----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:40:49]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.742286630000000 4.742286630000000 4.742286630000000 b 4.742286630000000 -4.742286630000000 4.742286630000000 c 4.742286630000000 4.742286630000000 -4.742286630000000 Atomic positions (fractional): *1 O 0.22144425914622 0.22144425914622 0.74255483606641 15.999 2 O 0.77855574085378 0.00000000000000 0.52111057692020 15.999 3 O 0.00000000000000 0.77855574085378 0.52111057692020 15.999 4 O 0.74255483606641 0.22144425914622 0.22144425914622 15.999 5 O 0.77855574085378 0.52111057692020 0.00000000000000 15.999 6 O 0.52111057692020 0.77855574085378 0.00000000000000 15.999 7 O 0.47888942307980 0.47888942307980 0.25744516393359 15.999 8 O 0.25744516393359 0.47888942307980 0.47888942307980 15.999 9 O 0.47888942307980 0.25744516393359 0.47888942307980 15.999 10 O 0.00000000000000 0.52111057692020 0.77855574085378 15.999 11 O 0.52111057692020 0.00000000000000 0.77855574085378 15.999 12 O 0.22144425914622 0.74255483606641 0.22144425914622 15.999 *13 Na 0.51908926488049 0.00000000000000 0.27434512286457 22.990 14 Na 0.00000000000000 0.51908926488049 0.27434512286457 22.990 15 Na 0.48091073511951 0.48091073511951 0.75525585798407 22.990 16 Na 0.48091073511951 0.75525585798407 0.48091073511951 22.990 17 Na 0.72565487713543 0.24474414201593 0.72565487713543 22.990 18 Na 0.27434512286457 0.00000000000000 0.51908926488049 22.990 19 Na 0.00000000000000 0.27434512286457 0.51908926488049 22.990 20 Na 0.24474414201593 0.72565487713543 0.72565487713543 22.990 21 Na 0.27434512286457 0.51908926488049 0.00000000000000 22.990 22 Na 0.51908926488049 0.27434512286457 0.00000000000000 22.990 23 Na 0.72565487713543 0.72565487713543 0.24474414201593 22.990 24 Na 0.75525585798407 0.48091073511951 0.48091073511951 22.990 *25 Sb 0.28623791586768 0.28623791586768 0.28623791586768 121.760 26 Sb 0.00000000000000 0.71376208413232 0.00000000000000 121.760 27 Sb 0.00000000000000 0.00000000000000 0.71376208413232 121.760 28 Sb 0.71376208413232 0.00000000000000 0.00000000000000 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.484573259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.484573259999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.484573259999999 Atomic positions (fractional): *1 O 0.37127741803321 0.37127741803321 0.85016684111301 15.999 > 1 2 O 0.37127741803321 0.14983315888699 0.62872258196679 15.999 > 2 3 O 0.14983315888699 0.37127741803321 0.62872258196679 15.999 > 3 4 O 0.35016684111301 0.87127741803321 0.87127741803321 15.999 > 4 5 O 0.87127741803321 0.12872258196679 0.64983315888699 15.999 > 5 6 O 0.12872258196679 0.87127741803321 0.64983315888699 15.999 > 6 7 O 0.12872258196679 0.12872258196679 0.35016684111301 15.999 > 7 8 O 0.35016684111301 0.12872258196679 0.12872258196679 15.999 > 8 9 O 0.12872258196679 0.35016684111301 0.12872258196679 15.999 > 9 10 O 0.64983315888699 0.12872258196679 0.87127741803321 15.999 > 10 11 O 0.12872258196679 0.64983315888699 0.87127741803321 15.999 > 11 12 O 0.87127741803321 0.35016684111301 0.87127741803321 15.999 > 12 13 O 0.87127741803321 0.87127741803321 0.35016684111301 15.999 > 1 14 O 0.87127741803321 0.64983315888699 0.12872258196679 15.999 > 2 15 O 0.64983315888699 0.87127741803321 0.12872258196679 15.999 > 3 16 O 0.85016684111301 0.37127741803321 0.37127741803321 15.999 > 4 17 O 0.37127741803321 0.62872258196679 0.14983315888699 15.999 > 5 18 O 0.62872258196679 0.37127741803321 0.14983315888699 15.999 > 6 19 O 0.62872258196679 0.62872258196679 0.85016684111301 15.999 > 7 20 O 0.85016684111301 0.62872258196679 0.62872258196679 15.999 > 8 21 O 0.62872258196679 0.85016684111301 0.62872258196679 15.999 > 9 22 O 0.14983315888699 0.62872258196679 0.37127741803321 15.999 > 10 23 O 0.62872258196679 0.14983315888699 0.37127741803321 15.999 > 11 24 O 0.37127741803321 0.85016684111301 0.37127741803321 15.999 > 12 *25 Na 0.37762792899204 0.89671719387253 0.62237207100796 22.990 > 13 26 Na 0.89671719387253 0.37762792899204 0.62237207100796 22.990 > 14 27 Na 0.37762792899204 0.37762792899204 0.10328280612747 22.990 > 15 28 Na 0.87762792899204 0.60328280612747 0.87762792899204 22.990 > 16 29 Na 0.12237207100796 0.60328280612747 0.12237207100796 22.990 > 17 30 Na 0.12237207100796 0.39671719387253 0.87762792899204 22.990 > 18 31 Na 0.39671719387253 0.12237207100796 0.87762792899204 22.990 > 19 32 Na 0.60328280612747 0.12237207100796 0.12237207100796 22.990 > 20 33 Na 0.12237207100796 0.87762792899204 0.39671719387253 22.990 > 21 34 Na 0.87762792899204 0.12237207100796 0.39671719387253 22.990 > 22 35 Na 0.12237207100796 0.12237207100796 0.60328280612747 22.990 > 23 36 Na 0.60328280612747 0.87762792899204 0.87762792899204 22.990 > 24 37 Na 0.87762792899204 0.39671719387253 0.12237207100796 22.990 > 13 38 Na 0.39671719387253 0.87762792899204 0.12237207100796 22.990 > 14 39 Na 0.87762792899204 0.87762792899204 0.60328280612747 22.990 > 15 40 Na 0.37762792899204 0.10328280612747 0.37762792899204 22.990 > 16 41 Na 0.62237207100796 0.10328280612747 0.62237207100796 22.990 > 17 42 Na 0.62237207100796 0.89671719387253 0.37762792899204 22.990 > 18 43 Na 0.89671719387253 0.62237207100796 0.37762792899204 22.990 > 19 44 Na 0.10328280612747 0.62237207100796 0.62237207100796 22.990 > 20 45 Na 0.62237207100796 0.37762792899204 0.89671719387253 22.990 > 21 46 Na 0.37762792899204 0.62237207100796 0.89671719387253 22.990 > 22 47 Na 0.62237207100796 0.62237207100796 0.10328280612747 22.990 > 23 48 Na 0.10328280612747 0.37762792899204 0.37762792899204 22.990 > 24 *49 Sb 0.14311895793384 0.14311895793384 0.14311895793384 121.760 > 25 50 Sb 0.85688104206616 0.14311895793384 0.85688104206616 121.760 > 26 51 Sb 0.35688104206616 0.35688104206616 0.64311895793384 121.760 > 27 52 Sb 0.14311895793384 0.85688104206616 0.85688104206616 121.760 > 28 53 Sb 0.64311895793384 0.64311895793384 0.64311895793384 121.760 > 25 54 Sb 0.35688104206616 0.64311895793384 0.35688104206616 121.760 > 26 55 Sb 0.85688104206616 0.85688104206616 0.14311895793384 121.760 > 27 56 Sb 0.64311895793384 0.35688104206616 0.35688104206616 121.760 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.484573259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.484573259999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.484573259999999 Atomic positions (fractional): *1 O 0.37127741803321 0.37127741803321 0.85016684111301 15.999 > 1 2 O 0.37127741803321 0.14983315888699 0.62872258196679 15.999 > 2 3 O 0.14983315888699 0.37127741803321 0.62872258196679 15.999 > 3 4 O 0.35016684111301 0.87127741803321 0.87127741803321 15.999 > 4 5 O 0.87127741803321 0.12872258196679 0.64983315888699 15.999 > 5 6 O 0.12872258196679 0.87127741803321 0.64983315888699 15.999 > 6 7 O 0.12872258196679 0.12872258196679 0.35016684111301 15.999 > 7 8 O 0.35016684111301 0.12872258196679 0.12872258196679 15.999 > 8 9 O 0.12872258196679 0.35016684111301 0.12872258196679 15.999 > 9 10 O 0.64983315888699 0.12872258196679 0.87127741803321 15.999 > 10 11 O 0.12872258196679 0.64983315888699 0.87127741803321 15.999 > 11 12 O 0.87127741803321 0.35016684111301 0.87127741803321 15.999 > 12 13 O 0.87127741803321 0.87127741803321 0.35016684111301 15.999 > 1 14 O 0.87127741803321 0.64983315888699 0.12872258196679 15.999 > 2 15 O 0.64983315888699 0.87127741803321 0.12872258196679 15.999 > 3 16 O 0.85016684111301 0.37127741803321 0.37127741803321 15.999 > 4 17 O 0.37127741803321 0.62872258196679 0.14983315888699 15.999 > 5 18 O 0.62872258196679 0.37127741803321 0.14983315888699 15.999 > 6 19 O 0.62872258196679 0.62872258196679 0.85016684111301 15.999 > 7 20 O 0.85016684111301 0.62872258196679 0.62872258196679 15.999 > 8 21 O 0.62872258196679 0.85016684111301 0.62872258196679 15.999 > 9 22 O 0.14983315888699 0.62872258196679 0.37127741803321 15.999 > 10 23 O 0.62872258196679 0.14983315888699 0.37127741803321 15.999 > 11 24 O 0.37127741803321 0.85016684111301 0.37127741803321 15.999 > 12 *25 Na 0.37762792899204 0.89671719387253 0.62237207100796 22.990 > 13 26 Na 0.89671719387253 0.37762792899204 0.62237207100796 22.990 > 14 27 Na 0.37762792899204 0.37762792899204 0.10328280612747 22.990 > 15 28 Na 0.87762792899204 0.60328280612747 0.87762792899204 22.990 > 16 29 Na 0.12237207100796 0.60328280612747 0.12237207100796 22.990 > 17 30 Na 0.12237207100796 0.39671719387253 0.87762792899204 22.990 > 18 31 Na 0.39671719387253 0.12237207100796 0.87762792899204 22.990 > 19 32 Na 0.60328280612747 0.12237207100796 0.12237207100796 22.990 > 20 33 Na 0.12237207100796 0.87762792899204 0.39671719387253 22.990 > 21 34 Na 0.87762792899204 0.12237207100796 0.39671719387253 22.990 > 22 35 Na 0.12237207100796 0.12237207100796 0.60328280612747 22.990 > 23 36 Na 0.60328280612747 0.87762792899204 0.87762792899204 22.990 > 24 37 Na 0.87762792899204 0.39671719387253 0.12237207100796 22.990 > 13 38 Na 0.39671719387253 0.87762792899204 0.12237207100796 22.990 > 14 39 Na 0.87762792899204 0.87762792899204 0.60328280612747 22.990 > 15 40 Na 0.37762792899204 0.10328280612747 0.37762792899204 22.990 > 16 41 Na 0.62237207100796 0.10328280612747 0.62237207100796 22.990 > 17 42 Na 0.62237207100796 0.89671719387253 0.37762792899204 22.990 > 18 43 Na 0.89671719387253 0.62237207100796 0.37762792899204 22.990 > 19 44 Na 0.10328280612747 0.62237207100796 0.62237207100796 22.990 > 20 45 Na 0.62237207100796 0.37762792899204 0.89671719387253 22.990 > 21 46 Na 0.37762792899204 0.62237207100796 0.89671719387253 22.990 > 22 47 Na 0.62237207100796 0.62237207100796 0.10328280612747 22.990 > 23 48 Na 0.10328280612747 0.37762792899204 0.37762792899204 22.990 > 24 *49 Sb 0.14311895793384 0.14311895793384 0.14311895793384 121.760 > 25 50 Sb 0.85688104206616 0.14311895793384 0.85688104206616 121.760 > 26 51 Sb 0.35688104206616 0.35688104206616 0.64311895793384 121.760 > 27 52 Sb 0.14311895793384 0.85688104206616 0.85688104206616 121.760 > 28 53 Sb 0.64311895793384 0.64311895793384 0.64311895793384 121.760 > 25 54 Sb 0.35688104206616 0.64311895793384 0.35688104206616 121.760 > 26 55 Sb 0.85688104206616 0.85688104206616 0.14311895793384 121.760 > 27 56 Sb 0.64311895793384 0.35688104206616 0.35688104206616 121.760 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5045317 0.0000000 0.0000000 0.0000000 3.5045317 0.0000000 0.0000000 0.0000000 3.5045317 -------------------------- Born effective charges -------------------------- 1 O -1.2438515 -0.0717701 -0.0337770 -0.0717701 -1.2438515 -0.0337770 0.0930438 0.0930438 -2.7941287 2 O -1.2438515 0.0337770 0.0717701 -0.0930438 -2.7941287 0.0930438 0.0717701 -0.0337770 -1.2438515 3 O -2.7941287 -0.0930438 0.0930438 0.0337770 -1.2438515 0.0717701 -0.0337770 0.0717701 -1.2438515 4 O -2.7941287 0.0930438 0.0930438 -0.0337770 -1.2438515 -0.0717701 -0.0337770 -0.0717701 -1.2438515 5 O -1.2438515 0.0717701 0.0337770 0.0717701 -1.2438515 -0.0337770 -0.0930438 0.0930438 -2.7941287 6 O -1.2438515 0.0717701 -0.0337770 0.0717701 -1.2438515 0.0337770 0.0930438 -0.0930438 -2.7941287 7 O -1.2438515 -0.0717701 0.0337770 -0.0717701 -1.2438515 0.0337770 -0.0930438 -0.0930438 -2.7941287 8 O -2.7941287 -0.0930438 -0.0930438 0.0337770 -1.2438515 -0.0717701 0.0337770 -0.0717701 -1.2438515 9 O -1.2438515 0.0337770 -0.0717701 -0.0930438 -2.7941287 -0.0930438 -0.0717701 0.0337770 -1.2438515 10 O -2.7941287 0.0930438 -0.0930438 -0.0337770 -1.2438515 0.0717701 0.0337770 0.0717701 -1.2438515 11 O -1.2438515 -0.0337770 0.0717701 0.0930438 -2.7941287 -0.0930438 0.0717701 0.0337770 -1.2438515 12 O -1.2438515 -0.0337770 -0.0717701 0.0930438 -2.7941287 0.0930438 -0.0717701 -0.0337770 -1.2438515 13 Na 1.0365501 -0.0582161 -0.1530262 -0.1560445 1.1907699 0.1560445 -0.1530262 0.0582161 1.0365501 14 Na 1.1907699 -0.1560445 0.1560445 -0.0582161 1.0365501 -0.1530262 0.0582161 -0.1530262 1.0365501 15 Na 1.0365501 0.1530262 0.0582161 0.1530262 1.0365501 0.0582161 0.1560445 0.1560445 1.1907699 16 Na 1.0365501 0.0582161 0.1530262 0.1560445 1.1907699 0.1560445 0.1530262 0.0582161 1.0365501 17 Na 1.0365501 -0.0582161 0.1530262 -0.1560445 1.1907699 -0.1560445 0.1530262 -0.0582161 1.0365501 18 Na 1.0365501 0.0582161 -0.1530262 0.1560445 1.1907699 -0.1560445 -0.1530262 -0.0582161 1.0365501 19 Na 1.1907699 0.1560445 -0.1560445 0.0582161 1.0365501 -0.1530262 -0.0582161 -0.1530262 1.0365501 20 Na 1.1907699 -0.1560445 -0.1560445 -0.0582161 1.0365501 0.1530262 -0.0582161 0.1530262 1.0365501 21 Na 1.0365501 -0.1530262 0.0582161 -0.1530262 1.0365501 -0.0582161 0.1560445 -0.1560445 1.1907699 22 Na 1.0365501 -0.1530262 -0.0582161 -0.1530262 1.0365501 0.0582161 -0.1560445 0.1560445 1.1907699 23 Na 1.0365501 0.1530262 -0.0582161 0.1530262 1.0365501 -0.0582161 -0.1560445 -0.1560445 1.1907699 24 Na 1.1907699 0.1560445 0.1560445 0.0582161 1.0365501 0.1530262 0.0582161 0.1530262 1.0365501 25 Sb 2.0179614 0.1232623 0.1232623 0.1232623 2.0179614 0.1232623 0.1232623 0.1232623 2.0179614 26 Sb 2.0179614 -0.1232623 0.1232623 -0.1232623 2.0179614 -0.1232623 0.1232623 -0.1232623 2.0179614 27 Sb 2.0179614 0.1232623 -0.1232623 0.1232623 2.0179614 -0.1232623 -0.1232623 -0.1232623 2.0179614 28 Sb 2.0179614 -0.1232623 -0.1232623 -0.1232623 2.0179614 0.1232623 -0.1232623 0.1232623 2.0179614 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 8382/8382 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 338 Number of blocks in projector: 338 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 128 Use standard eigh solver. Tree of FC basis block matrices: - (338, 326), data: False |-- (128, 123), data: True |-- (210, 203), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.160 Solver_block: 160 / 160 - Time: 0.117 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.280 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 168/168 Permutation basis: 8382/8382 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 338 Number of blocks in projector: 338 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 128 Use standard eigh solver. Tree of FC basis block matrices: - (338, 326), data: False |-- (128, 123), data: True |-- (210, 203), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:40:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:40:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.742286630000000 4.742286630000000 4.742286630000000 b 4.742286630000000 -4.742286630000000 4.742286630000000 c 4.742286630000000 4.742286630000000 -4.742286630000000 Atomic positions (fractional): 1 O 0.22144425914622 0.22144425914622 0.74255483606641 15.999 2 O 0.77855574085378 0.00000000000000 0.52111057692020 15.999 3 O 0.00000000000000 0.77855574085378 0.52111057692020 15.999 4 O 0.74255483606641 0.22144425914622 0.22144425914622 15.999 5 O 0.77855574085378 0.52111057692020 0.00000000000000 15.999 6 O 0.52111057692020 0.77855574085378 0.00000000000000 15.999 7 O 0.47888942307980 0.47888942307980 0.25744516393359 15.999 8 O 0.25744516393359 0.47888942307980 0.47888942307980 15.999 9 O 0.47888942307980 0.25744516393359 0.47888942307980 15.999 10 O 0.00000000000000 0.52111057692020 0.77855574085378 15.999 11 O 0.52111057692020 0.00000000000000 0.77855574085378 15.999 12 O 0.22144425914622 0.74255483606641 0.22144425914622 15.999 13 Na 0.51908926488049 0.00000000000000 0.27434512286457 22.990 14 Na 0.00000000000000 0.51908926488049 0.27434512286457 22.990 15 Na 0.48091073511951 0.48091073511951 0.75525585798407 22.990 16 Na 0.48091073511951 0.75525585798407 0.48091073511951 22.990 17 Na 0.72565487713543 0.24474414201593 0.72565487713543 22.990 18 Na 0.27434512286457 0.00000000000000 0.51908926488049 22.990 19 Na 0.00000000000000 0.27434512286457 0.51908926488049 22.990 20 Na 0.24474414201593 0.72565487713543 0.72565487713543 22.990 21 Na 0.27434512286457 0.51908926488049 0.00000000000000 22.990 22 Na 0.51908926488049 0.27434512286457 0.00000000000000 22.990 23 Na 0.72565487713543 0.72565487713543 0.24474414201593 22.990 24 Na 0.75525585798407 0.48091073511951 0.48091073511951 22.990 25 Sb 0.28623791586768 0.28623791586768 0.28623791586768 121.760 26 Sb 0.00000000000000 0.71376208413232 0.00000000000000 121.760 27 Sb 0.00000000000000 0.00000000000000 0.71376208413232 121.760 28 Sb 0.71376208413232 0.00000000000000 0.00000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.484573259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.484573259999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.484573259999999 Atomic positions (fractional): 1 O 0.37127741803321 0.37127741803321 0.85016684111301 15.999 > 1 2 O 0.37127741803321 0.14983315888699 0.62872258196679 15.999 > 2 3 O 0.14983315888699 0.37127741803321 0.62872258196679 15.999 > 3 4 O 0.35016684111301 0.87127741803321 0.87127741803321 15.999 > 4 5 O 0.87127741803321 0.12872258196679 0.64983315888699 15.999 > 5 6 O 0.12872258196679 0.87127741803321 0.64983315888699 15.999 > 6 7 O 0.12872258196679 0.12872258196679 0.35016684111301 15.999 > 7 8 O 0.35016684111301 0.12872258196679 0.12872258196679 15.999 > 8 9 O 0.12872258196679 0.35016684111301 0.12872258196679 15.999 > 9 10 O 0.64983315888699 0.12872258196679 0.87127741803321 15.999 > 10 11 O 0.12872258196679 0.64983315888699 0.87127741803321 15.999 > 11 12 O 0.87127741803321 0.35016684111301 0.87127741803321 15.999 > 12 13 O 0.87127741803321 0.87127741803321 0.35016684111301 15.999 > 1 14 O 0.87127741803321 0.64983315888699 0.12872258196679 15.999 > 2 15 O 0.64983315888699 0.87127741803321 0.12872258196679 15.999 > 3 16 O 0.85016684111301 0.37127741803321 0.37127741803321 15.999 > 4 17 O 0.37127741803321 0.62872258196679 0.14983315888699 15.999 > 5 18 O 0.62872258196679 0.37127741803321 0.14983315888699 15.999 > 6 19 O 0.62872258196679 0.62872258196679 0.85016684111301 15.999 > 7 20 O 0.85016684111301 0.62872258196679 0.62872258196679 15.999 > 8 21 O 0.62872258196679 0.85016684111301 0.62872258196679 15.999 > 9 22 O 0.14983315888699 0.62872258196679 0.37127741803321 15.999 > 10 23 O 0.62872258196679 0.14983315888699 0.37127741803321 15.999 > 11 24 O 0.37127741803321 0.85016684111301 0.37127741803321 15.999 > 12 25 Na 0.37762792899204 0.89671719387253 0.62237207100796 22.990 > 25 26 Na 0.89671719387253 0.37762792899204 0.62237207100796 22.990 > 26 27 Na 0.37762792899204 0.37762792899204 0.10328280612747 22.990 > 27 28 Na 0.87762792899204 0.60328280612747 0.87762792899204 22.990 > 28 29 Na 0.12237207100796 0.60328280612747 0.12237207100796 22.990 > 29 30 Na 0.12237207100796 0.39671719387253 0.87762792899204 22.990 > 30 31 Na 0.39671719387253 0.12237207100796 0.87762792899204 22.990 > 31 32 Na 0.60328280612747 0.12237207100796 0.12237207100796 22.990 > 32 33 Na 0.12237207100796 0.87762792899204 0.39671719387253 22.990 > 33 34 Na 0.87762792899204 0.12237207100796 0.39671719387253 22.990 > 34 35 Na 0.12237207100796 0.12237207100796 0.60328280612747 22.990 > 35 36 Na 0.60328280612747 0.87762792899204 0.87762792899204 22.990 > 36 37 Na 0.87762792899204 0.39671719387253 0.12237207100796 22.990 > 25 38 Na 0.39671719387253 0.87762792899204 0.12237207100796 22.990 > 26 39 Na 0.87762792899204 0.87762792899204 0.60328280612747 22.990 > 27 40 Na 0.37762792899204 0.10328280612747 0.37762792899204 22.990 > 28 41 Na 0.62237207100796 0.10328280612747 0.62237207100796 22.990 > 29 42 Na 0.62237207100796 0.89671719387253 0.37762792899204 22.990 > 30 43 Na 0.89671719387253 0.62237207100796 0.37762792899204 22.990 > 31 44 Na 0.10328280612747 0.62237207100796 0.62237207100796 22.990 > 32 45 Na 0.62237207100796 0.37762792899204 0.89671719387253 22.990 > 33 46 Na 0.37762792899204 0.62237207100796 0.89671719387253 22.990 > 34 47 Na 0.62237207100796 0.62237207100796 0.10328280612747 22.990 > 35 48 Na 0.10328280612747 0.37762792899204 0.37762792899204 22.990 > 36 49 Sb 0.14311895793384 0.14311895793384 0.14311895793384 121.760 > 49 50 Sb 0.85688104206616 0.14311895793384 0.85688104206616 121.760 > 50 51 Sb 0.35688104206616 0.35688104206616 0.64311895793384 121.760 > 51 52 Sb 0.14311895793384 0.85688104206616 0.85688104206616 121.760 > 52 53 Sb 0.64311895793384 0.64311895793384 0.64311895793384 121.760 > 49 54 Sb 0.35688104206616 0.64311895793384 0.35688104206616 121.760 > 50 55 Sb 0.85688104206616 0.85688104206616 0.14311895793384 121.760 > 51 56 Sb 0.64311895793384 0.35688104206616 0.35688104206616 121.760 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5045317 0.0000000 0.0000000 0.0000000 3.5045317 0.0000000 0.0000000 0.0000000 3.5045317 -------------------------- Born effective charges -------------------------- 1 O -1.2438515 -0.0717701 -0.0337770 -0.0717701 -1.2438515 -0.0337770 0.0930438 0.0930438 -2.7941287 2 O -1.2438515 0.0337770 0.0717701 -0.0930438 -2.7941287 0.0930438 0.0717701 -0.0337770 -1.2438515 3 O -2.7941287 -0.0930438 0.0930438 0.0337770 -1.2438515 0.0717701 -0.0337770 0.0717701 -1.2438515 4 O -2.7941287 0.0930438 0.0930438 -0.0337770 -1.2438515 -0.0717701 -0.0337770 -0.0717701 -1.2438515 5 O -1.2438515 0.0717701 0.0337770 0.0717701 -1.2438515 -0.0337770 -0.0930438 0.0930438 -2.7941287 6 O -1.2438515 0.0717701 -0.0337770 0.0717701 -1.2438515 0.0337770 0.0930438 -0.0930438 -2.7941287 7 O -1.2438515 -0.0717701 0.0337770 -0.0717701 -1.2438515 0.0337770 -0.0930438 -0.0930438 -2.7941287 8 O -2.7941287 -0.0930438 -0.0930438 0.0337770 -1.2438515 -0.0717701 0.0337770 -0.0717701 -1.2438515 9 O -1.2438515 0.0337770 -0.0717701 -0.0930438 -2.7941287 -0.0930438 -0.0717701 0.0337770 -1.2438515 10 O -2.7941287 0.0930438 -0.0930438 -0.0337770 -1.2438515 0.0717701 0.0337770 0.0717701 -1.2438515 11 O -1.2438515 -0.0337770 0.0717701 0.0930438 -2.7941287 -0.0930438 0.0717701 0.0337770 -1.2438515 12 O -1.2438515 -0.0337770 -0.0717701 0.0930438 -2.7941287 0.0930438 -0.0717701 -0.0337770 -1.2438515 13 Na 1.0365501 -0.0582161 -0.1530262 -0.1560445 1.1907699 0.1560445 -0.1530262 0.0582161 1.0365501 14 Na 1.1907699 -0.1560445 0.1560445 -0.0582161 1.0365501 -0.1530262 0.0582161 -0.1530262 1.0365501 15 Na 1.0365501 0.1530262 0.0582161 0.1530262 1.0365501 0.0582161 0.1560445 0.1560445 1.1907699 16 Na 1.0365501 0.0582161 0.1530262 0.1560445 1.1907699 0.1560445 0.1530262 0.0582161 1.0365501 17 Na 1.0365501 -0.0582161 0.1530262 -0.1560445 1.1907699 -0.1560445 0.1530262 -0.0582161 1.0365501 18 Na 1.0365501 0.0582161 -0.1530262 0.1560445 1.1907699 -0.1560445 -0.1530262 -0.0582161 1.0365501 19 Na 1.1907699 0.1560445 -0.1560445 0.0582161 1.0365501 -0.1530262 -0.0582161 -0.1530262 1.0365501 20 Na 1.1907699 -0.1560445 -0.1560445 -0.0582161 1.0365501 0.1530262 -0.0582161 0.1530262 1.0365501 21 Na 1.0365501 -0.1530262 0.0582161 -0.1530262 1.0365501 -0.0582161 0.1560445 -0.1560445 1.1907699 22 Na 1.0365501 -0.1530262 -0.0582161 -0.1530262 1.0365501 0.0582161 -0.1560445 0.1560445 1.1907699 23 Na 1.0365501 0.1530262 -0.0582161 0.1530262 1.0365501 -0.0582161 -0.1560445 -0.1560445 1.1907699 24 Na 1.1907699 0.1560445 0.1560445 0.0582161 1.0365501 0.1530262 0.0582161 0.1530262 1.0365501 25 Sb 2.0179614 0.1232623 0.1232623 0.1232623 2.0179614 0.1232623 0.1232623 0.1232623 2.0179614 26 Sb 2.0179614 -0.1232623 0.1232623 -0.1232623 2.0179614 -0.1232623 0.1232623 -0.1232623 2.0179614 27 Sb 2.0179614 0.1232623 -0.1232623 0.1232623 2.0179614 -0.1232623 -0.1232623 -0.1232623 2.0179614 28 Sb 2.0179614 -0.1232623 -0.1232623 -0.1232623 2.0179614 0.1232623 -0.1232623 0.1232623 2.0179614 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:40:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:40:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.742286630000000 4.742286630000000 4.742286630000000 b 4.742286630000000 -4.742286630000000 4.742286630000000 c 4.742286630000000 4.742286630000000 -4.742286630000000 Atomic positions (fractional): 1 O 0.22144425914622 0.22144425914622 0.74255483606641 15.999 2 O 0.77855574085378 0.00000000000000 0.52111057692020 15.999 3 O 0.00000000000000 0.77855574085378 0.52111057692020 15.999 4 O 0.74255483606641 0.22144425914622 0.22144425914622 15.999 5 O 0.77855574085378 0.52111057692020 0.00000000000000 15.999 6 O 0.52111057692020 0.77855574085378 0.00000000000000 15.999 7 O 0.47888942307980 0.47888942307980 0.25744516393359 15.999 8 O 0.25744516393359 0.47888942307980 0.47888942307980 15.999 9 O 0.47888942307980 0.25744516393359 0.47888942307980 15.999 10 O 0.00000000000000 0.52111057692020 0.77855574085378 15.999 11 O 0.52111057692020 0.00000000000000 0.77855574085378 15.999 12 O 0.22144425914622 0.74255483606641 0.22144425914622 15.999 13 Na 0.51908926488049 0.00000000000000 0.27434512286457 22.990 14 Na 0.00000000000000 0.51908926488049 0.27434512286457 22.990 15 Na 0.48091073511951 0.48091073511951 0.75525585798407 22.990 16 Na 0.48091073511951 0.75525585798407 0.48091073511951 22.990 17 Na 0.72565487713543 0.24474414201593 0.72565487713543 22.990 18 Na 0.27434512286457 0.00000000000000 0.51908926488049 22.990 19 Na 0.00000000000000 0.27434512286457 0.51908926488049 22.990 20 Na 0.24474414201593 0.72565487713543 0.72565487713543 22.990 21 Na 0.27434512286457 0.51908926488049 0.00000000000000 22.990 22 Na 0.51908926488049 0.27434512286457 0.00000000000000 22.990 23 Na 0.72565487713543 0.72565487713543 0.24474414201593 22.990 24 Na 0.75525585798407 0.48091073511951 0.48091073511951 22.990 25 Sb 0.28623791586768 0.28623791586768 0.28623791586768 121.760 26 Sb 0.00000000000000 0.71376208413232 0.00000000000000 121.760 27 Sb 0.00000000000000 0.00000000000000 0.71376208413232 121.760 28 Sb 0.71376208413232 0.00000000000000 0.00000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.484573259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.484573259999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.484573259999999 Atomic positions (fractional): 1 O 0.37127741803321 0.37127741803321 0.85016684111301 15.999 > 1 2 O 0.37127741803321 0.14983315888699 0.62872258196679 15.999 > 2 3 O 0.14983315888699 0.37127741803321 0.62872258196679 15.999 > 3 4 O 0.35016684111301 0.87127741803321 0.87127741803321 15.999 > 4 5 O 0.87127741803321 0.12872258196679 0.64983315888699 15.999 > 5 6 O 0.12872258196679 0.87127741803321 0.64983315888699 15.999 > 6 7 O 0.12872258196679 0.12872258196679 0.35016684111301 15.999 > 7 8 O 0.35016684111301 0.12872258196679 0.12872258196679 15.999 > 8 9 O 0.12872258196679 0.35016684111301 0.12872258196679 15.999 > 9 10 O 0.64983315888699 0.12872258196679 0.87127741803321 15.999 > 10 11 O 0.12872258196679 0.64983315888699 0.87127741803321 15.999 > 11 12 O 0.87127741803321 0.35016684111301 0.87127741803321 15.999 > 12 13 O 0.87127741803321 0.87127741803321 0.35016684111301 15.999 > 1 14 O 0.87127741803321 0.64983315888699 0.12872258196679 15.999 > 2 15 O 0.64983315888699 0.87127741803321 0.12872258196679 15.999 > 3 16 O 0.85016684111301 0.37127741803321 0.37127741803321 15.999 > 4 17 O 0.37127741803321 0.62872258196679 0.14983315888699 15.999 > 5 18 O 0.62872258196679 0.37127741803321 0.14983315888699 15.999 > 6 19 O 0.62872258196679 0.62872258196679 0.85016684111301 15.999 > 7 20 O 0.85016684111301 0.62872258196679 0.62872258196679 15.999 > 8 21 O 0.62872258196679 0.85016684111301 0.62872258196679 15.999 > 9 22 O 0.14983315888699 0.62872258196679 0.37127741803321 15.999 > 10 23 O 0.62872258196679 0.14983315888699 0.37127741803321 15.999 > 11 24 O 0.37127741803321 0.85016684111301 0.37127741803321 15.999 > 12 25 Na 0.37762792899204 0.89671719387253 0.62237207100796 22.990 > 25 26 Na 0.89671719387253 0.37762792899204 0.62237207100796 22.990 > 26 27 Na 0.37762792899204 0.37762792899204 0.10328280612747 22.990 > 27 28 Na 0.87762792899204 0.60328280612747 0.87762792899204 22.990 > 28 29 Na 0.12237207100796 0.60328280612747 0.12237207100796 22.990 > 29 30 Na 0.12237207100796 0.39671719387253 0.87762792899204 22.990 > 30 31 Na 0.39671719387253 0.12237207100796 0.87762792899204 22.990 > 31 32 Na 0.60328280612747 0.12237207100796 0.12237207100796 22.990 > 32 33 Na 0.12237207100796 0.87762792899204 0.39671719387253 22.990 > 33 34 Na 0.87762792899204 0.12237207100796 0.39671719387253 22.990 > 34 35 Na 0.12237207100796 0.12237207100796 0.60328280612747 22.990 > 35 36 Na 0.60328280612747 0.87762792899204 0.87762792899204 22.990 > 36 37 Na 0.87762792899204 0.39671719387253 0.12237207100796 22.990 > 25 38 Na 0.39671719387253 0.87762792899204 0.12237207100796 22.990 > 26 39 Na 0.87762792899204 0.87762792899204 0.60328280612747 22.990 > 27 40 Na 0.37762792899204 0.10328280612747 0.37762792899204 22.990 > 28 41 Na 0.62237207100796 0.10328280612747 0.62237207100796 22.990 > 29 42 Na 0.62237207100796 0.89671719387253 0.37762792899204 22.990 > 30 43 Na 0.89671719387253 0.62237207100796 0.37762792899204 22.990 > 31 44 Na 0.10328280612747 0.62237207100796 0.62237207100796 22.990 > 32 45 Na 0.62237207100796 0.37762792899204 0.89671719387253 22.990 > 33 46 Na 0.37762792899204 0.62237207100796 0.89671719387253 22.990 > 34 47 Na 0.62237207100796 0.62237207100796 0.10328280612747 22.990 > 35 48 Na 0.10328280612747 0.37762792899204 0.37762792899204 22.990 > 36 49 Sb 0.14311895793384 0.14311895793384 0.14311895793384 121.760 > 49 50 Sb 0.85688104206616 0.14311895793384 0.85688104206616 121.760 > 50 51 Sb 0.35688104206616 0.35688104206616 0.64311895793384 121.760 > 51 52 Sb 0.14311895793384 0.85688104206616 0.85688104206616 121.760 > 52 53 Sb 0.64311895793384 0.64311895793384 0.64311895793384 121.760 > 49 54 Sb 0.35688104206616 0.64311895793384 0.35688104206616 121.760 > 50 55 Sb 0.85688104206616 0.85688104206616 0.14311895793384 121.760 > 51 56 Sb 0.64311895793384 0.35688104206616 0.35688104206616 121.760 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5045317 0.0000000 0.0000000 0.0000000 3.5045317 0.0000000 0.0000000 0.0000000 3.5045317 -------------------------- Born effective charges -------------------------- 1 O -1.2438515 -0.0717701 -0.0337770 -0.0717701 -1.2438515 -0.0337770 0.0930438 0.0930438 -2.7941287 2 O -1.2438515 0.0337770 0.0717701 -0.0930438 -2.7941287 0.0930438 0.0717701 -0.0337770 -1.2438515 3 O -2.7941287 -0.0930438 0.0930438 0.0337770 -1.2438515 0.0717701 -0.0337770 0.0717701 -1.2438515 4 O -2.7941287 0.0930438 0.0930438 -0.0337770 -1.2438515 -0.0717701 -0.0337770 -0.0717701 -1.2438515 5 O -1.2438515 0.0717701 0.0337770 0.0717701 -1.2438515 -0.0337770 -0.0930438 0.0930438 -2.7941287 6 O -1.2438515 0.0717701 -0.0337770 0.0717701 -1.2438515 0.0337770 0.0930438 -0.0930438 -2.7941287 7 O -1.2438515 -0.0717701 0.0337770 -0.0717701 -1.2438515 0.0337770 -0.0930438 -0.0930438 -2.7941287 8 O -2.7941287 -0.0930438 -0.0930438 0.0337770 -1.2438515 -0.0717701 0.0337770 -0.0717701 -1.2438515 9 O -1.2438515 0.0337770 -0.0717701 -0.0930438 -2.7941287 -0.0930438 -0.0717701 0.0337770 -1.2438515 10 O -2.7941287 0.0930438 -0.0930438 -0.0337770 -1.2438515 0.0717701 0.0337770 0.0717701 -1.2438515 11 O -1.2438515 -0.0337770 0.0717701 0.0930438 -2.7941287 -0.0930438 0.0717701 0.0337770 -1.2438515 12 O -1.2438515 -0.0337770 -0.0717701 0.0930438 -2.7941287 0.0930438 -0.0717701 -0.0337770 -1.2438515 13 Na 1.0365501 -0.0582161 -0.1530262 -0.1560445 1.1907699 0.1560445 -0.1530262 0.0582161 1.0365501 14 Na 1.1907699 -0.1560445 0.1560445 -0.0582161 1.0365501 -0.1530262 0.0582161 -0.1530262 1.0365501 15 Na 1.0365501 0.1530262 0.0582161 0.1530262 1.0365501 0.0582161 0.1560445 0.1560445 1.1907699 16 Na 1.0365501 0.0582161 0.1530262 0.1560445 1.1907699 0.1560445 0.1530262 0.0582161 1.0365501 17 Na 1.0365501 -0.0582161 0.1530262 -0.1560445 1.1907699 -0.1560445 0.1530262 -0.0582161 1.0365501 18 Na 1.0365501 0.0582161 -0.1530262 0.1560445 1.1907699 -0.1560445 -0.1530262 -0.0582161 1.0365501 19 Na 1.1907699 0.1560445 -0.1560445 0.0582161 1.0365501 -0.1530262 -0.0582161 -0.1530262 1.0365501 20 Na 1.1907699 -0.1560445 -0.1560445 -0.0582161 1.0365501 0.1530262 -0.0582161 0.1530262 1.0365501 21 Na 1.0365501 -0.1530262 0.0582161 -0.1530262 1.0365501 -0.0582161 0.1560445 -0.1560445 1.1907699 22 Na 1.0365501 -0.1530262 -0.0582161 -0.1530262 1.0365501 0.0582161 -0.1560445 0.1560445 1.1907699 23 Na 1.0365501 0.1530262 -0.0582161 0.1530262 1.0365501 -0.0582161 -0.1560445 -0.1560445 1.1907699 24 Na 1.1907699 0.1560445 0.1560445 0.0582161 1.0365501 0.1530262 0.0582161 0.1530262 1.0365501 25 Sb 2.0179614 0.1232623 0.1232623 0.1232623 2.0179614 0.1232623 0.1232623 0.1232623 2.0179614 26 Sb 2.0179614 -0.1232623 0.1232623 -0.1232623 2.0179614 -0.1232623 0.1232623 -0.1232623 2.0179614 27 Sb 2.0179614 0.1232623 -0.1232623 0.1232623 2.0179614 -0.1232623 -0.1232623 -0.1232623 2.0179614 28 Sb 2.0179614 -0.1232623 -0.1232623 -0.1232623 2.0179614 0.1232623 -0.1232623 0.1232623 2.0179614 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 7 7 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: 0.55, Number of G-points: 321, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 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 2.609 ( 0.000 0.000 0.000) 0.000 2.609 ( -0.000 -0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 -0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 2.952 ( -0.000 0.000 0.000) 0.000 3.060 ( 0.000 0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.219 ( -0.000 -0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 -0.000 0.000) 0.000 4.772 ( 0.000 0.000 0.000) 0.000 4.772 ( 0.000 0.000 0.000) 0.000 4.772 ( 0.000 -0.000 0.000) 0.000 4.892 ( 0.000 0.000 0.000) 0.000 4.893 ( 0.000 0.000 0.000) 0.000 4.893 ( 0.000 0.000 0.000) 0.000 4.893 ( -0.000 -0.000 0.000) 0.000 5.008 ( 0.000 -0.000 0.000) 0.000 5.008 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 -0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 -0.000 0.000) 0.000 5.575 ( 0.000 0.000 0.000) 0.000 5.575 ( 0.000 0.000 0.000) 0.000 5.575 ( 0.000 -0.000 0.000) 0.000 5.683 ( 0.000 0.000 0.000) 0.000 5.997 ( 0.000 0.000 0.000) 0.000 5.997 ( -0.000 -0.000 0.000) 0.000 5.997 ( 0.000 0.000 0.000) 0.000 6.139 ( 0.000 -0.000 0.000) 0.000 6.139 ( 0.000 0.000 0.000) 0.000 6.139 ( -0.000 0.000 0.000) 0.000 6.471 ( 0.000 0.000 0.000) 0.000 6.768 ( 0.000 -0.000 0.000) 0.000 6.768 ( 0.000 0.000 0.000) 0.000 6.768 ( 0.000 0.000 0.000) 0.000 6.926 ( -0.000 -0.000 0.000) 0.000 6.926 ( -0.000 -0.000 0.000) 0.000 7.354 ( -0.000 0.000 0.000) 0.000 7.354 ( 0.000 0.000 0.000) 0.000 7.354 ( 0.000 0.000 0.000) 0.000 7.564 ( 0.000 -0.000 0.000) 0.000 7.564 ( 0.000 0.000 0.000) 0.000 7.657 ( -0.000 0.000 0.000) 0.000 7.657 ( 0.000 0.000 0.000) 0.000 7.657 ( 0.000 0.000 0.000) 0.000 7.823 ( 0.000 0.000 0.000) 0.000 7.893 ( 0.000 0.000 0.000) 0.000 7.893 ( 0.000 0.000 0.000) 0.000 7.893 ( -0.000 -0.000 0.000) 0.000 8.120 ( 0.000 0.000 0.000) 0.000 8.120 ( 0.000 0.000 0.000) 0.000 9.588 ( -0.000 -0.000 0.000) 0.000 9.588 ( 0.000 0.000 0.000) 0.000 9.588 ( 0.000 -0.000 0.000) 0.000 9.965 ( 0.000 0.000 0.000) 0.000 9.965 ( -0.000 -0.000 0.000) 0.000 10.254 ( 0.000 0.000 0.000) 0.000 10.254 ( 0.000 0.000 0.000) 0.000 10.254 ( -0.000 -0.000 0.000) 0.000 10.404 ( 0.000 0.000 0.000) 0.000 10.620 ( 0.000 0.000 0.000) 0.000 10.620 ( -0.000 -0.000 0.000) 0.000 10.620 ( 0.000 -0.000 0.000) 0.000 17.199 ( 0.000 0.000 0.000) 0.000 17.199 ( 0.000 0.000 0.000) 0.000 17.199 ( 0.000 -0.000 0.000) 0.000 17.951 ( 0.000 -0.000 0.000) 0.000 17.951 ( 0.000 0.000 0.000) 0.000 17.951 ( -0.000 0.000 0.000) 0.000 18.116 ( -0.000 0.000 0.000) 0.000 18.116 ( 0.000 0.000 0.000) 0.000 18.564 ( 0.000 -0.000 0.000) 0.000 18.564 ( 0.000 -0.000 0.000) 0.000 18.564 ( 0.000 0.000 0.000) 0.000 19.807 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 0.000 18.174 18.174) 25.701 0.589 ( 0.000 19.436 19.436) 27.487 0.977 ( 0.000 31.266 31.266) 44.217 2.581 ( 0.000 -2.726 -2.726) 3.855 2.596 ( 0.000 -1.108 -1.108) 1.566 2.622 ( 0.000 -0.218 -0.218) 0.309 2.851 ( 0.000 -4.341 -4.341) 6.139 2.869 ( 0.000 -2.980 -2.980) 4.215 2.869 ( 0.000 -2.317 -2.317) 3.277 2.917 ( 0.000 -2.533 -2.533) 3.582 2.926 ( 0.000 -1.238 -1.238) 1.751 3.074 ( 0.000 0.637 0.637) 0.900 4.136 ( 0.000 -5.194 -5.194) 7.345 4.158 ( 0.000 -3.370 -3.370) 4.766 4.173 ( 0.000 -3.430 -3.430) 4.851 4.330 ( 0.000 0.601 0.601) 0.849 4.357 ( 0.000 2.625 2.625) 3.713 4.473 ( 0.000 -0.009 -0.009) 0.013 4.626 ( 0.000 -5.533 -5.533) 7.825 4.627 ( 0.000 -6.219 -6.219) 8.794 4.690 ( 0.000 -3.282 -3.282) 4.642 4.889 ( 0.000 -2.468 -2.468) 3.491 4.917 ( 0.000 0.901 0.901) 1.274 4.929 ( 0.000 0.874 0.874) 1.235 4.943 ( 0.000 1.043 1.043) 1.476 5.010 ( 0.000 0.413 0.413) 0.584 5.088 ( 0.000 3.697 3.697) 5.229 5.366 ( 0.000 -4.490 -4.490) 6.350 5.382 ( 0.000 -3.329 -3.329) 4.708 5.540 ( 0.000 -0.767 -0.767) 1.085 5.642 ( 0.000 -2.224 -2.224) 3.145 5.662 ( 0.000 4.107 4.107) 5.808 5.678 ( 0.000 6.790 6.790) 9.602 5.723 ( 0.000 8.790 8.790) 12.431 6.015 ( 0.000 -0.037 -0.037) 0.053 6.036 ( 0.000 0.930 0.930) 1.316 6.036 ( 0.000 2.478 2.478) 3.504 6.144 ( 0.000 2.288 2.288) 3.236 6.212 ( 0.000 5.257 5.257) 7.434 6.281 ( 0.000 2.064 2.064) 2.919 6.507 ( 0.000 2.425 2.425) 3.430 6.620 ( 0.000 -4.954 -4.954) 7.006 6.775 ( 0.000 1.209 1.209) 1.710 6.846 ( 0.000 4.465 4.465) 6.315 7.047 ( 0.000 5.138 5.138) 7.267 7.071 ( 0.000 4.841 4.841) 6.846 7.273 ( 0.000 -3.661 -3.661) 5.178 7.274 ( 0.000 -4.167 -4.167) 5.893 7.333 ( 0.000 -2.735 -2.735) 3.868 7.512 ( 0.000 -2.857 -2.857) 4.040 7.573 ( 0.000 -0.323 -0.323) 0.457 7.685 ( 0.000 -0.106 -0.106) 0.150 7.697 ( 0.000 2.246 2.246) 3.176 7.810 ( 0.000 -0.617 -0.617) 0.872 7.842 ( 0.000 -3.265 -3.265) 4.618 7.864 ( 0.000 -1.471 -1.471) 2.081 7.872 ( 0.000 -1.239 -1.239) 1.752 8.094 ( 0.000 -1.149 -1.149) 1.625 8.095 ( 0.000 -1.529 -1.529) 2.163 8.178 ( 0.000 -0.845 -0.845) 1.196 9.580 ( 0.000 -0.520 -0.520) 0.736 9.613 ( 0.000 1.496 1.496) 2.115 9.927 ( 0.000 -2.198 -2.198) 3.109 9.991 ( 0.000 1.603 1.603) 2.267 10.066 ( 0.000 -6.120 -6.120) 8.654 10.228 ( 0.000 -1.531 -1.531) 2.166 10.229 ( 0.000 -1.444 -1.444) 2.042 10.244 ( 0.000 -0.490 -0.490) 0.693 10.540 ( 0.000 5.852 5.852) 8.276 10.658 ( 0.000 2.239 2.239) 3.167 10.663 ( 0.000 2.443 2.443) 3.454 11.088 ( 0.000 -0.512 -0.512) 0.724 17.188 ( 0.000 -0.689 -0.689) 0.974 17.194 ( 0.000 -0.359 -0.359) 0.508 17.719 ( 0.000 -9.327 -9.327) 13.190 17.814 ( 0.000 -6.904 -6.904) 9.764 17.890 ( 0.000 -3.323 -3.323) 4.699 18.126 ( 0.000 0.476 0.476) 0.673 18.188 ( 0.000 3.126 3.126) 4.422 18.296 ( 0.000 5.378 5.378) 7.606 18.610 ( 0.000 3.661 3.661) 5.177 18.633 ( 0.000 3.726 3.726) 5.270 19.498 ( 0.000 -0.750 -0.750) 1.060 19.806 ( 0.000 -0.040 -0.040) 0.056 ======================= Grid point 2 (3/20) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 0.000 17.350 17.350) 24.536 1.165 ( 0.000 18.680 18.680) 26.418 1.840 ( 0.000 25.047 25.047) 35.422 2.411 ( 0.000 -7.779 -7.779) 11.002 2.504 ( 0.000 -8.005 -8.005) 11.321 2.506 ( 0.000 -5.660 -5.660) 8.005 2.704 ( 0.000 -4.857 -4.857) 6.869 2.782 ( 0.000 -2.194 -2.194) 3.103 2.809 ( 0.000 -2.395 -2.395) 3.387 2.867 ( 0.000 0.620 0.620) 0.877 2.933 ( 0.000 1.715 1.715) 2.425 3.082 ( 0.000 -0.363 -0.363) 0.514 3.936 ( 0.000 -7.115 -7.115) 10.062 4.014 ( 0.000 -6.306 -6.306) 8.918 4.050 ( 0.000 -3.375 -3.375) 4.773 4.336 ( 0.000 -0.155 -0.155) 0.220 4.385 ( 0.000 -0.760 -0.760) 1.074 4.480 ( 0.000 -3.367 -3.367) 4.762 4.484 ( 0.000 -1.603 -1.603) 2.267 4.573 ( 0.000 3.913 3.913) 5.534 4.577 ( 0.000 -4.306 -4.306) 6.090 4.814 ( 0.000 -1.370 -1.370) 1.937 4.935 ( 0.000 -0.087 -0.087) 0.123 4.943 ( 0.000 -0.585 -0.585) 0.827 4.944 ( 0.000 0.412 0.412) 0.583 5.009 ( 0.000 -0.480 -0.480) 0.679 5.170 ( 0.000 1.233 1.233) 1.744 5.223 ( 0.000 -4.680 -4.680) 6.618 5.304 ( 0.000 -1.732 -1.732) 2.449 5.521 ( 0.000 -0.490 -0.490) 0.693 5.567 ( 0.000 -2.293 -2.293) 3.243 5.738 ( 0.000 0.811 0.811) 1.147 5.891 ( 0.000 2.467 2.467) 3.489 6.028 ( 0.000 0.572 0.572) 0.809 6.039 ( 0.000 6.767 6.767) 9.571 6.060 ( 0.000 10.974 10.974) 15.520 6.193 ( 0.000 6.951 6.951) 9.830 6.267 ( 0.000 4.691 4.691) 6.633 6.330 ( 0.000 1.385 1.385) 1.959 6.409 ( 0.000 6.583 6.583) 9.310 6.583 ( 0.000 2.821 2.821) 3.989 6.614 ( 0.000 4.444 4.444) 6.285 6.836 ( 0.000 2.087 2.087) 2.952 6.974 ( 0.000 1.282 1.282) 1.813 7.041 ( 0.000 -1.572 -1.572) 2.223 7.058 ( 0.000 -5.769 -5.769) 8.159 7.210 ( 0.000 -1.112 -1.112) 1.573 7.242 ( 0.000 -1.940 -1.940) 2.743 7.278 ( 0.000 0.894 0.894) 1.265 7.416 ( 0.000 -2.911 -2.911) 4.116 7.534 ( 0.000 -2.414 -2.414) 3.414 7.600 ( 0.000 -3.931 -3.931) 5.560 7.705 ( 0.000 -5.676 -5.676) 8.027 7.707 ( 0.000 -2.022 -2.022) 2.859 7.821 ( 0.000 0.870 0.870) 1.230 7.824 ( 0.000 -1.322 -1.322) 1.870 7.837 ( 0.000 -0.433 -0.433) 0.612 8.048 ( 0.000 -0.964 -0.964) 1.363 8.089 ( 0.000 0.941 0.941) 1.330 8.143 ( 0.000 -1.339 -1.339) 1.893 9.560 ( 0.000 -0.643 -0.643) 0.909 9.665 ( 0.000 1.734 1.734) 2.452 9.866 ( 0.000 -1.679 -1.679) 2.374 9.895 ( 0.000 -4.738 -4.738) 6.701 10.044 ( 0.000 1.445 1.445) 2.043 10.172 ( 0.000 -1.966 -1.966) 2.781 10.178 ( 0.000 -1.795 -1.795) 2.539 10.242 ( 0.000 0.639 0.639) 0.903 10.692 ( 0.000 3.855 3.855) 5.451 10.738 ( 0.000 2.824 2.824) 3.993 10.742 ( 0.000 2.492 2.492) 3.525 11.067 ( 0.000 -0.877 -0.877) 1.240 17.166 ( 0.000 -0.572 -0.572) 0.809 17.174 ( 0.000 -1.035 -1.035) 1.464 17.466 ( 0.000 -7.091 -7.091) 10.028 17.612 ( 0.000 -5.655 -5.655) 7.997 17.785 ( 0.000 -3.330 -3.330) 4.709 18.142 ( 0.000 0.457 0.457) 0.647 18.271 ( 0.000 2.264 2.264) 3.201 18.375 ( 0.000 0.730 0.730) 1.033 18.741 ( 0.000 3.014 3.014) 4.263 18.776 ( 0.000 6.190 6.190) 8.754 19.465 ( 0.000 -1.359 -1.359) 1.922 19.806 ( 0.000 0.071 0.071) 0.100 ======================= Grid point 3 (4/20) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 0.000 11.703 11.703) 16.550 1.703 ( 0.000 16.711 16.711) 23.634 2.167 ( 0.000 -12.959 -12.959) 18.327 2.205 ( 0.000 -4.288 -4.288) 6.064 2.268 ( 0.000 -8.152 -8.152) 11.529 2.409 ( 0.000 10.269 10.269) 14.522 2.576 ( 0.000 -3.607 -3.607) 5.101 2.763 ( 0.000 -0.641 -0.641) 0.906 2.785 ( 0.000 2.947 2.947) 4.167 2.901 ( 0.000 0.889 0.889) 1.257 2.983 ( 0.000 1.121 1.121) 1.585 3.036 ( 0.000 -2.703 -2.703) 3.823 3.771 ( 0.000 -3.064 -3.064) 4.333 3.860 ( 0.000 -3.007 -3.007) 4.252 3.975 ( 0.000 -1.373 -1.373) 1.942 4.321 ( 0.000 -0.688 -0.688) 0.973 4.361 ( 0.000 -0.656 -0.656) 0.928 4.415 ( 0.000 -0.962 -0.962) 1.361 4.426 ( 0.000 -1.310 -1.310) 1.853 4.479 ( 0.000 -1.629 -1.629) 2.304 4.725 ( 0.000 4.612 4.612) 6.523 4.800 ( 0.000 0.004 0.004) 0.005 4.895 ( 0.000 -2.210 -2.210) 3.125 4.926 ( 0.000 -0.354 -0.354) 0.501 4.976 ( 0.000 1.411 1.411) 1.996 4.993 ( 0.000 -0.379 -0.379) 0.537 5.099 ( 0.000 -3.074 -3.074) 4.347 5.169 ( 0.000 -0.634 -0.634) 0.896 5.273 ( 0.000 -0.462 -0.462) 0.654 5.465 ( 0.000 -1.881 -1.881) 2.660 5.558 ( 0.000 0.554 0.554) 0.784 5.741 ( 0.000 -0.137 -0.137) 0.194 5.883 ( 0.000 -0.597 -0.597) 0.844 6.028 ( 0.000 0.299 0.299) 0.423 6.285 ( 0.000 1.567 1.567) 2.216 6.310 ( 0.000 6.252 6.252) 8.841 6.373 ( 0.000 4.017 4.017) 5.681 6.405 ( 0.000 4.658 4.658) 6.587 6.494 ( 0.000 8.771 8.771) 12.403 6.564 ( 0.000 4.578 4.578) 6.474 6.717 ( 0.000 0.765 0.765) 1.082 6.724 ( 0.000 3.961 3.961) 5.602 6.792 ( 0.000 -3.746 -3.746) 5.298 6.841 ( 0.000 -7.616 -7.616) 10.771 6.990 ( 0.000 4.023 4.023) 5.690 7.093 ( 0.000 0.994 0.994) 1.406 7.108 ( 0.000 -3.668 -3.668) 5.187 7.204 ( 0.000 -5.613 -5.613) 7.938 7.241 ( 0.000 0.665 0.665) 0.940 7.333 ( 0.000 0.349 0.349) 0.494 7.428 ( 0.000 -3.637 -3.637) 5.144 7.504 ( 0.000 -5.494 -5.494) 7.770 7.588 ( 0.000 0.408 0.408) 0.576 7.638 ( 0.000 -1.613 -1.613) 2.282 7.790 ( 0.000 -0.661 -0.661) 0.935 7.826 ( 0.000 0.414 0.414) 0.585 7.843 ( 0.000 -0.261 -0.261) 0.369 8.058 ( 0.000 1.258 1.258) 1.780 8.102 ( 0.000 -1.364 -1.364) 1.928 8.124 ( 0.000 0.828 0.828) 1.171 9.552 ( 0.000 0.054 0.054) 0.076 9.707 ( 0.000 0.852 0.852) 1.204 9.769 ( 0.000 -2.459 -2.459) 3.477 9.856 ( 0.000 -0.009 -0.009) 0.013 10.068 ( 0.000 0.285 0.285) 0.403 10.123 ( 0.000 -1.029 -1.029) 1.455 10.133 ( 0.000 -0.939 -0.939) 1.328 10.272 ( 0.000 0.833 0.833) 1.177 10.766 ( 0.000 1.187 1.187) 1.679 10.797 ( 0.000 0.999 0.999) 1.413 10.810 ( 0.000 1.506 1.506) 2.129 11.042 ( 0.000 -0.596 -0.596) 0.842 17.139 ( 0.000 -0.919 -0.919) 1.299 17.161 ( 0.000 0.182 0.182) 0.258 17.309 ( 0.000 -3.032 -3.032) 4.288 17.502 ( 0.000 -1.647 -1.647) 2.329 17.708 ( 0.000 -1.450 -1.450) 2.051 18.151 ( 0.000 0.141 0.141) 0.199 18.318 ( 0.000 0.817 0.817) 1.155 18.382 ( 0.000 0.007 0.007) 0.010 18.804 ( 0.000 1.056 1.056) 1.493 18.923 ( 0.000 2.845 2.845) 4.023 19.427 ( 0.000 -0.910 -0.910) 1.287 19.809 ( 0.000 0.079 0.079) 0.112 ======================= Grid point 8 (5/20) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 9.214 9.214 22.353) 25.874 0.972 ( 9.285 9.285 21.048) 24.808 1.640 ( 17.311 17.311 30.991) 39.493 2.505 ( -4.395 -4.395 -6.796) 9.210 2.506 ( -3.374 -3.374 -6.877) 8.371 2.561 ( -4.071 -4.071 -2.988) 6.486 2.750 ( -1.673 -1.673 -7.022) 7.409 2.801 ( -0.736 -0.736 -5.781) 5.874 2.825 ( -0.528 -0.528 -4.191) 4.257 2.871 ( -0.768 -0.768 -0.514) 1.201 2.916 ( -0.674 -0.674 4.012) 4.123 3.090 ( -1.152 -1.152 2.151) 2.698 3.990 ( -5.168 -5.168 -7.478) 10.456 4.052 ( -2.967 -2.967 -6.769) 7.964 4.068 ( -5.184 -5.184 -5.681) 9.275 4.360 ( 0.351 0.351 0.641) 0.810 4.395 ( 0.252 0.252 1.992) 2.023 4.473 ( -0.197 -0.197 0.415) 0.500 4.514 ( 0.898 0.898 -4.886) 5.049 4.575 ( -2.312 -2.312 -1.658) 3.666 4.594 ( -2.076 -2.076 -2.177) 3.655 4.861 ( -0.796 -0.796 -5.568) 5.680 4.865 ( -0.577 -0.577 -3.053) 3.160 4.941 ( -1.977 -1.977 1.323) 3.094 4.953 ( 3.239 3.239 -1.515) 4.825 5.050 ( 1.907 1.907 1.791) 3.238 5.123 ( -4.024 -4.024 3.599) 6.734 5.310 ( -0.848 -0.848 -1.240) 1.724 5.312 ( -1.091 -1.091 -2.904) 3.289 5.506 ( -2.537 -2.537 -0.697) 3.655 5.604 ( 0.165 0.165 -2.481) 2.492 5.731 ( 2.256 2.256 2.689) 4.172 5.854 ( 7.344 7.344 3.360) 10.916 5.938 ( 7.098 7.098 8.700) 13.284 6.017 ( -1.490 -1.490 3.896) 4.429 6.039 ( -0.896 -0.896 4.932) 5.092 6.131 ( 1.398 1.398 9.313) 9.521 6.257 ( 3.834 3.834 5.896) 8.010 6.295 ( 2.808 2.808 4.949) 6.345 6.395 ( 7.151 7.151 1.112) 10.174 6.466 ( 3.864 3.864 -8.413) 10.032 6.637 ( 1.494 1.494 6.740) 7.063 6.768 ( -7.920 -7.920 9.878) 14.934 7.010 ( 5.814 5.814 4.585) 9.414 7.066 ( -3.629 -3.629 -2.558) 5.734 7.074 ( -3.876 -3.876 -3.828) 6.686 7.213 ( 1.905 1.905 -7.137) 7.629 7.233 ( 1.927 1.927 1.430) 3.078 7.315 ( 0.415 0.415 2.612) 2.677 7.511 ( -5.420 -5.420 1.125) 7.748 7.516 ( -2.971 -2.971 0.030) 4.202 7.654 ( -1.570 -1.570 -4.062) 4.629 7.687 ( -0.857 -0.857 -0.943) 1.535 7.768 ( -0.326 -0.326 -3.487) 3.518 7.770 ( -2.455 -2.455 -3.715) 5.085 7.804 ( 0.334 0.334 -5.244) 5.265 7.864 ( -0.660 -0.660 0.033) 0.934 8.036 ( -2.531 -2.531 -2.973) 4.653 8.093 ( -2.248 -2.248 1.957) 3.734 8.156 ( -1.590 -1.590 1.149) 2.525 9.610 ( 2.254 2.254 -0.280) 3.200 9.631 ( 2.362 2.362 0.250) 3.349 9.899 ( 0.128 0.128 -6.991) 6.993 9.914 ( 1.755 1.755 -4.704) 5.319 10.029 ( -2.094 -2.094 1.743) 3.437 10.177 ( -0.724 -0.724 -3.815) 3.950 10.207 ( -0.181 -0.181 -1.198) 1.225 10.219 ( -0.501 -0.501 -1.690) 1.832 10.662 ( 2.391 2.391 6.072) 6.950 10.716 ( 1.438 1.438 3.200) 3.792 10.720 ( 1.496 1.496 3.371) 3.980 11.077 ( -3.329 -3.329 2.334) 5.255 17.173 ( -0.168 -0.168 -1.334) 1.355 17.178 ( -0.179 -0.179 -1.133) 1.161 17.540 ( -2.276 -2.276 -10.795) 11.265 17.645 ( -6.317 -6.317 -4.977) 10.226 17.826 ( -0.578 -0.578 -6.617) 6.667 18.149 ( -1.786 -1.786 3.968) 4.704 18.187 ( 6.195 6.195 -5.682) 10.442 18.391 ( -5.095 -5.095 8.759) 11.342 18.704 ( 4.977 4.977 1.161) 7.133 18.759 ( 4.999 4.999 7.903) 10.603 19.473 ( -1.790 -1.790 -0.766) 2.645 19.806 ( 0.444 0.444 -0.333) 0.710 ======================= Grid point 9 (6/20) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 5.601 10.343 18.171) 21.646 1.473 ( 2.418 13.195 19.648) 23.791 2.239 ( 2.575 4.700 4.089) 6.741 2.274 ( -3.190 -6.818 -8.253) 11.170 2.332 ( 0.521 -0.190 3.276) 3.322 2.400 ( -0.958 -7.774 -6.090) 9.922 2.628 ( -0.935 -1.399 -5.410) 5.666 2.692 ( -0.666 0.431 -5.605) 5.661 2.764 ( -4.646 -0.570 -0.185) 4.685 2.894 ( 3.491 2.548 0.278) 4.331 2.990 ( -0.176 -0.603 5.174) 5.212 3.086 ( -1.162 -3.705 1.599) 4.200 3.797 ( -3.923 -4.128 -6.916) 8.959 3.880 ( -3.712 -5.439 -5.049) 8.298 3.935 ( -7.211 -2.487 -3.610) 8.439 4.357 ( 1.802 -1.137 0.119) 2.134 4.398 ( 0.667 -0.533 0.397) 0.942 4.450 ( 0.620 -2.199 -2.122) 3.119 4.465 ( 1.515 -1.739 -0.209) 2.316 4.540 ( 2.802 -1.875 -0.951) 3.503 4.627 ( -0.454 5.981 2.011) 6.326 4.773 ( -1.787 1.055 -3.826) 4.352 4.827 ( -3.672 0.263 -2.807) 4.629 4.926 ( -3.449 -2.851 1.801) 4.824 4.969 ( 3.376 2.478 -2.038) 4.657 5.052 ( -1.382 -3.989 0.099) 4.223 5.108 ( -0.850 0.613 0.228) 1.072 5.233 ( 2.883 -3.859 -2.144) 5.273 5.319 ( -0.626 -2.588 3.345) 4.275 5.480 ( -3.514 0.199 0.341) 3.536 5.561 ( 3.424 -1.429 -2.401) 4.419 5.764 ( 1.970 1.781 -1.796) 3.206 5.936 ( 3.641 0.450 1.141) 3.842 5.979 ( 1.687 3.060 -2.167) 4.111 6.215 ( 3.943 8.039 7.382) 11.605 6.271 ( 0.872 5.032 6.414) 8.199 6.298 ( 1.770 3.283 4.456) 5.811 6.355 ( 3.873 3.850 7.437) 9.227 6.425 ( 1.045 3.182 10.413) 10.939 6.508 ( 2.370 4.595 3.803) 6.418 6.562 ( -0.221 9.098 1.568) 9.235 6.759 ( -0.191 -2.813 6.571) 7.151 6.817 ( -5.455 -1.825 3.402) 6.683 6.916 ( -2.455 -4.605 -2.882) 5.962 6.942 ( -3.790 -5.190 -1.843) 6.686 7.090 ( 3.759 2.489 -7.966) 9.153 7.147 ( 1.904 4.939 -2.615) 5.904 7.272 ( 2.178 -3.105 1.847) 4.218 7.326 ( -1.060 -3.405 -1.273) 3.786 7.372 ( 2.507 -9.177 1.040) 9.570 7.487 ( -0.690 -2.750 -2.369) 3.694 7.550 ( -0.975 -1.490 -2.930) 3.429 7.622 ( -1.304 -3.242 -3.773) 5.142 7.678 ( 0.385 -3.073 -1.975) 3.673 7.726 ( -2.309 2.665 -3.894) 5.254 7.772 ( -5.198 1.182 -0.036) 5.331 7.864 ( -0.790 -0.122 0.560) 0.976 7.957 ( -3.305 0.501 -4.013) 5.223 8.044 ( -5.209 -0.960 -3.777) 6.506 8.196 ( -3.125 -6.214 9.881) 12.083 9.619 ( 7.343 0.692 -0.100) 7.377 9.694 ( 1.706 3.368 0.661) 3.833 9.807 ( 1.061 -1.131 -4.300) 4.571 9.864 ( 2.367 1.802 -3.993) 4.980 10.045 ( -1.165 0.852 0.874) 1.687 10.106 ( -1.598 0.858 -5.293) 5.595 10.160 ( 1.054 -1.799 -1.810) 2.761 10.221 ( -1.442 2.902 -1.492) 3.568 10.762 ( 1.268 0.854 3.465) 3.787 10.785 ( 0.451 1.293 2.552) 2.896 10.791 ( 0.604 1.198 3.070) 3.351 11.059 ( -3.524 -4.590 3.299) 6.661 17.150 ( -0.048 -0.360 -1.451) 1.496 17.156 ( -0.250 -0.081 -0.893) 0.931 17.365 ( 0.944 -2.108 -7.029) 7.398 17.514 ( -1.673 -1.884 -3.697) 4.474 17.711 ( -1.146 -0.636 -5.915) 6.058 18.182 ( -0.443 -2.309 4.315) 4.914 18.208 ( 1.976 7.515 -6.138) 9.903 18.410 ( -5.462 -5.392 5.373) 9.369 18.784 ( 4.616 5.226 -1.329) 7.098 18.949 ( 4.667 1.507 9.389) 10.593 19.424 ( -2.851 -2.195 -1.460) 3.883 19.809 ( 1.080 1.006 -0.699) 1.634 ======================= Grid point 10 (7/20) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 3.096 -3.280 3.280) 5.577 1.918 ( 0.001 -1.002 1.002) 1.417 1.948 ( -4.298 -0.519 0.519) 4.360 2.159 ( -2.234 -0.182 0.182) 2.249 2.193 ( 1.120 0.475 -0.475) 1.306 2.538 ( 1.431 0.241 -0.241) 1.472 2.540 ( 1.295 0.388 -0.388) 1.406 2.667 ( -3.312 4.030 -4.030) 6.591 2.809 ( -2.715 0.033 -0.033) 2.715 2.936 ( 3.706 -1.220 1.220) 4.088 3.012 ( 0.392 -1.857 1.857) 2.655 3.051 ( -0.564 -3.768 3.768) 5.359 3.707 ( -3.574 1.817 -1.817) 4.402 3.794 ( -4.090 -0.801 0.801) 4.244 3.888 ( -7.823 0.283 -0.283) 7.833 4.339 ( 2.199 -0.637 0.637) 2.376 4.412 ( 1.972 -0.193 0.193) 1.991 4.414 ( -0.652 -0.132 0.132) 0.679 4.441 ( 5.090 -2.237 2.237) 5.993 4.515 ( 4.633 -0.581 0.581) 4.705 4.708 ( -1.140 4.045 -4.045) 5.832 4.760 ( -4.100 4.670 -4.670) 7.774 4.801 ( -3.623 -1.338 1.338) 4.088 4.917 ( -4.043 -4.279 4.279) 7.277 4.969 ( 0.039 1.499 -1.499) 2.121 5.012 ( -0.420 0.477 -0.477) 0.794 5.145 ( 2.364 -5.112 5.112) 7.605 5.147 ( 2.210 3.880 -3.880) 5.916 5.323 ( -0.123 -4.219 4.219) 5.968 5.501 ( 7.400 1.540 -1.540) 7.714 5.513 ( -6.085 -1.010 1.010) 6.250 5.761 ( 1.870 2.147 -2.147) 3.566 5.942 ( 5.418 -2.178 2.178) 6.233 5.997 ( 3.575 4.688 -4.688) 7.532 6.263 ( -2.311 1.338 -1.338) 2.987 6.383 ( 3.276 -0.340 0.340) 3.311 6.433 ( 2.174 -0.823 0.823) 2.466 6.462 ( 1.827 -1.365 1.365) 2.658 6.564 ( -0.676 1.343 -1.343) 2.017 6.680 ( -1.835 -1.589 1.589) 2.901 6.684 ( -5.046 -4.289 4.289) 7.890 6.712 ( 0.602 -2.163 2.163) 3.118 6.746 ( -2.609 0.816 -0.816) 2.853 6.790 ( -0.277 -1.533 1.533) 2.186 6.984 ( 2.338 5.417 -5.417) 8.010 7.052 ( -1.331 0.325 -0.325) 1.408 7.135 ( -0.453 -0.598 0.598) 0.960 7.219 ( -0.218 3.253 -3.253) 4.605 7.265 ( 5.823 -8.276 8.276) 13.073 7.361 ( 1.222 -0.046 0.046) 1.224 7.382 ( 3.176 2.120 -2.120) 4.368 7.525 ( 2.044 -4.844 4.844) 7.148 7.564 ( -3.310 0.687 -0.687) 3.449 7.634 ( -0.025 0.124 -0.124) 0.177 7.721 ( -1.705 3.400 -3.400) 5.102 7.796 ( -4.842 0.401 -0.401) 4.875 7.857 ( -2.718 -3.821 3.821) 6.049 7.953 ( -2.573 7.623 -7.623) 11.083 7.989 ( -9.036 0.260 -0.260) 9.043 8.227 ( -3.362 -9.258 9.258) 13.517 9.630 ( 9.287 0.610 -0.610) 9.327 9.731 ( 2.822 0.291 -0.291) 2.852 9.749 ( 1.580 1.686 -1.686) 2.860 9.856 ( 1.939 2.289 -2.289) 3.774 10.063 ( -0.505 -0.082 0.082) 0.518 10.066 ( -2.563 4.031 -4.031) 6.251 10.126 ( 0.258 0.304 -0.304) 0.501 10.236 ( -1.397 2.927 -2.927) 4.369 10.794 ( 0.913 -1.199 1.199) 1.926 10.814 ( 0.432 -0.679 0.679) 1.053 10.829 ( 0.058 -0.748 0.748) 1.060 11.047 ( -3.358 -4.310 4.310) 6.959 17.130 ( 0.206 0.295 -0.295) 0.465 17.153 ( -0.604 0.529 -0.529) 0.962 17.290 ( 1.998 1.938 -1.938) 3.392 17.475 ( 0.884 1.636 -1.636) 2.476 17.657 ( -2.719 2.531 -2.531) 4.496 18.200 ( 0.952 -4.672 4.672) 6.676 18.218 ( 0.765 8.009 -8.009) 11.353 18.409 ( -5.983 -4.659 4.659) 8.899 18.814 ( 4.506 3.571 -3.571) 6.768 19.042 ( 5.172 -5.311 5.311) 9.119 19.388 ( -3.889 0.254 -0.254) 3.906 19.812 ( 1.373 1.059 -1.059) 2.032 ======================= Grid point 17 (8/20) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 5.651 5.651 13.170) 15.405 1.799 ( 3.056 3.056 14.335) 14.973 2.037 ( -6.173 -6.173 -9.587) 12.966 2.128 ( -2.341 -2.341 -1.363) 3.580 2.255 ( -5.037 -5.037 -6.538) 9.668 2.493 ( 2.102 2.102 -5.110) 5.911 2.552 ( 1.558 1.558 -0.083) 2.204 2.613 ( -1.264 -1.264 -3.315) 3.766 2.784 ( 1.945 1.945 3.807) 4.696 2.972 ( 1.746 1.746 4.799) 5.397 3.049 ( -1.587 -1.587 3.527) 4.181 3.074 ( -3.377 -3.377 0.873) 4.855 3.654 ( -1.923 -1.923 -4.058) 4.884 3.788 ( -3.923 -3.923 -0.309) 5.557 3.799 ( -4.526 -4.526 0.246) 6.405 4.386 ( 0.405 0.405 0.664) 0.877 4.393 ( 0.222 0.222 -0.194) 0.369 4.423 ( -0.554 -0.554 -1.378) 1.586 4.529 ( 2.773 2.773 3.087) 4.991 4.605 ( 1.753 1.753 0.405) 2.512 4.615 ( 1.341 1.341 -2.173) 2.884 4.696 ( 0.297 0.297 -2.035) 2.077 4.758 ( -2.480 -2.480 -2.131) 4.104 4.917 ( -4.325 -4.325 5.245) 8.058 4.981 ( 2.262 2.262 -2.594) 4.119 4.985 ( -1.834 -1.834 -1.608) 3.052 5.126 ( 3.155 3.155 -2.919) 5.332 5.245 ( -2.750 -2.750 3.830) 5.459 5.318 ( -4.464 -4.464 2.036) 6.633 5.472 ( -2.589 -2.589 4.457) 5.768 5.592 ( 5.557 5.557 -3.388) 8.558 5.700 ( 4.466 4.466 -10.172) 11.974 6.024 ( 2.613 2.613 2.725) 4.592 6.034 ( 2.159 2.159 1.787) 3.538 6.222 ( -1.019 -1.019 -1.900) 2.384 6.382 ( 6.483 6.483 1.833) 9.350 6.467 ( 1.754 1.754 7.531) 7.929 6.506 ( 1.396 1.396 -0.613) 2.067 6.566 ( 3.088 3.088 6.448) 7.788 6.574 ( -3.008 -3.008 7.948) 9.015 6.659 ( -0.127 -0.127 4.975) 4.978 6.733 ( -6.470 -6.470 -2.949) 9.614 6.757 ( 0.173 0.173 -1.325) 1.348 6.824 ( -3.065 -3.065 -1.024) 4.455 7.001 ( 1.719 1.719 -5.395) 5.918 7.001 ( 2.051 2.051 4.751) 5.566 7.158 ( 2.675 2.675 0.450) 3.809 7.169 ( -2.176 -2.176 -8.410) 8.955 7.355 ( 1.700 1.700 1.069) 2.631 7.454 ( -0.124 -0.124 -4.102) 4.106 7.458 ( -2.967 -2.967 1.065) 4.329 7.514 ( -0.482 -0.482 0.357) 0.769 7.533 ( -1.491 -1.491 5.317) 5.720 7.649 ( -1.505 -1.505 -2.796) 3.514 7.697 ( -3.017 -3.017 2.005) 4.714 7.698 ( 0.067 0.067 -0.800) 0.805 7.831 ( 1.303 1.303 -3.013) 3.531 7.887 ( -4.699 -4.699 -4.488) 8.018 7.899 ( -4.083 -4.083 2.872) 6.450 8.274 ( -6.827 -6.827 9.677) 13.670 9.720 ( 4.436 4.436 -0.229) 6.277 9.732 ( 3.974 3.974 -1.967) 5.955 9.816 ( 2.909 2.909 -5.811) 7.120 9.823 ( 3.606 3.606 1.063) 5.210 9.982 ( -0.383 -0.383 -8.155) 8.172 10.061 ( 0.517 0.517 1.896) 2.032 10.125 ( -0.937 -0.937 -2.793) 3.091 10.194 ( 1.385 1.385 -1.640) 2.554 10.815 ( 0.116 0.116 1.691) 1.699 10.824 ( 0.042 0.042 1.848) 1.849 10.832 ( -0.178 -0.178 1.557) 1.577 11.056 ( -5.446 -5.446 5.328) 9.365 17.135 ( -0.019 -0.019 -0.744) 0.745 17.137 ( 0.165 0.165 -0.679) 0.718 17.290 ( 2.405 2.405 -5.543) 6.503 17.488 ( 1.456 1.456 0.388) 2.095 17.592 ( -0.918 -0.918 -6.281) 6.413 18.160 ( 5.391 5.391 -6.533) 10.040 18.268 ( -2.066 -2.066 7.337) 7.897 18.372 ( -5.982 -5.982 2.048) 8.705 18.824 ( 4.895 4.895 -3.390) 7.708 19.150 ( 2.020 2.020 9.216) 9.649 19.335 ( -4.134 -4.134 -2.984) 6.564 19.815 ( 1.787 1.787 -1.507) 2.943 ======================= Grid point 64 (9/20) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 12.882 12.882 12.882) 22.312 1.318 ( 12.882 12.882 12.882) 22.312 2.205 ( 17.720 17.720 17.720) 30.692 2.321 ( -7.740 -7.740 -7.740) 13.406 2.321 ( -7.740 -7.740 -7.740) 13.406 2.429 ( -4.463 -4.463 -4.463) 7.730 2.683 ( -2.359 -2.359 -2.359) 4.086 2.730 ( -3.910 -3.910 -3.910) 6.772 2.730 ( -3.910 -3.910 -3.910) 6.772 2.932 ( 2.234 2.234 2.234) 3.870 2.932 ( 2.234 2.234 2.234) 3.870 3.063 ( -0.694 -0.694 -0.694) 1.202 3.825 ( -5.247 -5.247 -5.247) 9.088 3.886 ( -6.416 -6.416 -6.416) 11.113 3.886 ( -6.416 -6.416 -6.416) 11.113 4.387 ( 0.204 0.204 0.204) 0.353 4.387 ( 0.204 0.204 0.204) 0.353 4.489 ( 1.406 1.406 1.406) 2.435 4.496 ( -2.335 -2.335 -2.335) 4.045 4.574 ( 1.447 1.447 1.447) 2.506 4.574 ( 1.447 1.447 1.447) 2.506 4.820 ( -2.627 -2.627 -2.627) 4.550 4.830 ( -2.589 -2.589 -2.589) 4.485 4.830 ( -2.589 -2.589 -2.589) 4.485 5.057 ( -0.275 -0.275 -0.275) 0.476 5.057 ( -0.275 -0.275 -0.275) 0.476 5.059 ( 1.944 1.944 1.944) 3.367 5.288 ( -0.751 -0.751 -0.751) 1.300 5.288 ( -0.751 -0.751 -0.751) 1.300 5.417 ( -2.742 -2.742 -2.742) 4.749 5.641 ( 2.067 2.067 2.067) 3.581 5.829 ( 3.269 3.269 3.269) 5.662 5.964 ( 0.446 0.446 0.446) 0.773 5.964 ( 0.446 0.446 0.446) 0.773 6.201 ( 8.649 8.649 8.649) 14.980 6.201 ( 8.649 8.649 8.649) 14.980 6.234 ( 5.407 5.407 5.407) 9.366 6.384 ( 2.897 2.897 2.897) 5.018 6.384 ( 2.897 2.897 2.897) 5.018 6.534 ( -1.710 -1.710 -1.710) 2.962 6.534 ( -1.710 -1.710 -1.710) 2.962 6.599 ( 4.850 4.850 4.850) 8.401 6.754 ( 6.267 6.267 6.267) 10.854 6.924 ( -4.944 -4.944 -4.944) 8.563 6.924 ( -4.944 -4.944 -4.944) 8.563 7.209 ( 5.747 5.747 5.747) 9.954 7.279 ( -0.272 -0.272 -0.272) 0.472 7.279 ( -0.272 -0.272 -0.272) 0.472 7.303 ( -0.261 -0.261 -0.261) 0.452 7.384 ( -3.230 -3.230 -3.230) 5.595 7.384 ( -3.230 -3.230 -3.230) 5.595 7.622 ( -2.161 -2.161 -2.161) 3.744 7.622 ( -2.161 -2.161 -2.161) 3.744 7.665 ( -3.867 -3.867 -3.867) 6.697 7.742 ( -1.727 -1.727 -1.727) 2.991 7.807 ( -1.740 -1.740 -1.740) 3.013 7.807 ( -1.740 -1.740 -1.740) 3.013 8.005 ( -1.076 -1.076 -1.076) 1.864 8.005 ( -1.076 -1.076 -1.076) 1.864 8.064 ( -3.969 -3.969 -3.969) 6.874 9.693 ( 2.450 2.450 2.450) 4.244 9.693 ( 2.450 2.450 2.450) 4.244 9.868 ( -0.918 -0.918 -0.918) 1.590 9.974 ( -0.107 -0.107 -0.107) 0.186 9.974 ( -0.107 -0.107 -0.107) 0.186 10.172 ( -0.912 -0.912 -0.912) 1.580 10.172 ( -0.912 -0.912 -0.912) 1.580 10.180 ( -1.733 -1.733 -1.733) 3.001 10.747 ( 2.739 2.739 2.739) 4.744 10.769 ( 1.768 1.768 1.768) 3.062 10.769 ( 1.768 1.768 1.768) 3.062 10.999 ( -1.768 -1.768 -1.768) 3.062 17.161 ( -0.703 -0.703 -0.703) 1.217 17.161 ( -0.703 -0.703 -0.703) 1.217 17.480 ( -2.934 -2.934 -2.934) 5.082 17.480 ( -2.934 -2.934 -2.934) 5.082 17.760 ( -3.665 -3.665 -3.665) 6.348 18.136 ( 0.889 0.889 0.889) 1.539 18.291 ( -0.232 -0.232 -0.232) 0.401 18.291 ( -0.232 -0.232 -0.232) 0.401 18.880 ( 4.633 4.633 4.633) 8.024 18.880 ( 4.633 4.633 4.633) 8.024 19.407 ( -2.545 -2.545 -2.545) 4.408 19.825 ( 0.738 0.738 0.738) 1.278 ======================= Grid point 65 (10/20) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 6.640 8.634 8.634) 13.899 1.713 ( 2.756 12.614 12.614) 18.051 2.064 ( -3.850 -9.840 -9.840) 14.438 2.126 ( -4.786 -2.878 -2.878) 6.282 2.254 ( -2.739 -6.659 -6.659) 9.808 2.538 ( 3.215 2.752 2.752) 5.048 2.602 ( 0.277 -2.726 -2.726) 3.865 2.632 ( -4.863 -1.853 -1.853) 5.524 2.738 ( 0.893 5.308 5.308) 7.559 2.975 ( 2.666 0.925 0.925) 2.970 2.999 ( 0.742 1.270 1.270) 1.944 3.035 ( -0.533 -1.230 -1.230) 1.819 3.694 ( -3.241 -2.711 -2.711) 5.020 3.718 ( -5.569 -3.321 -3.321) 7.285 3.764 ( -8.755 -1.909 -1.909) 9.162 4.377 ( 2.002 -0.485 -0.485) 2.117 4.402 ( -0.548 0.331 0.331) 0.721 4.435 ( 0.498 -1.058 -1.058) 1.577 4.531 ( 6.824 1.082 1.082) 6.994 4.587 ( 4.565 0.200 0.200) 4.574 4.674 ( -3.016 3.393 3.393) 5.668 4.741 ( -2.221 -1.096 -1.096) 2.708 4.764 ( -4.787 -1.449 -1.449) 5.208 4.780 ( -4.470 -2.009 -2.009) 5.296 5.014 ( 3.225 -1.151 -1.151) 3.613 5.062 ( 1.069 0.188 0.188) 1.102 5.110 ( 0.755 0.925 0.925) 1.510 5.225 ( 0.749 -2.474 -2.474) 3.578 5.272 ( -2.555 -0.329 -0.329) 2.597 5.389 ( -6.866 0.315 0.315) 6.880 5.684 ( 12.254 0.478 0.478) 12.273 5.876 ( 8.188 0.302 0.302) 8.200 6.001 ( 4.057 1.446 1.446) 4.544 6.028 ( -0.774 2.842 2.842) 4.093 6.250 ( -2.670 -3.905 -3.905) 6.135 6.366 ( -2.422 2.104 2.104) 3.837 6.407 ( 2.896 5.324 5.324) 8.067 6.476 ( 2.424 2.715 2.715) 4.541 6.537 ( -2.109 -0.116 -0.116) 2.116 6.545 ( 2.059 8.647 8.647) 12.401 6.582 ( 1.049 3.075 3.075) 4.474 6.703 ( -1.134 1.400 1.400) 2.282 6.777 ( -1.535 -3.788 -3.788) 5.573 6.785 ( -3.249 -4.942 -4.942) 7.707 6.974 ( 3.521 7.109 7.109) 10.652 7.193 ( 0.778 -4.801 -4.801) 6.834 7.209 ( 5.802 -2.588 -2.588) 6.861 7.238 ( 0.490 -1.028 -1.028) 1.534 7.248 ( 3.931 -2.473 -2.473) 5.261 7.356 ( -0.325 1.607 1.607) 2.296 7.447 ( -1.776 1.574 1.574) 2.848 7.516 ( -0.640 -1.532 -1.532) 2.259 7.570 ( 1.278 -2.617 -2.617) 3.915 7.593 ( -7.020 -0.470 -0.470) 7.051 7.693 ( -5.227 -0.536 -0.536) 5.282 7.727 ( -2.078 -1.313 -1.313) 2.786 7.795 ( -3.118 -0.834 -0.834) 3.334 7.886 ( -2.990 -3.517 -3.517) 5.803 7.998 ( -5.179 -0.553 -0.553) 5.237 8.043 ( -4.950 0.932 0.932) 5.123 9.758 ( 5.715 2.519 2.519) 6.735 9.768 ( 3.178 1.573 1.573) 3.879 9.839 ( 7.286 -2.098 -2.098) 7.867 9.926 ( 3.474 -0.184 -0.184) 3.484 10.024 ( -2.786 1.394 1.394) 3.413 10.104 ( -0.661 -1.840 -1.840) 2.685 10.109 ( -1.660 -2.159 -2.159) 3.476 10.198 ( -4.727 0.701 0.701) 4.830 10.801 ( 1.743 0.800 0.800) 2.078 10.813 ( 0.774 0.846 0.846) 1.425 10.818 ( 0.424 1.184 1.184) 1.728 10.963 ( -3.497 -0.645 -0.645) 3.614 17.138 ( -0.056 -0.582 -0.582) 0.825 17.146 ( -0.749 -0.188 -0.188) 0.795 17.375 ( 4.190 -1.990 -1.990) 5.048 17.480 ( -1.578 0.840 0.840) 1.974 17.644 ( -3.940 -3.050 -3.050) 5.842 18.178 ( 1.283 1.311 1.311) 2.255 18.276 ( -1.660 -0.007 -0.007) 1.660 18.285 ( -3.152 -0.754 -0.754) 3.328 18.940 ( 7.585 0.982 0.982) 7.711 19.044 ( 3.786 3.794 3.794) 6.567 19.328 ( -5.495 -2.225 -2.225) 6.331 19.843 ( 1.696 0.389 0.389) 1.783 ======================= Grid point 69 (11/20) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 26.116 -0.000 -0.000) 26.116 0.819 ( 26.116 -0.000 -0.000) 26.116 1.339 ( 41.920 -0.000 -0.000) 41.920 2.565 ( -3.889 0.000 0.000) 3.889 2.565 ( -3.889 0.000 0.000) 3.889 2.608 ( -4.123 0.000 0.000) 4.123 2.784 ( -8.098 0.000 0.000) 8.098 2.814 ( -5.693 0.000 0.000) 5.693 2.814 ( -5.693 0.000 0.000) 5.693 2.909 ( -2.835 0.000 0.000) 2.835 2.932 ( 2.435 -0.000 -0.000) 2.435 3.114 ( 3.693 -0.000 -0.000) 3.693 4.078 ( -7.902 0.000 0.000) 7.902 4.078 ( -7.902 0.000 0.000) 7.902 4.164 ( -5.457 0.000 0.000) 5.457 4.366 ( 2.658 -0.000 -0.000) 2.658 4.366 ( 2.658 -0.000 -0.000) 2.658 4.485 ( 0.748 -0.000 -0.000) 0.748 4.508 ( -7.350 0.000 0.000) 7.350 4.632 ( -4.954 0.000 0.000) 4.954 4.632 ( -4.954 0.000 0.000) 4.954 4.864 ( -5.968 0.000 0.000) 5.968 4.872 ( -1.902 0.000 0.000) 1.902 4.951 ( 0.135 -0.000 -0.000) 0.135 4.963 ( 0.562 -0.000 -0.000) 0.562 4.963 ( 0.562 -0.000 -0.000) 0.562 5.200 ( 7.707 -0.000 -0.000) 7.707 5.333 ( -3.438 0.000 0.000) 3.438 5.333 ( -3.438 0.000 0.000) 3.438 5.556 ( -0.159 0.000 0.000) 0.159 5.612 ( -3.032 0.000 0.000) 3.032 5.703 ( 4.657 -0.000 -0.000) 4.657 5.703 ( 4.657 -0.000 -0.000) 4.657 5.805 ( 11.008 -0.000 -0.000) 11.008 6.056 ( 4.225 -0.000 -0.000) 4.225 6.127 ( 8.722 -0.000 -0.000) 8.722 6.127 ( 8.722 -0.000 -0.000) 8.722 6.162 ( -2.536 0.000 0.000) 2.536 6.245 ( 6.444 -0.000 -0.000) 6.444 6.245 ( 6.444 -0.000 -0.000) 6.444 6.384 ( -10.967 0.000 0.000) 10.967 6.616 ( 4.598 -0.000 -0.000) 4.598 6.910 ( 6.636 -0.000 -0.000) 6.636 6.910 ( 6.636 -0.000 -0.000) 6.636 7.103 ( 4.056 -0.000 -0.000) 4.056 7.139 ( 5.269 -0.000 -0.000) 5.269 7.202 ( -7.232 0.000 0.000) 7.232 7.202 ( -7.232 0.000 0.000) 7.232 7.299 ( 2.517 -0.000 -0.000) 2.517 7.557 ( -0.307 0.000 0.000) 0.307 7.640 ( -2.778 0.000 0.000) 2.778 7.693 ( 0.479 -0.000 -0.000) 0.479 7.693 ( 0.479 -0.000 -0.000) 0.479 7.767 ( -4.757 0.000 0.000) 4.757 7.807 ( -4.202 0.000 0.000) 4.202 7.807 ( -4.202 0.000 0.000) 4.202 7.876 ( -1.466 0.000 0.000) 1.466 8.083 ( -1.793 0.000 0.000) 1.793 8.108 ( -2.368 0.000 0.000) 2.368 8.178 ( 5.294 -0.000 -0.000) 5.294 9.573 ( -0.910 0.000 0.000) 0.910 9.573 ( -0.910 0.000 0.000) 0.910 9.870 ( -5.439 0.000 0.000) 5.439 9.885 ( -4.860 0.000 0.000) 4.860 10.086 ( -2.477 0.000 0.000) 2.477 10.198 ( -3.624 0.000 0.000) 3.624 10.198 ( -3.624 0.000 0.000) 3.624 10.217 ( -2.618 0.000 0.000) 2.618 10.625 ( 8.425 -0.000 -0.000) 8.425 10.693 ( 4.202 -0.000 -0.000) 4.202 10.693 ( 4.202 -0.000 -0.000) 4.202 11.149 ( 3.549 -0.000 -0.000) 3.549 17.175 ( -1.552 0.000 0.000) 1.552 17.175 ( -1.552 0.000 0.000) 1.552 17.582 ( -13.024 0.000 0.000) 13.024 17.825 ( -7.148 0.000 0.000) 7.148 17.825 ( -7.148 0.000 0.000) 7.148 17.991 ( -7.775 0.000 0.000) 7.775 18.200 ( 5.185 -0.000 -0.000) 5.185 18.541 ( 16.638 -0.000 -0.000) 16.638 18.615 ( 2.378 -0.000 -0.000) 2.378 18.615 ( 2.378 -0.000 -0.000) 2.378 19.505 ( -0.362 0.000 0.000) 0.362 19.799 ( -0.734 0.000 0.000) 0.734 ======================= Grid point 72 (12/20) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( -2.228 -2.228 -0.581) 3.205 1.823 ( -0.355 -0.355 3.165) 3.205 1.962 ( 3.511 3.511 -3.511) 6.082 2.112 ( -4.088 -4.088 -2.535) 6.312 2.112 ( 0.327 0.327 6.295) 6.312 2.550 ( 1.443 1.443 -1.443) 2.500 2.571 ( -1.080 -1.080 -0.485) 1.602 2.571 ( -0.036 -0.036 1.601) 1.602 2.819 ( 0.198 0.198 -0.198) 0.342 3.007 ( 0.461 0.461 -0.461) 0.799 3.020 ( -0.349 -0.349 0.303) 0.579 3.020 ( -0.318 -0.318 0.364) 0.579 3.625 ( 0.056 0.056 -0.056) 0.096 3.671 ( -3.199 -3.199 2.311) 5.080 3.671 ( -2.607 -2.607 3.494) 5.080 4.396 ( -0.171 -0.171 -0.336) 0.413 4.396 ( 0.167 0.167 0.339) 0.413 4.429 ( 0.710 0.710 -0.710) 1.229 4.634 ( 0.316 0.316 -3.647) 3.675 4.634 ( 2.537 2.537 0.794) 3.675 4.650 ( 1.148 1.148 -1.148) 1.989 4.701 ( -0.902 -0.902 -0.333) 1.318 4.701 ( -0.078 -0.078 1.314) 1.318 4.745 ( -4.056 -4.056 4.056) 7.026 5.046 ( 1.998 1.998 -3.446) 4.457 5.046 ( 2.963 2.963 -1.516) 4.457 5.186 ( -3.841 -3.841 -1.463) 5.626 5.186 ( -0.305 -0.305 5.610) 5.626 5.200 ( 0.943 0.943 -0.943) 1.634 5.348 ( -3.992 -3.992 3.992) 6.914 5.873 ( 5.701 5.701 -13.879) 16.051 5.873 ( 11.153 11.153 -2.975) 16.051 6.075 ( 0.030 0.030 -0.501) 0.503 6.075 ( 0.344 0.344 0.127) 0.503 6.148 ( -2.829 -2.829 2.829) 4.900 6.291 ( -10.840 -10.840 10.840) 18.775 6.521 ( -0.222 -0.222 -2.875) 2.892 6.521 ( 1.842 1.842 1.254) 2.892 6.554 ( 3.548 3.548 -3.548) 6.145 6.610 ( -1.911 -1.911 1.911) 3.310 6.654 ( -0.835 -0.835 -2.638) 2.890 6.654 ( 1.480 1.480 1.993) 2.890 6.729 ( -2.192 -2.192 0.129) 3.103 6.729 ( -0.817 -0.817 2.880) 3.103 7.128 ( -0.544 -0.544 -5.831) 5.882 7.128 ( 3.706 3.706 2.669) 5.882 7.184 ( 8.418 8.418 -8.418) 14.580 7.184 ( 0.250 0.250 -0.250) 0.433 7.351 ( -2.822 -2.822 2.822) 4.888 7.408 ( -4.196 -4.196 -4.698) 7.569 7.408 ( 1.733 1.733 7.161) 7.569 7.516 ( -2.317 -2.317 1.820) 3.748 7.516 ( -1.986 -1.986 2.482) 3.748 7.563 ( -1.421 -1.421 1.421) 2.460 7.646 ( -1.569 -1.569 -3.972) 4.550 7.646 ( 2.125 2.125 3.416) 4.550 7.771 ( -4.151 -4.151 4.151) 7.191 7.872 ( 0.851 0.851 -4.963) 5.107 7.872 ( 3.592 3.592 0.520) 5.107 8.053 ( -7.198 -7.198 7.198) 12.467 9.815 ( 1.421 1.421 -1.613) 2.577 9.815 ( 1.549 1.549 -1.357) 2.577 9.922 ( 3.894 3.894 -3.894) 6.744 9.983 ( 0.555 0.555 -8.348) 8.385 9.983 ( 5.750 5.750 2.043) 8.385 10.060 ( -3.252 -3.252 -1.239) 4.764 10.060 ( -0.258 -0.258 4.750) 4.764 10.161 ( -3.424 -3.424 3.424) 5.931 10.823 ( 0.327 0.327 -0.327) 0.566 10.829 ( -0.063 -0.063 -0.298) 0.311 10.829 ( 0.178 0.178 0.183) 0.311 10.933 ( -2.302 -2.302 2.302) 3.987 17.136 ( -0.130 -0.130 -0.120) 0.220 17.136 ( 0.036 0.036 0.214) 0.220 17.394 ( 4.066 4.066 -4.066) 7.042 17.528 ( -3.226 -3.226 -2.737) 5.321 17.528 ( 0.749 0.749 5.214) 5.321 18.237 ( -2.426 -2.426 -1.154) 3.620 18.237 ( -0.040 -0.040 3.619) 3.620 18.243 ( 0.592 0.592 -0.592) 1.025 18.999 ( 6.142 6.142 -6.142) 10.638 19.191 ( -5.233 -5.233 -3.550) 8.208 19.191 ( 0.623 0.623 8.161) 8.208 19.861 ( 0.954 0.954 -0.954) 1.652 ======================= Grid point 77 (13/20) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 23.200 -5.952 -0.000) 23.952 1.271 ( 22.626 -9.306 -0.000) 24.465 2.006 ( 30.577 -9.953 -0.000) 32.156 2.404 ( -8.711 6.724 0.000) 11.005 2.457 ( -8.150 3.028 0.000) 8.695 2.488 ( -8.493 4.288 0.000) 9.514 2.647 ( -9.055 -1.610 0.000) 9.197 2.704 ( -4.590 3.761 0.000) 5.934 2.772 ( -4.403 -4.001 0.000) 5.950 2.863 ( 0.419 1.698 0.000) 1.749 3.005 ( 6.757 0.591 -0.000) 6.783 3.155 ( 4.095 3.013 -0.000) 5.084 3.910 ( -8.968 4.644 0.000) 10.099 3.940 ( -8.824 1.113 0.000) 8.894 4.022 ( -7.312 1.764 0.000) 7.522 4.375 ( 1.699 2.866 0.000) 3.331 4.427 ( 2.228 1.268 -0.000) 2.563 4.450 ( -1.196 -1.462 -0.000) 1.889 4.492 ( 0.412 1.531 0.000) 1.585 4.557 ( -1.643 0.400 0.000) 1.691 4.563 ( -2.746 0.573 0.000) 2.805 4.762 ( -6.553 -1.117 0.000) 6.647 4.850 ( -1.122 -0.353 0.000) 1.177 4.919 ( -0.696 0.370 0.000) 0.788 4.954 ( -2.172 -1.008 0.000) 2.394 5.020 ( -1.310 -4.079 -0.000) 4.284 5.234 ( 3.271 5.950 0.000) 6.790 5.270 ( 1.189 5.953 0.000) 6.070 5.354 ( 4.723 0.003 -0.000) 4.723 5.507 ( -3.705 1.053 0.000) 3.852 5.577 ( 0.893 2.265 0.000) 2.435 5.767 ( 2.257 -0.009 -0.000) 2.257 5.810 ( -0.568 -6.485 -0.000) 6.510 5.934 ( -1.434 -3.105 -0.000) 3.420 6.112 ( 5.924 0.826 -0.000) 5.981 6.194 ( 13.113 -2.893 -0.000) 13.428 6.253 ( -3.729 -1.731 0.000) 4.111 6.288 ( 9.754 -2.199 -0.000) 9.999 6.342 ( 6.663 -7.199 -0.000) 9.809 6.402 ( 8.914 -3.632 -0.000) 9.625 6.424 ( 7.364 -6.104 -0.000) 9.565 6.731 ( 6.858 -1.988 -0.000) 7.141 6.932 ( -3.003 1.496 0.000) 3.355 6.973 ( -2.353 -3.451 -0.000) 4.177 7.026 ( -2.930 6.863 0.000) 7.463 7.082 ( -1.996 5.774 0.000) 6.109 7.141 ( 1.662 0.505 -0.000) 1.737 7.241 ( 2.118 -2.976 -0.000) 3.653 7.384 ( 3.671 2.123 -0.000) 4.241 7.502 ( -4.807 6.110 0.000) 7.774 7.529 ( -2.669 2.870 0.000) 3.919 7.596 ( -2.037 5.883 0.000) 6.226 7.685 ( -4.526 -0.025 0.000) 4.526 7.695 ( -3.255 0.598 0.000) 3.309 7.718 ( -4.283 1.992 0.000) 4.723 7.799 ( 0.798 -3.311 -0.000) 3.405 7.840 ( -2.666 0.334 0.000) 2.687 8.025 ( -1.692 3.941 0.000) 4.288 8.076 ( -3.523 -2.287 0.000) 4.200 8.294 ( 11.263 3.477 -0.000) 11.787 9.555 ( -0.935 0.293 0.000) 0.979 9.614 ( -0.885 -5.555 -0.000) 5.626 9.806 ( -4.795 -0.874 0.000) 4.874 9.817 ( -5.474 -1.661 0.000) 5.720 10.044 ( -1.092 0.575 0.000) 1.234 10.130 ( -5.002 0.032 0.000) 5.002 10.136 ( -4.725 -0.585 0.000) 4.762 10.186 ( -3.657 -2.353 0.000) 4.349 10.743 ( 5.947 -0.475 -0.000) 5.966 10.767 ( 4.159 -0.710 -0.000) 4.219 10.768 ( 4.523 -0.850 -0.000) 4.602 11.172 ( 5.184 5.105 -0.000) 7.275 17.149 ( -1.868 -0.192 0.000) 1.878 17.153 ( -1.915 -0.556 0.000) 1.994 17.389 ( -10.228 1.237 0.000) 10.303 17.604 ( -7.230 7.680 0.000) 10.548 17.715 ( -7.264 -0.587 0.000) 7.288 18.003 ( -9.902 -13.066 -0.000) 16.394 18.257 ( 7.013 4.273 -0.000) 8.212 18.565 ( 5.323 7.242 0.000) 8.988 18.676 ( 0.699 -3.704 -0.000) 3.769 18.856 ( 12.011 -5.270 -0.000) 13.117 19.479 ( -0.961 2.024 0.000) 2.240 19.788 ( -1.394 -0.712 0.000) 1.566 ======================= Grid point 85 (14/20) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 16.380 -5.372 -0.000) 17.238 1.745 ( 17.696 -12.321 -0.000) 21.563 2.155 ( -11.184 9.580 0.000) 14.726 2.212 ( -5.853 5.649 0.000) 8.135 2.234 ( -7.249 6.283 0.000) 9.593 2.474 ( 7.593 -3.421 -0.000) 8.328 2.566 ( -6.526 -1.750 0.000) 6.756 2.619 ( -1.747 -1.235 0.000) 2.140 2.778 ( -4.636 -5.245 -0.000) 7.000 2.921 ( 9.646 0.531 -0.000) 9.660 3.069 ( 4.184 4.166 -0.000) 5.904 3.137 ( 3.709 5.899 0.000) 6.968 3.738 ( -5.498 1.341 0.000) 5.660 3.818 ( -5.215 -0.434 0.000) 5.233 3.935 ( -4.445 -1.650 0.000) 4.741 4.348 ( 0.700 2.604 0.000) 2.696 4.422 ( 2.992 3.011 0.000) 4.245 4.438 ( 0.348 1.587 0.000) 1.624 4.455 ( 1.652 3.803 0.000) 4.146 4.493 ( -0.155 1.799 0.000) 1.806 4.631 ( -1.549 -5.836 -0.000) 6.038 4.718 ( -6.071 -4.778 0.000) 7.725 4.849 ( 0.704 0.304 -0.000) 0.767 4.913 ( -0.568 -0.575 -0.000) 0.808 4.942 ( -2.623 -2.300 0.000) 3.489 5.048 ( -3.111 -4.731 -0.000) 5.662 5.170 ( 3.425 8.245 0.000) 8.928 5.205 ( 4.982 7.733 0.000) 9.199 5.397 ( 6.082 4.879 -0.000) 7.797 5.447 ( -1.908 0.876 0.000) 2.099 5.577 ( 1.743 0.803 -0.000) 1.920 5.772 ( 0.687 1.134 0.000) 1.326 5.833 ( -8.049 -7.611 0.000) 11.078 5.939 ( 2.687 2.667 -0.000) 3.786 6.236 ( -0.313 -4.181 -0.000) 4.193 6.290 ( 2.091 -6.645 -0.000) 6.966 6.403 ( 4.554 -1.506 -0.000) 4.796 6.471 ( 8.637 -0.037 -0.000) 8.637 6.525 ( 2.806 -5.515 -0.000) 6.188 6.623 ( 7.979 -4.843 -0.000) 9.334 6.628 ( 9.276 -7.328 -0.000) 11.821 6.759 ( -0.664 2.071 0.000) 2.175 6.839 ( -7.386 0.232 0.000) 7.390 6.869 ( -6.335 4.717 0.000) 7.898 6.954 ( 1.541 9.156 0.000) 9.285 7.076 ( 5.503 -7.111 -0.000) 8.991 7.153 ( -0.153 0.440 0.000) 0.466 7.227 ( -4.003 7.409 0.000) 8.421 7.294 ( -0.196 1.622 0.000) 1.634 7.364 ( 0.976 6.825 0.000) 6.894 7.408 ( -2.820 5.829 0.000) 6.476 7.569 ( 0.134 -0.829 -0.000) 0.840 7.608 ( 2.345 5.433 0.000) 5.917 7.648 ( -1.164 0.971 0.000) 1.516 7.677 ( -4.090 -3.451 0.000) 5.352 7.806 ( -3.965 -2.815 0.000) 4.862 7.870 ( -0.361 -4.265 -0.000) 4.280 7.951 ( 1.132 4.397 0.000) 4.540 8.058 ( -1.901 -0.836 0.000) 2.077 8.381 ( 10.525 7.285 -0.000) 12.800 9.547 ( -0.305 -0.386 -0.000) 0.491 9.675 ( -1.103 -4.113 -0.000) 4.258 9.725 ( -4.813 -0.039 0.000) 4.813 9.804 ( -2.221 -2.799 -0.000) 3.573 10.041 ( -2.025 -2.680 -0.000) 3.359 10.064 ( -4.099 -1.319 0.000) 4.305 10.083 ( -4.835 -2.243 0.000) 5.329 10.178 ( -4.494 -4.515 -0.000) 6.370 10.807 ( 3.222 1.117 -0.000) 3.410 10.822 ( 2.638 0.640 -0.000) 2.714 10.837 ( 3.049 0.222 -0.000) 3.058 11.165 ( 6.300 6.859 0.000) 9.313 17.123 ( -1.681 -0.296 0.000) 1.707 17.143 ( -1.103 -1.242 -0.000) 1.661 17.260 ( -5.897 -0.827 0.000) 5.955 17.449 ( -4.294 0.771 0.000) 4.363 17.641 ( -5.299 -2.563 0.000) 5.886 18.037 ( -11.404 -12.633 -0.000) 17.019 18.285 ( 7.616 6.624 -0.000) 10.094 18.542 ( 4.214 5.108 0.000) 6.622 18.724 ( -1.654 -3.377 -0.000) 3.761 19.057 ( 9.775 1.674 -0.000) 9.917 19.426 ( -1.531 1.481 0.000) 2.130 19.781 ( -1.710 -1.502 0.000) 2.276 ======================= Grid point 86 (15/20) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 18.525 -3.844 3.844) 19.306 1.643 ( 19.877 -5.992 5.992) 21.608 2.213 ( -10.276 5.137 -5.137) 12.585 2.245 ( -4.497 4.388 -4.388) 7.663 2.368 ( -8.885 1.599 -1.599) 9.168 2.430 ( 7.998 -2.314 2.314) 8.642 2.496 ( -6.908 -1.019 1.019) 7.057 2.647 ( -3.910 1.175 -1.175) 4.248 2.719 ( -1.919 -2.322 2.322) 3.803 2.930 ( 8.601 -0.692 0.692) 8.657 3.101 ( 6.661 1.496 -1.496) 6.989 3.189 ( 3.408 3.520 -3.520) 6.033 3.734 ( -8.046 3.159 -3.159) 9.203 3.837 ( -6.554 -0.781 0.781) 6.646 3.892 ( -6.076 0.986 -0.986) 6.234 4.401 ( -0.287 0.847 -0.847) 1.231 4.405 ( 1.770 2.008 -2.008) 3.346 4.457 ( -0.422 1.374 -1.374) 1.989 4.510 ( 3.033 0.933 -0.933) 3.308 4.552 ( -0.575 -2.239 2.239) 3.218 4.558 ( 0.754 -1.098 1.098) 1.726 4.674 ( -4.984 -1.252 1.252) 5.290 4.830 ( -0.525 1.891 -1.891) 2.726 4.910 ( -2.067 -1.057 1.057) 2.551 4.920 ( -0.597 -1.300 1.300) 1.933 5.020 ( -3.826 -3.488 3.488) 6.243 5.206 ( 5.241 8.102 -8.102) 12.600 5.332 ( 3.942 2.713 -2.713) 5.501 5.426 ( 5.853 1.992 -1.992) 6.495 5.453 ( -1.781 -0.622 0.622) 1.986 5.594 ( 2.245 1.832 -1.832) 3.428 5.662 ( -7.007 2.475 -2.475) 7.833 5.914 ( 2.601 -4.878 4.878) 7.372 5.951 ( 0.547 -3.580 3.580) 5.092 6.209 ( 4.265 -3.132 3.132) 6.149 6.211 ( -1.806 -1.042 1.042) 2.331 6.398 ( 7.916 -3.013 3.013) 8.990 6.424 ( 0.811 -4.038 4.038) 5.768 6.471 ( 12.019 -3.026 3.026) 12.758 6.575 ( 9.128 -0.967 0.967) 9.230 6.602 ( 8.880 -3.123 3.123) 9.917 6.758 ( -2.158 1.984 -1.984) 3.540 6.844 ( -4.938 1.467 -1.467) 5.356 6.915 ( -7.628 2.656 -2.656) 8.502 6.992 ( 6.131 -4.014 4.014) 8.356 7.080 ( -0.220 2.309 -2.309) 3.273 7.120 ( 1.657 4.881 -4.881) 7.099 7.279 ( -5.919 5.479 -5.479) 9.751 7.291 ( -0.209 -2.634 2.634) 3.730 7.481 ( -2.818 1.464 -1.464) 3.497 7.513 ( 0.179 0.896 -0.896) 1.280 7.568 ( -4.071 1.678 -1.678) 4.712 7.576 ( -0.808 0.990 -0.990) 1.616 7.663 ( -1.564 -1.289 1.289) 2.402 7.698 ( 1.232 2.648 -2.648) 3.943 7.756 ( -1.542 1.311 -1.311) 2.411 7.814 ( 0.342 0.064 -0.064) 0.354 8.002 ( -3.376 1.232 -1.232) 3.799 8.012 ( 1.546 3.004 -3.004) 4.521 8.438 ( 10.958 3.853 -3.853) 12.238 9.595 ( -0.749 -3.294 3.294) 4.718 9.604 ( -1.883 -3.701 3.701) 5.562 9.740 ( -6.334 -2.005 2.005) 6.940 9.770 ( -0.985 -0.655 0.655) 1.352 10.006 ( -7.283 1.145 -1.145) 7.460 10.029 ( -1.316 -1.212 1.212) 2.161 10.110 ( -5.122 -3.331 3.331) 6.959 10.122 ( -4.498 -0.920 0.920) 4.683 10.818 ( 3.891 0.314 -0.314) 3.917 10.828 ( 3.741 0.242 -0.242) 3.757 10.836 ( 3.826 0.009 -0.009) 3.826 11.222 ( 6.411 4.753 -4.753) 9.289 17.123 ( -1.737 -0.586 0.586) 1.925 17.128 ( -1.956 -0.605 0.605) 2.135 17.252 ( -7.863 -0.437 0.437) 7.887 17.485 ( -4.461 2.069 -2.069) 5.335 17.598 ( -7.399 -0.225 0.225) 7.406 17.926 ( -10.721 -9.266 9.266) 16.931 18.351 ( 8.315 2.950 -2.950) 9.303 18.559 ( 2.509 5.744 -5.744) 8.502 18.711 ( -0.371 -2.796 2.796) 3.971 19.074 ( 11.512 -2.789 2.789) 12.169 19.437 ( -2.090 2.520 -2.520) 4.132 19.770 ( -1.950 -1.075 1.075) 2.473 ======================= Grid point 92 (16/20) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 4.692 4.692 2.349) 7.039 1.967 ( 1.787 1.787 0.750) 2.636 1.983 ( 1.744 1.744 -2.681) 3.643 2.167 ( 0.431 0.431 -2.417) 2.493 2.182 ( -0.045 -0.045 3.283) 3.284 2.418 ( -6.710 -6.710 -4.065) 10.324 2.533 ( 0.168 0.168 1.720) 1.737 2.596 ( -1.356 -1.356 -2.060) 2.815 2.739 ( -3.150 -3.150 3.317) 5.554 3.074 ( 6.294 6.294 0.184) 8.903 3.120 ( 4.877 4.877 -1.065) 6.978 3.170 ( 3.638 3.638 -3.996) 6.515 3.639 ( -2.387 -2.387 -2.723) 4.337 3.784 ( -1.885 -1.885 2.535) 3.679 3.842 ( -3.371 -3.371 -2.393) 5.334 4.375 ( 1.740 1.740 1.228) 2.750 4.423 ( 0.551 0.551 -2.061) 2.203 4.426 ( 0.337 0.337 -2.082) 2.136 4.541 ( 0.861 0.861 3.385) 3.597 4.546 ( 3.861 3.861 1.800) 5.749 4.599 ( -2.462 -2.462 -0.051) 3.483 4.652 ( -1.749 -1.749 2.777) 3.719 4.792 ( -1.927 -1.927 -6.121) 6.700 4.921 ( -0.687 -0.687 1.486) 1.776 4.929 ( -0.019 -0.019 1.216) 1.216 5.010 ( -4.707 -4.707 3.066) 7.329 5.178 ( 8.190 8.190 -7.937) 14.042 5.319 ( 5.174 5.174 2.065) 7.604 5.455 ( 3.233 3.233 -6.228) 7.727 5.468 ( 0.901 0.901 3.202) 3.446 5.549 ( -0.887 -0.887 -2.519) 2.814 5.621 ( -2.017 -2.017 -5.201) 5.931 5.953 ( 1.194 1.194 10.428) 10.564 6.012 ( 1.338 1.338 2.904) 3.466 6.213 ( -1.525 -1.525 -0.213) 2.167 6.305 ( -4.519 -4.519 1.184) 6.500 6.445 ( -0.278 -0.278 3.207) 3.231 6.487 ( -2.232 -2.232 1.576) 3.528 6.632 ( 2.285 2.285 0.782) 3.324 6.663 ( -1.719 -1.719 1.090) 2.664 6.715 ( -0.759 -0.759 3.920) 4.065 6.721 ( 0.273 0.273 -2.146) 2.181 6.752 ( -1.388 -1.388 -2.106) 2.879 6.830 ( 2.150 2.150 -4.381) 5.333 7.005 ( 6.017 6.017 1.569) 8.652 7.106 ( -0.955 -0.955 -0.351) 1.396 7.150 ( 5.415 5.415 -9.321) 12.063 7.160 ( -0.380 -0.380 -0.467) 0.712 7.324 ( 0.025 0.025 3.420) 3.421 7.354 ( -0.154 -0.154 3.031) 3.039 7.508 ( 3.862 3.862 4.206) 6.894 7.515 ( -2.663 -2.663 -5.393) 6.577 7.581 ( -2.632 -2.632 -0.712) 3.790 7.674 ( 4.824 4.824 -0.150) 6.823 7.675 ( -0.470 -0.470 1.737) 1.860 7.726 ( -2.723 -2.723 -1.644) 4.187 7.854 ( 1.077 1.077 -1.738) 2.311 7.938 ( 0.652 0.652 -5.617) 5.692 8.005 ( 2.239 2.239 -3.740) 4.900 8.493 ( 7.942 7.942 -3.992) 11.920 9.597 ( -1.453 -1.453 6.456) 6.775 9.656 ( -3.999 -3.999 1.585) 5.873 9.683 ( -3.376 -3.376 3.058) 5.670 9.793 ( -0.668 -0.668 2.100) 2.303 9.919 ( -4.901 -4.901 -4.324) 8.169 10.046 ( -1.276 -1.276 1.727) 2.497 10.063 ( -3.392 -3.392 3.954) 6.217 10.109 ( -4.867 -4.867 0.796) 6.928 10.846 ( 1.937 1.937 -0.421) 2.772 10.857 ( 1.983 1.983 -0.256) 2.816 10.868 ( 1.638 1.638 -0.865) 2.473 11.232 ( 6.675 6.675 -4.332) 10.386 17.111 ( -0.953 -0.953 1.123) 1.755 17.123 ( -1.380 -1.380 0.113) 1.955 17.188 ( -4.008 -4.008 0.910) 5.740 17.435 ( -0.653 -0.653 3.326) 3.451 17.538 ( -4.549 -4.549 -2.810) 7.020 17.920 ( -10.973 -10.973 7.289) 17.145 18.401 ( 7.288 7.288 -0.202) 10.309 18.523 ( 2.895 2.895 -7.718) 8.737 18.730 ( -1.846 -1.846 2.879) 3.887 19.214 ( 5.405 5.405 3.936) 8.598 19.373 ( -0.716 -0.716 -4.434) 4.549 19.763 ( -1.853 -1.853 1.244) 2.901 ======================= Grid point 137 (17/20) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 20.508 -0.000 -0.000) 20.508 1.535 ( 20.508 -0.000 -0.000) 20.508 2.325 ( -11.771 0.000 0.000) 11.771 2.348 ( 18.446 -0.000 -0.000) 18.446 2.354 ( -8.326 0.000 0.000) 8.326 2.354 ( -8.326 0.000 0.000) 8.326 2.500 ( -8.944 0.000 0.000) 8.944 2.671 ( -3.981 0.000 0.000) 3.981 2.671 ( -3.981 0.000 0.000) 3.981 2.924 ( 8.536 -0.000 -0.000) 8.536 3.125 ( 7.694 -0.000 -0.000) 7.694 3.248 ( 4.455 -0.000 -0.000) 4.455 3.808 ( -9.018 0.000 0.000) 9.018 3.808 ( -9.018 0.000 0.000) 9.018 3.878 ( -10.766 0.000 0.000) 10.766 4.445 ( 0.459 -0.000 -0.000) 0.459 4.446 ( 2.011 -0.000 -0.000) 2.011 4.446 ( 2.011 -0.000 -0.000) 2.011 4.527 ( -1.819 0.000 0.000) 1.819 4.527 ( -1.819 0.000 0.000) 1.819 4.558 ( 5.069 -0.000 -0.000) 5.069 4.649 ( -6.120 0.000 0.000) 6.120 4.859 ( 1.540 -0.000 -0.000) 1.540 4.889 ( -3.832 0.000 0.000) 3.832 4.889 ( -3.832 0.000 0.000) 3.832 4.969 ( 0.508 -0.000 -0.000) 0.508 5.384 ( 5.923 -0.000 -0.000) 5.923 5.384 ( 5.923 -0.000 -0.000) 5.923 5.415 ( 6.438 -0.000 -0.000) 6.438 5.447 ( -4.447 0.000 0.000) 4.447 5.632 ( 2.235 -0.000 -0.000) 2.235 5.803 ( 3.278 -0.000 -0.000) 3.278 5.803 ( 3.278 -0.000 -0.000) 3.278 5.810 ( -7.927 0.000 0.000) 7.927 6.189 ( 3.986 -0.000 -0.000) 3.986 6.197 ( -1.381 0.000 0.000) 1.381 6.334 ( 2.861 -0.000 -0.000) 2.861 6.334 ( 2.861 -0.000 -0.000) 2.861 6.408 ( 16.264 -0.000 -0.000) 16.264 6.559 ( 8.597 -0.000 -0.000) 8.597 6.559 ( 8.597 -0.000 -0.000) 8.597 6.834 ( 8.204 -0.000 -0.000) 8.204 6.869 ( -1.747 0.000 0.000) 1.747 6.869 ( -1.747 0.000 0.000) 1.747 6.955 ( -12.791 0.000 0.000) 12.791 7.191 ( -0.694 0.000 0.000) 0.694 7.193 ( 2.114 -0.000 -0.000) 2.114 7.193 ( 2.114 -0.000 -0.000) 2.114 7.373 ( -6.458 0.000 0.000) 6.458 7.508 ( 2.173 -0.000 -0.000) 2.173 7.524 ( -2.549 0.000 0.000) 2.549 7.591 ( -3.914 0.000 0.000) 3.914 7.591 ( -3.914 0.000 0.000) 3.914 7.638 ( -3.608 0.000 0.000) 3.608 7.790 ( -4.296 0.000 0.000) 4.296 7.808 ( 3.386 -0.000 -0.000) 3.386 7.808 ( 3.386 -0.000 -0.000) 3.386 7.968 ( -3.510 0.000 0.000) 3.510 8.060 ( 0.700 -0.000 -0.000) 0.700 8.498 ( 11.348 -0.000 -0.000) 11.348 9.542 ( -0.990 0.000 0.000) 0.990 9.542 ( -0.990 0.000 0.000) 0.990 9.708 ( -6.368 0.000 0.000) 6.368 9.759 ( -1.263 0.000 0.000) 1.263 10.027 ( -2.147 0.000 0.000) 2.147 10.033 ( -7.245 0.000 0.000) 7.245 10.033 ( -7.245 0.000 0.000) 7.245 10.097 ( -4.934 0.000 0.000) 4.934 10.828 ( 5.124 -0.000 -0.000) 5.124 10.832 ( 4.474 -0.000 -0.000) 4.474 10.832 ( 4.474 -0.000 -0.000) 4.474 11.300 ( 6.012 -0.000 -0.000) 6.012 17.113 ( -2.343 0.000 0.000) 2.343 17.113 ( -2.343 0.000 0.000) 2.343 17.247 ( -8.859 0.000 0.000) 8.859 17.592 ( -7.311 0.000 0.000) 7.311 17.592 ( -7.311 0.000 0.000) 7.311 17.701 ( -10.322 0.000 0.000) 10.322 18.406 ( 7.908 -0.000 -0.000) 7.908 18.662 ( 0.556 -0.000 -0.000) 0.556 18.662 ( 0.556 -0.000 -0.000) 0.556 19.018 ( 14.172 -0.000 -0.000) 14.172 19.476 ( -1.789 0.000 0.000) 1.789 19.754 ( -2.099 0.000 0.000) 2.099 ======================= Grid point 144 (18/20) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 13.422 -2.360 -0.000) 13.627 1.851 ( 14.062 -6.054 -0.000) 15.310 2.115 ( -8.802 4.863 0.000) 10.056 2.202 ( -5.239 5.164 0.000) 7.356 2.234 ( -4.561 3.326 0.000) 5.645 2.369 ( -8.111 -3.833 0.000) 8.971 2.517 ( 2.297 -0.191 -0.000) 2.305 2.616 ( -1.997 -0.290 0.000) 2.018 2.643 ( -4.047 -3.524 0.000) 5.367 3.113 ( 13.448 0.961 -0.000) 13.483 3.211 ( 5.911 3.343 -0.000) 6.791 3.270 ( 3.001 4.471 0.000) 5.384 3.661 ( -6.176 0.755 0.000) 6.222 3.701 ( -6.552 -2.392 0.000) 6.974 3.782 ( -7.887 -5.195 0.000) 9.444 4.407 ( 0.762 3.221 0.000) 3.310 4.456 ( -0.065 0.221 0.000) 0.230 4.465 ( -0.069 0.580 0.000) 0.584 4.516 ( 0.816 0.567 -0.000) 0.993 4.547 ( 0.301 -3.166 -0.000) 3.181 4.586 ( -3.196 -1.157 0.000) 3.399 4.622 ( 6.261 4.397 -0.000) 7.651 4.843 ( -1.923 -0.725 0.000) 2.055 4.862 ( -2.892 -2.533 0.000) 3.844 4.910 ( 2.341 -1.812 -0.000) 2.961 4.962 ( -0.953 1.184 0.000) 1.520 5.350 ( 2.457 7.096 0.000) 7.509 5.412 ( 6.800 6.272 -0.000) 9.251 5.466 ( 5.015 1.100 -0.000) 5.135 5.534 ( 4.080 -0.543 -0.000) 4.116 5.617 ( -1.859 4.821 0.000) 5.167 5.667 ( -0.980 0.238 0.000) 1.009 5.847 ( 3.647 1.965 -0.000) 4.143 5.971 ( 3.783 -6.319 -0.000) 7.365 6.183 ( -0.786 -1.020 -0.000) 1.288 6.241 ( -0.524 -2.356 -0.000) 2.414 6.380 ( -1.777 -4.479 -0.000) 4.818 6.407 ( -2.439 -5.690 -0.000) 6.191 6.569 ( -0.574 -1.119 -0.000) 1.258 6.596 ( -3.764 -3.070 0.000) 4.857 6.677 ( 11.131 -3.037 -0.000) 11.538 6.726 ( -13.529 -0.470 0.000) 13.537 6.834 ( 4.505 7.632 0.000) 8.863 6.927 ( 7.248 2.160 -0.000) 7.563 7.049 ( 5.321 -5.756 -0.000) 7.839 7.109 ( 2.346 7.184 0.000) 7.557 7.179 ( 2.342 3.075 0.000) 3.866 7.254 ( 1.070 -2.944 -0.000) 3.132 7.312 ( 0.678 1.699 0.000) 1.829 7.424 ( -4.023 8.891 0.000) 9.759 7.496 ( -1.789 -1.151 0.000) 2.127 7.521 ( -3.239 0.078 0.000) 3.240 7.571 ( -2.580 -2.536 0.000) 3.617 7.618 ( -1.967 -2.528 -0.000) 3.203 7.709 ( -4.928 0.024 0.000) 4.928 7.784 ( 6.155 7.780 0.000) 9.920 7.873 ( 3.596 0.022 -0.000) 3.596 7.982 ( -0.410 -1.574 -0.000) 1.627 8.064 ( 2.078 1.912 -0.000) 2.824 8.618 ( 8.600 4.336 -0.000) 9.631 9.532 ( -0.625 -0.459 0.000) 0.775 9.570 ( -1.713 -4.719 -0.000) 5.020 9.629 ( -5.655 -1.565 0.000) 5.868 9.762 ( 0.255 -0.958 -0.000) 0.992 9.933 ( -7.007 -2.216 0.000) 7.349 9.935 ( -6.362 -2.561 0.000) 6.859 10.008 ( -2.517 -1.544 0.000) 2.953 10.046 ( -4.649 -2.989 0.000) 5.527 10.878 ( 3.216 1.497 -0.000) 3.547 10.884 ( 3.109 1.187 -0.000) 3.328 10.893 ( 3.060 0.596 -0.000) 3.117 11.354 ( 6.007 4.476 -0.000) 7.491 17.085 ( -1.981 -0.820 0.000) 2.144 17.094 ( -1.883 -1.850 0.000) 2.639 17.143 ( -5.814 -1.392 0.000) 5.978 17.430 ( -3.406 3.590 0.000) 4.949 17.514 ( -5.256 -2.479 0.000) 5.812 17.677 ( -10.514 -11.053 -0.000) 15.255 18.493 ( 7.587 4.185 -0.000) 8.665 18.639 ( 0.801 2.762 0.000) 2.876 18.675 ( -0.607 -1.276 -0.000) 1.413 19.217 ( 9.825 -0.312 -0.000) 9.830 19.422 ( -2.715 2.040 0.000) 3.396 19.731 ( -1.839 -1.055 0.000) 2.120 ======================= Grid point 152 (19/20) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 1.592 1.592 -1.592) 2.757 2.007 ( -1.384 -1.384 -2.413) 3.107 2.007 ( 1.147 1.147 2.650) 3.107 2.190 ( 0.699 0.699 -1.072) 1.458 2.190 ( 0.948 0.948 -0.575) 1.458 2.262 ( -2.011 -2.011 2.011) 3.484 2.551 ( -1.194 -1.194 -1.727) 2.415 2.551 ( 0.753 0.753 2.168) 2.415 2.638 ( -3.460 -3.460 3.460) 5.992 3.254 ( 3.835 3.835 -3.835) 6.642 3.263 ( 3.556 3.556 -3.967) 6.405 3.263 ( 3.830 3.830 -3.419) 6.405 3.582 ( -1.017 -1.017 1.017) 1.762 3.693 ( -5.512 -5.512 2.664) 8.238 3.693 ( -3.614 -3.614 6.461) 8.238 4.419 ( 0.703 0.703 -0.703) 1.217 4.444 ( 0.529 0.529 -1.388) 1.577 4.444 ( 1.102 1.102 -0.243) 1.577 4.546 ( -1.329 -1.329 0.467) 1.937 4.546 ( -0.755 -0.755 1.617) 1.937 4.556 ( -0.624 -0.624 0.624) 1.080 4.739 ( -0.288 -0.288 -6.469) 6.482 4.739 ( 4.216 4.216 2.541) 6.482 4.880 ( -3.373 -3.373 3.373) 5.843 4.944 ( 0.316 0.316 -1.642) 1.702 4.944 ( 1.200 1.200 0.127) 1.702 5.429 ( 7.413 7.413 -7.413) 12.841 5.444 ( -0.119 -0.119 -7.763) 7.764 5.444 ( 5.135 5.135 2.747) 7.764 5.573 ( 1.357 1.357 -5.047) 5.400 5.573 ( 3.817 3.817 -0.126) 5.400 5.664 ( 1.811 1.811 -1.811) 3.137 6.003 ( -1.499 -1.499 -2.061) 2.956 6.003 ( 0.874 0.874 2.685) 2.956 6.139 ( -4.281 -4.281 4.281) 7.415 6.179 ( -0.855 -0.855 0.855) 1.482 6.386 ( -5.025 -5.025 4.569) 8.448 6.386 ( -4.721 -4.721 5.177) 8.448 6.565 ( -1.414 -1.414 1.414) 2.448 6.577 ( -4.315 -4.315 1.276) 6.234 6.577 ( -2.289 -2.289 5.328) 6.234 6.789 ( 2.663 2.663 -2.663) 4.613 6.907 ( 1.789 1.789 -8.031) 8.420 6.907 ( 5.950 5.950 0.292) 8.420 7.103 ( -2.729 -2.729 2.729) 4.727 7.166 ( 3.054 3.054 -5.798) 7.230 7.166 ( 4.883 4.883 -2.139) 7.230 7.319 ( 4.992 4.992 -4.992) 8.646 7.360 ( -0.594 -0.594 -3.292) 3.397 7.360 ( 1.997 1.997 1.889) 3.397 7.454 ( 0.024 0.024 -0.024) 0.041 7.499 ( -2.524 -2.524 1.366) 3.822 7.499 ( -1.752 -1.752 2.911) 3.822 7.642 ( -3.749 -3.749 0.924) 5.382 7.642 ( -1.865 -1.865 4.691) 5.382 7.836 ( 4.789 4.789 -4.789) 8.295 7.941 ( 0.123 0.123 -4.555) 4.558 7.941 ( 3.077 3.077 1.355) 4.558 8.080 ( 2.024 2.024 -2.024) 3.505 8.685 ( 4.519 4.519 -4.519) 7.828 9.551 ( -2.365 -2.365 1.114) 3.525 9.551 ( -1.531 -1.531 2.782) 3.525 9.578 ( -2.683 -2.683 2.683) 4.646 9.800 ( -2.713 -2.713 -2.281) 4.463 9.800 ( 0.617 0.617 4.377) 4.463 9.918 ( -5.488 -5.488 5.488) 9.505 9.998 ( -2.323 -2.323 1.246) 3.513 9.998 ( -1.605 -1.605 2.682) 3.513 10.902 ( 1.668 1.668 -1.668) 2.889 10.914 ( 1.232 1.232 -1.624) 2.382 10.914 ( 1.493 1.493 -1.102) 2.382 11.399 ( 4.015 4.015 -4.015) 6.953 17.077 ( -1.493 -1.493 1.101) 2.381 17.077 ( -1.232 -1.232 1.623) 2.381 17.090 ( -2.135 -2.135 2.135) 3.699 17.429 ( -2.064 -2.064 -1.096) 3.118 17.429 ( 0.042 0.042 3.117) 3.118 17.615 ( -8.441 -8.441 8.441) 14.620 18.588 ( 1.618 1.618 -6.076) 6.493 18.588 ( 4.590 4.590 -0.131) 6.493 18.687 ( -1.235 -1.235 1.235) 2.138 19.349 ( -0.744 -0.744 -5.255) 5.359 19.349 ( 3.255 3.255 2.744) 5.359 19.717 ( -1.050 -1.050 1.050) 1.819 ======================= Grid point 208 (20/20) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( 5.175 -0.000 -0.000) 5.175 1.957 ( 5.175 -0.000 -0.000) 5.175 2.032 ( -5.923 0.000 0.000) 5.923 2.208 ( 0.501 -0.000 -0.000) 0.501 2.208 ( 0.501 -0.000 -0.000) 0.501 2.258 ( -4.514 0.000 0.000) 4.514 2.541 ( 0.523 -0.000 -0.000) 0.523 2.565 ( -2.545 0.000 0.000) 2.545 2.565 ( -2.545 0.000 0.000) 2.545 3.296 ( 7.940 -0.000 -0.000) 7.940 3.321 ( 4.917 -0.000 -0.000) 4.917 3.346 ( 1.822 -0.000 -0.000) 1.822 3.589 ( -4.508 0.000 0.000) 4.508 3.589 ( -4.508 0.000 0.000) 4.508 3.609 ( -6.340 0.000 0.000) 6.340 4.443 ( -0.466 0.000 0.000) 0.466 4.445 ( -0.757 0.000 0.000) 0.757 4.445 ( -0.757 0.000 0.000) 0.757 4.534 ( 0.727 -0.000 -0.000) 0.727 4.534 ( 0.727 -0.000 -0.000) 0.727 4.545 ( -1.004 0.000 0.000) 1.004 4.761 ( 5.190 -0.000 -0.000) 5.190 4.809 ( -1.200 0.000 0.000) 1.200 4.809 ( -1.200 0.000 0.000) 1.200 4.942 ( 2.522 -0.000 -0.000) 2.522 4.969 ( -0.673 0.000 0.000) 0.673 5.472 ( 8.337 -0.000 -0.000) 8.337 5.552 ( 2.444 -0.000 -0.000) 2.444 5.578 ( 4.803 -0.000 -0.000) 4.803 5.578 ( 4.803 -0.000 -0.000) 4.803 5.640 ( -2.655 0.000 0.000) 2.655 5.694 ( 1.441 -0.000 -0.000) 1.441 5.953 ( 6.730 -0.000 -0.000) 6.730 5.953 ( 6.730 -0.000 -0.000) 6.730 6.164 ( -0.824 0.000 0.000) 0.824 6.173 ( -11.638 0.000 0.000) 11.638 6.250 ( -7.918 0.000 0.000) 7.918 6.250 ( -7.918 0.000 0.000) 7.918 6.543 ( -1.022 0.000 0.000) 1.022 6.543 ( -1.022 0.000 0.000) 1.022 6.553 ( -4.220 0.000 0.000) 4.220 6.819 ( 9.062 -0.000 -0.000) 9.062 6.988 ( -0.565 0.000 0.000) 0.565 6.988 ( -0.565 0.000 0.000) 0.565 7.000 ( -0.402 0.000 0.000) 0.402 7.245 ( 7.882 -0.000 -0.000) 7.882 7.315 ( 9.025 -0.000 -0.000) 9.025 7.315 ( 9.025 -0.000 -0.000) 9.025 7.325 ( 1.719 -0.000 -0.000) 1.719 7.438 ( -1.738 0.000 0.000) 1.738 7.449 ( -2.954 0.000 0.000) 2.954 7.498 ( -5.086 0.000 0.000) 5.086 7.511 ( -3.182 0.000 0.000) 3.182 7.511 ( -3.182 0.000 0.000) 3.182 7.589 ( -9.212 0.000 0.000) 9.212 7.944 ( 3.896 -0.000 -0.000) 3.896 7.944 ( 3.896 -0.000 -0.000) 3.896 7.966 ( 1.241 -0.000 -0.000) 1.241 8.112 ( 1.755 -0.000 -0.000) 1.755 8.755 ( 4.812 -0.000 -0.000) 4.812 9.519 ( -0.514 0.000 0.000) 0.514 9.519 ( -0.514 0.000 0.000) 0.514 9.543 ( -3.584 0.000 0.000) 3.584 9.764 ( 0.661 -0.000 -0.000) 0.661 9.813 ( -5.443 0.000 0.000) 5.443 9.813 ( -5.443 0.000 0.000) 5.443 9.962 ( -1.585 0.000 0.000) 1.585 9.970 ( -2.616 0.000 0.000) 2.616 10.934 ( 1.879 -0.000 -0.000) 1.879 10.934 ( 1.879 -0.000 -0.000) 1.879 10.934 ( 1.817 -0.000 -0.000) 1.817 11.461 ( 3.537 -0.000 -0.000) 3.537 17.051 ( -1.397 0.000 0.000) 1.397 17.051 ( -1.397 0.000 0.000) 1.397 17.063 ( -3.153 0.000 0.000) 3.153 17.431 ( -2.894 0.000 0.000) 2.894 17.431 ( -2.894 0.000 0.000) 2.894 17.448 ( -5.081 0.000 0.000) 5.081 18.619 ( 4.821 -0.000 -0.000) 4.821 18.660 ( -0.303 0.000 0.000) 0.303 18.660 ( -0.303 0.000 0.000) 0.303 19.335 ( 5.858 -0.000 -0.000) 5.858 19.400 ( -2.433 0.000 0.000) 2.433 19.702 ( -0.966 0.000 0.000) 0.966 =================== 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 3/28812 10.0 350.073 350.073 350.073 0.000 0.000 -0.000 3/28812 20.0 148.501 148.501 148.501 0.000 0.000 -0.000 3/28812 30.0 63.726 63.726 63.726 0.000 0.000 -0.000 3/28812 40.0 33.366 33.366 33.366 0.000 0.000 -0.000 3/28812 50.0 20.148 20.148 20.148 0.000 0.000 -0.000 3/28812 60.0 13.567 13.567 13.567 0.000 0.000 -0.000 3/28812 70.0 9.917 9.917 9.917 0.000 0.000 -0.000 3/28812 80.0 7.704 7.704 7.704 0.000 0.000 -0.000 3/28812 90.0 6.259 6.259 6.259 0.000 0.000 -0.000 3/28812 100.0 5.259 5.259 5.259 0.000 0.000 -0.000 3/28812 110.0 4.533 4.533 4.533 0.000 0.000 -0.000 3/28812 120.0 3.985 3.985 3.985 0.000 0.000 -0.000 3/28812 130.0 3.557 3.557 3.557 0.000 0.000 -0.000 3/28812 140.0 3.216 3.216 3.216 0.000 0.000 -0.000 3/28812 150.0 2.936 2.936 2.936 0.000 0.000 -0.000 3/28812 160.0 2.704 2.704 2.704 0.000 0.000 -0.000 3/28812 170.0 2.508 2.508 2.508 0.000 0.000 -0.000 3/28812 180.0 2.339 2.339 2.339 0.000 0.000 -0.000 3/28812 190.0 2.194 2.194 2.194 0.000 0.000 -0.000 3/28812 200.0 2.066 2.066 2.066 0.000 0.000 -0.000 3/28812 210.0 1.953 1.953 1.953 0.000 0.000 -0.000 3/28812 220.0 1.853 1.853 1.853 0.000 0.000 -0.000 3/28812 230.0 1.763 1.763 1.763 0.000 0.000 -0.000 3/28812 240.0 1.682 1.682 1.682 0.000 0.000 -0.000 3/28812 250.0 1.609 1.609 1.609 0.000 0.000 -0.000 3/28812 260.0 1.542 1.542 1.542 0.000 0.000 -0.000 3/28812 270.0 1.480 1.480 1.480 0.000 0.000 -0.000 3/28812 280.0 1.424 1.424 1.424 0.000 0.000 -0.000 3/28812 290.0 1.372 1.372 1.372 0.000 0.000 -0.000 3/28812 300.0 1.324 1.324 1.324 0.000 0.000 -0.000 3/28812 310.0 1.279 1.279 1.279 0.000 0.000 -0.000 3/28812 320.0 1.237 1.237 1.237 0.000 0.000 -0.000 3/28812 330.0 1.198 1.198 1.198 0.000 0.000 -0.000 3/28812 340.0 1.162 1.162 1.162 0.000 0.000 -0.000 3/28812 350.0 1.127 1.127 1.127 0.000 0.000 -0.000 3/28812 360.0 1.095 1.095 1.095 0.000 0.000 -0.000 3/28812 370.0 1.065 1.065 1.065 0.000 0.000 -0.000 3/28812 380.0 1.036 1.036 1.036 0.000 0.000 -0.000 3/28812 390.0 1.009 1.009 1.009 0.000 0.000 -0.000 3/28812 400.0 0.983 0.983 0.983 0.000 0.000 -0.000 3/28812 410.0 0.959 0.959 0.959 0.000 0.000 -0.000 3/28812 420.0 0.936 0.936 0.936 0.000 0.000 -0.000 3/28812 430.0 0.914 0.914 0.914 0.000 0.000 -0.000 3/28812 440.0 0.893 0.893 0.893 0.000 0.000 -0.000 3/28812 450.0 0.873 0.873 0.873 0.000 0.000 -0.000 3/28812 460.0 0.853 0.853 0.853 0.000 0.000 -0.000 3/28812 470.0 0.835 0.835 0.835 0.000 0.000 -0.000 3/28812 480.0 0.818 0.818 0.818 0.000 0.000 -0.000 3/28812 490.0 0.801 0.801 0.801 0.000 0.000 -0.000 3/28812 500.0 0.785 0.785 0.785 0.000 0.000 -0.000 3/28812 510.0 0.769 0.769 0.769 0.000 0.000 -0.000 3/28812 520.0 0.754 0.754 0.754 0.000 0.000 -0.000 3/28812 530.0 0.740 0.740 0.740 0.000 0.000 -0.000 3/28812 540.0 0.726 0.726 0.726 0.000 0.000 -0.000 3/28812 550.0 0.713 0.713 0.713 0.000 0.000 -0.000 3/28812 560.0 0.700 0.700 0.700 0.000 0.000 -0.000 3/28812 570.0 0.688 0.688 0.688 0.000 0.000 -0.000 3/28812 580.0 0.676 0.676 0.676 0.000 0.000 -0.000 3/28812 590.0 0.665 0.665 0.665 0.000 0.000 -0.000 3/28812 600.0 0.654 0.654 0.654 0.000 0.000 -0.000 3/28812 610.0 0.643 0.643 0.643 0.000 0.000 -0.000 3/28812 620.0 0.632 0.632 0.632 0.000 0.000 -0.000 3/28812 630.0 0.622 0.622 0.622 0.000 0.000 -0.000 3/28812 640.0 0.613 0.613 0.613 0.000 0.000 -0.000 3/28812 650.0 0.603 0.603 0.603 0.000 0.000 -0.000 3/28812 660.0 0.594 0.594 0.594 0.000 0.000 -0.000 3/28812 670.0 0.585 0.585 0.585 0.000 0.000 -0.000 3/28812 680.0 0.577 0.577 0.577 0.000 0.000 -0.000 3/28812 690.0 0.568 0.568 0.568 0.000 0.000 -0.000 3/28812 700.0 0.560 0.560 0.560 0.000 0.000 -0.000 3/28812 710.0 0.552 0.552 0.552 0.000 0.000 -0.000 3/28812 720.0 0.545 0.545 0.545 0.000 0.000 -0.000 3/28812 730.0 0.537 0.537 0.537 0.000 0.000 -0.000 3/28812 740.0 0.530 0.530 0.530 0.000 0.000 -0.000 3/28812 750.0 0.523 0.523 0.523 0.000 0.000 -0.000 3/28812 760.0 0.516 0.516 0.516 0.000 0.000 -0.000 3/28812 770.0 0.510 0.510 0.510 0.000 0.000 -0.000 3/28812 780.0 0.503 0.503 0.503 0.000 0.000 -0.000 3/28812 790.0 0.497 0.497 0.497 0.000 0.000 -0.000 3/28812 800.0 0.491 0.491 0.491 0.000 0.000 -0.000 3/28812 810.0 0.485 0.485 0.485 0.000 0.000 -0.000 3/28812 820.0 0.479 0.479 0.479 0.000 0.000 -0.000 3/28812 830.0 0.473 0.473 0.473 0.000 0.000 -0.000 3/28812 840.0 0.467 0.467 0.467 0.000 0.000 -0.000 3/28812 850.0 0.462 0.462 0.462 0.000 0.000 -0.000 3/28812 860.0 0.457 0.457 0.457 0.000 0.000 -0.000 3/28812 870.0 0.451 0.451 0.451 0.000 0.000 -0.000 3/28812 880.0 0.446 0.446 0.446 0.000 0.000 -0.000 3/28812 890.0 0.441 0.441 0.441 0.000 0.000 -0.000 3/28812 900.0 0.436 0.436 0.436 0.000 0.000 -0.000 3/28812 910.0 0.432 0.432 0.432 0.000 0.000 -0.000 3/28812 920.0 0.427 0.427 0.427 0.000 0.000 -0.000 3/28812 930.0 0.422 0.422 0.422 0.000 0.000 -0.000 3/28812 940.0 0.418 0.418 0.418 0.000 0.000 -0.000 3/28812 950.0 0.414 0.414 0.414 0.000 0.000 -0.000 3/28812 960.0 0.409 0.409 0.409 0.000 0.000 -0.000 3/28812 970.0 0.405 0.405 0.405 0.000 0.000 -0.000 3/28812 980.0 0.401 0.401 0.401 0.000 0.000 -0.000 3/28812 990.0 0.397 0.397 0.397 0.000 0.000 -0.000 3/28812 1000.0 0.393 0.393 0.393 0.000 0.000 -0.000 3/28812 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:42:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|