935 -0.156 1.631) 7.126 24.581 ( 4.192 -0.413 -1.133) 4.362 ======================= Grid point 144 (36/50) ======================= q-point: ( 0.30 0.30 0.25) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 0.169 0.312 0.108) 0.371 2.165 ( 1.505 3.152 0.709) 3.564 2.213 ( -0.733 -1.261 -0.218) 1.475 2.626 ( 5.233 4.072 -1.737) 6.854 2.682 ( 1.991 1.844 0.210) 2.722 2.728 ( -1.027 -0.350 -0.951) 1.443 2.761 ( -0.662 3.106 0.406) 3.201 2.786 ( 0.394 0.753 0.699) 1.100 2.803 ( -1.344 -2.107 -1.174) 2.761 2.880 ( -6.175 1.045 2.653) 6.801 2.933 ( 3.941 -2.237 3.486) 5.718 3.048 ( -2.381 4.892 -1.048) 5.541 3.081 ( 1.861 -1.330 -0.523) 2.346 3.141 ( 1.887 -6.947 2.784) 7.718 3.340 ( -4.531 -2.434 -4.224) 6.656 4.074 ( -3.070 7.918 0.678) 8.520 4.102 ( 13.297 -2.053 -0.682) 13.471 4.332 ( -11.832 -3.862 2.213) 12.641 4.383 ( 7.628 6.524 -1.057) 10.092 4.488 ( 2.827 0.708 -0.855) 3.037 4.564 ( -3.648 -2.153 -5.047) 6.589 4.897 ( 2.080 3.174 6.462) 7.494 5.223 ( 14.586 6.087 -3.497) 16.187 5.276 ( -5.306 13.139 -5.461) 15.186 5.463 ( -0.316 -4.676 0.338) 4.699 5.680 ( -2.513 14.350 -3.005) 14.875 5.722 ( 12.514 2.080 3.557) 13.175 5.890 ( 0.982 11.815 5.401) 13.028 5.968 ( -6.592 -3.189 3.677) 8.194 6.072 ( 5.113 -7.780 4.143) 10.190 6.252 ( -3.171 -7.659 0.228) 8.293 6.562 ( 4.937 9.239 -5.947) 12.046 6.980 ( 4.086 -1.679 3.404) 5.577 7.021 ( -6.452 0.622 4.969) 8.167 7.344 ( 2.048 4.326 0.069) 4.787 7.488 ( -2.847 -7.019 5.138) 9.153 7.629 ( -3.456 10.590 -5.735) 12.529 7.682 ( 10.224 -1.138 -5.604) 11.715 7.860 ( 0.146 1.748 0.258) 1.773 8.343 ( 0.688 0.783 -5.643) 5.738 8.685 ( -2.054 7.745 2.061) 8.273 8.856 ( 0.989 -9.886 -1.954) 10.126 9.180 ( 3.744 8.878 -3.662) 10.308 9.371 ( -3.705 -6.725 -6.777) 10.241 9.655 ( 4.339 4.379 2.220) 6.552 9.748 ( 3.832 6.528 1.385) 7.696 9.888 ( 1.766 3.555 0.065) 3.970 9.959 ( 4.930 7.932 5.518) 10.847 10.078 ( -7.823 -0.769 1.588) 8.019 10.141 ( 3.142 -4.327 2.307) 5.824 10.485 ( -12.456 -21.770 0.211) 25.083 11.352 ( -0.462 -0.856 -0.021) 0.973 11.372 ( 0.245 1.093 -0.634) 1.287 11.412 ( -1.092 -2.193 -1.684) 2.973 12.381 ( 0.071 1.403 0.157) 1.413 12.410 ( -0.161 -1.413 0.006) 1.422 13.067 ( 1.463 2.502 -0.429) 2.930 13.913 ( 2.115 1.801 1.308) 3.071 14.016 ( -2.155 -0.529 0.220) 2.230 14.126 ( -4.884 -9.905 0.296) 11.048 16.315 ( 0.756 0.011 0.313) 0.818 16.333 ( -1.237 -0.853 -0.389) 1.552 18.032 ( 0.821 1.149 4.522) 4.737 18.289 ( 0.841 1.612 -4.839) 5.170 20.507 ( 0.043 0.822 0.471) 0.948 20.542 ( -0.588 -1.803 -0.427) 1.944 22.487 ( 1.940 1.682 2.450) 3.549 22.525 ( 1.620 3.468 5.072) 6.354 22.809 ( 4.102 8.544 -5.204) 10.812 23.085 ( -5.509 -9.876 -2.576) 11.598 24.385 ( -1.635 -3.124 2.530) 4.339 24.527 ( -0.868 -1.257 -2.560) 2.981 ======================= Grid point 218 (37/50) ======================= q-point: ( 0.00 0.00 -0.50) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 -0.000 0.000) 0.000 1.308 ( 0.000 0.000 -0.000) 0.000 1.308 ( 0.000 -0.000 -0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.815 ( 0.000 0.000 -0.000) 0.000 2.815 ( 0.000 -0.000 -0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 -0.000 0.000) 0.000 3.025 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.254 ( 0.000 0.000 0.000) 0.000 3.254 ( -0.000 -0.000 0.000) 0.000 3.417 ( 0.000 0.000 0.000) 0.000 3.498 ( -0.000 0.000 0.000) 0.000 3.498 ( 0.000 -0.000 0.000) 0.000 3.518 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.814 ( -0.000 -0.000 0.000) 0.000 3.971 ( -0.000 0.000 0.000) 0.000 4.403 ( 0.000 0.000 0.000) 0.000 4.403 ( 0.000 -0.000 0.000) 0.000 4.503 ( -0.000 0.000 0.000) 0.000 4.503 ( 0.000 -0.000 0.000) 0.000 4.737 ( 0.000 0.000 0.000) 0.000 4.737 ( 0.000 -0.000 0.000) 0.000 5.019 ( 0.000 0.000 0.000) 0.000 5.286 ( 0.000 0.000 0.000) 0.000 5.907 ( -0.000 0.000 0.000) 0.000 5.907 ( 0.000 -0.000 0.000) 0.000 6.543 ( 0.000 0.000 -0.000) 0.000 6.765 ( 0.000 0.000 0.000) 0.000 6.765 ( 0.000 -0.000 0.000) 0.000 6.806 ( 0.000 -0.000 0.000) 0.000 7.044 ( 0.000 0.000 0.000) 0.000 7.044 ( 0.000 -0.000 0.000) 0.000 7.515 ( -0.000 0.000 0.000) 0.000 7.536 ( -0.000 0.000 0.000) 0.000 7.536 ( 0.000 -0.000 0.000) 0.000 8.356 ( 0.000 0.000 0.000) 0.000 9.000 ( 0.000 0.000 0.000) 0.000 9.000 ( 0.000 -0.000 0.000) 0.000 9.425 ( 0.000 0.000 0.000) 0.000 9.425 ( 0.000 -0.000 0.000) 0.000 9.687 ( 0.000 0.000 -0.000) 0.000 9.687 ( 0.000 -0.000 -0.000) 0.000 11.042 ( 0.000 0.000 0.000) 0.000 11.042 ( -0.000 -0.000 0.000) 0.000 11.561 ( 0.000 0.000 0.000) 0.000 11.731 ( 0.000 -0.000 0.000) 0.000 11.771 ( 0.000 0.000 0.000) 0.000 11.771 ( -0.000 -0.000 0.000) 0.000 11.994 ( 0.000 -0.000 0.000) 0.000 12.353 ( 0.000 0.000 -0.000) 0.000 12.437 ( 0.000 0.000 0.000) 0.000 14.492 ( 0.000 0.000 0.000) 0.000 14.492 ( 0.000 -0.000 0.000) 0.000 16.290 ( 0.000 0.000 0.000) 0.000 16.290 ( 0.000 -0.000 0.000) 0.000 16.447 ( 0.000 0.000 0.000) 0.000 16.447 ( 0.000 -0.000 0.000) 0.000 20.463 ( 0.000 0.000 0.000) 0.000 20.463 ( 0.000 -0.000 0.000) 0.000 20.742 ( 0.000 0.000 0.000) 0.000 20.742 ( -0.000 -0.000 0.000) 0.000 20.802 ( 0.000 0.000 0.000) 0.000 22.511 ( 0.000 0.000 0.000) 0.000 23.351 ( 0.000 0.000 0.000) 0.000 24.902 ( 0.000 0.000 0.000) 0.000 25.074 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 220 (38/50) ======================= q-point: ( 0.10 0.00 -0.50) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 4.298 2.481 21.308) 21.878 1.268 ( 13.223 7.634 -20.280) 25.385 1.489 ( 7.243 4.182 26.428) 27.720 1.528 ( 14.134 8.161 -22.302) 27.636 1.962 ( 8.449 4.878 -10.123) 14.059 2.132 ( 24.570 14.185 0.336) 28.373 2.327 ( 11.532 6.658 2.032) 13.470 2.696 ( -7.123 -4.112 10.237) 13.132 2.754 ( -1.999 -1.154 -3.873) 4.509 2.976 ( -0.001 -0.000 1.464) 1.464 2.978 ( 4.956 2.861 -8.485) 10.234 3.089 ( 3.288 1.898 3.341) 5.057 3.150 ( 4.478 2.586 -0.270) 5.178 3.215 ( -3.773 -2.178 -1.517) 4.613 3.269 ( 2.809 1.622 1.820) 3.719 3.390 ( -2.274 -1.313 -0.057) 2.626 3.462 ( 0.596 0.344 0.027) 0.688 3.612 ( 9.679 5.588 0.030) 11.176 3.930 ( -1.181 -0.682 -1.051) 1.722 3.948 ( 10.738 6.199 0.235) 12.401 3.984 ( 14.572 8.413 0.109) 16.826 4.195 ( 6.869 3.966 -1.124) 8.011 4.374 ( -0.678 -0.391 -1.074) 1.329 4.578 ( 5.004 2.889 1.963) 6.102 4.620 ( 15.358 8.867 5.355) 18.524 4.714 ( 9.795 5.655 0.007) 11.310 4.731 ( 0.799 0.461 -0.118) 0.930 4.900 ( 13.063 7.542 -0.379) 15.088 5.154 ( 10.319 5.958 -0.164) 11.916 5.343 ( 6.025 3.478 0.928) 7.018 5.939 ( 2.712 1.566 -1.577) 3.507 6.488 ( 30.019 17.332 -0.798) 34.672 6.522 ( -1.833 -1.058 -0.865) 2.287 6.725 ( -4.197 -2.423 -2.845) 5.620 6.825 ( 5.296 3.057 2.098) 6.465 6.835 ( 5.436 3.139 -1.166) 6.385 7.162 ( 9.407 5.431 -0.514) 10.874 7.376 ( 25.876 14.939 2.176) 29.958 7.512 ( -1.715 -0.990 -0.398) 2.020 7.631 ( 9.937 5.737 -0.058) 11.474 7.705 ( 23.626 13.641 0.051) 27.281 8.354 ( 0.216 0.125 -0.091) 0.265 8.969 ( -2.505 -1.446 4.528) 5.373 8.988 ( -0.894 -0.516 -3.575) 3.721 9.357 ( -5.530 -3.193 -1.832) 6.643 9.421 ( -0.214 -0.124 0.518) 0.574 9.674 ( -1.125 -0.650 -4.904) 5.073 9.679 ( -0.781 -0.451 5.712) 5.782 10.944 ( -6.992 -4.037 -1.064) 8.144 10.993 ( -4.280 -2.471 0.858) 5.016 11.558 ( -1.473 -0.850 0.200) 1.713 11.681 ( -3.539 -2.043 0.145) 4.089 11.720 ( -3.483 -2.011 -0.273) 4.031 11.740 ( -2.728 -1.575 -0.080) 3.151 12.040 ( 3.467 2.002 0.405) 4.024 12.409 ( 4.840 2.794 0.308) 5.597 12.446 ( 0.919 0.531 -0.233) 1.087 14.468 ( -2.113 -1.220 0.130) 2.443 14.574 ( 1.736 1.002 -0.236) 2.018 16.053 ( -29.625 -17.104 -0.518) 34.212 16.300 ( 0.819 0.473 0.326) 1.000 16.437 ( -0.785 -0.453 -0.472) 1.022 16.643 ( 28.153 16.254 -1.616) 32.549 19.343 ( -46.122 -26.629 0.444) 53.259 20.464 ( 0.121 0.070 0.297) 0.328 20.587 ( 11.021 6.363 -0.361) 12.731 20.743 ( 0.086 0.050 -0.259) 0.277 22.187 ( 45.976 26.544 1.667) 53.115 22.543 ( 2.159 1.247 -0.090) 2.495 23.297 ( -4.291 -2.477 0.055) 4.955 24.885 ( -1.466 -0.847 0.140) 1.699 25.016 ( -4.701 -2.714 -0.145) 5.430 ======================= Grid point 222 (39/50) ======================= q-point: ( 0.20 0.00 -0.50) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 12.541 7.241 11.970) 18.788 1.628 ( 17.801 10.278 -3.522) 20.855 1.674 ( 9.826 5.673 14.690) 18.561 1.866 ( 14.927 8.618 -17.805) 24.781 2.206 ( 10.109 5.836 -8.579) 14.486 2.534 ( -5.932 -3.425 10.256) 12.333 2.635 ( 4.980 2.875 -8.965) 10.651 2.764 ( 23.573 13.610 0.296) 27.222 2.911 ( 14.682 8.477 1.700) 17.038 2.988 ( 1.603 0.925 0.437) 1.902 3.084 ( 2.001 1.155 -5.500) 5.966 3.099 ( -0.517 -0.299 -0.523) 0.794 3.151 ( -0.049 -0.029 2.241) 2.242 3.175 ( 4.105 2.370 -0.075) 4.741 3.322 ( -2.956 -1.707 0.246) 3.422 3.446 ( 10.738 6.200 0.488) 12.409 3.454 ( -1.840 -1.062 0.352) 2.154 3.898 ( 13.851 7.997 -0.484) 16.001 3.958 ( 2.770 1.599 -2.029) 3.788 4.190 ( 7.130 4.116 2.198) 8.521 4.242 ( 0.846 0.488 -1.362) 1.676 4.341 ( 13.090 7.558 0.537) 15.125 4.397 ( 2.030 1.172 -1.070) 2.576 4.751 ( 10.797 6.233 4.574) 13.279 4.773 ( 5.524 3.189 4.440) 7.772 4.833 ( 10.239 5.912 -2.332) 12.051 4.892 ( 6.037 3.486 7.773) 10.442 5.280 ( 18.248 10.535 -2.781) 21.254 5.429 ( 12.560 7.251 -0.605) 14.515 5.508 ( 7.626 4.403 1.569) 8.944 6.024 ( 4.389 2.534 -1.410) 5.260 6.467 ( -2.930 -1.692 -2.410) 4.154 6.493 ( -8.270 -4.775 -1.846) 9.726 6.957 ( 8.301 4.793 5.895) 11.253 6.978 ( 6.924 3.998 0.989) 8.057 7.014 ( 12.161 7.021 -9.692) 17.062 7.383 ( 4.176 2.411 1.647) 5.095 7.535 ( 9.373 5.411 -0.878) 10.858 7.728 ( 12.160 7.021 2.602) 14.281 7.937 ( 15.032 8.679 -0.212) 17.358 8.296 ( 2.759 1.593 -0.746) 3.272 8.654 ( 28.169 16.263 -3.945) 32.765 8.910 ( -1.483 -0.856 8.738) 8.904 8.978 ( 1.743 1.006 0.646) 2.114 9.218 ( -4.349 -2.511 -6.847) 8.491 9.416 ( -0.604 -0.348 -5.114) 5.162 9.647 ( -0.475 -0.274 -3.408) 3.452 9.652 ( -1.392 -0.804 10.186) 10.312 10.784 ( -6.498 -3.752 -2.266) 7.838 10.848 ( -8.325 -4.807 1.288) 9.699 11.470 ( -5.290 -3.054 1.325) 6.250 11.602 ( -3.654 -2.110 0.755) 4.286 11.638 ( -3.443 -1.988 -1.361) 4.203 11.640 ( -6.097 -3.520 -0.090) 7.041 12.140 ( 5.083 2.934 1.630) 6.091 12.474 ( 1.290 0.745 0.532) 1.581 12.562 ( 7.948 4.589 -0.628) 9.199 14.397 ( -3.955 -2.283 0.235) 4.572 14.453 ( -11.355 -6.556 -0.182) 13.113 15.360 ( -27.048 -15.616 -2.013) 31.297 16.321 ( 0.700 0.404 0.109) 0.816 16.419 ( -0.477 -0.275 -0.386) 0.673 17.312 ( 25.039 14.456 -5.003) 29.343 18.624 ( -20.407 -11.782 3.021) 23.757 20.470 ( 0.349 0.202 0.524) 0.662 20.744 ( -0.073 -0.042 -0.450) 0.457 20.963 ( 20.917 12.076 -1.613) 24.207 22.564 ( -0.650 -0.375 -0.131) 0.761 22.864 ( 13.626 7.867 3.640) 16.149 23.209 ( -0.901 -0.520 0.233) 1.066 24.829 ( -3.817 -2.204 0.851) 4.489 24.882 ( -6.226 -3.595 -1.001) 7.259 ======================= Grid point 224 (40/50) ======================= q-point: ( 0.30 0.00 -0.50) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 13.751 7.939 3.474) 16.254 1.901 ( 9.604 5.545 8.298) 13.850 2.033 ( 14.166 8.179 -0.607) 16.368 2.208 ( 14.700 8.487 -11.559) 20.536 2.349 ( 5.317 3.070 -3.444) 7.040 2.404 ( -5.042 -2.911 7.092) 9.175 2.700 ( 0.177 0.102 0.671) 0.702 2.897 ( -5.480 -3.164 3.979) 7.475 2.909 ( -3.953 -2.282 -2.997) 5.460 3.039 ( -0.979 -0.565 3.248) 3.439 3.091 ( -0.851 -0.491 -2.818) 2.984 3.121 ( -4.546 -2.625 0.162) 5.252 3.270 ( 2.979 1.720 0.256) 3.450 3.333 ( 5.728 3.307 -1.867) 6.872 3.389 ( -0.617 -0.356 -4.395) 4.453 3.590 ( 23.167 13.375 -4.800) 27.178 3.702 ( 11.230 6.484 2.534) 13.212 3.977 ( -1.577 -0.911 -7.362) 7.584 4.163 ( 5.687 3.284 -1.215) 6.679 4.292 ( 5.856 3.381 3.925) 7.819 4.316 ( 7.072 4.083 3.454) 8.866 4.419 ( 0.060 0.035 -2.150) 2.151 4.550 ( 5.051 2.916 4.758) 7.527 4.991 ( 8.616 4.975 1.700) 10.093 5.037 ( 14.786 8.537 7.715) 18.736 5.046 ( 11.124 6.422 5.170) 13.846 5.238 ( 21.337 12.319 -4.361) 25.021 5.538 ( 4.167 2.406 3.245) 5.804 5.690 ( 9.598 5.541 -0.775) 11.110 5.810 ( 18.053 10.423 -5.130) 21.468 6.118 ( 3.318 1.916 0.809) 3.916 6.347 ( -4.084 -2.358 -4.256) 6.352 6.379 ( -5.005 -2.890 -3.515) 6.765 7.086 ( 3.724 2.150 7.139) 8.334 7.087 ( 1.668 0.963 -4.819) 5.190 7.306 ( 12.016 6.937 -5.800) 15.038 7.433 ( 4.356 2.515 5.106) 7.168 7.861 ( 13.624 7.866 -1.365) 15.791 8.012 ( 11.902 6.872 3.419) 14.163 8.196 ( 6.116 3.531 3.703) 7.974 8.333 ( 2.132 1.231 -1.017) 2.664 8.789 ( -5.781 -3.338 5.315) 8.533 8.991 ( 9.277 5.356 9.315) 14.196 9.069 ( 0.692 0.399 -19.850) 19.866 9.369 ( -3.035 -1.752 -13.726) 14.166 9.394 ( 14.783 8.535 1.651) 17.149 9.641 ( 1.591 0.918 11.589) 11.734 9.711 ( 7.040 4.065 2.230) 8.430 10.616 ( -11.635 -6.718 1.080) 13.478 10.636 ( -6.924 -3.997 -2.546) 8.390 11.358 ( -3.995 -2.307 1.711) 4.921 11.455 ( -10.146 -5.858 -0.042) 11.715 11.501 ( -4.970 -2.870 0.873) 5.805 11.569 ( -2.677 -1.546 -0.670) 3.163 12.262 ( 5.212 3.009 2.764) 6.622 12.492 ( 0.128 0.074 -0.618) 0.635 12.750 ( 7.953 4.592 -0.410) 9.193 14.135 ( -14.592 -8.424 -0.333) 16.852 14.295 ( -4.626 -2.671 0.260) 5.348 14.862 ( -16.582 -9.574 -1.613) 19.215 16.318 ( -0.920 -0.531 -0.726) 1.287 16.429 ( 1.295 0.747 0.412) 1.551 17.725 ( 11.815 6.821 -5.874) 14.854 18.289 ( -10.145 -5.857 4.203) 12.446 20.480 ( 0.556 0.321 0.592) 0.873 20.739 ( -0.357 -0.206 -0.504) 0.651 21.482 ( 22.774 13.148 -2.356) 26.402 22.490 ( -5.607 -3.237 -0.929) 6.540 22.933 ( -1.845 -1.065 2.668) 3.414 23.292 ( 4.558 2.632 1.874) 5.587 24.699 ( -6.514 -3.761 -0.054) 7.522 24.757 ( -5.123 -2.958 -0.218) 5.920 ======================= Grid point 226 (41/50) ======================= q-point: ( 0.40 0.00 -0.50) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 10.911 6.300 -0.481) 12.609 2.081 ( 5.435 3.138 3.480) 7.176 2.176 ( 0.736 0.425 1.051) 1.352 2.306 ( -3.547 -2.048 3.372) 5.306 2.521 ( 11.519 6.651 -6.659) 14.875 2.552 ( 7.978 4.606 0.051) 9.212 2.671 ( -0.078 -0.045 1.295) 1.298 2.750 ( -5.252 -3.032 3.692) 7.100 2.873 ( 1.317 0.760 -1.504) 2.139 2.976 ( -3.968 -2.291 -0.400) 4.600 2.983 ( -5.094 -2.941 0.713) 5.925 3.021 ( -5.225 -3.017 0.361) 6.044 3.172 ( -7.163 -4.136 0.371) 8.280 3.258 ( -4.758 -2.747 2.407) 5.999 3.666 ( 12.992 7.501 -1.414) 15.069 3.891 ( 6.992 4.037 -1.808) 8.274 3.946 ( -0.838 -0.484 -12.307) 12.345 4.021 ( 9.898 5.715 -1.439) 11.520 4.179 ( -0.835 -0.482 -0.512) 1.092 4.423 ( 3.628 2.095 0.311) 4.201 4.452 ( 0.318 0.184 3.141) 3.162 4.485 ( 5.666 3.271 2.885) 7.150 4.626 ( 6.013 3.472 4.730) 8.401 5.056 ( -1.591 -0.918 -1.302) 2.251 5.391 ( 13.980 8.071 3.111) 16.439 5.402 ( 15.561 8.984 5.797) 18.880 5.603 ( 2.372 1.370 4.547) 5.308 5.673 ( 14.199 8.198 -6.756) 17.733 5.864 ( 5.966 3.445 2.184) 7.227 6.155 ( -1.407 -0.812 4.268) 4.567 6.173 ( 11.794 6.809 -3.542) 14.072 6.240 ( -5.534 -3.195 -5.147) 8.206 6.299 ( -0.430 -0.248 -5.496) 5.518 7.076 ( -1.462 -0.844 -5.034) 5.310 7.130 ( 0.409 0.236 5.906) 5.925 7.534 ( 7.261 4.192 -2.860) 8.858 7.592 ( 8.408 4.854 4.226) 10.589 7.957 ( -4.913 -2.837 -3.213) 6.520 8.237 ( 6.900 3.984 1.194) 8.056 8.374 ( 10.196 5.887 9.562) 15.167 8.404 ( 3.887 2.244 0.872) 4.572 8.643 ( -5.687 -3.283 6.809) 9.459 9.065 ( -1.260 -0.728 -16.199) 16.264 9.111 ( -2.773 -1.601 -6.624) 7.357 9.441 ( 11.453 6.612 -0.740) 13.245 9.640 ( 7.942 4.585 3.228) 9.722 9.765 ( 7.968 4.600 4.663) 10.315 9.953 ( 11.233 6.485 1.267) 13.033 10.344 ( -10.016 -5.783 0.283) 11.569 10.444 ( -9.840 -5.681 -1.570) 11.470 11.184 ( -12.745 -7.358 -0.004) 14.716 11.293 ( -1.655 -0.955 0.948) 2.133 11.394 ( -3.792 -2.190 0.542) 4.413 11.513 ( -2.022 -1.167 0.352) 2.361 12.366 ( 3.728 2.152 3.568) 5.591 12.478 ( -1.229 -0.710 -2.245) 2.656 12.908 ( 5.398 3.116 -0.271) 6.239 13.846 ( -9.579 -5.530 -0.376) 11.067 14.201 ( -3.214 -1.855 0.169) 3.715 14.585 ( -7.807 -4.508 -0.724) 9.044 16.293 ( -0.926 -0.535 -0.619) 1.236 16.461 ( 1.210 0.699 0.414) 1.457 17.904 ( 4.732 2.732 -4.503) 7.080 18.123 ( -4.762 -2.749 3.608) 6.576 20.493 ( 0.473 0.273 0.412) 0.684 20.729 ( -0.391 -0.226 -0.353) 0.573 21.942 ( 15.891 9.174 -1.643) 18.422 22.350 ( -5.373 -3.102 -0.802) 6.255 22.889 ( -1.771 -1.023 1.198) 2.370 23.355 ( 1.230 0.710 1.656) 2.181 24.575 ( -3.638 -2.100 -0.937) 4.304 24.638 ( -4.906 -2.832 0.744) 5.713 ======================= Grid point 228 (42/50) ======================= q-point: (-0.50 0.00 -0.50) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 0.000 0.000 0.000) 0.000 2.153 ( -0.000 -0.000 0.000) 0.000 2.159 ( 0.000 0.000 -0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.598 ( 0.000 0.000 0.000) 0.000 2.607 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.893 ( 0.000 0.000 0.000) 0.000 2.893 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 2.977 ( -0.000 -0.000 -0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.196 ( 0.000 0.000 0.000) 0.000 3.855 ( -0.000 -0.000 -0.000) 0.000 3.916 ( 0.000 0.000 0.000) 0.000 3.974 ( 0.000 0.000 0.000) 0.000 4.136 ( 0.000 0.000 -0.000) 0.000 4.136 ( -0.000 -0.000 0.000) 0.000 4.426 ( 0.000 0.000 0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 4.541 ( -0.000 -0.000 -0.000) 0.000 4.729 ( 0.000 0.000 -0.000) 0.000 5.018 ( 0.000 0.000 0.000) 0.000 5.529 ( 0.000 0.000 0.000) 0.000 5.629 ( 0.000 0.000 0.000) 0.000 5.667 ( 0.000 0.000 0.000) 0.000 5.830 ( 0.000 0.000 0.000) 0.000 5.976 ( -0.000 -0.000 0.000) 0.000 6.031 ( 0.000 0.000 0.000) 0.000 6.214 ( 0.000 0.000 0.000) 0.000 6.279 ( 0.000 0.000 -0.000) 0.000 6.331 ( 0.000 0.000 0.000) 0.000 7.054 ( 0.000 0.000 0.000) 0.000 7.129 ( 0.000 0.000 0.000) 0.000 7.619 ( 0.000 0.000 -0.000) 0.000 7.778 ( 0.000 0.000 0.000) 0.000 7.797 ( -0.000 -0.000 -0.000) 0.000 8.312 ( 0.000 0.000 0.000) 0.000 8.479 ( 0.000 0.000 0.000) 0.000 8.517 ( 0.000 0.000 0.000) 0.000 8.559 ( 0.000 0.000 0.000) 0.000 9.038 ( 0.000 0.000 0.000) 0.000 9.046 ( 0.000 0.000 -0.000) 0.000 9.651 ( -0.000 -0.000 0.000) 0.000 9.745 ( 0.000 0.000 0.000) 0.000 9.911 ( 0.000 0.000 0.000) 0.000 9.996 ( 0.000 0.000 0.000) 0.000 10.271 ( 0.000 0.000 0.000) 0.000 10.316 ( 0.000 0.000 0.000) 0.000 10.984 ( 0.000 0.000 0.000) 0.000 11.277 ( 0.000 0.000 0.000) 0.000 11.347 ( 0.000 0.000 0.000) 0.000 11.488 ( 0.000 0.000 0.000) 0.000 12.422 ( 0.000 0.000 0.000) 0.000 12.450 ( -0.000 -0.000 -0.000) 0.000 12.975 ( 0.000 0.000 0.000) 0.000 13.731 ( 0.000 0.000 0.000) 0.000 14.162 ( 0.000 0.000 0.000) 0.000 14.496 ( 0.000 0.000 0.000) 0.000 16.282 ( 0.000 0.000 0.000) 0.000 16.476 ( 0.000 0.000 0.000) 0.000 17.961 ( 0.000 0.000 -0.000) 0.000 18.064 ( 0.000 0.000 0.000) 0.000 20.499 ( 0.000 0.000 0.000) 0.000 20.724 ( 0.000 0.000 0.000) 0.000 22.140 ( 0.000 0.000 0.000) 0.000 22.284 ( 0.000 0.000 0.000) 0.000 22.863 ( 0.000 0.000 0.000) 0.000 23.366 ( 0.000 0.000 0.000) 0.000 24.545 ( 0.000 0.000 0.000) 0.000 24.564 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 242 (43/50) ======================= q-point: ( 0.10 0.10 -0.50) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 6.825 11.822 0.000) 13.651 1.411 ( 11.373 19.699 -0.000) 22.746 1.639 ( 7.268 12.589 0.000) 14.536 1.674 ( 4.225 7.317 -0.000) 8.449 2.185 ( 6.801 11.779 0.000) 13.602 2.563 ( 12.117 20.987 0.000) 24.234 2.584 ( 3.168 5.488 -0.000) 6.337 2.679 ( 0.106 0.184 0.000) 0.213 2.759 ( 12.061 20.890 0.000) 24.122 3.015 ( 0.838 1.451 -0.000) 1.676 3.027 ( 2.602 4.508 0.000) 5.205 3.124 ( -0.467 -0.809 0.000) 0.935 3.141 ( -2.260 -3.914 -0.000) 4.520 3.169 ( 0.169 0.293 0.000) 0.338 3.317 ( -0.853 -1.477 0.000) 1.705 3.419 ( 5.309 9.196 0.000) 10.619 3.464 ( -0.404 -0.700 0.000) 0.808 3.822 ( 6.725 11.648 0.000) 13.450 3.976 ( 4.836 8.377 0.000) 9.673 4.164 ( 7.410 12.835 0.000) 14.821 4.181 ( -1.497 -2.593 0.000) 2.995 4.224 ( 7.537 13.054 0.000) 15.074 4.535 ( 5.516 9.553 0.000) 11.031 4.578 ( 2.206 3.822 0.000) 4.413 4.728 ( 0.937 1.624 0.000) 1.875 4.820 ( 4.542 7.868 -0.000) 9.085 4.825 ( 2.406 4.167 0.000) 4.812 5.155 ( 10.136 17.555 0.000) 20.271 5.287 ( 4.217 7.303 0.000) 8.433 5.528 ( 7.391 12.802 0.000) 14.782 6.037 ( 4.058 7.029 0.000) 8.116 6.501 ( -0.775 -1.342 0.000) 1.550 6.597 ( -3.576 -6.194 0.000) 7.153 6.836 ( 7.701 13.338 -0.000) 15.402 6.899 ( 3.682 6.377 0.000) 7.364 6.947 ( 3.272 5.667 0.000) 6.544 7.343 ( 5.149 8.918 0.000) 10.298 7.500 ( 1.639 2.839 0.000) 3.278 7.623 ( 5.595 9.691 0.000) 11.190 7.856 ( 8.725 15.113 0.000) 17.451 8.254 ( 8.362 14.484 0.000) 16.725 8.470 ( 14.047 24.330 0.000) 28.094 8.948 ( -1.779 -3.080 0.000) 3.557 8.960 ( 1.501 2.600 -0.000) 3.002 9.250 ( -3.828 -6.630 0.000) 7.655 9.423 ( 0.257 0.445 0.000) 0.513 9.651 ( -0.949 -1.644 -0.000) 1.899 9.658 ( -0.928 -1.607 0.000) 1.855 10.824 ( -3.987 -6.906 0.000) 7.974 10.896 ( -4.200 -7.274 0.000) 8.400 11.505 ( -2.638 -4.569 0.000) 5.276 11.620 ( -2.364 -4.094 0.000) 4.727 11.650 ( -2.365 -4.096 0.000) 4.730 11.685 ( -2.366 -4.099 0.000) 4.733 12.108 ( 2.621 4.540 0.000) 5.242 12.465 ( 0.704 1.219 -0.000) 1.408 12.514 ( 4.296 7.441 0.000) 8.593 14.415 ( -2.302 -3.987 0.000) 4.603 14.526 ( -4.290 -7.431 0.000) 8.580 15.527 ( -17.536 -30.374 0.000) 35.073 16.317 ( 0.631 1.094 0.000) 1.263 16.412 ( -0.858 -1.486 0.000) 1.716 17.158 ( 16.919 29.305 0.000) 33.838 18.766 ( -14.379 -24.905 0.000) 28.758 20.495 ( 0.653 1.132 0.000) 1.307 20.630 ( 0.244 0.423 0.000) 0.489 20.927 ( 10.123 17.533 0.000) 20.245 22.571 ( 0.539 0.933 0.000) 1.078 22.750 ( 12.495 21.643 0.000) 24.991 23.220 ( -2.246 -3.891 0.000) 4.493 24.850 ( -1.643 -2.846 0.000) 3.287 24.920 ( -3.714 -6.432 0.000) 7.427 ======================= Grid point 244 (44/50) ======================= q-point: ( 0.20 0.10 -0.50) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 3.539 16.487 4.504) 17.454 1.833 ( 6.262 9.185 8.564) 14.032 1.871 ( 16.377 14.861 -0.740) 22.127 1.999 ( 17.187 8.902 -11.682) 22.608 2.321 ( 1.799 2.648 -1.537) 3.551 2.496 ( -4.664 -0.748 3.541) 5.903 2.731 ( 0.133 6.679 -0.821) 6.731 2.860 ( 0.266 -3.797 0.310) 3.819 2.962 ( -0.194 -1.495 0.927) 1.770 3.050 ( -1.072 -3.381 -1.411) 3.817 3.097 ( -1.054 0.335 -1.048) 1.524 3.155 ( -2.293 -0.018 1.529) 2.756 3.209 ( 7.699 9.155 -2.759) 12.276 3.304 ( 2.332 2.671 0.397) 3.568 3.371 ( 12.400 12.170 -0.808) 17.393 3.440 ( 4.765 7.850 -1.806) 9.359 3.658 ( 7.013 12.997 0.520) 14.778 3.981 ( 3.651 4.564 -2.105) 6.212 4.120 ( 0.193 1.322 -1.012) 1.676 4.294 ( 9.067 14.497 0.923) 17.124 4.348 ( -1.777 10.950 2.656) 11.407 4.468 ( 8.173 6.941 1.862) 10.883 4.509 ( -5.101 6.095 -2.730) 8.403 4.767 ( 13.244 -5.026 0.869) 14.192 4.839 ( 8.626 0.877 6.882) 11.070 5.001 ( 8.801 14.629 1.479) 17.136 5.074 ( 13.033 13.187 -1.010) 18.568 5.450 ( 7.168 7.085 -0.342) 10.084 5.556 ( 16.312 12.604 -1.487) 20.667 5.774 ( 4.494 14.863 -0.171) 15.529 6.155 ( 1.531 5.651 0.459) 5.873 6.433 ( -5.225 0.390 -1.403) 5.424 6.525 ( -6.721 8.791 -3.277) 11.541 7.006 ( 7.114 2.090 4.641) 8.747 7.031 ( 2.824 0.863 0.057) 2.954 7.176 ( 13.706 9.109 -6.138) 17.564 7.365 ( 0.532 -3.338 2.408) 4.150 7.743 ( 10.570 12.687 -0.006) 16.513 7.843 ( 11.179 4.829 1.587) 12.280 8.091 ( 4.741 2.428 -0.008) 5.327 8.404 ( 3.861 12.180 0.145) 12.778 8.788 ( 6.206 1.197 -0.690) 6.358 8.869 ( -1.265 -3.775 4.361) 5.906 9.122 ( -3.410 0.807 -5.330) 6.379 9.267 ( 13.362 14.950 0.237) 20.052 9.431 ( -2.012 2.821 -7.724) 8.465 9.624 ( -0.448 -1.797 7.711) 7.930 9.637 ( 2.977 -0.802 0.639) 3.149 10.689 ( -4.740 -5.642 -1.309) 7.484 10.707 ( -8.016 -9.223 0.568) 12.232 11.394 ( -4.383 -5.099 0.793) 6.770 11.509 ( -4.704 -6.281 0.364) 7.856 11.570 ( -3.481 -3.323 1.593) 5.070 11.585 ( -3.565 -3.736 -1.989) 5.534 12.211 ( 4.166 3.971 1.294) 5.899 12.484 ( 0.493 0.046 -0.089) 0.503 12.684 ( 6.307 7.332 -0.237) 9.674 14.281 ( -11.078 -8.641 -0.768) 14.071 14.328 ( -3.859 -6.165 0.853) 7.323 14.985 ( -14.922 -20.004 -1.092) 24.981 16.332 ( -0.478 0.677 -0.565) 1.003 16.392 ( 1.187 -2.042 0.399) 2.395 17.641 ( 11.491 16.351 -3.226) 20.244 18.390 ( -9.853 -10.449 2.215) 14.532 20.497 ( -1.439 1.862 0.718) 2.460 20.651 ( 4.481 -5.361 -0.840) 7.038 21.366 ( 14.841 24.314 -1.061) 28.505 22.553 ( -3.140 -0.890 -0.453) 3.295 22.922 ( -0.319 -2.781 1.808) 3.333 23.239 ( 4.045 3.334 0.759) 5.296 24.760 ( -5.176 -4.650 0.498) 6.976 24.786 ( -3.536 -5.894 -0.633) 6.902 ======================= Grid point 246 (45/50) ======================= q-point: ( 0.30 0.10 -0.50) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 6.997 10.134 0.820) 12.342 2.023 ( 5.891 5.872 4.034) 9.245 2.167 ( 3.610 4.954 0.244) 6.135 2.341 ( 12.520 5.710 -6.768) 15.335 2.382 ( -0.001 4.579 3.358) 5.678 2.501 ( 5.994 8.535 -0.990) 10.476 2.728 ( -5.152 2.645 1.814) 6.068 2.770 ( -2.260 -5.187 2.525) 6.196 2.907 ( -2.898 -0.136 -0.835) 3.019 2.997 ( -2.972 -6.204 0.589) 6.905 3.021 ( -3.613 -2.974 -0.343) 4.692 3.090 ( -4.214 -1.089 0.003) 4.352 3.218 ( -3.048 -5.441 3.328) 7.069 3.328 ( -5.564 -1.557 -0.058) 5.779 3.500 ( 10.831 4.748 -4.323) 12.591 3.866 ( 4.575 10.860 -4.612) 12.654 3.906 ( 8.922 10.467 -4.327) 14.418 4.020 ( 1.238 9.722 -3.881) 10.541 4.239 ( 8.901 -1.300 3.625) 9.698 4.287 ( -6.665 5.256 -0.401) 8.498 4.478 ( 3.447 6.289 1.561) 7.339 4.618 ( -2.165 6.443 2.564) 7.265 4.647 ( 0.715 21.501 1.855) 21.593 4.944 ( 8.627 -6.412 -0.661) 10.769 5.097 ( 19.895 2.724 3.418) 20.369 5.301 ( 12.538 13.769 6.169) 19.617 5.456 ( 13.875 6.544 0.643) 15.355 5.656 ( 5.422 13.557 -2.997) 14.906 5.863 ( 3.404 8.441 2.885) 9.548 6.013 ( 11.257 9.085 -5.165) 15.361 6.221 ( 3.141 1.397 -0.022) 3.438 6.336 ( -8.749 1.285 -2.152) 9.101 6.512 ( -11.555 20.815 -4.422) 24.214 7.050 ( 0.956 -2.390 -0.446) 2.613 7.138 ( 3.757 2.659 5.123) 6.887 7.369 ( 7.533 -2.594 -2.395) 8.319 7.496 ( 10.889 5.264 0.959) 12.132 7.951 ( 1.873 -1.816 -3.585) 4.434 8.020 ( 10.491 -7.334 3.864) 13.370 8.175 ( 6.365 2.805 0.880) 7.011 8.554 ( 0.144 10.712 7.628) 13.151 8.778 ( -3.821 5.924 4.626) 8.432 9.032 ( 6.684 1.832 -15.499) 16.978 9.105 ( 3.943 1.865 1.508) 4.616 9.384 ( -1.719 3.653 -10.987) 11.705 9.574 ( 6.557 7.364 5.448) 11.265 9.648 ( 5.656 0.328 3.884) 6.869 9.801 ( 13.007 4.945 3.098) 14.256 10.450 ( -10.264 -9.602 0.618) 14.068 10.529 ( -7.186 -6.888 -1.646) 10.089 11.223 ( -6.856 -12.395 0.025) 14.165 11.371 ( -5.098 -1.224 1.203) 5.379 11.450 ( -5.310 -2.664 0.619) 5.973 11.517 ( -1.281 -3.456 -0.349) 3.702 12.318 ( 4.189 2.511 2.435) 5.458 12.478 ( -0.333 -1.521 -1.165) 1.944 12.857 ( 5.581 5.929 -0.242) 8.146 13.984 ( -12.511 -6.072 -0.607) 13.920 14.225 ( -2.271 -4.542 0.669) 5.121 14.622 ( -8.035 -13.717 -0.965) 15.926 16.314 ( -1.483 0.147 -0.985) 1.786 16.411 ( 2.875 -2.262 0.809) 3.747 17.894 ( 4.115 9.385 -4.176) 11.066 18.190 ( -5.908 -3.613 3.238) 7.645 20.494 ( -0.374 0.831 0.727) 1.166 20.668 ( 3.514 -5.100 -0.812) 6.246 21.854 ( 13.322 22.128 -1.494) 25.872 22.448 ( -7.169 -0.666 -0.958) 7.263 22.868 ( 0.308 -5.104 1.775) 5.413 23.312 ( 2.508 -1.136 1.333) 3.059 24.617 ( -4.941 -4.430 -0.851) 6.691 24.668 ( -3.637 -5.821 0.664) 6.896 ======================= Grid point 248 (46/50) ======================= q-point: ( 0.40 0.10 -0.50) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( 5.356 2.315 -0.379) 5.847 2.131 ( 2.531 2.194 1.325) 3.603 2.185 ( -1.840 0.488 0.703) 2.029 2.370 ( -6.213 8.194 1.307) 10.366 2.580 ( 6.225 2.373 -2.313) 7.052 2.652 ( -2.508 3.740 0.015) 4.503 2.701 ( 2.332 1.892 0.079) 3.004 2.747 ( 3.191 2.985 0.946) 4.471 2.864 ( -2.731 -6.125 1.308) 6.832 2.914 ( -1.451 -2.451 -1.082) 3.047 2.937 ( 1.670 1.319 0.515) 2.190 2.997 ( -3.876 0.784 0.894) 4.054 3.091 ( -7.785 -3.563 -0.982) 8.617 3.226 ( -2.591 -0.393 1.409) 2.975 3.688 ( 10.542 -6.417 2.528) 12.598 3.890 ( -0.828 -3.689 -7.820) 8.686 4.026 ( -1.283 8.170 -0.360) 8.278 4.180 ( 1.387 9.223 -4.463) 10.340 4.267 ( -5.790 7.521 -1.414) 9.596 4.407 ( 7.824 2.780 4.413) 9.404 4.556 ( -7.843 4.889 0.036) 9.242 4.643 ( 2.962 9.566 4.328) 10.910 4.789 ( -5.456 10.934 0.110) 12.220 4.965 ( 2.459 -2.695 -1.498) 3.944 5.443 ( 14.219 1.758 1.841) 14.445 5.582 ( 0.370 -1.590 0.095) 1.635 5.642 ( 6.965 12.181 6.389) 15.418 5.879 ( 2.908 10.306 -4.452) 11.597 5.942 ( 2.938 3.226 1.690) 4.679 6.124 ( -10.238 -3.818 -1.969) 11.103 6.254 ( 4.928 2.481 0.498) 5.540 6.288 ( 2.331 0.258 -3.930) 4.577 6.530 ( -14.740 27.285 -1.127) 31.032 7.033 ( 0.152 -2.082 -0.342) 2.115 7.180 ( -1.746 4.009 2.263) 4.924 7.500 ( 9.820 -5.778 0.336) 11.399 7.679 ( 6.936 1.512 0.901) 7.156 7.843 ( -4.408 -7.421 -2.754) 9.060 8.088 ( 10.683 -15.907 1.326) 19.208 8.286 ( 2.945 0.600 -0.488) 3.045 8.615 ( -1.976 5.842 9.061) 10.961 8.876 ( -2.194 18.500 1.653) 18.703 9.028 ( 0.092 -1.833 -3.998) 4.399 9.102 ( -8.190 2.582 -10.291) 13.403 9.536 ( 9.593 1.226 1.793) 9.836 9.732 ( 1.366 0.366 -0.998) 1.731 9.802 ( 14.011 4.417 3.054) 15.005 10.049 ( 0.856 2.495 1.186) 2.892 10.244 ( 0.786 -4.774 0.283) 4.846 10.318 ( -6.431 -6.138 -1.136) 8.962 10.950 ( -5.423 -14.790 -0.134) 15.753 11.313 ( -2.395 1.655 0.524) 2.958 11.362 ( -2.264 -1.014 0.178) 2.488 11.472 ( -0.001 -2.766 0.165) 2.771 12.397 ( 2.953 0.935 3.025) 4.330 12.448 ( -0.907 -2.179 -2.508) 3.444 12.974 ( 1.999 3.402 -0.113) 3.947 13.780 ( -6.147 -0.862 -0.300) 6.214 14.168 ( -0.734 -1.508 0.344) 1.712 14.435 ( 0.203 -10.074 -0.397) 10.084 16.296 ( -0.955 0.627 -0.405) 1.213 16.433 ( 2.540 -3.174 0.335) 4.079 17.999 ( -0.394 6.219 -2.806) 6.834 18.099 ( -3.106 0.357 2.447) 3.970 20.498 ( 0.076 0.171 0.302) 0.355 20.673 ( 2.670 -4.495 -0.329) 5.238 22.199 ( 2.922 15.400 -0.736) 15.692 22.341 ( -5.011 2.189 -0.459) 5.487 22.834 ( 1.060 -4.120 0.741) 4.318 23.317 ( 2.239 -4.758 0.640) 5.298 24.532 ( -0.447 -2.279 -1.592) 2.816 24.562 ( -2.015 -4.461 1.501) 5.120 ======================= Grid point 264 (47/50) ======================= q-point: ( 0.20 0.20 -0.50) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 4.640 8.037 0.000) 9.280 2.003 ( 4.350 7.534 0.000) 8.699 2.154 ( 5.312 9.201 0.000) 10.625 2.244 ( 7.183 12.441 0.000) 14.365 2.394 ( 5.448 9.437 0.000) 10.897 2.504 ( 1.179 2.041 0.000) 2.357 2.757 ( -2.655 -4.598 0.000) 5.310 2.846 ( 1.712 2.966 0.000) 3.425 2.926 ( -0.998 -1.728 -0.000) 1.995 2.971 ( -2.254 -3.905 0.000) 4.509 3.021 ( -2.793 -4.838 0.000) 5.586 3.132 ( -1.344 -2.327 0.000) 2.687 3.206 ( -4.454 -7.715 0.000) 8.909 3.398 ( 2.119 3.670 0.000) 4.238 3.407 ( -0.166 -0.287 -0.000) 0.332 3.883 ( 12.197 21.127 -0.000) 24.395 3.895 ( 6.016 10.419 0.000) 12.031 4.093 ( 0.595 1.031 0.000) 1.190 4.129 ( 3.481 6.029 -0.000) 6.962 4.398 ( -1.964 -3.402 0.000) 3.928 4.554 ( 3.075 5.326 0.000) 6.150 4.608 ( 6.924 11.993 0.000) 13.848 4.745 ( 4.346 7.528 0.000) 8.693 4.852 ( 12.762 22.104 0.000) 25.523 4.921 ( 3.284 5.688 0.000) 6.568 5.223 ( 4.438 7.687 0.000) 8.876 5.364 ( 10.114 17.517 0.000) 20.227 5.701 ( 8.524 14.764 0.000) 17.048 5.807 ( 6.595 11.422 0.000) 13.189 6.048 ( 6.952 12.041 0.000) 13.904 6.159 ( -1.054 -1.825 0.000) 2.108 6.445 ( -1.005 -1.740 0.000) 2.010 6.808 ( 8.374 14.504 0.000) 16.748 7.052 ( 1.366 2.366 -0.000) 2.732 7.064 ( 2.339 4.052 0.000) 4.678 7.307 ( -0.807 -1.398 -0.000) 1.614 7.365 ( 5.737 9.936 0.000) 11.473 7.881 ( -1.412 -2.446 -0.000) 2.824 7.918 ( 1.780 3.083 0.000) 3.560 8.123 ( 2.489 4.311 0.000) 4.978 8.600 ( 2.369 4.103 0.000) 4.738 8.841 ( 1.564 2.709 0.000) 3.128 8.957 ( 9.481 16.422 0.000) 18.962 9.073 ( -2.027 -3.511 -0.000) 4.054 9.462 ( 2.547 4.412 -0.000) 5.095 9.594 ( 0.276 0.477 -0.000) 0.551 9.621 ( 6.376 11.043 0.000) 12.752 9.629 ( 1.458 2.526 -0.000) 2.917 10.491 ( -6.925 -11.994 0.000) 13.849 10.556 ( -4.647 -8.049 0.000) 9.294 11.220 ( -7.393 -12.806 0.000) 14.787 11.409 ( -2.009 -3.480 0.000) 4.018 11.493 ( -2.912 -5.044 0.000) 5.825 11.503 ( -2.000 -3.464 0.000) 4.000 12.291 ( 2.241 3.882 0.000) 4.482 12.471 ( -0.745 -1.291 0.000) 1.491 12.838 ( 4.465 7.734 0.000) 8.930 14.102 ( -5.530 -9.578 0.000) 11.060 14.188 ( -3.792 -6.568 0.000) 7.584 14.620 ( -9.318 -16.140 0.000) 18.637 16.345 ( -0.001 -0.001 -0.000) 0.001 16.351 ( -0.726 -1.257 0.000) 1.451 17.913 ( 6.187 10.715 0.000) 12.373 18.227 ( -3.424 -5.930 0.000) 6.847 20.522 ( 0.048 0.083 -0.000) 0.096 20.579 ( -0.817 -1.415 0.000) 1.634 21.862 ( 14.193 24.584 0.000) 28.387 22.525 ( -1.261 -2.184 0.000) 2.521 22.823 ( -3.110 -5.387 0.000) 6.220 23.280 ( -0.058 -0.100 0.000) 0.116 24.650 ( -3.713 -6.431 0.000) 7.426 24.658 ( -3.733 -6.466 -0.000) 7.466 ======================= Grid point 266 (48/50) ======================= q-point: ( 0.30 0.20 -0.50) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( 3.374 3.206 0.049) 4.654 2.118 ( 2.478 3.760 1.067) 4.628 2.213 ( -0.563 0.465 0.251) 0.772 2.468 ( 8.454 6.869 -2.631) 11.206 2.542 ( -1.713 8.648 0.043) 8.816 2.657 ( 7.140 6.595 0.696) 9.744 2.725 ( 0.916 1.234 0.458) 1.604 2.814 ( -7.220 4.659 2.617) 8.983 2.860 ( -4.352 -6.133 0.920) 7.576 2.914 ( 0.084 -0.105 -2.391) 2.395 2.946 ( -3.449 -3.122 0.908) 4.739 3.066 ( -2.883 -2.210 2.280) 4.289 3.104 ( 2.603 -4.505 -0.598) 5.237 3.290 ( -8.115 -2.872 -2.745) 9.035 3.458 ( 6.264 -8.302 2.131) 10.616 3.940 ( -6.276 2.733 -4.612) 8.254 4.124 ( 10.418 -1.065 -2.652) 10.803 4.171 ( -2.619 11.480 -1.962) 11.937 4.311 ( 6.304 11.360 2.913) 13.314 4.455 ( 1.239 5.906 2.386) 6.489 4.583 ( 0.912 -1.894 0.961) 2.311 4.782 ( -4.686 14.280 0.402) 15.035 4.858 ( 3.594 2.543 -2.746) 5.189 5.144 ( 0.603 18.740 1.391) 18.801 5.182 ( 12.705 11.019 1.636) 16.897 5.494 ( 14.115 5.413 1.398) 15.182 5.638 ( 5.394 10.552 2.763) 12.168 5.928 ( 2.735 9.648 -4.272) 10.901 5.964 ( 1.950 3.785 5.216) 6.733 6.144 ( 3.122 1.241 -5.832) 6.731 6.260 ( 1.730 6.074 1.386) 6.466 6.327 ( -7.062 -1.894 -2.749) 7.811 6.984 ( -0.250 8.394 -5.026) 9.787 7.122 ( -9.525 22.868 3.744) 25.054 7.177 ( 8.335 -0.535 7.448) 11.191 7.303 ( 1.062 -0.842 -1.666) 2.148 7.559 ( 8.970 0.110 -2.640) 9.351 7.782 ( -1.027 -10.408 -1.695) 10.595 7.893 ( -0.066 -5.795 0.761) 5.845 8.236 ( 4.101 2.439 -0.179) 4.775 8.666 ( 2.721 3.243 9.380) 10.291 8.925 ( 1.145 1.294 -10.170) 10.315 9.017 ( 0.769 1.122 0.698) 1.529 9.265 ( 4.657 9.426 1.471) 10.616 9.524 ( -2.754 10.755 -6.309) 12.770 9.610 ( 4.767 1.701 4.374) 6.690 9.737 ( 3.926 5.907 -1.066) 7.172 9.894 ( 15.997 4.119 3.024) 16.793 10.264 ( -6.987 -8.141 0.235) 10.730 10.357 ( -7.375 -10.553 -0.763) 12.897 10.905 ( -9.562 -19.292 -0.150) 21.533 11.359 ( -1.687 -0.369 0.441) 1.782 11.397 ( -3.197 -2.464 0.374) 4.054 11.444 ( -0.735 -3.575 -0.284) 3.661 12.359 ( 2.399 1.648 1.154) 3.130 12.440 ( -0.791 -2.002 -0.849) 2.314 12.975 ( 3.178 5.588 -0.065) 6.429 13.911 ( -9.075 -1.076 -0.628) 9.161 14.113 ( 2.714 -6.348 0.932) 6.966 14.352 ( -5.084 -12.832 -0.505) 13.812 16.319 ( -1.294 0.296 -0.993) 1.658 16.359 ( 1.953 -2.539 0.961) 3.344 18.068 ( 1.494 7.540 -2.186) 7.991 18.148 ( -2.205 -0.895 1.952) 3.078 20.509 ( -1.104 0.566 0.651) 1.401 20.579 ( 2.568 -3.459 -0.708) 4.365 22.300 ( 8.367 21.738 -0.727) 23.304 22.465 ( -5.014 2.271 -0.471) 5.524 22.751 ( 1.504 -6.182 1.143) 6.464 23.234 ( -0.639 -6.814 0.222) 6.848 24.527 ( -3.022 -4.612 -2.226) 5.946 24.544 ( -2.126 -5.797 2.164) 6.543 ======================= Grid point 268 (49/50) ======================= q-point: ( 0.40 0.20 -0.50) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 0.910 -1.576 0.000) 1.820 2.166 ( -0.593 1.028 0.000) 1.187 2.200 ( -0.493 0.853 0.000) 0.985 2.575 ( -6.353 11.003 0.000) 12.705 2.624 ( -0.515 0.891 -0.000) 1.029 2.716 ( 0.674 -1.167 0.000) 1.347 2.738 ( 1.101 -1.908 0.000) 2.203 2.744 ( -2.214 3.835 0.000) 4.429 2.821 ( -2.128 3.686 0.000) 4.256 2.844 ( 1.694 -2.934 0.000) 3.388 3.001 ( -0.850 1.473 0.000) 1.701 3.010 ( -0.352 0.609 0.000) 0.703 3.070 ( -1.538 2.664 -0.000) 3.076 3.201 ( 2.026 -3.509 0.000) 4.052 3.466 ( 7.663 -13.272 0.000) 15.325 3.886 ( -2.967 5.138 -0.000) 5.933 4.193 ( -4.590 7.950 -0.000) 9.180 4.311 ( 2.144 -3.714 0.000) 4.288 4.392 ( -2.597 4.498 -0.000) 5.194 4.410 ( -1.981 3.432 0.000) 3.963 4.611 ( 4.069 -7.047 0.000) 8.137 4.821 ( -9.146 15.842 0.000) 18.292 4.902 ( -3.917 6.785 0.000) 7.834 5.238 ( -11.032 19.108 0.000) 22.064 5.484 ( 1.102 -1.908 0.000) 2.203 5.499 ( 1.587 -2.749 0.000) 3.174 5.860 ( -2.922 5.060 -0.000) 5.843 5.958 ( -0.031 0.054 0.000) 0.063 5.991 ( 0.548 -0.949 0.000) 1.096 6.156 ( -5.838 10.111 0.000) 11.675 6.199 ( 3.479 -6.026 0.000) 6.958 6.357 ( -3.313 5.738 0.000) 6.626 7.010 ( 0.064 -0.111 0.000) 0.129 7.156 ( -17.719 30.691 0.000) 35.438 7.276 ( -2.989 5.177 -0.000) 5.978 7.310 ( 7.355 -12.740 0.000) 14.711 7.641 ( 2.178 -3.773 -0.000) 4.357 7.685 ( 4.987 -8.638 0.000) 9.974 7.870 ( 2.302 -3.987 0.000) 4.604 8.280 ( 0.468 -0.811 0.000) 0.936 8.728 ( -2.386 4.132 0.000) 4.771 8.895 ( 4.092 -7.087 0.000) 8.184 9.085 ( -1.691 2.930 0.000) 3.383 9.308 ( -3.142 5.442 0.000) 6.284 9.543 ( -4.792 8.301 0.000) 9.585 9.705 ( 0.726 -1.258 0.000) 1.453 9.914 ( -0.703 1.217 0.000) 1.406 10.046 ( -0.407 0.704 0.000) 0.813 10.152 ( 2.753 -4.768 0.000) 5.506 10.218 ( 2.425 -4.200 0.000) 4.849 10.644 ( 8.122 -14.068 0.000) 16.244 11.345 ( -0.806 1.396 0.000) 1.612 11.352 ( 0.058 -0.100 0.000) 0.116 11.417 ( 1.383 -2.396 0.000) 2.767 12.402 ( 0.659 -1.142 -0.000) 1.318 12.409 ( 0.309 -0.536 0.000) 0.619 13.035 ( -1.408 2.438 0.000) 2.816 13.819 ( -2.785 4.824 0.000) 5.570 14.131 ( 1.566 -2.712 0.000) 3.132 14.217 ( 6.080 -10.532 0.000) 12.161 16.310 ( -0.391 0.676 0.000) 0.781 16.363 ( 1.812 -3.139 0.000) 3.625 18.120 ( -2.941 5.093 0.000) 5.881 18.123 ( -0.918 1.590 -0.000) 1.836 20.502 ( -0.244 0.422 0.000) 0.487 20.584 ( 2.229 -3.861 0.000) 4.459 22.424 ( -3.526 6.107 0.000) 7.051 22.509 ( -8.215 14.229 0.000) 16.430 22.734 ( 3.332 -5.771 0.000) 6.663 23.176 ( 5.052 -8.751 0.000) 10.104 24.477 ( 1.835 -3.178 -0.000) 3.669 24.491 ( 1.176 -2.037 0.000) 2.352 ======================= Grid point 288 (50/50) ======================= q-point: ( 0.30 0.30 -0.50) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( 0.098 0.169 0.000) 0.196 2.176 ( 1.198 2.076 0.000) 2.397 2.209 ( -0.436 -0.755 0.000) 0.872 2.604 ( 3.825 6.625 0.000) 7.650 2.686 ( 2.117 3.666 0.000) 4.233 2.716 ( -1.312 -2.273 0.000) 2.625 2.764 ( 1.828 3.167 0.000) 3.656 2.778 ( 0.223 0.387 0.000) 0.447 2.809 ( -1.667 -2.888 0.000) 3.334 2.912 ( -1.881 -3.259 0.000) 3.763 2.998 ( 2.885 4.997 0.000) 5.770 3.015 ( 1.279 2.215 0.000) 2.558 3.075 ( 0.076 0.131 0.000) 0.152 3.192 ( -4.624 -8.010 -0.000) 9.249 3.269 ( -3.697 -6.403 0.000) 7.394 4.070 ( 2.085 3.611 -0.000) 4.169 4.094 ( 3.740 6.479 0.000) 7.481 4.353 ( -6.410 -11.102 0.000) 12.820 4.395 ( 4.300 7.449 0.000) 8.601 4.480 ( 0.550 0.952 0.000) 1.099 4.508 ( -0.240 -0.415 -0.000) 0.479 4.983 ( 3.485 6.036 0.000) 6.970 5.106 ( 6.201 10.741 -0.000) 12.402 5.266 ( 4.796 8.307 0.000) 9.592 5.468 ( -1.553 -2.690 0.000) 3.106 5.637 ( 5.885 10.192 0.000) 11.769 5.743 ( 3.201 5.545 0.000) 6.402 5.985 ( -1.601 -2.772 0.000) 3.201 6.061 ( 0.815 1.412 0.000) 1.631 6.071 ( -2.700 -4.677 0.000) 5.400 6.300 ( 1.452 2.516 0.000) 2.905 6.441 ( 3.640 6.305 0.000) 7.280 7.038 ( 0.072 0.125 0.000) 0.144 7.103 ( -1.816 -3.145 0.000) 3.632 7.351 ( 3.045 5.274 0.000) 6.090 7.502 ( -1.967 -3.406 0.000) 3.933 7.550 ( 4.017 6.958 -0.000) 8.034 7.622 ( -2.593 -4.492 0.000) 5.187 7.875 ( 3.150 5.455 0.000) 6.299 8.268 ( 0.476 0.824 0.000) 0.951 8.721 ( 1.778 3.080 -0.000) 3.556 8.823 ( -4.013 -6.950 0.000) 8.025 9.129 ( 3.761 6.515 0.000) 7.523 9.285 ( -2.621 -4.540 0.000) 5.243 9.680 ( 1.608 2.784 0.000) 3.215 9.771 ( 5.442 9.426 0.000) 10.884 9.887 ( 4.171 7.224 0.000) 8.342 10.021 ( 7.606 13.174 0.000) 15.212 10.108 ( -7.536 -13.052 0.000) 15.071 10.168 ( -1.117 -1.934 0.000) 2.234 10.488 ( -12.049 -20.870 0.000) 24.098 11.350 ( -0.304 -0.526 0.000) 0.607 11.365 ( -0.240 -0.417 0.000) 0.481 11.388 ( -1.020 -1.767 0.000) 2.041 12.385 ( 0.590 1.022 0.000) 1.181 12.407 ( -0.697 -1.207 0.000) 1.394 13.061 ( 1.476 2.556 0.000) 2.951 13.931 ( 1.006 1.743 0.000) 2.013 14.018 ( -0.638 -1.104 0.000) 1.275 14.130 ( -5.170 -8.955 0.000) 10.340 16.323 ( -0.152 -0.263 -0.000) 0.304 16.323 ( -0.325 -0.564 0.000) 0.651 18.142 ( 0.013 0.023 0.000) 0.026 18.175 ( 1.651 2.860 -0.000) 3.302 20.515 ( 0.058 0.100 -0.000) 0.116 20.535 ( -0.570 -0.988 0.000) 1.140 22.523 ( 1.829 3.168 0.000) 3.658 22.641 ( -2.505 -4.340 -0.000) 5.011 22.691 ( 9.394 16.270 0.000) 18.787 23.049 ( -6.367 -11.028 0.000) 12.734 24.443 ( -1.535 -2.660 0.000) 3.071 24.470 ( -1.115 -1.932 0.000) 2.231 =================== 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 3/28800 10.0 831.215 831.215 694.456 0.000 -0.000 -0.000 3/28800 20.0 145.846 145.846 115.635 0.000 -0.000 -0.000 3/28800 30.0 50.992 50.992 38.656 0.000 -0.000 -0.000 3/28800 40.0 26.793 26.793 19.554 0.000 -0.000 -0.000 3/28800 50.0 17.475 17.475 12.302 0.000 -0.000 -0.000 3/28800 60.0 12.869 12.869 8.774 0.000 -0.000 -0.000 3/28800 70.0 10.204 10.204 6.770 0.000 -0.000 -0.000 3/28800 80.0 8.488 8.488 5.506 0.000 -0.000 -0.000 3/28800 90.0 7.295 7.295 4.646 0.000 -0.000 -0.000 3/28800 100.0 6.417 6.417 4.027 0.000 -0.000 -0.000 3/28800 110.0 5.743 5.743 3.560 0.000 -0.000 -0.000 3/28800 120.0 5.207 5.207 3.195 0.000 -0.000 -0.000 3/28800 130.0 4.770 4.770 2.902 0.000 -0.000 -0.000 3/28800 140.0 4.406 4.406 2.660 0.000 -0.000 -0.000 3/28800 150.0 4.097 4.097 2.458 0.000 -0.000 -0.000 3/28800 160.0 3.832 3.832 2.286 0.000 -0.000 -0.000 3/28800 170.0 3.601 3.601 2.137 0.000 -0.000 -0.000 3/28800 180.0 3.398 3.398 2.008 0.000 -0.000 -0.000 3/28800 190.0 3.218 3.218 1.893 0.000 -0.000 -0.000 3/28800 200.0 3.058 3.058 1.792 0.000 -0.000 -0.000 3/28800 210.0 2.913 2.913 1.701 0.000 -0.000 -0.000 3/28800 220.0 2.782 2.782 1.619 0.000 -0.000 -0.000 3/28800 230.0 2.663 2.663 1.545 0.000 -0.000 -0.000 3/28800 240.0 2.554 2.554 1.478 0.000 -0.000 -0.000 3/28800 250.0 2.454 2.454 1.416 0.000 -0.000 -0.000 3/28800 260.0 2.362 2.362 1.359 0.000 -0.000 -0.000 3/28800 270.0 2.277 2.277 1.307 0.000 -0.000 -0.000 3/28800 280.0 2.198 2.198 1.259 0.000 -0.000 -0.000 3/28800 290.0 2.124 2.124 1.214 0.000 -0.000 -0.000 3/28800 300.0 2.055 2.055 1.173 0.000 -0.000 -0.000 3/28800 310.0 1.991 1.991 1.134 0.000 -0.000 -0.000 3/28800 320.0 1.930 1.930 1.098 0.000 -0.000 -0.000 3/28800 330.0 1.874 1.874 1.064 0.000 -0.000 -0.000 3/28800 340.0 1.820 1.820 1.032 0.000 -0.000 -0.000 3/28800 350.0 1.770 1.770 1.002 0.000 -0.000 -0.000 3/28800 360.0 1.722 1.722 0.973 0.000 -0.000 -0.000 3/28800 370.0 1.677 1.677 0.947 0.000 -0.000 -0.000 3/28800 380.0 1.634 1.634 0.921 0.000 -0.000 -0.000 3/28800 390.0 1.593 1.593 0.897 0.000 -0.000 -0.000 3/28800 400.0 1.555 1.555 0.875 0.000 -0.000 -0.000 3/28800 410.0 1.518 1.518 0.853 0.000 -0.000 -0.000 3/28800 420.0 1.483 1.483 0.832 0.000 -0.000 -0.000 3/28800 430.0 1.449 1.449 0.813 0.000 -0.000 -0.000 3/28800 440.0 1.417 1.417 0.794 0.000 -0.000 -0.000 3/28800 450.0 1.387 1.387 0.776 0.000 -0.000 -0.000 3/28800 460.0 1.357 1.357 0.759 0.000 -0.000 -0.000 3/28800 470.0 1.329 1.329 0.743 0.000 -0.000 -0.000 3/28800 480.0 1.302 1.302 0.727 0.000 -0.000 -0.000 3/28800 490.0 1.276 1.276 0.712 0.000 -0.000 -0.000 3/28800 500.0 1.251 1.251 0.698 0.000 -0.000 -0.000 3/28800 510.0 1.227 1.227 0.684 0.000 -0.000 -0.000 3/28800 520.0 1.204 1.204 0.671 0.000 -0.000 -0.000 3/28800 530.0 1.182 1.182 0.658 0.000 -0.000 -0.000 3/28800 540.0 1.161 1.161 0.646 0.000 -0.000 -0.000 3/28800 550.0 1.140 1.140 0.634 0.000 -0.000 -0.000 3/28800 560.0 1.120 1.120 0.623 0.000 -0.000 -0.000 3/28800 570.0 1.101 1.101 0.612 0.000 -0.000 -0.000 3/28800 580.0 1.082 1.082 0.601 0.000 -0.000 -0.000 3/28800 590.0 1.064 1.064 0.591 0.000 -0.000 -0.000 3/28800 600.0 1.047 1.047 0.581 0.000 -0.000 -0.000 3/28800 610.0 1.030 1.030 0.571 0.000 -0.000 -0.000 3/28800 620.0 1.014 1.014 0.562 0.000 -0.000 -0.000 3/28800 630.0 0.998 0.998 0.553 0.000 -0.000 -0.000 3/28800 640.0 0.982 0.982 0.545 0.000 -0.000 -0.000 3/28800 650.0 0.968 0.968 0.536 0.000 -0.000 -0.000 3/28800 660.0 0.953 0.953 0.528 0.000 -0.000 -0.000 3/28800 670.0 0.939 0.939 0.520 0.000 -0.000 -0.000 3/28800 680.0 0.926 0.926 0.512 0.000 -0.000 -0.000 3/28800 690.0 0.912 0.912 0.505 0.000 -0.000 -0.000 3/28800 700.0 0.900 0.900 0.498 0.000 -0.000 -0.000 3/28800 710.0 0.887 0.887 0.491 0.000 -0.000 -0.000 3/28800 720.0 0.875 0.875 0.484 0.000 -0.000 -0.000 3/28800 730.0 0.863 0.863 0.477 0.000 -0.000 -0.000 3/28800 740.0 0.852 0.852 0.471 0.000 -0.000 -0.000 3/28800 750.0 0.840 0.840 0.464 0.000 -0.000 -0.000 3/28800 760.0 0.830 0.830 0.458 0.000 -0.000 -0.000 3/28800 770.0 0.819 0.819 0.452 0.000 -0.000 -0.000 3/28800 780.0 0.809 0.809 0.447 0.000 -0.000 -0.000 3/28800 790.0 0.798 0.798 0.441 0.000 -0.000 -0.000 3/28800 800.0 0.789 0.789 0.435 0.000 -0.000 -0.000 3/28800 810.0 0.779 0.779 0.430 0.000 -0.000 -0.000 3/28800 820.0 0.770 0.770 0.425 0.000 -0.000 -0.000 3/28800 830.0 0.760 0.760 0.420 0.000 -0.000 -0.000 3/28800 840.0 0.751 0.751 0.415 0.000 -0.000 -0.000 3/28800 850.0 0.743 0.743 0.410 0.000 -0.000 -0.000 3/28800 860.0 0.734 0.734 0.405 0.000 -0.000 -0.000 3/28800 870.0 0.726 0.726 0.400 0.000 -0.000 -0.000 3/28800 880.0 0.718 0.718 0.396 0.000 -0.000 -0.000 3/28800 890.0 0.710 0.710 0.391 0.000 -0.000 -0.000 3/28800 900.0 0.702 0.702 0.387 0.000 -0.000 -0.000 3/28800 910.0 0.694 0.694 0.383 0.000 -0.000 -0.000 3/28800 920.0 0.687 0.687 0.378 0.000 -0.000 -0.000 3/28800 930.0 0.679 0.679 0.374 0.000 -0.000 -0.000 3/28800 940.0 0.672 0.672 0.370 0.000 -0.000 -0.000 3/28800 950.0 0.665 0.665 0.366 0.000 -0.000 -0.000 3/28800 960.0 0.658 0.658 0.363 0.000 -0.000 -0.000 3/28800 970.0 0.652 0.652 0.359 0.000 -0.000 -0.000 3/28800 980.0 0.645 0.645 0.355 0.000 -0.000 -0.000 3/28800 990.0 0.639 0.639 0.352 0.000 -0.000 -0.000 3/28800 1000.0 0.632 0.632 0.348 0.000 -0.000 -0.000 3/28800 Thermal conductivity related properties were written into "kappa-m10104.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:40:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|