----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:22:19]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3c (161) Number of symmetry operations in supercell: 72 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.949538580120260 1.702916893217615 4.931756979999994 b -2.949538580120253 1.702916893217615 4.931756979999994 c 0.000000000000002 -3.405833786435234 4.931756979999994 Atomic positions (fractional): *1 Tm 0.77723328020393 0.77723328020393 0.77723328020393 168.934 2 Tm 0.27723328020393 0.27723328020393 0.27723328020393 168.934 *3 Bi 0.99371787783036 0.99371787783036 0.99371787783036 208.980 4 Bi 0.49371787783036 0.49371787783036 0.49371787783036 208.980 *5 O 0.92490621746450 0.58587428453453 0.13985829996665 15.999 6 O 0.42490621746450 0.63985829996665 0.08587428453453 15.999 7 O 0.63985829996665 0.08587428453453 0.42490621746450 15.999 8 O 0.58587428453453 0.13985829996665 0.92490621746450 15.999 9 O 0.13985829996664 0.92490621746451 0.58587428453453 15.999 10 O 0.08587428453453 0.42490621746451 0.63985829996665 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.899077160240513 0.000000000000000 0.000000000000000 b -2.949538580120256 5.108750679652849 0.000000000000000 c 0.000000000000000 0.000000000000000 14.795270939999998 Atomic positions (fractional): *1 Tm 0.66666666666667 0.33333333333333 0.11056661353726 168.934 > 1 2 Tm 0.00000000000000 0.00000000000000 0.27723328020393 168.934 > 2 3 Tm 0.33333333333333 0.66666666666667 0.44389994687060 168.934 > 1 4 Tm 0.66666666666667 0.33333333333333 0.61056661353726 168.934 > 2 5 Tm 0.00000000000000 0.00000000000000 0.77723328020393 168.934 > 1 6 Tm 0.33333333333333 0.66666666666667 0.94389994687060 168.934 > 2 *7 Bi 0.66666666666667 0.33333333333333 0.32705121116369 208.980 > 3 8 Bi 0.33333333333333 0.66666666666667 0.16038454449702 208.980 > 4 9 Bi 0.33333333333333 0.66666666666667 0.66038454449702 208.980 > 3 10 Bi 0.00000000000000 0.00000000000000 0.49371787783036 208.980 > 4 11 Bi 0.00000000000000 0.00000000000000 0.99371787783036 208.980 > 3 12 Bi 0.66666666666667 0.33333333333333 0.82705121116369 208.980 > 4 *13 O 0.70802661680928 0.07702130068858 0.21687960065523 15.999 > 5 14 O 0.37469328347594 0.96433864945403 0.05021293398856 15.999 > 6 15 O 0.58964536597809 0.62530671652406 0.05021293398856 15.999 > 7 16 O 0.36899468387930 0.29197338319072 0.21687960065523 15.999 > 8 17 O 0.92297869931142 0.63100531612070 0.21687960065523 15.999 > 9 18 O 0.03566135054597 0.41035463402192 0.05021293398856 15.999 > 10 19 O 0.37469328347594 0.41035463402192 0.55021293398856 15.999 > 5 20 O 0.04135995014261 0.29767198278736 0.38354626732189 15.999 > 6 21 O 0.25631203264475 0.95864004985739 0.38354626732189 15.999 > 7 22 O 0.03566135054597 0.62530671652406 0.55021293398856 15.999 > 8 23 O 0.58964536597809 0.96433864945403 0.55021293398856 15.999 > 9 24 O 0.70232801721264 0.74368796735525 0.38354626732189 15.999 > 10 25 O 0.04135995014261 0.74368796735525 0.88354626732189 15.999 > 5 26 O 0.70802661680928 0.63100531612070 0.71687960065523 15.999 > 6 27 O 0.92297869931142 0.29197338319072 0.71687960065523 15.999 > 7 28 O 0.70232801721264 0.95864004985739 0.88354626732189 15.999 > 8 29 O 0.25631203264475 0.29767198278736 0.88354626732189 15.999 > 9 30 O 0.36899468387930 0.07702130068858 0.71687960065523 15.999 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.798154320481027 0.000000000000000 0.000000000000000 b -5.899077160240512 10.217501359305698 0.000000000000000 c 0.000000000000000 0.000000000000000 14.795270939999998 Atomic positions (fractional): *1 Tm 0.33333333333333 0.16666666666667 0.11056661353726 168.934 > 1 2 Tm 0.83333333333333 0.16666666666667 0.11056661353726 168.934 > 1 3 Tm 0.33333333333333 0.66666666666667 0.11056661353726 168.934 > 1 4 Tm 0.83333333333333 0.66666666666667 0.11056661353726 168.934 > 1 5 Tm 0.00000000000000 0.00000000000000 0.27723328020393 168.934 > 2 6 Tm 0.50000000000000 0.00000000000000 0.27723328020393 168.934 > 2 7 Tm 0.00000000000000 0.50000000000000 0.27723328020393 168.934 > 2 8 Tm 0.50000000000000 0.50000000000000 0.27723328020393 168.934 > 2 9 Tm 0.16666666666667 0.33333333333333 0.44389994687060 168.934 > 1 10 Tm 0.66666666666667 0.33333333333333 0.44389994687060 168.934 > 1 11 Tm 0.16666666666667 0.83333333333333 0.44389994687060 168.934 > 1 12 Tm 0.66666666666667 0.83333333333333 0.44389994687060 168.934 > 1 13 Tm 0.33333333333333 0.16666666666667 0.61056661353726 168.934 > 2 14 Tm 0.83333333333333 0.16666666666667 0.61056661353726 168.934 > 2 15 Tm 0.33333333333333 0.66666666666667 0.61056661353726 168.934 > 2 16 Tm 0.83333333333333 0.66666666666667 0.61056661353726 168.934 > 2 17 Tm 0.00000000000000 0.00000000000000 0.77723328020393 168.934 > 1 18 Tm 0.50000000000000 0.00000000000000 0.77723328020393 168.934 > 1 19 Tm 0.00000000000000 0.50000000000000 0.77723328020393 168.934 > 1 20 Tm 0.50000000000000 0.50000000000000 0.77723328020393 168.934 > 1 21 Tm 0.16666666666667 0.33333333333333 0.94389994687060 168.934 > 2 22 Tm 0.66666666666667 0.33333333333333 0.94389994687060 168.934 > 2 23 Tm 0.16666666666667 0.83333333333333 0.94389994687060 168.934 > 2 24 Tm 0.66666666666667 0.83333333333333 0.94389994687060 168.934 > 2 *25 Bi 0.33333333333333 0.16666666666667 0.32705121116369 208.980 > 3 26 Bi 0.83333333333333 0.16666666666667 0.32705121116369 208.980 > 3 27 Bi 0.33333333333333 0.66666666666667 0.32705121116369 208.980 > 3 28 Bi 0.83333333333333 0.66666666666667 0.32705121116369 208.980 > 3 29 Bi 0.16666666666667 0.33333333333333 0.16038454449702 208.980 > 4 30 Bi 0.66666666666667 0.33333333333333 0.16038454449702 208.980 > 4 31 Bi 0.16666666666667 0.83333333333333 0.16038454449702 208.980 > 4 32 Bi 0.66666666666667 0.83333333333333 0.16038454449702 208.980 > 4 33 Bi 0.16666666666667 0.33333333333333 0.66038454449702 208.980 > 3 34 Bi 0.66666666666667 0.33333333333333 0.66038454449702 208.980 > 3 35 Bi 0.16666666666667 0.83333333333333 0.66038454449702 208.980 > 3 36 Bi 0.66666666666667 0.83333333333333 0.66038454449702 208.980 > 3 37 Bi 0.00000000000000 0.00000000000000 0.49371787783036 208.980 > 4 38 Bi 0.50000000000000 0.00000000000000 0.49371787783036 208.980 > 4 39 Bi 0.00000000000000 0.50000000000000 0.49371787783036 208.980 > 4 40 Bi 0.50000000000000 0.50000000000000 0.49371787783036 208.980 > 4 41 Bi 0.00000000000000 0.00000000000000 0.99371787783036 208.980 > 3 42 Bi 0.50000000000000 0.00000000000000 0.99371787783036 208.980 > 3 43 Bi 0.00000000000000 0.50000000000000 0.99371787783036 208.980 > 3 44 Bi 0.50000000000000 0.50000000000000 0.99371787783036 208.980 > 3 45 Bi 0.33333333333333 0.16666666666667 0.82705121116369 208.980 > 4 46 Bi 0.83333333333333 0.16666666666667 0.82705121116369 208.980 > 4 47 Bi 0.33333333333333 0.66666666666667 0.82705121116369 208.980 > 4 48 Bi 0.83333333333333 0.66666666666667 0.82705121116369 208.980 > 4 *49 O 0.35401330840464 0.03851065034429 0.21687960065523 15.999 > 5 50 O 0.85401330840464 0.03851065034429 0.21687960065523 15.999 > 5 51 O 0.35401330840464 0.53851065034429 0.21687960065523 15.999 > 5 52 O 0.85401330840464 0.53851065034429 0.21687960065523 15.999 > 5 53 O 0.18734664173797 0.48216932472701 0.05021293398856 15.999 > 6 54 O 0.68734664173797 0.48216932472701 0.05021293398856 15.999 > 6 55 O 0.18734664173797 0.98216932472701 0.05021293398856 15.999 > 6 56 O 0.68734664173797 0.98216932472701 0.05021293398856 15.999 > 6 57 O 0.29482268298904 0.31265335826203 0.05021293398856 15.999 > 7 58 O 0.79482268298904 0.31265335826203 0.05021293398856 15.999 > 7 59 O 0.29482268298904 0.81265335826203 0.05021293398856 15.999 > 7 60 O 0.79482268298904 0.81265335826203 0.05021293398856 15.999 > 7 61 O 0.18449734193965 0.14598669159536 0.21687960065523 15.999 > 8 62 O 0.68449734193965 0.14598669159536 0.21687960065523 15.999 > 8 63 O 0.18449734193965 0.64598669159536 0.21687960065523 15.999 > 8 64 O 0.68449734193965 0.64598669159536 0.21687960065523 15.999 > 8 65 O 0.46148934965571 0.31550265806035 0.21687960065523 15.999 > 9 66 O 0.96148934965571 0.31550265806035 0.21687960065523 15.999 > 9 67 O 0.46148934965571 0.81550265806035 0.21687960065523 15.999 > 9 68 O 0.96148934965571 0.81550265806035 0.21687960065523 15.999 > 9 69 O 0.01783067527299 0.20517731701096 0.05021293398856 15.999 > 10 70 O 0.51783067527299 0.20517731701096 0.05021293398856 15.999 > 10 71 O 0.01783067527299 0.70517731701096 0.05021293398856 15.999 > 10 72 O 0.51783067527299 0.70517731701096 0.05021293398856 15.999 > 10 73 O 0.18734664173797 0.20517731701096 0.55021293398856 15.999 > 5 74 O 0.68734664173797 0.20517731701096 0.55021293398856 15.999 > 5 75 O 0.18734664173797 0.70517731701096 0.55021293398856 15.999 > 5 76 O 0.68734664173797 0.70517731701096 0.55021293398856 15.999 > 5 77 O 0.02067997507131 0.14883599139368 0.38354626732189 15.999 > 6 78 O 0.52067997507131 0.14883599139368 0.38354626732189 15.999 > 6 79 O 0.02067997507131 0.64883599139368 0.38354626732189 15.999 > 6 80 O 0.52067997507131 0.64883599139368 0.38354626732189 15.999 > 6 81 O 0.12815601632238 0.47932002492869 0.38354626732189 15.999 > 7 82 O 0.62815601632238 0.47932002492869 0.38354626732189 15.999 > 7 83 O 0.12815601632238 0.97932002492869 0.38354626732189 15.999 > 7 84 O 0.62815601632238 0.97932002492869 0.38354626732189 15.999 > 7 85 O 0.01783067527299 0.31265335826203 0.55021293398856 15.999 > 8 86 O 0.51783067527299 0.31265335826203 0.55021293398856 15.999 > 8 87 O 0.01783067527299 0.81265335826203 0.55021293398856 15.999 > 8 88 O 0.51783067527299 0.81265335826203 0.55021293398856 15.999 > 8 89 O 0.29482268298904 0.48216932472701 0.55021293398856 15.999 > 9 90 O 0.79482268298904 0.48216932472701 0.55021293398856 15.999 > 9 91 O 0.29482268298904 0.98216932472701 0.55021293398856 15.999 > 9 92 O 0.79482268298904 0.98216932472701 0.55021293398856 15.999 > 9 93 O 0.35116400860632 0.37184398367762 0.38354626732189 15.999 > 10 94 O 0.85116400860632 0.37184398367762 0.38354626732189 15.999 > 10 95 O 0.35116400860632 0.87184398367762 0.38354626732189 15.999 > 10 96 O 0.85116400860632 0.87184398367762 0.38354626732189 15.999 > 10 97 O 0.02067997507131 0.37184398367762 0.88354626732189 15.999 > 5 98 O 0.52067997507131 0.37184398367762 0.88354626732189 15.999 > 5 99 O 0.02067997507131 0.87184398367762 0.88354626732189 15.999 > 5 100 O 0.52067997507131 0.87184398367762 0.88354626732189 15.999 > 5 101 O 0.35401330840464 0.31550265806035 0.71687960065523 15.999 > 6 102 O 0.85401330840464 0.31550265806035 0.71687960065523 15.999 > 6 103 O 0.35401330840464 0.81550265806035 0.71687960065523 15.999 > 6 104 O 0.85401330840464 0.81550265806035 0.71687960065523 15.999 > 6 105 O 0.46148934965571 0.14598669159536 0.71687960065523 15.999 > 7 106 O 0.96148934965571 0.14598669159536 0.71687960065523 15.999 > 7 107 O 0.46148934965571 0.64598669159536 0.71687960065523 15.999 > 7 108 O 0.96148934965571 0.64598669159536 0.71687960065523 15.999 > 7 109 O 0.35116400860632 0.47932002492869 0.88354626732189 15.999 > 8 110 O 0.85116400860632 0.47932002492869 0.88354626732189 15.999 > 8 111 O 0.35116400860632 0.97932002492869 0.88354626732189 15.999 > 8 112 O 0.85116400860632 0.97932002492869 0.88354626732189 15.999 > 8 113 O 0.12815601632238 0.14883599139368 0.88354626732189 15.999 > 9 114 O 0.62815601632238 0.14883599139368 0.88354626732189 15.999 > 9 115 O 0.12815601632238 0.64883599139368 0.88354626732189 15.999 > 9 116 O 0.62815601632238 0.64883599139368 0.88354626732189 15.999 > 9 117 O 0.18449734193965 0.03851065034429 0.71687960065523 15.999 > 10 118 O 0.68449734193965 0.03851065034429 0.71687960065523 15.999 > 10 119 O 0.18449734193965 0.53851065034429 0.71687960065523 15.999 > 10 120 O 0.68449734193965 0.53851065034429 0.71687960065523 15.999 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7437638 -0.0000000 0.0000000 -0.0000000 5.7437638 0.0000000 0.0000000 0.0000000 5.5045220 -------------------------- Born effective charges -------------------------- 1 Tm 3.8489412 0.1213040 -0.0000000 -0.1213040 3.8489412 -0.0000000 -0.0000000 0.0000000 3.4795439 2 Tm 3.8489412 -0.1213040 -0.0000000 0.1213040 3.8489412 -0.0000000 -0.0000000 0.0000000 3.4795439 3 Bi 4.7154167 0.6489380 -0.0000000 -0.6489379 4.7154167 -0.0000000 -0.0000000 0.0000000 4.3955772 4 Bi 4.7154167 -0.6489380 -0.0000000 0.6489379 4.7154167 -0.0000000 -0.0000000 0.0000000 4.3955772 5 O -2.6331075 0.2101390 -0.4338944 0.4617565 -3.0764644 -0.8018782 -0.5353279 -0.7821483 -2.6250404 6 O -2.6746858 0.4857618 -0.9113941 0.2341443 -3.0348861 0.0251755 -0.9450242 -0.0725334 -2.6250404 7 O -3.2565645 0.1018035 0.4774997 -0.1498140 -2.4530074 0.7767027 0.4096964 0.8546817 -2.6250404 8 O -3.2565645 -0.1018035 -0.4774997 0.1498140 -2.4530074 0.7767027 -0.4096964 0.8546817 -2.6250404 9 O -2.6746858 -0.4857618 0.9113941 -0.2341443 -3.0348861 0.0251755 0.9450242 -0.0725334 -2.6250404 10 O -2.6331075 -0.2101390 0.4338944 -0.4617565 -3.0764644 -0.8018782 0.5353279 -0.7821483 -2.6250404 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 7104/7104 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 925 Number of blocks in projector: 450 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: 424 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 117 Use standard eigh solver. Tree of FC basis block matrices: - (925, 910), data: False |-- (117, 114), data: True |-- (384, 380), data: True |-- (424, 416), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.022 Solver_block: 100 / 240 - Time: 1.045 Solver_block: 200 / 240 - Time: 1.037 Solver_block: 240 / 240 - Time: 0.471 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.590 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 7104/7104 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 925 Number of blocks in projector: 450 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: 424 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 117 Use standard eigh solver. Tree of FC basis block matrices: - (925, 910), data: False |-- (117, 114), data: True |-- (384, 380), data: True |-- (424, 416), 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 2026-01-08 23:22:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:22:33]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3c (161) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.949538580120260 1.702916893217615 4.931756979999994 b -2.949538580120253 1.702916893217615 4.931756979999994 c 0.000000000000002 -3.405833786435234 4.931756979999994 Atomic positions (fractional): 1 Tm 0.77723328020393 0.77723328020393 0.77723328020393 168.934 2 Tm 0.27723328020393 0.27723328020393 0.27723328020393 168.934 3 Bi 0.99371787783036 0.99371787783036 0.99371787783036 208.980 4 Bi 0.49371787783036 0.49371787783036 0.49371787783036 208.980 5 O 0.92490621746450 0.58587428453453 0.13985829996665 15.999 6 O 0.42490621746450 0.63985829996665 0.08587428453453 15.999 7 O 0.63985829996665 0.08587428453453 0.42490621746450 15.999 8 O 0.58587428453453 0.13985829996665 0.92490621746450 15.999 9 O 0.13985829996664 0.92490621746451 0.58587428453453 15.999 10 O 0.08587428453453 0.42490621746451 0.63985829996665 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.798154320481027 0.000000000000000 0.000000000000000 b -5.899077160240512 10.217501359305698 0.000000000000000 c 0.000000000000000 0.000000000000000 14.795270939999998 Atomic positions (fractional): 1 Tm 0.33333333333333 0.16666666666667 0.11056661353726 168.934 > 1 2 Tm 0.83333333333333 0.16666666666667 0.11056661353726 168.934 > 1 3 Tm 0.33333333333333 0.66666666666667 0.11056661353726 168.934 > 1 4 Tm 0.83333333333333 0.66666666666667 0.11056661353726 168.934 > 1 5 Tm 0.00000000000000 0.00000000000000 0.27723328020393 168.934 > 5 6 Tm 0.50000000000000 0.00000000000000 0.27723328020393 168.934 > 5 7 Tm 0.00000000000000 0.50000000000000 0.27723328020393 168.934 > 5 8 Tm 0.50000000000000 0.50000000000000 0.27723328020393 168.934 > 5 9 Tm 0.16666666666667 0.33333333333333 0.44389994687060 168.934 > 1 10 Tm 0.66666666666667 0.33333333333333 0.44389994687060 168.934 > 1 11 Tm 0.16666666666667 0.83333333333333 0.44389994687060 168.934 > 1 12 Tm 0.66666666666667 0.83333333333333 0.44389994687060 168.934 > 1 13 Tm 0.33333333333333 0.16666666666667 0.61056661353726 168.934 > 5 14 Tm 0.83333333333333 0.16666666666667 0.61056661353726 168.934 > 5 15 Tm 0.33333333333333 0.66666666666667 0.61056661353726 168.934 > 5 16 Tm 0.83333333333333 0.66666666666667 0.61056661353726 168.934 > 5 17 Tm 0.00000000000000 0.00000000000000 0.77723328020393 168.934 > 1 18 Tm 0.50000000000000 0.00000000000000 0.77723328020393 168.934 > 1 19 Tm 0.00000000000000 0.50000000000000 0.77723328020393 168.934 > 1 20 Tm 0.50000000000000 0.50000000000000 0.77723328020393 168.934 > 1 21 Tm 0.16666666666667 0.33333333333333 0.94389994687060 168.934 > 5 22 Tm 0.66666666666667 0.33333333333333 0.94389994687060 168.934 > 5 23 Tm 0.16666666666667 0.83333333333333 0.94389994687060 168.934 > 5 24 Tm 0.66666666666667 0.83333333333333 0.94389994687060 168.934 > 5 25 Bi 0.33333333333333 0.16666666666667 0.32705121116369 208.980 > 25 26 Bi 0.83333333333333 0.16666666666667 0.32705121116369 208.980 > 25 27 Bi 0.33333333333333 0.66666666666667 0.32705121116369 208.980 > 25 28 Bi 0.83333333333333 0.66666666666667 0.32705121116369 208.980 > 25 29 Bi 0.16666666666667 0.33333333333333 0.16038454449702 208.980 > 29 30 Bi 0.66666666666667 0.33333333333333 0.16038454449702 208.980 > 29 31 Bi 0.16666666666667 0.83333333333333 0.16038454449702 208.980 > 29 32 Bi 0.66666666666667 0.83333333333333 0.16038454449702 208.980 > 29 33 Bi 0.16666666666667 0.33333333333333 0.66038454449702 208.980 > 25 34 Bi 0.66666666666667 0.33333333333333 0.66038454449702 208.980 > 25 35 Bi 0.16666666666667 0.83333333333333 0.66038454449702 208.980 > 25 36 Bi 0.66666666666667 0.83333333333333 0.66038454449702 208.980 > 25 37 Bi 0.00000000000000 0.00000000000000 0.49371787783036 208.980 > 29 38 Bi 0.50000000000000 0.00000000000000 0.49371787783036 208.980 > 29 39 Bi 0.00000000000000 0.50000000000000 0.49371787783036 208.980 > 29 40 Bi 0.50000000000000 0.50000000000000 0.49371787783036 208.980 > 29 41 Bi 0.00000000000000 0.00000000000000 0.99371787783036 208.980 > 25 42 Bi 0.50000000000000 0.00000000000000 0.99371787783036 208.980 > 25 43 Bi 0.00000000000000 0.50000000000000 0.99371787783036 208.980 > 25 44 Bi 0.50000000000000 0.50000000000000 0.99371787783036 208.980 > 25 45 Bi 0.33333333333333 0.16666666666667 0.82705121116369 208.980 > 29 46 Bi 0.83333333333333 0.16666666666667 0.82705121116369 208.980 > 29 47 Bi 0.33333333333333 0.66666666666667 0.82705121116369 208.980 > 29 48 Bi 0.83333333333333 0.66666666666667 0.82705121116369 208.980 > 29 49 O 0.35401330840464 0.03851065034429 0.21687960065523 15.999 > 49 50 O 0.85401330840464 0.03851065034429 0.21687960065523 15.999 > 49 51 O 0.35401330840464 0.53851065034429 0.21687960065523 15.999 > 49 52 O 0.85401330840464 0.53851065034429 0.21687960065523 15.999 > 49 53 O 0.18734664173797 0.48216932472701 0.05021293398856 15.999 > 53 54 O 0.68734664173797 0.48216932472701 0.05021293398856 15.999 > 53 55 O 0.18734664173797 0.98216932472701 0.05021293398856 15.999 > 53 56 O 0.68734664173797 0.98216932472701 0.05021293398856 15.999 > 53 57 O 0.29482268298904 0.31265335826203 0.05021293398856 15.999 > 57 58 O 0.79482268298904 0.31265335826203 0.05021293398856 15.999 > 57 59 O 0.29482268298904 0.81265335826203 0.05021293398856 15.999 > 57 60 O 0.79482268298904 0.81265335826203 0.05021293398856 15.999 > 57 61 O 0.18449734193965 0.14598669159536 0.21687960065523 15.999 > 61 62 O 0.68449734193965 0.14598669159536 0.21687960065523 15.999 > 61 63 O 0.18449734193965 0.64598669159536 0.21687960065523 15.999 > 61 64 O 0.68449734193965 0.64598669159536 0.21687960065523 15.999 > 61 65 O 0.46148934965571 0.31550265806035 0.21687960065523 15.999 > 65 66 O 0.96148934965571 0.31550265806035 0.21687960065523 15.999 > 65 67 O 0.46148934965571 0.81550265806035 0.21687960065523 15.999 > 65 68 O 0.96148934965571 0.81550265806035 0.21687960065523 15.999 > 65 69 O 0.01783067527299 0.20517731701096 0.05021293398856 15.999 > 69 70 O 0.51783067527299 0.20517731701096 0.05021293398856 15.999 > 69 71 O 0.01783067527299 0.70517731701096 0.05021293398856 15.999 > 69 72 O 0.51783067527299 0.70517731701096 0.05021293398856 15.999 > 69 73 O 0.18734664173797 0.20517731701096 0.55021293398856 15.999 > 49 74 O 0.68734664173797 0.20517731701096 0.55021293398856 15.999 > 49 75 O 0.18734664173797 0.70517731701096 0.55021293398856 15.999 > 49 76 O 0.68734664173797 0.70517731701096 0.55021293398856 15.999 > 49 77 O 0.02067997507131 0.14883599139368 0.38354626732189 15.999 > 53 78 O 0.52067997507131 0.14883599139368 0.38354626732189 15.999 > 53 79 O 0.02067997507131 0.64883599139368 0.38354626732189 15.999 > 53 80 O 0.52067997507131 0.64883599139368 0.38354626732189 15.999 > 53 81 O 0.12815601632238 0.47932002492869 0.38354626732189 15.999 > 57 82 O 0.62815601632238 0.47932002492869 0.38354626732189 15.999 > 57 83 O 0.12815601632238 0.97932002492869 0.38354626732189 15.999 > 57 84 O 0.62815601632238 0.97932002492869 0.38354626732189 15.999 > 57 85 O 0.01783067527299 0.31265335826203 0.55021293398856 15.999 > 61 86 O 0.51783067527299 0.31265335826203 0.55021293398856 15.999 > 61 87 O 0.01783067527299 0.81265335826203 0.55021293398856 15.999 > 61 88 O 0.51783067527299 0.81265335826203 0.55021293398856 15.999 > 61 89 O 0.29482268298904 0.48216932472701 0.55021293398856 15.999 > 65 90 O 0.79482268298904 0.48216932472701 0.55021293398856 15.999 > 65 91 O 0.29482268298904 0.98216932472701 0.55021293398856 15.999 > 65 92 O 0.79482268298904 0.98216932472701 0.55021293398856 15.999 > 65 93 O 0.35116400860632 0.37184398367762 0.38354626732189 15.999 > 69 94 O 0.85116400860632 0.37184398367762 0.38354626732189 15.999 > 69 95 O 0.35116400860632 0.87184398367762 0.38354626732189 15.999 > 69 96 O 0.85116400860632 0.87184398367762 0.38354626732189 15.999 > 69 97 O 0.02067997507131 0.37184398367762 0.88354626732189 15.999 > 49 98 O 0.52067997507131 0.37184398367762 0.88354626732189 15.999 > 49 99 O 0.02067997507131 0.87184398367762 0.88354626732189 15.999 > 49 100 O 0.52067997507131 0.87184398367762 0.88354626732189 15.999 > 49 101 O 0.35401330840464 0.31550265806035 0.71687960065523 15.999 > 53 102 O 0.85401330840464 0.31550265806035 0.71687960065523 15.999 > 53 103 O 0.35401330840464 0.81550265806035 0.71687960065523 15.999 > 53 104 O 0.85401330840464 0.81550265806035 0.71687960065523 15.999 > 53 105 O 0.46148934965571 0.14598669159536 0.71687960065523 15.999 > 57 106 O 0.96148934965571 0.14598669159536 0.71687960065523 15.999 > 57 107 O 0.46148934965571 0.64598669159536 0.71687960065523 15.999 > 57 108 O 0.96148934965571 0.64598669159536 0.71687960065523 15.999 > 57 109 O 0.35116400860632 0.47932002492869 0.88354626732189 15.999 > 61 110 O 0.85116400860632 0.47932002492869 0.88354626732189 15.999 > 61 111 O 0.35116400860632 0.97932002492869 0.88354626732189 15.999 > 61 112 O 0.85116400860632 0.97932002492869 0.88354626732189 15.999 > 61 113 O 0.12815601632238 0.14883599139368 0.88354626732189 15.999 > 65 114 O 0.62815601632238 0.14883599139368 0.88354626732189 15.999 > 65 115 O 0.12815601632238 0.64883599139368 0.88354626732189 15.999 > 65 116 O 0.62815601632238 0.64883599139368 0.88354626732189 15.999 > 65 117 O 0.18449734193965 0.03851065034429 0.71687960065523 15.999 > 69 118 O 0.68449734193965 0.03851065034429 0.71687960065523 15.999 > 69 119 O 0.18449734193965 0.53851065034429 0.71687960065523 15.999 > 69 120 O 0.68449734193965 0.53851065034429 0.71687960065523 15.999 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7437638 -0.0000000 0.0000000 -0.0000000 5.7437638 0.0000000 0.0000000 0.0000000 5.5045220 -------------------------- Born effective charges -------------------------- 1 Tm 3.8489412 0.1213040 -0.0000000 -0.1213040 3.8489412 -0.0000000 -0.0000000 0.0000000 3.4795439 2 Tm 3.8489412 -0.1213040 -0.0000000 0.1213040 3.8489412 -0.0000000 -0.0000000 0.0000000 3.4795439 3 Bi 4.7154167 0.6489380 -0.0000000 -0.6489379 4.7154167 -0.0000000 -0.0000000 0.0000000 4.3955772 4 Bi 4.7154167 -0.6489380 -0.0000000 0.6489379 4.7154167 -0.0000000 -0.0000000 0.0000000 4.3955772 5 O -2.6331075 0.2101390 -0.4338944 0.4617565 -3.0764644 -0.8018782 -0.5353279 -0.7821483 -2.6250404 6 O -2.6746858 0.4857618 -0.9113941 0.2341443 -3.0348861 0.0251755 -0.9450242 -0.0725334 -2.6250404 7 O -3.2565645 0.1018035 0.4774997 -0.1498140 -2.4530074 0.7767027 0.4096964 0.8546817 -2.6250404 8 O -3.2565645 -0.1018035 -0.4774997 0.1498140 -2.4530074 0.7767027 -0.4096964 0.8546817 -2.6250404 9 O -2.6746858 -0.4857618 0.9113941 -0.2341443 -3.0348861 0.0251755 0.9450242 -0.0725334 -2.6250404 10 O -2.6331075 -0.2101390 0.4338944 -0.4617565 -3.0764644 -0.8018782 0.5353279 -0.7821483 -2.6250404 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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: 0.00000003 (xxx) 0.00000003 (xxx) 0.00000003 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000005 (xy) -0.00000005 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:22:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:22:44]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3c (161) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.949538580120260 1.702916893217615 4.931756979999994 b -2.949538580120253 1.702916893217615 4.931756979999994 c 0.000000000000002 -3.405833786435234 4.931756979999994 Atomic positions (fractional): 1 Tm 0.77723328020393 0.77723328020393 0.77723328020393 168.934 2 Tm 0.27723328020393 0.27723328020393 0.27723328020393 168.934 3 Bi 0.99371787783036 0.99371787783036 0.99371787783036 208.980 4 Bi 0.49371787783036 0.49371787783036 0.49371787783036 208.980 5 O 0.92490621746450 0.58587428453453 0.13985829996665 15.999 6 O 0.42490621746450 0.63985829996665 0.08587428453453 15.999 7 O 0.63985829996665 0.08587428453453 0.42490621746450 15.999 8 O 0.58587428453453 0.13985829996665 0.92490621746450 15.999 9 O 0.13985829996664 0.92490621746451 0.58587428453453 15.999 10 O 0.08587428453453 0.42490621746451 0.63985829996665 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.798154320481027 0.000000000000000 0.000000000000000 b -5.899077160240512 10.217501359305698 0.000000000000000 c 0.000000000000000 0.000000000000000 14.795270939999998 Atomic positions (fractional): 1 Tm 0.33333333333333 0.16666666666667 0.11056661353726 168.934 > 1 2 Tm 0.83333333333333 0.16666666666667 0.11056661353726 168.934 > 1 3 Tm 0.33333333333333 0.66666666666667 0.11056661353726 168.934 > 1 4 Tm 0.83333333333333 0.66666666666667 0.11056661353726 168.934 > 1 5 Tm 0.00000000000000 0.00000000000000 0.27723328020393 168.934 > 5 6 Tm 0.50000000000000 0.00000000000000 0.27723328020393 168.934 > 5 7 Tm 0.00000000000000 0.50000000000000 0.27723328020393 168.934 > 5 8 Tm 0.50000000000000 0.50000000000000 0.27723328020393 168.934 > 5 9 Tm 0.16666666666667 0.33333333333333 0.44389994687060 168.934 > 1 10 Tm 0.66666666666667 0.33333333333333 0.44389994687060 168.934 > 1 11 Tm 0.16666666666667 0.83333333333333 0.44389994687060 168.934 > 1 12 Tm 0.66666666666667 0.83333333333333 0.44389994687060 168.934 > 1 13 Tm 0.33333333333333 0.16666666666667 0.61056661353726 168.934 > 5 14 Tm 0.83333333333333 0.16666666666667 0.61056661353726 168.934 > 5 15 Tm 0.33333333333333 0.66666666666667 0.61056661353726 168.934 > 5 16 Tm 0.83333333333333 0.66666666666667 0.61056661353726 168.934 > 5 17 Tm 0.00000000000000 0.00000000000000 0.77723328020393 168.934 > 1 18 Tm 0.50000000000000 0.00000000000000 0.77723328020393 168.934 > 1 19 Tm 0.00000000000000 0.50000000000000 0.77723328020393 168.934 > 1 20 Tm 0.50000000000000 0.50000000000000 0.77723328020393 168.934 > 1 21 Tm 0.16666666666667 0.33333333333333 0.94389994687060 168.934 > 5 22 Tm 0.66666666666667 0.33333333333333 0.94389994687060 168.934 > 5 23 Tm 0.16666666666667 0.83333333333333 0.94389994687060 168.934 > 5 24 Tm 0.66666666666667 0.83333333333333 0.94389994687060 168.934 > 5 25 Bi 0.33333333333333 0.16666666666667 0.32705121116369 208.980 > 25 26 Bi 0.83333333333333 0.16666666666667 0.32705121116369 208.980 > 25 27 Bi 0.33333333333333 0.66666666666667 0.32705121116369 208.980 > 25 28 Bi 0.83333333333333 0.66666666666667 0.32705121116369 208.980 > 25 29 Bi 0.16666666666667 0.33333333333333 0.16038454449702 208.980 > 29 30 Bi 0.66666666666667 0.33333333333333 0.16038454449702 208.980 > 29 31 Bi 0.16666666666667 0.83333333333333 0.16038454449702 208.980 > 29 32 Bi 0.66666666666667 0.83333333333333 0.16038454449702 208.980 > 29 33 Bi 0.16666666666667 0.33333333333333 0.66038454449702 208.980 > 25 34 Bi 0.66666666666667 0.33333333333333 0.66038454449702 208.980 > 25 35 Bi 0.16666666666667 0.83333333333333 0.66038454449702 208.980 > 25 36 Bi 0.66666666666667 0.83333333333333 0.66038454449702 208.980 > 25 37 Bi 0.00000000000000 0.00000000000000 0.49371787783036 208.980 > 29 38 Bi 0.50000000000000 0.00000000000000 0.49371787783036 208.980 > 29 39 Bi 0.00000000000000 0.50000000000000 0.49371787783036 208.980 > 29 40 Bi 0.50000000000000 0.50000000000000 0.49371787783036 208.980 > 29 41 Bi 0.00000000000000 0.00000000000000 0.99371787783036 208.980 > 25 42 Bi 0.50000000000000 0.00000000000000 0.99371787783036 208.980 > 25 43 Bi 0.00000000000000 0.50000000000000 0.99371787783036 208.980 > 25 44 Bi 0.50000000000000 0.50000000000000 0.99371787783036 208.980 > 25 45 Bi 0.33333333333333 0.16666666666667 0.82705121116369 208.980 > 29 46 Bi 0.83333333333333 0.16666666666667 0.82705121116369 208.980 > 29 47 Bi 0.33333333333333 0.66666666666667 0.82705121116369 208.980 > 29 48 Bi 0.83333333333333 0.66666666666667 0.82705121116369 208.980 > 29 49 O 0.35401330840464 0.03851065034429 0.21687960065523 15.999 > 49 50 O 0.85401330840464 0.03851065034429 0.21687960065523 15.999 > 49 51 O 0.35401330840464 0.53851065034429 0.21687960065523 15.999 > 49 52 O 0.85401330840464 0.53851065034429 0.21687960065523 15.999 > 49 53 O 0.18734664173797 0.48216932472701 0.05021293398856 15.999 > 53 54 O 0.68734664173797 0.48216932472701 0.05021293398856 15.999 > 53 55 O 0.18734664173797 0.98216932472701 0.05021293398856 15.999 > 53 56 O 0.68734664173797 0.98216932472701 0.05021293398856 15.999 > 53 57 O 0.29482268298904 0.31265335826203 0.05021293398856 15.999 > 57 58 O 0.79482268298904 0.31265335826203 0.05021293398856 15.999 > 57 59 O 0.29482268298904 0.81265335826203 0.05021293398856 15.999 > 57 60 O 0.79482268298904 0.81265335826203 0.05021293398856 15.999 > 57 61 O 0.18449734193965 0.14598669159536 0.21687960065523 15.999 > 61 62 O 0.68449734193965 0.14598669159536 0.21687960065523 15.999 > 61 63 O 0.18449734193965 0.64598669159536 0.21687960065523 15.999 > 61 64 O 0.68449734193965 0.64598669159536 0.21687960065523 15.999 > 61 65 O 0.46148934965571 0.31550265806035 0.21687960065523 15.999 > 65 66 O 0.96148934965571 0.31550265806035 0.21687960065523 15.999 > 65 67 O 0.46148934965571 0.81550265806035 0.21687960065523 15.999 > 65 68 O 0.96148934965571 0.81550265806035 0.21687960065523 15.999 > 65 69 O 0.01783067527299 0.20517731701096 0.05021293398856 15.999 > 69 70 O 0.51783067527299 0.20517731701096 0.05021293398856 15.999 > 69 71 O 0.01783067527299 0.70517731701096 0.05021293398856 15.999 > 69 72 O 0.51783067527299 0.70517731701096 0.05021293398856 15.999 > 69 73 O 0.18734664173797 0.20517731701096 0.55021293398856 15.999 > 49 74 O 0.68734664173797 0.20517731701096 0.55021293398856 15.999 > 49 75 O 0.18734664173797 0.70517731701096 0.55021293398856 15.999 > 49 76 O 0.68734664173797 0.70517731701096 0.55021293398856 15.999 > 49 77 O 0.02067997507131 0.14883599139368 0.38354626732189 15.999 > 53 78 O 0.52067997507131 0.14883599139368 0.38354626732189 15.999 > 53 79 O 0.02067997507131 0.64883599139368 0.38354626732189 15.999 > 53 80 O 0.52067997507131 0.64883599139368 0.38354626732189 15.999 > 53 81 O 0.12815601632238 0.47932002492869 0.38354626732189 15.999 > 57 82 O 0.62815601632238 0.47932002492869 0.38354626732189 15.999 > 57 83 O 0.12815601632238 0.97932002492869 0.38354626732189 15.999 > 57 84 O 0.62815601632238 0.97932002492869 0.38354626732189 15.999 > 57 85 O 0.01783067527299 0.31265335826203 0.55021293398856 15.999 > 61 86 O 0.51783067527299 0.31265335826203 0.55021293398856 15.999 > 61 87 O 0.01783067527299 0.81265335826203 0.55021293398856 15.999 > 61 88 O 0.51783067527299 0.81265335826203 0.55021293398856 15.999 > 61 89 O 0.29482268298904 0.48216932472701 0.55021293398856 15.999 > 65 90 O 0.79482268298904 0.48216932472701 0.55021293398856 15.999 > 65 91 O 0.29482268298904 0.98216932472701 0.55021293398856 15.999 > 65 92 O 0.79482268298904 0.98216932472701 0.55021293398856 15.999 > 65 93 O 0.35116400860632 0.37184398367762 0.38354626732189 15.999 > 69 94 O 0.85116400860632 0.37184398367762 0.38354626732189 15.999 > 69 95 O 0.35116400860632 0.87184398367762 0.38354626732189 15.999 > 69 96 O 0.85116400860632 0.87184398367762 0.38354626732189 15.999 > 69 97 O 0.02067997507131 0.37184398367762 0.88354626732189 15.999 > 49 98 O 0.52067997507131 0.37184398367762 0.88354626732189 15.999 > 49 99 O 0.02067997507131 0.87184398367762 0.88354626732189 15.999 > 49 100 O 0.52067997507131 0.87184398367762 0.88354626732189 15.999 > 49 101 O 0.35401330840464 0.31550265806035 0.71687960065523 15.999 > 53 102 O 0.85401330840464 0.31550265806035 0.71687960065523 15.999 > 53 103 O 0.35401330840464 0.81550265806035 0.71687960065523 15.999 > 53 104 O 0.85401330840464 0.81550265806035 0.71687960065523 15.999 > 53 105 O 0.46148934965571 0.14598669159536 0.71687960065523 15.999 > 57 106 O 0.96148934965571 0.14598669159536 0.71687960065523 15.999 > 57 107 O 0.46148934965571 0.64598669159536 0.71687960065523 15.999 > 57 108 O 0.96148934965571 0.64598669159536 0.71687960065523 15.999 > 57 109 O 0.35116400860632 0.47932002492869 0.88354626732189 15.999 > 61 110 O 0.85116400860632 0.47932002492869 0.88354626732189 15.999 > 61 111 O 0.35116400860632 0.97932002492869 0.88354626732189 15.999 > 61 112 O 0.85116400860632 0.97932002492869 0.88354626732189 15.999 > 61 113 O 0.12815601632238 0.14883599139368 0.88354626732189 15.999 > 65 114 O 0.62815601632238 0.14883599139368 0.88354626732189 15.999 > 65 115 O 0.12815601632238 0.64883599139368 0.88354626732189 15.999 > 65 116 O 0.62815601632238 0.64883599139368 0.88354626732189 15.999 > 65 117 O 0.18449734193965 0.03851065034429 0.71687960065523 15.999 > 69 118 O 0.68449734193965 0.03851065034429 0.71687960065523 15.999 > 69 119 O 0.18449734193965 0.53851065034429 0.71687960065523 15.999 > 69 120 O 0.68449734193965 0.53851065034429 0.71687960065523 15.999 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7437638 -0.0000000 0.0000000 -0.0000000 5.7437638 0.0000000 0.0000000 0.0000000 5.5045220 -------------------------- Born effective charges -------------------------- 1 Tm 3.8489412 0.1213040 -0.0000000 -0.1213040 3.8489412 -0.0000000 -0.0000000 0.0000000 3.4795439 2 Tm 3.8489412 -0.1213040 -0.0000000 0.1213040 3.8489412 -0.0000000 -0.0000000 0.0000000 3.4795439 3 Bi 4.7154167 0.6489380 -0.0000000 -0.6489379 4.7154167 -0.0000000 -0.0000000 0.0000000 4.3955772 4 Bi 4.7154167 -0.6489380 -0.0000000 0.6489379 4.7154167 -0.0000000 -0.0000000 0.0000000 4.3955772 5 O -2.6331075 0.2101390 -0.4338944 0.4617565 -3.0764644 -0.8018782 -0.5353279 -0.7821483 -2.6250404 6 O -2.6746858 0.4857618 -0.9113941 0.2341443 -3.0348861 0.0251755 -0.9450242 -0.0725334 -2.6250404 7 O -3.2565645 0.1018035 0.4774997 -0.1498140 -2.4530074 0.7767027 0.4096964 0.8546817 -2.6250404 8 O -3.2565645 -0.1018035 -0.4774997 0.1498140 -2.4530074 0.7767027 -0.4096964 0.8546817 -2.6250404 9 O -2.6746858 -0.4857618 0.9113941 -0.2341443 -3.0348861 0.0251755 0.9450242 -0.0725334 -2.6250404 10 O -2.6331075 -0.2101390 0.4338944 -0.4617565 -3.0764644 -0.8018782 0.5353279 -0.7821483 -2.6250404 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xxx) 0.00000003 (xxx) 0.00000003 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 10 ] 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: 0.78, Number of G-points: 307, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/116) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 -0.000 -0.000) 0.000 2.322 ( -0.000 -0.000 0.000) 0.000 3.043 ( 0.000 -0.000 -0.000) 0.000 3.740 ( 0.000 0.000 0.000) 0.000 3.740 ( 0.000 -0.000 -0.000) 0.000 3.921 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 -0.000 -0.000) 0.000 5.612 ( 0.000 0.000 0.000) 0.000 6.781 ( 0.000 0.000 0.000) 0.000 6.781 ( 0.000 0.000 -0.000) 0.000 6.873 ( -0.000 0.000 0.000) 0.000 7.536 ( 0.000 0.000 0.000) 0.000 7.836 ( 0.000 -0.000 0.000) 0.000 7.836 ( 0.000 -0.000 -0.000) 0.000 9.098 ( 0.000 -0.000 -0.000) 0.000 9.364 ( 0.000 -0.000 -0.000) 0.000 9.364 ( 0.000 0.000 -0.000) 0.000 10.546 ( 0.000 0.000 0.000) 0.000 10.546 ( 0.000 -0.000 0.000) 0.000 13.166 ( 0.000 -0.000 -0.000) 0.000 13.166 ( 0.000 -0.000 0.000) 0.000 13.937 ( 0.000 0.000 0.000) 0.000 13.975 ( 0.000 0.000 -0.000) 0.000 14.175 ( -0.000 0.000 0.000) 0.000 14.175 ( 0.000 -0.000 0.000) 0.000 18.381 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/116) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.336 ( 15.157 8.751 0.795) 17.519 0.439 ( 16.523 9.539 9.755) 21.428 0.944 ( 37.599 21.708 9.896) 44.529 2.331 ( 0.356 0.205 0.665) 0.781 2.796 ( 0.377 0.217 -12.004) 12.012 2.993 ( -3.776 -2.180 -1.789) 4.713 3.737 ( -4.955 -2.861 -6.728) 8.832 3.761 ( 0.612 0.354 4.034) 4.096 4.023 ( 3.800 2.194 3.740) 5.765 5.043 ( -6.067 -3.503 3.958) 8.046 5.093 ( -0.883 -0.510 -5.291) 5.389 5.623 ( 0.992 0.573 -1.785) 2.121 6.660 ( -9.113 -5.261 -4.107) 11.296 6.859 ( -0.829 -0.479 2.290) 2.482 7.384 ( -8.834 -5.100 3.173) 10.683 7.813 ( 5.065 2.924 3.048) 6.595 7.982 ( 8.407 4.854 -1.074) 9.767 8.675 ( -20.118 -11.615 -12.666) 26.459 9.355 ( 4.014 2.317 -11.122) 12.049 9.418 ( 4.315 2.491 1.086) 5.099 10.438 ( -0.463 -0.267 1.537) 1.627 10.452 ( -8.943 -5.163 3.535) 10.915 12.013 ( 4.901 2.830 25.966) 26.575 13.055 ( -8.835 -5.101 1.970) 10.391 13.822 ( -2.890 -1.669 -6.884) 7.650 13.967 ( -0.027 -0.015 -0.128) 0.131 14.242 ( 6.529 3.770 -1.833) 7.759 14.324 ( 10.230 5.906 0.866) 11.844 16.531 ( 7.098 4.098 -12.945) 15.321 18.338 ( -3.486 -2.013 -1.370) 4.252 ======================= Grid point 2 (3/116) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 16.224 9.367 3.335) 19.028 0.852 ( 14.825 8.559 7.325) 18.620 1.815 ( 33.296 19.223 7.886) 39.247 2.326 ( -1.672 -0.966 -0.204) 1.942 2.696 ( -4.391 -2.535 -3.847) 6.365 2.854 ( -6.738 -3.890 -3.306) 8.453 3.527 ( -8.910 -5.144 -6.316) 12.072 3.823 ( 1.176 0.679 8.480) 8.588 4.173 ( 8.199 4.734 -0.326) 9.473 4.901 ( -9.209 -5.317 6.417) 12.420 5.012 ( -1.885 -1.088 -9.249) 9.502 5.605 ( -1.794 -1.036 -2.317) 3.108 6.368 ( -13.147 -7.590 -1.576) 15.262 6.867 ( -0.016 -0.009 3.207) 3.207 7.289 ( -2.289 -1.321 7.608) 8.054 7.907 ( -11.655 -6.729 9.246) 16.328 8.110 ( 5.118 2.955 -8.870) 10.658 8.151 ( -5.320 -3.071 -15.577) 16.745 9.297 ( -0.161 -0.093 -15.690) 15.691 9.568 ( 6.965 4.021 5.332) 9.650 10.224 ( -13.051 -7.535 5.382) 16.003 10.471 ( 2.482 1.433 0.525) 2.913 12.312 ( 7.622 4.401 14.738) 17.166 12.861 ( -9.100 -5.254 3.707) 11.142 13.738 ( -1.169 -0.675 -2.609) 2.938 13.967 ( -0.075 -0.043 -0.495) 0.503 14.368 ( 5.489 3.169 -2.343) 6.757 14.555 ( 8.259 4.768 1.624) 9.674 16.637 ( 7.320 4.226 -4.145) 9.414 18.205 ( -7.025 -4.056 -2.805) 8.583 ======================= Grid point 3 (4/116) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 15.521 8.961 4.193) 18.407 1.203 ( 12.542 7.241 4.413) 15.140 2.226 ( -6.179 -3.567 -1.593) 7.310 2.441 ( 8.404 4.852 2.728) 10.080 2.575 ( 1.762 1.017 -1.853) 2.752 2.663 ( -7.386 -4.264 -4.513) 9.649 3.340 ( -0.089 -0.051 -4.376) 4.377 3.931 ( 1.760 1.016 13.106) 13.263 4.375 ( 9.432 5.445 -0.109) 10.891 4.727 ( -10.131 -5.849 7.637) 13.970 4.892 ( -1.819 -1.050 -12.327) 12.505 5.504 ( -5.879 -3.394 -1.890) 7.046 6.124 ( -8.041 -4.642 4.530) 10.331 6.874 ( -2.791 -1.611 0.469) 3.256 7.377 ( 3.563 2.057 12.262) 12.934 7.443 ( -16.094 -9.292 -5.432) 19.362 8.085 ( 0.593 0.343 -16.444) 16.458 8.244 ( 6.085 3.513 -1.313) 7.148 9.190 ( 1.199 0.692 -14.399) 14.465 9.777 ( 2.787 1.609 14.362) 14.718 9.982 ( -7.118 -4.109 0.205) 8.221 10.529 ( 1.493 0.862 1.009) 1.998 12.515 ( 3.541 2.044 7.360) 8.420 12.714 ( -6.149 -3.550 4.423) 8.366 13.739 ( 2.129 1.229 -1.140) 2.710 13.948 ( -1.383 -0.799 -0.554) 1.690 14.455 ( 3.730 2.154 -2.386) 4.924 14.689 ( 2.244 1.296 2.072) 3.318 16.809 ( 9.549 5.513 -0.996) 11.071 17.984 ( -10.340 -5.970 -4.039) 12.604 ======================= Grid point 4 (5/116) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 8.745 5.049 1.849) 10.266 1.462 ( 7.948 4.589 0.979) 9.230 2.113 ( -1.652 -0.954 1.647) 2.520 2.279 ( -10.556 -6.094 1.560) 12.288 2.477 ( -5.441 -3.141 -4.926) 7.984 2.599 ( -4.599 -2.655 -5.635) 7.743 3.595 ( 19.494 11.255 -2.004) 22.599 4.045 ( -1.433 -0.827 14.431) 14.526 4.544 ( 3.736 2.157 -3.163) 5.349 4.562 ( -8.484 -4.898 8.224) 12.791 4.826 ( 5.289 3.054 -8.569) 10.523 5.307 ( -10.106 -5.835 -2.988) 12.046 6.096 ( 1.175 0.678 10.147) 10.237 6.633 ( -14.184 -8.189 -6.117) 17.483 7.327 ( 7.026 4.056 -6.868) 10.629 7.556 ( -0.350 -0.202 20.306) 20.310 7.968 ( 3.433 1.982 -22.296) 22.645 8.259 ( -5.253 -3.033 0.882) 6.129 9.216 ( 8.801 5.081 -10.354) 14.507 9.657 ( -14.212 -8.205 11.480) 20.027 10.124 ( 11.285 6.516 2.533) 13.275 10.520 ( -3.167 -1.829 0.099) 3.659 12.589 ( 0.854 0.493 2.173) 2.387 12.640 ( -3.052 -1.762 3.471) 4.946 13.797 ( 3.060 1.767 -0.845) 3.633 13.903 ( -2.191 -1.265 -0.111) 2.532 14.520 ( 3.954 2.283 -2.499) 5.204 14.690 ( -3.085 -1.781 2.371) 4.279 17.056 ( 12.103 6.987 1.445) 14.049 17.692 ( -12.723 -7.345 -4.446) 15.349 ======================= Grid point 5 (6/116) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( -1.648 -0.952 -1.700) 2.552 1.529 ( 1.648 0.952 1.700) 2.552 2.142 ( -2.482 -1.433 1.424) 3.200 2.142 ( 2.482 1.433 -1.424) 3.200 2.438 ( -4.321 -2.495 -1.831) 5.315 2.438 ( 4.321 2.495 1.831) 5.315 3.964 ( -13.693 -7.906 8.402) 17.905 3.964 ( 13.693 7.906 -8.402) 17.905 4.512 ( 1.159 0.669 -10.047) 10.135 4.512 ( -1.159 -0.669 10.047) 10.135 5.031 ( -11.923 -6.884 -1.769) 13.880 5.031 ( 11.923 6.884 1.769) 13.880 6.294 ( -9.462 -5.463 -10.746) 15.325 6.294 ( 9.462 5.463 10.746) 15.325 7.503 ( 11.559 6.673 -11.191) 17.418 7.503 ( -11.559 -6.673 11.191) 17.418 8.068 ( -12.282 -7.091 8.403) 16.484 8.068 ( 12.282 7.091 -8.403) 16.484 9.411 ( -13.167 -7.602 8.997) 17.667 9.411 ( 13.167 7.602 -8.997) 17.667 10.377 ( -8.748 -5.051 -2.133) 10.324 10.377 ( 8.748 5.051 2.133) 10.324 12.610 ( 1.176 0.679 -1.113) 1.756 12.610 ( -1.176 -0.679 1.113) 1.756 13.853 ( -2.385 -1.377 0.594) 2.817 13.853 ( 2.385 1.377 -0.594) 2.817 14.607 ( -5.043 -2.912 2.523) 6.346 14.607 ( 5.043 2.912 -2.523) 6.346 17.365 ( -13.399 -7.736 -3.515) 15.866 17.365 ( 13.399 7.736 3.515) 15.866 ======================= Grid point 12 (7/116) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 0.000 16.634 14.725) 22.215 0.548 ( 0.000 15.028 17.318) 22.929 1.002 ( 0.000 39.451 14.022) 41.869 2.350 ( 0.000 0.362 2.606) 2.631 2.652 ( -0.000 5.313 -17.620) 18.403 2.976 ( -0.000 -4.196 -3.437) 5.424 3.686 ( -0.000 -3.305 -3.414) 4.752 3.736 ( 0.000 -3.455 0.003) 3.455 4.120 ( 0.000 5.417 5.411) 7.656 4.943 ( -0.000 -11.641 -5.806) 13.009 5.185 ( 0.000 3.813 3.471) 5.156 5.606 ( -0.000 1.580 -3.499) 3.839 6.670 ( -0.000 -7.253 -2.744) 7.755 6.952 ( 0.000 7.882 1.681) 8.059 7.334 ( 0.000 -15.698 -1.215) 15.745 7.507 ( -0.000 -15.465 -9.872) 18.347 8.115 ( 0.000 15.661 10.425) 18.813 8.581 ( -0.000 -15.184 -14.556) 21.035 9.328 ( -0.000 -0.351 -7.189) 7.198 9.488 ( -0.000 12.740 -3.058) 13.102 10.412 ( 0.000 -11.494 -0.349) 11.499 10.491 ( 0.000 -3.153 6.476) 7.203 12.267 ( 0.000 -3.381 36.833) 36.987 13.036 ( 0.000 -11.494 0.140) 11.495 13.799 ( -0.000 3.431 -7.608) 8.346 13.957 ( -0.000 -0.874 -1.198) 1.483 14.222 ( -0.000 6.816 -1.946) 7.088 14.295 ( -0.000 10.920 -1.881) 11.081 16.438 ( -0.000 15.504 -13.798) 20.755 18.326 ( -0.000 -3.784 -2.558) 4.568 ======================= Grid point 13 (8/116) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 0.045 16.868 11.953) 20.674 0.855 ( 5.953 15.232 10.979) 19.698 1.650 ( 20.392 29.931 11.791) 38.088 2.338 ( -1.968 -1.612 0.953) 2.717 2.629 ( 3.078 -2.883 -8.078) 9.112 2.876 ( -2.995 -4.690 -5.151) 7.583 3.546 ( -5.828 -6.476 -5.294) 10.194 3.788 ( 6.479 -3.843 3.586) 8.343 4.194 ( -1.040 8.597 3.858) 9.480 4.772 ( 1.401 -15.739 -7.703) 17.579 5.180 ( -7.736 4.846 3.037) 9.620 5.596 ( -0.089 0.410 -3.839) 3.861 6.498 ( -9.111 -5.914 -1.261) 10.935 6.860 ( -6.241 -10.502 -3.338) 12.664 7.217 ( 4.545 -9.173 9.617) 14.046 7.593 ( 22.544 -9.648 -15.219) 28.860 8.156 ( -11.783 -1.380 -7.258) 13.908 8.398 ( -5.944 5.589 6.807) 10.626 9.181 ( -3.824 -4.578 -12.538) 13.885 9.578 ( 1.243 8.876 -2.025) 9.189 10.304 ( -0.427 -9.480 1.514) 9.610 10.472 ( -3.342 -1.388 5.107) 6.259 12.419 ( -3.909 1.736 23.038) 23.432 12.939 ( -1.244 -8.195 3.364) 8.946 13.742 ( -3.035 -0.107 -2.618) 4.010 13.961 ( 1.313 0.026 -0.985) 1.641 14.291 ( 3.582 5.152 -4.073) 7.482 14.488 ( 8.400 8.505 -0.477) 11.963 16.553 ( 5.225 9.335 -5.519) 12.037 18.228 ( -3.737 -5.327 -3.679) 7.475 ======================= Grid point 14 (9/116) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 6.349 13.769 8.534) 17.399 1.172 ( 7.409 13.102 7.178) 16.676 2.226 ( 2.259 -2.016 -0.445) 3.060 2.339 ( 12.663 14.512 3.719) 19.616 2.559 ( -2.094 -4.864 -2.102) 5.698 2.727 ( -5.490 -2.243 -5.820) 8.310 3.327 ( -5.574 -5.768 -5.875) 9.943 3.915 ( 8.107 -4.143 8.982) 12.790 4.317 ( 3.263 5.376 2.679) 6.835 4.604 ( 3.867 -13.464 -8.432) 16.350 5.069 ( -12.293 4.745 0.993) 13.214 5.539 ( -3.221 -2.023 -3.392) 5.097 6.267 ( -10.397 -4.897 3.521) 12.020 6.732 ( 8.108 -11.970 -3.451) 14.863 7.327 ( 4.910 -2.392 7.688) 9.431 7.582 ( -3.152 -9.776 -18.400) 21.073 7.943 ( -0.402 -0.598 -3.597) 3.668 8.407 ( -11.240 13.387 8.150) 19.287 9.004 ( 2.977 -8.276 -15.384) 17.720 9.726 ( 9.159 3.800 2.406) 10.204 10.167 ( -10.643 -4.298 4.423) 12.301 10.481 ( 2.499 -1.090 2.136) 3.463 12.479 ( 0.300 -6.481 11.630) 13.318 12.869 ( -6.275 -1.045 6.306) 8.957 13.698 ( 0.308 -0.870 -1.239) 1.545 13.964 ( -0.577 0.344 -1.548) 1.687 14.377 ( 5.151 2.475 -4.050) 7.004 14.673 ( 4.939 4.669 0.381) 6.807 16.716 ( 7.460 7.669 -1.828) 10.854 18.046 ( -7.546 -6.446 -4.630) 10.951 ======================= Grid point 15 (10/116) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 8.124 8.830 5.519) 13.208 1.438 ( 5.091 10.293 3.699) 12.064 2.128 ( -2.351 -4.425 1.429) 5.211 2.369 ( -6.281 -7.922 -1.837) 10.275 2.516 ( -5.809 -2.168 -4.814) 7.850 2.636 ( -5.032 2.199 -4.250) 6.944 3.364 ( 15.081 6.430 -2.869) 16.643 4.073 ( 5.752 -6.003 9.760) 12.822 4.335 ( 6.095 -12.161 -3.233) 13.982 4.647 ( 7.098 6.043 0.034) 9.322 4.886 ( -13.088 3.623 -0.537) 13.590 5.391 ( -7.859 -4.460 -3.503) 9.691 6.174 ( -1.162 -0.588 7.642) 7.753 6.761 ( -2.180 -0.793 -2.255) 3.235 7.154 ( -2.319 -6.210 -16.768) 18.031 7.606 ( 9.409 4.129 7.167) 12.528 7.859 ( -5.427 -1.707 -9.416) 11.001 8.382 ( -8.056 -1.590 11.095) 13.804 8.981 ( 12.316 -0.040 -13.803) 18.499 9.911 ( -8.117 -5.646 7.612) 12.478 10.001 ( 5.367 5.463 1.258) 7.761 10.510 ( 0.680 -2.839 0.557) 2.972 12.490 ( 3.593 -8.655 5.846) 11.045 12.772 ( -7.982 -2.029 4.911) 9.588 13.718 ( 3.857 -1.441 -0.681) 4.173 13.921 ( -1.769 -2.122 -2.571) 3.774 14.460 ( 4.505 3.502 -3.638) 6.767 14.741 ( -0.815 1.612 0.671) 1.927 16.942 ( 10.683 8.067 0.515) 13.396 17.790 ( -10.815 -6.874 -4.957) 13.740 ======================= Grid point 16 (11/116) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 2.497 5.962 2.770) 7.032 1.574 ( -0.668 5.693 2.263) 6.163 2.105 ( 0.625 -2.668 1.086) 2.948 2.171 ( -5.476 -6.610 -0.949) 8.636 2.428 ( 1.107 3.074 0.673) 3.336 2.488 ( -5.857 -1.847 -3.519) 7.078 3.702 ( 16.928 5.053 -6.993) 19.000 4.010 ( -0.384 -16.415 -0.847) 16.441 4.432 ( 7.418 1.963 2.643) 8.115 4.612 ( -11.380 -2.606 -0.667) 11.694 4.937 ( 9.241 9.091 2.886) 13.281 5.156 ( -10.834 -5.247 -2.092) 12.219 6.286 ( 4.030 4.666 1.726) 6.403 6.505 ( -18.297 3.358 1.183) 18.640 7.203 ( 15.894 2.398 -17.658) 23.878 7.631 ( -9.311 -1.888 -10.307) 14.018 7.896 ( 12.914 0.577 10.394) 16.587 8.256 ( -8.383 -9.013 14.094) 18.712 9.196 ( 15.215 8.498 -10.015) 20.100 9.649 ( -16.436 -5.199 5.732) 18.167 10.240 ( 11.810 1.599 -0.013) 11.918 10.430 ( -5.273 -5.309 -0.129) 7.483 12.525 ( 5.451 -5.483 1.821) 7.943 12.637 ( -5.459 -6.238 2.877) 8.774 13.778 ( 4.857 -1.707 -2.037) 5.536 13.847 ( -0.458 -4.233 -0.423) 4.279 14.555 ( 4.237 5.680 -3.697) 7.992 14.699 ( -5.157 0.124 0.773) 5.216 17.237 ( 13.176 8.207 2.389) 15.705 17.491 ( -12.681 -6.479 -4.155) 14.834 ======================= Grid point 17 (12/116) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -8.833 -0.902 0.368) 8.886 1.578 ( -6.518 1.259 2.091) 6.959 2.053 ( 0.924 -3.499 -3.269) 4.877 2.174 ( 6.932 3.713 -0.738) 7.898 2.453 ( 3.313 2.562 2.774) 5.024 2.590 ( 6.494 5.904 6.134) 10.707 3.715 ( -5.771 -15.535 -6.644) 17.854 3.938 ( 2.332 0.808 -5.436) 5.970 4.349 ( -1.945 -5.150 -6.946) 8.863 4.637 ( 3.736 4.298 2.083) 6.064 4.934 ( -7.605 -4.129 2.590) 9.033 5.217 ( 10.152 6.922 3.365) 12.740 6.148 ( -10.321 3.045 -7.599) 13.174 6.597 ( 5.695 9.908 7.056) 13.431 7.301 ( 6.231 -1.109 -18.012) 19.092 7.437 ( -3.021 0.456 -7.629) 8.218 8.082 ( 2.026 -7.541 12.441) 14.689 8.267 ( 3.650 1.437 17.936) 18.360 9.350 ( -10.032 -6.303 1.859) 11.993 9.483 ( 9.538 10.065 -6.964) 15.517 10.213 ( -8.367 -6.600 -1.965) 10.836 10.426 ( 6.906 -0.891 -1.190) 7.064 12.495 ( -0.591 -9.197 -1.170) 9.290 12.610 ( 4.632 -0.561 0.682) 4.716 13.754 ( 1.591 -5.991 -2.690) 6.757 13.889 ( 3.359 1.150 2.070) 4.110 14.596 ( -5.375 -0.239 -0.187) 5.383 14.660 ( 2.611 5.236 -2.515) 6.368 17.193 ( -12.592 -5.362 -2.393) 13.893 17.564 ( 13.689 7.100 3.280) 15.765 ======================= Grid point 18 (13/116) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -14.497 -5.287 -1.989) 15.558 1.399 ( -15.524 -0.245 -0.136) 15.526 2.114 ( 9.028 -0.009 -0.176) 9.030 2.371 ( 10.102 3.739 -1.364) 10.858 2.610 ( 4.571 3.794 3.652) 6.974 2.729 ( -4.894 2.866 4.772) 7.412 3.385 ( -7.564 -8.850 -0.436) 11.650 3.845 ( -2.138 -1.725 -11.320) 11.649 4.353 ( 7.416 -6.829 -1.962) 10.270 4.633 ( -4.488 3.154 -3.027) 6.265 4.942 ( 4.548 1.436 6.097) 7.741 5.440 ( 7.504 4.621 1.198) 8.894 6.068 ( 0.506 5.650 -2.185) 6.079 6.742 ( 4.503 -3.886 -2.894) 6.614 7.260 ( 0.273 -1.443 -11.082) 11.179 7.436 ( 6.316 11.214 -3.515) 13.342 8.128 ( 0.252 -7.120 13.106) 14.918 8.428 ( -3.348 4.405 12.796) 13.941 9.204 ( 1.273 -8.735 7.714) 11.723 9.637 ( 4.115 5.211 -14.280) 15.748 10.050 ( -4.999 2.159 3.617) 6.537 10.468 ( 3.322 -4.333 -4.013) 6.776 12.399 ( 1.544 -9.968 -2.467) 10.384 12.693 ( 3.241 4.074 -2.079) 5.605 13.719 ( 1.459 -4.198 -0.206) 4.448 13.957 ( 1.134 2.256 0.737) 2.631 14.505 ( -4.178 -1.420 0.471) 4.438 14.709 ( -0.507 2.925 -2.273) 3.739 16.939 ( -10.798 -3.657 -0.367) 11.407 17.868 ( 12.363 4.906 2.829) 13.598 ======================= Grid point 19 (14/116) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -16.947 -2.584 -1.766) 17.233 1.090 ( -19.514 0.079 -0.700) 19.527 2.212 ( -20.571 -5.616 -1.622) 21.386 2.287 ( -5.989 -1.652 -0.816) 6.266 2.586 ( 8.813 -0.185 0.272) 8.819 2.813 ( 5.596 4.168 2.020) 7.264 3.437 ( 9.162 1.577 4.114) 10.166 3.756 ( 1.146 -1.376 -6.656) 6.893 4.294 ( -7.286 -2.648 0.444) 7.765 4.680 ( 9.998 -0.271 -2.449) 10.297 5.076 ( 2.979 3.242 3.404) 5.565 5.583 ( 4.337 2.183 1.024) 4.963 6.241 ( 11.539 7.845 0.808) 13.976 6.737 ( 8.056 -8.510 -2.646) 12.014 7.136 ( -1.647 -4.141 -7.370) 8.613 7.783 ( 14.816 18.396 -7.255) 24.710 8.074 ( -3.507 -11.621 12.516) 17.435 8.413 ( -9.655 4.067 5.666) 11.910 9.323 ( 8.553 -4.875 14.937) 17.890 9.552 ( -1.731 -0.616 -13.046) 13.174 10.142 ( 3.157 9.371 2.152) 10.121 10.426 ( 1.847 -5.844 -3.756) 7.188 12.290 ( -3.137 -6.877 -3.921) 8.516 12.779 ( 4.309 4.418 -2.204) 6.553 13.724 ( 1.955 -0.844 1.061) 2.379 13.979 ( -0.529 0.989 -0.128) 1.129 14.426 ( -3.870 -1.949 0.537) 4.366 14.655 ( -6.322 0.157 -1.240) 6.444 16.754 ( -8.106 -1.722 0.947) 8.341 18.108 ( 9.832 2.352 1.527) 10.224 ======================= Grid point 20 (15/116) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( -18.076 0.000 0.000) 18.076 0.745 ( -21.178 0.000 0.000) 21.178 1.517 ( -42.138 0.000 0.000) 42.138 2.324 ( 1.291 -0.000 -0.000) 1.291 2.738 ( 8.014 -0.000 -0.000) 8.014 2.936 ( 5.250 -0.000 -0.000) 5.250 3.612 ( 8.117 -0.000 -0.000) 8.117 3.765 ( 2.095 -0.000 -0.000) 2.095 4.135 ( -9.053 0.000 0.000) 9.053 4.865 ( 11.771 -0.000 -0.000) 11.771 5.130 ( 0.206 -0.000 -0.000) 0.206 5.636 ( 0.566 -0.000 -0.000) 0.566 6.514 ( 12.537 -0.000 -0.000) 12.537 6.852 ( 5.813 -0.000 -0.000) 5.813 7.118 ( 10.868 -0.000 -0.000) 10.868 7.853 ( -6.257 0.000 0.000) 6.257 8.146 ( -4.563 0.000 0.000) 4.563 8.403 ( 15.362 -0.000 -0.000) 15.362 9.428 ( -3.623 0.000 0.000) 3.623 9.499 ( 1.688 -0.000 -0.000) 1.688 10.292 ( 8.241 -0.000 -0.000) 8.241 10.414 ( 2.201 -0.000 -0.000) 2.201 12.103 ( -11.869 0.000 0.000) 11.869 12.907 ( 8.932 -0.000 -0.000) 8.932 13.780 ( 4.154 -0.000 -0.000) 4.154 13.969 ( -0.628 0.000 0.000) 0.628 14.336 ( -5.788 0.000 0.000) 5.788 14.494 ( -11.378 0.000 0.000) 11.378 16.639 ( -5.184 0.000 0.000) 5.184 18.265 ( 6.765 -0.000 -0.000) 6.765 ======================= Grid point 23 (16/116) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 0.000 13.970 11.487) 18.086 1.044 ( 0.000 12.346 16.332) 20.473 1.865 ( 0.000 30.127 7.659) 31.085 2.363 ( 0.000 -3.272 1.754) 3.712 2.500 ( -0.000 -0.150 -8.315) 8.316 2.807 ( -0.000 -6.307 -5.087) 8.102 3.514 ( -0.000 -7.381 -6.586) 9.892 3.676 ( 0.000 -5.678 4.388) 7.176 4.326 ( 0.000 8.749 4.113) 9.668 4.523 ( -0.000 -18.591 -11.006) 21.604 5.317 ( 0.000 2.778 4.864) 5.602 5.570 ( -0.000 -0.073 -4.639) 4.639 6.450 ( 0.000 -14.733 1.663) 14.826 6.852 ( -0.000 -16.983 -13.208) 21.514 7.038 ( -0.000 -9.048 -1.707) 9.208 7.275 ( 0.000 2.840 4.080) 4.971 8.122 ( -0.000 -12.186 -8.406) 14.804 8.546 ( -0.000 12.160 1.126) 12.212 9.104 ( -0.000 -9.161 -5.591) 10.733 9.636 ( -0.000 9.759 -8.503) 12.943 10.211 ( 0.000 -7.595 1.981) 7.849 10.540 ( 0.000 -1.875 7.780) 8.003 12.711 ( 0.000 5.086 21.460) 22.055 12.804 ( 0.000 -11.285 1.302) 11.359 13.788 ( 0.000 0.121 1.378) 1.383 13.896 ( -0.000 -2.146 -4.128) 4.653 14.329 ( -0.000 6.327 -2.438) 6.781 14.453 ( -0.000 6.885 -3.175) 7.582 16.581 ( -0.000 10.285 -3.295) 10.800 18.176 ( -0.000 -6.263 -4.279) 7.585 ======================= Grid point 24 (17/116) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -0.225 10.624 11.848) 15.915 1.296 ( 2.412 14.963 9.556) 17.917 2.157 ( 4.070 2.605 -1.712) 5.127 2.330 ( 2.498 1.186 1.198) 3.014 2.541 ( 2.122 7.690 -1.093) 8.052 2.705 ( -0.439 -3.574 -5.432) 6.517 3.321 ( -5.978 -8.363 -6.809) 12.331 3.743 ( 9.200 -7.154 6.310) 13.253 4.253 ( 0.197 -18.065 -10.372) 20.832 4.461 ( 2.373 8.332 2.907) 9.138 5.296 ( -8.047 1.898 3.314) 8.907 5.524 ( -0.626 -2.507 -4.396) 5.099 6.382 ( -0.476 -9.107 4.212) 10.045 6.437 ( -2.557 -15.361 -8.809) 17.891 7.158 ( 13.793 -9.838 -3.273) 17.256 7.362 ( 3.908 0.759 0.390) 4.000 7.952 ( -3.455 -3.660 -3.488) 6.124 8.556 ( 6.012 -8.541 -17.326) 20.231 8.989 ( -13.024 5.171 8.253) 16.263 9.645 ( 1.826 5.133 -6.481) 8.466 10.212 ( 2.320 -1.721 1.290) 3.164 10.532 ( -4.271 -1.735 7.489) 8.794 12.585 ( -9.613 -5.332 8.467) 13.875 12.941 ( 1.928 -0.954 9.116) 9.366 13.717 ( -4.330 -1.107 -1.123) 4.608 13.927 ( 3.712 -1.940 -1.389) 4.412 14.316 ( -0.281 2.889 -4.480) 5.339 14.595 ( 8.665 3.509 -1.800) 9.520 16.691 ( 3.752 8.644 -1.373) 9.523 18.049 ( -3.978 -6.644 -4.674) 9.046 ======================= Grid point 25 (18/116) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 2.724 8.805 8.580) 12.592 1.530 ( 2.076 13.482 5.400) 14.671 2.118 ( -0.525 -4.942 1.002) 5.070 2.322 ( -0.585 -7.964 -3.619) 8.767 2.534 ( -2.882 -2.165 -4.898) 6.081 2.751 ( -4.669 7.104 -3.328) 9.129 3.183 ( 6.811 -0.389 -4.170) 7.996 3.871 ( 8.604 -13.738 1.244) 16.257 4.073 ( 8.025 -11.610 -4.067) 14.688 4.641 ( 4.743 9.606 4.501) 11.620 5.144 ( -12.841 1.358 1.690) 13.023 5.428 ( -4.087 -3.996 -3.964) 6.956 6.199 ( -0.899 -3.189 -1.539) 3.654 6.555 ( 15.983 -3.265 -1.803) 16.412 7.106 ( -4.198 -9.131 -5.611) 11.510 7.476 ( 9.256 0.421 0.052) 9.266 7.889 ( -1.987 -3.559 2.928) 5.018 8.459 ( 9.320 -12.935 -17.890) 23.963 8.838 ( -13.965 8.836 5.056) 17.282 9.776 ( 10.349 2.339 -0.750) 10.637 10.184 ( -7.423 1.182 1.150) 7.604 10.503 ( -1.712 -2.402 5.641) 6.366 12.466 ( -4.509 -5.559 7.560) 10.411 12.914 ( -7.557 -3.815 5.698) 10.204 13.655 ( 0.445 -1.738 -2.588) 3.149 13.887 ( -1.659 -5.103 -3.470) 6.390 14.374 ( 6.317 2.840 -3.514) 7.766 14.728 ( 4.672 1.210 -0.889) 4.907 16.864 ( 7.867 7.967 0.144) 11.197 17.853 ( -7.810 -6.254 -4.676) 11.044 ======================= Grid point 26 (19/116) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 3.941 7.479 5.963) 10.346 1.684 ( -0.702 9.498 3.249) 10.063 2.081 ( -1.517 -5.776 1.276) 6.107 2.186 ( -3.490 -5.407 -1.156) 6.538 2.445 ( -0.831 -0.154 -1.920) 2.098 2.569 ( -9.416 -1.042 -4.042) 10.299 3.420 ( 15.618 3.143 -5.793) 16.952 3.741 ( 4.872 -17.792 -9.091) 20.565 4.278 ( 14.931 -1.173 6.645) 16.385 4.795 ( -4.768 3.030 2.204) 6.065 4.976 ( -5.140 5.694 2.297) 8.008 5.255 ( -8.081 -4.196 -2.851) 9.541 6.254 ( 5.258 2.758 -0.454) 5.955 6.711 ( 4.748 3.660 -21.356) 22.181 6.969 ( -1.162 -2.277 14.851) 15.069 7.612 ( 4.262 5.314 -14.441) 15.967 7.837 ( -0.202 -8.184 14.918) 17.016 8.308 ( -2.011 -11.673 -2.950) 12.206 8.928 ( 14.237 6.131 -4.296) 16.085 9.878 ( -6.603 -2.132 1.019) 7.013 10.096 ( 1.593 2.583 0.496) 3.075 10.467 ( -3.395 -3.830 3.124) 5.996 12.427 ( 0.744 -4.522 4.924) 6.727 12.725 ( -10.421 -7.562 3.356) 13.306 13.649 ( 3.832 -3.819 -5.382) 7.631 13.793 ( 0.477 -4.807 -0.868) 4.907 14.499 ( 6.121 4.534 -3.183) 8.256 14.760 ( -0.910 0.147 -0.390) 1.001 17.114 ( 11.773 7.342 1.409) 13.946 17.607 ( -10.784 -5.163 -3.937) 12.588 ======================= Grid point 27 (20/116) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( -8.328 1.242 1.528) 8.558 1.707 ( -3.027 4.602 2.483) 6.042 2.019 ( -0.742 -2.532 -1.943) 3.276 2.088 ( 1.643 -2.186 0.666) 2.814 2.461 ( -0.034 2.202 0.290) 2.222 2.562 ( 7.599 4.968 4.417) 10.097 3.484 ( 4.559 -12.939 -11.527) 17.918 3.759 ( 13.171 -2.453 -2.665) 13.660 4.500 ( -10.875 -1.967 -0.697) 11.073 4.568 ( 1.766 1.726 1.650) 2.970 5.044 ( -7.380 -1.801 -0.996) 7.661 5.154 ( 6.430 5.025 3.717) 8.967 6.268 ( -4.122 1.891 -8.085) 9.270 6.723 ( 0.617 8.132 4.316) 9.227 7.059 ( 4.071 1.151 -7.531) 8.638 7.488 ( -7.230 3.895 -10.521) 13.346 7.970 ( 9.129 -8.284 10.927) 16.473 8.268 ( 7.140 -5.863 9.324) 13.126 9.256 ( 17.791 6.568 -5.764) 19.821 9.608 ( -18.185 -3.749 2.041) 18.679 10.190 ( 4.300 -1.100 -2.936) 5.322 10.368 ( -4.018 -3.664 2.058) 5.814 12.440 ( -0.783 -4.077 -0.745) 4.218 12.530 ( -1.113 -7.135 3.772) 8.147 13.621 ( 3.839 -5.413 -5.222) 8.444 13.829 ( 4.956 -0.769 2.107) 5.440 14.615 ( 4.277 4.559 -3.133) 6.992 14.708 ( -4.553 0.081 0.172) 4.557 17.341 ( -11.085 -3.198 -2.521) 11.809 17.414 ( 12.649 5.170 1.948) 13.803 ======================= Grid point 28 (21/116) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( -13.528 -2.719 -0.388) 13.804 1.652 ( -10.970 2.084 1.408) 11.255 1.976 ( 3.758 -0.900 -1.480) 4.138 2.216 ( 9.912 0.798 -0.389) 9.952 2.574 ( 6.123 3.693 2.165) 7.471 2.803 ( 7.293 6.391 5.964) 11.385 3.323 ( -0.605 -11.361 -7.180) 13.454 3.880 ( -1.777 -0.181 -2.811) 3.330 4.192 ( -4.761 -3.195 -2.240) 6.156 4.712 ( 1.727 2.008 -0.192) 2.656 4.915 ( -2.168 -1.052 1.458) 2.816 5.351 ( 8.401 2.985 1.288) 9.008 6.162 ( -5.138 3.476 -2.377) 6.644 6.722 ( -8.036 -1.381 0.004) 8.154 7.122 ( 8.937 1.599 -8.279) 12.287 7.423 ( 0.813 4.247 -1.857) 4.706 8.093 ( 6.231 -4.089 6.134) 9.652 8.482 ( 9.727 0.153 9.226) 13.407 9.256 ( -14.378 -3.483 0.329) 14.798 9.531 ( 8.087 2.474 -4.563) 9.609 10.170 ( -2.763 2.794 2.082) 4.447 10.325 ( 2.493 -5.341 -3.177) 6.695 12.315 ( -2.635 -5.525 -0.676) 6.159 12.606 ( 7.382 -0.494 0.391) 7.409 13.627 ( 4.184 -2.618 -1.607) 5.190 13.925 ( 4.587 0.118 1.061) 4.710 14.593 ( -6.213 0.311 -0.431) 6.236 14.712 ( 2.106 2.253 -1.175) 3.300 17.099 ( -11.800 -1.854 -0.831) 11.974 17.699 ( 13.643 2.875 1.335) 14.007 ======================= Grid point 29 (22/116) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -15.267 0.000 0.000) 15.267 1.412 ( -17.536 0.000 0.000) 17.536 2.108 ( 10.216 -0.000 -0.000) 10.216 2.389 ( 9.466 -0.000 -0.000) 9.466 2.674 ( -4.766 0.000 0.000) 4.766 2.802 ( -9.652 0.000 0.000) 9.652 3.295 ( 8.658 -0.000 -0.000) 8.658 3.737 ( -4.940 0.000 0.000) 4.940 4.269 ( 8.160 -0.000 -0.000) 8.160 4.641 ( -5.703 0.000 0.000) 5.703 5.002 ( 7.723 -0.000 -0.000) 7.723 5.502 ( 6.978 -0.000 -0.000) 6.978 6.152 ( 2.932 -0.000 -0.000) 2.932 6.603 ( -1.104 0.000 0.000) 1.104 7.149 ( -2.189 0.000 0.000) 2.189 7.587 ( 13.855 -0.000 -0.000) 13.855 8.137 ( -2.233 0.000 0.000) 2.233 8.591 ( -3.822 0.000 0.000) 3.822 9.149 ( 6.824 -0.000 -0.000) 6.824 9.556 ( -2.265 0.000 0.000) 2.265 10.221 ( -0.694 0.000 0.000) 0.694 10.296 ( 3.928 -0.000 -0.000) 3.928 12.263 ( -0.218 0.000 0.000) 0.218 12.719 ( 5.240 -0.000 -0.000) 5.240 13.676 ( 3.273 -0.000 -0.000) 3.273 13.982 ( 1.369 -0.000 -0.000) 1.369 14.492 ( -5.099 0.000 0.000) 5.099 14.725 ( -1.779 0.000 0.000) 1.779 16.901 ( -10.100 0.000 0.000) 10.100 17.938 ( 12.134 -0.000 -0.000) 12.134 ======================= Grid point 34 (23/116) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 0.000 11.467 7.594) 13.753 1.466 ( 0.000 9.323 14.227) 17.010 2.107 ( -0.000 -2.260 -5.374) 5.830 2.261 ( 0.000 -7.188 0.011) 7.188 2.615 ( -0.000 -6.387 -4.849) 8.019 2.676 ( -0.000 19.620 -0.588) 19.629 3.231 ( -0.000 -10.707 -7.739) 13.211 3.637 ( 0.000 -6.314 7.562) 9.851 3.966 ( -0.000 -19.753 -13.662) 24.017 4.570 ( 0.000 9.448 5.151) 10.761 5.400 ( 0.000 -0.313 4.123) 4.135 5.455 ( -0.000 -5.628 -4.008) 6.909 6.218 ( 0.000 -11.061 5.668) 12.429 6.322 ( -0.000 -15.695 -12.522) 20.078 6.952 ( 0.000 -0.782 0.917) 1.205 7.348 ( 0.000 -2.215 1.993) 2.979 7.950 ( -0.000 0.123 -0.007) 0.123 8.157 ( -0.000 -23.224 -25.884) 34.776 9.276 ( 0.000 11.612 13.431) 17.754 9.653 ( -0.000 5.877 -10.707) 12.214 10.178 ( 0.000 0.368 2.069) 2.102 10.604 ( 0.000 -1.982 6.368) 6.669 12.683 ( 0.000 -4.282 4.316) 6.080 12.984 ( 0.000 1.541 9.468) 9.593 13.745 ( -0.000 -5.622 -7.339) 9.245 13.838 ( 0.000 0.175 4.867) 4.870 14.384 ( -0.000 2.544 -2.596) 3.635 14.451 ( -0.000 -1.354 -4.569) 4.765 16.733 ( -0.000 7.641 -0.637) 7.668 17.988 ( -0.000 -6.394 -4.390) 7.756 ======================= Grid point 35 (24/116) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -1.206 7.602 6.893) 10.332 1.666 ( 1.815 9.672 7.847) 12.586 2.059 ( 1.853 -3.798 -1.213) 4.396 2.219 ( 1.665 -6.416 -1.001) 6.704 2.505 ( -1.546 -4.966 -5.000) 7.215 2.859 ( 0.513 12.525 -3.839) 13.110 3.065 ( -0.076 -7.138 -5.327) 8.907 3.620 ( 1.185 -14.972 -3.454) 15.411 3.795 ( 9.898 -8.907 -1.274) 13.377 4.709 ( 1.938 8.494 5.239) 10.166 5.343 ( -7.194 -1.389 2.389) 7.706 5.393 ( -0.025 -3.889 -2.428) 4.584 6.098 ( 1.307 -7.699 -9.185) 12.056 6.291 ( 10.584 -5.835 7.176) 14.056 7.012 ( 3.955 -2.727 0.168) 4.807 7.330 ( 3.439 -5.121 -1.322) 6.309 7.851 ( 9.564 -21.356 -15.094) 27.846 7.977 ( 2.508 2.034 -5.663) 6.519 9.301 ( -18.791 8.232 5.467) 21.231 9.675 ( 5.596 6.161 -2.832) 8.791 10.235 ( 1.773 1.937 0.654) 2.706 10.584 ( -4.002 -2.082 5.384) 7.024 12.609 ( -8.369 -1.052 7.029) 10.979 13.018 ( -3.547 -1.496 4.488) 5.912 13.605 ( -1.332 -5.814 -6.789) 9.037 13.868 ( -2.471 -2.952 0.721) 3.917 14.290 ( 1.045 0.353 -3.057) 3.250 14.584 ( 10.764 -1.047 -2.379) 11.074 16.833 ( 4.187 6.385 0.073) 7.636 17.867 ( -4.024 -5.428 -3.850) 7.776 ======================= Grid point 36 (25/116) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 2.807 5.797 6.215) 8.950 1.799 ( 0.183 7.292 2.572) 7.734 2.064 ( -1.033 -3.914 0.903) 4.148 2.158 ( 0.206 -3.345 0.198) 3.357 2.419 ( -0.155 -2.513 -3.722) 4.493 2.725 ( -12.192 -0.967 -4.157) 12.917 3.175 ( 11.860 2.379 -4.072) 12.763 3.442 ( 3.556 -14.294 -8.775) 17.145 4.016 ( 17.487 -2.484 5.281) 18.435 4.855 ( 2.629 5.124 3.811) 6.906 5.196 ( -11.312 1.662 2.052) 11.616 5.307 ( -4.420 -2.988 -2.638) 5.952 6.114 ( 10.104 -2.383 -4.334) 11.250 6.483 ( 8.521 4.410 -6.466) 11.570 7.038 ( 4.020 -6.796 13.661) 15.778 7.408 ( 13.482 -4.463 -5.100) 15.090 7.815 ( 9.777 -12.554 -0.085) 15.912 8.003 ( 5.091 1.065 -14.256) 15.175 9.026 ( -17.543 3.619 2.182) 18.045 9.847 ( 6.415 4.478 0.461) 7.837 10.219 ( -6.267 1.399 0.042) 6.422 10.524 ( -4.156 -2.256 4.133) 6.280 12.507 ( -7.765 -0.377 6.715) 10.273 12.877 ( -11.666 -4.587 1.921) 12.682 13.506 ( 2.043 -6.202 -7.368) 9.846 13.759 ( -2.653 -3.029 -0.498) 4.058 14.390 ( 8.188 2.083 -1.637) 8.606 14.708 ( 6.078 -1.097 -1.275) 6.306 17.005 ( 8.982 5.102 0.695) 10.354 17.698 ( -7.727 -3.829 -2.925) 9.106 ======================= Grid point 37 (26/116) ======================= q-point: ( 0.60 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 1.357 4.910 4.561) 6.837 1.848 ( -5.061 3.182 0.682) 6.017 1.939 ( -0.585 -4.584 -2.247) 5.138 2.136 ( -4.483 -1.809 1.014) 4.939 2.448 ( 6.085 1.266 0.215) 6.220 2.545 ( -4.085 0.701 -0.242) 4.152 3.237 ( 3.765 -7.302 -7.106) 10.863 3.485 ( 14.031 -1.479 -2.071) 14.260 4.335 ( 16.493 0.026 2.583) 16.694 4.829 ( -14.093 0.219 0.130) 14.096 5.104 ( -1.314 2.387 0.935) 2.880 5.182 ( -4.841 -0.706 0.048) 4.892 6.224 ( 4.871 -1.542 -2.773) 5.814 6.602 ( 10.451 5.919 -8.635) 14.793 7.156 ( -1.493 -1.765 11.846) 12.069 7.585 ( 3.270 7.200 -7.303) 10.764 7.831 ( -0.030 -10.847 12.181) 16.310 8.010 ( 15.326 -3.363 -11.768) 19.613 8.981 ( 9.943 1.227 0.004) 10.019 9.873 ( -10.220 0.304 0.164) 10.226 10.134 ( -0.970 1.138 0.046) 1.496 10.442 ( -5.563 -1.937 1.676) 6.125 12.448 ( -2.640 0.622 2.921) 3.986 12.607 ( -12.957 -5.795 0.504) 14.203 13.468 ( 4.420 -3.745 -4.275) 7.200 13.755 ( 3.435 -0.728 0.678) 3.576 14.534 ( 7.097 1.964 -1.338) 7.485 14.747 ( 0.200 -0.490 -0.348) 0.634 17.236 ( 12.488 2.975 0.720) 12.858 17.498 ( -10.462 -1.940 -1.498) 10.745 ======================= Grid point 38 (27/116) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( -12.547 0.000 0.000) 12.547 1.791 ( -4.195 0.000 0.000) 4.195 1.983 ( -1.705 0.000 0.000) 1.705 2.069 ( 4.536 -0.000 -0.000) 4.536 2.516 ( 3.178 -0.000 -0.000) 3.178 2.674 ( 12.393 -0.000 -0.000) 12.393 3.214 ( 2.084 -0.000 -0.000) 2.084 3.719 ( 13.967 -0.000 -0.000) 13.967 4.460 ( -18.515 0.000 0.000) 18.515 4.609 ( 6.883 -0.000 -0.000) 6.883 5.018 ( -7.668 0.000 0.000) 7.668 5.237 ( 6.955 -0.000 -0.000) 6.955 6.222 ( -1.632 0.000 0.000) 1.632 6.828 ( 10.775 -0.000 -0.000) 10.775 7.030 ( -12.516 0.000 0.000) 12.516 7.476 ( -6.288 0.000 0.000) 6.288 7.943 ( 9.782 -0.000 -0.000) 9.782 8.274 ( 16.995 -0.000 -0.000) 16.995 9.273 ( 18.765 -0.000 -0.000) 18.765 9.582 ( -20.354 0.000 0.000) 20.354 10.171 ( 2.857 -0.000 -0.000) 2.857 10.335 ( -5.828 0.000 0.000) 5.828 12.382 ( -8.580 0.000 0.000) 8.580 12.488 ( 4.912 -0.000 -0.000) 4.912 13.522 ( 5.369 -0.000 -0.000) 5.369 13.838 ( 5.644 -0.000 -0.000) 5.644 14.639 ( 3.930 -0.000 -0.000) 3.930 14.708 ( -3.472 0.000 0.000) 3.472 17.289 ( -11.763 0.000 0.000) 11.763 17.483 ( 13.800 -0.000 -0.000) 13.800 ======================= Grid point 45 (28/116) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 0.000 4.015 0.921) 4.120 1.761 ( 0.000 3.844 8.234) 9.087 2.010 ( -0.000 -0.341 -0.422) 0.543 2.152 ( 0.000 -3.689 2.256) 4.324 2.429 ( -0.000 -5.525 -4.869) 7.365 2.937 ( -0.000 9.561 -3.891) 10.322 2.950 ( -0.000 -7.872 -3.934) 8.800 3.455 ( -0.000 -13.327 -11.029) 17.299 3.646 ( 0.000 -2.912 6.829) 7.424 4.800 ( 0.000 6.420 4.125) 7.631 5.294 ( -0.000 -5.586 -1.081) 5.689 5.440 ( 0.000 -0.576 3.857) 3.900 5.946 ( -0.000 -8.286 -8.140) 11.615 6.206 ( 0.000 -2.303 11.656) 11.881 6.971 ( -0.000 0.712 -2.134) 2.250 7.273 ( -0.000 -3.390 -2.111) 3.993 7.319 ( -0.000 -21.997 -23.279) 32.028 8.042 ( 0.000 3.125 4.896) 5.808 9.598 ( -0.000 2.126 -7.931) 8.211 9.641 ( 0.000 8.604 8.387) 12.016 10.240 ( 0.000 2.596 1.380) 2.940 10.629 ( 0.000 -1.678 2.972) 3.413 12.749 ( 0.000 2.631 6.641) 7.143 13.064 ( 0.000 -0.536 2.756) 2.808 13.483 ( -0.000 -8.599 -9.434) 12.765 13.902 ( 0.000 -0.066 3.774) 3.775 14.327 ( -0.000 -4.018 -3.313) 5.208 14.368 ( -0.000 -0.088 -2.348) 2.350 16.850 ( -0.000 4.327 0.108) 4.329 17.832 ( -0.000 -4.038 -2.751) 4.886 ======================= Grid point 46 (29/116) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 2.094 1.493 1.035) 2.772 1.839 ( 1.444 1.284 2.230) 2.950 2.032 ( 1.946 0.114 0.959) 2.172 2.171 ( -0.643 0.410 2.999) 3.094 2.353 ( 0.944 -3.490 -4.068) 5.443 2.848 ( -4.969 -2.181 -2.317) 5.901 3.028 ( 5.991 3.328 -2.109) 7.170 3.262 ( -1.709 -7.990 -5.557) 9.881 3.762 ( 11.559 -1.635 3.370) 12.151 4.882 ( 1.399 3.096 2.325) 4.117 5.279 ( 1.479 -2.036 -0.569) 2.580 5.397 ( -7.059 0.409 1.862) 7.312 5.886 ( 6.867 -3.550 -4.190) 8.793 6.407 ( 9.808 4.665 11.525) 15.836 6.871 ( 4.953 -13.163 -9.832) 17.160 7.122 ( 5.357 -2.680 -4.882) 7.727 7.397 ( 15.811 -3.279 -5.189) 16.961 8.063 ( -3.789 1.847 2.785) 5.052 9.394 ( -18.162 1.378 -1.600) 18.285 9.800 ( 4.775 4.027 1.842) 6.512 10.280 ( 0.001 1.284 0.397) 1.344 10.600 ( -3.408 -0.960 1.783) 3.964 12.726 ( -10.068 2.392 5.476) 11.708 13.020 ( -6.534 -1.050 0.541) 6.640 13.364 ( 1.975 -6.017 -6.255) 8.901 13.835 ( -8.145 -1.263 0.485) 8.257 14.268 ( 5.060 0.115 -0.684) 5.107 14.527 ( 11.934 -1.247 -1.290) 12.069 16.925 ( 4.912 2.385 0.209) 5.464 17.753 ( -3.986 -2.107 -1.490) 4.749 ======================= Grid point 47 (30/116) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 6.191 -0.000 -0.000) 6.191 1.866 ( 0.184 -0.000 -0.000) 0.184 2.032 ( -5.674 0.000 0.000) 5.674 2.153 ( 0.404 -0.000 -0.000) 0.404 2.363 ( 3.242 -0.000 -0.000) 3.242 2.684 ( -10.727 0.000 0.000) 10.727 3.134 ( 2.868 -0.000 -0.000) 2.868 3.253 ( 9.975 -0.000 -0.000) 9.975 4.035 ( 18.651 -0.000 -0.000) 18.651 4.929 ( 0.669 -0.000 -0.000) 0.669 5.238 ( -9.205 0.000 0.000) 9.205 5.256 ( -5.230 0.000 0.000) 5.230 6.042 ( 12.726 -0.000 -0.000) 12.726 6.526 ( -0.365 0.000 0.000) 0.365 7.091 ( 18.775 -0.000 -0.000) 18.775 7.238 ( 18.740 -0.000 -0.000) 18.740 7.652 ( 17.309 -0.000 -0.000) 17.309 7.979 ( -8.458 0.000 0.000) 8.458 9.067 ( -16.793 0.000 0.000) 16.793 9.905 ( 3.962 -0.000 -0.000) 3.962 10.234 ( -6.284 0.000 0.000) 6.284 10.529 ( -4.885 0.000 0.000) 4.885 12.575 ( -9.619 0.000 0.000) 9.619 12.827 ( -14.369 0.000 0.000) 14.369 13.362 ( 3.573 -0.000 -0.000) 3.573 13.733 ( -1.895 0.000 0.000) 1.895 14.402 ( 8.742 -0.000 -0.000) 8.742 14.682 ( 6.900 -0.000 -0.000) 6.900 17.062 ( 9.556 -0.000 -0.000) 9.556 17.638 ( -7.650 0.000 0.000) 7.650 ======================= Grid point 58 (31/116) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 0.000 0.000 0.000) 0.000 1.834 ( 0.000 0.000 0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 2.173 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.852 ( 0.000 0.000 0.000) 0.000 2.993 ( -0.000 0.000 -0.000) 0.000 3.231 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 5.234 ( 0.000 0.000 0.000) 0.000 5.471 ( 0.000 0.000 0.000) 0.000 5.799 ( 0.000 0.000 0.000) 0.000 6.375 ( -0.000 0.000 -0.000) 0.000 6.703 ( 0.000 0.000 0.000) 0.000 7.072 ( -0.000 -0.000 -0.000) 0.000 7.218 ( 0.000 0.000 0.000) 0.000 8.119 ( -0.000 0.000 0.000) 0.000 9.557 ( 0.000 0.000 0.000) 0.000 9.789 ( 0.000 0.000 0.000) 0.000 10.281 ( 0.000 0.000 0.000) 0.000 10.631 ( -0.000 0.000 -0.000) 0.000 12.872 ( 0.000 0.000 0.000) 0.000 13.073 ( 0.000 0.000 0.000) 0.000 13.275 ( 0.000 0.000 0.000) 0.000 13.928 ( 0.000 0.000 0.000) 0.000 14.259 ( -0.000 0.000 -0.000) 0.000 14.346 ( 0.000 0.000 0.000) 0.000 16.894 ( 0.000 0.000 0.000) 0.000 17.771 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 116 (32/116) ======================= q-point: ( 0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 0.000 -0.000 21.588) 21.588 0.442 ( 0.000 -0.000 21.588) 21.588 0.728 ( 0.000 -0.000 34.513) 34.513 2.361 ( 0.000 -0.000 3.294) 3.294 2.361 ( 0.000 -0.000 3.294) 3.294 2.988 ( -0.000 0.000 -5.315) 5.315 3.749 ( 0.000 -0.000 1.151) 1.151 3.749 ( 0.000 -0.000 1.151) 1.151 4.081 ( -0.000 0.000 -1.327) 1.327 5.088 ( -0.000 0.000 -1.515) 1.515 5.088 ( -0.000 0.000 -1.515) 1.515 5.549 ( -0.000 0.000 -5.991) 5.991 6.681 ( -0.000 0.000 -7.505) 7.505 6.681 ( -0.000 0.000 -7.505) 7.505 7.526 ( -0.000 0.000 -1.035) 1.035 7.992 ( 0.000 -0.000 12.259) 12.259 7.992 ( 0.000 -0.000 12.259) 12.259 8.492 ( -0.000 0.000 -12.319) 12.319 9.307 ( -0.000 0.000 -4.469) 4.469 9.307 ( -0.000 0.000 -4.469) 4.469 10.566 ( 0.000 -0.000 1.539) 1.539 10.566 ( 0.000 -0.000 1.539) 1.539 13.106 ( 0.000 -0.000 10.331) 10.331 13.187 ( 0.000 -0.000 2.057) 2.057 13.187 ( 0.000 -0.000 2.057) 2.057 13.980 ( 0.000 -0.000 0.475) 0.475 14.150 ( -0.000 0.000 -2.459) 2.459 14.150 ( -0.000 0.000 -2.459) 2.459 16.038 ( 0.000 -0.000 5.990) 5.990 18.340 ( -0.000 0.000 -4.077) 4.077 ======================= Grid point 117 (33/116) ======================= q-point: ( 0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 5.451 3.147 17.004) 18.132 0.793 ( 7.598 4.387 20.508) 22.306 1.309 ( 26.595 15.355 22.148) 37.863 2.361 ( -1.157 -0.668 1.610) 2.092 2.548 ( 8.044 4.644 -6.590) 11.389 2.906 ( -3.558 -2.054 -6.626) 7.797 3.620 ( -6.804 -3.928 -3.270) 8.510 3.860 ( 4.136 2.388 6.114) 7.758 4.091 ( 1.456 0.841 1.383) 2.177 4.971 ( -4.262 -2.461 -6.845) 8.430 5.093 ( -3.291 -1.900 0.653) 3.856 5.540 ( 2.297 1.326 -6.161) 6.708 6.546 ( -6.037 -3.486 -5.327) 8.774 6.832 ( 8.453 4.880 -7.013) 12.019 7.420 ( -5.253 -3.033 -0.111) 6.067 7.825 ( -6.920 -3.995 3.296) 8.643 8.063 ( -0.844 -0.487 6.673) 6.744 8.428 ( -7.664 -4.425 -9.037) 12.649 9.182 ( -4.935 -2.849 -6.689) 8.787 9.401 ( 7.955 4.593 -0.967) 9.237 10.465 ( -3.503 -2.022 1.227) 4.226 10.534 ( -6.525 -3.767 3.764) 8.422 12.654 ( -11.810 -6.818 26.528) 29.828 13.115 ( -7.749 -4.474 3.957) 9.784 13.664 ( 7.459 4.306 -5.205) 10.063 13.952 ( -0.643 -0.371 -1.399) 1.584 14.159 ( 5.801 3.349 -5.287) 8.533 14.329 ( 11.725 6.770 -0.330) 13.543 16.320 ( 13.892 8.021 -2.549) 16.242 18.269 ( -3.469 -2.003 -5.389) 6.715 ======================= Grid point 118 (34/116) ======================= q-point: ( 0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 12.194 7.040 11.678) 18.293 1.088 ( 7.901 4.562 14.692) 17.294 2.034 ( 25.345 14.633 12.051) 31.650 2.311 ( -3.580 -2.067 -1.618) 4.439 2.592 ( 0.256 0.148 -4.782) 4.791 2.745 ( -6.281 -3.626 -7.147) 10.182 3.402 ( -9.155 -5.286 -5.196) 11.779 4.019 ( 4.716 2.723 11.010) 12.283 4.198 ( 6.947 4.011 2.642) 8.445 4.803 ( -4.916 -2.838 -11.417) 12.751 4.977 ( -6.834 -3.945 0.853) 7.937 5.531 ( -0.409 -0.236 -5.046) 5.068 6.381 ( -7.102 -4.101 3.641) 8.973 6.849 ( -1.462 -0.844 -6.993) 7.194 7.366 ( 1.409 0.814 -1.042) 1.932 7.666 ( -11.529 -6.656 -14.101) 19.392 8.019 ( -4.271 -2.466 -0.240) 4.938 8.249 ( -0.157 -0.091 10.435) 10.437 9.026 ( -3.711 -2.142 -10.146) 11.013 9.630 ( 10.955 6.325 2.579) 12.910 10.350 ( -11.831 -6.831 5.494) 14.725 10.461 ( 2.185 1.262 -0.813) 2.651 12.676 ( -2.814 -1.625 17.157) 17.462 12.953 ( -8.553 -4.938 5.205) 11.164 13.698 ( 0.471 0.272 -0.981) 1.122 13.937 ( 0.143 0.082 -2.434) 2.440 14.281 ( 6.895 3.981 -5.721) 9.804 14.575 ( 8.909 5.144 0.315) 10.292 16.568 ( 10.122 5.844 -0.892) 11.722 18.111 ( -6.965 -4.021 -6.526) 10.357 ======================= Grid point 119 (35/116) ======================= q-point: ( 0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 11.930 6.888 7.337) 15.608 1.344 ( 7.361 4.250 9.314) 12.610 2.198 ( -4.201 -2.425 -0.883) 4.931 2.453 ( 0.536 0.310 -1.672) 1.783 2.541 ( -7.053 -4.072 -7.089) 10.797 2.562 ( 2.571 1.485 0.664) 3.042 3.252 ( 3.316 1.915 -4.460) 5.878 4.204 ( 3.575 2.064 13.414) 14.035 4.415 ( 8.045 4.645 3.830) 10.049 4.618 ( -1.686 -0.973 -14.062) 14.196 4.812 ( -7.981 -4.608 0.916) 9.262 5.437 ( -5.175 -2.988 -4.575) 7.526 6.310 ( -3.932 -2.270 13.335) 14.086 6.726 ( -3.165 -1.827 -16.397) 16.799 7.221 ( -14.912 -8.609 -8.061) 19.012 7.452 ( 7.615 4.397 -9.582) 13.005 7.917 ( -4.004 -2.312 4.181) 6.234 8.462 ( 4.872 2.813 17.201) 18.098 8.893 ( 0.750 0.433 -14.568) 14.594 9.894 ( 9.381 5.416 1.477) 10.932 10.109 ( -11.717 -6.765 7.652) 15.543 10.508 ( 1.945 1.123 -2.402) 3.288 12.696 ( -3.427 -1.978 9.033) 9.861 12.815 ( -6.672 -3.852 5.221) 9.306 13.719 ( 2.121 1.225 -1.144) 2.703 13.917 ( -0.520 -0.300 -2.296) 2.373 14.372 ( 4.589 2.649 -5.548) 7.672 14.710 ( 2.772 1.600 -0.011) 3.201 16.804 ( 11.132 6.427 1.439) 12.934 17.872 ( -9.863 -5.694 -7.090) 13.415 ======================= Grid point 120 (36/116) ======================= q-point: ( 0.50 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 6.920 3.995 4.300) 9.073 1.525 ( 3.426 1.978 5.623) 6.875 2.153 ( -2.009 -1.160 1.771) 2.919 2.289 ( -8.681 -5.012 -1.136) 10.088 2.384 ( -0.704 -0.406 -3.248) 3.348 2.516 ( -4.821 -2.783 -2.246) 6.003 3.490 ( 16.288 9.404 -8.078) 20.469 4.292 ( -5.051 -2.916 8.625) 10.412 4.358 ( -3.161 -1.825 -15.062) 15.498 4.665 ( -4.453 -2.571 3.222) 6.068 4.785 ( 12.867 7.429 4.343) 15.479 5.246 ( -8.921 -5.151 -2.561) 10.615 6.376 ( 0.374 0.216 16.289) 16.295 6.423 ( -12.013 -6.936 -15.737) 20.978 7.053 ( 4.577 2.643 -11.431) 12.594 7.454 ( 2.027 1.170 -23.735) 23.850 8.015 ( 5.423 3.131 20.441) 21.378 8.507 ( -9.634 -5.562 14.517) 18.289 8.977 ( 13.059 7.540 -10.356) 18.293 9.793 ( -12.611 -7.281 2.425) 14.763 10.195 ( 8.941 5.162 3.241) 10.822 10.479 ( -3.225 -1.862 -3.486) 5.101 12.657 ( -3.542 -2.045 4.134) 5.816 12.719 ( -4.697 -2.712 4.154) 6.831 13.769 ( 3.100 1.790 -2.231) 4.217 13.888 ( -0.919 -0.531 -1.068) 1.506 14.433 ( 4.810 2.777 -5.966) 8.151 14.708 ( -2.354 -1.359 -0.581) 2.780 17.099 ( 13.386 7.729 3.338) 15.813 17.582 ( -11.407 -6.586 -6.481) 14.680 ======================= Grid point 121 (37/116) ======================= q-point: (-0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( -3.579 -2.066 4.007) 5.756 1.601 ( 0.089 0.052 4.533) 4.534 2.086 ( 0.934 0.539 -3.201) 3.378 2.122 ( -4.973 -2.871 -3.019) 6.487 2.446 ( 0.739 0.427 1.727) 1.927 2.521 ( 8.626 4.980 5.936) 11.595 3.728 ( 9.611 5.549 -14.171) 17.999 4.042 ( -17.602 -10.162 -0.792) 20.340 4.243 ( 3.865 2.231 -15.958) 16.570 4.663 ( -1.298 -0.749 5.814) 6.004 5.049 ( -7.067 -4.080 3.105) 8.732 5.100 ( 11.573 6.682 3.957) 13.937 6.094 ( -8.004 -4.621 -9.177) 13.024 6.523 ( 4.312 2.489 10.358) 11.492 7.142 ( 9.229 5.329 -15.961) 19.192 7.309 ( -0.536 -0.310 -19.004) 19.014 8.317 ( 6.088 3.515 21.450) 22.572 8.371 ( -7.901 -4.561 11.241) 14.477 9.211 ( 11.601 6.698 -7.591) 15.397 9.531 ( -10.953 -6.324 2.943) 12.985 10.318 ( -8.459 -4.884 -3.075) 10.240 10.381 ( 6.618 3.821 -1.892) 7.873 12.607 ( -2.068 -1.194 0.817) 2.524 12.654 ( -3.421 -1.975 3.321) 5.160 13.824 ( 3.232 1.866 -2.457) 4.468 13.860 ( -1.540 -0.889 0.339) 1.810 14.521 ( 6.298 3.636 -5.833) 9.322 14.623 ( -4.061 -2.345 -0.919) 4.778 17.284 ( -11.289 -6.518 -4.627) 13.832 17.439 ( 14.033 8.102 4.049) 16.702 ======================= Grid point 122 (38/116) ======================= q-point: (-0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( -12.186 -7.035 1.086) 14.113 1.472 ( -11.555 -6.671 1.822) 13.466 2.095 ( 4.922 2.841 -0.013) 5.683 2.234 ( 11.089 6.402 -2.999) 13.151 2.553 ( 6.044 3.490 2.045) 7.273 2.735 ( 3.330 1.923 7.542) 8.465 3.585 ( -18.462 -10.659 -2.203) 21.432 3.735 ( 1.999 1.154 -15.745) 15.914 4.328 ( 11.297 6.522 -14.177) 19.265 4.589 ( -7.496 -4.328 2.469) 9.001 5.022 ( 0.193 0.111 9.154) 9.157 5.341 ( 8.729 5.040 0.030) 10.079 5.978 ( 1.184 0.684 -1.950) 2.382 6.694 ( 7.564 4.367 -1.845) 8.927 7.184 ( 3.254 1.879 -14.790) 15.260 7.223 ( 2.641 1.525 -8.867) 9.377 8.355 ( -1.003 -0.579 12.982) 13.034 8.470 ( -3.858 -2.227 11.035) 11.901 9.369 ( 8.444 4.875 -14.050) 17.102 9.412 ( -2.395 -1.383 11.060) 11.400 10.107 ( -7.927 -4.577 0.687) 9.179 10.461 ( 2.796 1.614 -5.249) 6.163 12.588 ( 0.907 0.524 -1.473) 1.807 12.596 ( -4.299 -2.482 3.571) 6.115 13.814 ( -2.828 -1.633 0.878) 3.381 13.884 ( 3.273 1.890 -2.132) 4.339 14.536 ( -2.944 -1.699 -0.822) 3.497 14.614 ( 4.478 2.585 -4.952) 7.160 17.021 ( -9.798 -5.657 -2.344) 11.554 17.769 ( 12.585 7.266 3.272) 14.896 ======================= Grid point 123 (39/116) ======================= q-point: (-0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -15.702 -9.065 2.540) 18.308 1.174 ( -15.154 -8.749 1.723) 17.583 2.254 ( 5.973 3.448 0.947) 6.961 2.359 ( -7.953 -4.592 -5.216) 10.561 2.616 ( -7.503 -4.332 2.012) 8.895 2.713 ( 7.310 4.220 0.391) 8.450 3.430 ( 4.345 2.509 4.379) 6.660 3.677 ( 1.869 1.079 -12.050) 12.242 4.408 ( -9.309 -5.375 2.819) 11.113 4.517 ( 12.957 7.480 -12.464) 19.473 5.112 ( 1.270 0.733 9.388) 9.502 5.520 ( 7.048 4.069 -0.042) 8.138 6.102 ( 9.695 5.597 1.214) 11.260 6.793 ( 4.019 2.321 -6.918) 8.331 7.127 ( 0.687 0.397 -10.696) 10.725 7.362 ( 13.569 7.834 -7.269) 17.272 8.344 ( -7.081 -4.088 -1.102) 8.250 8.426 ( -3.478 -2.008 15.396) 15.911 9.397 ( 5.133 2.963 -20.664) 21.497 9.530 ( 1.378 0.796 18.898) 18.965 10.034 ( 0.754 0.435 3.853) 3.950 10.454 ( 0.282 0.163 -5.212) 5.222 12.483 ( -8.836 -5.101 5.679) 11.677 12.645 ( 5.511 3.182 -2.212) 6.737 13.764 ( -1.527 -0.881 1.112) 2.084 13.935 ( 2.243 1.295 -1.901) 3.213 14.469 ( -2.964 -1.711 -0.794) 3.514 14.629 ( -1.005 -0.580 -3.766) 3.941 16.814 ( -7.526 -4.345 -0.897) 8.736 18.039 ( 9.776 5.644 1.451) 11.382 ======================= Grid point 124 (40/116) ======================= q-point: (-0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -14.575 -8.415 9.505) 19.328 0.835 ( -16.425 -9.483 5.557) 19.763 1.753 ( -34.148 -19.715 1.898) 39.476 2.334 ( 1.165 0.672 0.850) 1.591 2.675 ( 5.949 3.435 -6.458) 9.428 2.874 ( 6.612 3.817 -1.295) 7.744 3.616 ( 7.116 4.109 2.505) 8.591 3.662 ( 2.543 1.468 -7.631) 8.176 4.230 ( -8.219 -4.745 4.937) 10.698 4.734 ( 12.609 7.280 -9.611) 17.446 5.183 ( -0.387 -0.223 7.741) 7.753 5.623 ( 1.816 1.049 -0.714) 2.216 6.412 ( 14.887 8.595 2.256) 17.337 6.855 ( 3.900 2.252 3.768) 5.872 7.127 ( 5.817 3.358 -6.964) 9.675 7.551 ( 6.755 3.900 -21.711) 23.070 8.310 ( 9.324 5.383 -4.964) 11.855 8.345 ( -12.038 -6.950 13.187) 19.160 9.366 ( 2.810 1.622 -14.183) 14.550 9.631 ( -3.478 -2.008 11.929) 12.586 10.176 ( 9.496 5.482 0.539) 10.978 10.436 ( 0.405 0.234 -0.193) 0.506 12.290 ( -12.727 -7.348 14.218) 20.448 12.807 ( 9.670 5.583 -1.500) 11.266 13.777 ( 1.983 1.145 0.828) 2.434 13.955 ( 0.727 0.420 -1.733) 1.926 14.373 ( -5.114 -2.952 -1.508) 6.095 14.512 ( -7.222 -4.169 -2.610) 8.738 16.660 ( -5.620 -3.245 -2.563) 6.978 18.226 ( 6.519 3.764 -0.675) 7.557 ======================= Grid point 127 (41/116) ======================= q-point: ( 0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 0.000 13.626 15.080) 20.324 0.932 ( 0.000 11.572 19.605) 22.766 1.398 ( 0.000 22.317 21.961) 31.310 2.418 ( 0.000 -0.512 3.181) 3.222 2.436 ( -0.000 1.818 -4.735) 5.072 2.860 ( -0.000 -3.432 -7.769) 8.493 3.636 ( 0.000 -7.744 -0.848) 7.791 3.797 ( 0.000 -3.267 5.335) 6.256 4.172 ( 0.000 9.189 1.642) 9.334 4.809 ( -0.000 -16.433 -7.427) 18.034 5.222 ( -0.000 8.150 -0.050) 8.151 5.487 ( -0.000 3.106 -8.033) 8.613 6.605 ( -0.000 -1.860 -2.283) 2.945 6.721 ( -0.000 11.269 -12.943) 17.162 7.323 ( 0.000 -16.630 -0.408) 16.635 7.673 ( 0.000 -29.160 10.207) 30.895 8.287 ( 0.000 12.487 2.539) 12.743 8.326 ( -0.000 -7.977 -8.294) 11.507 9.214 ( 0.000 -3.365 -0.411) 3.390 9.370 ( -0.000 8.746 -5.811) 10.500 10.419 ( 0.000 -11.315 0.293) 11.319 10.606 ( 0.000 -0.505 4.065) 4.096 12.880 ( 0.000 -8.765 21.867) 23.558 13.062 ( 0.000 -12.467 2.443) 12.704 13.692 ( -0.000 13.245 -0.853) 13.273 13.914 ( -0.000 -3.082 -3.080) 4.357 14.181 ( -0.000 5.668 -2.547) 6.214 14.252 ( -0.000 10.767 -2.260) 11.001 16.323 ( 0.000 13.672 2.240) 13.854 18.233 ( -0.000 -3.290 -6.651) 7.420 ======================= Grid point 128 (42/116) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -3.308 16.519 12.792) 21.153 1.168 ( 1.818 6.586 17.782) 19.049 1.917 ( 17.091 18.595 12.643) 28.244 2.337 ( -3.529 -1.922 -1.523) 4.297 2.506 ( 4.882 -1.537 -3.578) 6.245 2.741 ( -3.223 -3.802 -7.987) 9.415 3.455 ( -8.003 -8.534 -2.686) 12.004 3.909 ( 10.056 -4.845 8.011) 13.740 4.276 ( -0.584 10.241 4.936) 11.383 4.587 ( 1.637 -18.997 -10.235) 21.640 5.200 ( -9.867 7.823 -1.678) 12.704 5.486 ( 1.510 1.711 -6.877) 7.246 6.483 ( -6.613 -2.132 0.048) 6.949 6.723 ( 1.612 -9.965 -6.526) 12.020 7.273 ( 8.659 -4.972 -3.729) 10.659 7.500 ( 1.903 -18.355 -0.058) 18.453 8.077 ( -8.773 -4.618 2.456) 10.214 8.437 ( 0.688 7.818 -7.382) 10.774 9.047 ( -11.738 -4.468 1.925) 12.706 9.515 ( 10.048 4.416 -0.864) 11.010 10.324 ( 1.116 -9.036 -0.021) 9.104 10.574 ( -6.183 0.987 3.603) 7.224 12.798 ( -7.439 -8.558 12.707) 17.031 13.052 ( 0.017 -4.986 7.452) 8.966 13.713 ( -3.852 1.460 -0.289) 4.130 13.928 ( 2.113 0.807 -2.164) 3.130 14.194 ( 1.928 6.264 -4.737) 8.087 14.473 ( 10.358 7.431 -1.152) 12.799 16.510 ( 5.515 9.396 2.213) 11.117 18.114 ( -3.850 -4.369 -7.646) 9.611 ======================= Grid point 129 (43/116) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 2.491 13.412 9.925) 16.870 1.376 ( 3.457 5.855 12.676) 14.384 2.205 ( -0.536 -3.899 -1.502) 4.213 2.385 ( 6.183 3.392 -0.122) 7.053 2.514 ( 0.202 -0.570 -2.873) 2.936 2.608 ( -1.993 2.107 -4.883) 5.680 3.223 ( -5.058 -5.984 -3.948) 8.774 4.113 ( 11.539 -6.562 9.729) 16.458 4.325 ( 2.836 -15.482 -7.517) 17.442 4.483 ( 4.272 7.973 3.442) 9.678 5.055 ( -13.495 6.914 -2.844) 15.428 5.443 ( -2.124 -1.169 -5.908) 6.386 6.353 ( -1.854 -10.154 2.566) 10.636 6.622 ( 1.311 -5.438 -3.991) 6.871 7.279 ( -3.974 -10.788 -8.148) 14.092 7.358 ( 1.201 3.164 -5.729) 6.654 8.006 ( -3.533 -0.783 8.222) 8.983 8.473 ( 7.384 4.370 -10.762) 13.764 8.837 ( -8.974 -6.050 6.517) 12.633 9.753 ( 13.054 1.144 2.532) 13.346 10.228 ( -5.327 -6.192 0.371) 8.177 10.520 ( -3.198 2.729 1.074) 4.339 12.691 ( -2.567 -10.971 9.124) 14.498 13.004 ( -7.750 -0.957 6.189) 9.964 13.668 ( 0.478 -1.668 -2.288) 2.872 13.916 ( -1.154 -0.120 -3.440) 3.630 14.286 ( 5.047 4.082 -4.053) 7.653 14.665 ( 5.987 4.004 -1.157) 7.295 16.722 ( 8.123 7.388 3.195) 11.436 17.917 ( -7.533 -4.915 -8.177) 12.156 ======================= Grid point 130 (44/116) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 3.579 9.016 6.319) 11.577 1.560 ( 2.717 5.402 8.663) 10.564 2.173 ( 0.081 -1.798 2.954) 3.459 2.295 ( -3.864 -7.621 -5.005) 9.903 2.428 ( -4.285 -0.071 -4.093) 5.926 2.573 ( -6.634 -1.228 -1.755) 6.972 3.266 ( 12.664 5.856 -6.367) 15.337 4.047 ( 3.486 -20.246 -12.219) 23.903 4.398 ( 9.489 -2.436 10.142) 14.101 4.697 ( 2.981 7.780 2.936) 8.834 4.867 ( -10.595 6.285 -0.374) 12.324 5.311 ( -6.265 -3.662 -4.129) 8.349 6.288 ( 1.838 -6.456 -1.845) 6.961 6.559 ( -0.814 -0.011 -7.648) 7.691 7.063 ( -9.483 -0.765 3.416) 10.108 7.351 ( -1.396 7.101 -16.130) 17.679 8.044 ( 3.404 -1.701 12.994) 13.539 8.534 ( 6.133 -10.000 -11.123) 16.166 8.829 ( 5.374 3.924 12.129) 13.835 9.917 ( -1.741 -2.781 -1.783) 3.734 10.097 ( 1.579 -1.558 3.213) 3.905 10.500 ( -2.501 0.896 -1.745) 3.179 12.619 ( -0.041 -10.162 6.698) 12.171 12.867 ( -9.426 -3.243 4.199) 10.816 13.672 ( 4.464 -2.178 -3.982) 6.366 13.861 ( 0.134 -3.265 -3.494) 4.784 14.375 ( 3.369 5.578 -4.166) 7.735 14.731 ( -0.170 1.611 -1.699) 2.348 16.986 ( 11.542 7.381 4.398) 14.389 17.663 ( -10.191 -4.723 -7.707) 13.623 ======================= Grid point 131 (45/116) ======================= q-point: ( 0.60 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 1.319 4.747 4.452) 6.640 1.666 ( -2.858 3.516 6.392) 7.835 2.082 ( -4.557 -4.791 -2.400) 7.034 2.149 ( -4.155 -4.339 -1.630) 6.225 2.446 ( 0.124 0.123 0.570) 0.597 2.488 ( 4.877 4.534 3.553) 7.548 3.495 ( 11.851 4.208 -12.237) 17.547 3.858 ( 6.650 -15.331 -12.617) 20.939 4.435 ( -17.229 6.095 -4.910) 18.924 4.652 ( 4.180 -5.075 6.273) 9.087 5.019 ( 6.826 6.215 3.898) 10.021 5.142 ( -5.499 -2.886 0.892) 6.274 6.165 ( -7.658 2.302 -10.049) 12.842 6.597 ( 4.018 3.430 3.846) 6.534 6.967 ( -1.974 1.833 -8.117) 8.552 7.273 ( -3.493 8.153 -11.177) 14.269 8.218 ( 10.286 -9.335 6.740) 15.439 8.469 ( 2.249 -4.400 5.674) 7.524 9.107 ( 10.037 7.404 6.087) 13.878 9.680 ( -13.162 -4.977 -2.726) 14.334 10.222 ( 7.571 -2.617 -0.687) 8.040 10.411 ( -5.407 -0.745 -2.400) 5.963 12.572 ( 0.422 -8.246 2.825) 8.726 12.714 ( -5.148 -6.135 4.611) 9.242 13.696 ( 5.191 -4.782 -4.616) 8.433 13.843 ( 3.134 -1.413 -1.415) 3.718 14.464 ( 3.071 7.774 -4.588) 9.535 14.685 ( -4.434 0.935 -2.089) 4.990 17.304 ( 13.065 6.542 4.217) 15.208 17.390 ( -10.626 -3.514 -5.626) 12.526 ======================= Grid point 132 (46/116) ======================= q-point: (-0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( -11.467 -4.972 2.267) 12.702 1.643 ( -8.117 0.358 4.007) 9.059 1.996 ( 2.443 -2.516 -1.916) 3.996 2.152 ( 5.586 5.281 -1.281) 7.793 2.502 ( 5.115 3.326 1.162) 6.211 2.731 ( 8.251 6.038 7.748) 12.829 3.494 ( 3.006 -9.921 -13.259) 16.831 3.797 ( -3.340 -0.401 -8.724) 9.350 4.156 ( -4.913 3.761 -11.207) 12.802 4.698 ( -3.086 -0.818 3.605) 4.815 5.016 ( 0.902 -5.134 4.872) 7.135 5.271 ( 7.056 6.066 1.735) 9.466 6.041 ( -5.396 6.301 -2.611) 8.697 6.662 ( -2.974 4.873 -5.273) 7.771 6.985 ( 10.398 1.959 -8.887) 13.818 7.248 ( -2.986 7.807 -5.170) 9.828 8.270 ( 8.364 -7.828 -2.033) 11.635 8.580 ( 1.398 -1.795 9.640) 9.905 9.263 ( -3.661 1.693 -3.483) 5.329 9.507 ( 1.126 0.033 6.493) 6.590 10.188 ( -5.002 -3.726 -0.098) 6.238 10.367 ( 3.022 -1.202 -3.996) 5.152 12.485 ( -0.361 -10.069 0.497) 10.088 12.674 ( 0.640 -2.785 5.511) 6.208 13.702 ( 4.938 -6.173 -2.278) 8.227 13.898 ( 2.872 2.247 -1.496) 3.942 14.534 ( -0.784 3.799 -4.897) 6.247 14.622 ( -1.615 4.704 -1.639) 5.237 17.131 ( -10.766 -3.082 -3.738) 11.806 17.632 ( 13.565 5.570 3.429) 15.060 ======================= Grid point 133 (47/116) ======================= q-point: (-0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -14.587 -6.433 2.742) 16.177 1.433 ( -16.818 -1.261 3.366) 17.198 2.111 ( 10.461 -0.480 -0.427) 10.480 2.323 ( 7.586 5.654 -3.091) 9.954 2.637 ( 4.424 3.587 -0.989) 5.780 2.827 ( -11.300 -1.326 4.561) 12.258 3.351 ( 4.530 -6.751 -3.535) 8.865 3.644 ( -4.677 5.862 -7.547) 10.639 4.231 ( 12.329 2.748 -9.983) 16.100 4.588 ( -9.144 1.088 -0.107) 9.209 5.094 ( 6.153 -3.817 7.845) 10.676 5.446 ( 6.820 5.363 -0.329) 8.682 6.077 ( 1.780 7.185 2.487) 7.808 6.602 ( 3.431 -2.495 -11.235) 12.009 7.103 ( 0.170 4.470 -3.254) 5.532 7.309 ( 5.547 13.310 -5.382) 15.391 8.303 ( 1.694 -8.784 -3.162) 9.488 8.567 ( -2.673 3.399 0.984) 4.435 9.163 ( 2.950 -5.621 -9.618) 11.524 9.624 ( 0.791 -0.388 11.767) 11.800 10.128 ( -2.895 4.634 4.047) 6.799 10.366 ( 3.375 -4.070 -3.949) 6.599 12.406 ( 2.370 -11.284 2.829) 11.872 12.717 ( 0.092 2.177 4.896) 5.359 13.713 ( 3.395 -4.180 -0.448) 5.404 13.945 ( 0.575 3.482 -2.004) 4.058 14.474 ( -2.641 -0.378 -3.432) 4.347 14.662 ( -1.226 5.595 -2.093) 6.098 16.915 ( -9.421 -2.110 -2.020) 9.864 17.909 ( 11.825 3.374 1.184) 12.354 ======================= Grid point 134 (48/116) ======================= q-point: (-0.10 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -14.524 -5.060 7.238) 16.998 1.143 ( -18.373 -2.150 5.526) 19.306 2.185 ( -17.980 -2.621 -1.116) 18.204 2.295 ( -4.182 -1.179 1.482) 4.591 2.570 ( 3.739 0.096 -1.549) 4.048 2.798 ( 4.980 3.445 -3.221) 6.859 3.449 ( 9.545 -2.418 -3.915) 10.596 3.674 ( 1.697 8.358 -0.160) 8.530 4.325 ( -2.807 -3.994 1.791) 5.199 4.542 ( 7.624 8.334 -8.931) 14.399 5.190 ( 3.165 -4.565 6.419) 8.489 5.581 ( 4.220 1.658 -1.316) 4.721 6.289 ( 11.346 7.016 3.668) 13.835 6.628 ( 12.376 -2.984 -7.928) 14.998 7.100 ( -2.878 4.444 3.688) 6.453 7.531 ( 4.406 19.065 -13.666) 23.867 8.150 ( 1.009 -6.193 -9.371) 11.277 8.545 ( -7.315 -6.549 10.613) 14.458 9.149 ( 9.078 1.127 -18.127) 20.305 9.671 ( -0.241 -4.957 7.765) 9.215 10.181 ( -0.119 5.578 1.074) 5.682 10.392 ( 4.132 -1.834 3.366) 5.636 12.378 ( 0.986 -9.781 10.558) 14.426 12.792 ( 1.639 5.174 4.005) 6.745 13.731 ( 2.596 -1.964 -0.373) 3.276 13.961 ( -0.517 2.556 -1.525) 3.020 14.398 ( -3.209 -1.118 -3.104) 4.602 14.627 ( -6.672 3.065 -1.432) 7.480 16.738 ( -8.186 -1.284 -2.310) 8.602 18.109 ( 9.268 1.200 -1.395) 9.449 ======================= Grid point 138 (49/116) ======================= q-point: ( 0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 0.000 9.841 12.342) 15.785 1.391 ( 0.000 9.547 17.157) 19.634 2.000 ( 0.000 14.066 4.543) 14.781 2.381 ( -0.000 5.041 -3.837) 6.335 2.389 ( 0.000 -5.031 0.457) 5.051 2.674 ( -0.000 -4.127 -7.920) 8.931 3.425 ( 0.000 -11.996 -1.348) 12.071 3.810 ( 0.000 -5.013 8.820) 10.145 4.292 ( -0.000 -21.860 -11.769) 24.827 4.420 ( 0.000 9.990 5.918) 11.612 5.357 ( -0.000 5.832 -1.237) 5.961 5.435 ( -0.000 2.470 -8.537) 8.887 6.501 ( 0.000 -10.656 4.013) 11.386 6.554 ( -0.000 -11.993 -10.560) 15.979 7.045 ( 0.000 -9.273 1.889) 9.463 7.396 ( 0.000 -5.555 0.023) 5.555 8.144 ( 0.000 -11.228 12.361) 16.699 8.286 ( -0.000 -4.717 -21.344) 21.860 9.257 ( 0.000 0.128 15.430) 15.431 9.410 ( -0.000 7.891 -11.899) 14.277 10.230 ( 0.000 -5.878 -0.451) 5.895 10.653 ( 0.000 0.007 2.553) 2.553 12.862 ( 0.000 -10.677 4.409) 11.551 13.034 ( 0.000 -1.040 10.011) 10.065 13.789 ( -0.000 -3.796 -6.274) 7.333 13.863 ( 0.000 2.622 5.549) 6.137 14.281 ( -0.000 6.476 -1.961) 6.766 14.384 ( -0.000 5.299 -3.593) 6.402 16.580 ( 0.000 8.702 3.817) 9.502 18.050 ( -0.000 -4.471 -8.267) 9.399 ======================= Grid point 139 (50/116) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 0.102 8.338 10.025) 13.040 1.542 ( -3.482 9.343 13.863) 17.076 2.115 ( 4.439 -2.854 -2.499) 5.839 2.332 ( 0.302 -4.213 -0.563) 4.261 2.505 ( 1.026 7.003 -3.515) 7.902 2.588 ( 2.471 3.295 -5.721) 7.049 3.227 ( -6.385 -11.117 -1.536) 12.912 3.903 ( 7.371 -11.179 5.952) 14.653 4.024 ( 4.827 -17.556 -8.069) 19.916 4.574 ( 1.844 9.580 7.424) 12.259 5.300 ( -9.498 5.652 -3.442) 11.576 5.407 ( 0.175 -0.464 -6.551) 6.570 6.268 ( -4.258 -13.691 -3.994) 14.883 6.509 ( 4.725 -10.913 5.615) 13.151 7.088 ( 8.217 -5.053 -1.338) 9.739 7.354 ( -0.324 0.186 -2.202) 2.234 8.029 ( 2.575 -9.473 -12.065) 15.554 8.189 ( 4.466 -13.699 4.711) 15.159 9.157 ( -17.167 7.247 2.402) 18.788 9.567 ( 10.701 2.500 2.832) 11.349 10.211 ( 1.155 -0.886 -1.481) 2.077 10.623 ( -4.255 0.312 0.991) 4.380 12.742 ( -6.178 -7.246 7.702) 12.248 13.083 ( -0.520 -2.639 4.185) 4.975 13.660 ( -3.295 -3.802 -4.795) 6.950 13.911 ( -2.019 -0.769 -1.365) 2.556 14.253 ( 0.065 2.892 -0.446) 2.927 14.549 ( 10.356 2.892 -2.794) 11.110 16.717 ( 3.944 6.782 4.541) 9.064 17.916 ( -4.076 -4.032 -8.460) 10.219 ======================= Grid point 140 (51/116) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 1.749 6.639 9.094) 11.394 1.668 ( -1.462 8.474 8.336) 11.976 2.135 ( 3.260 -2.601 -0.254) 4.179 2.252 ( -2.518 -6.263 -2.036) 7.051 2.431 ( -1.529 -1.712 -5.213) 5.696 2.678 ( -5.177 3.824 -3.798) 7.473 3.103 ( 5.493 -0.615 -3.036) 6.306 3.705 ( 2.300 -20.246 -12.910) 24.121 4.192 ( 15.473 -7.009 11.110) 20.297 4.759 ( 3.243 7.963 6.015) 10.493 5.130 ( -13.271 5.226 -2.796) 14.535 5.330 ( -3.248 -2.161 -5.346) 6.618 6.168 ( 5.707 -5.122 0.120) 7.670 6.463 ( -1.364 -7.283 -3.518) 8.202 7.157 ( 1.686 1.795 -1.513) 2.890 7.385 ( 2.679 2.319 3.231) 4.795 7.938 ( 12.489 -13.383 -20.860) 27.753 8.209 ( 3.216 -8.198 12.332) 15.154 8.970 ( -10.128 2.032 6.029) 11.960 9.786 ( 9.248 0.893 2.370) 9.589 10.177 ( -4.837 1.482 -1.576) 5.299 10.556 ( -3.928 0.533 -0.948) 4.075 12.631 ( -5.482 -6.562 8.565) 12.103 12.995 ( -7.652 -5.545 2.189) 9.700 13.563 ( 0.837 -4.023 -5.796) 7.105 13.800 ( -2.471 -3.417 -5.864) 7.223 14.343 ( 4.769 3.232 0.892) 5.829 14.690 ( 5.587 1.397 -2.810) 6.408 16.915 ( 8.342 5.813 5.157) 11.400 17.725 ( -7.654 -2.922 -7.915) 11.391 ======================= Grid point 141 (52/116) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( -1.362 6.620 5.723) 8.856 1.777 ( 0.970 5.091 6.568) 8.367 2.055 ( -3.039 -8.022 -2.736) 9.004 2.189 ( -3.566 -2.636 0.215) 4.440 2.426 ( 4.717 1.991 0.624) 5.158 2.521 ( -6.340 -0.059 -1.129) 6.440 3.263 ( 10.351 2.030 -8.292) 13.418 3.516 ( 6.798 -11.696 -12.326) 18.301 4.461 ( 14.097 -5.888 10.422) 18.493 4.770 ( -14.367 4.017 -4.954) 15.719 5.040 ( 0.085 5.415 3.707) 6.563 5.201 ( -5.071 -2.152 -2.186) 5.926 6.259 ( -4.163 3.361 -0.794) 5.409 6.404 ( 13.109 -0.841 -3.888) 13.700 7.100 ( -7.682 7.143 -13.257) 16.905 7.464 ( -7.555 6.462 9.178) 13.530 7.913 ( 13.035 -10.667 -13.581) 21.637 8.300 ( 10.062 -9.483 9.321) 16.675 9.024 ( 9.465 -2.061 11.636) 15.140 9.815 ( -7.744 0.263 -6.807) 10.314 10.133 ( 0.748 0.477 3.106) 3.230 10.472 ( -4.837 -0.730 -2.931) 5.703 12.542 ( -3.380 -6.531 6.063) 9.531 12.778 ( -9.029 -9.315 1.993) 13.125 13.527 ( 4.410 -5.065 -5.142) 8.458 13.746 ( 3.162 -0.758 -4.884) 5.868 14.463 ( 3.984 5.183 0.138) 6.539 14.727 ( -0.283 1.290 -2.885) 3.173 17.176 ( 11.950 4.746 4.888) 13.756 17.503 ( -10.003 -1.451 -6.312) 11.917 ======================= Grid point 142 (53/116) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -9.112 -1.925 0.313) 9.318 1.786 ( -4.685 1.662 5.209) 7.200 1.992 ( -1.624 -1.463 -0.626) 2.274 2.094 ( 1.188 -1.578 0.023) 1.976 2.471 ( 2.177 2.974 -0.160) 3.690 2.661 ( 11.466 3.788 5.332) 13.200 3.258 ( 3.525 -7.065 -10.028) 12.764 3.615 ( 13.076 4.444 -9.967) 17.032 4.427 ( -22.447 3.145 -6.348) 23.538 4.669 ( 8.254 -3.787 7.396) 11.712 5.035 ( -5.036 -1.683 0.244) 5.315 5.219 ( 5.860 2.491 2.313) 6.775 6.191 ( -5.204 5.266 0.629) 7.430 6.708 ( 13.302 8.106 -1.057) 15.613 6.883 ( -11.217 6.620 -13.680) 18.889 7.396 ( -8.410 5.199 0.865) 9.925 7.975 ( 11.772 -4.558 -9.146) 15.588 8.467 ( 11.595 -11.054 9.017) 18.383 9.328 ( 12.684 1.659 11.106) 16.941 9.527 ( -14.162 -1.322 -9.075) 16.872 10.186 ( 1.735 -1.224 2.650) 3.396 10.348 ( -4.865 -1.676 -3.518) 6.233 12.442 ( -4.555 -6.654 0.970) 8.122 12.625 ( 1.079 -9.255 5.474) 10.806 13.548 ( 5.555 -3.236 -1.707) 6.651 13.803 ( 6.129 1.308 -4.743) 7.860 14.571 ( 1.525 6.042 -1.063) 6.322 14.686 ( -3.041 1.936 -2.066) 4.155 17.274 ( -10.903 -0.078 -4.005) 11.616 17.467 ( 13.252 2.761 3.330) 13.940 ======================= Grid point 143 (54/116) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( -12.804 -3.470 1.869) 13.397 1.693 ( -11.539 -1.404 2.476) 11.885 1.974 ( 3.956 0.336 1.197) 4.147 2.203 ( 8.905 1.854 -0.835) 9.134 2.569 ( 5.605 2.389 -2.475) 6.577 2.896 ( 8.308 -2.961 1.674) 8.978 3.202 ( 0.250 1.090 -3.291) 3.476 3.769 ( 1.056 7.688 -7.338) 10.681 4.112 ( -7.648 4.498 -5.366) 10.369 4.727 ( -4.123 -0.050 1.687) 4.455 4.989 ( 3.486 -5.397 5.493) 8.453 5.363 ( 7.459 1.476 -0.117) 7.605 6.189 ( -4.076 4.215 4.742) 7.541 6.605 ( -9.650 6.608 -10.121) 15.467 7.076 ( 11.044 8.832 2.472) 14.356 7.336 ( -2.194 5.842 -5.629) 8.404 8.084 ( 9.958 -1.772 -9.166) 13.650 8.542 ( 5.391 -8.797 0.415) 10.326 9.159 ( -13.596 1.007 -9.944) 16.874 9.642 ( 6.981 -2.001 12.126) 14.134 10.217 ( 0.431 1.095 1.882) 2.220 10.260 ( 0.119 -1.821 -1.032) 2.096 12.325 ( -1.483 -5.707 1.753) 6.152 12.674 ( 6.573 -4.959 5.746) 10.040 13.615 ( 4.570 -0.663 0.333) 4.630 13.890 ( 5.618 1.530 -4.348) 7.267 14.546 ( -6.058 3.551 -3.691) 7.933 14.708 ( 1.060 3.527 0.488) 3.715 17.068 ( -11.133 0.787 -2.120) 11.360 17.723 ( 12.977 0.349 0.907) 13.013 ======================= Grid point 144 (55/116) ======================= q-point: (-0.10 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -13.333 -1.268 5.055) 14.315 1.444 ( -16.161 -3.011 3.046) 16.718 2.107 ( 8.583 0.738 0.109) 8.615 2.375 ( 8.441 2.858 -1.516) 9.040 2.627 ( 0.171 -0.890 -4.014) 4.115 2.797 ( -9.656 -5.010 -0.980) 10.923 3.259 ( 3.805 2.967 -3.163) 5.770 3.780 ( -2.188 9.860 4.105) 10.902 4.215 ( 10.802 6.666 -5.698) 13.914 4.606 ( -8.842 2.003 -1.242) 9.151 5.070 ( 7.108 -8.349 4.905) 12.012 5.485 ( 6.652 -0.678 -1.736) 6.908 6.186 ( 2.353 -3.649 2.492) 5.006 6.568 ( -1.727 12.914 -1.919) 13.169 7.245 ( -1.914 6.318 5.347) 8.496 7.439 ( 11.312 7.943 -9.855) 16.976 8.052 ( -1.985 -3.477 -11.161) 11.858 8.543 ( 3.681 -11.125 1.904) 11.872 8.974 ( -1.372 5.485 -13.169) 14.332 9.729 ( -2.120 1.432 8.022) 8.421 10.163 ( 1.151 -8.174 -1.175) 8.338 10.378 ( 3.448 6.072 5.568) 8.931 12.329 ( 3.173 -1.146 5.676) 6.603 12.786 ( 5.458 -2.765 5.899) 8.499 13.676 ( 2.272 0.431 -0.126) 2.316 13.953 ( 2.822 1.104 -2.706) 4.062 14.453 ( -5.184 2.744 -3.489) 6.824 14.731 ( -2.416 2.010 0.361) 3.163 16.884 ( -10.561 1.467 -1.415) 10.756 17.919 ( 11.380 -1.865 -1.988) 11.702 ======================= Grid point 149 (56/116) ======================= q-point: ( 0.40 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 0.000 5.196 7.215) 8.891 1.749 ( 0.000 5.283 12.870) 13.912 2.023 ( -0.000 -1.774 -2.983) 3.471 2.277 ( 0.000 -6.298 1.828) 6.558 2.485 ( -0.000 -4.372 -7.787) 8.930 2.622 ( -0.000 17.013 -4.621) 17.629 3.160 ( 0.000 -13.736 1.124) 13.782 3.698 ( -0.000 -19.831 -12.635) 23.514 3.828 ( 0.000 -7.245 11.099) 13.254 4.694 ( 0.000 8.058 6.955) 10.645 5.340 ( -0.000 -0.877 -7.331) 7.383 5.418 ( -0.000 3.507 -2.621) 4.378 6.150 ( -0.000 -15.821 -3.571) 16.219 6.394 ( 0.000 -8.347 11.698) 14.370 6.978 ( 0.000 -2.588 0.639) 2.666 7.336 ( -0.000 -1.687 -1.430) 2.212 7.633 ( -0.000 -23.820 -23.979) 33.800 8.185 ( 0.000 -9.126 20.244) 22.206 9.394 ( -0.000 9.284 -14.035) 16.828 9.547 ( 0.000 6.650 12.481) 14.142 10.193 ( -0.000 2.067 -0.520) 2.132 10.657 ( -0.000 -0.556 -1.133) 1.262 12.803 ( 0.000 -3.396 7.382) 8.126 13.084 ( 0.000 -0.975 1.162) 1.517 13.580 ( -0.000 -7.291 -8.551) 11.238 13.953 ( 0.000 -0.664 4.659) 4.706 14.348 ( -0.000 1.620 -0.103) 1.623 14.356 ( -0.000 -1.379 -4.758) 4.954 16.774 ( 0.000 4.957 5.066) 7.088 17.860 ( -0.000 -2.837 -8.209) 8.686 ======================= Grid point 150 (57/116) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 1.877 2.274 4.468) 5.353 1.837 ( -2.252 3.599 8.433) 9.442 2.043 ( 3.744 -0.574 -0.249) 3.796 2.237 ( -1.370 -4.349 2.934) 5.422 2.384 ( -0.430 -3.305 -6.671) 7.457 2.756 ( 0.271 11.391 -6.224) 12.983 3.025 ( -0.975 -8.246 1.682) 8.472 3.432 ( -0.707 -15.392 -10.540) 18.669 3.940 ( 12.141 -8.790 10.875) 18.519 4.821 ( 1.801 5.637 5.206) 7.882 5.289 ( -0.506 -0.188 -6.001) 6.026 5.358 ( -7.487 2.869 -2.657) 8.447 6.009 ( 3.174 -10.270 1.030) 10.798 6.454 ( 0.403 -2.555 9.664) 10.005 7.027 ( 12.518 -4.845 -4.956) 14.309 7.251 ( 1.865 -13.323 -7.012) 15.171 7.438 ( 10.271 -7.267 -8.926) 15.427 8.236 ( 0.539 -9.867 20.084) 22.383 9.254 ( -14.891 8.154 -8.287) 18.892 9.725 ( 4.855 4.955 5.816) 9.052 10.228 ( -0.022 3.351 -1.159) 3.545 10.610 ( -3.114 -0.195 -2.611) 4.068 12.768 ( -7.319 -1.868 8.244) 11.181 13.049 ( -3.436 -2.448 -0.960) 4.327 13.453 ( 0.857 -7.362 -7.225) 10.351 13.856 ( -9.905 -1.304 -2.865) 10.394 14.291 ( 3.632 -0.863 3.372) 5.030 14.527 ( 11.345 -0.140 -3.112) 11.765 16.886 ( 4.461 3.288 5.266) 7.645 17.753 ( -4.013 -1.117 -7.397) 8.489 ======================= Grid point 151 (58/116) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 6.317 0.964 3.925) 7.499 1.867 ( -2.390 2.196 4.699) 5.711 2.054 ( -3.764 -2.330 -0.863) 4.510 2.186 ( -0.162 -2.838 0.750) 2.940 2.360 ( 3.394 -0.090 -1.039) 3.551 2.667 ( -10.667 1.403 -2.155) 10.972 3.092 ( 8.038 2.743 -2.911) 8.979 3.263 ( 3.178 -7.020 -8.210) 11.260 4.183 ( 17.360 -8.927 10.084) 21.971 4.906 ( -0.466 2.776 0.373) 2.839 5.193 ( -9.605 3.878 -2.112) 10.571 5.245 ( -3.785 -0.340 -3.050) 4.873 6.107 ( 13.363 -5.094 3.916) 14.827 6.444 ( -6.272 6.202 4.785) 10.035 7.112 ( 3.445 -3.313 -14.317) 15.094 7.288 ( 23.596 -5.307 -13.974) 27.932 7.583 ( 10.511 -1.861 9.567) 14.335 8.263 ( -1.769 -11.135 19.024) 22.114 9.028 ( -9.667 1.574 -0.490) 9.807 9.852 ( 1.581 3.700 -1.255) 4.214 10.208 ( -4.350 2.115 -0.428) 4.856 10.523 ( -4.367 -0.174 -3.927) 5.875 12.642 ( -8.659 -4.350 5.907) 11.348 12.876 ( -11.155 -5.490 -1.765) 12.558 13.393 ( 3.096 -3.896 -2.610) 5.619 13.700 ( -2.879 1.031 -5.354) 6.166 14.415 ( 6.629 0.539 3.868) 7.694 14.665 ( 6.479 0.742 -2.922) 7.146 17.061 ( 9.092 1.661 4.847) 10.436 17.609 ( -7.433 0.883 -5.809) 9.475 ======================= Grid point 152 (59/116) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( -3.622 -0.024 0.521) 3.659 1.866 ( -2.024 -1.895 0.267) 2.786 1.938 ( 0.241 -1.589 3.949) 4.264 2.124 ( -4.224 -1.811 -2.300) 5.139 2.472 ( 5.966 -0.067 1.843) 6.245 2.537 ( -1.472 0.865 -0.807) 1.889 3.157 ( 1.791 2.644 -0.258) 3.204 3.379 ( 13.305 5.805 -7.398) 16.292 4.451 ( 15.737 -8.001 8.062) 19.408 4.777 ( -16.224 3.809 -5.219) 17.463 5.115 ( -3.053 0.760 0.669) 3.216 5.175 ( -0.875 -0.304 -1.037) 1.391 6.274 ( 4.078 -2.513 7.668) 9.041 6.577 ( 8.318 11.907 4.596) 15.234 7.011 ( -3.329 2.965 -15.193) 15.833 7.448 ( 8.194 6.666 -24.120) 26.332 7.815 ( 4.995 -4.784 18.352) 19.612 8.226 ( 1.938 -9.542 7.879) 12.526 9.086 ( 15.277 -6.240 11.570) 20.154 9.761 ( -13.538 6.272 -11.214) 18.665 10.180 ( 0.120 -1.371 4.123) 4.347 10.405 ( -5.588 -0.285 -4.754) 7.342 12.512 ( -4.310 -4.297 3.101) 6.831 12.601 ( -10.416 -6.915 -1.092) 12.551 13.447 ( 4.666 0.588 2.341) 5.253 13.696 ( 3.617 2.705 -6.075) 7.570 14.556 ( 5.679 1.572 3.271) 6.740 14.715 ( 0.297 1.785 -2.772) 3.311 17.278 ( 12.001 -0.471 3.363) 12.472 17.446 ( -9.861 2.576 -3.561) 10.796 ======================= Grid point 153 (60/116) ======================= q-point: (-0.20 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( -11.652 -0.159 0.843) 11.683 1.805 ( -3.676 -4.975 1.204) 6.301 1.994 ( -1.790 1.501 0.644) 2.423 2.072 ( 5.471 -0.728 0.444) 5.537 2.491 ( 1.341 -0.214 -1.881) 2.320 2.636 ( 10.477 -6.176 -3.349) 12.615 3.286 ( 1.840 12.130 6.344) 13.812 3.629 ( 13.370 8.338 -8.005) 17.674 4.442 ( -21.082 4.951 -2.797) 21.835 4.659 ( 10.128 -6.529 4.995) 13.045 5.029 ( -7.118 0.035 1.278) 7.232 5.221 ( 7.234 -2.996 -1.429) 7.959 6.343 ( -3.958 1.612 10.508) 11.344 6.732 ( -2.041 1.811 -11.952) 12.260 7.031 ( 7.368 11.570 8.238) 16.001 7.396 ( -4.605 6.967 -14.689) 16.897 7.918 ( 4.147 -0.125 4.109) 5.839 8.262 ( 9.944 -12.209 -3.108) 16.050 9.433 ( -13.079 4.439 -7.329) 15.636 9.462 ( 12.805 -2.592 9.068) 15.904 10.218 ( 0.451 -1.181 3.492) 3.714 10.286 ( -3.096 1.431 -3.235) 4.701 12.383 ( -7.583 0.498 0.345) 7.607 12.524 ( 6.656 -6.319 2.838) 9.607 13.567 ( 3.930 3.213 4.126) 6.541 13.766 ( 6.098 2.674 -6.379) 9.221 14.651 ( -2.226 3.042 -0.499) 3.802 14.698 ( 1.484 0.128 0.269) 1.513 17.275 ( -11.652 3.752 -1.310) 12.311 17.493 ( 13.007 -3.048 0.839) 13.386 ======================= Grid point 154 (61/116) ======================= q-point: (-0.10 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -11.617 1.344 3.033) 12.081 1.643 ( -9.603 -4.874 0.702) 10.792 2.027 ( 2.917 1.704 3.147) 4.617 2.213 ( 9.912 -0.184 -0.821) 9.947 2.504 ( 4.360 -3.426 -3.804) 6.724 2.678 ( 6.831 -8.183 -6.156) 12.310 3.445 ( -6.751 14.543 3.491) 16.409 3.869 ( 9.087 9.158 -3.621) 13.400 4.213 ( -8.785 9.057 0.688) 12.636 4.737 ( -0.093 -2.618 2.379) 3.539 4.929 ( -1.462 -5.330 2.263) 5.972 5.312 ( 8.981 -4.500 -2.551) 10.365 6.243 ( -9.958 -1.854 3.238) 10.634 6.714 ( 2.174 0.905 3.660) 4.352 7.208 ( -1.766 7.605 -17.304) 18.983 7.428 ( 5.703 7.836 13.955) 16.991 7.970 ( 0.259 0.235 -9.420) 9.427 8.282 ( 10.939 -11.177 -2.566) 15.848 9.133 ( -15.194 10.406 -11.047) 21.475 9.742 ( 10.565 -6.363 11.576) 16.914 10.123 ( -6.832 0.270 -2.482) 7.274 10.388 ( 6.042 3.624 3.624) 7.924 12.349 ( -0.393 4.780 2.718) 5.512 12.648 ( 9.681 -3.810 3.702) 11.042 13.672 ( 1.277 3.938 2.148) 4.664 13.858 ( 6.219 1.757 -4.835) 8.071 14.565 ( -6.851 2.465 -2.783) 7.795 14.746 ( 1.649 -1.407 1.602) 2.695 17.105 ( -12.463 4.408 -0.040) 13.220 17.666 ( 12.501 -5.046 -2.083) 13.640 ======================= Grid point 160 (62/116) ======================= q-point: ( 0.50 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 0.000 0.149 0.542) 0.562 1.895 ( 0.000 -3.243 5.109) 6.051 2.027 ( 0.000 1.312 1.681) 2.133 2.243 ( 0.000 -3.771 6.115) 7.184 2.308 ( -0.000 -2.077 -6.386) 6.715 2.828 ( -0.000 12.465 -6.637) 14.122 2.963 ( 0.000 -9.634 4.356) 10.573 3.280 ( -0.000 -7.303 -5.583) 9.193 3.813 ( 0.000 -8.968 9.449) 13.027 4.876 ( 0.000 2.808 3.053) 4.148 5.233 ( -0.000 -0.904 -5.037) 5.117 5.431 ( -0.000 2.354 -4.418) 5.006 5.905 ( 0.000 -8.715 4.230) 9.687 6.456 ( 0.000 -6.647 2.848) 7.231 6.758 ( -0.000 -7.157 -4.243) 8.320 7.135 ( 0.000 -6.234 0.956) 6.307 7.287 ( 0.000 -3.803 3.225) 4.986 8.255 ( 0.000 -9.524 14.751) 17.558 9.425 ( -0.000 10.051 -8.415) 13.108 9.762 ( 0.000 3.265 2.817) 4.312 10.253 ( -0.000 2.873 0.242) 2.883 10.613 ( -0.000 0.184 -4.241) 4.245 12.892 ( 0.000 -0.032 6.437) 6.437 13.056 ( -0.000 -0.017 -2.918) 2.918 13.320 ( -0.000 -6.072 -5.412) 8.134 13.965 ( 0.000 -2.034 1.383) 2.460 14.261 ( -0.000 -1.298 -3.215) 3.467 14.362 ( 0.000 -0.963 2.339) 2.530 16.902 ( 0.000 0.860 5.055) 5.127 17.739 ( -0.000 0.970 -6.351) 6.425 ======================= Grid point 161 (63/116) ======================= q-point: ( 0.60 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 3.417 -0.286 0.655) 3.491 1.890 ( 1.343 -3.973 2.656) 4.964 2.048 ( 1.144 -1.253 0.478) 1.762 2.201 ( -2.306 -3.584 -2.929) 5.172 2.314 ( 1.991 1.915 2.806) 3.938 2.840 ( -6.428 3.334 -0.378) 7.251 2.983 ( 6.501 2.648 -0.880) 7.074 3.198 ( -2.903 0.357 0.162) 2.930 3.883 ( 12.184 -10.412 8.004) 17.915 4.909 ( 0.966 -0.354 0.208) 1.050 5.231 ( 1.951 1.698 -4.001) 4.765 5.359 ( -6.389 1.622 -4.721) 8.108 5.923 ( 6.106 -3.449 7.033) 9.932 6.464 ( 15.782 -9.739 -13.299) 22.821 6.766 ( -3.500 4.898 11.610) 13.077 7.131 ( 2.990 -0.199 -0.191) 3.003 7.413 ( 12.720 -1.795 7.945) 15.105 8.256 ( 1.624 -12.315 14.615) 19.181 9.320 ( -16.507 7.567 -4.389) 18.682 9.824 ( 3.889 0.830 -0.794) 4.055 10.270 ( -1.080 1.565 -0.954) 2.128 10.558 ( -3.108 0.657 -5.500) 6.351 12.783 ( -10.234 -5.278 -0.795) 11.542 12.998 ( -5.954 -0.033 -2.144) 6.328 13.318 ( 3.012 1.279 2.540) 4.142 13.807 ( -11.014 0.546 -2.807) 11.380 14.312 ( 6.892 -2.230 4.104) 8.326 14.503 ( 10.957 1.165 -0.774) 11.046 16.974 ( 4.879 -1.236 4.549) 6.785 17.689 ( -3.827 3.218 -4.738) 6.888 ======================= Grid point 162 (64/116) ======================= q-point: (-0.30 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 4.323 -4.847 -1.692) 6.711 1.906 ( 2.362 -3.619 2.245) 4.870 2.014 ( -4.935 -0.549 -1.752) 5.266 2.124 ( -0.289 -0.550 -2.083) 2.173 2.393 ( 2.538 1.796 2.446) 3.956 2.712 ( -12.187 3.068 2.560) 12.825 3.158 ( 9.609 4.789 -1.377) 10.824 3.245 ( 2.439 9.361 3.486) 10.282 4.106 ( 18.796 -10.195 6.525) 22.357 4.900 ( -0.529 -1.371 -2.759) 3.126 5.186 ( -7.424 0.184 -5.197) 9.064 5.249 ( -4.325 3.233 -0.066) 5.400 6.136 ( 12.429 -0.320 8.686) 15.167 6.610 ( 15.739 -3.793 -1.682) 16.277 6.834 ( -0.411 5.342 -2.449) 5.891 7.237 ( 8.065 9.735 -10.297) 16.305 7.702 ( 11.876 -0.760 10.143) 15.636 8.297 ( 2.138 -10.847 20.275) 23.093 9.047 ( -12.930 -0.139 0.160) 12.932 9.867 ( 0.308 2.307 -5.032) 5.545 10.224 ( -4.310 -0.135 -0.098) 4.314 10.453 ( -4.464 0.538 -6.846) 8.190 12.537 ( -7.832 -6.808 -3.015) 10.807 12.807 ( -13.868 0.686 -2.153) 14.050 13.439 ( 3.138 4.980 6.692) 8.912 13.682 ( -3.169 3.599 -3.907) 6.186 14.456 ( 8.449 -2.244 4.540) 9.850 14.669 ( 6.133 2.693 -1.144) 6.795 17.098 ( 9.046 -3.526 3.339) 10.267 17.611 ( -7.273 5.124 -2.573) 9.261 ======================= Grid point 163 (65/116) ======================= q-point: (-0.20 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 4.416 -8.118 -2.745) 9.641 1.830 ( -5.755 -5.564 -1.102) 8.080 1.985 ( 1.266 2.179 1.733) 3.058 2.098 ( -3.775 3.087 -2.083) 5.303 2.460 ( 3.087 -0.946 1.071) 3.402 2.568 ( -8.875 1.992 2.525) 9.440 3.393 ( 10.766 7.913 2.615) 13.615 3.467 ( 6.114 14.197 1.640) 15.545 4.358 ( 17.186 -9.900 4.110) 20.255 4.773 ( -12.692 2.632 -5.032) 13.905 5.069 ( 1.647 -5.198 -2.274) 5.908 5.191 ( -7.418 3.577 1.136) 8.314 6.368 ( 9.259 -4.153 9.779) 14.093 6.745 ( -7.561 6.101 -13.440) 16.584 6.948 ( 17.906 -1.497 15.156) 23.507 7.393 ( 4.660 15.502 -18.644) 24.690 7.880 ( 6.451 -6.853 11.049) 14.514 8.220 ( -14.811 1.117 2.210) 15.016 9.122 ( 19.308 -8.133 14.326) 25.381 9.751 ( -14.070 8.169 -11.556) 19.956 10.179 ( 2.151 -4.093 3.870) 6.029 10.352 ( -4.143 2.983 -6.102) 7.956 12.402 ( 1.179 -4.417 -1.595) 4.842 12.579 ( -12.438 4.096 -2.245) 13.286 13.595 ( 3.487 5.384 6.795) 9.344 13.688 ( 1.319 4.849 -4.223) 6.564 14.595 ( 6.907 -2.664 3.824) 8.332 14.731 ( -0.790 2.659 -1.749) 3.279 17.245 ( 11.451 -5.896 1.318) 12.947 17.508 ( -10.288 6.246 -0.356) 12.041 ======================= Grid point 164 (66/116) ======================= q-point: (-0.10 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( -0.921 -6.911 -0.891) 7.029 1.672 ( -5.525 -4.253 0.891) 7.029 2.061 ( 3.094 1.528 -1.932) 3.955 2.061 ( -0.223 3.443 1.932) 3.955 2.485 ( 3.231 -3.836 -2.769) 5.729 2.485 ( -4.938 0.880 2.769) 5.729 3.695 ( 11.722 9.407 -8.169) 17.107 3.695 ( 2.286 14.856 8.169) 17.107 4.532 ( -1.432 -1.983 -2.515) 3.508 4.532 ( -1.001 -2.232 2.515) 3.508 5.083 ( 6.507 -6.429 -2.918) 9.601 5.083 ( -8.821 2.420 2.918) 9.601 6.498 ( -3.343 -5.306 -13.522) 14.906 6.498 ( -2.924 -5.548 13.522) 14.906 7.374 ( -8.139 13.931 -19.241) 25.110 7.374 ( 16.134 -0.083 19.241) 25.110 8.013 ( -5.203 3.359 -14.302) 15.585 8.013 ( 5.511 -2.827 14.302) 15.585 9.463 ( -18.278 9.369 -11.038) 23.317 9.463 ( 17.252 -11.145 11.038) 23.317 10.282 ( -1.841 4.681 -5.330) 7.329 10.282 ( 4.974 0.746 5.330) 7.329 12.470 ( 1.161 3.694 -2.187) 4.447 12.470 ( 2.619 2.852 2.187) 4.447 13.740 ( 4.458 3.594 -5.900) 8.222 13.740 ( 0.884 5.658 5.900) 8.222 14.678 ( -5.238 1.312 -2.600) 5.993 14.678 ( 3.755 -3.880 2.600) 5.993 17.380 ( 11.240 -6.973 -1.554) 13.318 17.380 ( -11.659 6.247 1.554) 13.318 ======================= Grid point 172 (67/116) ======================= q-point: (-0.40 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 0.000 0.671 1.806) 1.926 1.821 ( -0.000 -6.304 -1.222) 6.421 2.027 ( -0.000 -2.061 -0.537) 2.130 2.134 ( -0.000 -3.181 -3.445) 4.689 2.360 ( 0.000 3.416 3.894) 5.180 2.920 ( 0.000 -1.002 6.767) 6.841 2.953 ( -0.000 7.675 -4.050) 8.678 3.314 ( 0.000 7.701 8.123) 11.194 3.714 ( 0.000 -10.572 4.062) 11.325 4.879 ( -0.000 -3.371 -1.500) 3.690 5.192 ( -0.000 3.310 -3.140) 4.562 5.380 ( -0.000 0.882 -6.723) 6.781 5.935 ( 0.000 0.129 11.373) 11.374 6.137 ( -0.000 -3.507 -12.459) 12.943 6.983 ( 0.000 3.100 3.923) 5.000 7.182 ( 0.000 6.107 22.610) 23.421 7.285 ( 0.000 -1.663 3.699) 4.055 8.201 ( 0.000 -11.345 9.267) 14.649 9.561 ( -0.000 8.603 0.332) 8.610 9.726 ( -0.000 -4.454 -6.311) 7.724 10.269 ( -0.000 -1.151 -0.931) 1.481 10.559 ( -0.000 1.803 -6.631) 6.872 12.809 ( -0.000 -7.051 -4.831) 8.547 13.015 ( -0.000 1.276 -5.293) 5.445 13.385 ( 0.000 7.406 9.167) 11.785 13.920 ( -0.000 -2.724 -0.777) 2.832 14.261 ( -0.000 3.640 0.427) 3.665 14.389 ( 0.000 -0.588 3.917) 3.961 16.939 ( 0.000 -3.432 4.161) 5.393 17.737 ( -0.000 5.452 -3.311) 6.378 ======================= Grid point 173 (68/116) ======================= q-point: (-0.30 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( -1.258 -6.001 -1.589) 6.334 1.794 ( 4.621 -6.738 -2.561) 8.562 2.010 ( 0.505 0.216 -1.292) 1.404 2.129 ( 1.053 2.037 -1.050) 2.522 2.429 ( 0.406 4.914 3.408) 5.993 2.955 ( -6.253 4.428 6.520) 10.061 3.035 ( 5.933 2.331 -0.409) 6.388 3.406 ( -3.449 10.728 8.577) 14.161 3.772 ( 13.224 -6.959 4.637) 15.646 4.826 ( 1.321 -5.914 -2.921) 6.727 5.252 ( -0.944 4.797 -4.039) 6.341 5.318 ( -1.512 2.343 -3.491) 4.469 6.055 ( 5.732 4.372 9.537) 11.955 6.203 ( 13.924 -1.778 -5.667) 15.138 6.985 ( -0.891 1.488 1.439) 2.253 7.223 ( -2.169 5.660 3.488) 6.993 7.624 ( 10.463 10.756 15.216) 21.370 8.205 ( 6.496 -11.839 16.518) 21.336 9.360 ( -19.768 -0.586 -4.557) 20.295 9.773 ( 6.290 -2.023 -1.299) 6.734 10.254 ( 0.624 -0.929 -1.829) 2.144 10.489 ( -4.561 1.958 -8.419) 9.773 12.608 ( -9.749 -5.114 -5.387) 12.256 12.958 ( -4.885 0.918 -5.502) 7.415 13.525 ( -0.044 7.316 8.345) 11.098 13.809 ( -7.387 2.447 -0.865) 7.830 14.330 ( 5.272 -1.338 4.565) 7.101 14.552 ( 10.384 2.923 1.306) 10.866 16.960 ( 4.484 -5.463 3.387) 7.837 17.751 ( -3.691 7.206 -1.512) 8.236 ======================= Grid point 174 (69/116) ======================= q-point: (-0.20 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 2.366 -9.835 -4.002) 10.878 1.746 ( 1.968 -10.758 -2.682) 11.261 2.018 ( -0.216 3.170 -2.820) 4.248 2.180 ( -1.432 7.265 1.473) 7.550 2.498 ( -1.215 4.252 3.954) 5.932 2.836 ( -13.922 1.954 5.945) 15.264 3.205 ( 12.019 1.811 -1.261) 12.220 3.609 ( 4.466 14.465 8.020) 17.132 4.005 ( 15.170 -4.292 3.824) 16.222 4.779 ( 2.901 -6.599 -3.342) 7.946 5.112 ( -9.918 0.894 -5.805) 11.526 5.347 ( -3.536 5.629 1.402) 6.794 6.239 ( 4.672 -2.898 4.766) 7.276 6.490 ( 22.636 2.174 -3.423) 22.996 7.028 ( -2.675 5.853 10.077) 11.957 7.319 ( 6.093 8.372 -7.949) 13.054 7.862 ( 1.283 4.833 9.140) 10.418 8.435 ( 4.168 -0.874 15.789) 16.354 8.989 ( -9.320 -7.118 2.009) 11.898 9.820 ( 2.691 -0.777 -3.770) 4.697 10.210 ( -5.972 -1.281 -0.206) 6.111 10.376 ( -1.678 3.551 -8.948) 9.772 12.389 ( -5.911 -2.093 -4.587) 7.770 12.799 ( -10.462 3.385 -5.572) 12.327 13.618 ( 0.628 3.678 1.712) 4.105 13.784 ( -2.801 7.437 4.173) 8.976 14.460 ( 7.968 -3.231 4.441) 9.678 14.718 ( 4.627 2.362 -0.181) 5.198 17.023 ( 7.937 -7.453 2.023) 11.074 17.730 ( -7.310 8.098 0.417) 10.917 ======================= Grid point 183 (70/116) ======================= q-point: (-0.30 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( -0.000 -10.962 -8.226) 13.705 1.594 ( -0.000 -10.166 -2.633) 10.501 2.056 ( 0.000 5.215 4.042) 6.598 2.128 ( -0.000 5.548 -0.770) 5.602 2.505 ( 0.000 6.595 2.985) 7.239 2.969 ( -0.000 -5.351 -1.213) 5.486 3.125 ( 0.000 6.908 12.472) 14.258 3.546 ( -0.000 -5.083 -2.700) 5.756 3.713 ( 0.000 15.658 14.179) 21.124 4.719 ( -0.000 -8.583 -3.747) 9.365 5.301 ( -0.000 9.344 0.307) 9.349 5.322 ( -0.000 2.662 -6.681) 7.191 6.044 ( -0.000 4.198 -4.924) 6.470 6.185 ( 0.000 7.361 14.398) 16.171 6.956 ( -0.000 -1.029 -1.020) 1.448 7.290 ( -0.000 1.052 -2.595) 2.800 7.869 ( 0.000 21.427 27.644) 34.976 8.125 ( 0.000 -10.902 13.288) 17.188 9.443 ( -0.000 -11.626 -10.699) 15.800 9.723 ( 0.000 4.124 3.460) 5.383 10.196 ( -0.000 -2.961 -2.726) 4.024 10.501 ( -0.000 2.718 -8.574) 8.994 12.639 ( -0.000 -2.514 -4.097) 4.806 12.938 ( -0.000 -0.156 -9.156) 9.157 13.670 ( 0.000 7.255 8.473) 11.155 13.847 ( -0.000 -2.915 -1.479) 3.269 14.402 ( 0.000 6.208 4.236) 7.516 14.431 ( 0.000 -0.757 3.403) 3.486 16.886 ( 0.000 -6.794 3.181) 7.502 17.854 ( -0.000 8.659 -0.361) 8.666 ======================= Grid point 184 (71/116) ======================= q-point: (-0.20 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -0.541 -12.690 -6.649) 14.336 1.528 ( 5.764 -13.762 -5.806) 16.010 2.089 ( -3.488 6.862 1.580) 7.858 2.261 ( 3.421 7.720 2.790) 8.893 2.588 ( -0.552 5.788 3.388) 6.729 2.891 ( 3.555 -14.836 -1.059) 15.293 3.219 ( -6.150 7.352 8.658) 12.916 3.582 ( 8.486 4.007 -1.384) 9.486 3.991 ( 2.003 15.229 12.601) 19.868 4.622 ( 2.515 -9.469 -3.157) 10.293 5.243 ( -6.856 3.008 -6.620) 9.994 5.431 ( 1.578 7.946 1.236) 8.195 6.158 ( 8.571 6.033 -5.387) 11.784 6.339 ( -0.630 5.711 13.342) 14.527 7.053 ( 9.415 4.382 2.817) 10.760 7.292 ( 1.189 4.274 -2.925) 5.314 8.035 ( -5.664 0.208 15.190) 16.213 8.405 ( 11.927 10.800 19.219) 25.065 9.133 ( -13.090 -11.123 -7.340) 18.680 9.751 ( -0.333 -1.905 1.307) 2.334 10.203 ( 4.214 -0.869 -2.574) 5.014 10.417 ( -5.503 3.105 -8.803) 10.836 12.488 ( -10.312 -0.186 -4.968) 11.448 12.872 ( -0.860 0.194 -8.952) 8.995 13.693 ( -4.410 2.316 1.942) 5.346 13.887 ( 2.193 3.295 2.847) 4.876 14.381 ( 0.626 -0.970 5.162) 5.289 14.625 ( 8.642 1.578 1.742) 8.956 16.865 ( 3.609 -7.982 2.544) 9.122 17.913 ( -3.677 9.194 0.865) 9.940 ======================= Grid point 194 (72/116) ======================= q-point: (-0.20 -0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -0.000 -14.036 -10.314) 17.418 1.261 ( -0.000 -15.912 -6.217) 17.084 2.235 ( 0.000 -1.944 6.734) 7.009 2.263 ( -0.000 6.584 -0.052) 6.585 2.657 ( 0.000 -17.897 -1.877) 17.995 2.688 ( 0.000 8.029 2.530) 8.418 3.437 ( 0.000 6.623 11.569) 13.331 3.518 ( -0.000 6.296 -4.597) 7.796 4.246 ( 0.000 17.949 13.822) 22.654 4.479 ( -0.000 -9.881 -3.990) 10.656 5.279 ( -0.000 1.667 -7.254) 7.443 5.507 ( 0.000 8.496 1.343) 8.601 6.142 ( -0.000 11.541 -2.520) 11.813 6.593 ( 0.000 13.616 12.579) 18.537 6.976 ( 0.000 1.316 4.006) 4.216 7.291 ( -0.000 3.736 -0.906) 3.844 8.143 ( 0.000 -6.281 14.580) 15.875 8.569 ( 0.000 13.184 8.298) 15.579 9.096 ( 0.000 -7.440 1.733) 7.639 9.777 ( -0.000 -1.023 -1.352) 1.696 10.115 ( -0.000 0.309 -3.862) 3.874 10.444 ( -0.000 2.316 -6.301) 6.713 12.631 ( -0.000 5.352 -0.881) 5.424 12.717 ( -0.000 -6.603 -14.962) 16.355 13.783 ( -0.000 -1.381 -1.127) 1.782 13.868 ( 0.000 3.869 4.701) 6.088 14.435 ( 0.000 -2.993 2.266) 3.754 14.543 ( 0.000 0.465 4.508) 4.532 16.774 ( 0.000 -8.182 2.638) 8.597 18.043 ( 0.000 9.350 1.166) 9.422 ======================= Grid point 229 (73/116) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 0.000 -0.000 20.660) 20.660 0.871 ( 0.000 -0.000 20.660) 20.660 1.370 ( 0.000 -0.000 28.025) 28.025 2.421 ( 0.000 -0.000 1.592) 1.592 2.421 ( 0.000 -0.000 1.592) 1.592 2.835 ( -0.000 0.000 -9.407) 9.407 3.808 ( 0.000 -0.000 5.237) 5.237 3.808 ( 0.000 -0.000 5.237) 5.237 4.061 ( -0.000 0.000 -0.015) 0.015 5.033 ( -0.000 0.000 -4.048) 4.048 5.033 ( -0.000 0.000 -4.048) 4.048 5.381 ( -0.000 0.000 -10.257) 10.257 6.565 ( -0.000 0.000 -2.652) 2.652 6.565 ( -0.000 0.000 -2.652) 2.652 7.491 ( -0.000 0.000 -2.404) 2.404 8.169 ( 0.000 -0.000 1.311) 1.311 8.169 ( 0.000 -0.000 1.311) 1.311 8.173 ( -0.000 0.000 -17.794) 17.794 9.279 ( 0.000 -0.000 4.597) 4.597 9.279 ( 0.000 -0.000 4.597) 4.597 10.587 ( 0.000 0.000 0.082) 0.082 10.587 ( -0.000 -0.000 0.082) 0.082 13.250 ( 0.000 -0.000 4.132) 4.132 13.250 ( 0.000 -0.000 4.132) 4.132 13.365 ( 0.000 -0.000 13.981) 13.981 13.992 ( 0.000 -0.000 0.632) 0.632 14.076 ( -0.000 0.000 -4.716) 4.716 14.076 ( -0.000 0.000 -4.716) 4.716 16.222 ( 0.000 -0.000 12.197) 12.197 18.215 ( -0.000 0.000 -8.343) 8.343 ======================= Grid point 230 (74/116) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 0.613 0.354 18.659) 18.672 1.202 ( 6.019 3.475 19.347) 20.558 1.739 ( 17.009 9.820 18.774) 27.170 2.363 ( -3.322 -1.918 -2.066) 4.357 2.488 ( 3.083 1.780 -1.687) 3.940 2.736 ( -2.923 -1.688 -9.763) 10.330 3.608 ( -11.552 -6.669 2.422) 13.557 4.026 ( 7.294 4.211 10.502) 13.463 4.122 ( 3.861 2.229 2.859) 5.296 4.813 ( -8.087 -4.669 -8.799) 12.831 5.057 ( -2.274 -1.313 -4.290) 5.030 5.384 ( 4.751 2.743 -8.955) 10.501 6.503 ( -1.953 -1.128 1.884) 2.939 6.704 ( 7.120 4.111 -3.374) 8.887 7.390 ( -5.011 -2.893 -2.455) 6.286 7.777 ( -13.197 -7.619 -9.653) 18.039 8.127 ( -3.109 -1.795 -2.738) 4.515 8.262 ( 1.320 0.762 -9.836) 9.954 9.177 ( -9.208 -5.316 8.271) 13.471 9.460 ( 8.564 4.944 8.228) 12.864 10.478 ( -3.848 -2.222 -0.383) 4.460 10.576 ( -4.634 -2.676 -0.123) 5.353 13.041 ( -9.657 -5.575 12.741) 16.931 13.214 ( -7.051 -4.071 5.716) 9.948 13.649 ( 5.762 3.326 2.895) 7.255 13.908 ( -1.834 -1.059 -2.945) 3.627 14.046 ( 4.535 2.618 -5.492) 7.589 14.312 ( 13.296 7.677 -1.317) 15.410 16.405 ( 7.233 4.176 9.753) 12.841 18.117 ( -3.273 -1.890 -9.645) 10.359 ======================= Grid point 231 (75/116) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 6.841 3.950 13.759) 15.865 1.412 ( 2.799 1.616 16.614) 16.926 2.240 ( 16.353 9.441 7.276) 20.236 2.256 ( -3.679 -2.124 -3.681) 5.620 2.516 ( 1.345 0.777 -3.439) 3.773 2.578 ( -5.262 -3.038 -9.027) 10.882 3.339 ( -11.947 -6.897 -0.487) 13.803 4.265 ( 6.348 3.665 12.937) 14.869 4.293 ( 8.582 4.955 7.058) 12.166 4.550 ( -8.381 -4.839 -13.430) 16.554 4.939 ( -4.994 -2.883 -4.248) 7.162 5.401 ( 1.125 0.649 -7.538) 7.649 6.520 ( -0.028 -0.016 9.297) 9.297 6.668 ( -7.280 -4.203 -7.332) 11.154 7.278 ( -2.500 -1.443 -5.762) 6.445 7.457 ( -11.504 -6.642 -9.038) 16.067 8.031 ( -2.500 -1.443 -0.461) 2.923 8.277 ( 8.564 4.945 -9.448) 13.677 9.027 ( -9.148 -5.282 11.588) 15.680 9.732 ( 9.544 5.510 8.184) 13.727 10.402 ( -9.735 -5.621 -1.024) 11.288 10.439 ( 0.580 0.335 -1.700) 1.827 12.949 ( -6.482 -3.743 9.996) 12.488 13.064 ( -8.735 -5.043 5.566) 11.520 13.683 ( -0.471 -0.272 -1.495) 1.591 13.875 ( 0.378 0.218 -3.374) 3.402 14.165 ( 6.814 3.934 -4.818) 9.226 14.567 ( 9.091 5.249 -1.139) 10.559 16.637 ( 8.117 4.686 7.850) 12.226 17.938 ( -6.428 -3.711 -10.506) 12.863 ======================= Grid point 232 (76/116) ======================= q-point: ( 0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 7.215 4.165 7.831) 11.434 1.573 ( 2.678 1.546 12.960) 13.324 2.201 ( 0.554 0.320 1.242) 1.397 2.390 ( -5.783 -3.339 -7.593) 10.112 2.393 ( -2.693 -1.555 -3.964) 5.038 2.575 ( 1.327 0.766 -0.047) 1.533 3.164 ( 0.911 0.526 -3.549) 3.702 4.261 ( -7.627 -4.404 -17.179) 19.305 4.446 ( 1.268 0.732 8.991) 9.110 4.589 ( 11.985 6.920 8.876) 16.441 4.794 ( -5.164 -2.982 -1.191) 6.081 5.333 ( -3.068 -1.771 -5.302) 6.376 6.378 ( -10.145 -5.857 -13.384) 17.787 6.602 ( 0.005 0.003 12.106) 12.106 7.134 ( -11.732 -6.773 -2.776) 13.828 7.170 ( -1.926 -1.112 -12.062) 12.266 8.090 ( 5.968 3.446 9.207) 11.501 8.436 ( 9.871 5.699 -19.626) 22.696 8.968 ( -3.980 -2.298 20.271) 20.786 9.947 ( 2.591 1.496 3.687) 4.748 10.173 ( -6.399 -3.694 -1.415) 7.523 10.447 ( 0.871 0.503 -3.492) 3.634 12.859 ( -6.672 -3.852 7.164) 10.520 12.914 ( -7.282 -4.204 4.260) 9.426 13.668 ( 1.398 0.807 -4.482) 4.764 13.869 ( 0.599 0.346 -1.924) 2.045 14.249 ( 3.987 2.302 -5.827) 7.426 14.689 ( 2.590 1.495 -2.113) 3.662 16.895 ( 10.318 5.957 7.805) 14.243 17.695 ( -8.539 -4.930 -10.333) 14.283 ======================= Grid point 233 (77/116) ======================= q-point: ( 0.60 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 6.098 3.520 4.180) 8.188 1.692 ( -0.011 -0.007 10.463) 10.463 2.157 ( -6.964 -4.021 -1.498) 8.180 2.223 ( -7.944 -4.587 -4.979) 10.437 2.387 ( 8.799 5.080 3.815) 10.853 2.504 ( -4.240 -2.448 0.262) 4.902 3.296 ( 11.059 6.385 -10.044) 16.247 3.998 ( -3.693 -2.132 -19.516) 19.976 4.342 ( -11.566 -6.678 -3.387) 13.778 4.763 ( -0.265 -0.153 6.581) 6.588 4.913 ( 11.097 6.407 6.546) 14.389 5.211 ( -5.222 -3.015 -0.791) 6.081 6.089 ( -6.530 -3.770 -13.043) 15.065 6.632 ( -2.357 -1.361 1.326) 3.028 6.951 ( -3.127 -1.805 -0.554) 3.653 7.077 ( 0.613 0.354 -6.267) 6.307 8.385 ( 10.553 6.093 15.107) 19.409 8.394 ( 0.873 0.504 -21.847) 21.870 9.115 ( 2.873 1.659 18.881) 19.170 9.767 ( -11.151 -6.438 -5.750) 14.102 10.231 ( 5.399 3.117 1.365) 6.382 10.401 ( -3.050 -1.761 -3.906) 5.260 12.749 ( -6.489 -3.746 4.894) 8.950 12.802 ( -4.915 -2.838 3.959) 6.920 13.691 ( 3.574 2.063 -5.896) 7.196 13.875 ( 0.336 0.194 0.149) 0.416 14.297 ( 4.753 2.744 -6.563) 8.555 14.668 ( -2.231 -1.288 -3.294) 4.181 17.206 ( 12.379 7.147 7.284) 16.043 17.428 ( -9.141 -5.278 -8.675) 13.663 ======================= Grid point 234 (78/116) ======================= q-point: (-0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( -7.641 -4.412 6.721) 11.092 1.680 ( -0.736 -0.425 2.661) 2.794 2.035 ( 0.304 0.175 -1.668) 1.704 2.057 ( -2.740 -1.582 -2.421) 3.984 2.469 ( 1.661 0.959 -0.031) 1.918 2.666 ( 10.619 6.131 8.098) 14.694 3.418 ( 6.439 3.717 -15.624) 17.303 3.893 ( 6.559 3.787 -17.811) 19.354 3.961 ( -17.985 -10.384 -6.142) 21.657 4.768 ( -3.897 -2.250 4.416) 6.305 5.132 ( -1.962 -1.133 4.873) 5.374 5.152 ( 7.921 4.573 0.715) 9.175 5.945 ( -0.682 -0.394 -4.208) 4.281 6.543 ( -0.652 -0.376 -11.818) 11.842 6.953 ( 3.024 1.746 -3.238) 4.762 7.111 ( 2.151 1.242 3.569) 4.348 8.282 ( 3.342 1.929 -19.116) 19.502 8.621 ( 0.412 0.238 4.694) 4.718 9.267 ( 0.232 0.134 11.912) 11.915 9.556 ( -2.506 -1.447 0.480) 2.934 10.268 ( -6.263 -3.616 -1.587) 7.404 10.333 ( 3.378 1.950 -0.922) 4.008 12.643 ( -4.844 -2.797 2.661) 6.194 12.748 ( -2.901 -1.675 5.878) 6.766 13.744 ( 4.504 2.600 -5.774) 7.771 13.874 ( -1.177 -0.679 1.050) 1.717 14.390 ( 7.061 4.077 -6.344) 10.331 14.575 ( -3.203 -1.849 -3.636) 5.186 17.175 ( -8.623 -4.979 -6.027) 11.639 17.535 ( 12.472 7.201 5.340) 15.359 ======================= Grid point 235 (79/116) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( -13.184 -7.612 4.523) 15.882 1.528 ( -11.874 -6.855 3.398) 14.126 2.109 ( 6.374 3.680 1.077) 7.439 2.153 ( 8.649 4.994 -4.855) 11.105 2.555 ( 5.681 3.280 -1.592) 6.750 2.885 ( 0.255 0.147 6.546) 6.553 3.416 ( 4.284 2.473 -15.511) 16.281 3.539 ( -12.693 -7.328 -1.607) 14.744 4.019 ( 13.148 7.591 -15.656) 21.808 4.648 ( -8.084 -4.667 3.271) 9.891 5.184 ( 1.995 1.152 7.087) 7.452 5.320 ( 8.358 4.825 -1.460) 9.761 5.981 ( 3.881 2.241 1.652) 4.776 6.497 ( 5.303 3.061 -15.189) 16.376 6.985 ( 1.651 0.953 -4.933) 5.289 7.194 ( 2.683 1.549 4.579) 5.529 8.342 ( 12.442 7.183 -15.510) 21.142 8.442 ( -10.103 -5.833 -12.801) 17.320 9.257 ( -6.176 -3.565 4.782) 8.586 9.668 ( 5.225 3.017 10.241) 11.886 10.141 ( -4.425 -2.555 2.430) 5.658 10.383 ( 1.722 0.994 0.332) 2.016 12.585 ( -1.017 -0.587 1.236) 1.705 12.736 ( -3.238 -1.869 9.540) 10.247 13.811 ( 4.524 2.612 -5.214) 7.381 13.830 ( -2.882 -1.664 0.650) 3.391 14.496 ( -1.853 -1.070 -2.834) 3.551 14.503 ( 5.722 3.303 -5.594) 8.657 16.959 ( -7.682 -4.435 -3.603) 9.574 17.826 ( 10.726 6.193 2.279) 12.593 ======================= Grid point 240 (80/116) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 0.000 8.494 15.883) 18.012 1.322 ( 0.000 9.726 18.521) 20.920 1.802 ( 0.000 9.554 16.543) 19.103 2.358 ( -0.000 -2.951 -4.658) 5.514 2.443 ( -0.000 -0.506 -1.311) 1.405 2.674 ( -0.000 -2.171 -10.190) 10.419 3.678 ( 0.000 -12.358 5.405) 13.488 3.945 ( 0.000 -2.647 9.084) 9.462 4.245 ( 0.000 12.138 6.562) 13.799 4.640 ( -0.000 -20.267 -9.249) 22.278 5.174 ( -0.000 10.067 -4.670) 11.097 5.289 ( -0.000 4.564 -11.181) 12.077 6.585 ( -0.000 2.011 -0.184) 2.019 6.613 ( 0.000 0.448 3.466) 3.495 7.309 ( 0.000 -13.452 -0.868) 13.480 7.636 ( -0.000 -19.471 -10.905) 22.316 8.137 ( -0.000 3.924 -15.506) 15.995 8.258 ( -0.000 6.869 -3.842) 7.871 9.363 ( 0.000 -5.629 7.433) 9.324 9.383 ( 0.000 -0.873 15.128) 15.153 10.401 ( -0.000 -11.146 -2.419) 11.406 10.639 ( -0.000 2.077 -1.004) 2.307 13.135 ( 0.000 -12.857 4.798) 13.723 13.190 ( 0.000 -7.763 10.172) 12.796 13.758 ( 0.000 11.856 5.752) 13.178 13.829 ( -0.000 -5.271 -5.268) 7.452 14.119 ( -0.000 7.640 -3.207) 8.286 14.207 ( -0.000 10.229 -2.212) 10.466 16.479 ( 0.000 6.025 12.316) 13.711 18.054 ( -0.000 -2.618 -10.975) 11.283 ======================= Grid point 241 (81/116) ======================= q-point: ( 0.40 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( -3.745 10.973 13.745) 17.982 1.526 ( -0.046 4.062 17.010) 17.488 2.105 ( 11.904 5.411 4.774) 13.921 2.281 ( -1.261 1.993 -3.239) 4.007 2.444 ( 2.469 -1.986 -3.589) 4.787 2.562 ( -2.503 -2.043 -9.437) 9.974 3.464 ( -11.380 -11.931 3.923) 16.948 4.103 ( 11.313 -4.352 10.721) 16.182 4.350 ( -0.412 -18.194 -9.119) 20.356 4.436 ( 1.947 7.935 7.255) 10.927 5.107 ( -9.901 9.190 -7.258) 15.335 5.326 ( 3.123 3.155 -8.653) 9.725 6.507 ( -2.645 -8.941 3.029) 9.804 6.697 ( 1.660 -2.883 3.822) 5.067 7.206 ( 1.386 -9.519 -3.622) 10.278 7.401 ( -1.145 -8.723 -6.164) 10.742 8.027 ( 0.856 -0.248 -14.516) 14.543 8.267 ( -5.477 8.476 -4.530) 11.062 9.202 ( -9.512 -7.945 12.427) 17.551 9.630 ( 11.528 -1.751 11.893) 16.655 10.290 ( 1.195 -9.118 -3.629) 9.886 10.589 ( -6.348 2.637 -2.399) 7.281 12.987 ( -4.622 -11.869 7.634) 14.850 13.191 ( -1.539 -5.069 5.481) 7.623 13.692 ( -4.376 -2.101 -2.573) 5.494 13.867 ( -1.177 2.483 -4.485) 5.260 14.143 ( 0.434 8.678 0.696) 8.717 14.438 ( 11.524 6.432 -2.258) 13.389 16.649 ( 3.838 5.004 11.190) 12.845 17.917 ( -3.734 -3.121 -11.815) 12.778 ======================= Grid point 242 (82/116) ======================= q-point: ( 0.50 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -0.466 10.188 9.876) 14.197 1.657 ( 0.313 1.858 14.138) 14.263 2.167 ( 2.749 -1.765 -2.406) 4.058 2.343 ( -1.340 -3.998 -3.141) 5.258 2.415 ( -1.888 -0.456 -5.987) 6.294 2.541 ( 5.516 6.420 -3.074) 9.005 3.191 ( -8.491 -8.041 1.405) 11.778 4.034 ( 0.067 -21.428 -14.156) 25.682 4.380 ( 13.379 -3.777 11.700) 18.171 4.630 ( 1.833 9.646 7.336) 12.257 4.964 ( -11.102 7.944 -4.917) 14.510 5.311 ( -0.366 0.084 -6.842) 6.853 6.347 ( -4.291 -12.912 0.675) 13.623 6.663 ( -2.607 -7.446 5.302) 9.505 7.045 ( -4.027 -2.884 -13.718) 14.585 7.377 ( -3.277 4.435 5.910) 8.083 8.014 ( 10.173 -4.429 -12.602) 16.790 8.231 ( -1.443 7.003 -5.167) 8.822 9.115 ( -3.114 -6.657 17.383) 18.873 9.863 ( 9.765 -3.913 7.565) 12.957 10.181 ( -3.197 -5.020 -4.528) 7.478 10.493 ( -5.046 3.941 -4.108) 7.608 12.861 ( -3.501 -10.820 7.825) 13.805 13.101 ( -7.793 -2.847 3.315) 8.935 13.596 ( -0.468 -3.155 -4.491) 5.508 13.812 ( 0.640 -2.416 -6.588) 7.047 14.247 ( 0.762 7.344 0.471) 7.398 14.624 ( 6.361 3.088 -2.918) 7.650 16.861 ( 7.181 4.723 10.417) 13.505 17.714 ( -6.908 -2.964 -11.744) 13.944 ======================= Grid point 243 (83/116) ======================= q-point: ( 0.60 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( -0.023 8.334 5.208) 9.827 1.775 ( 1.049 1.816 11.788) 11.973 2.183 ( -2.346 -7.049 -4.913) 8.907 2.234 ( -1.656 -1.889 0.421) 2.548 2.361 ( 1.685 4.194 -0.663) 4.569 2.549 ( -4.424 -2.318 -1.402) 5.188 3.143 ( 6.055 2.842 -4.599) 8.117 3.740 ( 1.723 -18.522 -16.614) 24.941 4.565 ( -7.537 4.885 -0.068) 8.982 4.692 ( 4.472 -3.200 2.919) 6.225 4.943 ( 0.735 7.931 6.017) 9.982 5.235 ( -2.545 -2.508 -2.934) 4.623 6.148 ( -9.160 -0.556 -3.761) 9.917 6.604 ( 3.153 -9.826 4.446) 11.236 6.859 ( -4.527 0.813 -15.825) 16.480 7.362 ( -13.055 11.099 7.933) 18.883 8.046 ( 11.127 -10.256 -16.844) 22.644 8.359 ( 10.980 5.408 3.770) 12.807 9.203 ( 3.331 -3.334 19.753) 20.308 9.825 ( -8.017 -6.417 -9.516) 14.000 10.159 ( 4.540 -0.314 4.915) 6.699 10.429 ( -3.183 1.840 -5.080) 6.271 12.754 ( -3.047 -9.963 6.314) 12.182 12.940 ( -8.428 -4.315 3.124) 9.971 13.567 ( 4.299 -2.257 -6.150) 7.836 13.771 ( 4.298 -6.055 -4.838) 8.862 14.321 ( -0.844 9.052 -0.660) 9.115 14.673 ( -0.114 1.382 -4.013) 4.246 17.127 ( 10.477 4.949 9.273) 14.841 17.480 ( -8.663 -2.145 -10.187) 13.543 ======================= Grid point 244 (84/116) ======================= q-point: (-0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 0.620 3.674 1.389) 3.976 1.827 ( -6.522 -0.789 8.502) 10.744 2.039 ( -3.410 -3.999 -1.616) 5.499 2.107 ( -4.591 -0.773 -1.828) 5.002 2.452 ( -0.619 -1.621 -0.686) 1.866 2.597 ( 11.023 6.599 7.095) 14.676 3.246 ( 5.798 2.290 -11.473) 13.057 3.566 ( 8.606 -9.242 -14.922) 19.549 4.274 ( -21.518 5.025 -9.661) 24.117 4.799 ( 2.722 -3.514 6.575) 7.937 5.066 ( 2.459 0.873 1.649) 3.087 5.192 ( 0.858 0.838 3.251) 3.466 6.022 ( -6.549 7.595 -1.887) 10.205 6.550 ( -6.754 6.033 -13.833) 16.534 6.796 ( 8.585 -6.024 1.757) 10.634 7.295 ( -9.899 7.537 4.569) 13.254 7.986 ( 8.304 -5.778 -20.707) 23.046 8.628 ( 7.461 0.766 5.227) 9.142 9.351 ( -1.492 -1.151 9.445) 9.631 9.562 ( -2.182 -3.057 -4.283) 5.697 10.254 ( 2.761 -2.625 4.161) 5.642 10.341 ( -3.465 -0.362 -3.435) 4.892 12.637 ( -2.860 -10.579 3.644) 11.548 12.820 ( -2.968 -4.851 5.621) 7.996 13.599 ( 6.186 -2.054 -5.612) 8.601 13.783 ( 6.713 -4.967 -3.494) 9.052 14.397 ( -0.901 10.628 -1.778) 10.814 14.618 ( -3.812 1.955 -4.377) 6.125 17.248 ( -8.923 -1.389 -7.299) 11.612 17.426 ( 11.841 4.613 6.690) 14.362 ======================= Grid point 245 (85/116) ======================= q-point: (-0.20 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( -9.629 -6.720 1.971) 11.906 1.728 ( -10.052 0.265 3.963) 10.808 1.985 ( 2.861 -1.093 0.729) 3.148 2.128 ( 3.610 5.025 -0.804) 6.239 2.489 ( 4.410 3.033 -2.190) 5.783 2.893 ( 8.324 5.332 7.546) 12.436 3.218 ( 4.042 -4.041 -13.312) 14.487 3.600 ( 4.526 -0.191 -10.130) 11.097 3.931 ( -11.855 7.676 -10.202) 17.422 4.767 ( -6.360 -2.182 3.043) 7.380 5.129 ( 5.459 -3.632 6.377) 9.146 5.290 ( 3.758 5.696 0.467) 6.840 6.045 ( -2.424 10.336 2.849) 10.992 6.394 ( -3.741 4.846 -16.131) 17.254 6.948 ( 6.321 3.257 2.307) 7.476 7.248 ( -3.071 2.177 1.688) 4.126 7.993 ( 12.123 0.696 -19.909) 23.320 8.563 ( -11.350 2.698 -12.809) 17.326 9.257 ( 0.499 -12.759 3.656) 13.282 9.693 ( 3.801 4.918 7.998) 10.129 10.215 ( -3.542 -0.707 2.155) 4.205 10.338 ( 3.116 -3.366 3.456) 5.743 12.521 ( -0.120 -10.947 3.088) 11.375 12.816 ( 0.942 -3.058 7.765) 8.399 13.651 ( 5.960 -2.595 -3.559) 7.411 13.837 ( 5.096 -0.683 -3.488) 6.213 14.430 ( -2.477 4.866 -5.115) 7.482 14.584 ( -1.776 7.526 -1.872) 7.956 17.045 ( -8.912 -0.864 -4.528) 10.033 17.701 ( 11.530 3.200 3.208) 12.388 ======================= Grid point 251 (86/116) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 0.000 6.485 11.997) 13.638 1.720 ( 0.000 7.197 14.924) 16.569 2.028 ( -0.000 -0.442 -1.915) 1.965 2.314 ( -0.000 9.252 -2.989) 9.723 2.377 ( -0.000 -3.052 -1.447) 3.377 2.494 ( -0.000 -2.527 -9.572) 9.900 3.478 ( 0.000 -15.746 6.538) 17.049 4.024 ( 0.000 -4.255 11.912) 12.649 4.049 ( -0.000 -23.879 -12.130) 26.783 4.581 ( 0.000 9.439 9.723) 13.551 5.232 ( -0.000 4.667 -11.255) 12.184 5.275 ( -0.000 7.742 -6.211) 9.925 6.463 ( 0.000 -15.339 0.741) 15.356 6.624 ( 0.000 -6.517 7.894) 10.236 7.101 ( 0.000 -8.405 3.500) 9.105 7.320 ( -0.000 -0.885 -4.403) 4.491 7.826 ( -0.000 -10.432 -22.370) 24.682 8.414 ( 0.000 6.692 5.895) 8.918 9.269 ( 0.000 -9.297 2.849) 9.723 9.592 ( 0.000 -0.784 16.103) 16.122 10.184 ( -0.000 -3.884 -4.084) 5.636 10.636 ( -0.000 0.931 -4.182) 4.284 12.980 ( 0.000 -9.483 7.013) 11.795 13.155 ( 0.000 -5.571 3.226) 6.438 13.649 ( -0.000 -5.312 -7.331) 9.053 13.942 ( 0.000 3.853 0.608) 3.901 14.280 ( 0.000 7.047 2.567) 7.500 14.306 ( -0.000 3.620 -4.062) 5.441 16.740 ( 0.000 3.795 11.726) 12.325 17.840 ( -0.000 -2.366 -12.425) 12.648 ======================= Grid point 252 (87/116) ======================= q-point: ( 0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( -0.315 4.558 9.093) 10.176 1.810 ( -4.573 4.750 11.525) 13.278 2.052 ( 4.708 -1.693 -3.309) 5.999 2.328 ( -1.454 -2.618 0.001) 2.995 2.384 ( -0.990 -0.948 -7.153) 7.283 2.484 ( 6.303 9.715 -4.905) 12.577 3.275 ( -9.304 -13.484 6.122) 17.489 3.728 ( -0.596 -22.298 -12.553) 25.596 4.179 ( 12.355 -6.599 12.446) 18.737 4.737 ( 1.223 7.262 7.766) 10.703 5.163 ( -5.842 7.127 -8.687) 12.664 5.278 ( -1.207 2.917 -6.403) 7.139 6.290 ( -1.083 -15.248 5.517) 16.251 6.629 ( -1.617 -8.700 6.780) 11.148 7.041 ( -1.003 -1.132 -4.303) 4.561 7.350 ( 5.370 -1.973 -2.528) 6.254 7.620 ( 8.985 -14.114 -12.502) 20.887 8.450 ( -8.064 7.414 4.739) 11.936 9.168 ( -2.518 -8.437 7.011) 11.255 9.737 ( 6.077 -2.039 9.330) 11.320 10.158 ( 0.182 1.510 -2.927) 3.298 10.571 ( -4.128 1.305 -5.924) 7.338 12.907 ( -4.829 -6.575 8.425) 11.727 13.121 ( -0.299 -5.626 0.113) 5.635 13.544 ( 0.199 -6.377 -5.735) 8.579 13.830 ( -10.763 1.094 -5.994) 12.368 14.309 ( 1.356 2.955 4.864) 5.851 14.483 ( 10.341 2.550 -3.600) 11.243 16.880 ( 3.690 2.670 11.210) 12.100 17.706 ( -3.813 -1.071 -12.224) 12.849 ======================= Grid point 253 (88/116) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 1.165 5.876 7.307) 9.449 1.843 ( -2.191 1.991 7.166) 7.753 2.093 ( 2.220 -2.138 -2.139) 3.752 2.248 ( -2.252 -2.995 -2.021) 4.257 2.353 ( 1.551 0.637 0.399) 1.723 2.585 ( -1.427 3.919 -5.671) 7.040 3.093 ( -1.916 -4.404 2.700) 5.510 3.438 ( 0.219 -17.540 -12.646) 21.625 4.432 ( 15.043 -7.677 11.942) 20.684 4.811 ( -5.347 6.151 -2.857) 8.636 5.082 ( -5.509 6.240 0.106) 8.325 5.226 ( -1.712 -0.223 -4.770) 5.073 6.259 ( 2.880 -4.731 9.111) 10.663 6.481 ( -6.389 -8.942 4.396) 11.836 6.950 ( -8.319 7.315 -11.428) 15.916 7.349 ( 14.521 -11.898 -22.111) 29.005 7.775 ( 12.200 -3.947 16.464) 20.868 8.367 ( -9.427 7.767 -2.612) 12.490 9.171 ( 5.461 -10.888 16.203) 20.271 9.802 ( -1.305 -1.737 -4.572) 5.062 10.167 ( -0.191 2.240 2.894) 3.664 10.469 ( -4.087 1.857 -7.012) 8.326 12.802 ( -6.520 -6.800 7.893) 12.290 13.003 ( -5.602 -7.907 -1.412) 9.792 13.468 ( 1.173 -4.911 -2.344) 5.567 13.647 ( -2.807 -1.258 -8.454) 8.996 14.404 ( 1.503 4.202 4.648) 6.444 14.615 ( 5.682 1.629 -4.553) 7.461 17.072 ( 7.754 2.037 10.046) 12.853 17.534 ( -6.730 0.710 -10.753) 12.705 ======================= Grid point 254 (89/116) ======================= q-point: ( 0.70 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( -5.599 5.540 1.794) 8.079 1.931 ( 3.424 -1.115 6.318) 7.272 2.018 ( -3.455 -4.398 0.505) 5.615 2.155 ( -3.895 -2.555 -3.405) 5.770 2.469 ( -1.405 0.303 0.396) 1.491 2.514 ( 6.295 2.458 2.532) 7.216 3.126 ( 2.904 0.419 -4.390) 5.280 3.276 ( 6.456 -4.867 -10.413) 13.183 4.613 ( -17.562 6.951 -9.294) 21.051 4.674 ( 11.745 -6.977 9.523) 16.653 5.098 ( -1.895 2.186 1.944) 3.485 5.180 ( 0.996 -0.980 0.141) 1.404 6.271 ( -10.663 10.015 4.011) 15.168 6.502 ( 12.654 -6.143 7.936) 16.151 6.780 ( -10.259 9.661 -11.904) 18.447 7.315 ( 9.118 -6.656 -21.567) 24.342 7.920 ( -9.660 5.498 9.821) 14.832 8.403 ( 14.820 -6.115 0.775) 16.051 9.352 ( 11.363 -7.457 18.638) 23.067 9.578 ( -13.094 0.487 -16.456) 21.035 10.235 ( 2.014 -0.736 6.862) 7.189 10.369 ( -3.885 0.312 -6.200) 7.323 12.656 ( -7.457 -8.003 4.752) 11.926 12.808 ( -3.108 -11.622 0.978) 12.070 13.471 ( 3.650 -1.243 -0.378) 3.874 13.606 ( 4.655 -0.531 -7.433) 8.786 14.502 ( 0.515 6.462 3.262) 7.257 14.647 ( -0.023 2.353 -4.856) 5.396 17.304 ( 9.033 1.252 6.715) 11.325 17.358 ( -6.911 2.202 -7.083) 10.138 ======================= Grid point 255 (90/116) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -8.114 -1.322 0.217) 8.223 1.891 ( -6.570 -1.257 4.157) 7.876 1.988 ( -0.489 -1.391 0.197) 1.487 2.096 ( 1.640 -0.915 0.528) 1.950 2.444 ( 1.333 2.463 -2.242) 3.587 2.744 ( 13.265 -3.892 1.256) 13.881 3.123 ( 0.300 5.286 -1.825) 5.600 3.404 ( 11.375 6.554 -10.101) 16.564 4.269 ( -22.027 7.874 -8.649) 24.940 4.814 ( 3.230 -3.888 5.953) 7.810 5.077 ( -0.275 -2.921 4.262) 5.174 5.245 ( 5.361 0.050 0.498) 5.384 6.264 ( -6.261 12.268 2.665) 14.029 6.531 ( -10.413 9.806 -8.445) 16.611 6.857 ( 10.448 5.322 6.605) 13.457 7.246 ( 2.627 -0.908 -13.675) 13.955 7.848 ( -4.445 6.407 -3.763) 8.658 8.546 ( 7.564 -10.718 -2.402) 13.337 9.205 ( -12.459 0.187 -15.363) 19.781 9.662 ( 12.435 -2.433 14.561) 19.302 10.255 ( -2.703 -1.326 -1.812) 3.514 10.303 ( 0.878 -2.619 5.555) 6.204 12.478 ( -5.047 -8.808 2.505) 10.456 12.735 ( 4.748 -10.733 4.844) 12.697 13.542 ( 4.082 1.778 -0.479) 4.479 13.672 ( 7.778 0.508 -5.763) 9.693 14.543 ( -5.149 6.100 -2.950) 8.510 14.652 ( 0.766 4.942 -0.276) 5.009 17.184 ( -9.640 3.206 -4.686) 11.188 17.543 ( 11.449 -0.471 3.874) 12.096 ======================= Grid point 262 (91/116) ======================= q-point: ( 0.50 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 0.000 -1.929 2.517) 3.172 1.975 ( 0.000 0.907 9.514) 9.558 1.998 ( 0.000 2.834 1.231) 3.090 2.298 ( -0.000 -2.272 -7.236) 7.584 2.355 ( 0.000 -2.616 2.569) 3.667 2.503 ( -0.000 13.935 -6.608) 15.422 3.267 ( 0.000 -16.078 8.488) 18.181 3.463 ( -0.000 -17.099 -9.804) 19.710 4.070 ( 0.000 -8.317 12.292) 14.842 4.835 ( 0.000 4.488 6.382) 7.803 5.166 ( -0.000 3.171 -9.439) 9.957 5.321 ( -0.000 5.485 -5.929) 8.078 6.172 ( 0.000 -14.827 5.088) 15.675 6.632 ( 0.000 -7.046 5.902) 9.191 6.924 ( -0.000 -12.406 -4.046) 13.049 7.317 ( -0.000 -11.819 -3.014) 12.197 7.331 ( 0.000 1.127 0.678) 1.315 8.593 ( 0.000 -3.791 12.049) 12.632 9.173 ( -0.000 1.476 -1.202) 1.903 9.736 ( 0.000 0.642 4.291) 4.339 10.180 ( -0.000 4.462 0.524) 4.493 10.569 ( -0.000 0.493 -7.216) 7.233 12.970 ( 0.000 -3.074 8.458) 9.000 13.069 ( -0.000 -3.707 -1.899) 4.165 13.417 ( -0.000 -7.530 -6.833) 10.168 13.976 ( -0.000 1.248 -2.146) 2.482 14.260 ( -0.000 -0.981 -4.621) 4.724 14.405 ( 0.000 0.307 5.241) 5.250 16.938 ( 0.000 0.615 10.755) 10.772 17.656 ( -0.000 1.014 -11.857) 11.900 ======================= Grid point 263 (92/116) ======================= q-point: ( 0.60 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 5.110 -1.676 1.038) 5.477 1.985 ( -3.143 -0.268 5.716) 6.528 2.063 ( 1.651 0.622 2.918) 3.409 2.213 ( -0.980 -2.183 -7.914) 8.268 2.358 ( -0.471 -1.636 6.109) 6.342 2.610 ( 1.250 11.644 -7.874) 14.112 3.123 ( -3.783 -11.573 6.166) 13.648 3.258 ( -3.390 -8.640 -4.525) 10.325 4.176 ( 12.483 -10.838 11.903) 20.371 4.895 ( -0.726 2.493 1.354) 2.929 5.149 ( 0.655 3.116 -6.986) 7.677 5.278 ( -5.137 3.524 -4.346) 7.596 6.117 ( 4.538 -10.949 8.267) 14.451 6.604 ( 8.555 -10.510 -6.789) 15.157 6.807 ( -2.020 -4.763 0.109) 5.174 7.123 ( -8.465 -0.415 -1.348) 8.582 7.558 ( 16.886 -4.931 11.190) 20.849 8.586 ( -3.848 -3.239 7.052) 8.662 9.153 ( -4.735 0.375 5.587) 7.333 9.778 ( 1.808 1.518 -3.104) 3.900 10.222 ( -0.994 3.200 1.936) 3.871 10.496 ( -2.934 1.175 -7.995) 8.597 12.905 ( -7.074 -6.063 3.169) 9.841 13.010 ( -3.433 -2.884 -1.484) 4.723 13.354 ( 3.437 -4.376 -1.269) 5.707 13.771 ( -14.448 0.709 -4.444) 15.133 14.373 ( 9.247 -0.867 1.945) 9.489 14.484 ( 5.966 0.616 0.826) 6.054 17.041 ( 4.281 -0.937 9.677) 10.623 17.570 ( -3.526 3.399 -10.413) 11.508 ======================= Grid point 264 (93/116) ======================= q-point: ( 0.70 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( 7.465 -3.350 0.845) 8.226 1.953 ( -4.527 1.308 2.240) 5.217 2.065 ( -1.870 -3.650 2.085) 4.600 2.131 ( -0.886 -2.203 -4.966) 5.504 2.408 ( 4.160 -1.176 4.373) 6.149 2.608 ( -7.316 6.936 -4.233) 10.934 3.084 ( 3.933 -0.558 1.455) 4.230 3.152 ( -1.650 1.215 -0.647) 2.149 4.400 ( 16.717 -11.607 10.983) 23.126 4.845 ( -7.971 4.360 -6.376) 11.099 5.138 ( -0.264 0.656 -2.409) 2.510 5.198 ( -4.218 1.861 -1.562) 4.868 6.251 ( 13.638 -5.851 8.120) 16.916 6.581 ( -5.991 4.824 1.011) 7.758 6.817 ( 13.275 -6.142 -10.081) 17.765 7.011 ( -6.893 7.198 -1.487) 10.077 7.896 ( 19.597 -8.680 12.533) 24.828 8.454 ( -16.339 5.894 -1.965) 17.480 9.181 ( 7.255 -10.586 17.513) 21.712 9.711 ( -8.317 5.014 -13.334) 16.496 10.248 ( 0.451 -0.499 4.568) 4.617 10.395 ( -3.782 0.966 -7.753) 8.680 12.712 ( -5.220 -11.137 0.190) 12.301 12.830 ( -11.771 -4.295 -1.856) 12.667 13.418 ( 4.311 0.537 4.526) 6.274 13.580 ( -5.725 3.309 -5.020) 8.302 14.517 ( 5.789 -0.044 4.958) 7.622 14.597 ( 4.808 2.978 -3.022) 6.412 17.192 ( 8.179 -2.391 7.651) 11.452 17.468 ( -6.340 5.602 -7.755) 11.477 ======================= Grid point 265 (94/116) ======================= q-point: (-0.20 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( 1.608 -5.044 -0.385) 5.308 1.857 ( -5.173 -1.129 0.385) 5.308 2.045 ( -1.864 -1.451 -5.207) 5.718 2.045 ( -0.324 -2.340 5.207) 5.718 2.510 ( -0.284 0.591 -1.698) 1.820 2.510 ( 0.654 0.049 1.697) 1.820 3.227 ( 9.753 6.423 -6.510) 13.370 3.227 ( 0.686 11.658 6.510) 13.370 4.629 ( -16.723 7.012 -8.752) 20.135 4.629 ( 14.434 -10.977 8.752) 20.135 5.142 ( 1.802 -2.105 -1.853) 3.333 5.142 ( -2.724 0.508 1.853) 3.333 6.507 ( -2.647 6.366 -13.166) 14.862 6.507 ( 6.837 0.891 13.166) 14.862 7.004 ( 7.312 6.348 -16.592) 19.211 7.004 ( 1.841 9.507 16.592) 19.211 8.156 ( -3.515 -3.565 -12.571) 13.532 8.156 ( -1.330 -4.826 12.571) 13.532 9.434 ( -18.116 10.509 -19.489) 28.608 9.434 ( 18.159 -10.435 19.489) 28.608 10.287 ( -3.907 0.041 -6.086) 7.233 10.287 ( 1.990 -3.363 6.086) 7.233 12.567 ( -4.990 -7.787 -2.181) 9.503 12.567 ( -4.249 -8.215 2.181) 9.503 13.550 ( 1.947 4.508 -7.128) 8.656 13.550 ( 2.931 3.940 7.128) 8.656 14.640 ( -0.318 3.825 -4.346) 5.798 14.640 ( 3.471 1.637 4.346) 5.798 17.361 ( -8.462 6.731 -4.487) 11.706 17.361 ( 10.060 -3.963 4.487) 11.706 ======================= Grid point 274 (95/116) ======================= q-point: ( 0.60 0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( -0.000 1.044 -0.173) 1.059 1.988 ( 0.000 -8.587 4.183) 9.552 2.068 ( 0.000 -1.064 2.207) 2.450 2.147 ( -0.000 -1.126 -8.292) 8.368 2.393 ( 0.000 -2.449 6.680) 7.115 2.676 ( -0.000 14.162 -8.151) 16.340 3.057 ( 0.000 -8.054 2.822) 8.534 3.294 ( 0.000 -1.755 9.092) 9.260 4.016 ( 0.000 -13.099 10.175) 16.587 4.914 ( 0.000 -0.797 0.483) 0.932 5.114 ( -0.000 2.625 -5.744) 6.315 5.317 ( -0.000 1.789 -5.786) 6.057 6.079 ( 0.000 -6.476 12.247) 13.854 6.198 ( -0.000 -13.214 -15.084) 20.053 6.957 ( 0.000 1.633 5.768) 5.994 7.315 ( 0.000 -2.353 21.258) 21.387 7.331 ( -0.000 -1.247 -0.877) 1.524 8.562 ( 0.000 -13.173 11.721) 17.632 9.326 ( 0.000 11.323 1.637) 11.440 9.724 ( -0.000 -0.237 -7.044) 7.048 10.272 ( 0.000 1.263 1.934) 2.310 10.478 ( -0.000 1.333 -8.401) 8.506 12.939 ( -0.000 -8.181 -2.355) 8.513 12.974 ( -0.000 -1.313 -4.623) 4.806 13.333 ( 0.000 3.072 7.074) 7.712 13.950 ( -0.000 -0.521 -2.298) 2.356 14.205 ( -0.000 1.300 -1.916) 2.315 14.456 ( 0.000 -2.377 6.060) 6.510 17.046 ( 0.000 -3.208 8.728) 9.299 17.580 ( -0.000 6.035 -9.153) 10.963 ======================= Grid point 275 (96/116) ======================= q-point: (-0.30 -0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 2.759 0.027 0.694) 2.845 1.930 ( 2.407 -8.947 0.057) 9.266 2.041 ( -0.946 -3.235 -1.613) 3.736 2.109 ( 0.922 -0.227 -3.233) 3.370 2.403 ( -0.444 -0.698 4.112) 4.194 2.753 ( -1.403 13.255 -7.317) 15.206 3.054 ( 0.675 -1.670 7.157) 7.380 3.301 ( -6.765 5.480 9.961) 13.229 4.070 ( 13.710 -14.979 10.032) 22.649 4.889 ( -0.639 -1.922 -2.343) 3.097 5.132 ( 0.543 3.823 -4.940) 6.270 5.263 ( -2.455 1.086 -4.038) 4.849 6.059 ( 7.035 -2.752 -0.033) 7.555 6.283 ( 15.229 -6.302 4.438) 17.069 6.906 ( -7.223 4.957 -4.280) 9.750 7.225 ( -6.555 0.063 11.839) 13.532 7.627 ( 12.182 -0.246 12.301) 17.314 8.565 ( 3.978 -9.673 12.061) 15.964 9.288 ( -12.952 3.600 3.377) 13.861 9.720 ( 3.043 2.695 -9.743) 10.557 10.270 ( -0.954 -1.142 1.395) 2.040 10.408 ( -3.050 1.014 -8.232) 8.838 12.719 ( -8.861 -8.808 -4.235) 13.192 12.929 ( -3.670 -2.114 -4.701) 6.327 13.448 ( 0.581 5.970 8.558) 10.451 13.757 ( -12.708 2.130 -1.194) 12.941 14.376 ( 11.196 0.139 1.331) 11.276 14.526 ( 5.641 0.150 3.644) 6.718 17.097 ( 4.341 -5.002 7.170) 9.761 17.569 ( -3.159 8.352 -6.869) 11.266 ======================= Grid point 285 (97/116) ======================= q-point: (-0.30 -0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 0.000 0.374 0.704) 0.797 1.780 ( -0.000 -12.192 -3.370) 12.649 2.019 ( 0.000 -1.864 0.012) 1.864 2.059 ( -0.000 0.270 -2.820) 2.833 2.437 ( 0.000 1.623 3.046) 3.451 2.831 ( -0.000 12.006 -7.601) 14.210 3.123 ( 0.000 2.849 12.842) 13.154 3.553 ( 0.000 9.852 14.973) 17.924 3.826 ( 0.000 -17.669 6.585) 18.856 4.838 ( -0.000 -5.287 -2.589) 5.887 5.151 ( -0.000 5.956 -0.397) 5.969 5.245 ( -0.000 0.236 -6.258) 6.262 5.956 ( -0.000 0.882 -5.130) 5.206 6.220 ( 0.000 0.076 16.311) 16.311 6.957 ( -0.000 -0.350 -2.255) 2.282 7.260 ( -0.000 -0.439 -6.373) 6.388 7.762 ( 0.000 9.067 29.411) 30.777 8.482 ( 0.000 -12.800 15.053) 19.759 9.534 ( -0.000 -5.159 -12.275) 13.315 9.565 ( -0.000 10.375 -0.127) 10.376 10.255 ( 0.000 -3.880 -0.204) 3.885 10.402 ( -0.000 1.975 -7.245) 7.509 12.713 ( -0.000 -7.475 -4.214) 8.581 12.883 ( -0.000 -0.478 -7.066) 7.083 13.586 ( 0.000 7.310 9.549) 12.026 13.899 ( -0.000 -2.216 -1.280) 2.559 14.292 ( 0.000 6.776 3.040) 7.426 14.485 ( 0.000 -2.285 4.976) 5.476 17.048 ( 0.000 -6.724 6.206) 9.150 17.646 ( -0.000 10.488 -5.329) 11.764 ======================= Grid point 342 (98/116) ======================= q-point: ( 0.30 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 0.000 -0.000 19.137) 19.137 1.275 ( 0.000 -0.000 19.137) 19.137 1.836 ( 0.000 -0.000 17.597) 17.597 2.392 ( -0.000 0.000 -4.810) 4.810 2.392 ( -0.000 0.000 -4.810) 4.810 2.623 ( -0.000 0.000 -11.020) 11.020 3.974 ( 0.000 -0.000 11.003) 11.003 3.974 ( 0.000 -0.000 11.003) 11.003 4.111 ( 0.000 -0.000 5.623) 5.623 4.919 ( -0.000 0.000 -7.312) 7.312 4.919 ( -0.000 0.000 -7.312) 7.312 5.146 ( -0.000 0.000 -12.708) 12.708 6.601 ( 0.000 -0.000 6.443) 6.443 6.601 ( 0.000 -0.000 6.443) 6.443 7.433 ( -0.000 0.000 -3.039) 3.039 7.819 ( -0.000 0.000 -16.193) 16.193 8.003 ( -0.000 0.000 -15.751) 15.751 8.003 ( -0.000 0.000 -15.751) 15.751 9.516 ( 0.000 -0.000 16.786) 16.786 9.516 ( 0.000 -0.000 16.786) 16.786 10.553 ( -0.000 0.000 -3.750) 3.750 10.553 ( -0.000 0.000 -3.750) 3.750 13.353 ( 0.000 -0.000 6.064) 6.064 13.353 ( 0.000 -0.000 6.064) 6.064 13.632 ( 0.000 -0.000 11.738) 11.738 13.961 ( -0.000 0.000 -6.561) 6.561 13.961 ( -0.000 0.000 -6.561) 6.561 14.001 ( 0.000 -0.000 0.137) 0.137 16.527 ( 0.000 -0.000 17.548) 17.548 18.001 ( -0.000 0.000 -12.748) 12.748 ======================= Grid point 343 (99/116) ======================= q-point: ( 0.40 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -2.026 -1.170 17.770) 17.924 1.572 ( 5.580 3.222 17.120) 18.293 2.036 ( 9.427 5.443 10.336) 15.011 2.267 ( -3.783 -2.184 -7.252) 8.466 2.416 ( 2.312 1.335 -5.996) 6.564 2.527 ( -2.068 -1.194 -10.441) 10.710 3.724 ( -16.074 -9.280 8.764) 20.526 4.237 ( 5.522 3.188 8.690) 10.778 4.277 ( 8.585 4.957 13.627) 16.851 4.614 ( -11.244 -6.492 -10.658) 16.798 4.923 ( -1.642 -0.948 -8.733) 8.936 5.186 ( 7.057 4.074 -10.366) 13.185 6.627 ( -0.186 -0.107 9.807) 9.810 6.727 ( 1.946 1.123 5.657) 6.087 7.336 ( -5.200 -3.003 -2.415) 6.472 7.515 ( -9.850 -5.687 -14.184) 18.181 7.943 ( 2.507 1.448 -13.810) 14.110 7.987 ( 3.828 2.210 -16.081) 16.678 9.467 ( -10.683 -6.168 17.633) 21.520 9.724 ( 5.596 3.231 16.330) 17.562 10.434 ( -2.960 -1.709 -4.236) 5.443 10.516 ( -4.431 -2.558 -5.977) 7.868 13.230 ( -8.070 -4.659 7.225) 11.791 13.341 ( -7.409 -4.277 6.617) 10.815 13.696 ( -2.485 -1.434 -0.796) 2.977 13.834 ( -1.957 -1.130 -4.244) 4.808 13.975 ( 6.921 3.996 -0.169) 7.993 14.277 ( 14.114 8.149 -2.118) 16.435 16.681 ( 2.820 1.628 16.747) 17.060 17.878 ( -2.913 -1.682 -13.929) 14.329 ======================= Grid point 344 (100/116) ======================= q-point: ( 0.50 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 1.727 0.997 13.247) 13.396 1.739 ( 0.726 0.419 15.245) 15.268 2.167 ( -0.205 -0.118 -5.206) 5.211 2.320 ( 7.897 4.559 0.551) 9.135 2.395 ( -3.704 -2.138 -8.383) 9.411 2.425 ( 4.058 2.343 -5.366) 7.124 3.396 ( -16.335 -9.431 6.081) 19.818 4.252 ( -10.970 -6.334 -14.728) 19.426 4.491 ( 8.616 4.974 10.996) 14.829 4.508 ( 3.540 2.044 8.983) 9.869 4.834 ( -1.253 -0.724 -4.524) 4.750 5.238 ( 3.202 1.849 -8.292) 9.079 6.626 ( -13.770 -7.950 3.587) 16.300 6.680 ( -0.936 -0.541 3.816) 3.966 7.214 ( -4.482 -2.588 1.142) 5.300 7.263 ( -6.146 -3.549 -9.836) 12.129 7.982 ( 6.145 3.548 -17.110) 18.523 7.986 ( 7.692 4.441 -2.678) 9.277 9.356 ( -8.142 -4.701 17.856) 20.179 9.954 ( 5.024 2.901 12.842) 14.092 10.294 ( -9.643 -5.567 -9.512) 14.644 10.377 ( 0.335 0.193 -4.704) 4.720 13.110 ( -6.873 -3.968 6.482) 10.247 13.164 ( -10.061 -5.809 3.867) 12.244 13.603 ( -2.368 -1.367 -6.329) 6.895 13.818 ( 1.574 0.908 -1.697) 2.486 14.115 ( 4.225 2.439 -0.072) 4.879 14.529 ( 8.783 5.071 -2.646) 10.481 16.874 ( 4.941 2.853 14.882) 15.939 17.686 ( -5.375 -3.103 -14.211) 15.507 ======================= Grid point 345 (101/116) ======================= q-point: ( 0.60 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 2.389 1.379 6.860) 7.394 1.846 ( 0.432 0.249 13.287) 13.296 2.217 ( 3.590 2.073 -4.900) 6.419 2.273 ( -0.492 -0.284 1.416) 1.526 2.293 ( -4.130 -2.384 -5.937) 7.615 2.543 ( 2.799 1.616 -3.228) 4.568 3.144 ( -6.462 -3.731 2.195) 7.778 3.893 ( -9.977 -5.760 -18.376) 21.689 4.483 ( -6.346 -3.664 -5.249) 9.014 4.783 ( 9.760 5.635 9.481) 14.727 4.846 ( 0.852 0.492 5.873) 5.955 5.236 ( 0.581 0.336 -3.807) 3.866 6.267 ( -17.048 -9.842 2.745) 19.875 6.589 ( -4.383 -2.530 -11.529) 12.591 7.076 ( -6.062 -3.500 -2.996) 7.614 7.174 ( -2.272 -1.312 9.490) 9.846 7.977 ( 4.486 2.590 -24.190) 24.738 8.268 ( 13.911 8.032 9.286) 18.554 9.374 ( -1.467 -0.847 18.203) 18.282 9.892 ( -12.259 -7.077 -13.579) 19.615 10.190 ( 3.509 2.026 7.244) 8.300 10.364 ( 0.757 0.437 -4.905) 4.982 12.982 ( -7.342 -4.239 2.528) 8.847 12.993 ( -7.472 -4.314 6.018) 10.519 13.529 ( 0.744 0.430 -8.802) 8.844 13.857 ( 1.778 1.026 1.049) 2.305 14.168 ( 1.683 0.972 -1.669) 2.562 14.625 ( 1.849 1.068 -4.162) 4.678 17.111 ( 7.665 4.426 12.890) 15.636 17.458 ( -6.380 -3.683 -12.817) 14.783 ======================= Grid point 346 (102/116) ======================= q-point: ( 0.70 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 3.852 2.224 2.049) 4.897 1.919 ( -2.898 -1.673 10.893) 11.395 2.113 ( -6.314 -3.646 -5.117) 8.907 2.114 ( -4.801 -2.772 -2.321) 6.010 2.489 ( -3.466 -2.001 -2.433) 4.684 2.511 ( 11.914 6.879 7.654) 15.743 3.127 ( 3.250 1.877 -5.806) 6.914 3.600 ( -3.256 -1.880 -18.790) 19.162 4.210 ( -12.831 -7.408 -8.608) 17.135 4.882 ( -1.244 -0.718 4.031) 4.279 5.018 ( 6.488 3.746 4.147) 8.562 5.226 ( -0.854 -0.493 2.655) 2.833 5.992 ( -7.888 -4.554 3.773) 9.859 6.384 ( -3.988 -2.302 -16.993) 17.606 6.970 ( -2.740 -1.582 1.465) 3.487 7.214 ( -0.698 -0.403 10.130) 10.162 7.862 ( 2.286 1.320 -28.671) 28.792 8.607 ( 6.488 3.746 6.130) 9.681 9.485 ( -0.193 -0.111 15.898) 15.900 9.537 ( -5.840 -3.372 -15.237) 16.663 10.311 ( 2.451 1.415 6.897) 7.456 10.327 ( -1.625 -0.938 -3.315) 3.809 12.852 ( -8.115 -4.685 5.133) 10.684 12.883 ( -3.303 -1.907 4.204) 5.676 13.526 ( 4.496 2.596 -9.947) 11.221 13.899 ( 0.631 0.364 2.167) 2.286 14.203 ( 3.212 1.855 -2.194) 4.309 14.578 ( -2.347 -1.355 -5.511) 6.141 17.238 ( -6.198 -3.578 -9.772) 12.112 17.383 ( 9.312 5.376 9.726) 14.499 ======================= Grid point 353 (103/116) ======================= q-point: ( 0.40 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 0.000 3.457 15.891) 16.262 1.676 ( 0.000 7.807 16.331) 18.101 2.040 ( 0.000 0.192 6.357) 6.360 2.225 ( -0.000 -1.803 -7.566) 7.777 2.361 ( -0.000 1.993 -6.468) 6.768 2.462 ( -0.000 -1.358 -10.215) 10.305 3.851 ( 0.000 -15.839 11.052) 19.314 4.158 ( 0.000 -1.746 11.872) 12.000 4.434 ( -0.000 -22.533 -11.025) 25.086 4.444 ( 0.000 12.434 12.258) 17.460 5.041 ( -0.000 5.948 -12.740) 14.060 5.041 ( -0.000 10.544 -8.521) 13.556 6.695 ( 0.000 -4.289 10.153) 11.022 6.745 ( 0.000 -0.921 9.259) 9.305 7.297 ( 0.000 -8.468 -0.176) 8.469 7.390 ( -0.000 -12.079 -11.512) 16.686 7.763 ( -0.000 0.673 -19.343) 19.355 8.050 ( -0.000 19.420 -15.235) 24.683 9.651 ( 0.000 -13.094 18.387) 22.573 9.729 ( 0.000 -0.820 17.380) 17.400 10.309 ( -0.000 -11.172 -6.894) 13.127 10.560 ( -0.000 3.144 -6.865) 7.551 13.253 ( 0.000 -12.769 6.592) 14.370 13.350 ( 0.000 -9.910 6.519) 11.861 13.706 ( -0.000 -6.194 -6.657) 9.093 13.833 ( -0.000 6.054 -0.174) 6.056 14.088 ( -0.000 13.449 1.343) 13.516 14.160 ( -0.000 8.787 -2.490) 9.133 16.793 ( 0.000 1.241 17.933) 17.976 17.788 ( -0.000 -1.829 -15.192) 15.301 ======================= Grid point 354 (104/116) ======================= q-point: ( 0.50 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -4.453 5.952 13.484) 15.397 1.841 ( -0.416 1.610 13.425) 13.527 2.068 ( 4.085 -3.515 -6.792) 8.670 2.260 ( 5.387 6.463 0.376) 8.422 2.350 ( 1.139 0.420 -6.698) 6.807 2.373 ( -0.906 -0.032 -7.202) 7.259 3.609 ( -14.862 -14.452 9.802) 22.931 4.095 ( -2.666 -22.389 -12.292) 25.680 4.360 ( 12.072 -3.779 12.285) 17.633 4.638 ( -0.159 8.890 8.947) 12.614 4.934 ( -6.108 9.677 -8.125) 14.034 5.143 ( 4.033 5.134 -9.280) 11.346 6.628 ( -3.589 -12.818 8.457) 15.771 6.821 ( 1.574 -4.195 6.632) 8.004 7.082 ( -9.470 -9.241 -6.680) 14.822 7.349 ( 3.369 0.828 -2.507) 4.280 7.713 ( 9.571 -3.233 -9.713) 14.014 8.087 ( -6.349 19.397 -13.326) 24.375 9.532 ( -7.362 -12.298 18.415) 23.335 9.915 ( 7.546 -5.888 13.562) 16.599 10.173 ( 0.893 -7.507 -7.210) 10.447 10.476 ( -6.293 3.535 -8.573) 11.207 13.135 ( -4.087 -11.001 7.006) 13.668 13.271 ( -2.666 -8.371 2.152) 9.045 13.625 ( -1.021 -4.328 -2.782) 5.245 13.745 ( -5.971 1.740 -6.778) 9.200 14.207 ( -1.238 10.937 4.497) 11.890 14.380 ( 11.948 5.321 -3.461) 13.530 16.940 ( 2.367 0.916 16.707) 16.899 17.638 ( -3.274 -1.651 -15.567) 15.993 ======================= Grid point 355 (105/116) ======================= q-point: ( 0.60 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( -4.456 6.946 8.712) 12.000 1.911 ( 1.769 -2.026 9.075) 9.465 2.098 ( 5.042 0.057 -3.071) 5.904 2.260 ( -1.225 -1.678 -6.793) 7.103 2.330 ( -1.408 2.347 0.024) 2.737 2.464 ( 6.238 4.534 -4.132) 8.749 3.286 ( -13.463 -10.571 7.613) 18.734 3.735 ( -3.405 -20.573 -14.615) 25.465 4.603 ( 2.284 1.368 4.606) 5.320 4.660 ( 1.100 1.900 -0.306) 2.217 4.960 ( -1.288 7.972 5.084) 9.543 5.178 ( 2.944 1.621 -5.815) 6.717 6.448 ( -11.387 -9.636 7.603) 16.743 6.757 ( -15.344 5.150 -2.907) 16.445 6.806 ( 4.148 -19.308 -0.848) 19.767 7.369 ( 4.374 -0.877 -11.945) 12.751 7.843 ( -1.229 6.066 0.238) 6.194 8.138 ( 10.119 7.839 -2.392) 13.022 9.482 ( -1.326 -6.842 17.417) 18.760 9.872 ( -5.506 -10.265 -11.803) 16.583 10.184 ( 4.020 -0.130 8.769) 9.647 10.363 ( -3.207 3.581 -8.180) 9.488 13.004 ( -5.191 -8.885 5.993) 11.909 13.135 ( -5.543 -5.424 -0.321) 7.762 13.503 ( -5.700 -0.176 -4.281) 7.131 13.696 ( 6.516 -8.577 -3.180) 11.231 14.292 ( -3.610 9.963 3.541) 11.173 14.548 ( 6.227 1.994 -4.485) 7.929 17.123 ( 5.436 1.377 14.682) 15.716 17.447 ( -5.457 -0.703 -14.338) 15.357 ======================= Grid point 356 (106/116) ======================= q-point: ( 0.70 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( -3.548 6.195 2.733) 7.644 2.003 ( 2.556 -0.967 9.145) 9.544 2.095 ( -2.275 -3.699 -2.613) 5.068 2.162 ( -3.888 -1.418 -5.610) 6.971 2.443 ( 7.133 5.440 5.634) 10.594 2.490 ( -0.139 -0.560 -3.495) 3.542 3.114 ( -3.291 -2.201 1.809) 4.353 3.413 ( -0.905 -14.705 -14.598) 20.740 4.409 ( -16.315 5.622 -10.730) 20.320 4.838 ( 7.598 -3.977 6.810) 10.951 5.043 ( -0.196 5.232 3.888) 6.521 5.214 ( 2.896 -1.195 1.287) 3.387 6.197 ( -14.008 -1.828 5.013) 14.990 6.489 ( -15.867 7.481 -7.932) 19.252 6.799 ( 9.612 -13.304 4.891) 17.126 7.316 ( 3.042 -4.270 -13.914) 14.869 7.754 ( -10.699 9.920 -8.886) 17.084 8.496 ( 17.217 -0.109 8.703) 19.292 9.479 ( -10.191 -5.710 -14.191) 18.381 9.596 ( 0.992 -1.668 8.919) 9.127 10.296 ( 1.373 -0.537 1.614) 2.186 10.328 ( 1.703 0.288 1.821) 2.510 12.866 ( -4.875 -9.263 4.633) 11.447 12.994 ( -4.492 -5.544 1.821) 7.364 13.425 ( 0.485 1.701 -7.040) 7.259 13.716 ( 8.347 -11.454 0.222) 14.175 14.344 ( -4.644 11.322 2.446) 12.480 14.573 ( -0.494 1.202 -5.585) 5.734 17.258 ( -6.138 0.481 -10.961) 12.571 17.345 ( 7.897 1.834 11.199) 13.826 ======================= Grid point 364 (107/116) ======================= q-point: ( 0.50 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 0.000 -0.588 7.469) 7.492 1.941 ( -0.000 0.714 -4.195) 4.256 1.990 ( 0.000 4.294 11.544) 12.317 2.268 ( -0.000 6.457 -1.321) 6.591 2.277 ( -0.000 -1.085 -10.012) 10.070 2.364 ( -0.000 2.145 -1.042) 2.385 3.670 ( 0.000 -17.622 11.413) 20.995 3.806 ( -0.000 -24.069 -11.315) 26.596 4.275 ( 0.000 -4.078 12.360) 13.015 4.785 ( 0.000 6.294 9.381) 11.296 4.989 ( -0.000 6.725 -12.472) 14.169 5.132 ( -0.000 9.340 -7.095) 11.730 6.537 ( 0.000 -18.214 5.444) 19.010 6.792 ( 0.000 -5.253 7.284) 8.980 7.141 ( -0.000 -10.402 -3.302) 10.914 7.276 ( -0.000 3.796 0.157) 3.800 7.486 ( -0.000 -6.835 -5.287) 8.641 8.280 ( -0.000 22.920 -14.273) 27.001 9.565 ( 0.000 -20.932 21.364) 29.910 9.835 ( 0.000 -8.093 3.680) 8.890 10.109 ( 0.000 2.331 0.412) 2.367 10.491 ( -0.000 1.725 -9.856) 10.006 13.132 ( 0.000 -8.075 7.282) 10.873 13.198 ( 0.000 -9.965 1.353) 10.057 13.508 ( -0.000 -6.032 -5.853) 8.405 13.896 ( -0.000 4.309 -3.965) 5.856 14.222 ( -0.000 2.246 -4.094) 4.669 14.367 ( 0.000 8.078 4.978) 9.489 17.031 ( 0.000 -0.831 16.239) 16.260 17.550 ( -0.000 -0.050 -15.919) 15.919 ======================= Grid point 365 (108/116) ======================= q-point: ( 0.60 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 5.507 -3.772 0.725) 6.715 1.925 ( -6.327 6.621 1.715) 9.317 2.091 ( 0.680 0.941 7.642) 7.729 2.199 ( -0.008 -1.210 -8.563) 8.648 2.368 ( 3.132 4.330 -0.264) 5.351 2.400 ( 1.673 4.713 -0.709) 5.051 3.455 ( -9.714 -16.609 7.142) 20.524 3.489 ( -4.890 -18.446 -6.588) 20.189 4.430 ( 12.219 -6.649 11.849) 18.274 4.808 ( -6.856 6.228 -3.882) 10.043 5.034 ( 4.438 4.509 -1.718) 6.556 5.151 ( -2.215 6.534 -4.994) 8.517 6.443 ( 4.099 -15.973 7.954) 18.309 6.725 ( -7.143 -4.442 -1.037) 8.475 6.964 ( 2.501 -12.612 -6.658) 14.479 7.136 ( -12.112 -1.097 -0.557) 12.174 7.718 ( 20.949 -2.868 11.385) 24.015 8.301 ( -11.136 20.416 -13.811) 27.048 9.506 ( 0.014 -16.539 20.948) 26.690 9.766 ( -0.116 -5.263 -8.216) 9.758 10.190 ( 2.165 2.452 7.186) 7.895 10.400 ( -3.968 2.452 -10.389) 11.388 13.061 ( -4.313 -7.108 5.189) 9.800 13.100 ( -2.281 -7.280 -1.566) 7.788 13.463 ( 5.015 -7.463 -1.340) 9.091 13.714 ( -14.907 2.201 -4.345) 15.682 14.366 ( 11.285 1.063 -2.324) 11.571 14.455 ( -0.475 5.307 3.530) 6.391 17.148 ( 3.076 -1.650 14.610) 15.022 17.428 ( -3.008 2.097 -14.824) 15.270 ======================= Grid point 366 (109/116) ======================= q-point: ( 0.70 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( 3.370 0.213 -4.074) 5.291 1.870 ( -1.501 3.025 4.074) 5.291 2.138 ( -0.087 -1.478 -6.130) 6.306 2.138 ( -1.236 -0.814 6.130) 6.306 2.453 ( 0.699 3.409 -6.858) 7.691 2.453 ( 2.603 2.310 6.858) 7.691 3.215 ( -1.846 -12.138 -8.925) 15.178 3.215 ( -9.588 -7.667 8.925) 15.178 4.661 ( -12.703 7.790 -10.233) 18.076 4.661 ( 13.098 -7.106 10.233) 18.076 5.136 ( 1.627 1.380 -4.037) 4.566 5.136 ( 0.382 2.099 4.037) 4.566 6.475 ( -5.641 -2.792 -8.800) 10.820 6.475 ( 0.402 -6.282 8.800) 10.820 6.932 ( 13.388 -12.667 -13.799) 23.024 6.932 ( -17.664 5.260 13.799) 23.024 8.143 ( -7.528 11.036 -16.682) 21.372 8.143 ( 13.322 -1.002 16.682) 21.372 9.553 ( -11.707 -0.634 -18.134) 21.594 9.553 ( 5.305 -10.456 18.134) 21.594 10.302 ( -2.250 2.538 -8.659) 9.299 10.302 ( 3.323 -0.679 8.659) 9.299 12.936 ( -3.158 -9.664 -5.103) 11.375 12.936 ( -6.790 -7.567 5.103) 11.375 13.498 ( -3.415 -0.995 -5.186) 6.289 13.498 ( 0.846 -3.455 5.186) 6.289 14.511 ( 4.895 2.101 -5.479) 7.642 14.511 ( -0.628 5.290 5.479) 7.642 17.301 ( -4.859 4.372 -11.887) 13.566 17.301 ( 6.216 -2.022 11.887) 13.566 ======================= Grid point 376 (110/116) ======================= q-point: ( 0.60 0.60 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( -0.000 -2.243 -4.148) 4.716 2.082 ( 0.000 3.223 6.310) 7.085 2.086 ( -0.000 0.252 -8.311) 8.315 2.163 ( 0.000 -4.338 4.947) 6.579 2.370 ( -0.000 9.735 -6.162) 11.521 2.453 ( 0.000 2.297 5.215) 5.699 3.249 ( -0.000 -15.124 -7.464) 16.865 3.546 ( 0.000 -13.548 15.057) 20.255 4.309 ( 0.000 -8.829 10.807) 13.955 4.919 ( 0.000 0.913 0.648) 1.120 4.972 ( -0.000 6.930 -9.437) 11.708 5.218 ( -0.000 5.397 -2.900) 6.126 6.339 ( 0.000 -11.528 11.086) 15.994 6.455 ( -0.000 -21.824 -13.951) 25.902 7.001 ( 0.000 -2.093 5.130) 5.540 7.320 ( -0.000 0.658 -3.216) 3.283 7.511 ( 0.000 -2.488 19.539) 19.697 8.499 ( -0.000 17.154 -12.841) 21.428 9.488 ( 0.000 -16.549 23.339) 28.611 9.670 ( -0.000 -1.389 -10.126) 10.221 10.251 ( 0.000 3.154 5.658) 6.478 10.385 ( -0.000 1.986 -10.264) 10.454 13.026 ( -0.000 -6.691 -2.082) 7.007 13.077 ( 0.000 -6.651 -0.331) 6.659 13.369 ( 0.000 -2.666 4.214) 4.986 13.908 ( -0.000 2.378 -3.561) 4.282 14.182 ( -0.000 -0.095 -2.678) 2.679 14.523 ( 0.000 0.915 5.755) 5.828 17.188 ( 0.000 -3.809 13.351) 13.884 17.390 ( -0.000 4.988 -13.969) 14.833 ======================= Grid point 457 (111/116) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 0.000 -0.000 17.195) 17.195 1.644 ( 0.000 -0.000 17.195) 17.195 2.094 ( 0.000 -0.000 8.756) 8.756 2.230 ( -0.000 0.000 -10.798) 10.798 2.230 ( -0.000 0.000 -10.798) 10.798 2.410 ( -0.000 0.000 -9.590) 9.590 4.231 ( 0.000 -0.000 13.644) 13.644 4.231 ( 0.000 -0.000 13.644) 13.644 4.296 ( 0.000 -0.000 12.178) 12.178 4.739 ( -0.000 0.000 -10.338) 10.338 4.739 ( -0.000 0.000 -10.338) 10.338 4.872 ( -0.000 0.000 -14.205) 14.205 6.821 ( 0.000 -0.000 14.836) 14.836 6.821 ( 0.000 -0.000 14.836) 14.836 7.384 ( -0.000 0.000 -1.254) 1.254 7.545 ( -0.000 0.000 -10.395) 10.395 7.613 ( -0.000 0.000 -21.311) 21.311 7.613 ( -0.000 0.000 -21.311) 21.311 9.878 ( 0.000 -0.000 17.588) 17.588 9.878 ( 0.000 -0.000 17.588) 17.588 10.428 ( -0.000 0.000 -8.699) 8.699 10.428 ( -0.000 0.000 -8.699) 8.699 13.492 ( 0.000 -0.000 7.505) 7.505 13.492 ( 0.000 -0.000 7.505) 7.505 13.815 ( -0.000 0.000 -7.766) 7.766 13.815 ( -0.000 0.000 -7.766) 7.766 13.828 ( 0.000 -0.000 7.531) 7.531 13.991 ( -0.000 0.000 -1.292) 1.292 16.915 ( 0.000 -0.000 20.253) 20.253 17.700 ( -0.000 0.000 -16.844) 16.844 ======================= Grid point 458 (112/116) ======================= q-point: ( 0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( -4.010 -2.315 15.982) 16.639 1.895 ( 4.438 2.562 14.780) 15.643 2.075 ( -1.993 -1.150 -11.616) 11.841 2.168 ( 4.015 2.318 1.598) 4.903 2.258 ( 4.112 2.374 -7.069) 8.516 2.335 ( -1.089 -0.629 -7.884) 7.983 3.941 ( -19.054 -11.001 12.057) 25.088 4.351 ( -11.855 -6.845 -9.429) 16.622 4.494 ( 4.149 2.395 10.267) 11.329 4.535 ( 4.859 2.805 8.847) 10.476 4.729 ( 2.600 1.501 -7.799) 8.357 4.967 ( 9.150 5.283 -11.155) 15.365 6.856 ( -6.152 -3.552 10.892) 13.003 6.921 ( -2.458 -1.419 12.567) 12.884 7.243 ( -7.481 -4.319 -12.153) 14.910 7.291 ( -3.091 -1.784 -3.472) 4.979 7.668 ( 5.325 3.074 -13.994) 15.285 7.669 ( 12.158 7.019 -8.889) 16.616 9.821 ( -11.038 -6.373 16.308) 20.698 10.066 ( 3.448 1.991 16.258) 16.739 10.299 ( -1.647 -0.951 -9.188) 9.382 10.331 ( -6.013 -3.472 -12.123) 13.971 13.363 ( -9.065 -5.234 5.753) 11.944 13.461 ( -10.553 -6.093 4.120) 12.864 13.610 ( -5.329 -3.077 -5.823) 8.472 13.755 ( 1.541 0.890 -2.563) 3.120 14.028 ( 6.794 3.923 3.898) 8.761 14.225 ( 14.035 8.103 -3.036) 16.488 17.055 ( 0.504 0.291 19.444) 19.453 17.557 ( -2.290 -1.322 -17.561) 17.759 ======================= Grid point 459 (113/116) ======================= q-point: ( 0.60 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -3.295 -1.902 10.718) 11.373 2.018 ( -0.193 -0.111 11.744) 11.746 2.028 ( 4.216 2.434 -8.476) 9.774 2.228 ( 1.948 1.125 -7.990) 8.300 2.276 ( -0.052 -0.030 -2.746) 2.747 2.364 ( 6.663 3.847 -0.826) 7.738 3.569 ( -19.587 -11.309 10.388) 24.889 3.951 ( -14.258 -8.232 -14.542) 21.966 4.500 ( -3.598 -2.077 -8.634) 9.581 4.734 ( 7.776 4.489 12.522) 15.408 4.859 ( 4.347 2.510 4.184) 6.535 5.084 ( 7.035 4.062 -5.202) 9.646 6.650 ( -11.728 -6.771 -4.971) 14.426 6.783 ( -15.183 -8.766 9.272) 19.832 7.091 ( -2.643 -1.526 -5.347) 6.157 7.278 ( 1.115 0.644 1.889) 2.286 7.642 ( 1.127 0.651 -15.038) 15.094 8.019 ( 17.957 10.367 8.130) 22.272 9.688 ( -8.079 -4.664 13.859) 16.707 9.981 ( -14.079 -8.128 -17.365) 23.787 10.242 ( 1.796 1.037 -8.390) 8.642 10.255 ( 2.872 1.658 12.349) 12.786 13.207 ( -6.687 -3.861 1.672) 7.901 13.209 ( -10.832 -6.254 0.574) 12.520 13.475 ( -4.122 -2.380 -4.040) 6.243 13.824 ( 3.285 1.897 2.339) 4.457 14.148 ( 1.995 1.152 2.958) 3.749 14.460 ( 8.015 4.627 -4.082) 10.115 17.208 ( 2.219 1.281 17.326) 17.514 17.371 ( -3.572 -2.062 -16.609) 17.114 ======================= Grid point 469 (114/116) ======================= q-point: ( 0.50 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 0.000 -0.464 14.294) 14.302 1.945 ( -0.000 -5.819 -12.298) 13.605 1.980 ( 0.000 5.161 13.355) 14.317 2.173 ( -0.000 4.625 -11.840) 12.712 2.212 ( 0.000 1.435 4.530) 4.751 2.297 ( -0.000 1.249 -5.678) 5.814 4.097 ( 0.000 -17.568 11.961) 21.253 4.198 ( -0.000 -22.696 -11.361) 25.381 4.415 ( 0.000 -2.224 12.740) 12.933 4.698 ( 0.000 10.219 10.947) 14.976 4.764 ( -0.000 6.390 -14.023) 15.411 4.859 ( -0.000 13.132 -8.423) 15.602 6.925 ( 0.000 -15.553 8.216) 17.590 6.963 ( 0.000 -6.494 11.098) 12.858 7.218 ( -0.000 0.461 -3.138) 3.171 7.235 ( -0.000 -3.851 -10.284) 10.981 7.495 ( -0.000 3.496 -0.639) 3.554 7.735 ( -0.000 21.046 -13.068) 24.773 10.025 ( 0.000 -10.836 17.346) 20.453 10.042 ( 0.000 -5.861 9.787) 11.407 10.129 ( -0.000 -7.401 -7.584) 10.597 10.363 ( -0.000 3.576 -12.326) 12.835 13.385 ( 0.000 -13.177 5.127) 14.139 13.461 ( 0.000 -13.774 3.851) 14.302 13.579 ( -0.000 -5.118 -4.654) 6.917 13.773 ( -0.000 5.117 -3.805) 6.377 14.102 ( -0.000 7.523 -3.277) 8.205 14.154 ( 0.000 15.746 3.916) 16.226 17.178 ( 0.000 -1.315 19.376) 19.421 17.444 ( -0.000 -0.866 -18.454) 18.474 ======================= Grid point 470 (115/116) ======================= q-point: ( 0.60 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 4.431 -3.997 -11.385) 12.854 1.839 ( -5.677 1.839 11.385) 12.854 2.128 ( 1.472 1.451 -11.142) 11.332 2.128 ( 0.520 2.000 11.142) 11.332 2.300 ( -0.082 5.127 -1.822) 5.442 2.300 ( 4.482 2.492 1.822) 5.442 3.839 ( -4.462 -22.389 -12.415) 25.987 3.839 ( -17.159 -15.058 12.415) 25.987 4.606 ( -9.293 8.098 -10.758) 16.361 4.606 ( 11.659 -3.999 10.758) 16.361 4.954 ( 5.622 7.203 -8.785) 12.675 4.954 ( 3.427 8.470 8.785) 12.675 6.806 ( -5.463 -11.217 -7.798) 14.713 6.806 ( -6.983 -10.340 7.798) 14.713 7.145 ( 3.389 -7.252 -12.543) 14.880 7.145 ( -7.975 -0.690 12.543) 14.880 7.796 ( -3.576 17.647 -13.143) 22.292 7.796 ( 17.070 5.727 13.143) 22.292 9.880 ( -2.400 -13.284 -14.446) 19.771 9.880 ( -10.304 -8.721 14.446) 19.771 10.256 ( -5.047 4.446 -12.385) 14.093 10.256 ( 6.374 -2.148 12.385) 14.093 13.254 ( -5.410 -9.512 -3.974) 11.642 13.254 ( -5.532 -9.441 3.974) 11.642 13.629 ( -4.671 -0.846 -3.572) 5.941 13.629 ( 1.603 -4.468 3.572) 5.941 14.300 ( 11.660 4.338 -4.417) 13.202 14.300 ( -2.073 12.267 4.417) 13.202 17.296 ( -2.246 0.132 -17.736) 17.878 17.296 ( 1.237 -1.879 17.736) 17.878 ======================= Grid point 580 (116/116) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( -0.000 0.000 -14.656) 14.656 1.969 ( -0.000 0.000 -14.656) 14.656 1.969 ( 0.000 -0.000 14.656) 14.656 1.969 ( 0.000 -0.000 14.656) 14.656 2.242 ( -0.000 0.000 -7.087) 7.087 2.242 ( 0.000 -0.000 7.087) 7.087 4.503 ( -0.000 0.000 -12.759) 12.759 4.503 ( -0.000 0.000 -12.759) 12.759 4.503 ( 0.000 -0.000 12.759) 12.759 4.503 ( 0.000 -0.000 12.759) 12.759 4.576 ( -0.000 0.000 -14.720) 14.720 4.576 ( 0.000 -0.000 14.720) 14.720 7.183 ( -0.000 0.000 -20.249) 20.249 7.183 ( -0.000 0.000 -20.249) 20.249 7.183 ( 0.000 -0.000 20.249) 20.249 7.183 ( 0.000 -0.000 20.249) 20.249 7.404 ( -0.000 0.000 -3.650) 3.650 7.404 ( 0.000 -0.000 3.650) 3.650 10.199 ( -0.000 0.000 -13.766) 13.766 10.199 ( -0.000 0.000 -13.766) 13.766 10.199 ( 0.000 -0.000 13.766) 13.766 10.199 ( 0.000 -0.000 13.766) 13.766 13.652 ( -0.000 0.000 -8.115) 8.115 13.652 ( -0.000 0.000 -8.115) 8.115 13.652 ( 0.000 -0.000 8.115) 8.115 13.652 ( 0.000 -0.000 8.115) 8.115 13.941 ( -0.000 0.000 -3.835) 3.835 13.941 ( 0.000 -0.000 3.835) 3.835 17.326 ( -0.000 0.000 -19.740) 19.740 17.326 ( 0.000 -0.000 19.740) 19.740 =================== 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 3/30000 10.0 1047.516 1047.516 1389.019 0.000 -0.000 -0.000 3/30000 20.0 214.949 214.949 266.583 0.000 -0.000 -0.000 3/30000 30.0 96.200 96.200 113.526 0.000 -0.000 -0.000 3/30000 40.0 56.742 56.742 64.941 0.000 -0.000 -0.000 3/30000 50.0 38.320 38.320 43.036 0.000 -0.000 -0.000 3/30000 60.0 28.048 28.048 31.107 0.000 -0.000 -0.000 3/30000 70.0 21.685 21.685 23.848 0.000 -0.000 -0.000 3/30000 80.0 17.457 17.457 19.089 0.000 -0.000 -0.000 3/30000 90.0 14.496 14.496 15.794 0.000 -0.000 -0.000 3/30000 100.0 12.335 12.335 13.409 0.000 -0.000 -0.000 3/30000 110.0 10.703 10.703 11.621 0.000 -0.000 -0.000 3/30000 120.0 9.437 9.437 10.239 0.000 -0.000 -0.000 3/30000 130.0 8.429 8.429 9.144 0.000 -0.000 -0.000 3/30000 140.0 7.612 7.612 8.258 0.000 -0.000 -0.000 3/30000 150.0 6.938 6.938 7.528 0.000 -0.000 -0.000 3/30000 160.0 6.373 6.373 6.918 0.000 -0.000 -0.000 3/30000 170.0 5.893 5.893 6.399 0.000 -0.000 -0.000 3/30000 180.0 5.481 5.481 5.954 0.000 -0.000 -0.000 3/30000 190.0 5.123 5.123 5.569 0.000 -0.000 -0.000 3/30000 200.0 4.811 4.811 5.231 0.000 -0.000 -0.000 3/30000 210.0 4.534 4.534 4.933 0.000 -0.000 -0.000 3/30000 220.0 4.289 4.289 4.667 0.000 -0.000 -0.000 3/30000 230.0 4.069 4.069 4.430 0.000 -0.000 -0.000 3/30000 240.0 3.872 3.872 4.216 0.000 -0.000 -0.000 3/30000 250.0 3.693 3.693 4.023 0.000 -0.000 -0.000 3/30000 260.0 3.530 3.530 3.847 0.000 -0.000 -0.000 3/30000 270.0 3.382 3.382 3.686 0.000 -0.000 -0.000 3/30000 280.0 3.246 3.246 3.539 0.000 -0.000 -0.000 3/30000 290.0 3.120 3.120 3.403 0.000 -0.000 -0.000 3/30000 300.0 3.005 3.005 3.278 0.000 -0.000 -0.000 3/30000 310.0 2.897 2.897 3.161 0.000 -0.000 -0.000 3/30000 320.0 2.798 2.798 3.053 0.000 -0.000 -0.000 3/30000 330.0 2.705 2.705 2.953 0.000 -0.000 -0.000 3/30000 340.0 2.618 2.618 2.859 0.000 -0.000 -0.000 3/30000 350.0 2.537 2.537 2.770 0.000 -0.000 -0.000 3/30000 360.0 2.461 2.461 2.688 0.000 -0.000 -0.000 3/30000 370.0 2.389 2.389 2.610 0.000 -0.000 -0.000 3/30000 380.0 2.322 2.322 2.536 0.000 -0.000 -0.000 3/30000 390.0 2.258 2.258 2.467 0.000 -0.000 -0.000 3/30000 400.0 2.198 2.198 2.402 0.000 -0.000 -0.000 3/30000 410.0 2.141 2.141 2.340 0.000 -0.000 -0.000 3/30000 420.0 2.087 2.087 2.281 0.000 -0.000 -0.000 3/30000 430.0 2.036 2.036 2.225 0.000 -0.000 -0.000 3/30000 440.0 1.987 1.987 2.172 0.000 -0.000 -0.000 3/30000 450.0 1.940 1.940 2.121 0.000 -0.000 -0.000 3/30000 460.0 1.896 1.896 2.073 0.000 -0.000 -0.000 3/30000 470.0 1.854 1.854 2.027 0.000 -0.000 -0.000 3/30000 480.0 1.813 1.813 1.983 0.000 -0.000 -0.000 3/30000 490.0 1.775 1.775 1.941 0.000 -0.000 -0.000 3/30000 500.0 1.738 1.738 1.900 0.000 -0.000 -0.000 3/30000 510.0 1.702 1.702 1.862 0.000 -0.000 -0.000 3/30000 520.0 1.668 1.668 1.825 0.000 -0.000 -0.000 3/30000 530.0 1.635 1.635 1.789 0.000 -0.000 -0.000 3/30000 540.0 1.604 1.604 1.755 0.000 -0.000 -0.000 3/30000 550.0 1.574 1.574 1.722 0.000 -0.000 -0.000 3/30000 560.0 1.545 1.545 1.690 0.000 -0.000 -0.000 3/30000 570.0 1.517 1.517 1.659 0.000 -0.000 -0.000 3/30000 580.0 1.490 1.490 1.630 0.000 -0.000 -0.000 3/30000 590.0 1.464 1.464 1.601 0.000 -0.000 -0.000 3/30000 600.0 1.439 1.439 1.574 0.000 -0.000 -0.000 3/30000 610.0 1.414 1.414 1.548 0.000 -0.000 -0.000 3/30000 620.0 1.391 1.391 1.522 0.000 -0.000 -0.000 3/30000 630.0 1.368 1.368 1.497 0.000 -0.000 -0.000 3/30000 640.0 1.346 1.346 1.473 0.000 -0.000 -0.000 3/30000 650.0 1.325 1.325 1.450 0.000 -0.000 -0.000 3/30000 660.0 1.304 1.304 1.428 0.000 -0.000 -0.000 3/30000 670.0 1.284 1.284 1.406 0.000 -0.000 -0.000 3/30000 680.0 1.265 1.265 1.385 0.000 -0.000 -0.000 3/30000 690.0 1.246 1.246 1.364 0.000 -0.000 -0.000 3/30000 700.0 1.228 1.228 1.344 0.000 -0.000 -0.000 3/30000 710.0 1.210 1.210 1.325 0.000 -0.000 -0.000 3/30000 720.0 1.193 1.193 1.306 0.000 -0.000 -0.000 3/30000 730.0 1.177 1.177 1.288 0.000 -0.000 -0.000 3/30000 740.0 1.160 1.160 1.270 0.000 -0.000 -0.000 3/30000 750.0 1.145 1.145 1.253 0.000 -0.000 -0.000 3/30000 760.0 1.129 1.129 1.236 0.000 -0.000 -0.000 3/30000 770.0 1.114 1.114 1.220 0.000 -0.000 -0.000 3/30000 780.0 1.100 1.100 1.204 0.000 -0.000 -0.000 3/30000 790.0 1.086 1.086 1.189 0.000 -0.000 -0.000 3/30000 800.0 1.072 1.072 1.173 0.000 -0.000 -0.000 3/30000 810.0 1.058 1.058 1.159 0.000 -0.000 -0.000 3/30000 820.0 1.045 1.045 1.144 0.000 -0.000 -0.000 3/30000 830.0 1.032 1.032 1.130 0.000 -0.000 -0.000 3/30000 840.0 1.020 1.020 1.117 0.000 -0.000 -0.000 3/30000 850.0 1.008 1.008 1.103 0.000 -0.000 -0.000 3/30000 860.0 0.996 0.996 1.090 0.000 -0.000 -0.000 3/30000 870.0 0.984 0.984 1.078 0.000 -0.000 -0.000 3/30000 880.0 0.973 0.973 1.065 0.000 -0.000 -0.000 3/30000 890.0 0.962 0.962 1.053 0.000 -0.000 -0.000 3/30000 900.0 0.951 0.951 1.041 0.000 -0.000 -0.000 3/30000 910.0 0.940 0.940 1.030 0.000 -0.000 -0.000 3/30000 920.0 0.930 0.930 1.018 0.000 -0.000 -0.000 3/30000 930.0 0.920 0.920 1.007 0.000 -0.000 -0.000 3/30000 940.0 0.910 0.910 0.997 0.000 -0.000 -0.000 3/30000 950.0 0.900 0.900 0.986 0.000 -0.000 -0.000 3/30000 960.0 0.891 0.891 0.976 0.000 -0.000 -0.000 3/30000 970.0 0.882 0.882 0.965 0.000 -0.000 -0.000 3/30000 980.0 0.872 0.872 0.955 0.000 -0.000 -0.000 3/30000 990.0 0.864 0.864 0.946 0.000 -0.000 -0.000 3/30000 1000.0 0.855 0.855 0.936 0.000 -0.000 -0.000 3/30000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:23:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|