----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:23:49]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.982922008568684 4.031591901377285 5.799758223333326 b -6.982922008568671 4.031591901377285 5.799758223333326 c 0.000000000000008 -8.063183802754581 5.799758223333326 Atomic positions (fractional): *1 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 2 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 *3 Rb 0.63048242258294 0.86951757741706 0.25000000000000 85.468 4 Rb 0.25000000000000 0.63048242258294 0.86951757741706 85.468 5 Rb 0.86951757741706 0.25000000000000 0.63048242258294 85.468 6 Rb 0.36951757741706 0.13048242258294 0.75000000000000 85.468 7 Rb 0.75000000000000 0.36951757741706 0.13048242258294 85.468 8 Rb 0.13048242258294 0.75000000000000 0.36951757741706 85.468 *9 I 0.55938769216119 0.20335592887829 0.43020983746360 126.904 10 I 0.70335592887829 0.05938769216119 0.93020983746360 126.904 11 I 0.05938769216118 0.93020983746360 0.70335592887829 126.904 12 I 0.44061230783882 0.79664407112171 0.56979016253640 126.904 13 I 0.93020983746360 0.70335592887829 0.05938769216118 126.904 14 I 0.56979016253640 0.44061230783882 0.79664407112171 126.904 15 I 0.79664407112171 0.56979016253640 0.44061230783882 126.904 16 I 0.43020983746360 0.55938769216119 0.20335592887829 126.904 17 I 0.94061230783882 0.06979016253640 0.29664407112171 126.904 18 I 0.29664407112171 0.94061230783882 0.06979016253640 126.904 19 I 0.06979016253640 0.29664407112171 0.94061230783882 126.904 20 I 0.20335592887829 0.43020983746360 0.55938769216119 126.904 *21 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 22 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.965844017137357 0.000000000000000 0.000000000000000 b -6.982922008568679 12.094775704131866 0.000000000000000 c 0.000000000000000 0.000000000000000 17.399274669999997 Atomic positions (fractional): *1 Rb 0.33333333333333 0.66666666666667 0.91666666666667 85.468 > 1 2 Rb 0.33333333333333 0.66666666666667 0.41666666666667 85.468 > 2 *3 Rb 0.38048242258294 0.00000000000000 0.25000000000000 85.468 > 3 4 Rb 0.00000000000000 0.38048242258294 0.25000000000000 85.468 > 4 5 Rb 0.61951757741706 0.61951757741706 0.25000000000000 85.468 > 5 6 Rb 0.28618424408372 0.33333333333333 0.08333333333333 85.468 > 6 7 Rb 0.66666666666667 0.95285091075039 0.08333333333333 85.468 > 7 8 Rb 0.04714908924961 0.71381575591628 0.08333333333333 85.468 > 8 9 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 1 10 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 2 11 Rb 0.04714908924961 0.33333333333333 0.58333333333333 85.468 > 3 12 Rb 0.66666666666667 0.71381575591628 0.58333333333333 85.468 > 4 13 Rb 0.28618424408372 0.95285091075039 0.58333333333333 85.468 > 5 14 Rb 0.95285091075039 0.66666666666667 0.41666666666667 85.468 > 6 15 Rb 0.33333333333333 0.28618424408372 0.41666666666667 85.468 > 7 16 Rb 0.71381575591628 0.04714908924961 0.41666666666667 85.468 > 8 17 Rb 0.66666666666667 0.33333333333333 0.58333333333333 85.468 > 1 18 Rb 0.66666666666667 0.33333333333333 0.08333333333333 85.468 > 2 19 Rb 0.71381575591628 0.66666666666667 0.91666666666667 85.468 > 3 20 Rb 0.33333333333333 0.04714908924961 0.91666666666667 85.468 > 4 21 Rb 0.95285091075039 0.28618424408372 0.91666666666667 85.468 > 5 22 Rb 0.61951757741706 0.00000000000000 0.75000000000000 85.468 > 6 23 Rb 0.00000000000000 0.61951757741706 0.75000000000000 85.468 > 7 24 Rb 0.38048242258294 0.38048242258294 0.75000000000000 85.468 > 8 *25 I 0.49506987266016 0.63410798203743 0.06431781950103 126.904 > 9 26 I 0.47237144271060 0.30077464870409 0.23098448616769 126.904 > 10 27 I 0.82840320599349 0.52762855728940 0.23098448616769 126.904 > 11 28 I 0.17159679400651 0.69922535129591 0.26901551383231 126.904 > 12 29 I 0.69922535129591 0.17159679400651 0.23098448616769 126.904 > 13 30 I 0.30077464870409 0.47237144271060 0.26901551383231 126.904 > 14 31 I 0.52762855728940 0.82840320599349 0.26901551383231 126.904 > 15 32 I 0.36589201796257 0.86096189062273 0.06431781950103 126.904 > 16 33 I 0.83826346067317 0.80570477604393 0.10234884716564 126.904 > 17 34 I 0.19429522395606 0.03255868462924 0.10234884716564 126.904 > 18 35 I 0.96744131537076 0.16173653932682 0.10234884716564 126.904 > 19 36 I 0.13903810937727 0.50493012733984 0.06431781950103 126.904 > 20 37 I 0.16173653932682 0.96744131537076 0.39765115283436 126.904 > 9 38 I 0.13903810937727 0.63410798203743 0.56431781950103 126.904 > 10 39 I 0.49506987266016 0.86096189062273 0.56431781950103 126.904 > 11 40 I 0.83826346067317 0.03255868462924 0.60234884716564 126.904 > 12 41 I 0.36589201796257 0.50493012733984 0.56431781950103 126.904 > 13 42 I 0.96744131537076 0.80570477604393 0.60234884716564 126.904 > 14 43 I 0.19429522395606 0.16173653932682 0.60234884716564 126.904 > 15 44 I 0.03255868462924 0.19429522395606 0.39765115283436 126.904 > 16 45 I 0.50493012733984 0.13903810937727 0.43568218049897 126.904 > 17 46 I 0.86096189062273 0.36589201796257 0.43568218049897 126.904 > 18 47 I 0.63410798203743 0.49506987266016 0.43568218049897 126.904 > 19 48 I 0.80570477604393 0.83826346067317 0.39765115283436 126.904 > 20 49 I 0.82840320599349 0.30077464870409 0.73098448616769 126.904 > 9 50 I 0.80570477604393 0.96744131537076 0.89765115283436 126.904 > 10 51 I 0.16173653932682 0.19429522395606 0.89765115283436 126.904 > 11 52 I 0.50493012733984 0.36589201796257 0.93568218049897 126.904 > 12 53 I 0.03255868462924 0.83826346067317 0.89765115283436 126.904 > 13 54 I 0.63410798203743 0.13903810937727 0.93568218049897 126.904 > 14 55 I 0.86096189062273 0.49506987266016 0.93568218049897 126.904 > 15 56 I 0.69922535129591 0.52762855728940 0.73098448616769 126.904 > 16 57 I 0.17159679400651 0.47237144271060 0.76901551383231 126.904 > 17 58 I 0.52762855728940 0.69922535129591 0.76901551383231 126.904 > 18 59 I 0.30077464870409 0.82840320599349 0.76901551383231 126.904 > 19 60 I 0.47237144271060 0.17159679400651 0.73098448616769 126.904 > 20 *61 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 21 62 Yb 0.33333333333333 0.66666666666667 0.16666666666667 173.054 > 22 63 Yb 0.66666666666667 0.33333333333333 0.33333333333333 173.054 > 21 64 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 22 65 Yb 0.33333333333333 0.66666666666667 0.66666666666667 173.054 > 21 66 Yb 0.66666666666667 0.33333333333333 0.83333333333333 173.054 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.965844017137357 0.000000000000000 0.000000000000000 b -6.982922008568679 12.094775704131866 0.000000000000000 c 0.000000000000000 0.000000000000000 17.399274669999997 Atomic positions (fractional): *1 Rb 0.33333333333333 0.66666666666667 0.91666666666667 85.468 > 1 2 Rb 0.33333333333333 0.66666666666667 0.41666666666667 85.468 > 2 *3 Rb 0.38048242258294 0.00000000000000 0.25000000000000 85.468 > 3 4 Rb 0.00000000000000 0.38048242258294 0.25000000000000 85.468 > 4 5 Rb 0.61951757741706 0.61951757741706 0.25000000000000 85.468 > 5 6 Rb 0.28618424408372 0.33333333333333 0.08333333333333 85.468 > 6 7 Rb 0.66666666666667 0.95285091075039 0.08333333333333 85.468 > 7 8 Rb 0.04714908924961 0.71381575591628 0.08333333333333 85.468 > 8 9 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 1 10 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 2 11 Rb 0.04714908924961 0.33333333333333 0.58333333333333 85.468 > 3 12 Rb 0.66666666666667 0.71381575591628 0.58333333333333 85.468 > 4 13 Rb 0.28618424408372 0.95285091075039 0.58333333333333 85.468 > 5 14 Rb 0.95285091075039 0.66666666666667 0.41666666666667 85.468 > 6 15 Rb 0.33333333333333 0.28618424408372 0.41666666666667 85.468 > 7 16 Rb 0.71381575591628 0.04714908924961 0.41666666666667 85.468 > 8 17 Rb 0.66666666666667 0.33333333333333 0.58333333333333 85.468 > 1 18 Rb 0.66666666666667 0.33333333333333 0.08333333333333 85.468 > 2 19 Rb 0.71381575591628 0.66666666666667 0.91666666666667 85.468 > 3 20 Rb 0.33333333333333 0.04714908924961 0.91666666666667 85.468 > 4 21 Rb 0.95285091075039 0.28618424408372 0.91666666666667 85.468 > 5 22 Rb 0.61951757741706 0.00000000000000 0.75000000000000 85.468 > 6 23 Rb 0.00000000000000 0.61951757741706 0.75000000000000 85.468 > 7 24 Rb 0.38048242258294 0.38048242258294 0.75000000000000 85.468 > 8 *25 I 0.49506987266016 0.63410798203743 0.06431781950103 126.904 > 9 26 I 0.47237144271060 0.30077464870409 0.23098448616769 126.904 > 10 27 I 0.82840320599349 0.52762855728940 0.23098448616769 126.904 > 11 28 I 0.17159679400651 0.69922535129591 0.26901551383231 126.904 > 12 29 I 0.69922535129591 0.17159679400651 0.23098448616769 126.904 > 13 30 I 0.30077464870409 0.47237144271060 0.26901551383231 126.904 > 14 31 I 0.52762855728940 0.82840320599349 0.26901551383231 126.904 > 15 32 I 0.36589201796257 0.86096189062273 0.06431781950103 126.904 > 16 33 I 0.83826346067317 0.80570477604393 0.10234884716564 126.904 > 17 34 I 0.19429522395606 0.03255868462924 0.10234884716564 126.904 > 18 35 I 0.96744131537076 0.16173653932682 0.10234884716564 126.904 > 19 36 I 0.13903810937727 0.50493012733984 0.06431781950103 126.904 > 20 37 I 0.16173653932682 0.96744131537076 0.39765115283436 126.904 > 9 38 I 0.13903810937727 0.63410798203743 0.56431781950103 126.904 > 10 39 I 0.49506987266016 0.86096189062273 0.56431781950103 126.904 > 11 40 I 0.83826346067317 0.03255868462924 0.60234884716564 126.904 > 12 41 I 0.36589201796257 0.50493012733984 0.56431781950103 126.904 > 13 42 I 0.96744131537076 0.80570477604393 0.60234884716564 126.904 > 14 43 I 0.19429522395606 0.16173653932682 0.60234884716564 126.904 > 15 44 I 0.03255868462924 0.19429522395606 0.39765115283436 126.904 > 16 45 I 0.50493012733984 0.13903810937727 0.43568218049897 126.904 > 17 46 I 0.86096189062273 0.36589201796257 0.43568218049897 126.904 > 18 47 I 0.63410798203743 0.49506987266016 0.43568218049897 126.904 > 19 48 I 0.80570477604393 0.83826346067317 0.39765115283436 126.904 > 20 49 I 0.82840320599349 0.30077464870409 0.73098448616769 126.904 > 9 50 I 0.80570477604393 0.96744131537076 0.89765115283436 126.904 > 10 51 I 0.16173653932682 0.19429522395606 0.89765115283436 126.904 > 11 52 I 0.50493012733984 0.36589201796257 0.93568218049897 126.904 > 12 53 I 0.03255868462924 0.83826346067317 0.89765115283436 126.904 > 13 54 I 0.63410798203743 0.13903810937727 0.93568218049897 126.904 > 14 55 I 0.86096189062273 0.49506987266016 0.93568218049897 126.904 > 15 56 I 0.69922535129591 0.52762855728940 0.73098448616769 126.904 > 16 57 I 0.17159679400651 0.47237144271060 0.76901551383231 126.904 > 17 58 I 0.52762855728940 0.69922535129591 0.76901551383231 126.904 > 18 59 I 0.30077464870409 0.82840320599349 0.76901551383231 126.904 > 19 60 I 0.47237144271060 0.17159679400651 0.73098448616769 126.904 > 20 *61 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 21 62 Yb 0.33333333333333 0.66666666666667 0.16666666666667 173.054 > 22 63 Yb 0.66666666666667 0.33333333333333 0.33333333333333 173.054 > 21 64 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 22 65 Yb 0.33333333333333 0.66666666666667 0.66666666666667 173.054 > 21 66 Yb 0.66666666666667 0.33333333333333 0.83333333333333 173.054 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2258081 0.0000000 0.0000000 0.0000000 3.2258081 0.0000000 0.0000000 0.0000000 3.1965432 -------------------------- Born effective charges -------------------------- 1 Rb 0.9443770 0.0000000 -0.0000000 -0.0000000 0.9443770 0.0000000 0.0000000 -0.0000000 1.5565177 2 Rb 0.9443770 0.0000000 -0.0000000 -0.0000000 0.9443770 0.0000000 0.0000000 -0.0000000 1.5565177 3 Rb 1.2213573 -0.0000000 -0.0000000 -0.0000000 1.3796309 0.1674251 0.0000000 0.1546580 1.1643510 4 Rb 1.3400625 0.0685345 -0.1449944 0.0685345 1.2609257 -0.0837126 -0.1339377 -0.0773290 1.1643510 5 Rb 1.3400625 -0.0685345 0.1449944 -0.0685345 1.2609257 -0.0837126 0.1339377 -0.0773290 1.1643510 6 Rb 1.2213573 -0.0000000 -0.0000000 -0.0000000 1.3796309 0.1674251 0.0000000 0.1546580 1.1643510 7 Rb 1.3400625 0.0685345 -0.1449944 0.0685345 1.2609257 -0.0837126 -0.1339377 -0.0773290 1.1643510 8 Rb 1.3400625 -0.0685345 0.1449944 -0.0685345 1.2609257 -0.0837126 0.1339377 -0.0773290 1.1643510 9 I -1.3406505 0.0482424 0.2485856 0.0114693 -1.0023731 -0.0055304 0.2275621 -0.0096850 -1.2086777 10 I -1.3406505 -0.0482424 -0.2485856 -0.0114693 -1.0023731 -0.0055304 -0.2275621 -0.0096850 -1.2086777 11 I -1.0610866 -0.1499370 0.1195034 -0.1131639 -1.2819370 0.2180466 0.1053936 0.2019170 -1.2086777 12 I -1.3406505 0.0482424 0.2485856 0.0114693 -1.0023731 -0.0055304 0.2275621 -0.0096850 -1.2086777 13 I -1.1127984 0.1430197 0.1290822 0.1797929 -1.2302252 -0.2125162 0.1221685 -0.1922321 -1.2086777 14 I -1.0610866 0.1499370 -0.1195034 0.1131639 -1.2819370 0.2180466 -0.1053936 0.2019170 -1.2086777 15 I -1.1127984 -0.1430197 -0.1290822 -0.1797929 -1.2302252 -0.2125162 -0.1221685 -0.1922321 -1.2086777 16 I -1.0610866 0.1499370 -0.1195034 0.1131639 -1.2819370 0.2180466 -0.1053936 0.2019170 -1.2086777 17 I -1.0610866 -0.1499370 0.1195034 -0.1131639 -1.2819370 0.2180466 0.1053936 0.2019170 -1.2086777 18 I -1.3406505 -0.0482424 -0.2485856 -0.0114693 -1.0023731 -0.0055304 -0.2275621 -0.0096850 -1.2086777 19 I -1.1127984 0.1430197 0.1290822 0.1797929 -1.2302252 -0.2125162 0.1221685 -0.1922321 -1.2086777 20 I -1.1127984 -0.1430197 -0.1290822 -0.1797929 -1.2302252 -0.2125162 -0.1221685 -0.1922321 -1.2086777 21 Yb 2.1832116 0.0553992 -0.0000000 -0.0553992 2.1832116 0.0000000 0.0000000 -0.0000000 2.2024954 22 Yb 2.1832116 -0.0553992 -0.0000000 0.0553992 2.1832116 0.0000000 0.0000000 -0.0000000 2.2024954 ---------------------------------------------------------------------------- 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: 198/198 Permutation basis: 8409/8409 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 302 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.313 Solver_block: 200 / 240 - Time: 0.317 Solver_block: 240 / 240 - Time: 0.142 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.785 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 198/198 Permutation basis: 8409/8409 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 302 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:23:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:23:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.982922008568684 4.031591901377285 5.799758223333326 b -6.982922008568671 4.031591901377285 5.799758223333326 c 0.000000000000008 -8.063183802754581 5.799758223333326 Atomic positions (fractional): 1 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 2 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 3 Rb 0.63048242258294 0.86951757741706 0.25000000000000 85.468 4 Rb 0.25000000000000 0.63048242258294 0.86951757741706 85.468 5 Rb 0.86951757741706 0.25000000000000 0.63048242258294 85.468 6 Rb 0.36951757741706 0.13048242258294 0.75000000000000 85.468 7 Rb 0.75000000000000 0.36951757741706 0.13048242258294 85.468 8 Rb 0.13048242258294 0.75000000000000 0.36951757741706 85.468 9 I 0.55938769216119 0.20335592887829 0.43020983746360 126.904 10 I 0.70335592887829 0.05938769216119 0.93020983746360 126.904 11 I 0.05938769216118 0.93020983746360 0.70335592887829 126.904 12 I 0.44061230783882 0.79664407112171 0.56979016253640 126.904 13 I 0.93020983746360 0.70335592887829 0.05938769216118 126.904 14 I 0.56979016253640 0.44061230783882 0.79664407112171 126.904 15 I 0.79664407112171 0.56979016253640 0.44061230783882 126.904 16 I 0.43020983746360 0.55938769216119 0.20335592887829 126.904 17 I 0.94061230783882 0.06979016253640 0.29664407112171 126.904 18 I 0.29664407112171 0.94061230783882 0.06979016253640 126.904 19 I 0.06979016253640 0.29664407112171 0.94061230783882 126.904 20 I 0.20335592887829 0.43020983746360 0.55938769216119 126.904 21 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 22 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.965844017137357 0.000000000000000 0.000000000000000 b -6.982922008568679 12.094775704131866 0.000000000000000 c 0.000000000000000 0.000000000000000 17.399274669999997 Atomic positions (fractional): 1 Rb 0.33333333333333 0.66666666666667 0.91666666666667 85.468 > 1 2 Rb 0.33333333333333 0.66666666666667 0.41666666666667 85.468 > 2 3 Rb 0.38048242258294 0.00000000000000 0.25000000000000 85.468 > 3 4 Rb 0.00000000000000 0.38048242258294 0.25000000000000 85.468 > 4 5 Rb 0.61951757741706 0.61951757741706 0.25000000000000 85.468 > 5 6 Rb 0.28618424408372 0.33333333333333 0.08333333333333 85.468 > 6 7 Rb 0.66666666666667 0.95285091075039 0.08333333333333 85.468 > 7 8 Rb 0.04714908924961 0.71381575591628 0.08333333333333 85.468 > 8 9 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 1 10 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 2 11 Rb 0.04714908924961 0.33333333333333 0.58333333333333 85.468 > 3 12 Rb 0.66666666666667 0.71381575591628 0.58333333333333 85.468 > 4 13 Rb 0.28618424408372 0.95285091075039 0.58333333333333 85.468 > 5 14 Rb 0.95285091075039 0.66666666666667 0.41666666666667 85.468 > 6 15 Rb 0.33333333333333 0.28618424408372 0.41666666666667 85.468 > 7 16 Rb 0.71381575591628 0.04714908924961 0.41666666666667 85.468 > 8 17 Rb 0.66666666666667 0.33333333333333 0.58333333333333 85.468 > 1 18 Rb 0.66666666666667 0.33333333333333 0.08333333333333 85.468 > 2 19 Rb 0.71381575591628 0.66666666666667 0.91666666666667 85.468 > 3 20 Rb 0.33333333333333 0.04714908924961 0.91666666666667 85.468 > 4 21 Rb 0.95285091075039 0.28618424408372 0.91666666666667 85.468 > 5 22 Rb 0.61951757741706 0.00000000000000 0.75000000000000 85.468 > 6 23 Rb 0.00000000000000 0.61951757741706 0.75000000000000 85.468 > 7 24 Rb 0.38048242258294 0.38048242258294 0.75000000000000 85.468 > 8 25 I 0.49506987266016 0.63410798203743 0.06431781950103 126.904 > 25 26 I 0.47237144271060 0.30077464870409 0.23098448616769 126.904 > 26 27 I 0.82840320599349 0.52762855728940 0.23098448616769 126.904 > 27 28 I 0.17159679400651 0.69922535129591 0.26901551383231 126.904 > 28 29 I 0.69922535129591 0.17159679400651 0.23098448616769 126.904 > 29 30 I 0.30077464870409 0.47237144271060 0.26901551383231 126.904 > 30 31 I 0.52762855728940 0.82840320599349 0.26901551383231 126.904 > 31 32 I 0.36589201796257 0.86096189062273 0.06431781950103 126.904 > 32 33 I 0.83826346067317 0.80570477604393 0.10234884716564 126.904 > 33 34 I 0.19429522395606 0.03255868462924 0.10234884716564 126.904 > 34 35 I 0.96744131537076 0.16173653932682 0.10234884716564 126.904 > 35 36 I 0.13903810937727 0.50493012733984 0.06431781950103 126.904 > 36 37 I 0.16173653932682 0.96744131537076 0.39765115283436 126.904 > 25 38 I 0.13903810937727 0.63410798203743 0.56431781950103 126.904 > 26 39 I 0.49506987266016 0.86096189062273 0.56431781950103 126.904 > 27 40 I 0.83826346067317 0.03255868462924 0.60234884716564 126.904 > 28 41 I 0.36589201796257 0.50493012733984 0.56431781950103 126.904 > 29 42 I 0.96744131537076 0.80570477604393 0.60234884716564 126.904 > 30 43 I 0.19429522395606 0.16173653932682 0.60234884716564 126.904 > 31 44 I 0.03255868462924 0.19429522395606 0.39765115283436 126.904 > 32 45 I 0.50493012733984 0.13903810937727 0.43568218049897 126.904 > 33 46 I 0.86096189062273 0.36589201796257 0.43568218049897 126.904 > 34 47 I 0.63410798203743 0.49506987266016 0.43568218049897 126.904 > 35 48 I 0.80570477604393 0.83826346067317 0.39765115283436 126.904 > 36 49 I 0.82840320599349 0.30077464870409 0.73098448616769 126.904 > 25 50 I 0.80570477604393 0.96744131537076 0.89765115283436 126.904 > 26 51 I 0.16173653932682 0.19429522395606 0.89765115283436 126.904 > 27 52 I 0.50493012733984 0.36589201796257 0.93568218049897 126.904 > 28 53 I 0.03255868462924 0.83826346067317 0.89765115283436 126.904 > 29 54 I 0.63410798203743 0.13903810937727 0.93568218049897 126.904 > 30 55 I 0.86096189062273 0.49506987266016 0.93568218049897 126.904 > 31 56 I 0.69922535129591 0.52762855728940 0.73098448616769 126.904 > 32 57 I 0.17159679400651 0.47237144271060 0.76901551383231 126.904 > 33 58 I 0.52762855728940 0.69922535129591 0.76901551383231 126.904 > 34 59 I 0.30077464870409 0.82840320599349 0.76901551383231 126.904 > 35 60 I 0.47237144271060 0.17159679400651 0.73098448616769 126.904 > 36 61 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 61 62 Yb 0.33333333333333 0.66666666666667 0.16666666666667 173.054 > 62 63 Yb 0.66666666666667 0.33333333333333 0.33333333333333 173.054 > 61 64 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 62 65 Yb 0.33333333333333 0.66666666666667 0.66666666666667 173.054 > 61 66 Yb 0.66666666666667 0.33333333333333 0.83333333333333 173.054 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2258081 0.0000000 0.0000000 0.0000000 3.2258081 0.0000000 0.0000000 0.0000000 3.1965432 -------------------------- Born effective charges -------------------------- 1 Rb 0.9443770 0.0000000 -0.0000000 -0.0000000 0.9443770 0.0000000 0.0000000 -0.0000000 1.5565177 2 Rb 0.9443770 0.0000000 -0.0000000 -0.0000000 0.9443770 0.0000000 0.0000000 -0.0000000 1.5565177 3 Rb 1.2213573 -0.0000000 -0.0000000 -0.0000000 1.3796309 0.1674251 0.0000000 0.1546580 1.1643510 4 Rb 1.3400625 0.0685345 -0.1449944 0.0685345 1.2609257 -0.0837126 -0.1339377 -0.0773290 1.1643510 5 Rb 1.3400625 -0.0685345 0.1449944 -0.0685345 1.2609257 -0.0837126 0.1339377 -0.0773290 1.1643510 6 Rb 1.2213573 -0.0000000 -0.0000000 -0.0000000 1.3796309 0.1674251 0.0000000 0.1546580 1.1643510 7 Rb 1.3400625 0.0685345 -0.1449944 0.0685345 1.2609257 -0.0837126 -0.1339377 -0.0773290 1.1643510 8 Rb 1.3400625 -0.0685345 0.1449944 -0.0685345 1.2609257 -0.0837126 0.1339377 -0.0773290 1.1643510 9 I -1.3406505 0.0482424 0.2485856 0.0114693 -1.0023731 -0.0055304 0.2275621 -0.0096850 -1.2086777 10 I -1.3406505 -0.0482424 -0.2485856 -0.0114693 -1.0023731 -0.0055304 -0.2275621 -0.0096850 -1.2086777 11 I -1.0610866 -0.1499370 0.1195034 -0.1131639 -1.2819370 0.2180466 0.1053936 0.2019170 -1.2086777 12 I -1.3406505 0.0482424 0.2485856 0.0114693 -1.0023731 -0.0055304 0.2275621 -0.0096850 -1.2086777 13 I -1.1127984 0.1430197 0.1290822 0.1797929 -1.2302252 -0.2125162 0.1221685 -0.1922321 -1.2086777 14 I -1.0610866 0.1499370 -0.1195034 0.1131639 -1.2819370 0.2180466 -0.1053936 0.2019170 -1.2086777 15 I -1.1127984 -0.1430197 -0.1290822 -0.1797929 -1.2302252 -0.2125162 -0.1221685 -0.1922321 -1.2086777 16 I -1.0610866 0.1499370 -0.1195034 0.1131639 -1.2819370 0.2180466 -0.1053936 0.2019170 -1.2086777 17 I -1.0610866 -0.1499370 0.1195034 -0.1131639 -1.2819370 0.2180466 0.1053936 0.2019170 -1.2086777 18 I -1.3406505 -0.0482424 -0.2485856 -0.0114693 -1.0023731 -0.0055304 -0.2275621 -0.0096850 -1.2086777 19 I -1.1127984 0.1430197 0.1290822 0.1797929 -1.2302252 -0.2125162 0.1221685 -0.1922321 -1.2086777 20 I -1.1127984 -0.1430197 -0.1290822 -0.1797929 -1.2302252 -0.2125162 -0.1221685 -0.1922321 -1.2086777 21 Yb 2.1832116 0.0553992 -0.0000000 -0.0553992 2.1832116 0.0000000 0.0000000 -0.0000000 2.2024954 22 Yb 2.1832116 -0.0553992 -0.0000000 0.0553992 2.1832116 0.0000000 0.0000000 -0.0000000 2.2024954 ---------------------------------------------------------------------------- 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[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zxz) -0.00000000 (zxz) -0.00000000 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:24:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:24:03]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.982922008568684 4.031591901377285 5.799758223333326 b -6.982922008568671 4.031591901377285 5.799758223333326 c 0.000000000000008 -8.063183802754581 5.799758223333326 Atomic positions (fractional): 1 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 2 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 3 Rb 0.63048242258294 0.86951757741706 0.25000000000000 85.468 4 Rb 0.25000000000000 0.63048242258294 0.86951757741706 85.468 5 Rb 0.86951757741706 0.25000000000000 0.63048242258294 85.468 6 Rb 0.36951757741706 0.13048242258294 0.75000000000000 85.468 7 Rb 0.75000000000000 0.36951757741706 0.13048242258294 85.468 8 Rb 0.13048242258294 0.75000000000000 0.36951757741706 85.468 9 I 0.55938769216119 0.20335592887829 0.43020983746360 126.904 10 I 0.70335592887829 0.05938769216119 0.93020983746360 126.904 11 I 0.05938769216118 0.93020983746360 0.70335592887829 126.904 12 I 0.44061230783882 0.79664407112171 0.56979016253640 126.904 13 I 0.93020983746360 0.70335592887829 0.05938769216118 126.904 14 I 0.56979016253640 0.44061230783882 0.79664407112171 126.904 15 I 0.79664407112171 0.56979016253640 0.44061230783882 126.904 16 I 0.43020983746360 0.55938769216119 0.20335592887829 126.904 17 I 0.94061230783882 0.06979016253640 0.29664407112171 126.904 18 I 0.29664407112171 0.94061230783882 0.06979016253640 126.904 19 I 0.06979016253640 0.29664407112171 0.94061230783882 126.904 20 I 0.20335592887829 0.43020983746360 0.55938769216119 126.904 21 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 22 Yb 0.50000000000000 0.50000000000000 0.50000000000000 173.054 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.965844017137357 0.000000000000000 0.000000000000000 b -6.982922008568679 12.094775704131866 0.000000000000000 c 0.000000000000000 0.000000000000000 17.399274669999997 Atomic positions (fractional): 1 Rb 0.33333333333333 0.66666666666667 0.91666666666667 85.468 > 1 2 Rb 0.33333333333333 0.66666666666667 0.41666666666667 85.468 > 2 3 Rb 0.38048242258294 0.00000000000000 0.25000000000000 85.468 > 3 4 Rb 0.00000000000000 0.38048242258294 0.25000000000000 85.468 > 4 5 Rb 0.61951757741706 0.61951757741706 0.25000000000000 85.468 > 5 6 Rb 0.28618424408372 0.33333333333333 0.08333333333333 85.468 > 6 7 Rb 0.66666666666667 0.95285091075039 0.08333333333333 85.468 > 7 8 Rb 0.04714908924961 0.71381575591628 0.08333333333333 85.468 > 8 9 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 1 10 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 2 11 Rb 0.04714908924961 0.33333333333333 0.58333333333333 85.468 > 3 12 Rb 0.66666666666667 0.71381575591628 0.58333333333333 85.468 > 4 13 Rb 0.28618424408372 0.95285091075039 0.58333333333333 85.468 > 5 14 Rb 0.95285091075039 0.66666666666667 0.41666666666667 85.468 > 6 15 Rb 0.33333333333333 0.28618424408372 0.41666666666667 85.468 > 7 16 Rb 0.71381575591628 0.04714908924961 0.41666666666667 85.468 > 8 17 Rb 0.66666666666667 0.33333333333333 0.58333333333333 85.468 > 1 18 Rb 0.66666666666667 0.33333333333333 0.08333333333333 85.468 > 2 19 Rb 0.71381575591628 0.66666666666667 0.91666666666667 85.468 > 3 20 Rb 0.33333333333333 0.04714908924961 0.91666666666667 85.468 > 4 21 Rb 0.95285091075039 0.28618424408372 0.91666666666667 85.468 > 5 22 Rb 0.61951757741706 0.00000000000000 0.75000000000000 85.468 > 6 23 Rb 0.00000000000000 0.61951757741706 0.75000000000000 85.468 > 7 24 Rb 0.38048242258294 0.38048242258294 0.75000000000000 85.468 > 8 25 I 0.49506987266016 0.63410798203743 0.06431781950103 126.904 > 25 26 I 0.47237144271060 0.30077464870409 0.23098448616769 126.904 > 26 27 I 0.82840320599349 0.52762855728940 0.23098448616769 126.904 > 27 28 I 0.17159679400651 0.69922535129591 0.26901551383231 126.904 > 28 29 I 0.69922535129591 0.17159679400651 0.23098448616769 126.904 > 29 30 I 0.30077464870409 0.47237144271060 0.26901551383231 126.904 > 30 31 I 0.52762855728940 0.82840320599349 0.26901551383231 126.904 > 31 32 I 0.36589201796257 0.86096189062273 0.06431781950103 126.904 > 32 33 I 0.83826346067317 0.80570477604393 0.10234884716564 126.904 > 33 34 I 0.19429522395606 0.03255868462924 0.10234884716564 126.904 > 34 35 I 0.96744131537076 0.16173653932682 0.10234884716564 126.904 > 35 36 I 0.13903810937727 0.50493012733984 0.06431781950103 126.904 > 36 37 I 0.16173653932682 0.96744131537076 0.39765115283436 126.904 > 25 38 I 0.13903810937727 0.63410798203743 0.56431781950103 126.904 > 26 39 I 0.49506987266016 0.86096189062273 0.56431781950103 126.904 > 27 40 I 0.83826346067317 0.03255868462924 0.60234884716564 126.904 > 28 41 I 0.36589201796257 0.50493012733984 0.56431781950103 126.904 > 29 42 I 0.96744131537076 0.80570477604393 0.60234884716564 126.904 > 30 43 I 0.19429522395606 0.16173653932682 0.60234884716564 126.904 > 31 44 I 0.03255868462924 0.19429522395606 0.39765115283436 126.904 > 32 45 I 0.50493012733984 0.13903810937727 0.43568218049897 126.904 > 33 46 I 0.86096189062273 0.36589201796257 0.43568218049897 126.904 > 34 47 I 0.63410798203743 0.49506987266016 0.43568218049897 126.904 > 35 48 I 0.80570477604393 0.83826346067317 0.39765115283436 126.904 > 36 49 I 0.82840320599349 0.30077464870409 0.73098448616769 126.904 > 25 50 I 0.80570477604393 0.96744131537076 0.89765115283436 126.904 > 26 51 I 0.16173653932682 0.19429522395606 0.89765115283436 126.904 > 27 52 I 0.50493012733984 0.36589201796257 0.93568218049897 126.904 > 28 53 I 0.03255868462924 0.83826346067317 0.89765115283436 126.904 > 29 54 I 0.63410798203743 0.13903810937727 0.93568218049897 126.904 > 30 55 I 0.86096189062273 0.49506987266016 0.93568218049897 126.904 > 31 56 I 0.69922535129591 0.52762855728940 0.73098448616769 126.904 > 32 57 I 0.17159679400651 0.47237144271060 0.76901551383231 126.904 > 33 58 I 0.52762855728940 0.69922535129591 0.76901551383231 126.904 > 34 59 I 0.30077464870409 0.82840320599349 0.76901551383231 126.904 > 35 60 I 0.47237144271060 0.17159679400651 0.73098448616769 126.904 > 36 61 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 61 62 Yb 0.33333333333333 0.66666666666667 0.16666666666667 173.054 > 62 63 Yb 0.66666666666667 0.33333333333333 0.33333333333333 173.054 > 61 64 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 62 65 Yb 0.33333333333333 0.66666666666667 0.66666666666667 173.054 > 61 66 Yb 0.66666666666667 0.33333333333333 0.83333333333333 173.054 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2258081 0.0000000 0.0000000 0.0000000 3.2258081 0.0000000 0.0000000 0.0000000 3.1965432 -------------------------- Born effective charges -------------------------- 1 Rb 0.9443770 0.0000000 -0.0000000 -0.0000000 0.9443770 0.0000000 0.0000000 -0.0000000 1.5565177 2 Rb 0.9443770 0.0000000 -0.0000000 -0.0000000 0.9443770 0.0000000 0.0000000 -0.0000000 1.5565177 3 Rb 1.2213573 -0.0000000 -0.0000000 -0.0000000 1.3796309 0.1674251 0.0000000 0.1546580 1.1643510 4 Rb 1.3400625 0.0685345 -0.1449944 0.0685345 1.2609257 -0.0837126 -0.1339377 -0.0773290 1.1643510 5 Rb 1.3400625 -0.0685345 0.1449944 -0.0685345 1.2609257 -0.0837126 0.1339377 -0.0773290 1.1643510 6 Rb 1.2213573 -0.0000000 -0.0000000 -0.0000000 1.3796309 0.1674251 0.0000000 0.1546580 1.1643510 7 Rb 1.3400625 0.0685345 -0.1449944 0.0685345 1.2609257 -0.0837126 -0.1339377 -0.0773290 1.1643510 8 Rb 1.3400625 -0.0685345 0.1449944 -0.0685345 1.2609257 -0.0837126 0.1339377 -0.0773290 1.1643510 9 I -1.3406505 0.0482424 0.2485856 0.0114693 -1.0023731 -0.0055304 0.2275621 -0.0096850 -1.2086777 10 I -1.3406505 -0.0482424 -0.2485856 -0.0114693 -1.0023731 -0.0055304 -0.2275621 -0.0096850 -1.2086777 11 I -1.0610866 -0.1499370 0.1195034 -0.1131639 -1.2819370 0.2180466 0.1053936 0.2019170 -1.2086777 12 I -1.3406505 0.0482424 0.2485856 0.0114693 -1.0023731 -0.0055304 0.2275621 -0.0096850 -1.2086777 13 I -1.1127984 0.1430197 0.1290822 0.1797929 -1.2302252 -0.2125162 0.1221685 -0.1922321 -1.2086777 14 I -1.0610866 0.1499370 -0.1195034 0.1131639 -1.2819370 0.2180466 -0.1053936 0.2019170 -1.2086777 15 I -1.1127984 -0.1430197 -0.1290822 -0.1797929 -1.2302252 -0.2125162 -0.1221685 -0.1922321 -1.2086777 16 I -1.0610866 0.1499370 -0.1195034 0.1131639 -1.2819370 0.2180466 -0.1053936 0.2019170 -1.2086777 17 I -1.0610866 -0.1499370 0.1195034 -0.1131639 -1.2819370 0.2180466 0.1053936 0.2019170 -1.2086777 18 I -1.3406505 -0.0482424 -0.2485856 -0.0114693 -1.0023731 -0.0055304 -0.2275621 -0.0096850 -1.2086777 19 I -1.1127984 0.1430197 0.1290822 0.1797929 -1.2302252 -0.2125162 0.1221685 -0.1922321 -1.2086777 20 I -1.1127984 -0.1430197 -0.1290822 -0.1797929 -1.2302252 -0.2125162 -0.1221685 -0.1922321 -1.2086777 21 Yb 2.1832116 0.0553992 -0.0000000 -0.0553992 2.1832116 0.0000000 0.0000000 -0.0000000 2.2024954 22 Yb 2.1832116 -0.0553992 -0.0000000 0.0553992 2.1832116 0.0000000 0.0000000 -0.0000000 2.2024954 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zxz) -0.00000000 (zxz) -0.00000000 (zzx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 5 ] 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: 0.42, Number of G-points: 305, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/19) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 8.55e-05 8.55e-05 Number of triplets: 19 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 0.552 ( 0.000 0.000 0.000) 0.000 0.552 ( 0.000 0.000 0.000) 0.000 0.973 ( 0.000 0.000 0.000) 0.000 0.973 ( 0.000 0.000 0.000) 0.000 1.010 ( 0.000 0.000 0.000) 0.000 1.021 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.029 ( 0.000 0.000 0.000) 0.000 1.151 ( 0.000 0.000 0.000) 0.000 1.151 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.486 ( 0.000 0.000 0.000) 0.000 1.486 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.917 ( 0.000 0.000 0.000) 0.000 1.917 ( 0.000 0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.162 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.838 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/19) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 8.55e-05 8.55e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.237 ( 7.677 4.432 7.377) 11.533 0.245 ( 8.458 4.883 6.593) 11.783 0.430 ( 13.429 7.753 13.286) 20.420 0.585 ( 2.355 1.360 0.742) 2.819 0.597 ( 1.239 0.715 4.431) 4.656 0.915 ( -3.719 -2.147 -1.862) 4.681 0.958 ( -2.605 -1.504 -0.348) 3.028 0.989 ( 0.354 0.204 -2.528) 2.561 1.003 ( 0.920 0.531 -1.562) 1.888 1.017 ( 0.292 0.168 -1.977) 2.005 1.060 ( 0.037 0.021 1.891) 1.891 1.135 ( -0.576 -0.333 -1.824) 1.942 1.136 ( -0.828 -0.478 -2.998) 3.147 1.237 ( -1.860 -1.074 -1.389) 2.558 1.264 ( -0.994 -0.574 -0.945) 1.487 1.268 ( -1.694 -0.978 -0.111) 1.959 1.309 ( -0.356 -0.205 6.238) 6.251 1.352 ( -0.944 -0.545 -2.611) 2.829 1.364 ( 1.787 1.032 1.930) 2.825 1.370 ( -0.190 -0.110 1.821) 1.834 1.398 ( -0.871 -0.503 3.416) 3.561 1.448 ( -1.341 -0.774 0.923) 1.803 1.474 ( 1.857 1.072 -1.337) 2.527 1.481 ( 0.495 0.286 -1.055) 1.200 1.522 ( 1.387 0.801 3.235) 3.610 1.548 ( 2.283 1.318 3.892) 4.701 1.581 ( 0.950 0.548 1.200) 1.625 1.589 ( -0.121 -0.070 -2.484) 2.488 1.607 ( -0.742 -0.429 -2.780) 2.909 1.633 ( -1.321 -0.762 0.797) 1.721 1.669 ( 0.299 0.172 0.875) 0.941 1.737 ( -2.060 -1.190 -5.537) 6.027 1.756 ( -2.067 -1.193 -4.532) 5.122 1.762 ( -1.962 -1.132 -0.763) 2.390 1.784 ( -1.177 -0.680 -5.221) 5.395 1.811 ( -3.159 -1.824 0.335) 3.663 1.854 ( 0.960 0.554 -1.373) 1.764 1.859 ( 2.082 1.202 -7.016) 7.417 1.886 ( 0.727 0.420 -1.515) 1.732 1.921 ( 0.862 0.498 0.494) 1.112 2.014 ( 3.642 2.103 -4.202) 5.945 2.048 ( -1.907 -1.101 6.303) 6.677 2.064 ( -0.225 -0.130 2.513) 2.526 2.068 ( -0.007 -0.004 3.478) 3.478 2.089 ( -0.465 -0.268 -0.627) 0.826 2.137 ( 1.226 0.708 0.459) 1.488 2.199 ( 1.539 0.889 3.277) 3.728 2.259 ( -0.445 -0.257 -1.487) 1.573 2.262 ( -1.188 -0.686 0.032) 1.373 2.294 ( -0.435 -0.251 -1.472) 1.556 2.306 ( -0.148 -0.085 0.850) 0.867 2.343 ( 0.050 0.029 -3.689) 3.689 2.402 ( 2.054 1.186 0.544) 2.433 2.447 ( 5.876 3.393 -6.134) 9.147 2.559 ( -1.394 -0.805 -1.950) 2.529 2.569 ( -2.322 -1.340 -0.513) 2.729 2.790 ( 0.357 0.206 0.223) 0.469 2.829 ( -1.360 -0.785 1.059) 1.894 2.889 ( -7.008 -4.046 12.508) 14.897 2.929 ( 0.718 0.415 -4.116) 4.198 3.093 ( 2.581 1.490 1.670) 3.416 3.144 ( -0.073 -0.042 1.191) 1.194 3.208 ( -0.212 -0.122 2.731) 2.742 3.217 ( 1.442 0.833 -1.468) 2.219 3.232 ( 1.528 0.882 2.777) 3.290 3.476 ( -1.280 -0.739 -1.241) 1.930 ======================= Grid point 2 (3/19) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 8.55e-05 8.55e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 6.681 3.857 6.399) 10.023 0.464 ( 6.649 3.839 5.632) 9.521 0.602 ( -1.606 -0.927 -2.284) 2.942 0.615 ( -3.129 -1.807 -1.916) 4.090 0.792 ( 9.603 5.544 8.749) 14.125 0.877 ( 0.219 0.127 4.604) 4.611 0.920 ( -0.180 -0.104 0.957) 0.980 0.959 ( -2.197 -1.268 -2.019) 3.242 0.996 ( -1.374 -0.793 0.708) 1.737 1.002 ( 0.907 0.524 -3.650) 3.798 1.032 ( -2.167 -1.251 -1.629) 2.986 1.036 ( -1.268 -0.732 -6.981) 7.133 1.150 ( 2.038 1.177 1.413) 2.745 1.204 ( -1.778 -1.026 0.080) 2.054 1.230 ( -1.898 -1.096 0.603) 2.273 1.233 ( -0.858 -0.495 -0.898) 1.337 1.300 ( 0.407 0.235 -1.059) 1.159 1.360 ( -2.878 -1.662 2.484) 4.149 1.373 ( -0.367 -0.212 0.341) 0.544 1.413 ( -1.805 -1.042 -0.192) 2.093 1.439 ( 0.871 0.503 4.472) 4.583 1.458 ( 1.288 0.744 2.620) 3.013 1.472 ( 1.816 1.049 -1.090) 2.363 1.517 ( 0.177 0.102 -4.656) 4.660 1.533 ( 1.437 0.830 1.480) 2.224 1.551 ( 0.502 0.290 0.042) 0.581 1.583 ( -0.918 -0.530 1.449) 1.795 1.599 ( -1.321 -0.763 -0.692) 1.675 1.604 ( 0.631 0.364 0.877) 1.140 1.634 ( -0.843 -0.487 0.711) 1.206 1.655 ( -0.308 -0.178 0.100) 0.370 1.658 ( -0.376 -0.217 -1.134) 1.214 1.676 ( -1.336 -0.772 -5.318) 5.537 1.717 ( 2.934 1.694 -2.989) 4.518 1.724 ( -1.574 -0.909 -3.279) 3.749 1.749 ( -3.412 -1.970 1.835) 4.346 1.830 ( 1.870 1.079 -3.406) 4.033 1.844 ( -0.874 -0.504 -0.244) 1.038 1.912 ( 1.325 0.765 1.587) 2.204 1.943 ( 0.130 0.075 -0.394) 0.421 2.030 ( 1.878 1.084 -2.595) 3.382 2.048 ( -1.262 -0.729 -0.483) 1.535 2.058 ( 1.232 0.711 -0.854) 1.659 2.070 ( -1.811 -1.046 2.761) 3.464 2.157 ( 0.735 0.425 6.376) 6.432 2.193 ( 0.226 0.131 3.168) 3.179 2.228 ( -0.205 -0.118 -1.951) 1.965 2.242 ( -0.327 -0.189 -4.706) 4.722 2.246 ( -0.248 -0.143 0.936) 0.979 2.258 ( 0.470 0.271 2.092) 2.161 2.301 ( -0.434 -0.251 -1.978) 2.040 2.310 ( -0.243 -0.140 -0.809) 0.856 2.438 ( 0.806 0.466 1.743) 1.976 2.476 ( 2.089 1.206 -4.309) 4.938 2.519 ( -1.978 -1.142 1.621) 2.801 2.530 ( -0.127 -0.073 -1.141) 1.150 2.803 ( 0.657 0.379 0.173) 0.778 2.816 ( -0.963 -0.556 0.608) 1.267 2.895 ( -3.970 -2.292 6.736) 8.148 2.901 ( 2.440 1.409 -5.485) 6.166 3.141 ( 1.764 1.019 -0.671) 2.145 3.152 ( -0.949 -0.548 1.639) 1.972 3.226 ( -1.856 -1.072 4.049) 4.582 3.228 ( 2.354 1.359 -3.302) 4.277 3.324 ( 3.107 1.794 3.893) 5.294 3.417 ( -2.302 -1.329 -2.913) 3.944 ======================= Grid point 6 (4/19) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 8.55e-05 8.55e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( -0.000 5.798 9.490) 11.121 0.351 ( -0.000 6.144 9.888) 11.642 0.599 ( 0.000 1.748 8.988) 9.156 0.607 ( 0.000 7.222 13.965) 15.722 0.672 ( -0.000 3.559 3.054) 4.690 0.905 ( -0.000 -1.898 -4.948) 5.299 0.933 ( -0.000 -0.342 -2.801) 2.822 0.941 ( 0.000 -1.204 0.546) 1.322 0.978 ( -0.000 -0.607 -3.296) 3.352 1.011 ( -0.000 0.088 -0.326) 0.338 1.063 ( 0.000 -2.343 -3.872) 4.526 1.102 ( 0.000 -1.237 -1.709) 2.109 1.112 ( 0.000 0.090 1.644) 1.646 1.246 ( -0.000 0.138 -0.095) 0.168 1.262 ( -0.000 0.547 -0.806) 0.974 1.290 ( 0.000 -1.917 1.864) 2.674 1.337 ( -0.000 0.758 -2.061) 2.196 1.345 ( -0.000 0.239 0.102) 0.260 1.387 ( 0.000 -0.603 1.395) 1.520 1.403 ( 0.000 -1.203 6.546) 6.656 1.413 ( 0.000 -0.393 1.275) 1.334 1.448 ( -0.000 0.833 -0.587) 1.019 1.467 ( -0.000 -0.544 -1.135) 1.259 1.474 ( -0.000 0.354 0.389) 0.526 1.532 ( 0.000 -3.582 1.135) 3.757 1.548 ( 0.000 -1.105 0.165) 1.117 1.593 ( 0.000 -2.033 -2.841) 3.493 1.602 ( -0.000 4.067 0.522) 4.101 1.616 ( 0.000 0.186 2.655) 2.661 1.647 ( -0.000 1.181 -1.136) 1.639 1.660 ( 0.000 -3.700 -2.281) 4.347 1.672 ( 0.000 -1.450 0.852) 1.682 1.693 ( -0.000 1.619 -3.335) 3.708 1.731 ( 0.000 -1.785 -2.545) 3.109 1.745 ( -0.000 1.191 -6.484) 6.592 1.779 ( -0.000 -1.196 -3.065) 3.291 1.834 ( -0.000 1.513 -1.211) 1.938 1.846 ( -0.000 1.133 -1.684) 2.030 1.872 ( -0.000 1.372 -0.249) 1.394 1.912 ( -0.000 2.099 -4.594) 5.051 1.947 ( -0.000 2.464 -0.096) 2.466 2.052 ( -0.000 -1.440 -3.030) 3.355 2.086 ( 0.000 -2.050 2.363) 3.128 2.107 ( 0.000 -1.085 4.325) 4.459 2.145 ( 0.000 -0.139 5.722) 5.723 2.157 ( 0.000 0.328 6.036) 6.044 2.237 ( -0.000 -0.778 -1.975) 2.123 2.248 ( -0.000 1.235 0.152) 1.244 2.261 ( -0.000 0.469 -1.496) 1.568 2.280 ( -0.000 0.813 -3.429) 3.524 2.283 ( -0.000 2.392 -2.779) 3.667 2.346 ( 0.000 -1.314 2.462) 2.791 2.391 ( -0.000 1.518 -0.524) 1.606 2.393 ( -0.000 1.852 -1.907) 2.658 2.518 ( 0.000 -2.425 -2.308) 3.347 2.571 ( -0.000 -0.257 -0.780) 0.822 2.793 ( -0.000 0.490 0.098) 0.499 2.831 ( 0.000 -0.421 -0.126) 0.440 2.868 ( -0.000 0.671 -5.513) 5.554 3.013 ( 0.000 -6.746 6.480) 9.354 3.068 ( -0.000 0.870 0.956) 1.293 3.163 ( -0.000 3.223 -2.525) 4.094 3.218 ( 0.000 -2.200 2.242) 3.141 3.257 ( -0.000 1.638 2.908) 3.338 3.271 ( 0.000 1.969 5.066) 5.435 3.464 ( 0.000 -1.896 -1.260) 2.277 ======================= Grid point 7 (5/19) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 8.55e-05 8.55e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 2.570 3.392 7.114) 8.290 0.529 ( 3.100 5.217 8.193) 10.196 0.645 ( -5.153 -0.997 3.912) 6.545 0.656 ( -5.326 -0.490 -1.888) 5.672 0.843 ( 1.964 0.991 2.699) 3.482 0.876 ( 2.856 1.854 4.008) 5.259 0.897 ( 0.230 -0.748 -4.106) 4.180 0.945 ( 2.084 -0.648 -2.374) 3.225 0.955 ( 1.791 0.823 -2.838) 3.455 0.982 ( 0.709 0.053 3.705) 3.773 1.039 ( -3.354 0.159 1.829) 3.824 1.058 ( -2.511 0.040 0.327) 2.533 1.151 ( 1.512 -0.809 1.881) 2.545 1.227 ( -1.237 0.335 -1.598) 2.049 1.250 ( -2.210 0.323 -0.148) 2.239 1.263 ( -2.338 -1.349 0.396) 2.728 1.289 ( -0.800 0.806 -1.121) 1.596 1.363 ( 1.368 0.089 -0.594) 1.494 1.382 ( -3.260 -3.371 -1.353) 4.881 1.397 ( -1.259 0.229 -3.188) 3.435 1.438 ( 1.163 -1.030 -2.277) 2.757 1.450 ( 2.223 -1.391 -1.661) 3.104 1.464 ( 3.273 0.285 2.640) 4.215 1.482 ( -0.837 1.176 -0.559) 1.548 1.514 ( 0.850 -3.661 -0.382) 3.778 1.528 ( 1.632 -2.194 -2.089) 3.441 1.549 ( 0.234 -1.492 1.109) 1.874 1.587 ( 0.740 -0.274 1.149) 1.394 1.627 ( -0.998 -1.015 -0.669) 1.573 1.630 ( 0.545 0.415 -2.147) 2.254 1.660 ( -1.314 1.023 -1.505) 2.244 1.679 ( -0.842 0.932 0.946) 1.573 1.688 ( -0.791 2.540 1.884) 3.259 1.720 ( -1.058 0.332 2.010) 2.295 1.730 ( -0.934 0.069 1.592) 1.847 1.764 ( 3.589 2.444 -1.302) 4.533 1.804 ( -3.208 1.457 -0.943) 3.648 1.841 ( 0.336 1.099 0.143) 1.158 1.898 ( 3.235 -0.750 0.406) 3.346 1.923 ( 2.786 1.643 -2.834) 4.300 1.968 ( -0.148 1.411 0.178) 1.430 2.012 ( 0.345 -0.730 -2.437) 2.567 2.089 ( -1.110 -1.524 3.141) 3.663 2.140 ( -1.406 -1.764 3.324) 4.017 2.178 ( 0.324 -0.783 -2.349) 2.497 2.186 ( -0.754 -0.245 -5.983) 6.035 2.221 ( 0.486 0.407 3.255) 3.316 2.238 ( 0.172 -0.454 3.616) 3.649 2.245 ( 0.020 0.467 -2.479) 2.523 2.249 ( 0.217 0.505 -0.811) 0.980 2.309 ( -0.276 0.707 1.555) 1.730 2.323 ( -1.793 -0.052 0.052) 1.795 2.405 ( 2.431 0.814 -3.181) 4.086 2.416 ( 3.014 1.033 -1.298) 3.441 2.496 ( 1.093 -1.809 -0.296) 2.134 2.558 ( -1.351 -0.121 1.119) 1.759 2.789 ( 0.578 0.992 -3.423) 3.610 2.823 ( -0.470 -0.365 -0.213) 0.632 2.831 ( 0.787 0.493 -2.085) 2.283 2.994 ( -3.515 -3.388 4.693) 6.772 3.112 ( 2.332 -0.449 0.822) 2.513 3.163 ( 1.415 2.906 -3.576) 4.821 3.207 ( -1.895 -1.884 1.599) 3.114 3.290 ( -1.408 0.862 2.569) 3.054 3.362 ( 1.240 2.278 4.712) 5.379 3.415 ( -2.353 -1.604 -1.698) 3.315 ======================= Grid point 8 (6/19) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 8.55e-05 8.55e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( -8.842 -1.609 -2.893) 9.441 0.534 ( -9.802 -1.660 -0.402) 9.950 0.587 ( 0.125 -1.562 0.650) 1.696 0.692 ( 0.579 4.568 5.830) 7.429 0.806 ( -1.405 -0.605 -2.530) 2.956 0.844 ( -7.259 -3.104 -3.185) 8.513 0.884 ( 0.068 0.441 -3.287) 3.317 0.955 ( 0.934 0.488 -1.025) 1.470 0.985 ( 2.254 0.550 0.063) 2.321 1.025 ( 3.349 0.277 4.204) 5.382 1.043 ( -1.575 0.165 2.659) 3.095 1.098 ( 0.785 0.904 5.005) 5.146 1.166 ( -0.756 -1.689 -0.816) 2.022 1.198 ( -1.157 -0.665 0.042) 1.335 1.210 ( 0.686 1.462 -1.521) 2.218 1.253 ( -0.186 2.616 0.336) 2.644 1.298 ( 0.682 -0.456 -1.894) 2.064 1.325 ( -0.757 0.548 0.468) 1.045 1.362 ( 0.071 -0.720 -0.518) 0.890 1.369 ( 0.651 0.224 -3.396) 3.465 1.397 ( -0.443 0.075 -2.327) 2.370 1.415 ( 1.708 -2.915 -1.281) 3.614 1.485 ( 0.125 -0.066 -0.172) 0.223 1.518 ( 2.853 -0.877 -1.098) 3.181 1.530 ( 0.754 -1.297 0.069) 1.502 1.560 ( 2.174 0.827 2.157) 3.172 1.568 ( 1.946 -1.778 2.363) 3.540 1.580 ( 0.902 0.434 -0.383) 1.072 1.594 ( -0.621 0.091 -0.993) 1.175 1.629 ( -0.935 1.239 -0.558) 1.649 1.653 ( 0.121 -1.340 0.101) 1.350 1.677 ( -1.209 1.488 0.587) 2.005 1.719 ( 0.548 0.980 0.435) 1.204 1.741 ( 0.678 -0.690 4.696) 4.794 1.760 ( 0.363 2.755 0.048) 2.779 1.783 ( -2.402 0.384 1.882) 3.075 1.817 ( 2.830 0.639 0.432) 2.933 1.887 ( 0.039 1.361 5.240) 5.414 1.919 ( 1.430 -0.464 -1.380) 2.040 1.937 ( -0.101 0.733 -0.472) 0.878 1.972 ( 0.401 1.307 -1.463) 2.003 2.016 ( 2.906 -0.293 0.679) 2.999 2.073 ( -1.095 -0.967 -4.420) 4.655 2.105 ( -1.391 -2.026 -2.461) 3.478 2.123 ( -1.857 -0.518 1.422) 2.396 2.141 ( -0.283 -1.765 -1.663) 2.441 2.209 ( 1.627 -0.053 -2.228) 2.760 2.252 ( -0.509 0.314 0.874) 1.059 2.256 ( -0.763 0.305 -0.163) 0.838 2.291 ( 0.406 0.553 3.314) 3.385 2.305 ( -0.779 -0.214 0.190) 0.830 2.339 ( 0.502 1.350 1.756) 2.271 2.408 ( 1.631 0.605 -1.430) 2.252 2.454 ( 4.122 0.872 -2.867) 5.096 2.497 ( 1.107 -2.461 0.930) 2.855 2.565 ( -1.112 0.365 2.927) 3.152 2.756 ( 1.390 0.908 -5.871) 6.101 2.808 ( -0.711 -0.234 -0.280) 0.799 2.834 ( 0.488 0.154 -0.327) 0.607 2.975 ( -2.562 -1.536 3.180) 4.363 3.135 ( 0.820 -0.812 0.308) 1.194 3.167 ( 0.383 1.892 -3.359) 3.874 3.176 ( -1.146 -0.755 0.956) 1.673 3.289 ( -2.575 -0.068 1.727) 3.101 3.333 ( -4.244 -1.048 -1.904) 4.768 3.438 ( 1.179 1.184 2.601) 3.092 ======================= Grid point 9 (7/19) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 8.55e-05 8.55e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( -10.843 -0.000 0.000) 10.843 0.364 ( -11.971 -0.000 0.000) 11.971 0.561 ( -0.694 -0.000 0.000) 0.694 0.566 ( -18.046 -0.000 0.000) 18.046 0.671 ( -7.085 -0.000 0.000) 7.085 0.880 ( 5.910 0.000 -0.000) 5.910 0.901 ( 3.415 0.000 -0.000) 3.415 0.982 ( 2.495 0.000 -0.000) 2.495 1.015 ( 1.251 0.000 -0.000) 1.251 1.036 ( -1.309 -0.000 0.000) 1.309 1.074 ( -1.705 -0.000 0.000) 1.705 1.127 ( 0.238 0.000 -0.000) 0.238 1.151 ( 0.800 0.000 -0.000) 0.800 1.223 ( 3.831 0.000 -0.000) 3.831 1.228 ( 1.693 0.000 -0.000) 1.693 1.266 ( -0.181 -0.000 0.000) 0.181 1.306 ( -0.041 -0.000 0.000) 0.041 1.331 ( 0.997 0.000 -0.000) 0.997 1.343 ( 0.218 0.000 -0.000) 0.218 1.349 ( 1.309 0.000 -0.000) 1.309 1.376 ( -0.810 -0.000 0.000) 0.810 1.423 ( 2.006 0.000 -0.000) 2.006 1.489 ( -0.361 -0.000 0.000) 0.361 1.500 ( -1.252 -0.000 0.000) 1.252 1.534 ( -2.594 -0.000 0.000) 2.594 1.556 ( -1.948 -0.000 0.000) 1.948 1.589 ( 0.499 0.000 -0.000) 0.499 1.605 ( -0.786 -0.000 0.000) 0.786 1.608 ( 1.649 0.000 -0.000) 1.649 1.632 ( 1.427 0.000 -0.000) 1.427 1.660 ( 0.373 0.000 -0.000) 0.373 1.708 ( 3.618 0.000 -0.000) 3.618 1.739 ( 2.742 0.000 -0.000) 2.742 1.755 ( -1.028 -0.000 0.000) 1.028 1.793 ( 2.632 0.000 -0.000) 2.632 1.809 ( 1.552 0.000 -0.000) 1.552 1.859 ( 1.204 0.000 -0.000) 1.204 1.911 ( -0.864 -0.000 0.000) 0.864 1.922 ( -0.572 -0.000 0.000) 0.572 1.957 ( -0.825 -0.000 0.000) 0.825 1.983 ( 0.578 0.000 -0.000) 0.578 2.002 ( 0.243 0.000 -0.000) 0.243 2.037 ( -1.223 -0.000 0.000) 1.223 2.068 ( 2.253 0.000 -0.000) 2.253 2.099 ( -2.482 -0.000 0.000) 2.482 2.131 ( 0.512 0.000 -0.000) 0.512 2.215 ( -2.687 -0.000 0.000) 2.687 2.235 ( 2.731 0.000 -0.000) 2.731 2.274 ( 0.241 0.000 -0.000) 0.241 2.281 ( -0.675 -0.000 0.000) 0.675 2.320 ( 0.390 0.000 -0.000) 0.390 2.374 ( -0.017 -0.000 0.000) 0.017 2.411 ( -0.677 -0.000 0.000) 0.677 2.490 ( 3.839 0.000 -0.000) 3.839 2.526 ( 3.202 0.000 -0.000) 3.202 2.592 ( 0.242 0.000 -0.000) 0.242 2.716 ( 0.010 0.000 -0.000) 0.010 2.795 ( -0.639 -0.000 0.000) 0.639 2.836 ( 0.154 0.000 -0.000) 0.154 2.963 ( -1.192 -0.000 0.000) 1.192 3.118 ( -3.729 -0.000 0.000) 3.729 3.141 ( 0.405 0.000 -0.000) 0.405 3.191 ( 1.336 0.000 -0.000) 1.336 3.246 ( -4.558 -0.000 0.000) 4.558 3.261 ( -2.795 -0.000 0.000) 2.795 3.473 ( 1.060 0.000 -0.000) 1.060 ======================= Grid point 12 (8/19) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 8.55e-05 8.55e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 0.000 0.978 3.593) 3.723 0.615 ( -0.000 2.825 4.451) 5.272 0.682 ( -0.000 -0.108 -0.884) 0.890 0.764 ( -0.000 -1.488 -3.074) 3.415 0.782 ( 0.000 -0.250 2.442) 2.454 0.830 ( 0.000 0.338 2.801) 2.821 0.885 ( -0.000 -1.215 -2.920) 3.162 0.910 ( 0.000 -0.399 0.180) 0.438 1.007 ( -0.000 3.883 2.669) 4.712 1.028 ( 0.000 0.093 2.277) 2.279 1.084 ( 0.000 0.205 1.569) 1.582 1.099 ( 0.000 0.267 3.813) 3.823 1.148 ( 0.000 -0.088 0.647) 0.653 1.234 ( -0.000 1.047 -0.293) 1.087 1.236 ( -0.000 0.771 -2.664) 2.773 1.265 ( -0.000 -0.136 -1.272) 1.279 1.301 ( 0.000 -0.286 -0.426) 0.513 1.329 ( 0.000 -2.901 -2.872) 4.083 1.376 ( 0.000 -3.278 -1.786) 3.733 1.380 ( 0.000 -0.516 0.575) 0.773 1.383 ( -0.000 -1.284 -2.684) 2.976 1.427 ( -0.000 0.585 0.031) 0.586 1.434 ( -0.000 2.161 1.582) 2.678 1.464 ( -0.000 1.062 -4.982) 5.094 1.487 ( 0.000 -0.586 -0.412) 0.717 1.493 ( 0.000 -2.495 0.970) 2.677 1.556 ( 0.000 -2.712 -2.369) 3.601 1.571 ( 0.000 -0.018 0.926) 0.927 1.611 ( 0.000 -2.745 2.554) 3.750 1.622 ( -0.000 2.078 -1.430) 2.522 1.659 ( -0.000 0.590 -1.402) 1.521 1.686 ( -0.000 1.043 0.407) 1.120 1.735 ( 0.000 -0.951 0.756) 1.215 1.737 ( -0.000 1.560 1.600) 2.234 1.747 ( -0.000 1.637 0.029) 1.637 1.806 ( 0.000 1.165 5.061) 5.194 1.839 ( 0.000 -1.092 -1.372) 1.754 1.856 ( -0.000 1.641 0.495) 1.714 1.859 ( -0.000 3.676 -0.910) 3.787 1.910 ( 0.000 1.216 3.111) 3.341 1.977 ( -0.000 -0.395 -2.115) 2.152 1.994 ( 0.000 -0.582 2.081) 2.161 2.107 ( -0.000 -0.614 -6.390) 6.419 2.108 ( 0.000 -2.636 -0.509) 2.685 2.130 ( 0.000 -1.340 -0.296) 1.372 2.165 ( 0.000 -0.836 0.150) 0.849 2.196 ( -0.000 0.644 -4.485) 4.531 2.246 ( 0.000 -0.011 0.895) 0.895 2.275 ( 0.000 1.280 2.393) 2.714 2.284 ( 0.000 -0.043 3.967) 3.967 2.332 ( -0.000 0.754 0.164) 0.772 2.335 ( 0.000 -1.337 -0.187) 1.350 2.353 ( -0.000 0.767 -1.383) 1.582 2.381 ( -0.000 1.046 -2.029) 2.283 2.477 ( 0.000 -0.823 -0.021) 0.823 2.582 ( 0.000 0.085 1.537) 1.539 2.740 ( -0.000 0.615 -4.248) 4.292 2.820 ( 0.000 -0.327 -0.267) 0.422 2.826 ( 0.000 0.160 0.352) 0.386 3.045 ( 0.000 -3.396 3.890) 5.164 3.097 ( -0.000 0.530 0.323) 0.621 3.130 ( -0.000 2.538 -3.743) 4.522 3.222 ( 0.000 -1.666 1.051) 1.970 3.329 ( -0.000 0.808 1.157) 1.412 3.405 ( 0.000 -0.743 -0.378) 0.833 3.421 ( 0.000 1.211 2.652) 2.916 ======================= Grid point 13 (9/19) ======================= q-point: (-0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 8.55e-05 8.55e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( -2.654 -0.000 0.000) 2.654 0.606 ( -5.013 -0.000 0.000) 5.013 0.656 ( -6.338 -0.000 0.000) 6.338 0.719 ( 2.221 0.000 -0.000) 2.221 0.789 ( 0.984 0.000 -0.000) 0.984 0.859 ( -0.185 -0.000 0.000) 0.185 0.924 ( 5.054 0.000 -0.000) 5.054 0.936 ( -4.952 -0.000 0.000) 4.952 0.981 ( -4.680 -0.000 0.000) 4.680 1.003 ( 4.214 0.000 -0.000) 4.214 1.096 ( -2.895 -0.000 0.000) 2.895 1.132 ( 0.073 0.000 -0.000) 0.073 1.148 ( -0.842 -0.000 0.000) 0.842 1.205 ( -0.533 -0.000 0.000) 0.533 1.232 ( -3.361 -0.000 0.000) 3.361 1.265 ( -0.164 -0.000 0.000) 0.164 1.274 ( 2.221 0.000 -0.000) 2.221 1.335 ( -1.009 -0.000 0.000) 1.009 1.340 ( -0.899 -0.000 0.000) 0.899 1.341 ( 2.650 0.000 -0.000) 2.650 1.403 ( 0.600 0.000 -0.000) 0.600 1.404 ( -3.411 -0.000 0.000) 3.411 1.467 ( 4.416 0.000 -0.000) 4.416 1.469 ( 0.570 0.000 -0.000) 0.570 1.492 ( 1.982 0.000 -0.000) 1.982 1.507 ( 2.051 0.000 -0.000) 2.051 1.542 ( 3.351 0.000 -0.000) 3.351 1.568 ( -0.147 -0.000 0.000) 0.147 1.626 ( 1.127 0.000 -0.000) 1.127 1.627 ( -2.236 -0.000 0.000) 2.236 1.648 ( 0.847 0.000 -0.000) 0.847 1.718 ( -0.491 -0.000 0.000) 0.491 1.722 ( -0.485 -0.000 0.000) 0.485 1.746 ( 1.171 0.000 -0.000) 1.171 1.773 ( 1.821 0.000 -0.000) 1.821 1.792 ( -4.172 -0.000 0.000) 4.172 1.841 ( -1.031 -0.000 0.000) 1.031 1.849 ( 2.740 0.000 -0.000) 2.740 1.935 ( 3.805 0.000 -0.000) 3.805 1.946 ( -1.019 -0.000 0.000) 1.019 1.975 ( 2.109 0.000 -0.000) 2.109 2.007 ( -0.335 -0.000 0.000) 0.335 2.039 ( -2.170 -0.000 0.000) 2.170 2.062 ( -0.504 -0.000 0.000) 0.504 2.148 ( -0.786 -0.000 0.000) 0.786 2.153 ( -0.889 -0.000 0.000) 0.889 2.163 ( 1.429 0.000 -0.000) 1.429 2.257 ( 0.782 0.000 -0.000) 0.782 2.273 ( -1.809 -0.000 0.000) 1.809 2.313 ( 0.054 0.000 -0.000) 0.054 2.330 ( -1.699 -0.000 0.000) 1.699 2.343 ( 1.149 0.000 -0.000) 1.149 2.369 ( 3.224 0.000 -0.000) 3.224 2.385 ( 2.051 0.000 -0.000) 2.051 2.477 ( 0.567 0.000 -0.000) 0.567 2.594 ( -0.118 -0.000 0.000) 0.118 2.715 ( 0.056 0.000 -0.000) 0.056 2.813 ( -0.429 -0.000 0.000) 0.429 2.831 ( 0.161 0.000 -0.000) 0.161 3.026 ( -2.860 -0.000 0.000) 2.860 3.121 ( 0.619 0.000 -0.000) 0.619 3.128 ( 2.496 0.000 -0.000) 2.496 3.208 ( -1.676 -0.000 0.000) 1.676 3.329 ( -1.432 -0.000 0.000) 1.432 3.374 ( -3.037 -0.000 0.000) 3.037 3.448 ( 0.483 0.000 -0.000) 0.483 ======================= Grid point 31 (10/19) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 8.55e-05 8.55e-05 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 0.000 0.000 11.238) 11.238 0.426 ( 0.000 0.000 11.238) 11.238 0.700 ( 0.000 0.000 6.722) 6.722 0.700 ( 0.000 0.000 6.722) 6.722 0.738 ( 0.000 0.000 18.020) 18.020 0.847 ( -0.000 -0.000 -4.723) 4.723 0.899 ( -0.000 -0.000 -3.135) 3.135 0.941 ( -0.000 -0.000 -3.679) 3.679 0.977 ( -0.000 -0.000 -2.440) 2.440 0.977 ( -0.000 -0.000 -2.440) 2.440 1.063 ( -0.000 -0.000 -1.754) 1.754 1.063 ( -0.000 -0.000 -1.754) 1.754 1.142 ( 0.000 0.000 3.314) 3.314 1.241 ( -0.000 -0.000 -2.248) 2.248 1.241 ( -0.000 -0.000 -2.248) 2.248 1.327 ( 0.000 0.000 -0.074) 0.074 1.327 ( 0.000 -0.000 -0.074) 0.074 1.337 ( 0.000 0.000 2.001) 2.001 1.420 ( -0.000 -0.000 -1.585) 1.585 1.422 ( 0.000 0.000 1.747) 1.747 1.422 ( 0.000 0.000 1.747) 1.747 1.451 ( -0.000 -0.000 -1.901) 1.901 1.451 ( -0.000 -0.000 -1.901) 1.901 1.485 ( 0.000 0.000 0.724) 0.724 1.568 ( 0.000 0.000 4.652) 4.652 1.571 ( 0.000 -0.000 -4.080) 4.080 1.571 ( -0.000 -0.000 -4.080) 4.080 1.592 ( -0.000 -0.000 -1.069) 1.069 1.630 ( 0.000 0.000 -0.177) 0.177 1.630 ( 0.000 -0.000 -0.177) 0.177 1.644 ( 0.000 -0.000 -3.295) 3.295 1.644 ( -0.000 -0.000 -3.295) 3.295 1.708 ( 0.000 0.000 2.376) 2.376 1.720 ( -0.000 -0.000 -6.444) 6.444 1.726 ( 0.000 0.000 4.055) 4.055 1.726 ( 0.000 0.000 4.055) 4.055 1.794 ( -0.000 -0.000 -2.036) 2.036 1.794 ( -0.000 -0.000 -2.036) 2.036 1.873 ( 0.000 0.000 0.295) 0.295 1.873 ( -0.000 -0.000 0.295) 0.295 1.942 ( 0.000 0.000 2.935) 2.935 2.030 ( -0.000 -0.000 -2.718) 2.718 2.147 ( 0.000 0.000 2.718) 2.718 2.147 ( 0.000 0.000 2.718) 2.718 2.194 ( 0.000 0.000 -0.072) 0.072 2.194 ( -0.000 -0.000 -0.072) 0.072 2.208 ( -0.000 -0.000 -4.733) 4.733 2.208 ( -0.000 -0.000 -4.733) 4.733 2.245 ( 0.000 0.000 2.175) 2.175 2.245 ( 0.000 0.000 2.175) 2.175 2.276 ( 0.000 0.000 3.172) 3.172 2.354 ( -0.000 -0.000 -2.328) 2.328 2.354 ( -0.000 -0.000 -2.328) 2.328 2.396 ( 0.000 0.000 1.382) 1.382 2.530 ( 0.000 -0.000 -1.933) 1.933 2.530 ( -0.000 -0.000 -1.933) 1.933 2.771 ( -0.000 -0.000 -3.753) 3.753 2.819 ( -0.000 -0.000 -0.988) 0.988 2.833 ( -0.000 -0.000 -0.238) 0.238 3.086 ( -0.000 -0.000 -3.363) 3.363 3.105 ( 0.000 0.000 2.514) 2.514 3.105 ( 0.000 0.000 2.514) 2.514 3.281 ( 0.000 0.000 3.256) 3.256 3.291 ( 0.000 0.000 3.543) 3.543 3.291 ( 0.000 0.000 3.543) 3.543 3.470 ( -0.000 -0.000 -1.711) 1.711 ======================= Grid point 32 (11/19) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 8.55e-05 8.55e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 1.801 1.040 8.856) 9.097 0.574 ( 2.672 1.542 8.926) 9.444 0.689 ( -6.110 -3.528 0.552) 7.077 0.718 ( -5.464 -3.155 2.335) 6.728 0.841 ( 0.354 0.204 -2.704) 2.734 0.891 ( 0.782 0.451 -1.979) 2.175 0.899 ( 2.819 1.627 -1.222) 3.477 0.909 ( -0.656 -0.378 6.113) 6.159 0.911 ( 1.124 0.649 -3.055) 3.319 0.990 ( 3.202 1.849 0.286) 3.708 1.048 ( -1.639 -0.946 0.091) 1.895 1.079 ( 0.501 0.289 4.710) 4.745 1.190 ( 1.002 0.579 2.831) 3.058 1.194 ( -0.898 -0.519 -6.606) 6.687 1.200 ( -0.020 -0.012 -2.909) 2.910 1.308 ( -0.865 -0.500 3.846) 3.974 1.315 ( -3.648 -2.106 0.723) 4.274 1.354 ( 0.199 0.115 0.383) 0.446 1.378 ( -0.900 -0.519 -1.904) 2.169 1.401 ( -1.054 -0.608 -2.558) 2.833 1.408 ( -3.278 -1.893 -3.361) 5.062 1.438 ( -1.982 -1.144 -1.240) 2.603 1.467 ( 2.836 1.638 0.564) 3.323 1.478 ( 1.045 0.603 -0.201) 1.223 1.515 ( 2.837 1.638 -3.004) 4.444 1.544 ( 0.318 0.183 -1.988) 2.021 1.554 ( -0.769 -0.444 -4.241) 4.333 1.572 ( 1.524 0.880 -0.416) 1.808 1.597 ( -1.237 -0.714 0.793) 1.634 1.619 ( -2.065 -1.192 0.976) 2.577 1.665 ( 2.797 1.615 -3.830) 5.010 1.672 ( 0.260 0.150 2.832) 2.847 1.708 ( 2.178 1.258 0.541) 2.573 1.737 ( -1.782 -1.029 0.119) 2.061 1.738 ( -0.919 -0.531 5.488) 5.589 1.786 ( 0.017 0.010 0.959) 0.959 1.787 ( 0.089 0.051 3.100) 3.102 1.820 ( 2.100 1.212 3.530) 4.282 1.867 ( 0.786 0.454 -0.885) 1.267 1.916 ( 2.295 1.325 1.175) 2.899 1.981 ( -0.719 -0.415 3.803) 3.893 1.999 ( -0.271 -0.156 -1.752) 1.779 2.115 ( -1.085 -0.626 -6.415) 6.537 2.148 ( -1.709 -0.987 2.386) 3.097 2.157 ( -0.450 -0.260 -3.223) 3.264 2.168 ( -0.605 -0.349 -1.648) 1.790 2.179 ( 2.134 1.232 -4.346) 4.996 2.223 ( 2.017 1.165 1.113) 2.581 2.275 ( -1.004 -0.580 2.941) 3.162 2.283 ( 0.030 0.017 3.291) 3.292 2.314 ( -0.534 -0.308 -1.739) 1.845 2.317 ( 0.892 0.515 0.788) 1.297 2.350 ( 1.838 1.061 -2.012) 2.925 2.390 ( 0.512 0.295 -1.664) 1.766 2.518 ( 1.167 0.674 -0.816) 1.576 2.525 ( 0.744 0.430 -1.659) 1.869 2.730 ( 0.336 0.194 -3.336) 3.359 2.823 ( 0.239 0.138 0.447) 0.526 2.825 ( -0.448 -0.259 -0.277) 0.587 3.045 ( -0.623 -0.360 -2.558) 2.657 3.108 ( -0.608 -0.351 1.366) 1.536 3.151 ( 0.253 0.146 2.923) 2.937 3.269 ( -3.231 -1.865 2.012) 4.239 3.313 ( -0.337 -0.195 2.300) 2.333 3.376 ( 2.258 1.304 3.114) 4.061 3.424 ( -2.522 -1.456 -1.620) 3.332 ======================= Grid point 33 (12/19) ======================= q-point: (-0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 8.55e-05 8.55e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -8.386 -4.842 0.543) 9.699 0.592 ( -7.839 -4.526 -0.115) 9.053 0.617 ( -3.006 -1.735 -0.724) 3.546 0.716 ( 2.290 1.322 6.420) 6.943 0.809 ( -0.284 -0.164 2.056) 2.082 0.859 ( -3.017 -1.742 -2.699) 4.407 0.892 ( -4.808 -2.776 1.080) 5.656 0.912 ( 2.213 1.278 -2.140) 3.333 0.949 ( 3.058 1.766 -0.957) 3.659 1.037 ( 1.277 0.737 -2.373) 2.793 1.066 ( 3.009 1.737 3.877) 5.206 1.109 ( -0.625 -0.361 -3.959) 4.025 1.160 ( 0.077 0.045 -4.101) 4.102 1.178 ( 2.153 1.243 5.021) 5.603 1.233 ( 0.793 0.458 1.993) 2.193 1.234 ( -4.365 -2.520 -0.099) 5.041 1.321 ( -0.782 -0.451 1.923) 2.124 1.323 ( -1.490 -0.860 0.284) 1.744 1.334 ( -0.670 -0.387 -2.113) 2.250 1.361 ( 0.003 0.002 0.180) 0.180 1.398 ( -1.522 -0.879 0.443) 1.813 1.424 ( 0.421 0.243 -0.910) 1.032 1.487 ( 1.642 0.948 -3.699) 4.157 1.491 ( 2.984 1.723 1.427) 3.729 1.537 ( 2.121 1.224 -2.309) 3.366 1.557 ( 1.692 0.977 -0.047) 1.954 1.564 ( 0.164 0.095 -1.120) 1.136 1.573 ( 0.148 0.085 -0.175) 0.245 1.577 ( 0.921 0.532 1.134) 1.555 1.615 ( -1.714 -0.989 -1.015) 2.224 1.674 ( 0.916 0.529 -0.075) 1.060 1.686 ( -1.222 -0.706 2.378) 2.766 1.698 ( 1.163 0.671 1.230) 1.821 1.757 ( 0.288 0.166 -1.137) 1.185 1.781 ( -1.620 -0.935 0.336) 1.901 1.798 ( 3.863 2.231 1.983) 4.882 1.857 ( -0.143 -0.083 7.352) 7.354 1.868 ( 1.019 0.589 -2.445) 2.713 1.879 ( 0.559 0.323 -0.321) 0.721 1.965 ( -0.665 -0.384 1.660) 1.829 1.992 ( 2.553 1.474 -2.432) 3.822 2.002 ( -1.777 -1.026 4.853) 5.268 2.030 ( -0.169 -0.098 -2.089) 2.098 2.115 ( -0.174 -0.101 -3.321) 3.328 2.119 ( -1.618 -0.934 -3.283) 3.778 2.122 ( -0.662 -0.382 -2.216) 2.344 2.205 ( 1.751 1.011 1.520) 2.529 2.246 ( -0.182 -0.105 0.542) 0.581 2.291 ( -1.433 -0.827 2.662) 3.134 2.300 ( -0.501 -0.289 -2.591) 2.655 2.315 ( 0.415 0.240 1.252) 1.341 2.316 ( 1.662 0.960 0.353) 1.951 2.391 ( 2.230 1.288 1.436) 2.949 2.395 ( 2.899 1.674 -3.068) 4.541 2.524 ( 1.028 0.594 -1.888) 2.230 2.535 ( 1.724 0.995 -1.698) 2.616 2.715 ( 0.119 0.069 0.642) 0.656 2.811 ( -0.670 -0.387 -0.149) 0.788 2.831 ( 0.223 0.129 0.080) 0.270 2.997 ( -1.124 -0.649 -2.977) 3.248 3.118 ( 0.398 0.230 0.705) 0.841 3.186 ( -0.802 -0.463 4.097) 4.200 3.220 ( -3.309 -1.910 0.480) 3.851 3.313 ( -1.648 -0.951 1.025) 2.162 3.346 ( -3.870 -2.234 -0.948) 4.568 3.437 ( 1.681 0.971 0.624) 2.039 ======================= Grid point 34 (13/19) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 8.55e-05 8.55e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( -8.588 -4.958 4.514) 10.895 0.427 ( -9.369 -5.409 1.733) 10.957 0.561 ( -1.488 -0.859 1.159) 2.073 0.681 ( -12.547 -7.244 7.000) 16.091 0.733 ( -5.501 -3.176 2.382) 6.784 0.849 ( 4.171 2.408 -0.555) 4.848 0.927 ( 1.783 1.029 1.156) 2.361 0.965 ( 2.794 1.613 2.043) 3.819 0.977 ( 1.256 0.725 -3.203) 3.516 1.003 ( 0.123 0.071 -3.597) 3.600 1.083 ( 1.903 1.099 -2.419) 3.268 1.093 ( 0.125 0.072 -4.319) 4.321 1.125 ( -0.497 -0.287 -2.332) 2.402 1.221 ( 1.033 0.596 3.133) 3.353 1.240 ( 0.920 0.531 1.924) 2.198 1.282 ( 0.671 0.387 1.988) 2.133 1.329 ( 1.341 0.774 0.178) 1.558 1.333 ( 0.708 0.409 1.209) 1.460 1.346 ( -2.122 -1.225 1.743) 3.007 1.365 ( 0.451 0.260 0.194) 0.556 1.369 ( 0.791 0.456 3.861) 3.967 1.433 ( 0.939 0.542 0.796) 1.345 1.474 ( 0.376 0.217 -1.853) 1.903 1.514 ( -1.253 -0.723 -3.257) 3.564 1.519 ( -0.714 -0.412 -1.417) 1.639 1.553 ( -1.439 -0.831 0.283) 1.685 1.579 ( 3.172 1.832 -2.914) 4.681 1.584 ( 0.727 0.420 1.174) 1.443 1.614 ( 1.899 1.096 0.408) 2.230 1.614 ( 1.855 1.071 0.447) 2.188 1.683 ( -0.563 -0.325 -0.387) 0.756 1.686 ( -0.359 -0.207 0.504) 0.653 1.724 ( -0.556 -0.321 -1.753) 1.867 1.742 ( -0.603 -0.348 -0.805) 1.064 1.779 ( 1.474 0.851 1.090) 2.022 1.826 ( -0.636 -0.367 -6.468) 6.510 1.843 ( 1.119 0.646 -3.555) 3.782 1.883 ( -0.611 -0.353 -2.150) 2.263 1.890 ( 1.139 0.657 2.005) 2.397 1.948 ( -0.047 -0.027 1.678) 1.679 2.025 ( -1.958 -1.130 -4.382) 4.931 2.035 ( -0.418 -0.241 4.085) 4.113 2.051 ( 1.468 0.847 0.981) 1.958 2.063 ( -0.637 -0.368 -1.842) 1.984 2.078 ( 0.231 0.134 6.529) 6.535 2.105 ( 0.499 0.288 -0.609) 0.838 2.251 ( -1.200 -0.693 2.388) 2.761 2.256 ( 0.520 0.300 -1.810) 1.907 2.267 ( 1.264 0.730 1.254) 1.925 2.281 ( -0.946 -0.546 0.269) 1.125 2.329 ( 0.096 0.056 -0.062) 0.127 2.337 ( 1.212 0.700 -3.053) 3.358 2.422 ( 2.198 1.269 -2.454) 3.531 2.426 ( -0.936 -0.540 0.300) 1.122 2.528 ( 1.018 0.587 -4.132) 4.296 2.536 ( 2.611 1.507 -0.441) 3.046 2.786 ( 2.535 1.464 7.851) 8.379 2.800 ( -0.590 -0.341 0.253) 0.727 2.840 ( 0.752 0.434 1.455) 1.694 2.937 ( -0.671 -0.388 -4.301) 4.370 3.116 ( -2.502 -1.445 -0.448) 2.924 3.175 ( 0.036 0.021 0.391) 0.393 3.209 ( -1.872 -1.081 3.554) 4.160 3.275 ( -3.165 -1.827 1.263) 3.867 3.278 ( -2.578 -1.488 0.684) 3.054 3.456 ( 1.209 0.698 -1.552) 2.088 ======================= Grid point 37 (14/19) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 8.55e-05 8.55e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.000 -2.462 4.971) 5.548 0.659 ( 0.000 0.074 6.747) 6.748 0.729 ( 0.000 -4.161 1.836) 4.548 0.768 ( 0.000 -1.779 -0.967) 2.025 0.793 ( 0.000 -0.734 -0.696) 1.012 0.845 ( -0.000 0.080 -1.339) 1.342 0.864 ( -0.000 -0.212 -2.691) 2.700 0.915 ( -0.000 3.577 3.681) 5.133 0.951 ( -0.000 4.915 -4.549) 6.697 0.985 ( 0.000 -1.259 -1.355) 1.849 1.037 ( -0.000 2.562 -3.626) 4.440 1.118 ( -0.000 4.606 -5.137) 6.899 1.162 ( 0.000 -0.824 4.536) 4.610 1.179 ( 0.000 -0.937 1.588) 1.844 1.225 ( 0.000 0.471 2.510) 2.554 1.314 ( 0.000 -3.039 -0.156) 3.043 1.342 ( 0.000 -1.379 2.329) 2.707 1.362 ( -0.000 0.006 -1.634) 1.634 1.366 ( -0.000 -0.852 -1.808) 1.998 1.377 ( -0.000 1.227 -2.552) 2.832 1.400 ( 0.000 -3.959 0.899) 4.060 1.441 ( 0.000 -0.625 0.884) 1.083 1.447 ( 0.000 -3.471 2.917) 4.534 1.462 ( 0.000 -0.970 2.140) 2.349 1.491 ( -0.000 1.032 -3.400) 3.553 1.501 ( 0.000 -1.682 -1.464) 2.230 1.537 ( -0.000 0.441 0.427) 0.614 1.553 ( -0.000 1.571 -1.370) 2.085 1.579 ( -0.000 0.027 -3.857) 3.857 1.614 ( -0.000 1.588 -0.533) 1.675 1.664 ( -0.000 1.883 1.310) 2.294 1.700 ( -0.000 1.437 -0.092) 1.440 1.710 ( 0.000 -2.178 3.521) 4.141 1.752 ( -0.000 -0.126 -1.277) 1.284 1.753 ( -0.000 3.823 -1.340) 4.051 1.786 ( 0.000 -1.259 1.429) 1.904 1.844 ( -0.000 1.388 0.618) 1.519 1.862 ( 0.000 -0.776 5.790) 5.841 1.898 ( 0.000 -2.591 3.737) 4.547 1.918 ( -0.000 2.041 2.852) 3.507 1.978 ( 0.000 -0.519 0.099) 0.528 2.040 ( 0.000 0.354 2.676) 2.700 2.044 ( -0.000 -1.788 -4.112) 4.483 2.109 ( 0.000 -1.984 -3.466) 3.993 2.111 ( -0.000 2.246 -5.296) 5.753 2.150 ( -0.000 0.790 -2.382) 2.509 2.180 ( 0.000 -1.308 2.475) 2.799 2.243 ( -0.000 3.036 0.996) 3.195 2.274 ( 0.000 -1.338 -1.269) 1.844 2.303 ( -0.000 0.748 -0.803) 1.097 2.312 ( -0.000 1.138 0.169) 1.150 2.333 ( -0.000 1.308 1.164) 1.751 2.343 ( 0.000 0.022 0.301) 0.302 2.358 ( -0.000 -0.358 -0.990) 1.053 2.478 ( -0.000 -0.495 -1.576) 1.652 2.528 ( -0.000 3.741 -2.706) 4.618 2.712 ( 0.000 0.144 0.396) 0.421 2.823 ( 0.000 -0.345 -0.279) 0.444 2.827 ( 0.000 0.088 0.218) 0.235 3.002 ( -0.000 1.801 -5.196) 5.499 3.145 ( 0.000 -2.431 3.341) 4.132 3.178 ( 0.000 -1.721 4.455) 4.776 3.280 ( 0.000 -3.988 0.340) 4.002 3.341 ( 0.000 -0.098 1.656) 1.659 3.403 ( -0.000 3.005 0.792) 3.108 3.415 ( 0.000 -1.154 -1.457) 1.859 ======================= Grid point 38 (15/19) ======================= q-point: (-0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 8.55e-05 8.55e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( -2.368 -3.579 1.153) 4.444 0.648 ( -6.481 -3.129 1.926) 7.450 0.684 ( -6.614 -2.423 0.786) 7.088 0.738 ( 1.799 -1.660 1.245) 2.747 0.822 ( 1.455 -1.747 1.028) 2.495 0.848 ( 0.438 1.277 -0.162) 1.360 0.893 ( 3.189 2.248 -0.984) 4.024 0.905 ( 1.433 -1.268 -2.873) 3.452 0.926 ( -0.750 3.438 -1.218) 3.723 1.013 ( 0.690 1.901 -1.484) 2.509 1.031 ( -0.118 4.138 -2.253) 4.713 1.070 ( 0.690 2.915 -5.806) 6.533 1.170 ( -2.323 -2.185 2.693) 4.174 1.231 ( -0.937 -0.702 2.577) 2.831 1.253 ( -0.304 -0.400 3.121) 3.161 1.276 ( -1.992 -1.257 1.122) 2.609 1.302 ( -0.354 -0.953 -1.007) 1.431 1.339 ( -0.322 -0.399 0.522) 0.732 1.352 ( -0.749 -0.920 -0.688) 1.372 1.373 ( 2.146 -1.783 -1.749) 3.293 1.390 ( -0.725 0.071 1.817) 1.958 1.424 ( -1.988 -0.365 -1.134) 2.317 1.452 ( -0.613 1.369 2.522) 2.935 1.486 ( 1.644 -0.922 2.182) 2.884 1.501 ( 1.062 0.029 1.341) 1.711 1.524 ( 1.558 -1.757 -1.051) 2.573 1.535 ( 2.574 -0.649 -0.457) 2.694 1.553 ( 0.941 -0.056 0.222) 0.968 1.573 ( 1.501 2.128 -2.366) 3.518 1.624 ( -0.431 1.819 -1.115) 2.177 1.682 ( -2.181 -1.992 1.425) 3.280 1.701 ( 0.579 0.494 0.119) 0.770 1.718 ( 0.648 -0.460 -2.222) 2.360 1.745 ( -0.336 1.971 0.928) 2.204 1.767 ( 0.640 0.040 -1.106) 1.279 1.801 ( 1.414 0.184 2.970) 3.295 1.862 ( 0.547 1.010 -1.258) 1.704 1.872 ( -2.541 -2.018 1.323) 3.504 1.908 ( -0.079 -1.337 -0.123) 1.345 1.932 ( 0.913 0.928 -3.538) 3.770 1.986 ( 0.821 -0.532 1.754) 2.009 2.035 ( 1.325 -2.215 1.365) 2.920 2.062 ( -0.207 -0.061 -0.238) 0.322 2.082 ( -0.921 0.938 3.181) 3.442 2.095 ( 0.450 0.819 1.348) 1.640 2.121 ( -1.611 1.631 -2.740) 3.572 2.204 ( 0.704 -0.539 1.988) 2.176 2.252 ( 0.672 0.198 -0.443) 0.829 2.267 ( -0.476 0.511 -1.807) 1.937 2.290 ( 0.883 0.109 -3.006) 3.135 2.324 ( -0.155 0.859 -0.014) 0.873 2.327 ( 0.262 0.429 -1.322) 1.414 2.362 ( 1.135 1.596 2.272) 2.999 2.398 ( 1.720 0.980 2.705) 3.351 2.462 ( 1.070 -0.191 -2.480) 2.708 2.523 ( 0.135 3.592 -3.924) 5.322 2.745 ( 0.569 0.416 4.572) 4.626 2.816 ( -0.380 -0.211 0.065) 0.440 2.828 ( 0.182 0.047 -0.240) 0.305 2.955 ( -0.243 1.979 -5.782) 6.116 3.146 ( -1.209 -2.292 2.978) 3.947 3.226 ( 0.856 -2.640 5.110) 5.815 3.231 ( -1.626 -3.232 -0.973) 3.747 3.337 ( -1.735 -0.792 -0.025) 1.907 3.377 ( -2.488 -0.382 -0.242) 2.529 3.424 ( 0.866 1.426 -1.713) 2.391 ======================= Grid point 39 (16/19) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 8.55e-05 8.55e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( -7.623 -1.976 2.281) 8.199 0.563 ( -8.180 -1.621 4.865) 9.655 0.605 ( -0.466 -2.590 3.056) 4.033 0.712 ( 1.636 -5.207 -4.931) 7.356 0.831 ( 0.829 0.563 1.911) 2.158 0.854 ( -1.999 0.337 1.078) 2.296 0.928 ( 1.265 0.836 1.835) 2.380 0.934 ( -0.431 3.253 0.894) 3.401 0.965 ( 0.039 0.250 -0.444) 0.511 0.981 ( -0.224 -0.306 -3.248) 3.270 1.023 ( 0.903 0.873 0.483) 1.345 1.041 ( 0.695 1.055 -3.445) 3.669 1.156 ( -3.096 -0.096 0.646) 3.164 1.213 ( 2.535 -2.056 0.564) 3.312 1.262 ( -0.658 -0.950 1.965) 2.279 1.277 ( -0.954 -1.493 -1.390) 2.252 1.312 ( 0.774 -0.333 0.086) 0.847 1.331 ( 2.419 -0.994 -0.048) 2.615 1.358 ( -0.360 1.661 1.231) 2.099 1.388 ( 1.938 0.051 0.830) 2.109 1.412 ( 0.688 0.713 1.793) 2.049 1.421 ( -0.273 1.471 2.574) 2.977 1.476 ( -0.107 1.132 -0.581) 1.277 1.490 ( -1.499 -0.271 -2.250) 2.717 1.504 ( 0.579 0.508 -1.215) 1.439 1.534 ( 0.267 1.469 0.522) 1.582 1.549 ( -0.042 0.566 -2.335) 2.403 1.567 ( 1.701 -0.329 -0.766) 1.894 1.597 ( 2.432 -0.469 1.158) 2.734 1.606 ( 1.342 0.678 -2.903) 3.269 1.669 ( -0.240 -0.506 1.330) 1.443 1.691 ( -0.069 -0.416 1.144) 1.219 1.707 ( -0.725 -0.407 -1.961) 2.130 1.732 ( 0.657 -0.470 -0.819) 1.151 1.791 ( -5.006 -2.545 -0.571) 5.645 1.815 ( -0.485 0.504 -1.311) 1.486 1.824 ( 0.670 1.050 0.997) 1.595 1.845 ( -0.127 -3.329 -0.705) 3.406 1.895 ( -0.654 1.031 -0.951) 1.548 1.933 ( 2.471 0.797 -1.434) 2.966 2.010 ( -0.923 -0.064 -0.036) 0.926 2.032 ( 0.784 -0.407 -0.932) 1.284 2.063 ( -1.771 1.255 -2.365) 3.210 2.066 ( 1.286 -0.062 2.482) 2.796 2.153 ( -0.578 0.968 5.535) 5.649 2.160 ( 0.315 0.787 6.247) 6.304 2.215 ( 1.201 0.114 -2.695) 2.952 2.237 ( 0.909 -0.010 -3.311) 3.434 2.257 ( 0.813 -0.356 -0.744) 1.159 2.275 ( 0.342 -0.371 -1.652) 1.727 2.308 ( -1.109 -0.590 0.977) 1.592 2.327 ( 0.338 0.111 -1.139) 1.193 2.416 ( 0.158 2.142 0.953) 2.350 2.443 ( -0.277 1.066 -1.582) 1.928 2.482 ( 2.076 1.401 0.908) 2.664 2.505 ( 1.788 1.485 -1.826) 2.956 2.811 ( -0.605 -0.102 0.319) 0.692 2.817 ( 0.551 -0.268 1.268) 1.408 2.859 ( 3.178 0.852 5.709) 6.589 2.893 ( -0.974 1.443 -5.832) 6.086 3.144 ( -2.394 -0.788 0.224) 2.530 3.168 ( 0.069 -1.894 0.069) 1.896 3.258 ( -2.521 -1.052 0.767) 2.837 3.283 ( -0.643 -3.128 0.526) 3.237 3.351 ( -2.923 0.439 2.949) 4.175 3.417 ( 1.409 -0.242 -2.494) 2.875 ======================= Grid point 43 (17/19) ======================= q-point: (-0.40 -0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 8.55e-05 8.55e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 0.000 -5.436 -0.049) 5.436 0.650 ( 0.000 -6.041 -2.836) 6.673 0.720 ( -0.000 -2.175 -8.022) 8.312 0.730 ( 0.000 -2.026 2.560) 3.264 0.795 ( 0.000 -0.247 4.668) 4.674 0.835 ( -0.000 0.637 0.742) 0.978 0.886 ( -0.000 2.428 1.689) 2.958 0.888 ( -0.000 2.251 2.210) 3.154 0.964 ( -0.000 3.456 -0.427) 3.482 1.012 ( -0.000 -0.309 -3.341) 3.355 1.012 ( -0.000 3.604 -5.214) 6.339 1.035 ( -0.000 2.611 -2.611) 3.693 1.182 ( 0.000 -4.342 0.576) 4.380 1.249 ( 0.000 -1.041 0.220) 1.064 1.267 ( 0.000 -0.610 -0.651) 0.892 1.284 ( 0.000 -2.187 1.216) 2.502 1.316 ( -0.000 1.548 0.217) 1.563 1.333 ( -0.000 1.106 1.723) 2.048 1.345 ( -0.000 0.952 -0.423) 1.042 1.357 ( -0.000 1.801 1.095) 2.108 1.425 ( 0.000 -2.245 2.069) 3.053 1.435 ( -0.000 1.416 -0.316) 1.451 1.462 ( 0.000 -2.219 -1.396) 2.622 1.470 ( 0.000 -1.123 -0.488) 1.225 1.507 ( 0.000 -1.999 1.812) 2.698 1.525 ( -0.000 2.714 2.135) 3.454 1.527 ( 0.000 -1.878 1.030) 2.142 1.544 ( -0.000 2.419 -1.278) 2.736 1.572 ( 0.000 0.051 3.371) 3.372 1.621 ( -0.000 0.885 -1.409) 1.664 1.668 ( -0.000 -0.058 -1.599) 1.600 1.695 ( 0.000 -1.296 0.701) 1.473 1.705 ( -0.000 1.591 -0.184) 1.602 1.750 ( -0.000 -0.169 -3.453) 3.457 1.779 ( 0.000 -0.067 2.656) 2.656 1.806 ( 0.000 -1.826 1.243) 2.209 1.847 ( 0.000 -0.614 0.918) 1.104 1.868 ( -0.000 -1.267 -3.366) 3.596 1.910 ( 0.000 0.125 -0.374) 0.394 1.910 ( 0.000 -0.621 0.736) 0.963 1.986 ( 0.000 -1.265 2.114) 2.464 2.011 ( 0.000 -1.042 1.224) 1.608 2.048 ( -0.000 1.338 -1.540) 2.040 2.109 ( -0.000 1.733 -3.515) 3.919 2.149 ( 0.000 0.913 4.927) 5.011 2.167 ( 0.000 1.277 5.730) 5.870 2.211 ( -0.000 0.860 -2.293) 2.449 2.232 ( -0.000 0.531 -5.593) 5.618 2.249 ( -0.000 -0.093 -0.538) 0.546 2.257 ( 0.000 0.053 1.524) 1.525 2.316 ( -0.000 0.894 -0.264) 0.932 2.325 ( -0.000 0.263 -0.708) 0.755 2.389 ( 0.000 -0.673 2.010) 2.120 2.416 ( 0.000 0.101 2.392) 2.394 2.445 ( -0.000 2.406 -0.759) 2.523 2.507 ( -0.000 3.824 -3.797) 5.389 2.803 ( 0.000 -0.048 5.050) 5.050 2.820 ( 0.000 0.013 0.268) 0.269 2.824 ( -0.000 0.300 0.400) 0.500 2.910 ( -0.000 3.628 -6.600) 7.531 3.160 ( 0.000 -4.333 2.321) 4.916 3.205 ( 0.000 -1.554 -1.671) 2.282 3.245 ( 0.000 -3.735 4.340) 5.726 3.344 ( 0.000 -1.836 -0.180) 1.845 3.384 ( -0.000 0.791 -3.906) 3.985 3.400 ( -0.000 0.418 0.117) 0.434 ======================= Grid point 62 (18/19) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 8.55e-05 8.55e-05 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 0.000 0.000 6.583) 6.583 0.746 ( 0.000 0.000 6.583) 6.583 0.789 ( 0.000 0.000 1.490) 1.490 0.791 ( -0.000 -0.000 -1.473) 1.473 0.791 ( -0.000 -0.000 -1.473) 1.473 0.821 ( -0.000 -0.000 -1.219) 1.219 0.843 ( -0.000 -0.000 -1.183) 1.183 0.861 ( 0.000 0.000 -1.531) 1.531 0.861 ( -0.000 -0.000 -1.531) 1.531 0.964 ( -0.000 -0.000 -4.595) 4.595 0.981 ( -0.000 -0.000 -6.228) 6.228 0.981 ( -0.000 -0.000 -6.228) 6.228 1.226 ( 0.000 0.000 5.107) 5.107 1.226 ( 0.000 0.000 5.107) 5.107 1.262 ( 0.000 0.000 3.127) 3.127 1.328 ( -0.000 -0.000 -2.137) 2.137 1.328 ( -0.000 -0.000 -2.137) 2.137 1.346 ( -0.000 -0.000 -1.299) 1.299 1.363 ( 0.000 0.000 0.097) 0.097 1.363 ( 0.000 -0.000 0.097) 0.097 1.454 ( 0.000 0.000 0.357) 0.357 1.462 ( 0.000 -0.000 -3.892) 3.892 1.462 ( -0.000 -0.000 -3.892) 3.892 1.492 ( 0.000 0.000 0.075) 0.075 1.503 ( 0.000 0.000 2.175) 2.175 1.503 ( 0.000 0.000 2.175) 2.175 1.526 ( 0.000 0.000 3.434) 3.434 1.557 ( 0.000 0.000 2.395) 2.395 1.557 ( 0.000 0.000 2.395) 2.395 1.596 ( -0.000 -0.000 -1.655) 1.655 1.668 ( 0.000 0.000 4.004) 4.004 1.690 ( 0.000 -0.000 -0.794) 0.794 1.690 ( -0.000 -0.000 -0.794) 0.794 1.747 ( 0.000 -0.000 -0.400) 0.400 1.747 ( -0.000 -0.000 -0.400) 0.400 1.827 ( 0.000 0.000 1.648) 1.648 1.827 ( 0.000 0.000 1.648) 1.648 1.894 ( -0.000 -0.000 -3.609) 3.609 1.935 ( -0.000 -0.000 -0.782) 0.782 1.935 ( -0.000 -0.000 -0.782) 0.782 2.020 ( 0.000 0.000 7.895) 7.895 2.027 ( 0.000 -0.000 -1.351) 1.351 2.027 ( -0.000 -0.000 -1.351) 1.351 2.098 ( -0.000 -0.000 -3.053) 3.053 2.098 ( -0.000 -0.000 -3.053) 3.053 2.104 ( 0.000 0.000 5.559) 5.559 2.222 ( 0.000 0.000 1.515) 1.515 2.222 ( 0.000 0.000 1.515) 1.515 2.268 ( -0.000 -0.000 -3.500) 3.500 2.273 ( -0.000 -0.000 -1.282) 1.282 2.273 ( -0.000 -0.000 -1.282) 1.282 2.319 ( -0.000 -0.000 -4.997) 4.997 2.363 ( 0.000 0.000 2.776) 2.776 2.363 ( 0.000 0.000 2.776) 2.776 2.459 ( -0.000 -0.000 -2.673) 2.673 2.459 ( -0.000 -0.000 -2.673) 2.673 2.734 ( 0.000 0.000 3.560) 3.560 2.823 ( -0.000 -0.000 -0.220) 0.220 2.827 ( -0.000 -0.000 -0.100) 0.100 2.924 ( -0.000 -0.000 -5.786) 5.786 3.227 ( 0.000 0.000 4.358) 4.358 3.227 ( 0.000 0.000 4.358) 4.358 3.343 ( 0.000 0.000 -1.304) 1.304 3.343 ( 0.000 -0.000 -1.304) 1.304 3.361 ( 0.000 0.000 1.506) 1.506 3.408 ( -0.000 -0.000 -1.572) 1.572 ======================= Grid point 63 (19/19) ======================= q-point: (-0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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 8.55e-05 8.55e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -4.414 -2.549 3.282) 6.062 0.729 ( -5.553 -3.206 2.378) 6.838 0.729 ( -4.942 -2.853 -1.495) 5.900 0.781 ( -1.736 -1.002 -0.801) 2.159 0.818 ( 1.172 0.677 -1.102) 1.745 0.835 ( 1.470 0.849 -0.579) 1.793 0.860 ( 1.356 0.783 2.016) 2.553 0.887 ( 3.935 2.272 3.515) 5.744 0.897 ( -0.387 -0.224 -5.688) 5.706 0.937 ( 3.472 2.005 2.984) 4.998 0.947 ( 3.003 1.734 -6.294) 7.186 0.972 ( 3.782 2.184 -2.147) 4.867 1.250 ( -3.093 -1.786 3.813) 5.224 1.269 ( -0.818 -0.472 2.159) 2.357 1.290 ( -2.392 -1.381 -1.922) 3.365 1.298 ( -0.105 -0.061 2.458) 2.461 1.299 ( -0.011 -0.006 -0.566) 0.567 1.339 ( 1.501 0.867 -1.653) 2.396 1.345 ( -0.762 -0.440 -0.360) 0.951 1.357 ( -1.512 -0.873 -2.909) 3.393 1.405 ( 0.927 0.535 3.548) 3.706 1.450 ( -1.280 -0.739 -1.465) 2.081 1.462 ( -0.089 -0.051 1.215) 1.220 1.478 ( 1.561 0.901 -1.912) 2.627 1.514 ( 0.049 0.028 0.217) 0.224 1.541 ( -1.834 -1.059 1.505) 2.598 1.545 ( -0.696 -0.402 -1.245) 1.482 1.553 ( -0.686 -0.396 1.221) 1.456 1.580 ( 1.227 0.709 1.044) 1.760 1.589 ( 0.286 0.165 1.269) 1.312 1.684 ( 1.126 0.650 -1.129) 1.722 1.704 ( -1.385 -0.799 -3.994) 4.302 1.719 ( -0.259 -0.150 0.906) 0.955 1.729 ( -0.371 -0.214 1.447) 1.509 1.761 ( 1.628 0.940 3.673) 4.126 1.826 ( -0.344 -0.199 -4.568) 4.585 1.848 ( 0.629 0.363 5.067) 5.119 1.879 ( 0.176 0.102 -1.403) 1.418 1.894 ( 0.782 0.452 -1.425) 1.687 1.903 ( -0.765 -0.441 -2.398) 2.555 2.027 ( -0.193 -0.112 -0.181) 0.288 2.039 ( 0.222 0.128 3.313) 3.323 2.056 ( -0.438 -0.253 -2.312) 2.367 2.060 ( -0.884 -0.510 -3.102) 3.266 2.133 ( 1.360 0.785 7.437) 7.601 2.162 ( -0.499 -0.288 5.194) 5.226 2.201 ( -0.171 -0.099 -4.099) 4.104 2.222 ( -0.513 -0.296 -3.545) 3.594 2.246 ( 0.188 0.109 0.045) 0.222 2.264 ( 0.720 0.416 -0.951) 1.263 2.291 ( 2.063 1.191 -0.601) 2.457 2.301 ( 2.138 1.234 -0.865) 2.615 2.386 ( -0.262 -0.151 3.132) 3.146 2.413 ( 1.472 0.850 2.860) 3.327 2.432 ( 0.839 0.484 -3.524) 3.655 2.438 ( 0.957 0.552 -2.756) 2.969 2.797 ( 1.034 0.597 5.840) 5.961 2.820 ( -0.189 -0.109 0.179) 0.282 2.824 ( -0.018 -0.010 -0.330) 0.331 2.864 ( 0.763 0.441 -6.193) 6.255 3.220 ( -3.188 -1.841 3.309) 4.950 3.261 ( -3.187 -1.840 -2.493) 4.445 3.305 ( 0.327 0.189 4.393) 4.409 3.338 ( -0.327 -0.189 -2.016) 2.051 3.379 ( -1.391 -0.803 -0.911) 1.847 3.388 ( 1.303 0.752 -0.200) 1.518 =================== 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 3/8250 10.0 14.211 14.211 16.272 0.000 -0.000 0.000 3/8250 20.0 2.438 2.438 3.174 0.000 -0.000 0.000 3/8250 30.0 1.185 1.185 1.674 0.000 -0.000 0.000 3/8250 40.0 0.788 0.788 1.173 0.000 -0.000 0.000 3/8250 50.0 0.598 0.598 0.918 0.000 -0.000 0.000 3/8250 60.0 0.484 0.484 0.760 0.000 -0.000 0.000 3/8250 70.0 0.409 0.409 0.650 0.000 -0.000 0.000 3/8250 80.0 0.354 0.354 0.568 0.000 -0.000 0.000 3/8250 90.0 0.313 0.313 0.505 0.000 -0.000 0.000 3/8250 100.0 0.280 0.280 0.455 0.000 -0.000 0.000 3/8250 110.0 0.254 0.254 0.414 0.000 -0.000 0.000 3/8250 120.0 0.232 0.232 0.380 0.000 -0.000 0.000 3/8250 130.0 0.214 0.214 0.351 0.000 -0.000 0.000 3/8250 140.0 0.198 0.198 0.326 0.000 -0.000 0.000 3/8250 150.0 0.185 0.185 0.304 0.000 -0.000 0.000 3/8250 160.0 0.173 0.173 0.285 0.000 -0.000 0.000 3/8250 170.0 0.163 0.163 0.269 0.000 -0.000 0.000 3/8250 180.0 0.154 0.154 0.254 0.000 -0.000 0.000 3/8250 190.0 0.146 0.146 0.240 0.000 -0.000 0.000 3/8250 200.0 0.138 0.138 0.229 0.000 -0.000 0.000 3/8250 210.0 0.132 0.132 0.218 0.000 -0.000 0.000 3/8250 220.0 0.126 0.126 0.208 0.000 -0.000 0.000 3/8250 230.0 0.120 0.120 0.199 0.000 -0.000 0.000 3/8250 240.0 0.115 0.115 0.191 0.000 -0.000 0.000 3/8250 250.0 0.110 0.110 0.183 0.000 -0.000 0.000 3/8250 260.0 0.106 0.106 0.176 0.000 -0.000 0.000 3/8250 270.0 0.102 0.102 0.169 0.000 -0.000 0.000 3/8250 280.0 0.099 0.099 0.163 0.000 -0.000 0.000 3/8250 290.0 0.095 0.095 0.158 0.000 -0.000 0.000 3/8250 300.0 0.092 0.092 0.153 0.000 -0.000 0.000 3/8250 310.0 0.089 0.089 0.148 0.000 -0.000 0.000 3/8250 320.0 0.086 0.086 0.143 0.000 -0.000 0.000 3/8250 330.0 0.084 0.084 0.139 0.000 -0.000 0.000 3/8250 340.0 0.081 0.081 0.135 0.000 -0.000 0.000 3/8250 350.0 0.079 0.079 0.131 0.000 -0.000 0.000 3/8250 360.0 0.077 0.077 0.127 0.000 -0.000 0.000 3/8250 370.0 0.075 0.075 0.124 0.000 -0.000 0.000 3/8250 380.0 0.073 0.073 0.121 0.000 -0.000 0.000 3/8250 390.0 0.071 0.071 0.117 0.000 -0.000 0.000 3/8250 400.0 0.069 0.069 0.114 0.000 -0.000 0.000 3/8250 410.0 0.067 0.067 0.112 0.000 -0.000 0.000 3/8250 420.0 0.066 0.066 0.109 0.000 -0.000 0.000 3/8250 430.0 0.064 0.064 0.107 0.000 -0.000 0.000 3/8250 440.0 0.063 0.063 0.104 0.000 -0.000 0.000 3/8250 450.0 0.061 0.061 0.102 0.000 -0.000 0.000 3/8250 460.0 0.060 0.060 0.100 0.000 -0.000 0.000 3/8250 470.0 0.059 0.059 0.097 0.000 -0.000 0.000 3/8250 480.0 0.057 0.057 0.095 0.000 -0.000 0.000 3/8250 490.0 0.056 0.056 0.093 0.000 -0.000 0.000 3/8250 500.0 0.055 0.055 0.092 0.000 -0.000 0.000 3/8250 510.0 0.054 0.054 0.090 0.000 -0.000 0.000 3/8250 520.0 0.053 0.053 0.088 0.000 -0.000 0.000 3/8250 530.0 0.052 0.052 0.086 0.000 -0.000 0.000 3/8250 540.0 0.051 0.051 0.085 0.000 -0.000 0.000 3/8250 550.0 0.050 0.050 0.083 0.000 -0.000 0.000 3/8250 560.0 0.049 0.049 0.082 0.000 -0.000 0.000 3/8250 570.0 0.048 0.048 0.080 0.000 -0.000 0.000 3/8250 580.0 0.048 0.048 0.079 0.000 -0.000 0.000 3/8250 590.0 0.047 0.047 0.078 0.000 -0.000 0.000 3/8250 600.0 0.046 0.046 0.076 0.000 -0.000 0.000 3/8250 610.0 0.045 0.045 0.075 0.000 -0.000 0.000 3/8250 620.0 0.044 0.044 0.074 0.000 -0.000 0.000 3/8250 630.0 0.044 0.044 0.073 0.000 -0.000 0.000 3/8250 640.0 0.043 0.043 0.072 0.000 -0.000 0.000 3/8250 650.0 0.042 0.042 0.070 0.000 -0.000 0.000 3/8250 660.0 0.042 0.042 0.069 0.000 -0.000 0.000 3/8250 670.0 0.041 0.041 0.068 0.000 -0.000 0.000 3/8250 680.0 0.041 0.041 0.067 0.000 -0.000 0.000 3/8250 690.0 0.040 0.040 0.066 0.000 -0.000 0.000 3/8250 700.0 0.039 0.039 0.065 0.000 -0.000 0.000 3/8250 710.0 0.039 0.039 0.065 0.000 -0.000 0.000 3/8250 720.0 0.038 0.038 0.064 0.000 -0.000 0.000 3/8250 730.0 0.038 0.038 0.063 0.000 -0.000 0.000 3/8250 740.0 0.037 0.037 0.062 0.000 -0.000 0.000 3/8250 750.0 0.037 0.037 0.061 0.000 -0.000 0.000 3/8250 760.0 0.036 0.036 0.060 0.000 -0.000 0.000 3/8250 770.0 0.036 0.036 0.060 0.000 -0.000 0.000 3/8250 780.0 0.035 0.035 0.059 0.000 -0.000 0.000 3/8250 790.0 0.035 0.035 0.058 0.000 -0.000 0.000 3/8250 800.0 0.034 0.034 0.057 0.000 -0.000 0.000 3/8250 810.0 0.034 0.034 0.057 0.000 -0.000 0.000 3/8250 820.0 0.034 0.034 0.056 0.000 -0.000 0.000 3/8250 830.0 0.033 0.033 0.055 0.000 -0.000 0.000 3/8250 840.0 0.033 0.033 0.055 0.000 -0.000 0.000 3/8250 850.0 0.032 0.032 0.054 0.000 -0.000 0.000 3/8250 860.0 0.032 0.032 0.053 0.000 -0.000 0.000 3/8250 870.0 0.032 0.032 0.053 0.000 -0.000 0.000 3/8250 880.0 0.031 0.031 0.052 0.000 -0.000 0.000 3/8250 890.0 0.031 0.031 0.052 0.000 -0.000 0.000 3/8250 900.0 0.031 0.031 0.051 0.000 -0.000 0.000 3/8250 910.0 0.030 0.030 0.050 0.000 -0.000 0.000 3/8250 920.0 0.030 0.030 0.050 0.000 -0.000 0.000 3/8250 930.0 0.030 0.030 0.049 0.000 -0.000 0.000 3/8250 940.0 0.029 0.029 0.049 0.000 -0.000 0.000 3/8250 950.0 0.029 0.029 0.048 0.000 -0.000 0.000 3/8250 960.0 0.029 0.029 0.048 0.000 -0.000 0.000 3/8250 970.0 0.028 0.028 0.047 0.000 -0.000 0.000 3/8250 980.0 0.028 0.028 0.047 0.000 -0.000 0.000 3/8250 990.0 0.028 0.028 0.046 0.000 -0.000 0.000 3/8250 1000.0 0.028 0.028 0.046 0.000 -0.000 0.000 3/8250 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:25:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|