----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:37:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.320823856986177 0.000000000000000 0.000000000000000 b -4.660411928493088 8.072070244350082 0.000000000000000 c 0.000000000000000 0.000000000000000 7.297690190000000 Atomic positions (fractional): *1 Na 0.13486220452286 0.86513779547714 0.82913736634686 22.990 2 Na 0.86513779547714 0.73027559095427 0.32913736634686 22.990 3 Na 0.26972440904573 0.13486220452286 0.32913736634686 22.990 4 Na 0.73027559095427 0.86513779547714 0.82913736634686 22.990 5 Na 0.13486220452286 0.26972440904573 0.82913736634686 22.990 6 Na 0.86513779547714 0.13486220452286 0.32913736634686 22.990 *7 P 0.33333333333333 0.66666666666667 0.78596920807055 30.974 *8 P 0.80927969621539 0.19072030378461 0.72039745201498 30.974 9 P 0.19072030378461 0.38144060756921 0.22039745201498 30.974 10 P 0.61855939243079 0.80927969621539 0.22039745201498 30.974 11 P 0.38144060756921 0.19072030378461 0.72039745201498 30.974 12 P 0.66666666666667 0.33333333333333 0.28596920807055 30.974 13 P 0.80927969621539 0.61855939243079 0.72039745201498 30.974 14 P 0.19072030378461 0.80927969621539 0.22039745201498 30.974 *15 Ga 0.66666666666667 0.33333333333333 0.62592831672894 69.723 16 Ga 0.33333333333333 0.66666666666667 0.12592831672894 69.723 *17 Sr 0.52263150733070 0.04526301466139 0.00049934337166 87.620 18 Sr 0.95473698533861 0.47736849266930 0.00049934337166 87.620 19 Sr 0.04526301466139 0.52263150733070 0.50049934337166 87.620 20 Sr 0.47736849266930 0.95473698533861 0.50049934337166 87.620 21 Sr 0.52263150733070 0.47736849266930 0.00049934337166 87.620 22 Sr 0.47736849266930 0.52263150733070 0.50049934337166 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.320823856986177 0.000000000000000 0.000000000000000 b -4.660411928493088 8.072070244350082 0.000000000000000 c 0.000000000000000 0.000000000000000 7.297690190000000 Atomic positions (fractional): *1 Na 0.13486220452286 0.86513779547714 0.82913736634686 22.990 > 1 2 Na 0.86513779547714 0.73027559095427 0.32913736634686 22.990 > 2 3 Na 0.26972440904573 0.13486220452286 0.32913736634686 22.990 > 3 4 Na 0.73027559095427 0.86513779547714 0.82913736634686 22.990 > 4 5 Na 0.13486220452286 0.26972440904573 0.82913736634686 22.990 > 5 6 Na 0.86513779547714 0.13486220452286 0.32913736634686 22.990 > 6 *7 P 0.33333333333333 0.66666666666667 0.78596920807055 30.974 > 7 *8 P 0.80927969621539 0.19072030378461 0.72039745201498 30.974 > 8 9 P 0.19072030378461 0.38144060756921 0.22039745201498 30.974 > 9 10 P 0.61855939243079 0.80927969621539 0.22039745201498 30.974 > 10 11 P 0.38144060756921 0.19072030378461 0.72039745201498 30.974 > 11 12 P 0.66666666666667 0.33333333333333 0.28596920807055 30.974 > 12 13 P 0.80927969621539 0.61855939243079 0.72039745201498 30.974 > 13 14 P 0.19072030378461 0.80927969621539 0.22039745201498 30.974 > 14 *15 Ga 0.66666666666667 0.33333333333333 0.62592831672894 69.723 > 15 16 Ga 0.33333333333333 0.66666666666667 0.12592831672894 69.723 > 16 *17 Sr 0.52263150733070 0.04526301466139 0.00049934337166 87.620 > 17 18 Sr 0.95473698533861 0.47736849266930 0.00049934337166 87.620 > 18 19 Sr 0.04526301466139 0.52263150733070 0.50049934337166 87.620 > 19 20 Sr 0.47736849266930 0.95473698533861 0.50049934337166 87.620 > 20 21 Sr 0.52263150733070 0.47736849266930 0.00049934337166 87.620 > 21 22 Sr 0.47736849266930 0.52263150733070 0.50049934337166 87.620 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.320823856986177 0.000000000000000 0.000000000000000 b -4.660411928493088 8.072070244350082 0.000000000000000 c 0.000000000000000 0.000000000000000 14.595380380000000 Atomic positions (fractional): *1 Na 0.13486220452286 0.86513779547714 0.41456868317343 22.990 > 1 2 Na 0.13486220452286 0.86513779547714 0.91456868317343 22.990 > 1 3 Na 0.86513779547714 0.73027559095427 0.16456868317343 22.990 > 2 4 Na 0.86513779547714 0.73027559095427 0.66456868317343 22.990 > 2 5 Na 0.26972440904573 0.13486220452286 0.16456868317343 22.990 > 3 6 Na 0.26972440904573 0.13486220452286 0.66456868317343 22.990 > 3 7 Na 0.73027559095427 0.86513779547714 0.41456868317343 22.990 > 4 8 Na 0.73027559095427 0.86513779547714 0.91456868317343 22.990 > 4 9 Na 0.13486220452286 0.26972440904573 0.41456868317343 22.990 > 5 10 Na 0.13486220452286 0.26972440904573 0.91456868317343 22.990 > 5 11 Na 0.86513779547714 0.13486220452286 0.16456868317343 22.990 > 6 12 Na 0.86513779547714 0.13486220452286 0.66456868317343 22.990 > 6 *13 P 0.33333333333333 0.66666666666667 0.39298460403528 30.974 > 7 14 P 0.33333333333333 0.66666666666667 0.89298460403528 30.974 > 7 *15 P 0.80927969621539 0.19072030378461 0.36019872600749 30.974 > 8 16 P 0.80927969621539 0.19072030378461 0.86019872600749 30.974 > 8 17 P 0.19072030378461 0.38144060756921 0.11019872600749 30.974 > 9 18 P 0.19072030378461 0.38144060756921 0.61019872600749 30.974 > 9 19 P 0.61855939243079 0.80927969621539 0.11019872600749 30.974 > 10 20 P 0.61855939243079 0.80927969621539 0.61019872600749 30.974 > 10 21 P 0.38144060756921 0.19072030378461 0.36019872600749 30.974 > 11 22 P 0.38144060756921 0.19072030378461 0.86019872600749 30.974 > 11 23 P 0.66666666666667 0.33333333333333 0.14298460403527 30.974 > 12 24 P 0.66666666666667 0.33333333333333 0.64298460403528 30.974 > 12 25 P 0.80927969621539 0.61855939243079 0.36019872600749 30.974 > 13 26 P 0.80927969621539 0.61855939243079 0.86019872600749 30.974 > 13 27 P 0.19072030378461 0.80927969621539 0.11019872600749 30.974 > 14 28 P 0.19072030378461 0.80927969621539 0.61019872600749 30.974 > 14 *29 Ga 0.66666666666667 0.33333333333333 0.31296415836447 69.723 > 15 30 Ga 0.66666666666667 0.33333333333333 0.81296415836447 69.723 > 15 31 Ga 0.33333333333333 0.66666666666667 0.06296415836447 69.723 > 16 32 Ga 0.33333333333333 0.66666666666667 0.56296415836447 69.723 > 16 *33 Sr 0.52263150733070 0.04526301466139 0.00024967168583 87.620 > 17 34 Sr 0.52263150733070 0.04526301466139 0.50024967168583 87.620 > 17 35 Sr 0.95473698533861 0.47736849266930 0.00024967168583 87.620 > 18 36 Sr 0.95473698533861 0.47736849266930 0.50024967168583 87.620 > 18 37 Sr 0.04526301466139 0.52263150733070 0.25024967168583 87.620 > 19 38 Sr 0.04526301466139 0.52263150733070 0.75024967168583 87.620 > 19 39 Sr 0.47736849266930 0.95473698533861 0.25024967168583 87.620 > 20 40 Sr 0.47736849266930 0.95473698533861 0.75024967168583 87.620 > 20 41 Sr 0.52263150733070 0.47736849266930 0.00024967168583 87.620 > 21 42 Sr 0.52263150733070 0.47736849266930 0.50024967168583 87.620 > 21 43 Sr 0.47736849266930 0.52263150733070 0.25024967168583 87.620 > 22 44 Sr 0.47736849266930 0.52263150733070 0.75024967168583 87.620 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4467591 -0.0000000 0.0000000 0.0000000 9.4467591 0.0000000 0.0000000 0.0000000 11.4525826 -------------------------- Born effective charges -------------------------- 1 Na 1.1496518 0.2117669 0.0732918 0.2117669 1.3941791 -0.0423151 0.2413848 -0.1393636 0.9598610 2 Na 1.5164428 -0.0000000 0.0000000 -0.0000000 1.0273881 -0.0846301 0.0000000 -0.2787272 0.9598610 3 Na 1.1496518 -0.2117669 0.0732918 -0.2117669 1.3941791 0.0423151 0.2413848 0.1393636 0.9598610 4 Na 1.1496518 -0.2117669 -0.0732918 -0.2117669 1.3941791 -0.0423151 -0.2413848 -0.1393636 0.9598610 5 Na 1.5164428 -0.0000000 -0.0000000 -0.0000000 1.0273881 0.0846301 0.0000000 0.2787272 0.9598610 6 Na 1.1496518 0.2117669 -0.0732918 0.2117669 1.3941791 0.0423151 -0.2413848 0.1393636 0.9598610 7 P -2.6214766 -0.0000000 0.0000000 -0.0000000 -2.6214766 0.0000000 0.0000000 0.0000000 -4.5597032 8 P -3.1298861 0.2419453 -0.3824350 0.2419453 -2.8505117 0.2207990 -0.2140427 0.1235776 -2.6949841 9 P -2.7108245 -0.0000000 -0.0000000 -0.0000000 -3.2695733 0.4415979 0.0000000 0.2471552 -2.6949841 10 P -3.1298861 -0.2419453 -0.3824350 -0.2419453 -2.8505117 -0.2207990 -0.2140427 -0.1235776 -2.6949841 11 P -3.1298861 -0.2419453 0.3824350 -0.2419453 -2.8505117 0.2207990 0.2140427 0.1235776 -2.6949841 12 P -2.6214766 -0.0000000 0.0000000 -0.0000000 -2.6214766 0.0000000 0.0000000 0.0000000 -4.5597032 13 P -2.7108245 -0.0000000 0.0000000 -0.0000000 -3.2695733 -0.4415979 0.0000000 -0.2471552 -2.6949841 14 P -3.1298861 0.2419453 0.3824350 0.2419453 -2.8505117 -0.2207990 0.2140427 -0.1235776 -2.6949841 15 Ga 1.6492719 -0.0000000 0.0000000 -0.0000000 1.6492719 0.0000000 0.0000000 0.0000000 1.6166150 16 Ga 1.6492719 -0.0000000 0.0000000 -0.0000000 1.6492719 0.0000000 0.0000000 0.0000000 1.6166150 17 Sr 1.0471065 -0.0000000 0.0000000 -0.0000000 3.0375970 -0.6441459 0.0000000 -0.1537382 2.7161525 18 Sr 2.5399743 0.8619077 0.5578467 0.8619077 1.5447291 0.3220730 0.1331412 0.0768691 2.7161525 19 Sr 2.5399743 0.8619077 -0.5578467 0.8619077 1.5447291 -0.3220730 -0.1331412 -0.0768691 2.7161525 20 Sr 1.0471065 -0.0000000 -0.0000000 -0.0000000 3.0375970 0.6441459 0.0000000 0.1537382 2.7161525 21 Sr 2.5399743 -0.8619077 -0.5578467 -0.8619077 1.5447291 0.3220730 -0.1331412 0.0768691 2.7161525 22 Sr 2.5399743 -0.8619077 0.5578467 -0.8619077 1.5447291 -0.3220730 0.1331412 -0.0768691 2.7161525 ---------------------------------------------------------------------------- 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: 132/132 Permutation basis: 4422/4422 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 410 Number of blocks in projector: 304 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: 178 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 76 Use standard eigh solver. Tree of FC basis block matrices: - (410, 391), data: False |-- (76, 71), data: True |-- (156, 150), data: True |-- (178, 170), data: True ----- Solver_atoms: 1 -- 44 / 44 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.105 Solver_block: 200 / 240 - Time: 0.123 Solver_block: 240 / 240 - Time: 0.057 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.289 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 132/132 Permutation basis: 4422/4422 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 410 Number of blocks in projector: 304 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: 178 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 76 Use standard eigh solver. Tree of FC basis block matrices: - (410, 391), data: False |-- (76, 71), data: True |-- (156, 150), data: True |-- (178, 170), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:37:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:37:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.320823856986177 0.000000000000000 0.000000000000000 b -4.660411928493088 8.072070244350082 0.000000000000000 c 0.000000000000000 0.000000000000000 7.297690190000000 Atomic positions (fractional): 1 Na 0.13486220452286 0.86513779547714 0.82913736634686 22.990 2 Na 0.86513779547714 0.73027559095427 0.32913736634686 22.990 3 Na 0.26972440904573 0.13486220452286 0.32913736634686 22.990 4 Na 0.73027559095427 0.86513779547714 0.82913736634686 22.990 5 Na 0.13486220452286 0.26972440904573 0.82913736634686 22.990 6 Na 0.86513779547714 0.13486220452286 0.32913736634686 22.990 7 P 0.33333333333333 0.66666666666667 0.78596920807055 30.974 8 P 0.80927969621539 0.19072030378461 0.72039745201498 30.974 9 P 0.19072030378461 0.38144060756921 0.22039745201498 30.974 10 P 0.61855939243079 0.80927969621539 0.22039745201498 30.974 11 P 0.38144060756921 0.19072030378461 0.72039745201498 30.974 12 P 0.66666666666667 0.33333333333333 0.28596920807055 30.974 13 P 0.80927969621539 0.61855939243079 0.72039745201498 30.974 14 P 0.19072030378461 0.80927969621539 0.22039745201498 30.974 15 Ga 0.66666666666667 0.33333333333333 0.62592831672894 69.723 16 Ga 0.33333333333333 0.66666666666667 0.12592831672894 69.723 17 Sr 0.52263150733070 0.04526301466139 0.00049934337166 87.620 18 Sr 0.95473698533861 0.47736849266930 0.00049934337166 87.620 19 Sr 0.04526301466139 0.52263150733070 0.50049934337166 87.620 20 Sr 0.47736849266930 0.95473698533861 0.50049934337166 87.620 21 Sr 0.52263150733070 0.47736849266930 0.00049934337166 87.620 22 Sr 0.47736849266930 0.52263150733070 0.50049934337166 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.320823856986177 0.000000000000000 0.000000000000000 b -4.660411928493088 8.072070244350082 0.000000000000000 c 0.000000000000000 0.000000000000000 14.595380380000000 Atomic positions (fractional): 1 Na 0.13486220452286 0.86513779547714 0.41456868317343 22.990 > 1 2 Na 0.13486220452286 0.86513779547714 0.91456868317343 22.990 > 1 3 Na 0.86513779547714 0.73027559095427 0.16456868317343 22.990 > 3 4 Na 0.86513779547714 0.73027559095427 0.66456868317343 22.990 > 3 5 Na 0.26972440904573 0.13486220452286 0.16456868317343 22.990 > 5 6 Na 0.26972440904573 0.13486220452286 0.66456868317343 22.990 > 5 7 Na 0.73027559095427 0.86513779547714 0.41456868317343 22.990 > 7 8 Na 0.73027559095427 0.86513779547714 0.91456868317343 22.990 > 7 9 Na 0.13486220452286 0.26972440904573 0.41456868317343 22.990 > 9 10 Na 0.13486220452286 0.26972440904573 0.91456868317343 22.990 > 9 11 Na 0.86513779547714 0.13486220452286 0.16456868317343 22.990 > 11 12 Na 0.86513779547714 0.13486220452286 0.66456868317343 22.990 > 11 13 P 0.33333333333333 0.66666666666667 0.39298460403528 30.974 > 13 14 P 0.33333333333333 0.66666666666667 0.89298460403528 30.974 > 13 15 P 0.80927969621539 0.19072030378461 0.36019872600749 30.974 > 15 16 P 0.80927969621539 0.19072030378461 0.86019872600749 30.974 > 15 17 P 0.19072030378461 0.38144060756921 0.11019872600749 30.974 > 17 18 P 0.19072030378461 0.38144060756921 0.61019872600749 30.974 > 17 19 P 0.61855939243079 0.80927969621539 0.11019872600749 30.974 > 19 20 P 0.61855939243079 0.80927969621539 0.61019872600749 30.974 > 19 21 P 0.38144060756921 0.19072030378461 0.36019872600749 30.974 > 21 22 P 0.38144060756921 0.19072030378461 0.86019872600749 30.974 > 21 23 P 0.66666666666667 0.33333333333333 0.14298460403527 30.974 > 23 24 P 0.66666666666667 0.33333333333333 0.64298460403528 30.974 > 23 25 P 0.80927969621539 0.61855939243079 0.36019872600749 30.974 > 25 26 P 0.80927969621539 0.61855939243079 0.86019872600749 30.974 > 25 27 P 0.19072030378461 0.80927969621539 0.11019872600749 30.974 > 27 28 P 0.19072030378461 0.80927969621539 0.61019872600749 30.974 > 27 29 Ga 0.66666666666667 0.33333333333333 0.31296415836447 69.723 > 29 30 Ga 0.66666666666667 0.33333333333333 0.81296415836447 69.723 > 29 31 Ga 0.33333333333333 0.66666666666667 0.06296415836447 69.723 > 31 32 Ga 0.33333333333333 0.66666666666667 0.56296415836447 69.723 > 31 33 Sr 0.52263150733070 0.04526301466139 0.00024967168583 87.620 > 33 34 Sr 0.52263150733070 0.04526301466139 0.50024967168583 87.620 > 33 35 Sr 0.95473698533861 0.47736849266930 0.00024967168583 87.620 > 35 36 Sr 0.95473698533861 0.47736849266930 0.50024967168583 87.620 > 35 37 Sr 0.04526301466139 0.52263150733070 0.25024967168583 87.620 > 37 38 Sr 0.04526301466139 0.52263150733070 0.75024967168583 87.620 > 37 39 Sr 0.47736849266930 0.95473698533861 0.25024967168583 87.620 > 39 40 Sr 0.47736849266930 0.95473698533861 0.75024967168583 87.620 > 39 41 Sr 0.52263150733070 0.47736849266930 0.00024967168583 87.620 > 41 42 Sr 0.52263150733070 0.47736849266930 0.50024967168583 87.620 > 41 43 Sr 0.47736849266930 0.52263150733070 0.25024967168583 87.620 > 43 44 Sr 0.47736849266930 0.52263150733070 0.75024967168583 87.620 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4467591 -0.0000000 0.0000000 0.0000000 9.4467591 0.0000000 0.0000000 0.0000000 11.4525826 -------------------------- Born effective charges -------------------------- 1 Na 1.1496518 0.2117669 0.0732918 0.2117669 1.3941791 -0.0423151 0.2413848 -0.1393636 0.9598610 2 Na 1.5164428 -0.0000000 0.0000000 -0.0000000 1.0273881 -0.0846301 0.0000000 -0.2787272 0.9598610 3 Na 1.1496518 -0.2117669 0.0732918 -0.2117669 1.3941791 0.0423151 0.2413848 0.1393636 0.9598610 4 Na 1.1496518 -0.2117669 -0.0732918 -0.2117669 1.3941791 -0.0423151 -0.2413848 -0.1393636 0.9598610 5 Na 1.5164428 -0.0000000 -0.0000000 -0.0000000 1.0273881 0.0846301 0.0000000 0.2787272 0.9598610 6 Na 1.1496518 0.2117669 -0.0732918 0.2117669 1.3941791 0.0423151 -0.2413848 0.1393636 0.9598610 7 P -2.6214766 -0.0000000 0.0000000 -0.0000000 -2.6214766 0.0000000 0.0000000 0.0000000 -4.5597032 8 P -3.1298861 0.2419453 -0.3824350 0.2419453 -2.8505117 0.2207990 -0.2140427 0.1235776 -2.6949841 9 P -2.7108245 -0.0000000 -0.0000000 -0.0000000 -3.2695733 0.4415979 0.0000000 0.2471552 -2.6949841 10 P -3.1298861 -0.2419453 -0.3824350 -0.2419453 -2.8505117 -0.2207990 -0.2140427 -0.1235776 -2.6949841 11 P -3.1298861 -0.2419453 0.3824350 -0.2419453 -2.8505117 0.2207990 0.2140427 0.1235776 -2.6949841 12 P -2.6214766 -0.0000000 0.0000000 -0.0000000 -2.6214766 0.0000000 0.0000000 0.0000000 -4.5597032 13 P -2.7108245 -0.0000000 0.0000000 -0.0000000 -3.2695733 -0.4415979 0.0000000 -0.2471552 -2.6949841 14 P -3.1298861 0.2419453 0.3824350 0.2419453 -2.8505117 -0.2207990 0.2140427 -0.1235776 -2.6949841 15 Ga 1.6492719 -0.0000000 0.0000000 -0.0000000 1.6492719 0.0000000 0.0000000 0.0000000 1.6166150 16 Ga 1.6492719 -0.0000000 0.0000000 -0.0000000 1.6492719 0.0000000 0.0000000 0.0000000 1.6166150 17 Sr 1.0471065 -0.0000000 0.0000000 -0.0000000 3.0375970 -0.6441459 0.0000000 -0.1537382 2.7161525 18 Sr 2.5399743 0.8619077 0.5578467 0.8619077 1.5447291 0.3220730 0.1331412 0.0768691 2.7161525 19 Sr 2.5399743 0.8619077 -0.5578467 0.8619077 1.5447291 -0.3220730 -0.1331412 -0.0768691 2.7161525 20 Sr 1.0471065 -0.0000000 -0.0000000 -0.0000000 3.0375970 0.6441459 0.0000000 0.1537382 2.7161525 21 Sr 2.5399743 -0.8619077 -0.5578467 -0.8619077 1.5447291 0.3220730 -0.1331412 0.0768691 2.7161525 22 Sr 2.5399743 -0.8619077 0.5578467 -0.8619077 1.5447291 -0.3220730 0.1331412 -0.0768691 2.7161525 ---------------------------------------------------------------------------- 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[ 13, 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[ 15, 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[ 29, 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xyx) -0.00000001 (xyx) -0.00000001 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:37:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:37:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.320823856986177 0.000000000000000 0.000000000000000 b -4.660411928493088 8.072070244350082 0.000000000000000 c 0.000000000000000 0.000000000000000 7.297690190000000 Atomic positions (fractional): 1 Na 0.13486220452286 0.86513779547714 0.82913736634686 22.990 2 Na 0.86513779547714 0.73027559095427 0.32913736634686 22.990 3 Na 0.26972440904573 0.13486220452286 0.32913736634686 22.990 4 Na 0.73027559095427 0.86513779547714 0.82913736634686 22.990 5 Na 0.13486220452286 0.26972440904573 0.82913736634686 22.990 6 Na 0.86513779547714 0.13486220452286 0.32913736634686 22.990 7 P 0.33333333333333 0.66666666666667 0.78596920807055 30.974 8 P 0.80927969621539 0.19072030378461 0.72039745201498 30.974 9 P 0.19072030378461 0.38144060756921 0.22039745201498 30.974 10 P 0.61855939243079 0.80927969621539 0.22039745201498 30.974 11 P 0.38144060756921 0.19072030378461 0.72039745201498 30.974 12 P 0.66666666666667 0.33333333333333 0.28596920807055 30.974 13 P 0.80927969621539 0.61855939243079 0.72039745201498 30.974 14 P 0.19072030378461 0.80927969621539 0.22039745201498 30.974 15 Ga 0.66666666666667 0.33333333333333 0.62592831672894 69.723 16 Ga 0.33333333333333 0.66666666666667 0.12592831672894 69.723 17 Sr 0.52263150733070 0.04526301466139 0.00049934337166 87.620 18 Sr 0.95473698533861 0.47736849266930 0.00049934337166 87.620 19 Sr 0.04526301466139 0.52263150733070 0.50049934337166 87.620 20 Sr 0.47736849266930 0.95473698533861 0.50049934337166 87.620 21 Sr 0.52263150733070 0.47736849266930 0.00049934337166 87.620 22 Sr 0.47736849266930 0.52263150733070 0.50049934337166 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.320823856986177 0.000000000000000 0.000000000000000 b -4.660411928493088 8.072070244350082 0.000000000000000 c 0.000000000000000 0.000000000000000 14.595380380000000 Atomic positions (fractional): 1 Na 0.13486220452286 0.86513779547714 0.41456868317343 22.990 > 1 2 Na 0.13486220452286 0.86513779547714 0.91456868317343 22.990 > 1 3 Na 0.86513779547714 0.73027559095427 0.16456868317343 22.990 > 3 4 Na 0.86513779547714 0.73027559095427 0.66456868317343 22.990 > 3 5 Na 0.26972440904573 0.13486220452286 0.16456868317343 22.990 > 5 6 Na 0.26972440904573 0.13486220452286 0.66456868317343 22.990 > 5 7 Na 0.73027559095427 0.86513779547714 0.41456868317343 22.990 > 7 8 Na 0.73027559095427 0.86513779547714 0.91456868317343 22.990 > 7 9 Na 0.13486220452286 0.26972440904573 0.41456868317343 22.990 > 9 10 Na 0.13486220452286 0.26972440904573 0.91456868317343 22.990 > 9 11 Na 0.86513779547714 0.13486220452286 0.16456868317343 22.990 > 11 12 Na 0.86513779547714 0.13486220452286 0.66456868317343 22.990 > 11 13 P 0.33333333333333 0.66666666666667 0.39298460403528 30.974 > 13 14 P 0.33333333333333 0.66666666666667 0.89298460403528 30.974 > 13 15 P 0.80927969621539 0.19072030378461 0.36019872600749 30.974 > 15 16 P 0.80927969621539 0.19072030378461 0.86019872600749 30.974 > 15 17 P 0.19072030378461 0.38144060756921 0.11019872600749 30.974 > 17 18 P 0.19072030378461 0.38144060756921 0.61019872600749 30.974 > 17 19 P 0.61855939243079 0.80927969621539 0.11019872600749 30.974 > 19 20 P 0.61855939243079 0.80927969621539 0.61019872600749 30.974 > 19 21 P 0.38144060756921 0.19072030378461 0.36019872600749 30.974 > 21 22 P 0.38144060756921 0.19072030378461 0.86019872600749 30.974 > 21 23 P 0.66666666666667 0.33333333333333 0.14298460403527 30.974 > 23 24 P 0.66666666666667 0.33333333333333 0.64298460403528 30.974 > 23 25 P 0.80927969621539 0.61855939243079 0.36019872600749 30.974 > 25 26 P 0.80927969621539 0.61855939243079 0.86019872600749 30.974 > 25 27 P 0.19072030378461 0.80927969621539 0.11019872600749 30.974 > 27 28 P 0.19072030378461 0.80927969621539 0.61019872600749 30.974 > 27 29 Ga 0.66666666666667 0.33333333333333 0.31296415836447 69.723 > 29 30 Ga 0.66666666666667 0.33333333333333 0.81296415836447 69.723 > 29 31 Ga 0.33333333333333 0.66666666666667 0.06296415836447 69.723 > 31 32 Ga 0.33333333333333 0.66666666666667 0.56296415836447 69.723 > 31 33 Sr 0.52263150733070 0.04526301466139 0.00024967168583 87.620 > 33 34 Sr 0.52263150733070 0.04526301466139 0.50024967168583 87.620 > 33 35 Sr 0.95473698533861 0.47736849266930 0.00024967168583 87.620 > 35 36 Sr 0.95473698533861 0.47736849266930 0.50024967168583 87.620 > 35 37 Sr 0.04526301466139 0.52263150733070 0.25024967168583 87.620 > 37 38 Sr 0.04526301466139 0.52263150733070 0.75024967168583 87.620 > 37 39 Sr 0.47736849266930 0.95473698533861 0.25024967168583 87.620 > 39 40 Sr 0.47736849266930 0.95473698533861 0.75024967168583 87.620 > 39 41 Sr 0.52263150733070 0.47736849266930 0.00024967168583 87.620 > 41 42 Sr 0.52263150733070 0.47736849266930 0.50024967168583 87.620 > 41 43 Sr 0.47736849266930 0.52263150733070 0.25024967168583 87.620 > 43 44 Sr 0.47736849266930 0.52263150733070 0.75024967168583 87.620 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.4467591 -0.0000000 0.0000000 0.0000000 9.4467591 0.0000000 0.0000000 0.0000000 11.4525826 -------------------------- Born effective charges -------------------------- 1 Na 1.1496518 0.2117669 0.0732918 0.2117669 1.3941791 -0.0423151 0.2413848 -0.1393636 0.9598610 2 Na 1.5164428 -0.0000000 0.0000000 -0.0000000 1.0273881 -0.0846301 0.0000000 -0.2787272 0.9598610 3 Na 1.1496518 -0.2117669 0.0732918 -0.2117669 1.3941791 0.0423151 0.2413848 0.1393636 0.9598610 4 Na 1.1496518 -0.2117669 -0.0732918 -0.2117669 1.3941791 -0.0423151 -0.2413848 -0.1393636 0.9598610 5 Na 1.5164428 -0.0000000 -0.0000000 -0.0000000 1.0273881 0.0846301 0.0000000 0.2787272 0.9598610 6 Na 1.1496518 0.2117669 -0.0732918 0.2117669 1.3941791 0.0423151 -0.2413848 0.1393636 0.9598610 7 P -2.6214766 -0.0000000 0.0000000 -0.0000000 -2.6214766 0.0000000 0.0000000 0.0000000 -4.5597032 8 P -3.1298861 0.2419453 -0.3824350 0.2419453 -2.8505117 0.2207990 -0.2140427 0.1235776 -2.6949841 9 P -2.7108245 -0.0000000 -0.0000000 -0.0000000 -3.2695733 0.4415979 0.0000000 0.2471552 -2.6949841 10 P -3.1298861 -0.2419453 -0.3824350 -0.2419453 -2.8505117 -0.2207990 -0.2140427 -0.1235776 -2.6949841 11 P -3.1298861 -0.2419453 0.3824350 -0.2419453 -2.8505117 0.2207990 0.2140427 0.1235776 -2.6949841 12 P -2.6214766 -0.0000000 0.0000000 -0.0000000 -2.6214766 0.0000000 0.0000000 0.0000000 -4.5597032 13 P -2.7108245 -0.0000000 0.0000000 -0.0000000 -3.2695733 -0.4415979 0.0000000 -0.2471552 -2.6949841 14 P -3.1298861 0.2419453 0.3824350 0.2419453 -2.8505117 -0.2207990 0.2140427 -0.1235776 -2.6949841 15 Ga 1.6492719 -0.0000000 0.0000000 -0.0000000 1.6492719 0.0000000 0.0000000 0.0000000 1.6166150 16 Ga 1.6492719 -0.0000000 0.0000000 -0.0000000 1.6492719 0.0000000 0.0000000 0.0000000 1.6166150 17 Sr 1.0471065 -0.0000000 0.0000000 -0.0000000 3.0375970 -0.6441459 0.0000000 -0.1537382 2.7161525 18 Sr 2.5399743 0.8619077 0.5578467 0.8619077 1.5447291 0.3220730 0.1331412 0.0768691 2.7161525 19 Sr 2.5399743 0.8619077 -0.5578467 0.8619077 1.5447291 -0.3220730 -0.1331412 -0.0768691 2.7161525 20 Sr 1.0471065 -0.0000000 -0.0000000 -0.0000000 3.0375970 0.6441459 0.0000000 0.1537382 2.7161525 21 Sr 2.5399743 -0.8619077 -0.5578467 -0.8619077 1.5447291 0.3220730 -0.1331412 0.0768691 2.7161525 22 Sr 2.5399743 -0.8619077 0.5578467 -0.8619077 1.5447291 -0.3220730 0.1331412 -0.0768691 2.7161525 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xyx) -0.00000001 (xyx) -0.00000001 (xxy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.51, Number of G-points: 283, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 28 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 2.059 ( -0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.314 ( 0.000 -0.000 0.000) 0.000 2.314 ( 0.000 0.000 0.000) 0.000 2.331 ( 0.000 0.000 -0.000) 0.000 2.331 ( -0.000 0.000 -0.000) 0.000 2.589 ( 0.000 0.000 -0.000) 0.000 2.680 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 -0.000) 0.000 2.748 ( 0.000 -0.000 -0.000) 0.000 2.774 ( -0.000 0.000 0.000) 0.000 3.018 ( 0.000 -0.000 -0.000) 0.000 3.018 ( 0.000 -0.000 0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 3.134 ( -0.000 -0.000 0.000) 0.000 3.384 ( 0.000 0.000 -0.000) 0.000 3.446 ( -0.000 -0.000 0.000) 0.000 3.723 ( -0.000 0.000 -0.000) 0.000 3.723 ( 0.000 0.000 -0.000) 0.000 3.861 ( 0.000 0.000 -0.000) 0.000 3.861 ( 0.000 -0.000 0.000) 0.000 3.900 ( 0.000 -0.000 0.000) 0.000 4.011 ( 0.000 0.000 0.000) 0.000 4.105 ( 0.000 0.000 -0.000) 0.000 4.105 ( 0.000 -0.000 -0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 -0.000 -0.000) 0.000 4.341 ( 0.000 -0.000 -0.000) 0.000 4.341 ( 0.000 0.000 0.000) 0.000 4.589 ( -0.000 0.000 0.000) 0.000 4.589 ( 0.000 -0.000 -0.000) 0.000 4.594 ( -0.000 0.000 0.000) 0.000 4.594 ( 0.000 0.000 -0.000) 0.000 4.654 ( 0.000 0.000 -0.000) 0.000 4.746 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 5.190 ( 0.000 -0.000 0.000) 0.000 5.407 ( -0.000 0.000 -0.000) 0.000 5.574 ( 0.000 0.000 -0.000) 0.000 5.604 ( 0.000 0.000 -0.000) 0.000 5.604 ( 0.000 0.000 -0.000) 0.000 5.656 ( -0.000 0.000 -0.000) 0.000 5.656 ( 0.000 0.000 0.000) 0.000 6.081 ( 0.000 -0.000 0.000) 0.000 6.276 ( 0.000 -0.000 0.000) 0.000 6.276 ( -0.000 -0.000 -0.000) 0.000 6.379 ( 0.000 -0.000 0.000) 0.000 6.379 ( -0.000 -0.000 -0.000) 0.000 6.845 ( 0.000 0.000 -0.000) 0.000 6.889 ( 0.000 0.000 -0.000) 0.000 6.896 ( -0.000 0.000 -0.000) 0.000 6.896 ( 0.000 -0.000 -0.000) 0.000 7.356 ( 0.000 -0.000 0.000) 0.000 7.356 ( 0.000 0.000 -0.000) 0.000 7.714 ( 0.000 -0.000 0.000) 0.000 7.828 ( 0.000 0.000 -0.000) 0.000 8.660 ( 0.000 0.000 0.000) 0.000 8.660 ( 0.000 0.000 -0.000) 0.000 9.013 ( -0.000 0.000 -0.000) 0.000 9.035 ( 0.000 0.000 -0.000) 0.000 9.035 ( -0.000 0.000 0.000) 0.000 9.123 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.17 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 22.423 12.946 0.000) 25.892 0.609 ( 24.997 14.432 0.000) 28.864 1.026 ( 40.953 23.644 0.000) 47.288 2.018 ( -3.456 -1.995 0.000) 3.990 2.043 ( -1.287 -0.743 0.000) 1.486 2.222 ( -5.985 -3.456 0.000) 6.911 2.285 ( -0.878 -0.507 0.000) 1.014 2.341 ( -0.438 -0.253 0.000) 0.505 2.347 ( -1.889 -1.091 0.000) 2.182 2.484 ( -7.165 -4.136 0.000) 8.273 2.585 ( -4.629 -2.673 0.000) 5.345 2.595 ( -5.543 -3.200 0.000) 6.400 2.761 ( 0.839 0.484 0.000) 0.968 2.866 ( -5.537 -3.197 0.000) 6.394 2.939 ( -5.307 -3.064 0.000) 6.128 3.005 ( 6.708 3.873 0.000) 7.746 3.074 ( 4.297 2.481 0.000) 4.962 3.192 ( 1.146 0.662 0.000) 1.323 3.216 ( 4.928 2.845 0.000) 5.690 3.416 ( -2.486 -1.435 0.000) 2.870 3.532 ( 8.604 4.967 0.000) 9.935 3.713 ( -2.647 -1.528 0.000) 3.057 3.755 ( 2.220 1.282 0.000) 2.564 3.810 ( -3.374 -1.948 0.000) 3.896 3.893 ( 2.585 1.492 0.000) 2.985 3.947 ( 0.696 0.402 0.000) 0.803 3.980 ( 1.645 0.950 0.000) 1.900 4.060 ( -3.435 -1.983 0.000) 3.966 4.230 ( -2.426 -1.400 0.000) 2.801 4.252 ( -2.073 -1.197 0.000) 2.393 4.382 ( 5.012 2.893 0.000) 5.787 4.386 ( 1.265 0.730 0.000) 1.461 4.570 ( -0.717 -0.414 0.000) 0.828 4.593 ( -0.723 -0.417 0.000) 0.835 4.593 ( 3.325 1.920 0.000) 3.839 4.624 ( 2.232 1.289 0.000) 2.578 4.713 ( -0.607 -0.350 0.000) 0.701 4.735 ( 6.067 3.503 0.000) 7.005 4.820 ( 0.330 0.191 0.000) 0.381 4.875 ( 10.771 6.218 0.000) 12.437 5.169 ( -2.434 -1.405 0.000) 2.811 5.339 ( -4.139 -2.389 0.000) 4.779 5.566 ( -2.350 -1.357 0.000) 2.713 5.567 ( -0.919 -0.531 0.000) 1.062 5.628 ( 2.456 1.418 0.000) 2.836 5.688 ( 1.777 1.026 0.000) 2.052 5.755 ( 2.872 1.658 0.000) 3.317 6.054 ( -2.272 -1.312 0.000) 2.623 6.124 ( -8.768 -5.062 0.000) 10.125 6.258 ( -6.575 -3.796 0.000) 7.592 6.441 ( -2.156 -1.245 0.000) 2.489 6.454 ( 1.819 1.050 0.000) 2.101 6.716 ( -9.311 -5.375 0.000) 10.751 6.835 ( -1.563 -0.902 0.000) 1.804 6.962 ( 3.338 1.927 0.000) 3.854 7.237 ( -4.589 -2.649 0.000) 5.299 7.425 ( 4.304 2.485 0.000) 4.970 7.452 ( 0.412 0.238 0.000) 0.476 7.726 ( 0.980 0.566 0.000) 1.131 7.829 ( -0.021 -0.012 0.000) 0.024 8.663 ( 0.238 0.137 0.000) 0.275 8.683 ( 1.854 1.070 0.000) 2.141 9.010 ( -2.100 -1.213 0.000) 2.425 9.045 ( 2.474 1.429 0.000) 2.857 9.157 ( 2.655 1.533 0.000) 3.066 9.627 ( -2.225 -1.285 0.000) 2.570 ======================= Grid point 2 (3/28) ======================= q-point: ( 0.33 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 17.993 10.388 0.000) 20.776 1.152 ( 19.704 11.376 0.000) 22.752 1.861 ( 20.133 11.624 0.000) 23.247 1.895 ( -6.903 -3.985 0.000) 7.971 2.021 ( 4.711 2.720 0.000) 5.440 2.067 ( -5.642 -3.257 0.000) 6.515 2.240 ( -4.400 -2.540 0.000) 5.081 2.268 ( -6.066 -3.502 0.000) 7.005 2.292 ( 2.484 1.434 0.000) 2.868 2.370 ( -0.580 -0.335 0.000) 0.669 2.477 ( -3.898 -2.250 0.000) 4.501 2.548 ( 0.248 0.143 0.000) 0.286 2.749 ( -3.229 -1.864 0.000) 3.728 2.781 ( 0.707 0.408 0.000) 0.816 2.783 ( -5.981 -3.453 0.000) 6.907 3.174 ( 3.310 1.911 0.000) 3.823 3.188 ( 4.740 2.736 0.000) 5.473 3.200 ( -2.195 -1.267 0.000) 2.535 3.311 ( 2.374 1.371 0.000) 2.741 3.330 ( -1.767 -1.020 0.000) 2.040 3.595 ( -3.001 -1.733 0.000) 3.466 3.705 ( 3.908 2.256 0.000) 4.512 3.777 ( -2.502 -1.444 0.000) 2.889 3.810 ( 2.340 1.351 0.000) 2.702 3.924 ( 2.231 1.288 0.000) 2.576 3.965 ( -2.797 -1.615 0.000) 3.230 3.976 ( 2.690 1.553 0.000) 3.107 4.074 ( 1.426 0.823 0.000) 1.646 4.168 ( -3.047 -1.759 0.000) 3.519 4.185 ( -3.460 -1.997 0.000) 3.995 4.399 ( 0.248 0.143 0.000) 0.287 4.509 ( 6.235 3.600 0.000) 7.199 4.557 ( -0.435 -0.251 0.000) 0.502 4.568 ( -1.054 -0.609 0.000) 1.217 4.588 ( -1.250 -0.722 0.000) 1.443 4.667 ( 0.792 0.457 0.000) 0.914 4.785 ( 1.524 0.880 0.000) 1.759 4.855 ( 4.977 2.874 0.000) 5.747 4.916 ( 8.391 4.844 0.000) 9.689 5.030 ( -8.487 -4.900 0.000) 9.800 5.197 ( 13.471 7.778 0.000) 15.555 5.302 ( 0.958 0.553 0.000) 1.106 5.512 ( -0.908 -0.524 0.000) 1.048 5.544 ( -0.780 -0.450 0.000) 0.900 5.708 ( 4.017 2.319 0.000) 4.638 5.723 ( 0.862 0.498 0.000) 0.995 5.840 ( 4.108 2.372 0.000) 4.744 5.926 ( -6.563 -3.789 0.000) 7.579 5.982 ( -3.266 -1.885 0.000) 3.771 6.097 ( -6.730 -3.886 0.000) 7.771 6.276 ( -15.109 -8.723 0.000) 17.447 6.304 ( -7.901 -4.562 0.000) 9.123 6.645 ( 2.752 1.589 0.000) 3.177 6.792 ( -2.189 -1.264 0.000) 2.527 7.034 ( 2.344 1.353 0.000) 2.707 7.194 ( 0.804 0.464 0.000) 0.928 7.413 ( -2.955 -1.706 0.000) 3.412 7.514 ( 2.738 1.581 0.000) 3.162 7.756 ( 1.483 0.856 0.000) 1.713 7.821 ( -0.728 -0.420 0.000) 0.841 8.671 ( 0.401 0.231 0.000) 0.462 8.745 ( 3.247 1.874 0.000) 3.749 8.940 ( -3.550 -2.049 0.000) 4.099 9.110 ( 2.422 1.399 0.000) 2.797 9.235 ( 3.528 2.037 0.000) 4.074 9.556 ( -3.307 -1.909 0.000) 3.819 ======================= Grid point 3 (4/28) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -0.000 -0.000 0.000) 0.000 1.442 ( -0.000 -0.000 0.000) 0.000 1.757 ( 0.000 0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.465 ( -0.000 -0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.734 ( -0.000 -0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 0.000) 0.000 3.263 ( 0.000 0.000 0.000) 0.000 3.327 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.557 ( -0.000 -0.000 0.000) 0.000 3.700 ( 0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 3.865 ( 0.000 0.000 0.000) 0.000 3.890 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.047 ( -0.000 -0.000 0.000) 0.000 4.065 ( 0.000 0.000 0.000) 0.000 4.105 ( 0.000 0.000 0.000) 0.000 4.108 ( 0.000 0.000 0.000) 0.000 4.403 ( 0.000 0.000 0.000) 0.000 4.551 ( 0.000 0.000 0.000) 0.000 4.553 ( 0.000 0.000 0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.635 ( 0.000 0.000 0.000) 0.000 4.673 ( 0.000 0.000 0.000) 0.000 4.796 ( 0.000 0.000 0.000) 0.000 4.871 ( 0.000 0.000 0.000) 0.000 4.940 ( 0.000 0.000 0.000) 0.000 5.053 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.325 ( 0.000 0.000 0.000) 0.000 5.534 ( 0.000 0.000 0.000) 0.000 5.643 ( 0.000 0.000 0.000) 0.000 5.676 ( 0.000 0.000 0.000) 0.000 5.783 ( 0.000 0.000 0.000) 0.000 5.897 ( 0.000 0.000 0.000) 0.000 5.932 ( 0.000 0.000 0.000) 0.000 5.943 ( -0.000 -0.000 0.000) 0.000 5.952 ( 0.000 0.000 0.000) 0.000 5.965 ( -0.000 -0.000 0.000) 0.000 6.180 ( 0.000 0.000 0.000) 0.000 6.716 ( 0.000 0.000 0.000) 0.000 6.735 ( 0.000 0.000 0.000) 0.000 7.063 ( 0.000 0.000 0.000) 0.000 7.223 ( 0.000 0.000 0.000) 0.000 7.360 ( 0.000 0.000 0.000) 0.000 7.548 ( 0.000 0.000 0.000) 0.000 7.788 ( 0.000 0.000 0.000) 0.000 7.799 ( 0.000 0.000 0.000) 0.000 8.677 ( 0.000 0.000 0.000) 0.000 8.813 ( -0.000 -0.000 0.000) 0.000 8.868 ( 0.000 0.000 0.000) 0.000 9.141 ( 0.000 0.000 0.000) 0.000 9.291 ( 0.000 0.000 0.000) 0.000 9.504 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/28) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 13.109 22.705 0.000) 26.218 1.023 ( 12.732 22.053 0.000) 25.464 1.655 ( 17.854 30.925 0.000) 35.709 1.956 ( -2.160 -3.741 0.000) 4.319 1.997 ( -2.117 -3.667 0.000) 4.234 2.132 ( -3.505 -6.071 0.000) 7.010 2.216 ( -1.894 -3.281 0.000) 3.789 2.272 ( -3.041 -5.268 0.000) 6.083 2.372 ( 0.554 0.959 0.000) 1.107 2.381 ( -2.627 -4.550 0.000) 5.254 2.490 ( -2.886 -4.999 0.000) 5.772 2.534 ( -0.516 -0.893 0.000) 1.031 2.762 ( -3.444 -5.965 0.000) 6.888 2.789 ( 0.403 0.699 0.000) 0.807 2.827 ( -2.566 -4.444 0.000) 5.132 3.104 ( 2.174 3.765 0.000) 4.348 3.150 ( 0.936 1.620 0.000) 1.871 3.246 ( 0.799 1.383 0.000) 1.597 3.273 ( 2.702 4.680 0.000) 5.404 3.381 ( 0.073 0.126 0.000) 0.146 3.615 ( 1.174 2.034 0.000) 2.349 3.647 ( -3.060 -5.300 0.000) 6.120 3.725 ( -0.108 -0.187 0.000) 0.216 3.871 ( 2.786 4.826 0.000) 5.572 3.884 ( -1.470 -2.546 0.000) 2.940 3.983 ( -1.118 -1.936 0.000) 2.235 4.025 ( 1.519 2.631 0.000) 3.038 4.033 ( 2.556 4.427 0.000) 5.111 4.187 ( -1.287 -2.229 0.000) 2.574 4.209 ( -0.664 -1.149 0.000) 1.327 4.446 ( 1.974 3.420 0.000) 3.949 4.455 ( 1.044 1.808 0.000) 2.088 4.551 ( -1.665 -2.885 0.000) 3.331 4.605 ( 0.460 0.797 0.000) 0.921 4.631 ( 1.813 3.141 0.000) 3.627 4.659 ( 2.313 4.007 0.000) 4.627 4.692 ( -0.495 -0.857 0.000) 0.990 4.812 ( -0.215 -0.373 0.000) 0.430 4.874 ( 4.753 8.232 0.000) 9.505 5.073 ( -4.772 -8.266 0.000) 9.545 5.113 ( 8.740 15.137 0.000) 17.479 5.297 ( -0.105 -0.182 0.000) 0.210 5.521 ( -0.864 -1.497 0.000) 1.729 5.556 ( -1.277 -2.212 0.000) 2.554 5.662 ( 2.037 3.528 0.000) 4.073 5.752 ( 1.891 3.276 0.000) 3.783 5.805 ( 2.082 3.607 0.000) 4.165 5.916 ( -5.732 -9.928 0.000) 11.463 6.027 ( -1.855 -3.213 0.000) 3.710 6.161 ( -5.033 -8.717 0.000) 10.066 6.364 ( -4.424 -7.662 0.000) 8.847 6.406 ( -1.555 -2.693 0.000) 3.110 6.638 ( -4.452 -7.710 0.000) 8.903 6.713 ( -1.517 -2.627 0.000) 3.034 7.016 ( 1.713 2.968 0.000) 3.427 7.241 ( 0.405 0.702 0.000) 0.810 7.416 ( 0.871 1.509 0.000) 1.743 7.498 ( 0.044 0.076 0.000) 0.087 7.749 ( 0.878 1.521 0.000) 1.756 7.825 ( -0.208 -0.361 0.000) 0.416 8.669 ( 0.340 0.590 0.000) 0.681 8.725 ( 1.622 2.810 0.000) 3.244 8.962 ( -1.787 -3.095 0.000) 3.574 9.100 ( 1.939 3.359 0.000) 3.879 9.207 ( 1.667 2.887 0.000) 3.334 9.576 ( -1.958 -3.392 0.000) 3.916 ======================= Grid point 9 (6/28) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 5.530 18.514 0.000) 19.322 1.433 ( 9.831 15.077 0.000) 17.999 1.827 ( -8.898 -3.562 0.000) 9.585 1.906 ( -2.605 -1.322 0.000) 2.921 2.016 ( -2.423 -2.191 0.000) 3.267 2.077 ( 5.875 -1.286 0.000) 6.014 2.138 ( -0.995 -5.422 0.000) 5.513 2.182 ( 1.768 -5.552 0.000) 5.827 2.353 ( 1.303 -0.126 0.000) 1.309 2.403 ( -1.478 -1.859 0.000) 2.375 2.483 ( 4.989 10.343 0.000) 11.483 2.548 ( 1.873 0.230 0.000) 1.887 2.669 ( -0.016 -4.394 0.000) 4.394 2.706 ( -2.568 -3.127 0.000) 4.047 2.861 ( 1.364 5.992 0.000) 6.145 3.051 ( -7.946 -7.295 0.000) 10.787 3.134 ( 3.554 -6.559 0.000) 7.460 3.229 ( -0.431 -0.279 0.000) 0.513 3.401 ( 3.207 6.558 0.000) 7.301 3.448 ( -2.370 9.220 0.000) 9.519 3.568 ( -0.953 -0.453 0.000) 1.056 3.646 ( 3.783 -4.524 0.000) 5.897 3.708 ( -1.005 -2.889 0.000) 3.059 3.864 ( 1.608 -0.660 0.000) 1.738 3.926 ( -1.415 -0.857 0.000) 1.655 3.967 ( 2.121 2.678 0.000) 3.416 4.037 ( 0.067 -0.478 0.000) 0.483 4.075 ( -0.543 -3.633 0.000) 3.673 4.171 ( -4.101 6.567 0.000) 7.743 4.209 ( -2.694 6.842 0.000) 7.353 4.464 ( -2.487 3.664 0.000) 4.429 4.497 ( 0.587 -2.803 0.000) 2.864 4.564 ( 6.180 1.153 0.000) 6.287 4.593 ( -0.323 1.062 0.000) 1.110 4.629 ( -1.740 -0.530 0.000) 1.819 4.679 ( -0.988 3.445 0.000) 3.584 4.775 ( 1.483 0.007 0.000) 1.483 4.857 ( -1.437 -7.148 0.000) 7.291 4.861 ( 2.996 -4.457 0.000) 5.371 5.036 ( 3.200 4.179 0.000) 5.264 5.321 ( 0.961 1.165 0.000) 1.510 5.381 ( -0.075 8.448 0.000) 8.448 5.519 ( 0.458 -1.545 0.000) 1.611 5.540 ( 7.311 2.830 0.000) 7.840 5.715 ( -3.500 -1.794 0.000) 3.933 5.775 ( 3.292 -2.475 0.000) 4.118 5.816 ( 1.602 3.543 0.000) 3.889 5.912 ( 3.671 3.623 0.000) 5.157 5.935 ( -5.344 -10.491 0.000) 11.774 5.956 ( -1.963 -2.361 0.000) 3.070 6.153 ( -13.101 -1.058 0.000) 13.144 6.286 ( -6.662 0.239 0.000) 6.667 6.581 ( 6.479 -7.761 0.000) 10.110 6.666 ( 1.054 -7.075 0.000) 7.153 7.062 ( 0.736 1.217 0.000) 1.422 7.285 ( -0.047 6.219 0.000) 6.220 7.404 ( -3.734 0.950 0.000) 3.853 7.506 ( 2.591 -2.692 0.000) 3.737 7.781 ( 0.952 1.307 0.000) 1.617 7.812 ( -0.854 -0.401 0.000) 0.944 8.682 ( 0.077 0.719 0.000) 0.724 8.793 ( 2.521 2.458 0.000) 3.521 8.890 ( -2.635 -2.555 0.000) 3.671 9.160 ( 0.235 3.268 0.000) 3.277 9.262 ( 2.287 0.091 0.000) 2.289 9.505 ( -1.557 -2.550 0.000) 2.988 ======================= Grid point 15 (7/28) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( -4.465 -7.734 0.000) 8.930 1.664 ( 4.465 7.734 0.000) 8.930 1.718 ( -0.000 -0.000 0.000) 0.000 1.943 ( -0.289 -0.500 0.000) 0.577 1.943 ( 0.289 0.500 0.000) 0.577 2.001 ( -0.000 -0.000 0.000) 0.000 2.090 ( -0.204 -0.353 0.000) 0.408 2.090 ( 0.204 0.353 0.000) 0.408 2.362 ( -0.641 -1.110 0.000) 1.282 2.362 ( 0.641 1.110 0.000) 1.282 2.547 ( -0.000 -0.000 0.000) 0.000 2.627 ( -0.694 -1.203 0.000) 1.389 2.627 ( 0.694 1.203 0.000) 1.389 2.667 ( -0.000 -0.000 0.000) 0.000 2.967 ( -1.881 -3.258 0.000) 3.762 2.967 ( 1.881 3.258 0.000) 3.762 2.994 ( -0.000 -0.000 0.000) 0.000 3.232 ( -0.000 -0.000 0.000) 0.000 3.516 ( -1.425 -2.468 0.000) 2.850 3.516 ( 1.425 2.468 0.000) 2.850 3.579 ( -0.000 -0.000 0.000) 0.000 3.644 ( -2.510 -4.348 0.000) 5.020 3.644 ( 2.510 4.348 0.000) 5.020 3.817 ( -0.000 -0.000 0.000) 0.000 3.959 ( -1.445 -2.503 0.000) 2.891 3.959 ( 1.445 2.503 0.000) 2.891 4.024 ( -0.601 -1.041 0.000) 1.202 4.024 ( 0.601 1.041 0.000) 1.202 4.291 ( 0.000 0.000 0.000) 0.000 4.358 ( 0.000 0.000 0.000) 0.000 4.467 ( -0.000 -0.000 0.000) 0.000 4.513 ( -1.019 -1.766 0.000) 2.039 4.513 ( 1.019 1.766 0.000) 2.039 4.538 ( -0.000 -0.000 0.000) 0.000 4.672 ( -3.004 -5.203 0.000) 6.008 4.672 ( 3.004 5.203 0.000) 6.008 4.792 ( -1.812 -3.139 0.000) 3.624 4.792 ( 1.812 3.139 0.000) 3.624 4.815 ( 0.000 0.000 0.000) 0.000 5.067 ( -0.000 -0.000 0.000) 0.000 5.338 ( -0.000 -0.000 0.000) 0.000 5.488 ( -0.632 -1.094 0.000) 1.264 5.488 ( 0.632 1.094 0.000) 1.264 5.654 ( -0.594 -1.029 0.000) 1.188 5.654 ( 0.594 1.029 0.000) 1.188 5.668 ( -0.000 -0.000 0.000) 0.000 5.853 ( -1.052 -1.822 0.000) 2.104 5.853 ( 1.052 1.822 0.000) 2.104 5.898 ( -0.000 -0.000 0.000) 0.000 6.027 ( -0.000 -0.000 0.000) 0.000 6.198 ( -3.561 -6.168 0.000) 7.123 6.198 ( 3.561 6.168 0.000) 7.123 6.534 ( -2.330 -4.035 0.000) 4.659 6.534 ( 2.330 4.035 0.000) 4.659 7.076 ( -0.000 -0.000 0.000) 0.000 7.404 ( 0.000 0.000 0.000) 0.000 7.422 ( -0.782 -1.354 0.000) 1.563 7.422 ( 0.782 1.354 0.000) 1.563 7.802 ( -0.330 -0.571 0.000) 0.660 7.802 ( 0.330 0.571 0.000) 0.660 8.691 ( -0.000 -0.000 0.000) 0.000 8.840 ( -1.112 -1.927 0.000) 2.225 8.840 ( 1.112 1.927 0.000) 2.225 9.230 ( -1.493 -2.586 0.000) 2.986 9.230 ( 1.493 2.586 0.000) 2.986 9.475 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 43 (8/28) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 0.000 -0.000 25.560) 25.560 0.515 ( 0.000 0.000 25.560) 25.560 0.975 ( 0.000 0.000 49.153) 49.153 2.118 ( 0.000 0.000 3.492) 3.492 2.118 ( 0.000 0.000 3.492) 3.492 2.235 ( 0.000 -0.000 -6.714) 6.714 2.235 ( 0.000 0.000 -6.714) 6.714 2.277 ( 0.000 0.000 -3.306) 3.306 2.277 ( -0.000 0.000 -3.306) 3.306 2.596 ( 0.000 -0.000 0.664) 0.664 2.678 ( -0.000 -0.000 -0.243) 0.243 2.757 ( -0.000 0.000 -1.587) 1.587 2.794 ( -0.000 0.000 3.126) 3.126 2.794 ( -0.000 0.000 3.126) 3.126 3.027 ( 0.000 0.000 1.461) 1.461 3.027 ( 0.000 0.000 1.461) 1.461 3.087 ( -0.000 0.000 -5.430) 5.430 3.138 ( 0.000 0.000 0.110) 0.110 3.138 ( 0.000 0.000 0.110) 0.110 3.390 ( 0.000 0.000 0.428) 0.428 3.421 ( 0.000 0.000 -5.108) 5.108 3.731 ( 0.000 -0.000 0.664) 0.664 3.731 ( 0.000 -0.000 0.664) 0.664 3.768 ( 0.000 -0.000 -8.406) 8.406 3.768 ( 0.000 -0.000 -8.406) 8.406 3.965 ( -0.000 -0.000 -4.322) 4.322 3.980 ( 0.000 -0.000 1.819) 1.819 4.085 ( 0.000 0.000 -2.719) 2.719 4.085 ( -0.000 -0.000 -2.719) 2.719 4.246 ( -0.000 0.000 -3.144) 3.144 4.246 ( -0.000 0.000 -3.144) 3.144 4.315 ( -0.000 0.000 -1.937) 1.937 4.315 ( -0.000 0.000 -1.937) 1.937 4.617 ( 0.000 0.000 2.439) 2.439 4.617 ( 0.000 -0.000 2.439) 2.439 4.625 ( 0.000 0.000 2.541) 2.541 4.625 ( 0.000 0.000 2.541) 2.541 4.660 ( -0.000 0.000 0.612) 0.612 4.744 ( 0.000 0.000 -0.287) 0.287 4.944 ( -0.000 0.000 8.367) 8.367 5.144 ( -0.000 0.000 -15.448) 15.448 5.259 ( 0.000 -0.000 -2.243) 2.243 5.613 ( 0.000 0.000 0.999) 0.999 5.613 ( 0.000 -0.000 0.999) 0.999 5.689 ( 0.000 -0.000 2.686) 2.686 5.689 ( 0.000 0.000 2.686) 2.686 6.164 ( 0.000 -0.000 6.775) 6.775 6.319 ( -0.000 0.000 4.418) 4.418 6.319 ( -0.000 0.000 4.418) 4.418 6.403 ( 0.000 0.000 2.273) 2.273 6.403 ( -0.000 -0.000 2.273) 2.273 6.641 ( 0.000 0.000 0.384) 0.384 6.848 ( 0.000 -0.000 0.319) 0.319 6.883 ( 0.000 -0.000 -1.195) 1.195 6.883 ( -0.000 -0.000 -1.195) 1.195 6.888 ( 0.000 0.000 -0.110) 0.110 7.317 ( -0.000 -0.000 -3.910) 3.910 7.317 ( 0.000 -0.000 -3.910) 3.910 7.901 ( 0.000 -0.000 6.764) 6.764 8.311 ( 0.000 -0.000 -0.386) 0.386 8.678 ( 0.000 0.000 1.808) 1.808 8.678 ( 0.000 0.000 1.808) 1.808 9.015 ( -0.000 0.000 -2.066) 2.066 9.015 ( 0.000 0.000 -2.066) 2.066 9.019 ( 0.000 -0.000 0.675) 0.675 9.156 ( 0.000 -0.000 -1.388) 1.388 ======================= Grid point 44 (9/28) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 15.915 9.188 16.653) 24.800 0.827 ( 19.448 11.228 15.908) 27.520 1.356 ( 26.546 15.327 30.932) 43.547 2.077 ( -3.456 -1.995 4.590) 6.082 2.106 ( -0.951 -0.549 4.226) 4.366 2.163 ( -4.997 -2.885 -5.580) 8.027 2.202 ( -1.389 -0.802 -6.627) 6.818 2.282 ( -0.253 -0.146 -4.503) 4.513 2.316 ( 0.658 0.380 -2.530) 2.642 2.496 ( -7.003 -4.043 1.340) 8.197 2.596 ( -5.403 -3.119 0.086) 6.240 2.608 ( -5.511 -3.182 1.483) 6.534 2.796 ( 0.252 0.146 2.442) 2.459 2.824 ( -5.153 -2.975 -2.741) 6.551 2.896 ( -7.767 -4.484 -3.639) 9.678 3.055 ( 5.980 3.453 3.400) 7.697 3.080 ( 4.236 2.446 1.095) 5.012 3.155 ( -1.782 -1.029 -3.055) 3.683 3.219 ( 4.862 2.807 0.034) 5.614 3.414 ( 0.029 0.017 -1.719) 1.719 3.519 ( 7.085 4.091 -1.366) 8.294 3.743 ( 0.207 0.120 1.713) 1.730 3.748 ( 1.260 0.727 -2.048) 2.512 3.812 ( 3.203 1.849 -6.056) 7.096 3.854 ( -1.715 -0.990 -0.042) 1.981 3.892 ( 0.635 0.366 -2.384) 2.494 3.934 ( 0.880 0.508 -4.110) 4.234 4.052 ( -2.435 -1.406 -1.025) 2.992 4.209 ( -2.113 -1.220 -2.283) 3.342 4.209 ( 0.715 0.413 -4.028) 4.112 4.310 ( 7.257 4.190 -5.968) 10.288 4.332 ( 0.361 0.208 -4.009) 4.031 4.449 ( 8.024 4.633 -6.103) 11.095 4.599 ( -0.869 -0.502 2.021) 2.257 4.603 ( -0.872 -0.504 0.600) 1.172 4.619 ( -0.883 -0.510 2.267) 2.486 4.659 ( 2.481 1.432 1.137) 3.082 4.745 ( 6.432 3.714 1.039) 7.500 4.876 ( 10.793 6.231 0.035) 12.462 4.926 ( -0.999 -0.577 8.016) 8.099 5.135 ( -3.235 -1.868 -17.957) 18.341 5.198 ( -2.027 -1.170 1.689) 2.886 5.587 ( -1.851 -1.069 1.863) 2.835 5.618 ( 0.402 0.232 2.411) 2.455 5.710 ( 1.256 0.725 1.819) 2.327 5.737 ( 3.511 2.027 3.305) 5.230 6.088 ( -10.992 -6.346 16.236) 20.608 6.138 ( -2.883 -1.664 8.276) 8.920 6.159 ( -9.185 -5.303 3.555) 11.186 6.316 ( -9.679 -5.588 7.140) 13.262 6.450 ( -2.862 -1.652 0.889) 3.422 6.468 ( 0.450 0.260 1.221) 1.327 6.715 ( -8.569 -4.948 -0.047) 9.895 6.829 ( -1.530 -0.883 -0.622) 1.873 6.968 ( 3.828 2.210 0.769) 4.486 7.064 ( 3.646 2.105 -10.362) 11.184 7.348 ( 1.735 1.001 -5.086) 5.467 7.390 ( 4.489 2.592 -3.477) 6.242 7.895 ( -0.624 -0.360 6.152) 6.194 7.984 ( -11.199 -6.466 12.350) 17.881 8.683 ( 0.381 0.220 2.009) 2.056 8.699 ( 1.685 0.973 1.605) 2.522 8.992 ( -1.864 -1.076 -1.780) 2.793 9.048 ( 2.225 1.284 0.358) 2.593 9.130 ( 3.076 1.776 -2.787) 4.514 9.371 ( 8.248 4.762 -14.674) 17.494 ======================= Grid point 45 (10/28) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 15.960 9.214 9.546) 20.755 1.296 ( 18.533 10.700 11.671) 24.376 1.927 ( 11.344 6.550 7.092) 14.896 1.939 ( -8.265 -4.772 3.434) 10.143 2.047 ( -3.497 -2.019 -1.917) 4.470 2.106 ( 3.957 2.284 6.292) 7.776 2.167 ( -1.027 -0.593 -5.942) 6.059 2.239 ( -4.123 -2.381 -3.581) 5.958 2.297 ( 0.977 0.564 1.179) 1.632 2.358 ( -2.344 -1.353 0.078) 2.708 2.480 ( -3.808 -2.198 0.795) 4.468 2.537 ( -1.021 -0.589 -1.308) 1.760 2.699 ( -4.336 -2.504 -4.143) 6.499 2.751 ( -3.628 -2.095 -2.286) 4.773 2.804 ( 0.327 0.189 1.698) 1.739 3.062 ( -3.210 -1.853 -5.064) 6.276 3.196 ( 4.983 2.877 1.027) 5.845 3.255 ( 7.369 4.255 2.345) 8.826 3.313 ( 2.274 1.313 -0.028) 2.626 3.407 ( -1.397 -0.807 4.549) 4.827 3.626 ( 0.313 0.181 -0.363) 0.513 3.676 ( -1.323 -0.764 -0.226) 1.544 3.787 ( -3.810 -2.200 -0.589) 4.438 3.788 ( 2.135 1.233 -2.974) 3.863 3.884 ( 1.573 0.908 -5.751) 6.031 3.935 ( 5.072 2.928 2.315) 6.297 3.994 ( -1.474 -0.851 0.857) 1.905 4.082 ( 4.862 2.807 -0.275) 5.621 4.153 ( -2.494 -1.440 -1.584) 3.287 4.182 ( -1.938 -1.119 -0.191) 2.246 4.331 ( -0.193 -0.112 -5.451) 5.456 4.426 ( 2.880 1.663 -5.976) 6.839 4.537 ( -0.606 -0.350 -3.811) 3.875 4.575 ( -1.032 -0.596 1.034) 1.578 4.597 ( -0.711 -0.410 2.367) 2.506 4.634 ( 3.711 2.143 -2.706) 5.069 4.741 ( 3.248 1.875 -3.533) 5.153 4.913 ( -2.585 -1.492 1.055) 3.165 4.939 ( 8.982 5.186 2.251) 10.613 4.964 ( -5.322 -3.073 -3.775) 7.212 5.199 ( 14.028 8.099 -0.005) 16.198 5.243 ( 3.588 2.071 -3.587) 5.480 5.538 ( -1.420 -0.820 2.458) 2.954 5.628 ( 0.381 0.220 5.389) 5.407 5.732 ( 0.201 0.116 0.607) 0.650 5.829 ( 3.307 1.910 5.656) 6.825 5.925 ( -1.978 -1.142 10.384) 10.632 5.950 ( -6.954 -4.015 2.478) 8.403 6.059 ( -3.868 -2.233 7.327) 8.581 6.122 ( -6.811 -3.932 3.547) 8.627 6.265 ( -14.909 -8.607 -1.095) 17.250 6.307 ( -7.773 -4.488 0.351) 8.982 6.658 ( 2.354 1.359 1.268) 3.000 6.788 ( -1.992 -1.150 -0.419) 2.338 7.049 ( 2.584 1.492 1.623) 3.396 7.128 ( 2.970 1.715 -5.287) 6.302 7.345 ( -2.038 -1.177 -5.402) 5.893 7.482 ( 2.793 1.613 -3.191) 4.537 7.843 ( -1.844 -1.065 6.608) 6.942 7.876 ( -1.281 -0.740 4.945) 5.162 8.694 ( 0.502 0.290 2.345) 2.416 8.755 ( 2.926 1.689 1.015) 3.528 8.930 ( -3.152 -1.820 -1.006) 3.776 9.106 ( 2.156 1.245 -0.319) 2.510 9.208 ( 3.364 1.942 -2.531) 4.637 9.443 ( -0.359 -0.207 -9.719) 9.727 ======================= Grid point 46 (11/28) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( -0.000 -0.000 7.805) 7.805 1.589 ( -0.000 -0.000 13.337) 13.337 1.781 ( 0.000 0.000 1.731) 1.731 1.912 ( 0.000 0.000 1.255) 1.255 2.007 ( 0.000 0.000 0.557) 0.557 2.101 ( 0.000 0.000 -1.210) 1.210 2.168 ( 0.000 0.000 -1.742) 1.742 2.210 ( 0.000 0.000 -4.027) 4.027 2.347 ( 0.000 0.000 -2.595) 2.595 2.413 ( 0.000 0.000 -2.823) 2.823 2.430 ( 0.000 0.000 1.734) 1.734 2.526 ( -0.000 -0.000 -4.443) 4.443 2.666 ( 0.000 0.000 -4.656) 4.656 2.707 ( 0.000 0.000 -0.299) 0.299 2.808 ( 0.000 0.000 1.382) 1.382 3.021 ( 0.000 0.000 2.205) 2.205 3.280 ( -0.000 -0.000 1.896) 1.896 3.310 ( 0.000 0.000 6.387) 6.387 3.321 ( 0.000 0.000 -0.766) 0.766 3.425 ( 0.000 0.000 3.109) 3.109 3.590 ( 0.000 0.000 2.060) 2.060 3.708 ( -0.000 -0.000 -4.986) 4.986 3.710 ( 0.000 0.000 1.351) 1.351 3.848 ( -0.000 -0.000 -3.075) 3.075 3.854 ( 0.000 0.000 -2.829) 2.829 3.999 ( 0.000 0.000 -3.141) 3.141 4.038 ( 0.000 0.000 3.755) 3.755 4.085 ( 0.000 0.000 1.495) 1.495 4.112 ( 0.000 0.000 0.511) 0.511 4.157 ( 0.000 0.000 4.214) 4.214 4.328 ( 0.000 0.000 -6.109) 6.109 4.499 ( 0.000 0.000 -6.573) 6.573 4.517 ( 0.000 0.000 -7.727) 7.727 4.561 ( 0.000 0.000 0.676) 0.676 4.588 ( 0.000 0.000 2.341) 2.341 4.717 ( 0.000 0.000 0.289) 0.289 4.752 ( 0.000 0.000 -8.494) 8.494 4.777 ( 0.000 0.000 -4.565) 4.565 4.977 ( 0.000 0.000 3.811) 3.811 5.085 ( 0.000 0.000 3.201) 3.201 5.300 ( 0.000 0.000 -2.032) 2.032 5.346 ( 0.000 0.000 2.618) 2.618 5.634 ( 0.000 0.000 7.755) 7.755 5.655 ( 0.000 0.000 0.959) 0.959 5.657 ( -0.000 -0.000 -1.808) 1.808 5.863 ( 0.000 0.000 3.360) 3.360 5.908 ( 0.000 0.000 1.073) 1.073 5.959 ( 0.000 0.000 2.535) 2.535 5.970 ( 0.000 0.000 0.508) 0.508 5.989 ( 0.000 0.000 6.643) 6.643 6.011 ( 0.000 0.000 7.356) 7.356 6.190 ( 0.000 0.000 0.802) 0.802 6.717 ( 0.000 0.000 0.148) 0.148 6.739 ( 0.000 0.000 0.344) 0.344 7.081 ( 0.000 0.000 1.892) 1.892 7.184 ( 0.000 0.000 -3.288) 3.288 7.297 ( 0.000 0.000 -5.359) 5.359 7.516 ( 0.000 0.000 -3.131) 3.131 7.835 ( 0.000 0.000 4.001) 4.001 7.852 ( 0.000 0.000 4.639) 4.639 8.701 ( 0.000 0.000 2.475) 2.475 8.816 ( 0.000 0.000 0.304) 0.304 8.866 ( 0.000 0.000 -0.194) 0.194 9.134 ( 0.000 0.000 -0.662) 0.662 9.260 ( 0.000 0.000 -2.772) 2.772 9.424 ( 0.000 0.000 -7.454) 7.454 ======================= Grid point 51 (12/28) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 11.260 19.503 10.226) 24.733 1.165 ( 11.118 19.257 11.314) 24.949 1.804 ( 12.783 22.142 15.025) 29.655 2.013 ( -2.172 -3.763 4.970) 6.601 2.065 ( -2.165 -3.749 4.816) 6.476 2.089 ( -2.442 -4.229 -3.685) 6.118 2.168 ( -0.519 -0.899 -5.285) 5.386 2.237 ( -2.056 -3.561 -2.463) 4.793 2.325 ( -1.404 -2.431 -2.671) 3.875 2.409 ( -0.974 -1.687 2.174) 2.918 2.473 ( -3.282 -5.684 -1.893) 6.831 2.536 ( -1.854 -3.211 0.406) 3.730 2.732 ( -3.173 -5.496 -2.162) 6.704 2.774 ( -2.824 -4.891 -3.842) 6.831 2.806 ( 0.009 0.015 1.032) 1.033 3.102 ( -2.198 -3.808 -5.031) 6.681 3.139 ( 2.226 3.856 3.017) 5.378 3.206 ( 3.937 6.819 0.435) 7.886 3.281 ( 2.552 4.420 0.338) 5.115 3.454 ( 1.603 2.777 3.186) 4.520 3.563 ( 0.612 1.059 -4.561) 4.722 3.702 ( -2.994 -5.185 3.351) 6.862 3.751 ( -0.712 -1.233 0.778) 1.622 3.842 ( 0.026 0.046 -3.230) 3.231 3.871 ( 2.216 3.839 0.064) 4.433 3.950 ( 2.356 4.080 -3.002) 5.587 3.995 ( 2.996 5.189 -3.401) 6.889 4.029 ( 0.041 0.072 0.254) 0.267 4.169 ( -0.454 -0.786 -2.968) 3.103 4.181 ( -1.402 -2.428 -0.932) 2.955 4.393 ( 1.427 2.472 -5.268) 5.991 4.410 ( 1.653 2.864 -3.955) 5.155 4.510 ( 0.313 0.543 -4.630) 4.672 4.567 ( 0.199 0.345 -1.724) 1.770 4.603 ( -0.386 -0.668 -0.278) 0.820 4.660 ( 1.466 2.539 -0.476) 2.971 4.680 ( 1.889 3.272 1.619) 4.111 4.888 ( 4.778 8.275 1.367) 9.653 4.893 ( -0.740 -1.282 6.456) 6.624 5.007 ( -5.398 -9.349 -9.794) 14.576 5.115 ( 8.568 14.841 0.246) 17.138 5.219 ( 1.811 3.137 -3.725) 5.196 5.576 ( -0.366 -0.634 3.012) 3.099 5.588 ( -1.136 -1.967 3.134) 3.871 5.768 ( 1.712 2.965 1.175) 3.619 5.782 ( 1.654 2.864 4.997) 5.992 5.953 ( -5.749 -9.957 3.333) 11.971 5.960 ( -2.541 -4.401 15.684) 16.487 6.097 ( -1.876 -3.249 6.654) 7.639 6.169 ( -5.740 -9.942 1.448) 11.571 6.376 ( -4.252 -7.364 1.114) 8.576 6.405 ( -2.239 -3.877 -0.187) 4.481 6.639 ( -3.970 -6.877 0.175) 7.942 6.712 ( -1.617 -2.801 -0.073) 3.235 7.030 ( 1.869 3.237 1.425) 4.001 7.150 ( 2.353 4.076 -6.860) 8.319 7.374 ( 0.799 1.384 -3.955) 4.266 7.443 ( 0.843 1.461 -4.046) 4.383 7.864 ( -2.019 -3.497 8.087) 9.039 7.882 ( -0.530 -0.919 5.150) 5.259 8.691 ( 0.391 0.678 2.250) 2.382 8.737 ( 1.480 2.563 1.223) 3.202 8.950 ( -1.590 -2.754 -1.226) 3.408 9.098 ( 1.757 3.043 -0.146) 3.516 9.182 ( 1.651 2.859 -2.480) 4.129 9.440 ( 0.442 0.766 -11.015) 11.050 ======================= Grid point 52 (13/28) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 5.375 17.054 6.204) 18.926 1.551 ( 11.508 12.808 9.700) 19.763 1.869 ( -10.075 -2.368 2.891) 10.746 1.946 ( -3.441 -2.244 2.820) 4.983 2.022 ( -1.569 -0.811 1.047) 2.053 2.080 ( 0.010 -2.474 0.233) 2.485 2.145 ( 2.949 -3.396 -0.898) 4.586 2.173 ( 0.076 -5.552 0.921) 5.629 2.313 ( 2.780 1.126 -3.709) 4.770 2.380 ( -1.879 -1.259 -2.235) 3.179 2.464 ( 1.624 4.552 -1.302) 5.005 2.508 ( 1.253 -1.843 -3.854) 4.452 2.643 ( -0.108 -2.337 -2.018) 3.090 2.690 ( -1.453 -3.448 -1.544) 4.048 2.817 ( -0.071 0.999 -1.688) 1.963 3.011 ( -2.296 -2.945 0.201) 3.739 3.158 ( 3.158 -7.281 3.560) 8.698 3.360 ( 1.593 8.349 3.143) 9.062 3.399 ( 2.823 6.508 -0.785) 7.137 3.468 ( -3.830 3.992 5.022) 7.471 3.596 ( 3.186 -2.889 -2.608) 5.030 3.612 ( -1.290 -1.988 0.924) 2.543 3.703 ( -0.998 -3.479 -0.777) 3.701 3.870 ( 1.809 2.503 0.708) 3.168 3.928 ( -2.739 1.270 0.120) 3.021 3.971 ( 2.697 1.223 0.785) 3.064 4.044 ( 0.371 0.916 0.248) 1.019 4.076 ( -0.027 -2.893 -0.120) 2.895 4.153 ( -1.857 5.769 -1.556) 6.257 4.185 ( -1.714 3.428 -1.285) 4.042 4.413 ( -2.096 3.479 -5.420) 6.773 4.444 ( 1.804 1.291 -5.406) 5.844 4.488 ( 0.808 -1.732 -3.492) 3.981 4.575 ( 0.046 -2.463 -2.577) 3.565 4.603 ( 1.655 -0.127 -2.247) 2.794 4.708 ( -0.446 4.596 0.420) 4.636 4.753 ( 0.205 -1.787 -3.280) 3.741 4.793 ( -5.186 -4.565 -3.845) 7.907 4.907 ( 4.610 -3.275 4.223) 7.058 5.054 ( 4.313 3.915 1.640) 6.051 5.297 ( 1.894 2.954 -1.686) 3.893 5.392 ( 1.620 8.788 0.938) 8.985 5.554 ( 5.109 1.052 1.556) 5.443 5.592 ( 1.862 -1.173 4.918) 5.388 5.736 ( -4.925 -3.638 0.434) 6.138 5.812 ( 0.205 -3.809 2.414) 4.514 5.870 ( 1.391 0.524 3.751) 4.035 5.951 ( 1.436 0.630 6.516) 6.702 5.975 ( -1.583 -2.851 3.969) 5.137 6.019 ( -2.695 -3.165 6.685) 7.872 6.166 ( -12.800 -0.940 1.295) 12.900 6.278 ( -6.018 -0.213 -0.695) 6.062 6.587 ( 6.090 -7.847 0.638) 9.954 6.662 ( 1.252 -7.312 -0.441) 7.432 7.080 ( 0.817 1.262 1.767) 2.320 7.240 ( 1.115 7.001 -3.803) 8.045 7.353 ( -4.529 1.506 -4.353) 6.460 7.471 ( 2.885 -2.718 -3.139) 5.056 7.835 ( -0.001 0.233 4.463) 4.469 7.860 ( -0.846 -0.687 4.237) 4.375 8.705 ( 0.127 0.666 2.368) 2.463 8.799 ( 2.237 2.249 0.586) 3.226 8.885 ( -2.342 -2.246 -0.416) 3.272 9.151 ( 0.158 2.907 -0.811) 3.022 9.236 ( 2.129 0.289 -2.452) 3.260 9.423 ( -0.764 -1.516 -7.653) 7.839 ======================= Grid point 58 (14/28) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 37 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( -3.154 -5.463 4.680) 7.854 1.728 ( 3.154 5.463 4.680) 7.854 1.766 ( -0.000 -0.000 4.632) 4.632 1.986 ( -0.352 -0.609 4.766) 4.817 1.986 ( 0.352 0.609 4.766) 4.817 2.011 ( -0.000 -0.000 -0.499) 0.499 2.084 ( -0.102 -0.177 -0.341) 0.398 2.084 ( 0.102 0.177 -0.341) 0.398 2.343 ( -0.840 -1.454 -1.468) 2.230 2.343 ( 0.840 1.454 -1.468) 2.230 2.465 ( -0.000 -0.000 -8.019) 8.019 2.568 ( -0.000 -0.000 -10.643) 10.643 2.622 ( -0.722 -1.251 -0.320) 1.480 2.622 ( 0.722 1.251 -0.320) 1.480 2.834 ( -0.000 -0.000 -3.592) 3.592 3.014 ( -2.176 -3.768 4.732) 6.429 3.014 ( 2.176 3.768 4.732) 6.429 3.490 ( -0.859 -1.488 -3.543) 3.937 3.490 ( 0.859 1.488 -3.543) 3.937 3.506 ( 0.000 0.000 17.002) 17.002 3.537 ( -0.000 -0.000 -4.166) 4.166 3.639 ( -1.594 -2.761 -0.257) 3.199 3.639 ( 1.594 2.761 -0.257) 3.199 3.874 ( -0.000 -0.000 5.264) 5.264 3.967 ( -1.523 -2.638 0.895) 3.175 3.967 ( 1.523 2.638 0.895) 3.175 4.028 ( -0.498 -0.863 0.430) 1.086 4.028 ( 0.498 0.863 0.430) 1.086 4.259 ( -0.000 -0.000 -2.638) 2.638 4.306 ( -0.000 -0.000 -4.533) 4.533 4.443 ( -2.282 -3.953 -6.359) 7.827 4.443 ( 2.282 3.953 -6.359) 7.827 4.451 ( -0.000 -0.000 -1.473) 1.473 4.526 ( -0.000 -0.000 -1.539) 1.539 4.614 ( -2.058 -3.564 -5.575) 6.930 4.614 ( 2.058 3.564 -5.575) 6.930 4.824 ( -1.453 -2.516 1.452) 3.248 4.824 ( -1.167 -2.021 2.826) 3.664 4.824 ( 2.619 4.536 2.388) 5.757 5.080 ( -0.000 -0.000 0.866) 0.866 5.337 ( -0.000 -0.000 0.238) 0.238 5.520 ( -1.397 -2.420 2.252) 3.589 5.520 ( 1.397 2.420 2.252) 3.589 5.652 ( -0.000 -0.000 -1.616) 1.616 5.673 ( -1.015 -1.757 1.446) 2.492 5.673 ( 1.015 1.757 1.446) 2.492 5.923 ( -0.000 -0.000 2.308) 2.308 5.941 ( -0.791 -1.369 8.904) 9.043 5.941 ( 0.791 1.369 8.904) 9.043 6.058 ( -0.000 -0.000 2.551) 2.551 6.200 ( -3.013 -5.219 0.305) 6.034 6.200 ( 3.013 5.219 0.305) 6.034 6.529 ( -2.057 -3.563 -0.343) 4.129 6.529 ( 2.057 3.563 -0.343) 4.129 7.094 ( -0.000 -0.000 1.782) 1.782 7.372 ( -0.943 -1.633 -4.207) 4.611 7.372 ( 0.943 1.633 -4.207) 4.611 7.385 ( -0.000 -0.000 -1.802) 1.802 7.847 ( -0.338 -0.585 3.764) 3.824 7.847 ( 0.338 0.585 3.764) 3.824 8.714 ( -0.000 -0.000 2.285) 2.285 8.842 ( -0.997 -1.727 0.148) 2.000 8.842 ( 0.997 1.727 0.148) 2.000 9.212 ( -1.239 -2.146 -1.675) 2.991 9.212 ( 1.239 2.146 -1.675) 2.991 9.403 ( -0.000 -0.000 -6.905) 6.905 ======================= Grid point 86 (15/28) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 0.000 -0.000 22.362) 22.362 0.987 ( 0.000 0.000 22.362) 22.362 1.908 ( 0.000 0.000 45.524) 45.524 1.972 ( -0.000 0.000 -12.887) 12.887 1.972 ( 0.000 0.000 -12.887) 12.887 2.214 ( 0.000 0.000 -2.262) 2.262 2.214 ( 0.000 0.000 -2.262) 2.262 2.277 ( 0.000 -0.000 4.260) 4.260 2.277 ( 0.000 0.000 4.260) 4.260 2.613 ( 0.000 0.000 1.080) 1.080 2.670 ( -0.000 0.000 -0.558) 0.558 2.720 ( 0.000 -0.000 -1.861) 1.861 2.845 ( 0.000 0.000 3.080) 3.080 2.845 ( -0.000 -0.000 3.080) 3.080 2.935 ( 0.000 -0.000 -8.624) 8.624 3.092 ( 0.000 -0.000 4.985) 4.985 3.092 ( 0.000 0.000 4.985) 4.985 3.124 ( 0.000 -0.000 -1.827) 1.827 3.124 ( -0.000 0.000 -1.827) 1.827 3.370 ( 0.000 -0.000 0.334) 0.334 3.380 ( 0.000 -0.000 -2.116) 2.116 3.575 ( -0.000 0.000 -10.546) 10.546 3.575 ( 0.000 0.000 -10.546) 10.546 3.743 ( 0.000 0.000 0.680) 0.680 3.743 ( 0.000 0.000 0.680) 0.680 3.858 ( 0.000 -0.000 -6.511) 6.511 3.994 ( 0.000 0.000 -6.093) 6.093 3.994 ( -0.000 -0.000 -6.093) 6.093 4.011 ( -0.000 0.000 1.328) 1.328 4.202 ( 0.000 0.000 -0.757) 0.757 4.202 ( -0.000 -0.000 -0.757) 0.757 4.281 ( 0.000 0.000 -1.539) 1.539 4.281 ( 0.000 -0.000 -1.539) 1.539 4.666 ( 0.000 0.000 2.261) 2.261 4.666 ( 0.000 -0.000 2.261) 2.261 4.668 ( 0.000 0.000 -27.930) 27.930 4.672 ( -0.000 0.000 2.008) 2.008 4.672 ( 0.000 -0.000 2.008) 2.008 4.677 ( 0.000 0.000 1.028) 1.028 4.735 ( 0.000 0.000 -0.624) 0.624 5.126 ( 0.000 0.000 9.095) 9.095 5.303 ( 0.000 0.000 2.856) 2.856 5.642 ( 0.000 -0.000 1.918) 1.918 5.642 ( 0.000 0.000 1.918) 1.918 5.729 ( 0.000 0.000 0.900) 0.900 5.729 ( 0.000 0.000 0.900) 0.900 6.306 ( 0.000 -0.000 7.368) 7.368 6.436 ( -0.000 -0.000 6.702) 6.702 6.436 ( -0.000 -0.000 6.702) 6.702 6.460 ( 0.000 -0.000 3.295) 3.295 6.460 ( 0.000 0.000 3.295) 3.295 6.632 ( 0.000 -0.000 -1.733) 1.733 6.856 ( 0.000 -0.000 0.529) 0.529 6.863 ( 0.000 0.000 -0.174) 0.174 6.863 ( 0.000 -0.000 -0.174) 0.174 6.885 ( 0.000 -0.000 -0.267) 0.267 7.209 ( 0.000 -0.000 -6.972) 6.972 7.209 ( -0.000 -0.000 -6.972) 6.972 8.055 ( 0.000 -0.000 8.033) 8.033 8.301 ( 0.000 0.000 -0.763) 0.763 8.728 ( 0.000 0.000 3.179) 3.179 8.728 ( 0.000 0.000 3.179) 3.179 8.958 ( 0.000 0.000 -3.562) 3.562 8.958 ( 0.000 -0.000 -3.562) 3.562 9.038 ( 0.000 -0.000 1.137) 1.137 9.122 ( 0.000 -0.000 -1.894) 1.894 ======================= Grid point 87 (16/28) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 9.274 5.354 18.671) 21.524 1.143 ( 11.885 6.862 15.970) 21.057 1.968 ( 0.014 0.008 -10.737) 10.737 1.970 ( -0.291 -0.168 -11.222) 11.227 2.047 ( 8.373 4.834 31.130) 32.596 2.162 ( -4.344 -2.508 0.012) 5.016 2.233 ( 0.415 0.239 4.462) 4.488 2.245 ( -2.593 -1.497 1.634) 3.411 2.289 ( 2.374 1.371 1.933) 3.354 2.526 ( -6.525 -3.767 1.358) 7.656 2.597 ( -4.488 -2.591 -0.134) 5.184 2.639 ( -5.206 -3.006 2.132) 6.379 2.783 ( -7.365 -4.252 -2.334) 8.819 2.814 ( -5.317 -3.070 -2.877) 6.780 2.844 ( 0.021 0.012 3.465) 3.465 3.093 ( -3.808 -2.198 -2.236) 4.932 3.119 ( 5.146 2.971 2.989) 6.651 3.122 ( 3.258 1.881 2.300) 4.410 3.211 ( 4.902 2.830 -0.407) 5.675 3.381 ( 2.406 1.389 -1.285) 3.061 3.479 ( 5.012 2.894 -2.408) 6.268 3.600 ( 1.943 1.122 -10.102) 10.348 3.686 ( 5.584 3.224 -8.956) 11.035 3.770 ( 1.882 1.087 0.001) 2.173 3.794 ( 2.190 1.264 0.545) 2.586 3.845 ( 1.589 0.917 -4.741) 5.083 3.926 ( -2.500 -1.443 0.845) 3.008 4.009 ( 1.153 0.666 -4.045) 4.258 4.137 ( 6.697 3.867 -3.156) 8.353 4.162 ( -2.954 -1.706 -1.104) 3.586 4.231 ( 2.977 1.719 -1.513) 3.756 4.268 ( -1.147 -0.662 -2.471) 2.804 4.374 ( 5.870 3.389 -3.098) 7.453 4.598 ( -3.127 -1.805 -10.499) 11.102 4.636 ( -1.543 -0.891 1.637) 2.420 4.658 ( -1.092 -0.630 1.394) 1.880 4.667 ( -0.023 -0.013 -2.242) 2.242 4.732 ( 1.766 1.020 -10.186) 10.388 4.776 ( 7.440 4.296 2.044) 8.831 4.873 ( 10.554 6.093 -0.420) 12.194 5.097 ( -1.870 -1.079 8.548) 8.817 5.254 ( -3.214 -1.856 2.913) 4.718 5.630 ( -0.969 -0.560 2.420) 2.667 5.670 ( 2.006 1.158 2.731) 3.581 5.735 ( 0.335 0.193 0.359) 0.528 5.783 ( 3.931 2.269 0.873) 4.622 6.256 ( -7.093 -4.095 6.495) 10.453 6.258 ( -9.925 -5.730 6.157) 13.010 6.300 ( -3.154 -1.821 7.102) 7.981 6.450 ( -7.594 -4.384 1.442) 8.886 6.487 ( -3.866 -2.232 0.183) 4.468 6.498 ( -5.820 -3.360 5.048) 8.405 6.722 ( -5.838 -3.370 1.008) 6.816 6.813 ( -1.803 -1.041 -0.973) 2.298 6.935 ( 4.394 2.537 -2.634) 5.717 6.996 ( 5.133 2.963 2.194) 6.320 7.234 ( 1.208 0.698 -6.673) 6.818 7.297 ( 5.096 2.942 -5.870) 8.311 8.031 ( -1.880 -1.085 6.951) 7.282 8.139 ( -9.419 -5.438 4.472) 11.759 8.739 ( 0.849 0.490 3.663) 3.792 8.743 ( 1.211 0.699 2.805) 3.134 8.943 ( -1.229 -0.709 -3.074) 3.386 9.044 ( 3.894 2.248 -4.963) 6.697 9.061 ( 2.215 1.279 0.124) 2.561 9.182 ( 4.069 2.349 -5.598) 7.308 ======================= Grid point 88 (17/28) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 12.038 6.950 12.656) 18.799 1.488 ( 15.876 9.166 6.916) 19.593 1.937 ( -4.271 -2.466 -4.965) 6.998 1.978 ( 0.464 0.268 -9.943) 9.958 2.033 ( -4.180 -2.413 0.813) 4.895 2.103 ( -3.065 -1.770 6.595) 7.485 2.169 ( -3.420 -1.975 -2.185) 4.514 2.244 ( -3.116 -1.799 4.891) 6.072 2.345 ( 2.369 1.368 2.026) 3.405 2.368 ( -5.284 -3.051 0.710) 6.143 2.512 ( -2.450 -1.414 1.235) 3.087 2.537 ( -4.078 -2.355 3.208) 5.698 2.623 ( -3.294 -1.902 -1.977) 4.286 2.747 ( -1.167 -0.674 2.444) 2.792 2.845 ( 0.027 0.016 3.477) 3.477 3.040 ( 2.238 1.292 4.016) 4.776 3.219 ( 4.158 2.401 -0.149) 4.804 3.283 ( 6.185 3.571 0.309) 7.148 3.311 ( 2.879 1.662 0.734) 3.404 3.451 ( 3.514 2.029 -0.649) 4.109 3.566 ( 2.135 1.232 -2.223) 3.319 3.660 ( 2.895 1.671 -9.122) 9.715 3.697 ( -3.187 -1.840 -0.503) 3.714 3.768 ( -1.392 -0.804 0.220) 1.623 3.811 ( 1.115 0.644 -0.960) 1.606 3.970 ( 5.874 3.392 -3.629) 7.693 4.022 ( -1.289 -0.744 1.167) 1.891 4.042 ( 9.993 5.769 -0.342) 11.544 4.102 ( -0.480 -0.277 -3.247) 3.294 4.197 ( -0.719 -0.415 2.018) 2.182 4.229 ( -1.992 -1.150 -4.265) 4.846 4.336 ( 2.926 1.689 -3.665) 4.985 4.466 ( -1.473 -0.850 -4.193) 4.525 4.543 ( 0.491 0.284 -9.173) 9.190 4.598 ( -1.476 -0.852 1.186) 2.077 4.631 ( -0.948 -0.548 0.960) 1.456 4.671 ( 0.619 0.357 -4.921) 4.972 4.720 ( -2.585 -1.492 -6.166) 6.850 5.000 ( 10.355 5.978 3.785) 12.542 5.068 ( -0.239 -0.138 6.708) 6.713 5.188 ( 14.334 8.276 -1.249) 16.598 5.221 ( 1.446 0.835 0.637) 1.787 5.597 ( -1.714 -0.989 3.232) 3.790 5.721 ( 1.978 1.142 4.007) 4.612 5.734 ( -0.891 -0.514 -0.651) 1.217 5.876 ( 2.531 1.461 0.016) 2.922 6.021 ( -8.474 -4.892 4.499) 10.769 6.073 ( -6.041 -3.488 4.813) 8.475 6.230 ( -5.558 -3.209 5.790) 8.644 6.235 ( -14.202 -8.200 -2.024) 16.524 6.249 ( -4.159 -2.401 6.940) 8.440 6.342 ( -7.169 -4.139 5.235) 9.795 6.690 ( 1.311 0.757 1.869) 2.405 6.776 ( -1.468 -0.848 -0.831) 1.888 7.045 ( 4.536 2.619 -2.343) 5.738 7.098 ( 3.114 1.798 3.369) 4.927 7.233 ( -1.480 -0.854 -5.821) 6.066 7.397 ( 2.981 1.721 -5.249) 6.277 7.963 ( -4.000 -2.309 5.243) 6.987 7.981 ( -2.732 -1.577 4.961) 5.879 8.761 ( 0.847 0.489 4.441) 4.547 8.783 ( 2.049 1.183 1.743) 2.939 8.902 ( -2.093 -1.209 -1.768) 2.994 9.096 ( 1.513 0.873 -1.107) 2.068 9.144 ( 3.484 2.011 -3.749) 5.499 9.250 ( 1.129 0.652 -8.565) 8.664 ======================= Grid point 89 (18/28) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( -0.000 -0.000 10.769) 10.769 1.799 ( 0.000 0.000 -0.016) 0.016 1.841 ( 0.000 0.000 -6.943) 6.943 1.848 ( -0.000 -0.000 8.468) 8.468 2.006 ( 0.000 0.000 -1.139) 1.139 2.095 ( 0.000 0.000 0.668) 0.668 2.115 ( -0.000 -0.000 -3.206) 3.206 2.123 ( 0.000 0.000 -2.559) 2.559 2.305 ( 0.000 0.000 -0.629) 0.629 2.418 ( 0.000 0.000 -5.695) 5.695 2.441 ( -0.000 -0.000 4.118) 4.118 2.482 ( 0.000 0.000 1.826) 1.826 2.599 ( 0.000 0.000 -1.078) 1.078 2.722 ( 0.000 0.000 1.951) 1.951 2.845 ( 0.000 0.000 3.383) 3.383 3.118 ( 0.000 0.000 8.231) 8.231 3.282 ( 0.000 0.000 -3.790) 3.790 3.339 ( 0.000 0.000 3.988) 3.988 3.350 ( 0.000 0.000 -1.150) 1.150 3.547 ( 0.000 0.000 -6.520) 6.520 3.551 ( -0.000 -0.000 7.609) 7.609 3.656 ( 0.000 0.000 0.417) 0.417 3.710 ( 0.000 0.000 -9.380) 9.380 3.758 ( -0.000 -0.000 3.879) 3.879 3.816 ( 0.000 0.000 -0.238) 0.238 3.987 ( 0.000 0.000 1.076) 1.076 4.069 ( 0.000 0.000 -5.655) 5.655 4.118 ( 0.000 0.000 -0.062) 0.062 4.142 ( 0.000 0.000 6.201) 6.201 4.194 ( 0.000 0.000 -7.127) 7.127 4.233 ( 0.000 0.000 1.941) 1.941 4.368 ( -0.000 -0.000 -5.601) 5.601 4.370 ( 0.000 0.000 -6.218) 6.218 4.551 ( 0.000 0.000 -8.962) 8.962 4.578 ( 0.000 0.000 1.034) 1.034 4.619 ( 0.000 0.000 0.702) 0.702 4.675 ( 0.000 0.000 -3.797) 3.797 4.693 ( 0.000 0.000 -4.307) 4.307 5.073 ( 0.000 0.000 5.395) 5.395 5.169 ( 0.000 0.000 5.132) 5.132 5.265 ( 0.000 0.000 -1.473) 1.473 5.393 ( -0.000 -0.000 1.281) 1.281 5.620 ( 0.000 0.000 -1.318) 1.318 5.668 ( -0.000 -0.000 0.122) 0.122 5.753 ( 0.000 0.000 3.999) 3.999 5.865 ( 0.000 0.000 -1.304) 1.304 5.937 ( 0.000 0.000 1.675) 1.675 5.981 ( 0.000 0.000 0.420) 0.420 6.022 ( 0.000 0.000 3.652) 3.652 6.159 ( 0.000 0.000 4.139) 4.139 6.210 ( 0.000 0.000 10.959) 10.959 6.227 ( 0.000 0.000 6.084) 6.084 6.723 ( 0.000 0.000 0.417) 0.417 6.746 ( 0.000 0.000 0.186) 0.186 7.123 ( -0.000 -0.000 -2.542) 2.542 7.136 ( 0.000 0.000 3.660) 3.660 7.190 ( 0.000 0.000 -4.935) 4.935 7.433 ( 0.000 0.000 -5.103) 5.103 7.918 ( 0.000 0.000 4.152) 4.152 7.945 ( 0.000 0.000 4.177) 4.177 8.772 ( 0.000 0.000 4.742) 4.742 8.825 ( 0.000 0.000 0.543) 0.543 8.860 ( 0.000 0.000 -0.435) 0.435 9.115 ( 0.000 0.000 -1.373) 1.373 9.199 ( 0.000 0.000 -3.127) 3.127 9.250 ( 0.000 0.000 -9.181) 9.181 ======================= Grid point 94 (19/28) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 7.789 13.490 13.281) 20.471 1.369 ( 8.141 14.100 9.086) 18.645 1.952 ( -0.473 -0.819 -8.842) 8.892 1.980 ( -0.038 -0.066 -8.405) 8.405 2.115 ( -1.424 -2.466 3.978) 4.892 2.121 ( -1.845 -3.195 -0.746) 3.764 2.177 ( 1.168 2.024 10.991) 11.237 2.238 ( -0.694 -1.202 1.371) 1.951 2.318 ( -1.477 -2.558 5.380) 6.138 2.432 ( -5.059 -8.763 -1.263) 10.197 2.467 ( -0.272 -0.471 3.730) 3.770 2.573 ( -2.821 -4.886 4.006) 6.920 2.695 ( -3.028 -5.245 -1.705) 6.292 2.708 ( -1.866 -3.231 -1.678) 4.091 2.849 ( 0.088 0.152 4.300) 4.304 3.046 ( -0.233 -0.403 0.928) 1.038 3.200 ( 2.838 4.915 2.716) 6.292 3.244 ( 3.762 6.515 2.942) 8.078 3.265 ( 2.083 3.608 -2.321) 4.769 3.452 ( -0.579 -1.003 -6.224) 6.330 3.477 ( 2.893 5.011 -0.129) 5.788 3.696 ( 0.457 0.791 -4.871) 4.956 3.708 ( 0.023 0.040 -3.566) 3.567 3.806 ( 1.498 2.594 -1.623) 3.407 3.852 ( 1.730 2.997 -2.582) 4.318 3.903 ( 3.160 5.473 -1.592) 6.518 3.930 ( 2.735 4.738 -0.960) 5.554 4.041 ( 0.883 1.530 -0.261) 1.786 4.138 ( -0.591 -1.024 0.056) 1.184 4.154 ( -1.536 -2.661 -0.824) 3.181 4.278 ( 2.937 5.086 -5.399) 7.977 4.333 ( 1.675 2.901 -3.269) 4.681 4.433 ( 1.185 2.053 -3.631) 4.336 4.544 ( -2.030 -3.517 -10.601) 11.352 4.576 ( -2.359 -4.086 1.980) 5.116 4.668 ( 1.158 2.005 0.854) 2.468 4.704 ( 0.597 1.034 -0.794) 1.433 4.724 ( -0.041 -0.072 -9.597) 9.598 4.932 ( 5.078 8.796 2.781) 10.531 5.014 ( 0.593 1.027 4.390) 4.547 5.132 ( 6.062 10.500 2.098) 12.305 5.217 ( 0.052 0.091 1.706) 1.710 5.632 ( 0.043 0.075 2.715) 2.716 5.656 ( -0.738 -1.278 3.315) 3.628 5.782 ( 1.142 1.979 0.092) 2.286 5.836 ( 1.515 2.624 0.670) 3.103 6.037 ( -5.937 -10.283 5.042) 12.900 6.152 ( -5.185 -8.981 3.690) 11.007 6.253 ( -1.489 -2.579 8.333) 8.850 6.265 ( -5.222 -9.045 5.614) 11.857 6.396 ( -3.400 -5.889 -0.830) 6.850 6.417 ( -3.878 -6.717 3.523) 8.519 6.649 ( -3.082 -5.339 0.874) 6.226 6.710 ( -2.071 -3.588 -0.217) 4.148 7.050 ( 3.606 6.247 -2.430) 7.611 7.073 ( 2.178 3.772 2.969) 5.271 7.276 ( 1.036 1.794 -5.785) 6.145 7.352 ( 1.300 2.252 -5.168) 5.785 7.993 ( -1.399 -2.424 5.391) 6.074 8.000 ( -3.454 -5.982 5.494) 8.826 8.755 ( 0.590 1.022 4.241) 4.403 8.771 ( 1.074 1.859 2.100) 3.004 8.916 ( -1.045 -1.811 -2.153) 3.001 9.096 ( 1.314 2.276 0.067) 2.629 9.111 ( 1.876 3.249 -4.910) 6.179 9.239 ( 1.181 2.046 -8.241) 8.573 ======================= Grid point 95 (20/28) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 5.612 12.126 7.446) 15.296 1.686 ( 12.032 8.396 2.092) 14.820 1.889 ( -6.806 -0.704 -0.968) 6.910 1.939 ( -2.679 -2.817 -3.467) 5.209 2.058 ( -1.095 1.794 -1.513) 2.589 2.094 ( -4.701 0.605 2.112) 5.189 2.124 ( -2.583 -1.433 2.085) 3.616 2.196 ( -3.354 -1.570 -0.462) 3.732 2.276 ( 2.214 -3.166 0.007) 3.864 2.332 ( 4.193 -4.531 -1.521) 6.358 2.411 ( -4.167 -3.925 -1.251) 5.860 2.495 ( 0.196 -5.080 2.305) 5.582 2.600 ( -1.927 -0.140 -2.238) 2.957 2.687 ( 1.088 -3.901 1.125) 4.204 2.853 ( -0.204 0.923 5.200) 5.285 3.089 ( 2.557 2.200 7.989) 8.672 3.255 ( 2.389 -3.678 5.745) 7.228 3.327 ( -0.036 4.201 -3.591) 5.527 3.359 ( 0.805 3.123 -2.819) 4.284 3.467 ( 4.200 -3.112 -7.182) 8.883 3.576 ( 2.284 3.518 0.737) 4.259 3.647 ( -3.218 -0.146 0.157) 3.225 3.715 ( 0.269 0.984 4.631) 4.742 3.862 ( -1.766 9.470 -3.246) 10.165 3.911 ( -1.085 5.834 -0.754) 5.982 4.002 ( 1.132 0.577 1.031) 1.636 4.038 ( 1.284 0.720 -3.793) 4.068 4.061 ( 2.282 -2.321 1.307) 3.508 4.139 ( 2.837 2.134 -0.467) 3.580 4.164 ( 1.906 2.355 -0.897) 3.159 4.302 ( -1.622 1.095 -3.979) 4.435 4.362 ( -2.542 3.371 -2.887) 5.115 4.408 ( -4.268 -3.497 -5.389) 7.713 4.475 ( 1.640 -5.334 -7.194) 9.105 4.546 ( 3.799 -3.394 -2.778) 5.803 4.617 ( -3.034 -4.802 -5.012) 7.576 4.730 ( -0.166 5.686 0.091) 5.689 4.769 ( -3.027 7.079 -0.139) 7.701 5.004 ( 3.068 -5.175 5.148) 7.918 5.092 ( 5.931 1.246 2.032) 6.392 5.286 ( 2.194 5.513 0.804) 5.988 5.400 ( 5.543 10.064 -0.467) 11.499 5.593 ( -0.385 -0.284 2.395) 2.443 5.667 ( 2.839 -2.844 2.608) 4.790 5.732 ( -4.800 -3.775 -0.585) 6.134 5.810 ( -1.859 -8.272 -1.561) 8.621 5.946 ( 0.178 1.139 3.811) 3.982 6.028 ( -0.212 1.312 2.574) 2.897 6.130 ( -5.900 -0.149 4.748) 7.574 6.186 ( -3.101 -2.360 7.679) 8.612 6.229 ( -5.905 -1.314 6.381) 8.793 6.276 ( -4.777 -1.918 2.282) 5.631 6.603 ( 5.177 -7.990 0.927) 9.566 6.651 ( 1.838 -7.758 -0.631) 7.998 7.129 ( 1.009 1.286 3.038) 3.450 7.172 ( 1.798 7.143 -2.412) 7.750 7.263 ( -4.653 2.577 -4.359) 6.877 7.394 ( 2.725 -2.010 -4.560) 5.680 7.924 ( -1.043 -1.066 4.191) 4.449 7.947 ( -0.967 -1.568 3.979) 4.385 8.773 ( 0.271 0.612 4.610) 4.658 8.814 ( 1.497 1.655 0.964) 2.431 8.874 ( -1.578 -1.427 -0.780) 2.266 9.131 ( -0.237 2.246 -1.380) 2.647 9.177 ( 2.459 0.942 -3.466) 4.353 9.249 ( -0.354 -0.802 -8.727) 8.771 ======================= Grid point 101 (21/28) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 37 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( -0.504 -0.874 -1.016) 1.432 1.767 ( 0.504 0.874 -1.016) 1.432 1.879 ( -0.000 -0.000 6.036) 6.036 1.925 ( -0.000 -0.000 -7.348) 7.348 2.080 ( -0.574 -0.994 1.228) 1.681 2.080 ( 0.574 0.994 1.228) 1.681 2.131 ( -0.938 -1.625 6.863) 7.115 2.131 ( 0.938 1.625 6.863) 7.115 2.265 ( 0.000 0.000 -10.947) 10.947 2.337 ( -1.920 -3.326 1.965) 4.314 2.337 ( 1.920 3.326 1.965) 4.314 2.388 ( -0.000 -0.000 -6.361) 6.361 2.618 ( -1.214 -2.102 -0.262) 2.441 2.618 ( 1.214 2.102 -0.262) 2.441 2.870 ( -0.000 -0.000 5.752) 5.752 3.153 ( -2.271 -3.933 9.358) 10.402 3.153 ( 2.271 3.933 9.358) 10.402 3.393 ( -0.435 -0.754 -5.110) 5.183 3.393 ( 0.435 0.754 -5.110) 5.183 3.415 ( 0.000 0.000 -8.220) 8.220 3.617 ( -0.845 -1.463 -1.964) 2.591 3.617 ( 0.845 1.463 -1.964) 2.591 3.797 ( 0.000 0.000 12.286) 12.286 3.977 ( -0.417 -0.722 -2.152) 2.308 3.977 ( 0.417 0.722 -2.152) 2.308 3.998 ( -0.000 -0.000 6.708) 6.708 4.031 ( -0.609 -1.055 0.006) 1.219 4.031 ( 0.609 1.055 0.006) 1.219 4.214 ( -0.000 -0.000 -4.266) 4.266 4.218 ( -0.000 -0.000 -1.005) 1.005 4.297 ( -2.341 -4.054 -6.964) 8.391 4.297 ( 2.341 4.054 -6.964) 8.391 4.414 ( -0.000 -0.000 -2.194) 2.194 4.474 ( 0.000 0.000 -3.599) 3.599 4.497 ( -1.142 -1.979 -5.190) 5.671 4.497 ( 1.142 1.979 -5.190) 5.671 4.859 ( -0.000 -0.000 2.766) 2.766 4.883 ( -0.408 -0.707 2.787) 2.905 4.883 ( 0.408 0.707 2.787) 2.905 5.077 ( -0.000 -0.000 -1.585) 1.585 5.366 ( -0.000 -0.000 2.970) 2.970 5.556 ( -1.347 -2.333 1.531) 3.099 5.556 ( 1.347 2.333 1.531) 3.099 5.605 ( 0.000 0.000 -3.108) 3.108 5.693 ( -0.758 -1.314 0.423) 1.575 5.693 ( 0.758 1.314 0.423) 1.575 5.979 ( -0.000 -0.000 3.213) 3.213 6.099 ( -0.000 -0.000 1.088) 1.088 6.143 ( -0.837 -1.450 8.383) 8.549 6.143 ( 0.837 1.450 8.383) 8.549 6.221 ( -1.163 -2.014 3.303) 4.039 6.221 ( 1.163 2.014 3.303) 4.039 6.524 ( -1.338 -2.317 -0.149) 2.680 6.524 ( 1.338 2.317 -0.149) 2.680 7.142 ( -0.000 -0.000 3.006) 3.006 7.289 ( -0.934 -1.618 -3.746) 4.186 7.289 ( 0.934 1.618 -3.746) 4.186 7.338 ( -0.000 -0.000 -2.952) 2.952 7.922 ( -0.357 -0.618 3.483) 3.555 7.922 ( 0.357 0.618 3.483) 3.555 8.781 ( -0.000 -0.000 4.578) 4.578 8.845 ( -0.681 -1.180 0.166) 1.373 8.845 ( 0.681 1.180 0.166) 1.373 9.174 ( -0.708 -1.227 -1.921) 2.387 9.174 ( 0.708 1.227 -1.921) 2.387 9.233 ( 0.000 0.000 -9.617) 9.617 ======================= Grid point 129 (22/28) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 0.000 0.000 17.940) 17.940 1.381 ( 0.000 0.000 17.940) 17.940 1.699 ( -0.000 0.000 -14.893) 14.893 1.699 ( -0.000 -0.000 -14.893) 14.893 2.214 ( 0.000 -0.000 2.438) 2.438 2.214 ( 0.000 0.000 2.438) 2.438 2.283 ( 0.000 0.000 -3.140) 3.140 2.283 ( 0.000 0.000 -3.140) 3.140 2.635 ( 0.000 -0.000 1.139) 1.139 2.656 ( 0.000 -0.000 -0.907) 0.907 2.657 ( -0.000 -0.000 18.031) 18.031 2.699 ( 0.000 0.000 -0.014) 0.014 2.869 ( -0.000 0.000 13.784) 13.784 2.946 ( -0.000 0.000 6.651) 6.651 2.946 ( 0.000 0.000 6.651) 6.651 3.062 ( 0.000 0.000 -4.605) 4.605 3.062 ( 0.000 0.000 -4.605) 4.605 3.209 ( 0.000 -0.000 7.027) 7.027 3.209 ( 0.000 0.000 7.027) 7.027 3.267 ( 0.000 0.000 -11.672) 11.672 3.374 ( 0.000 0.000 -9.673) 9.673 3.374 ( -0.000 0.000 -9.673) 9.673 3.433 ( 0.000 0.000 6.557) 6.557 3.665 ( -0.000 0.000 -14.614) 14.614 3.776 ( 0.000 0.000 3.138) 3.138 3.776 ( -0.000 0.000 3.138) 3.138 3.869 ( 0.000 0.000 -6.070) 6.070 3.869 ( 0.000 0.000 -6.070) 6.070 4.043 ( -0.000 0.000 2.686) 2.686 4.194 ( 0.000 0.000 -16.093) 16.093 4.215 ( 0.000 -0.000 1.647) 1.647 4.215 ( 0.000 0.000 1.647) 1.647 4.250 ( -0.000 0.000 -1.746) 1.746 4.250 ( -0.000 0.000 -1.746) 1.746 4.697 ( 0.000 -0.000 0.845) 0.845 4.697 ( 0.000 0.000 0.845) 0.845 4.698 ( 0.000 0.000 1.136) 1.136 4.699 ( -0.000 0.000 0.673) 0.673 4.699 ( 0.000 0.000 0.673) 0.673 4.719 ( 0.000 -0.000 -0.957) 0.957 5.272 ( 0.000 -0.000 5.438) 5.438 5.331 ( 0.000 -0.000 -0.560) 0.560 5.684 ( -0.000 0.000 2.231) 2.231 5.684 ( 0.000 0.000 2.231) 2.231 5.722 ( -0.000 0.000 -1.408) 1.408 5.722 ( -0.000 0.000 -1.408) 1.408 6.447 ( 0.000 0.000 6.871) 6.871 6.520 ( -0.000 0.000 2.417) 2.417 6.520 ( 0.000 0.000 2.417) 2.417 6.531 ( -0.000 -0.000 1.977) 1.977 6.531 ( 0.000 -0.000 1.977) 1.977 6.565 ( 0.000 0.000 -4.977) 4.977 6.867 ( -0.000 0.000 0.566) 0.566 6.878 ( 0.000 0.000 -0.450) 0.450 6.909 ( 0.000 -0.000 5.431) 5.431 6.909 ( 0.000 0.000 5.431) 5.431 7.055 ( 0.000 -0.000 -8.370) 8.370 7.055 ( 0.000 0.000 -8.370) 8.370 8.192 ( 0.000 0.000 5.643) 5.643 8.272 ( 0.000 -0.000 -2.554) 2.554 8.799 ( -0.000 0.000 4.014) 4.014 8.799 ( 0.000 0.000 4.014) 4.014 8.881 ( -0.000 0.000 -4.201) 4.201 8.881 ( 0.000 -0.000 -4.201) 4.201 9.061 ( 0.000 -0.000 1.248) 1.248 9.088 ( 0.000 -0.000 -1.520) 1.520 ======================= Grid point 130 (23/28) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 4.945 2.855 14.480) 15.565 1.447 ( 5.211 3.008 15.737) 16.848 1.715 ( 1.440 0.831 -13.603) 13.705 1.728 ( 2.298 1.327 -13.254) 13.517 2.177 ( -3.212 -1.854 2.587) 4.522 2.210 ( -0.244 -0.141 1.892) 1.913 2.242 ( -3.457 -1.996 -2.747) 4.845 2.261 ( -1.273 -0.735 -2.475) 2.878 2.550 ( -6.188 -3.572 1.379) 7.277 2.580 ( -4.802 -2.773 -1.479) 5.739 2.643 ( -7.277 -4.201 5.567) 10.080 2.687 ( -4.307 -2.487 -0.796) 5.036 2.770 ( -1.050 -0.606 13.250) 13.305 2.853 ( -3.915 -2.260 3.590) 5.773 2.958 ( 0.664 0.383 7.502) 7.541 3.092 ( 2.046 1.181 -5.207) 5.718 3.105 ( 2.677 1.546 5.829) 6.598 3.176 ( 2.052 1.185 2.157) 3.205 3.265 ( 4.130 2.384 5.703) 7.434 3.357 ( 2.443 1.410 0.374) 2.846 3.409 ( 2.804 1.619 -8.870) 9.442 3.449 ( 7.248 4.184 -1.296) 8.469 3.530 ( 5.654 3.264 -4.358) 7.850 3.677 ( 1.870 1.080 -13.860) 14.027 3.801 ( 1.753 1.012 3.412) 3.967 3.828 ( 2.580 1.489 2.319) 3.775 3.894 ( 0.997 0.576 -3.682) 3.858 3.899 ( 2.197 1.268 -6.148) 6.651 4.101 ( 5.828 3.365 0.297) 6.736 4.180 ( -2.652 -1.531 2.144) 3.738 4.207 ( 2.244 1.296 -12.627) 12.891 4.224 ( -1.971 -1.138 -2.209) 3.172 4.255 ( 2.407 1.389 1.244) 3.045 4.312 ( 4.132 2.386 -3.225) 5.759 4.661 ( -1.675 -0.967 0.907) 2.136 4.671 ( -1.415 -0.817 -0.014) 1.634 4.686 ( -0.796 -0.459 1.568) 1.817 4.706 ( -0.082 -0.048 -0.397) 0.408 4.819 ( 8.626 4.980 2.222) 10.205 4.856 ( 9.767 5.639 -1.410) 11.365 5.235 ( -2.641 -1.525 5.067) 5.914 5.286 ( -3.130 -1.807 -0.152) 3.618 5.679 ( -0.482 -0.278 2.453) 2.515 5.721 ( -0.188 -0.109 -1.652) 1.666 5.722 ( 2.821 1.629 2.642) 4.194 5.769 ( 3.484 2.012 -1.900) 4.449 6.367 ( -8.802 -5.082 4.766) 11.225 6.377 ( -9.870 -5.698 5.505) 12.656 6.430 ( -4.524 -2.612 2.854) 5.953 6.442 ( -5.413 -3.125 1.207) 6.366 6.461 ( -8.191 -4.729 -2.913) 9.896 6.527 ( -3.067 -1.771 -2.313) 4.230 6.755 ( -3.467 -2.002 2.042) 4.494 6.790 ( -2.573 -1.486 -1.446) 3.305 6.963 ( 3.644 2.104 4.972) 6.513 7.061 ( 6.349 3.666 4.623) 8.667 7.093 ( 2.126 1.227 -7.473) 7.866 7.173 ( 6.053 3.495 -6.406) 9.481 8.143 ( -3.698 -2.135 4.052) 5.886 8.182 ( -6.169 -3.562 0.095) 7.124 8.805 ( 0.493 0.285 3.508) 3.554 8.824 ( 1.779 1.027 4.945) 5.354 8.876 ( -0.374 -0.216 -3.643) 3.668 8.930 ( 3.284 1.896 -5.826) 6.951 9.078 ( 1.304 0.753 1.178) 1.912 9.111 ( 1.587 0.916 -2.307) 2.946 ======================= Grid point 131 (24/28) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 8.269 4.774 6.605) 11.610 1.607 ( 7.659 4.422 10.656) 13.848 1.773 ( 3.246 1.874 -10.180) 10.848 1.795 ( 2.744 1.584 -8.687) 9.247 2.064 ( -5.750 -3.320 2.930) 7.257 2.131 ( -5.278 -3.047 -2.892) 6.746 2.175 ( -3.084 -1.781 2.602) 4.410 2.236 ( -2.070 -1.195 -3.503) 4.241 2.405 ( -4.824 -2.785 3.356) 6.503 2.429 ( -7.294 -4.211 5.261) 9.931 2.483 ( -2.888 -1.668 -3.760) 5.026 2.517 ( -6.368 -3.677 -3.816) 8.284 2.715 ( -3.045 -1.758 6.894) 7.739 2.793 ( -3.002 -1.733 -0.229) 3.474 2.969 ( 0.263 0.152 8.648) 8.654 3.138 ( 1.545 0.892 -7.452) 7.663 3.222 ( 5.841 3.372 8.810) 11.095 3.282 ( 4.325 2.497 -0.049) 4.995 3.373 ( 4.224 2.439 4.977) 6.969 3.438 ( 3.400 1.963 6.287) 7.412 3.492 ( 3.623 2.092 -7.297) 8.411 3.584 ( 5.014 2.895 2.554) 6.328 3.647 ( 1.642 0.948 -3.653) 4.116 3.747 ( 3.771 2.177 -11.312) 12.121 3.842 ( 1.431 0.826 4.024) 4.350 3.857 ( 1.802 1.040 2.300) 3.102 3.952 ( 1.752 1.011 -6.448) 6.758 3.994 ( 7.215 4.165 -7.906) 11.485 4.110 ( -2.437 -1.407 2.780) 3.956 4.165 ( -2.832 -1.635 -2.736) 4.264 4.233 ( 3.421 1.975 1.160) 4.117 4.300 ( 4.126 2.382 -6.234) 7.846 4.312 ( 2.098 1.211 2.719) 3.642 4.402 ( 2.618 1.512 -4.979) 5.825 4.620 ( -1.537 -0.887 1.038) 2.056 4.635 ( -1.305 -0.754 -0.414) 1.563 4.647 ( -2.420 -1.397 1.094) 3.001 4.674 ( -2.704 -1.561 -1.442) 3.439 5.078 ( 11.941 6.894 3.982) 14.351 5.147 ( 13.449 7.765 -2.928) 15.803 5.180 ( -1.341 -0.775 4.321) 4.591 5.228 ( -0.826 -0.477 -0.640) 1.149 5.658 ( -1.491 -0.861 2.875) 3.352 5.707 ( -1.312 -0.757 -2.037) 2.538 5.789 ( 1.964 1.134 3.134) 3.868 5.846 ( 1.656 0.956 -2.555) 3.192 6.111 ( -10.807 -6.239 4.379) 13.225 6.161 ( -6.655 -3.843 4.130) 8.725 6.185 ( -12.838 -7.412 -3.123) 15.149 6.228 ( -7.108 -4.104 -2.544) 8.593 6.390 ( -2.089 -1.206 5.478) 5.985 6.434 ( -4.173 -2.409 1.493) 5.045 6.726 ( 0.131 0.075 1.728) 1.735 6.756 ( -0.768 -0.444 -1.267) 1.547 7.047 ( 3.062 1.768 2.380) 4.262 7.124 ( 0.333 0.192 -5.063) 5.077 7.180 ( 3.434 1.982 4.940) 6.335 7.287 ( 3.286 1.897 -5.756) 6.894 8.040 ( -4.432 -2.559 2.407) 5.656 8.049 ( -3.843 -2.219 1.624) 4.726 8.821 ( 0.784 0.453 2.124) 2.309 8.864 ( -0.678 -0.391 -2.145) 2.283 8.867 ( 1.505 0.869 6.295) 6.531 9.003 ( 2.399 1.385 -7.263) 7.773 9.115 ( 1.557 0.899 0.439) 1.851 9.144 ( 0.897 0.518 -2.774) 2.961 ======================= Grid point 132 (25/28) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 0.000 0.000 -0.470) 0.470 1.764 ( -0.000 -0.000 5.468) 5.468 1.796 ( 0.000 0.000 0.083) 0.083 1.822 ( 0.000 0.000 -6.148) 6.148 1.981 ( 0.000 0.000 0.355) 0.355 2.043 ( 0.000 0.000 -4.277) 4.277 2.120 ( -0.000 -0.000 1.844) 1.844 2.149 ( 0.000 0.000 0.410) 0.410 2.346 ( 0.000 0.000 4.488) 4.488 2.367 ( 0.000 0.000 1.983) 1.983 2.441 ( 0.000 0.000 -3.568) 3.568 2.449 ( 0.000 0.000 -4.776) 4.776 2.673 ( 0.000 0.000 6.223) 6.223 2.747 ( 0.000 0.000 -0.671) 0.671 2.972 ( 0.000 0.000 9.087) 9.087 3.158 ( 0.000 0.000 -8.720) 8.720 3.310 ( 0.000 0.000 5.536) 5.536 3.323 ( 0.000 0.000 -0.657) 0.657 3.430 ( 0.000 0.000 5.200) 5.200 3.480 ( 0.000 0.000 6.359) 6.359 3.545 ( 0.000 0.000 -6.925) 6.925 3.640 ( 0.000 0.000 1.108) 1.108 3.664 ( 0.000 0.000 0.232) 0.232 3.795 ( 0.000 0.000 -15.101) 15.101 3.860 ( 0.000 0.000 4.610) 4.610 3.920 ( -0.000 -0.000 7.974) 7.974 3.969 ( 0.000 0.000 -4.723) 4.723 4.098 ( 0.000 0.000 -1.026) 1.026 4.108 ( 0.000 0.000 -0.856) 0.856 4.126 ( 0.000 0.000 -9.859) 9.859 4.269 ( 0.000 0.000 4.727) 4.727 4.317 ( 0.000 0.000 -0.922) 0.922 4.349 ( 0.000 0.000 2.448) 2.448 4.425 ( 0.000 0.000 -4.913) 4.913 4.599 ( 0.000 0.000 1.134) 1.134 4.614 ( 0.000 0.000 -1.558) 1.558 4.618 ( 0.000 0.000 -0.645) 0.645 4.624 ( 0.000 0.000 -2.378) 2.378 5.171 ( 0.000 0.000 4.253) 4.253 5.233 ( 0.000 0.000 -2.159) 2.159 5.276 ( 0.000 0.000 5.445) 5.445 5.369 ( 0.000 0.000 -3.593) 3.593 5.624 ( 0.000 0.000 1.504) 1.504 5.656 ( 0.000 0.000 -1.314) 1.314 5.806 ( 0.000 0.000 1.862) 1.862 5.837 ( 0.000 0.000 -1.447) 1.447 5.967 ( 0.000 0.000 1.265) 1.265 5.982 ( 0.000 0.000 -0.312) 0.312 6.094 ( 0.000 0.000 3.492) 3.492 6.152 ( 0.000 0.000 -2.225) 2.225 6.362 ( -0.000 -0.000 4.461) 4.461 6.368 ( 0.000 0.000 4.141) 4.141 6.733 ( 0.000 0.000 0.629) 0.629 6.744 ( 0.000 0.000 -0.356) 0.356 7.095 ( -0.000 -0.000 -0.209) 0.209 7.117 ( 0.000 0.000 -2.470) 2.470 7.221 ( 0.000 0.000 4.965) 4.965 7.326 ( 0.000 0.000 -5.579) 5.579 7.985 ( 0.000 0.000 2.329) 2.329 7.999 ( 0.000 0.000 1.068) 1.068 8.837 ( 0.000 0.000 0.663) 0.663 8.849 ( 0.000 0.000 -0.624) 0.624 8.886 ( 0.000 0.000 6.807) 6.807 9.033 ( 0.000 0.000 -7.620) 7.620 9.140 ( 0.000 0.000 -1.099) 1.099 9.150 ( 0.000 0.000 -1.665) 1.665 ======================= Grid point 137 (26/28) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 3.723 6.448 8.726) 11.471 1.560 ( 3.921 6.791 10.423) 13.044 1.758 ( 2.286 3.960 -9.828) 10.839 1.789 ( 2.304 3.991 -9.822) 10.849 2.123 ( -2.285 -3.958 1.480) 4.804 2.146 ( -2.462 -4.265 -0.106) 4.926 2.230 ( -0.735 -1.273 -0.957) 1.754 2.231 ( -0.506 -0.877 -0.513) 1.135 2.419 ( -4.133 -7.158 1.016) 8.328 2.425 ( -4.922 -8.525 -0.085) 9.845 2.558 ( -4.092 -7.087 3.644) 8.958 2.621 ( -2.525 -4.373 -2.280) 5.540 2.708 ( -3.782 -6.551 4.166) 8.635 2.738 ( -1.662 -2.879 2.079) 3.921 2.990 ( 0.691 1.197 8.826) 8.934 3.159 ( 1.591 2.756 -7.539) 8.183 3.174 ( 2.658 4.604 8.673) 10.173 3.240 ( 2.301 3.985 -0.222) 4.607 3.341 ( 3.342 5.788 9.021) 11.227 3.378 ( 0.357 0.619 0.075) 0.718 3.467 ( 2.877 4.984 0.462) 5.773 3.613 ( 3.527 6.108 -2.957) 7.648 3.616 ( 3.756 6.506 -3.099) 8.127 3.710 ( 1.182 2.047 -11.541) 11.781 3.836 ( 0.415 0.720 0.943) 1.257 3.862 ( 1.926 3.336 -2.179) 4.426 3.922 ( 2.352 4.073 -0.042) 4.704 3.974 ( 2.306 3.994 -5.211) 6.959 4.149 ( -0.661 -1.145 0.463) 1.401 4.165 ( -1.302 -2.255 -0.169) 2.609 4.214 ( 3.109 5.385 -0.610) 6.248 4.262 ( 1.699 2.943 -8.477) 9.133 4.303 ( 1.182 2.047 0.739) 2.476 4.358 ( 1.054 1.826 -3.925) 4.456 4.619 ( -2.694 -4.667 1.958) 5.733 4.648 ( -1.866 -3.233 -1.185) 3.916 4.687 ( 1.204 2.086 1.085) 2.642 4.706 ( 1.264 2.189 -0.705) 2.624 4.991 ( 5.606 9.709 2.949) 11.593 5.035 ( 5.206 9.018 -1.282) 10.491 5.201 ( 0.352 0.610 3.655) 3.722 5.240 ( -0.654 -1.132 -0.100) 1.311 5.680 ( -0.025 -0.043 2.115) 2.116 5.700 ( -0.416 -0.721 0.668) 1.068 5.783 ( 0.982 1.700 0.727) 2.093 5.817 ( 0.979 1.695 -2.086) 2.860 6.134 ( -6.629 -11.482 4.327) 13.947 6.187 ( -6.898 -11.948 -0.533) 13.807 6.319 ( -3.565 -6.174 1.861) 7.368 6.356 ( -3.593 -6.224 -0.926) 7.246 6.410 ( -1.445 -2.503 4.814) 5.615 6.467 ( -2.366 -4.098 -0.003) 4.732 6.672 ( -2.709 -4.693 1.392) 5.594 6.697 ( -2.569 -4.450 -1.076) 5.250 7.062 ( 3.100 5.370 3.317) 7.032 7.143 ( 1.970 3.412 2.388) 4.608 7.162 ( 2.172 3.761 -3.726) 5.722 7.246 ( 1.892 3.278 -5.430) 6.619 8.071 ( -2.408 -4.171 2.257) 5.319 8.074 ( -3.240 -5.611 1.942) 6.764 8.817 ( 0.451 0.781 2.561) 2.715 8.855 ( 0.944 1.635 5.523) 5.836 8.869 ( -0.219 -0.379 -2.133) 2.177 8.987 ( 1.712 2.965 -7.115) 7.895 9.104 ( 0.886 1.535 0.845) 1.964 9.137 ( 0.711 1.231 -2.816) 3.155 ======================= Grid point 138 (27/28) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 5.431 3.741 1.906) 6.865 1.694 ( 4.615 2.647 0.956) 5.405 1.837 ( -1.391 0.536 -2.522) 2.930 1.865 ( 1.973 5.583 -4.403) 7.379 2.031 ( -3.538 1.003 1.461) 3.957 2.084 ( -1.990 0.504 -2.284) 3.070 2.163 ( -4.089 0.423 1.308) 4.314 2.195 ( -3.676 -2.153 -1.066) 4.392 2.286 ( 0.061 -5.474 2.420) 5.985 2.344 ( 2.291 -5.074 -1.542) 5.777 2.417 ( -4.513 -1.991 4.042) 6.377 2.519 ( -2.936 -1.240 -4.162) 5.242 2.613 ( 0.294 -5.468 5.790) 7.969 2.693 ( 1.513 -5.622 -1.528) 6.019 3.004 ( -0.869 2.030 9.433) 9.688 3.190 ( -0.882 2.893 -8.175) 8.716 3.264 ( 3.742 0.691 3.046) 4.875 3.299 ( 1.279 -0.686 -2.720) 3.083 3.401 ( 1.974 0.810 7.567) 7.862 3.428 ( 1.854 -1.662 7.257) 7.672 3.546 ( 1.198 2.338 -1.180) 2.880 3.645 ( -0.413 -1.648 0.474) 1.764 3.741 ( -0.039 7.473 -5.596) 9.336 3.787 ( 1.828 1.854 -12.484) 12.753 3.872 ( 0.201 5.527 5.365) 7.705 3.956 ( 2.232 5.807 -0.017) 6.221 3.999 ( -0.726 2.998 -1.305) 3.349 4.062 ( 3.880 1.683 -3.640) 5.580 4.134 ( 0.265 3.261 0.501) 3.310 4.152 ( -0.344 1.319 -0.910) 1.639 4.265 ( -0.818 0.383 0.837) 1.232 4.304 ( 0.969 -2.280 -2.249) 3.345 4.336 ( 0.243 1.396 -0.117) 1.422 4.382 ( 1.522 -2.213 -3.513) 4.422 4.520 ( 0.325 -6.030 0.463) 6.057 4.551 ( -1.833 -6.046 -2.371) 6.748 4.741 ( -2.133 7.660 0.949) 8.008 4.760 ( -2.830 8.575 -0.848) 9.069 5.090 ( 3.047 -5.907 3.220) 7.385 5.119 ( 4.813 -3.589 0.250) 6.009 5.321 ( 3.522 8.594 2.432) 9.601 5.371 ( 5.937 10.410 -2.349) 12.212 5.644 ( -3.334 -1.320 2.640) 4.453 5.686 ( -2.374 -1.417 -1.157) 2.997 5.733 ( -0.302 -6.913 1.398) 7.059 5.772 ( -0.501 -7.919 -2.207) 8.236 6.013 ( -1.108 0.727 2.903) 3.191 6.050 ( -1.619 0.622 -0.542) 1.817 6.177 ( -7.271 0.802 1.836) 7.542 6.212 ( -5.617 -0.127 -1.455) 5.804 6.360 ( -1.036 -1.575 4.843) 5.197 6.377 ( -2.413 -2.748 3.286) 4.916 6.621 ( 4.056 -8.041 0.892) 9.050 6.638 ( 2.845 -7.986 -0.753) 8.511 7.148 ( -0.057 5.816 0.538) 5.841 7.179 ( -1.908 3.243 -1.599) 4.089 7.216 ( 0.738 1.560 2.853) 3.334 7.301 ( 2.169 -0.584 -4.793) 5.293 7.989 ( -1.396 -1.946 2.146) 3.216 7.999 ( -1.269 -2.168 1.151) 2.763 8.835 ( 0.507 0.749 1.093) 1.419 8.855 ( -0.538 -0.334 -0.987) 1.173 8.885 ( 0.467 0.737 6.701) 6.758 9.033 ( 0.707 1.318 -8.088) 8.225 9.134 ( 0.850 0.785 -0.189) 1.172 9.151 ( 0.025 0.035 -2.029) 2.030 ======================= Grid point 144 (28/28) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 37 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -0.123 -0.213 -1.599) 1.618 1.730 ( 0.123 0.213 -1.599) 1.618 1.831 ( -0.000 -0.000 -0.258) 0.258 1.907 ( -0.000 -0.000 -5.067) 5.067 2.099 ( -0.266 -0.460 0.655) 0.844 2.099 ( 0.266 0.460 0.655) 0.844 2.160 ( -0.000 -0.000 2.981) 2.981 2.204 ( -0.111 -0.193 0.968) 0.994 2.204 ( 0.111 0.192 0.968) 0.994 2.272 ( 0.000 0.000 -6.284) 6.284 2.427 ( -2.032 -3.519 4.954) 6.407 2.427 ( 2.032 3.519 4.954) 6.407 2.601 ( -1.448 -2.508 -1.454) 3.240 2.601 ( 1.448 2.508 -1.454) 3.240 3.028 ( -0.000 -0.000 9.722) 9.722 3.229 ( -0.000 -0.000 -10.362) 10.362 3.276 ( -0.475 -0.822 -0.781) 1.229 3.276 ( 0.475 0.822 -0.781) 1.229 3.408 ( -0.107 -0.186 9.057) 9.059 3.408 ( 0.107 0.186 9.057) 9.059 3.593 ( -1.280 -2.217 1.037) 2.763 3.593 ( 1.280 2.217 1.037) 2.763 3.804 ( -0.029 -0.050 -12.829) 12.830 3.804 ( 0.029 0.050 -12.829) 12.830 3.987 ( -0.000 -0.000 7.394) 7.394 4.044 ( -0.511 -0.885 0.544) 1.157 4.044 ( 0.511 0.885 0.544) 1.157 4.084 ( -0.000 -0.000 -0.982) 0.982 4.169 ( -0.000 -0.000 1.619) 1.619 4.211 ( -0.000 -0.000 -0.769) 0.769 4.231 ( -0.310 -0.537 -0.558) 0.834 4.231 ( 0.310 0.537 -0.558) 0.834 4.376 ( -0.000 -0.000 -0.973) 0.973 4.401 ( 0.000 0.000 -3.199) 3.199 4.430 ( -0.621 -1.076 -1.670) 2.081 4.430 ( 0.621 1.076 -1.670) 2.081 4.923 ( -0.087 -0.151 1.098) 1.112 4.923 ( 0.087 0.151 1.098) 1.112 4.932 ( 0.000 0.000 4.429) 4.429 5.019 ( -0.000 -0.000 -4.068) 4.068 5.444 ( -0.000 -0.000 4.573) 4.573 5.533 ( -0.000 -0.000 -4.242) 4.242 5.582 ( -0.527 -0.914 0.887) 1.378 5.582 ( 0.527 0.914 0.887) 1.378 5.691 ( -0.277 -0.480 -0.390) 0.677 5.691 ( 0.277 0.480 -0.390) 0.677 6.042 ( -0.000 -0.000 3.111) 3.111 6.092 ( -0.000 -0.000 -1.683) 1.683 6.198 ( -0.649 -1.124 0.526) 1.401 6.198 ( 0.649 1.124 0.526) 1.401 6.338 ( -0.127 -0.220 4.328) 4.335 6.338 ( 0.127 0.220 4.328) 4.335 6.524 ( -0.454 -0.786 0.059) 0.909 6.524 ( 0.454 0.786 0.059) 0.909 7.206 ( -0.000 -0.000 3.471) 3.471 7.237 ( -0.397 -0.687 -1.394) 1.604 7.237 ( 0.397 0.687 -1.394) 1.604 7.274 ( -0.000 -0.000 -3.411) 3.411 7.971 ( -0.171 -0.295 1.384) 1.426 7.971 ( 0.171 0.295 1.384) 1.426 8.848 ( -0.240 -0.416 0.068) 0.485 8.848 ( 0.240 0.416 0.068) 0.485 8.893 ( -0.000 -0.000 6.873) 6.873 9.048 ( -0.000 -0.000 -8.904) 8.904 9.146 ( -0.214 -0.370 -0.808) 0.914 9.146 ( 0.214 0.370 -0.808) 0.914 =================== 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 3/16632 10.0 878.222 878.222 732.768 -0.000 -0.000 -0.000 3/16632 20.0 92.594 92.594 88.348 -0.000 -0.000 -0.000 3/16632 30.0 28.909 28.909 29.189 -0.000 -0.000 -0.000 3/16632 40.0 14.346 14.346 14.978 -0.000 -0.000 -0.000 3/16632 50.0 8.971 8.971 9.592 -0.000 -0.000 -0.000 3/16632 60.0 6.391 6.391 6.950 -0.000 -0.000 -0.000 3/16632 70.0 4.933 4.933 5.432 -0.000 -0.000 -0.000 3/16632 80.0 4.015 4.015 4.463 -0.000 -0.000 -0.000 3/16632 90.0 3.389 3.389 3.794 -0.000 -0.000 -0.000 3/16632 100.0 2.936 2.936 3.307 -0.000 -0.000 -0.000 3/16632 110.0 2.594 2.594 2.935 -0.000 -0.000 -0.000 3/16632 120.0 2.327 2.327 2.643 -0.000 -0.000 -0.000 3/16632 130.0 2.111 2.111 2.406 -0.000 -0.000 -0.000 3/16632 140.0 1.934 1.934 2.211 -0.000 -0.000 -0.000 3/16632 150.0 1.785 1.785 2.046 -0.000 -0.000 -0.000 3/16632 160.0 1.659 1.659 1.905 -0.000 -0.000 -0.000 3/16632 170.0 1.549 1.549 1.783 -0.000 -0.000 -0.000 3/16632 180.0 1.454 1.454 1.676 -0.000 -0.000 -0.000 3/16632 190.0 1.371 1.371 1.582 -0.000 -0.000 -0.000 3/16632 200.0 1.296 1.296 1.498 -0.000 -0.000 -0.000 3/16632 210.0 1.230 1.230 1.423 -0.000 -0.000 -0.000 3/16632 220.0 1.170 1.170 1.355 -0.000 -0.000 -0.000 3/16632 230.0 1.116 1.116 1.293 -0.000 -0.000 -0.000 3/16632 240.0 1.067 1.067 1.237 -0.000 -0.000 -0.000 3/16632 250.0 1.022 1.022 1.186 -0.000 -0.000 -0.000 3/16632 260.0 0.980 0.980 1.139 -0.000 -0.000 -0.000 3/16632 270.0 0.942 0.942 1.096 -0.000 -0.000 -0.000 3/16632 280.0 0.907 0.907 1.055 -0.000 -0.000 -0.000 3/16632 290.0 0.875 0.875 1.018 -0.000 -0.000 -0.000 3/16632 300.0 0.845 0.845 0.983 -0.000 -0.000 -0.000 3/16632 310.0 0.816 0.816 0.951 -0.000 -0.000 -0.000 3/16632 320.0 0.790 0.790 0.921 -0.000 -0.000 -0.000 3/16632 330.0 0.765 0.765 0.892 -0.000 -0.000 -0.000 3/16632 340.0 0.742 0.742 0.865 -0.000 -0.000 -0.000 3/16632 350.0 0.720 0.720 0.840 -0.000 -0.000 -0.000 3/16632 360.0 0.700 0.700 0.817 -0.000 -0.000 -0.000 3/16632 370.0 0.681 0.681 0.794 -0.000 -0.000 -0.000 3/16632 380.0 0.662 0.662 0.773 -0.000 -0.000 -0.000 3/16632 390.0 0.645 0.645 0.753 -0.000 -0.000 -0.000 3/16632 400.0 0.628 0.628 0.734 -0.000 -0.000 -0.000 3/16632 410.0 0.613 0.613 0.716 -0.000 -0.000 -0.000 3/16632 420.0 0.598 0.598 0.699 -0.000 -0.000 -0.000 3/16632 430.0 0.584 0.584 0.682 -0.000 -0.000 -0.000 3/16632 440.0 0.570 0.570 0.666 -0.000 -0.000 -0.000 3/16632 450.0 0.557 0.557 0.652 -0.000 -0.000 -0.000 3/16632 460.0 0.545 0.545 0.637 -0.000 -0.000 -0.000 3/16632 470.0 0.533 0.533 0.624 -0.000 -0.000 -0.000 3/16632 480.0 0.522 0.522 0.610 -0.000 -0.000 -0.000 3/16632 490.0 0.511 0.511 0.598 -0.000 -0.000 -0.000 3/16632 500.0 0.501 0.501 0.586 -0.000 -0.000 -0.000 3/16632 510.0 0.491 0.491 0.574 -0.000 -0.000 -0.000 3/16632 520.0 0.481 0.481 0.563 -0.000 -0.000 -0.000 3/16632 530.0 0.472 0.472 0.552 -0.000 -0.000 -0.000 3/16632 540.0 0.463 0.463 0.542 -0.000 -0.000 -0.000 3/16632 550.0 0.455 0.455 0.532 -0.000 -0.000 -0.000 3/16632 560.0 0.447 0.447 0.523 -0.000 -0.000 -0.000 3/16632 570.0 0.439 0.439 0.513 -0.000 -0.000 -0.000 3/16632 580.0 0.431 0.431 0.505 -0.000 -0.000 -0.000 3/16632 590.0 0.424 0.424 0.496 -0.000 -0.000 -0.000 3/16632 600.0 0.417 0.417 0.488 -0.000 -0.000 -0.000 3/16632 610.0 0.410 0.410 0.480 -0.000 -0.000 -0.000 3/16632 620.0 0.403 0.403 0.472 -0.000 -0.000 -0.000 3/16632 630.0 0.397 0.397 0.464 -0.000 -0.000 -0.000 3/16632 640.0 0.390 0.390 0.457 -0.000 -0.000 -0.000 3/16632 650.0 0.384 0.384 0.450 -0.000 -0.000 -0.000 3/16632 660.0 0.378 0.378 0.443 -0.000 -0.000 -0.000 3/16632 670.0 0.373 0.373 0.437 -0.000 -0.000 -0.000 3/16632 680.0 0.367 0.367 0.430 -0.000 -0.000 -0.000 3/16632 690.0 0.362 0.362 0.424 -0.000 -0.000 -0.000 3/16632 700.0 0.357 0.357 0.418 -0.000 -0.000 -0.000 3/16632 710.0 0.352 0.352 0.412 -0.000 -0.000 -0.000 3/16632 720.0 0.347 0.347 0.406 -0.000 -0.000 -0.000 3/16632 730.0 0.342 0.342 0.401 -0.000 -0.000 -0.000 3/16632 740.0 0.337 0.337 0.395 -0.000 -0.000 -0.000 3/16632 750.0 0.333 0.333 0.390 -0.000 -0.000 -0.000 3/16632 760.0 0.328 0.328 0.385 -0.000 -0.000 -0.000 3/16632 770.0 0.324 0.324 0.380 -0.000 -0.000 -0.000 3/16632 780.0 0.320 0.320 0.375 -0.000 -0.000 -0.000 3/16632 790.0 0.316 0.316 0.370 -0.000 -0.000 -0.000 3/16632 800.0 0.312 0.312 0.365 -0.000 -0.000 -0.000 3/16632 810.0 0.308 0.308 0.361 -0.000 -0.000 -0.000 3/16632 820.0 0.304 0.304 0.356 -0.000 -0.000 -0.000 3/16632 830.0 0.301 0.301 0.352 -0.000 -0.000 -0.000 3/16632 840.0 0.297 0.297 0.348 -0.000 -0.000 -0.000 3/16632 850.0 0.293 0.293 0.344 -0.000 -0.000 -0.000 3/16632 860.0 0.290 0.290 0.340 -0.000 -0.000 -0.000 3/16632 870.0 0.287 0.287 0.336 -0.000 -0.000 -0.000 3/16632 880.0 0.283 0.283 0.332 -0.000 -0.000 -0.000 3/16632 890.0 0.280 0.280 0.328 -0.000 -0.000 -0.000 3/16632 900.0 0.277 0.277 0.325 -0.000 -0.000 -0.000 3/16632 910.0 0.274 0.274 0.321 -0.000 -0.000 -0.000 3/16632 920.0 0.271 0.271 0.318 -0.000 -0.000 -0.000 3/16632 930.0 0.268 0.268 0.314 -0.000 -0.000 -0.000 3/16632 940.0 0.265 0.265 0.311 -0.000 -0.000 -0.000 3/16632 950.0 0.262 0.262 0.308 -0.000 -0.000 -0.000 3/16632 960.0 0.260 0.260 0.304 -0.000 -0.000 -0.000 3/16632 970.0 0.257 0.257 0.301 -0.000 -0.000 -0.000 3/16632 980.0 0.254 0.254 0.298 -0.000 -0.000 -0.000 3/16632 990.0 0.252 0.252 0.295 -0.000 -0.000 -0.000 3/16632 1000.0 0.249 0.249 0.292 -0.000 -0.000 -0.000 3/16632 Thermal conductivity related properties were written into "kappa-m667.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:39:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|