----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:26:48]------------------------- Compiled with OpenMP support (max 48 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 6.787911211518510 3.919002365205482 5.711789283333328 b -6.787911211518495 3.919002365205482 5.711789283333328 c 0.000000000000007 -7.838004730410976 5.711789283333328 Atomic positions (fractional): *1 Br 0.93737649475223 0.29566999929412 0.07274683074451 79.904 2 Br 0.07274683074451 0.93737649475223 0.29566999929412 79.904 3 Br 0.29566999929412 0.07274683074451 0.93737649475223 79.904 4 Br 0.56262350524777 0.42725316925549 0.20433000070588 79.904 5 Br 0.20433000070588 0.56262350524777 0.42725316925549 79.904 6 Br 0.42725316925549 0.20433000070588 0.56262350524777 79.904 7 Br 0.06262350524777 0.70433000070588 0.92725316925549 79.904 8 Br 0.92725316925549 0.06262350524777 0.70433000070588 79.904 9 Br 0.70433000070588 0.92725316925549 0.06262350524777 79.904 10 Br 0.43737649475223 0.57274683074451 0.79566999929412 79.904 11 Br 0.57274683074451 0.79566999929412 0.43737649475223 79.904 12 Br 0.79566999929412 0.43737649475223 0.57274683074451 79.904 *13 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 14 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 *15 Cs 0.25000000000000 0.87293713231534 0.62706286768467 132.905 16 Cs 0.62706286768467 0.25000000000000 0.87293713231533 132.905 17 Cs 0.87293713231533 0.62706286768467 0.25000000000000 132.905 18 Cs 0.75000000000000 0.12706286768467 0.37293713231533 132.905 19 Cs 0.37293713231533 0.75000000000000 0.12706286768467 132.905 20 Cs 0.12706286768467 0.37293713231533 0.75000000000000 132.905 *21 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 22 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.575822423037005 0.000000000000000 0.000000000000000 b -6.787911211518503 11.757007095616459 0.000000000000000 c 0.000000000000000 0.000000000000000 17.135367850000002 Atomic positions (fractional): *1 Br 0.83544538648861 0.02918427751911 0.10193110826362 79.904 > 1 2 Br 0.97081572248089 0.80626110896950 0.10193110826362 79.904 > 2 3 Br 0.19373889103050 0.16455461351139 0.10193110826362 79.904 > 3 4 Br 0.49788794684472 0.86040555769717 0.06473555840304 79.904 > 4 5 Br 0.13959444230283 0.63748238914756 0.06473555840304 79.904 > 5 6 Br 0.36251761085244 0.50211205315527 0.06473555840304 79.904 > 6 7 Br 0.83122128017806 0.30414905581423 0.23140222506971 79.904 > 7 8 Br 0.69585094418577 0.52707222436383 0.23140222506971 79.904 > 8 9 Br 0.47292777563617 0.16877871982194 0.23140222506971 79.904 > 9 10 Br 0.16877871982194 0.47292777563617 0.26859777493029 79.904 > 10 11 Br 0.30414905581423 0.83122128017806 0.26859777493029 79.904 > 11 12 Br 0.52707222436383 0.69585094418577 0.26859777493029 79.904 > 12 13 Br 0.50211205315527 0.36251761085244 0.43526444159696 79.904 > 1 14 Br 0.63748238914756 0.13959444230283 0.43526444159696 79.904 > 2 15 Br 0.86040555769717 0.49788794684472 0.43526444159696 79.904 > 3 16 Br 0.16455461351139 0.19373889103050 0.39806889173638 79.904 > 4 17 Br 0.80626110896950 0.97081572248089 0.39806889173638 79.904 > 5 18 Br 0.02918427751911 0.83544538648861 0.39806889173638 79.904 > 6 19 Br 0.49788794684472 0.63748238914756 0.56473555840304 79.904 > 7 20 Br 0.36251761085244 0.86040555769717 0.56473555840304 79.904 > 8 21 Br 0.13959444230283 0.50211205315527 0.56473555840304 79.904 > 9 22 Br 0.83544538648861 0.80626110896950 0.60193110826362 79.904 > 10 23 Br 0.97081572248089 0.16455461351139 0.60193110826362 79.904 > 11 24 Br 0.19373889103050 0.02918427751911 0.60193110826362 79.904 > 12 25 Br 0.16877871982194 0.69585094418577 0.76859777493029 79.904 > 1 26 Br 0.30414905581423 0.47292777563617 0.76859777493029 79.904 > 2 27 Br 0.52707222436383 0.83122128017806 0.76859777493029 79.904 > 3 28 Br 0.83122128017806 0.52707222436383 0.73140222506971 79.904 > 4 29 Br 0.47292777563617 0.30414905581423 0.73140222506971 79.904 > 5 30 Br 0.69585094418577 0.16877871982194 0.73140222506971 79.904 > 6 31 Br 0.16455461351139 0.97081572248089 0.89806889173638 79.904 > 7 32 Br 0.02918427751911 0.19373889103050 0.89806889173638 79.904 > 8 33 Br 0.80626110896950 0.83544538648861 0.89806889173638 79.904 > 9 34 Br 0.50211205315527 0.13959444230283 0.93526444159695 79.904 > 10 35 Br 0.63748238914756 0.49788794684472 0.93526444159695 79.904 > 11 36 Br 0.86040555769717 0.36251761085244 0.93526444159695 79.904 > 12 *37 Cs 0.33333333333333 0.66666666666667 0.91666666666667 132.905 > 13 38 Cs 0.33333333333333 0.66666666666667 0.41666666666667 132.905 > 14 *39 Cs 0.00000000000000 0.62293713231533 0.25000000000000 132.905 > 15 40 Cs 0.37706286768467 0.37706286768467 0.25000000000000 132.905 > 16 41 Cs 0.62293713231533 0.00000000000000 0.25000000000000 132.905 > 17 42 Cs 0.66666666666667 0.71039620101800 0.08333333333333 132.905 > 18 43 Cs 0.28960379898200 0.95627046564867 0.08333333333333 132.905 > 19 44 Cs 0.04372953435133 0.33333333333333 0.08333333333333 132.905 > 20 45 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 13 46 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 14 47 Cs 0.66666666666667 0.95627046564867 0.58333333333333 132.905 > 15 48 Cs 0.04372953435133 0.71039620101800 0.58333333333333 132.905 > 16 49 Cs 0.28960379898200 0.33333333333333 0.58333333333333 132.905 > 17 50 Cs 0.33333333333333 0.04372953435133 0.41666666666667 132.905 > 18 51 Cs 0.95627046564867 0.28960379898200 0.41666666666667 132.905 > 19 52 Cs 0.71039620101800 0.66666666666667 0.41666666666667 132.905 > 20 53 Cs 0.66666666666667 0.33333333333333 0.58333333333333 132.905 > 13 54 Cs 0.66666666666667 0.33333333333333 0.08333333333333 132.905 > 14 55 Cs 0.33333333333333 0.28960379898200 0.91666666666667 132.905 > 15 56 Cs 0.71039620101800 0.04372953435133 0.91666666666667 132.905 > 16 57 Cs 0.95627046564867 0.66666666666667 0.91666666666667 132.905 > 17 58 Cs 0.00000000000000 0.37706286768467 0.75000000000000 132.905 > 18 59 Cs 0.62293713231533 0.62293713231533 0.75000000000000 132.905 > 19 60 Cs 0.37706286768467 0.00000000000000 0.75000000000000 132.905 > 20 *61 Pb 0.33333333333333 0.66666666666667 0.16666666666667 207.200 > 21 62 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 22 63 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 21 64 Pb 0.66666666666667 0.33333333333333 0.33333333333333 207.200 > 22 65 Pb 0.66666666666667 0.33333333333333 0.83333333333333 207.200 > 21 66 Pb 0.33333333333333 0.66666666666667 0.66666666666667 207.200 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.575822423037005 0.000000000000000 0.000000000000000 b -6.787911211518503 11.757007095616459 0.000000000000000 c 0.000000000000000 0.000000000000000 17.135367850000002 Atomic positions (fractional): *1 Br 0.83544538648861 0.02918427751911 0.10193110826362 79.904 > 1 2 Br 0.97081572248089 0.80626110896950 0.10193110826362 79.904 > 2 3 Br 0.19373889103050 0.16455461351139 0.10193110826362 79.904 > 3 4 Br 0.49788794684472 0.86040555769717 0.06473555840304 79.904 > 4 5 Br 0.13959444230283 0.63748238914756 0.06473555840304 79.904 > 5 6 Br 0.36251761085244 0.50211205315527 0.06473555840304 79.904 > 6 7 Br 0.83122128017806 0.30414905581423 0.23140222506971 79.904 > 7 8 Br 0.69585094418577 0.52707222436383 0.23140222506971 79.904 > 8 9 Br 0.47292777563617 0.16877871982194 0.23140222506971 79.904 > 9 10 Br 0.16877871982194 0.47292777563617 0.26859777493029 79.904 > 10 11 Br 0.30414905581423 0.83122128017806 0.26859777493029 79.904 > 11 12 Br 0.52707222436383 0.69585094418577 0.26859777493029 79.904 > 12 13 Br 0.50211205315527 0.36251761085244 0.43526444159696 79.904 > 1 14 Br 0.63748238914756 0.13959444230283 0.43526444159696 79.904 > 2 15 Br 0.86040555769717 0.49788794684472 0.43526444159696 79.904 > 3 16 Br 0.16455461351139 0.19373889103050 0.39806889173638 79.904 > 4 17 Br 0.80626110896950 0.97081572248089 0.39806889173638 79.904 > 5 18 Br 0.02918427751911 0.83544538648861 0.39806889173638 79.904 > 6 19 Br 0.49788794684472 0.63748238914756 0.56473555840304 79.904 > 7 20 Br 0.36251761085244 0.86040555769717 0.56473555840304 79.904 > 8 21 Br 0.13959444230283 0.50211205315527 0.56473555840304 79.904 > 9 22 Br 0.83544538648861 0.80626110896950 0.60193110826362 79.904 > 10 23 Br 0.97081572248089 0.16455461351139 0.60193110826362 79.904 > 11 24 Br 0.19373889103050 0.02918427751911 0.60193110826362 79.904 > 12 25 Br 0.16877871982194 0.69585094418577 0.76859777493029 79.904 > 1 26 Br 0.30414905581423 0.47292777563617 0.76859777493029 79.904 > 2 27 Br 0.52707222436383 0.83122128017806 0.76859777493029 79.904 > 3 28 Br 0.83122128017806 0.52707222436383 0.73140222506971 79.904 > 4 29 Br 0.47292777563617 0.30414905581423 0.73140222506971 79.904 > 5 30 Br 0.69585094418577 0.16877871982194 0.73140222506971 79.904 > 6 31 Br 0.16455461351139 0.97081572248089 0.89806889173638 79.904 > 7 32 Br 0.02918427751911 0.19373889103050 0.89806889173638 79.904 > 8 33 Br 0.80626110896950 0.83544538648861 0.89806889173638 79.904 > 9 34 Br 0.50211205315527 0.13959444230283 0.93526444159695 79.904 > 10 35 Br 0.63748238914756 0.49788794684472 0.93526444159695 79.904 > 11 36 Br 0.86040555769717 0.36251761085244 0.93526444159695 79.904 > 12 *37 Cs 0.33333333333333 0.66666666666667 0.91666666666667 132.905 > 13 38 Cs 0.33333333333333 0.66666666666667 0.41666666666667 132.905 > 14 *39 Cs 0.00000000000000 0.62293713231533 0.25000000000000 132.905 > 15 40 Cs 0.37706286768467 0.37706286768467 0.25000000000000 132.905 > 16 41 Cs 0.62293713231533 0.00000000000000 0.25000000000000 132.905 > 17 42 Cs 0.66666666666667 0.71039620101800 0.08333333333333 132.905 > 18 43 Cs 0.28960379898200 0.95627046564867 0.08333333333333 132.905 > 19 44 Cs 0.04372953435133 0.33333333333333 0.08333333333333 132.905 > 20 45 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 13 46 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 14 47 Cs 0.66666666666667 0.95627046564867 0.58333333333333 132.905 > 15 48 Cs 0.04372953435133 0.71039620101800 0.58333333333333 132.905 > 16 49 Cs 0.28960379898200 0.33333333333333 0.58333333333333 132.905 > 17 50 Cs 0.33333333333333 0.04372953435133 0.41666666666667 132.905 > 18 51 Cs 0.95627046564867 0.28960379898200 0.41666666666667 132.905 > 19 52 Cs 0.71039620101800 0.66666666666667 0.41666666666667 132.905 > 20 53 Cs 0.66666666666667 0.33333333333333 0.58333333333333 132.905 > 13 54 Cs 0.66666666666667 0.33333333333333 0.08333333333333 132.905 > 14 55 Cs 0.33333333333333 0.28960379898200 0.91666666666667 132.905 > 15 56 Cs 0.71039620101800 0.04372953435133 0.91666666666667 132.905 > 16 57 Cs 0.95627046564867 0.66666666666667 0.91666666666667 132.905 > 17 58 Cs 0.00000000000000 0.37706286768467 0.75000000000000 132.905 > 18 59 Cs 0.62293713231533 0.62293713231533 0.75000000000000 132.905 > 19 60 Cs 0.37706286768467 0.00000000000000 0.75000000000000 132.905 > 20 *61 Pb 0.33333333333333 0.66666666666667 0.16666666666667 207.200 > 21 62 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 22 63 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 21 64 Pb 0.66666666666667 0.33333333333333 0.33333333333333 207.200 > 22 65 Pb 0.66666666666667 0.33333333333333 0.83333333333333 207.200 > 21 66 Pb 0.33333333333333 0.66666666666667 0.66666666666667 207.200 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2095340 -0.0000000 0.0000000 0.0000000 3.2095340 0.0000000 0.0000000 0.0000000 3.2515496 -------------------------- Born effective charges -------------------------- 1 Br -1.6829132 0.1091406 0.5260167 0.0313211 -0.9770312 -0.0352643 0.5059559 -0.0452847 -1.4155258 2 Br -1.0926800 0.3094502 -0.2324686 0.2316307 -1.5672644 0.4731760 -0.2137603 0.4608130 -1.4155258 3 Br -1.2143234 -0.3018616 -0.2935481 -0.3796810 -1.4456210 -0.4379117 -0.2921956 -0.4155283 -1.4155258 4 Br -1.0926800 -0.3094502 0.2324686 -0.2316307 -1.5672644 0.4731760 0.2137603 0.4608130 -1.4155258 5 Br -1.6829132 -0.1091406 -0.5260167 -0.0313211 -0.9770312 -0.0352643 -0.5059559 -0.0452847 -1.4155258 6 Br -1.2143234 0.3018616 0.2935481 0.3796810 -1.4456210 -0.4379117 0.2921956 -0.4155283 -1.4155258 7 Br -1.6829132 0.1091406 0.5260167 0.0313211 -0.9770312 -0.0352643 0.5059559 -0.0452847 -1.4155258 8 Br -1.0926800 0.3094502 -0.2324686 0.2316307 -1.5672644 0.4731760 -0.2137603 0.4608130 -1.4155258 9 Br -1.2143234 -0.3018616 -0.2935481 -0.3796810 -1.4456210 -0.4379117 -0.2921956 -0.4155283 -1.4155258 10 Br -1.0926800 -0.3094502 0.2324686 -0.2316307 -1.5672644 0.4731760 0.2137603 0.4608130 -1.4155258 11 Br -1.2143234 0.3018616 0.2935481 0.3796810 -1.4456210 -0.4379117 0.2921956 -0.4155283 -1.4155258 12 Br -1.6829132 -0.1091406 -0.5260167 -0.0313211 -0.9770312 -0.0352643 -0.5059559 -0.0452847 -1.4155258 13 Cs 0.9441922 -0.0000000 0.0000000 -0.0000000 0.9441922 0.0000000 0.0000000 0.0000000 1.8075533 14 Cs 0.9441922 -0.0000000 0.0000000 -0.0000000 0.9441922 0.0000000 0.0000000 0.0000000 1.8075533 15 Cs 1.4226381 0.0961621 -0.2016704 0.0961621 1.3115997 -0.1164345 -0.1705803 -0.0984846 1.2089227 16 Cs 1.4226381 -0.0961621 0.2016704 -0.0961621 1.3115997 -0.1164345 0.1705803 -0.0984846 1.2089227 17 Cs 1.2560805 0.0000000 0.0000000 -0.0000000 1.4781573 0.2328689 0.0000000 0.1969692 1.2089227 18 Cs 1.4226381 0.0961621 -0.2016704 0.0961621 1.3115997 -0.1164345 -0.1705803 -0.0984846 1.2089227 19 Cs 1.4226381 -0.0961621 0.2016704 -0.0961621 1.3115997 -0.1164345 0.1705803 -0.0984846 1.2089227 20 Cs 1.2560805 0.0000000 0.0000000 -0.0000000 1.4781573 0.2328689 0.0000000 0.1969692 1.2089227 21 Pb 2.9342842 0.0994952 0.0000000 -0.0994952 2.9342842 0.0000000 0.0000000 0.0000000 3.0588332 22 Pb 2.9342842 -0.0994952 0.0000000 0.0994952 2.9342842 0.0000000 0.0000000 0.0000000 3.0588332 ---------------------------------------------------------------------------- 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: 312 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): 0.006 Solver_block: 100 / 240 - Time: 0.257 Solver_block: 200 / 240 - Time: 0.267 Solver_block: 240 / 240 - Time: 0.120 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.660 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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: 312 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 (yx) -0.00000000 (yx) 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 05:26:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:26:56]------------------------- Compiled with OpenMP support (max 48 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 6.787911211518510 3.919002365205482 5.711789283333328 b -6.787911211518495 3.919002365205482 5.711789283333328 c 0.000000000000007 -7.838004730410976 5.711789283333328 Atomic positions (fractional): 1 Br 0.93737649475223 0.29566999929412 0.07274683074451 79.904 2 Br 0.07274683074451 0.93737649475223 0.29566999929412 79.904 3 Br 0.29566999929412 0.07274683074451 0.93737649475223 79.904 4 Br 0.56262350524777 0.42725316925549 0.20433000070588 79.904 5 Br 0.20433000070588 0.56262350524777 0.42725316925549 79.904 6 Br 0.42725316925549 0.20433000070588 0.56262350524777 79.904 7 Br 0.06262350524777 0.70433000070588 0.92725316925549 79.904 8 Br 0.92725316925549 0.06262350524777 0.70433000070588 79.904 9 Br 0.70433000070588 0.92725316925549 0.06262350524777 79.904 10 Br 0.43737649475223 0.57274683074451 0.79566999929412 79.904 11 Br 0.57274683074451 0.79566999929412 0.43737649475223 79.904 12 Br 0.79566999929412 0.43737649475223 0.57274683074451 79.904 13 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 14 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 15 Cs 0.25000000000000 0.87293713231534 0.62706286768467 132.905 16 Cs 0.62706286768467 0.25000000000000 0.87293713231533 132.905 17 Cs 0.87293713231533 0.62706286768467 0.25000000000000 132.905 18 Cs 0.75000000000000 0.12706286768467 0.37293713231533 132.905 19 Cs 0.37293713231533 0.75000000000000 0.12706286768467 132.905 20 Cs 0.12706286768467 0.37293713231533 0.75000000000000 132.905 21 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 22 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.575822423037005 0.000000000000000 0.000000000000000 b -6.787911211518503 11.757007095616459 0.000000000000000 c 0.000000000000000 0.000000000000000 17.135367850000002 Atomic positions (fractional): 1 Br 0.83544538648861 0.02918427751911 0.10193110826362 79.904 > 1 2 Br 0.97081572248089 0.80626110896950 0.10193110826362 79.904 > 2 3 Br 0.19373889103050 0.16455461351139 0.10193110826362 79.904 > 3 4 Br 0.49788794684472 0.86040555769717 0.06473555840304 79.904 > 4 5 Br 0.13959444230283 0.63748238914756 0.06473555840304 79.904 > 5 6 Br 0.36251761085244 0.50211205315527 0.06473555840304 79.904 > 6 7 Br 0.83122128017806 0.30414905581423 0.23140222506971 79.904 > 7 8 Br 0.69585094418577 0.52707222436383 0.23140222506971 79.904 > 8 9 Br 0.47292777563617 0.16877871982194 0.23140222506971 79.904 > 9 10 Br 0.16877871982194 0.47292777563617 0.26859777493029 79.904 > 10 11 Br 0.30414905581423 0.83122128017806 0.26859777493029 79.904 > 11 12 Br 0.52707222436383 0.69585094418577 0.26859777493029 79.904 > 12 13 Br 0.50211205315527 0.36251761085244 0.43526444159696 79.904 > 1 14 Br 0.63748238914756 0.13959444230283 0.43526444159696 79.904 > 2 15 Br 0.86040555769717 0.49788794684472 0.43526444159696 79.904 > 3 16 Br 0.16455461351139 0.19373889103050 0.39806889173638 79.904 > 4 17 Br 0.80626110896950 0.97081572248089 0.39806889173638 79.904 > 5 18 Br 0.02918427751911 0.83544538648861 0.39806889173638 79.904 > 6 19 Br 0.49788794684472 0.63748238914756 0.56473555840304 79.904 > 7 20 Br 0.36251761085244 0.86040555769717 0.56473555840304 79.904 > 8 21 Br 0.13959444230283 0.50211205315527 0.56473555840304 79.904 > 9 22 Br 0.83544538648861 0.80626110896950 0.60193110826362 79.904 > 10 23 Br 0.97081572248089 0.16455461351139 0.60193110826362 79.904 > 11 24 Br 0.19373889103050 0.02918427751911 0.60193110826362 79.904 > 12 25 Br 0.16877871982194 0.69585094418577 0.76859777493029 79.904 > 1 26 Br 0.30414905581423 0.47292777563617 0.76859777493029 79.904 > 2 27 Br 0.52707222436383 0.83122128017806 0.76859777493029 79.904 > 3 28 Br 0.83122128017806 0.52707222436383 0.73140222506971 79.904 > 4 29 Br 0.47292777563617 0.30414905581423 0.73140222506971 79.904 > 5 30 Br 0.69585094418577 0.16877871982194 0.73140222506971 79.904 > 6 31 Br 0.16455461351139 0.97081572248089 0.89806889173638 79.904 > 7 32 Br 0.02918427751911 0.19373889103050 0.89806889173638 79.904 > 8 33 Br 0.80626110896950 0.83544538648861 0.89806889173638 79.904 > 9 34 Br 0.50211205315527 0.13959444230283 0.93526444159695 79.904 > 10 35 Br 0.63748238914756 0.49788794684472 0.93526444159695 79.904 > 11 36 Br 0.86040555769717 0.36251761085244 0.93526444159695 79.904 > 12 37 Cs 0.33333333333333 0.66666666666667 0.91666666666667 132.905 > 37 38 Cs 0.33333333333333 0.66666666666667 0.41666666666667 132.905 > 38 39 Cs 0.00000000000000 0.62293713231533 0.25000000000000 132.905 > 39 40 Cs 0.37706286768467 0.37706286768467 0.25000000000000 132.905 > 40 41 Cs 0.62293713231533 0.00000000000000 0.25000000000000 132.905 > 41 42 Cs 0.66666666666667 0.71039620101800 0.08333333333333 132.905 > 42 43 Cs 0.28960379898200 0.95627046564867 0.08333333333333 132.905 > 43 44 Cs 0.04372953435133 0.33333333333333 0.08333333333333 132.905 > 44 45 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 37 46 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 38 47 Cs 0.66666666666667 0.95627046564867 0.58333333333333 132.905 > 39 48 Cs 0.04372953435133 0.71039620101800 0.58333333333333 132.905 > 40 49 Cs 0.28960379898200 0.33333333333333 0.58333333333333 132.905 > 41 50 Cs 0.33333333333333 0.04372953435133 0.41666666666667 132.905 > 42 51 Cs 0.95627046564867 0.28960379898200 0.41666666666667 132.905 > 43 52 Cs 0.71039620101800 0.66666666666667 0.41666666666667 132.905 > 44 53 Cs 0.66666666666667 0.33333333333333 0.58333333333333 132.905 > 37 54 Cs 0.66666666666667 0.33333333333333 0.08333333333333 132.905 > 38 55 Cs 0.33333333333333 0.28960379898200 0.91666666666667 132.905 > 39 56 Cs 0.71039620101800 0.04372953435133 0.91666666666667 132.905 > 40 57 Cs 0.95627046564867 0.66666666666667 0.91666666666667 132.905 > 41 58 Cs 0.00000000000000 0.37706286768467 0.75000000000000 132.905 > 42 59 Cs 0.62293713231533 0.62293713231533 0.75000000000000 132.905 > 43 60 Cs 0.37706286768467 0.00000000000000 0.75000000000000 132.905 > 44 61 Pb 0.33333333333333 0.66666666666667 0.16666666666667 207.200 > 61 62 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 62 63 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 61 64 Pb 0.66666666666667 0.33333333333333 0.33333333333333 207.200 > 62 65 Pb 0.66666666666667 0.33333333333333 0.83333333333333 207.200 > 61 66 Pb 0.33333333333333 0.66666666666667 0.66666666666667 207.200 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2095340 -0.0000000 0.0000000 0.0000000 3.2095340 0.0000000 0.0000000 0.0000000 3.2515496 -------------------------- Born effective charges -------------------------- 1 Br -1.6829132 0.1091406 0.5260167 0.0313211 -0.9770312 -0.0352643 0.5059559 -0.0452847 -1.4155258 2 Br -1.0926800 0.3094502 -0.2324686 0.2316307 -1.5672644 0.4731760 -0.2137603 0.4608130 -1.4155258 3 Br -1.2143234 -0.3018616 -0.2935481 -0.3796810 -1.4456210 -0.4379117 -0.2921956 -0.4155283 -1.4155258 4 Br -1.0926800 -0.3094502 0.2324686 -0.2316307 -1.5672644 0.4731760 0.2137603 0.4608130 -1.4155258 5 Br -1.6829132 -0.1091406 -0.5260167 -0.0313211 -0.9770312 -0.0352643 -0.5059559 -0.0452847 -1.4155258 6 Br -1.2143234 0.3018616 0.2935481 0.3796810 -1.4456210 -0.4379117 0.2921956 -0.4155283 -1.4155258 7 Br -1.6829132 0.1091406 0.5260167 0.0313211 -0.9770312 -0.0352643 0.5059559 -0.0452847 -1.4155258 8 Br -1.0926800 0.3094502 -0.2324686 0.2316307 -1.5672644 0.4731760 -0.2137603 0.4608130 -1.4155258 9 Br -1.2143234 -0.3018616 -0.2935481 -0.3796810 -1.4456210 -0.4379117 -0.2921956 -0.4155283 -1.4155258 10 Br -1.0926800 -0.3094502 0.2324686 -0.2316307 -1.5672644 0.4731760 0.2137603 0.4608130 -1.4155258 11 Br -1.2143234 0.3018616 0.2935481 0.3796810 -1.4456210 -0.4379117 0.2921956 -0.4155283 -1.4155258 12 Br -1.6829132 -0.1091406 -0.5260167 -0.0313211 -0.9770312 -0.0352643 -0.5059559 -0.0452847 -1.4155258 13 Cs 0.9441922 -0.0000000 0.0000000 -0.0000000 0.9441922 0.0000000 0.0000000 0.0000000 1.8075533 14 Cs 0.9441922 -0.0000000 0.0000000 -0.0000000 0.9441922 0.0000000 0.0000000 0.0000000 1.8075533 15 Cs 1.4226381 0.0961621 -0.2016704 0.0961621 1.3115997 -0.1164345 -0.1705803 -0.0984846 1.2089227 16 Cs 1.4226381 -0.0961621 0.2016704 -0.0961621 1.3115997 -0.1164345 0.1705803 -0.0984846 1.2089227 17 Cs 1.2560805 0.0000000 0.0000000 -0.0000000 1.4781573 0.2328689 0.0000000 0.1969692 1.2089227 18 Cs 1.4226381 0.0961621 -0.2016704 0.0961621 1.3115997 -0.1164345 -0.1705803 -0.0984846 1.2089227 19 Cs 1.4226381 -0.0961621 0.2016704 -0.0961621 1.3115997 -0.1164345 0.1705803 -0.0984846 1.2089227 20 Cs 1.2560805 0.0000000 0.0000000 -0.0000000 1.4781573 0.2328689 0.0000000 0.1969692 1.2089227 21 Pb 2.9342842 0.0994952 0.0000000 -0.0994952 2.9342842 0.0000000 0.0000000 0.0000000 3.0588332 22 Pb 2.9342842 -0.0994952 0.0000000 0.0994952 2.9342842 0.0000000 0.0000000 0.0000000 3.0588332 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) 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 05:27:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:27:04]------------------------- Compiled with OpenMP support (max 48 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 6.787911211518510 3.919002365205482 5.711789283333328 b -6.787911211518495 3.919002365205482 5.711789283333328 c 0.000000000000007 -7.838004730410976 5.711789283333328 Atomic positions (fractional): 1 Br 0.93737649475223 0.29566999929412 0.07274683074451 79.904 2 Br 0.07274683074451 0.93737649475223 0.29566999929412 79.904 3 Br 0.29566999929412 0.07274683074451 0.93737649475223 79.904 4 Br 0.56262350524777 0.42725316925549 0.20433000070588 79.904 5 Br 0.20433000070588 0.56262350524777 0.42725316925549 79.904 6 Br 0.42725316925549 0.20433000070588 0.56262350524777 79.904 7 Br 0.06262350524777 0.70433000070588 0.92725316925549 79.904 8 Br 0.92725316925549 0.06262350524777 0.70433000070588 79.904 9 Br 0.70433000070588 0.92725316925549 0.06262350524777 79.904 10 Br 0.43737649475223 0.57274683074451 0.79566999929412 79.904 11 Br 0.57274683074451 0.79566999929412 0.43737649475223 79.904 12 Br 0.79566999929412 0.43737649475223 0.57274683074451 79.904 13 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 14 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 15 Cs 0.25000000000000 0.87293713231534 0.62706286768467 132.905 16 Cs 0.62706286768467 0.25000000000000 0.87293713231533 132.905 17 Cs 0.87293713231533 0.62706286768467 0.25000000000000 132.905 18 Cs 0.75000000000000 0.12706286768467 0.37293713231533 132.905 19 Cs 0.37293713231533 0.75000000000000 0.12706286768467 132.905 20 Cs 0.12706286768467 0.37293713231533 0.75000000000000 132.905 21 Pb 0.50000000000000 0.50000000000000 0.50000000000000 207.200 22 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.575822423037005 0.000000000000000 0.000000000000000 b -6.787911211518503 11.757007095616459 0.000000000000000 c 0.000000000000000 0.000000000000000 17.135367850000002 Atomic positions (fractional): 1 Br 0.83544538648861 0.02918427751911 0.10193110826362 79.904 > 1 2 Br 0.97081572248089 0.80626110896950 0.10193110826362 79.904 > 2 3 Br 0.19373889103050 0.16455461351139 0.10193110826362 79.904 > 3 4 Br 0.49788794684472 0.86040555769717 0.06473555840304 79.904 > 4 5 Br 0.13959444230283 0.63748238914756 0.06473555840304 79.904 > 5 6 Br 0.36251761085244 0.50211205315527 0.06473555840304 79.904 > 6 7 Br 0.83122128017806 0.30414905581423 0.23140222506971 79.904 > 7 8 Br 0.69585094418577 0.52707222436383 0.23140222506971 79.904 > 8 9 Br 0.47292777563617 0.16877871982194 0.23140222506971 79.904 > 9 10 Br 0.16877871982194 0.47292777563617 0.26859777493029 79.904 > 10 11 Br 0.30414905581423 0.83122128017806 0.26859777493029 79.904 > 11 12 Br 0.52707222436383 0.69585094418577 0.26859777493029 79.904 > 12 13 Br 0.50211205315527 0.36251761085244 0.43526444159696 79.904 > 1 14 Br 0.63748238914756 0.13959444230283 0.43526444159696 79.904 > 2 15 Br 0.86040555769717 0.49788794684472 0.43526444159696 79.904 > 3 16 Br 0.16455461351139 0.19373889103050 0.39806889173638 79.904 > 4 17 Br 0.80626110896950 0.97081572248089 0.39806889173638 79.904 > 5 18 Br 0.02918427751911 0.83544538648861 0.39806889173638 79.904 > 6 19 Br 0.49788794684472 0.63748238914756 0.56473555840304 79.904 > 7 20 Br 0.36251761085244 0.86040555769717 0.56473555840304 79.904 > 8 21 Br 0.13959444230283 0.50211205315527 0.56473555840304 79.904 > 9 22 Br 0.83544538648861 0.80626110896950 0.60193110826362 79.904 > 10 23 Br 0.97081572248089 0.16455461351139 0.60193110826362 79.904 > 11 24 Br 0.19373889103050 0.02918427751911 0.60193110826362 79.904 > 12 25 Br 0.16877871982194 0.69585094418577 0.76859777493029 79.904 > 1 26 Br 0.30414905581423 0.47292777563617 0.76859777493029 79.904 > 2 27 Br 0.52707222436383 0.83122128017806 0.76859777493029 79.904 > 3 28 Br 0.83122128017806 0.52707222436383 0.73140222506971 79.904 > 4 29 Br 0.47292777563617 0.30414905581423 0.73140222506971 79.904 > 5 30 Br 0.69585094418577 0.16877871982194 0.73140222506971 79.904 > 6 31 Br 0.16455461351139 0.97081572248089 0.89806889173638 79.904 > 7 32 Br 0.02918427751911 0.19373889103050 0.89806889173638 79.904 > 8 33 Br 0.80626110896950 0.83544538648861 0.89806889173638 79.904 > 9 34 Br 0.50211205315527 0.13959444230283 0.93526444159695 79.904 > 10 35 Br 0.63748238914756 0.49788794684472 0.93526444159695 79.904 > 11 36 Br 0.86040555769717 0.36251761085244 0.93526444159695 79.904 > 12 37 Cs 0.33333333333333 0.66666666666667 0.91666666666667 132.905 > 37 38 Cs 0.33333333333333 0.66666666666667 0.41666666666667 132.905 > 38 39 Cs 0.00000000000000 0.62293713231533 0.25000000000000 132.905 > 39 40 Cs 0.37706286768467 0.37706286768467 0.25000000000000 132.905 > 40 41 Cs 0.62293713231533 0.00000000000000 0.25000000000000 132.905 > 41 42 Cs 0.66666666666667 0.71039620101800 0.08333333333333 132.905 > 42 43 Cs 0.28960379898200 0.95627046564867 0.08333333333333 132.905 > 43 44 Cs 0.04372953435133 0.33333333333333 0.08333333333333 132.905 > 44 45 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 37 46 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 38 47 Cs 0.66666666666667 0.95627046564867 0.58333333333333 132.905 > 39 48 Cs 0.04372953435133 0.71039620101800 0.58333333333333 132.905 > 40 49 Cs 0.28960379898200 0.33333333333333 0.58333333333333 132.905 > 41 50 Cs 0.33333333333333 0.04372953435133 0.41666666666667 132.905 > 42 51 Cs 0.95627046564867 0.28960379898200 0.41666666666667 132.905 > 43 52 Cs 0.71039620101800 0.66666666666667 0.41666666666667 132.905 > 44 53 Cs 0.66666666666667 0.33333333333333 0.58333333333333 132.905 > 37 54 Cs 0.66666666666667 0.33333333333333 0.08333333333333 132.905 > 38 55 Cs 0.33333333333333 0.28960379898200 0.91666666666667 132.905 > 39 56 Cs 0.71039620101800 0.04372953435133 0.91666666666667 132.905 > 40 57 Cs 0.95627046564867 0.66666666666667 0.91666666666667 132.905 > 41 58 Cs 0.00000000000000 0.37706286768467 0.75000000000000 132.905 > 42 59 Cs 0.62293713231533 0.62293713231533 0.75000000000000 132.905 > 43 60 Cs 0.37706286768467 0.00000000000000 0.75000000000000 132.905 > 44 61 Pb 0.33333333333333 0.66666666666667 0.16666666666667 207.200 > 61 62 Pb 0.00000000000000 0.00000000000000 0.00000000000000 207.200 > 62 63 Pb 0.00000000000000 0.00000000000000 0.50000000000000 207.200 > 61 64 Pb 0.66666666666667 0.33333333333333 0.33333333333333 207.200 > 62 65 Pb 0.66666666666667 0.33333333333333 0.83333333333333 207.200 > 61 66 Pb 0.33333333333333 0.66666666666667 0.66666666666667 207.200 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2095340 -0.0000000 0.0000000 0.0000000 3.2095340 0.0000000 0.0000000 0.0000000 3.2515496 -------------------------- Born effective charges -------------------------- 1 Br -1.6829132 0.1091406 0.5260167 0.0313211 -0.9770312 -0.0352643 0.5059559 -0.0452847 -1.4155258 2 Br -1.0926800 0.3094502 -0.2324686 0.2316307 -1.5672644 0.4731760 -0.2137603 0.4608130 -1.4155258 3 Br -1.2143234 -0.3018616 -0.2935481 -0.3796810 -1.4456210 -0.4379117 -0.2921956 -0.4155283 -1.4155258 4 Br -1.0926800 -0.3094502 0.2324686 -0.2316307 -1.5672644 0.4731760 0.2137603 0.4608130 -1.4155258 5 Br -1.6829132 -0.1091406 -0.5260167 -0.0313211 -0.9770312 -0.0352643 -0.5059559 -0.0452847 -1.4155258 6 Br -1.2143234 0.3018616 0.2935481 0.3796810 -1.4456210 -0.4379117 0.2921956 -0.4155283 -1.4155258 7 Br -1.6829132 0.1091406 0.5260167 0.0313211 -0.9770312 -0.0352643 0.5059559 -0.0452847 -1.4155258 8 Br -1.0926800 0.3094502 -0.2324686 0.2316307 -1.5672644 0.4731760 -0.2137603 0.4608130 -1.4155258 9 Br -1.2143234 -0.3018616 -0.2935481 -0.3796810 -1.4456210 -0.4379117 -0.2921956 -0.4155283 -1.4155258 10 Br -1.0926800 -0.3094502 0.2324686 -0.2316307 -1.5672644 0.4731760 0.2137603 0.4608130 -1.4155258 11 Br -1.2143234 0.3018616 0.2935481 0.3796810 -1.4456210 -0.4379117 0.2921956 -0.4155283 -1.4155258 12 Br -1.6829132 -0.1091406 -0.5260167 -0.0313211 -0.9770312 -0.0352643 -0.5059559 -0.0452847 -1.4155258 13 Cs 0.9441922 -0.0000000 0.0000000 -0.0000000 0.9441922 0.0000000 0.0000000 0.0000000 1.8075533 14 Cs 0.9441922 -0.0000000 0.0000000 -0.0000000 0.9441922 0.0000000 0.0000000 0.0000000 1.8075533 15 Cs 1.4226381 0.0961621 -0.2016704 0.0961621 1.3115997 -0.1164345 -0.1705803 -0.0984846 1.2089227 16 Cs 1.4226381 -0.0961621 0.2016704 -0.0961621 1.3115997 -0.1164345 0.1705803 -0.0984846 1.2089227 17 Cs 1.2560805 0.0000000 0.0000000 -0.0000000 1.4781573 0.2328689 0.0000000 0.1969692 1.2089227 18 Cs 1.4226381 0.0961621 -0.2016704 0.0961621 1.3115997 -0.1164345 -0.1705803 -0.0984846 1.2089227 19 Cs 1.4226381 -0.0961621 0.2016704 -0.0961621 1.3115997 -0.1164345 0.1705803 -0.0984846 1.2089227 20 Cs 1.2560805 0.0000000 0.0000000 -0.0000000 1.4781573 0.2328689 0.0000000 0.1969692 1.2089227 21 Pb 2.9342842 0.0994952 0.0000000 -0.0994952 2.9342842 0.0000000 0.0000000 0.0000000 3.0588332 22 Pb 2.9342842 -0.0994952 0.0000000 0.0994952 2.9342842 0.0000000 0.0000000 0.0000000 3.0588332 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) --------------------------- 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: 0.43, Number of G-points: 299, 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: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 1.94e-05 1.94e-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 0.612 ( 0.000 0.000 0.000) 0.000 0.612 ( 0.000 0.000 0.000) 0.000 1.010 ( 0.000 0.000 0.000) 0.000 1.010 ( 0.000 0.000 0.000) 0.000 1.040 ( 0.000 0.000 0.000) 0.000 1.079 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.136 ( 0.000 0.000 0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.199 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.279 ( 0.000 0.000 0.000) 0.000 1.279 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.946 ( 0.000 0.000 0.000) 0.000 1.946 ( 0.000 0.000 0.000) 0.000 2.010 ( 0.000 0.000 0.000) 0.000 2.010 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.515 ( 0.000 0.000 0.000) 0.000 2.538 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 3.047 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 3.673 ( 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: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 1.94e-05 1.94e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.220 ( 8.092 4.672 4.662) 10.443 0.240 ( 6.700 3.868 8.811) 11.726 0.457 ( 12.762 7.368 15.485) 21.377 0.614 ( 0.608 0.351 -0.876) 1.123 0.651 ( 1.363 0.787 3.737) 4.055 0.922 ( -4.711 -2.720 -1.143) 5.558 1.004 ( -1.514 -0.874 0.129) 1.753 1.012 ( -3.321 -1.918 -0.863) 3.931 1.073 ( 0.884 0.510 -1.098) 1.499 1.103 ( -0.786 -0.454 -1.847) 2.058 1.116 ( -0.364 -0.210 -2.025) 2.068 1.148 ( -0.972 -0.561 -2.476) 2.719 1.149 ( 0.121 0.070 1.368) 1.375 1.209 ( 1.860 1.074 0.364) 2.178 1.241 ( 0.471 0.272 -1.102) 1.229 1.251 ( -2.167 -1.251 -0.755) 2.614 1.257 ( -1.095 -0.632 2.769) 3.045 1.301 ( 1.303 0.752 1.933) 2.450 1.319 ( -2.265 -1.308 1.378) 2.956 1.363 ( -0.818 -0.472 0.687) 1.167 1.377 ( 1.653 0.954 2.076) 2.820 1.439 ( 2.871 1.657 -0.192) 3.320 1.448 ( 2.504 1.446 0.738) 2.984 1.502 ( -0.702 -0.405 2.129) 2.278 1.519 ( -1.463 -0.845 -3.084) 3.516 1.538 ( 1.669 0.963 -0.547) 2.003 1.590 ( -1.284 -0.741 -2.383) 2.807 1.619 ( 0.097 0.056 -0.827) 0.834 1.622 ( -1.653 -0.955 -3.650) 4.120 1.664 ( -0.440 -0.254 -0.563) 0.758 1.670 ( 0.031 0.018 1.257) 1.257 1.753 ( -1.510 -0.872 1.491) 2.294 1.763 ( -1.337 -0.772 -0.043) 1.545 1.813 ( 1.390 0.803 1.215) 2.013 1.839 ( -0.854 -0.493 0.311) 1.034 1.858 ( 0.397 0.229 0.071) 0.464 1.868 ( 1.895 1.094 -0.453) 2.234 1.936 ( -0.232 -0.134 -1.129) 1.160 1.976 ( -1.658 -0.957 -2.539) 3.180 1.982 ( -0.001 -0.000 -3.831) 3.831 2.016 ( -2.036 -1.176 0.135) 2.355 2.061 ( 3.544 2.046 -9.262) 10.126 2.176 ( 0.214 0.124 4.205) 4.213 2.184 ( 1.955 1.128 0.440) 2.299 2.220 ( 1.266 0.731 -0.425) 1.523 2.234 ( 1.557 0.899 1.142) 2.130 2.370 ( -0.221 -0.128 -1.280) 1.305 2.377 ( -0.305 -0.176 -0.590) 0.687 2.393 ( -0.332 -0.192 -0.935) 1.011 2.402 ( 0.041 0.024 -0.513) 0.515 2.498 ( 1.014 0.586 -2.176) 2.471 2.508 ( -2.126 -1.228 2.392) 3.428 2.650 ( -5.382 -3.107 9.974) 11.752 2.726 ( 0.260 0.150 -3.781) 3.793 2.808 ( 2.308 1.333 0.618) 2.736 2.935 ( 1.401 0.809 -0.996) 1.900 3.063 ( 0.094 0.054 1.559) 1.563 3.068 ( -3.238 -1.870 2.569) 4.537 3.077 ( 0.564 0.326 -1.643) 1.767 3.127 ( -0.375 -0.216 0.824) 0.930 3.162 ( 0.045 0.026 -0.195) 0.202 3.233 ( -0.358 -0.207 -0.098) 0.425 3.372 ( 5.089 2.938 6.683) 8.899 3.628 ( 0.466 0.269 0.585) 0.795 3.668 ( -0.244 -0.141 -0.517) 0.588 3.799 ( -2.101 -1.213 -0.847) 2.570 ======================= Grid point 2 (3/19) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 1.94e-05 1.94e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 6.509 3.758 3.746) 8.398 0.456 ( 4.469 2.580 7.201) 8.860 0.589 ( -1.512 -0.873 -1.820) 2.522 0.657 ( -2.785 -1.608 -2.924) 4.346 0.836 ( 8.539 4.930 7.771) 12.554 0.884 ( 0.313 0.181 6.823) 6.833 0.961 ( 0.815 0.470 -1.542) 1.807 0.979 ( -4.540 -2.621 2.815) 5.951 1.023 ( -1.098 -0.634 -7.727) 7.830 1.027 ( -2.511 -1.450 -1.321) 3.186 1.113 ( 1.789 1.033 0.573) 2.144 1.139 ( 0.405 0.234 -0.504) 0.688 1.163 ( -0.978 -0.565 1.659) 2.007 1.175 ( -1.074 -0.620 -3.320) 3.544 1.208 ( 0.718 0.414 -0.388) 0.915 1.242 ( 1.101 0.636 0.682) 1.442 1.254 ( -2.037 -1.176 1.277) 2.677 1.339 ( -0.621 -0.358 -2.078) 2.198 1.348 ( -1.304 -0.753 3.749) 4.040 1.375 ( 1.043 0.602 0.390) 1.266 1.398 ( -2.140 -1.235 -1.286) 2.786 1.432 ( -2.064 -1.192 -4.414) 5.016 1.449 ( 1.358 0.784 2.767) 3.181 1.494 ( -0.530 -0.306 0.797) 1.005 1.518 ( 1.616 0.933 -0.279) 1.887 1.537 ( 1.296 0.748 -1.545) 2.150 1.576 ( 2.185 1.261 0.124) 2.526 1.590 ( 1.499 0.866 -2.668) 3.180 1.603 ( -2.619 -1.512 1.525) 3.386 1.645 ( -1.477 -0.853 -0.872) 1.915 1.686 ( 1.007 0.581 0.068) 1.164 1.727 ( -2.275 -1.313 0.289) 2.643 1.752 ( 1.639 0.946 0.530) 1.965 1.813 ( -2.386 -1.378 -1.034) 2.943 1.859 ( 0.760 0.439 0.931) 1.280 1.863 ( 1.232 0.712 2.416) 2.804 1.893 ( 0.109 0.063 -0.880) 0.889 1.911 ( -0.690 -0.398 -2.025) 2.176 1.944 ( 1.004 0.579 -2.610) 2.856 1.950 ( -0.513 -0.296 0.917) 1.092 1.987 ( -1.361 -0.786 1.702) 2.317 2.015 ( 0.636 0.367 -5.084) 5.136 2.224 ( 1.144 0.660 0.654) 1.473 2.235 ( 1.023 0.591 0.633) 1.340 2.238 ( 0.043 0.025 2.958) 2.958 2.267 ( 0.605 0.349 -0.404) 0.807 2.352 ( 0.020 0.011 -0.587) 0.587 2.366 ( -0.341 -0.197 -0.923) 1.004 2.374 ( -0.371 -0.214 0.027) 0.430 2.387 ( -0.306 -0.176 -1.358) 1.403 2.491 ( 1.731 0.999 -3.487) 4.019 2.492 ( -2.571 -1.485 3.370) 4.491 2.661 ( -2.679 -1.547 5.821) 6.592 2.686 ( 1.229 0.710 -5.067) 5.262 2.884 ( 4.042 2.334 0.724) 4.723 2.946 ( -1.145 -0.661 0.546) 1.431 3.032 ( -2.049 -1.183 1.956) 3.070 3.047 ( -0.517 -0.299 -1.594) 1.703 3.101 ( 1.102 0.636 0.817) 1.512 3.124 ( 0.019 0.011 -1.036) 1.036 3.184 ( 0.698 0.403 1.742) 1.920 3.216 ( -0.746 -0.431 -1.000) 1.320 3.546 ( 4.674 2.698 5.365) 7.610 3.645 ( -1.230 -0.710 -1.609) 2.146 3.654 ( 1.158 0.669 1.392) 1.930 3.724 ( -3.018 -1.743 -2.846) 4.500 ======================= Grid point 6 (4/19) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 1.94e-05 1.94e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( -0.000 1.677 11.308) 11.432 0.350 ( -0.000 4.873 9.999) 11.123 0.614 ( -0.000 -0.459 6.214) 6.231 0.672 ( -0.000 10.406 15.959) 19.052 0.704 ( -0.000 3.203 1.353) 3.477 0.912 ( 0.000 -5.304 -2.672) 5.939 0.978 ( 0.000 -1.472 -0.340) 1.511 0.988 ( 0.000 -0.643 -1.211) 1.371 1.049 ( 0.000 -1.666 -5.153) 5.416 1.085 ( -0.000 -2.379 -0.527) 2.437 1.116 ( 0.000 0.742 -0.883) 1.154 1.164 ( -0.000 -0.315 1.227) 1.267 1.172 ( 0.000 -1.706 -3.186) 3.614 1.173 ( -0.000 1.304 2.287) 2.632 1.213 ( 0.000 1.597 -0.419) 1.651 1.251 ( 0.000 -0.790 -0.211) 0.817 1.296 ( -0.000 -0.377 0.176) 0.416 1.319 ( -0.000 -0.435 1.376) 1.443 1.351 ( -0.000 -1.534 1.299) 2.010 1.362 ( -0.000 -0.935 2.297) 2.479 1.392 ( 0.000 -1.129 -1.828) 2.149 1.412 ( -0.000 0.640 1.741) 1.855 1.446 ( -0.000 2.744 2.126) 3.471 1.491 ( 0.000 -0.438 -3.871) 3.896 1.528 ( 0.000 0.705 -0.739) 1.021 1.529 ( -0.000 -1.118 0.503) 1.226 1.591 ( 0.000 -1.418 -0.565) 1.526 1.592 ( 0.000 2.362 -0.952) 2.547 1.613 ( 0.000 -0.907 -3.175) 3.302 1.617 ( 0.000 1.816 -2.829) 3.362 1.710 ( -0.000 1.662 1.890) 2.517 1.743 ( -0.000 -3.071 -0.389) 3.095 1.792 ( -0.000 -2.445 0.659) 2.532 1.819 ( -0.000 1.181 0.871) 1.468 1.822 ( -0.000 -0.590 0.851) 1.035 1.853 ( -0.000 0.860 0.359) 0.932 1.895 ( 0.000 2.718 0.547) 2.772 1.907 ( 0.000 -0.953 -3.019) 3.165 1.921 ( 0.000 0.450 -3.341) 3.371 1.950 ( -0.000 -1.397 0.347) 1.439 2.009 ( 0.000 0.264 -3.764) 3.773 2.009 ( 0.000 1.435 -2.398) 2.795 2.169 ( -0.000 -0.185 1.817) 1.827 2.214 ( 0.000 2.027 -0.304) 2.050 2.228 ( -0.000 0.623 3.392) 3.449 2.260 ( -0.000 2.017 0.859) 2.193 2.353 ( 0.000 -0.564 -0.898) 1.060 2.371 ( 0.000 0.189 -1.220) 1.234 2.382 ( 0.000 -0.331 -1.020) 1.072 2.390 ( 0.000 0.065 -1.570) 1.571 2.463 ( 0.000 0.658 -3.465) 3.527 2.543 ( -0.000 -2.197 3.042) 3.752 2.669 ( 0.000 0.702 -5.703) 5.746 2.726 ( -0.000 -5.041 4.412) 6.699 2.837 ( -0.000 3.084 1.755) 3.548 2.906 ( 0.000 1.166 -0.533) 1.282 3.038 ( 0.000 -2.440 -0.912) 2.605 3.071 ( -0.000 -1.698 1.528) 2.284 3.092 ( 0.000 1.661 -0.220) 1.675 3.156 ( -0.000 1.292 1.965) 2.351 3.177 ( 0.000 2.668 -1.171) 2.914 3.287 ( -0.000 -2.751 3.215) 4.231 3.424 ( -0.000 3.077 7.565) 8.167 3.637 ( -0.000 0.420 0.937) 1.026 3.661 ( 0.000 -0.062 -0.872) 0.874 3.780 ( 0.000 -3.046 -2.090) 3.694 ======================= Grid point 7 (5/19) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 1.94e-05 1.94e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 1.728 1.877 8.335) 8.717 0.531 ( 3.955 3.409 8.623) 10.080 0.637 ( -5.923 -1.606 4.287) 7.486 0.670 ( -4.577 -1.586 -3.167) 5.787 0.862 ( 2.577 -0.505 1.447) 2.998 0.912 ( -0.552 -1.770 -5.412) 5.721 0.942 ( -0.080 4.748 0.388) 4.765 0.966 ( 0.089 1.412 2.297) 2.697 1.035 ( 1.078 -1.964 3.643) 4.277 1.058 ( -0.581 -1.294 -0.237) 1.438 1.105 ( -0.919 0.654 -0.676) 1.315 1.126 ( -0.772 -0.099 1.622) 1.799 1.168 ( -1.436 -0.234 -0.266) 1.480 1.182 ( 0.835 -0.109 1.500) 1.720 1.206 ( -0.826 -0.618 0.070) 1.034 1.256 ( 0.016 0.804 1.049) 1.322 1.283 ( -0.228 -0.349 -0.029) 0.418 1.310 ( -1.382 -2.352 -0.495) 2.772 1.339 ( 1.179 -0.526 -3.312) 3.554 1.363 ( -2.051 -2.141 -4.469) 5.363 1.381 ( 1.845 -0.018 -0.342) 1.876 1.430 ( -0.955 0.720 -1.569) 1.973 1.457 ( 1.236 0.214 1.859) 2.243 1.481 ( -0.098 -1.375 0.132) 1.385 1.501 ( -0.110 -0.024 -0.622) 0.633 1.535 ( 1.317 1.750 0.685) 2.294 1.554 ( -0.478 0.162 1.290) 1.385 1.594 ( -0.169 2.721 -0.558) 2.782 1.625 ( 1.310 -0.326 0.725) 1.533 1.642 ( 1.187 0.659 -0.206) 1.373 1.696 ( -1.552 -0.024 -1.928) 2.475 1.723 ( -1.324 -1.374 1.191) 2.249 1.786 ( -0.052 0.170 1.639) 1.649 1.801 ( -0.659 -0.530 -2.806) 2.931 1.851 ( 1.335 -0.040 0.581) 1.456 1.869 ( 0.200 -0.207 -0.566) 0.635 1.885 ( 0.232 -0.171 0.069) 0.296 1.899 ( -0.254 0.200 0.104) 0.339 1.918 ( 0.285 2.015 -0.663) 2.141 1.958 ( 0.541 0.152 -0.060) 0.565 1.974 ( -0.035 0.417 -0.807) 0.909 2.000 ( 1.015 -0.519 0.620) 1.298 2.208 ( 1.546 0.481 1.246) 2.043 2.227 ( 0.402 1.466 -1.353) 2.035 2.251 ( -0.436 -0.882 -2.402) 2.595 2.271 ( 0.324 -0.117 2.267) 2.293 2.355 ( -0.195 0.047 -0.650) 0.681 2.357 ( 0.123 0.603 1.082) 1.245 2.368 ( 0.070 0.186 -1.954) 1.964 2.375 ( 0.361 0.351 -0.139) 0.522 2.434 ( 1.066 0.724 -3.516) 3.745 2.544 ( -1.371 -2.064 2.659) 3.634 2.615 ( 0.613 0.916 -5.380) 5.492 2.729 ( -1.017 -2.407 3.440) 4.320 2.881 ( 0.645 3.158 1.007) 3.377 2.938 ( 1.869 0.353 0.103) 1.904 3.011 ( 0.390 -1.777 -1.221) 2.191 3.064 ( -1.530 -0.636 0.416) 1.708 3.106 ( 0.300 0.038 0.542) 0.621 3.155 ( -2.832 1.631 1.373) 3.545 3.220 ( 0.494 2.554 2.232) 3.428 3.256 ( -3.358 -1.669 1.142) 3.920 3.562 ( 3.645 1.714 5.068) 6.474 3.635 ( -1.288 -1.000 -1.598) 2.283 3.661 ( 0.958 0.746 0.958) 1.546 3.709 ( -1.838 -2.411 -2.638) 4.019 ======================= Grid point 8 (6/19) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 1.94e-05 1.94e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( -7.783 -1.849 -2.164) 8.288 0.525 ( -10.233 -2.234 1.720) 10.615 0.605 ( 0.203 -1.083 3.963) 4.113 0.699 ( 1.512 4.151 3.611) 5.705 0.794 ( 1.072 -1.974 -4.455) 4.990 0.852 ( -6.935 -1.751 -5.834) 9.231 0.904 ( 0.244 0.405 -3.597) 3.628 1.008 ( -1.841 1.124 1.030) 2.390 1.046 ( -0.639 -0.144 2.050) 2.152 1.070 ( 2.572 -0.913 2.774) 3.891 1.111 ( -0.433 0.918 0.039) 1.015 1.149 ( 0.961 0.504 3.908) 4.056 1.156 ( -0.940 -0.599 -0.645) 1.288 1.179 ( 1.003 0.463 -0.565) 1.241 1.227 ( -0.693 0.408 -0.593) 0.999 1.238 ( -0.137 0.097 1.839) 1.847 1.262 ( -1.679 -0.300 0.333) 1.738 1.290 ( 1.260 -0.506 -2.776) 3.090 1.317 ( 1.322 -1.151 -2.561) 3.104 1.372 ( 3.049 -0.190 -0.407) 3.082 1.380 ( -1.596 -0.802 -0.196) 1.797 1.416 ( 4.428 2.393 0.019) 5.033 1.443 ( -2.355 -0.119 -1.207) 2.649 1.503 ( 0.724 -0.580 -0.091) 0.932 1.521 ( 0.523 0.061 2.757) 2.807 1.560 ( 1.305 -0.848 1.125) 1.920 1.580 ( 0.262 1.476 0.858) 1.727 1.610 ( -0.497 -1.078 1.667) 2.046 1.617 ( -3.430 1.108 -0.883) 3.711 1.675 ( 1.134 3.078 1.041) 3.441 1.683 ( 1.707 -0.746 -0.573) 1.949 1.695 ( -0.703 -1.150 0.045) 1.348 1.757 ( -0.086 -0.738 -1.623) 1.785 1.817 ( -0.221 1.193 0.598) 1.353 1.838 ( -0.010 -0.908 -1.393) 1.662 1.858 ( 0.108 -0.182 -0.653) 0.686 1.888 ( 0.720 -0.295 0.561) 0.959 1.918 ( 0.378 1.080 0.409) 1.215 1.948 ( 0.432 0.065 -1.227) 1.302 1.961 ( 0.700 0.336 2.254) 2.384 1.983 ( 0.178 0.883 2.023) 2.215 2.059 ( 2.396 -0.381 3.990) 4.670 2.180 ( -0.439 -0.970 -4.554) 4.676 2.215 ( -0.063 -0.480 -1.688) 1.756 2.247 ( 0.162 0.356 0.654) 0.762 2.272 ( -0.763 -0.287 -0.816) 1.153 2.349 ( 0.699 -0.168 -0.576) 0.921 2.367 ( 0.455 0.603 0.536) 0.926 2.383 ( 0.313 0.401 1.307) 1.402 2.393 ( 0.694 0.322 0.787) 1.098 2.430 ( 2.191 0.768 -2.332) 3.291 2.539 ( -1.205 -0.837 1.731) 2.269 2.578 ( 0.768 0.499 -4.001) 4.104 2.740 ( -0.507 -0.579 2.474) 2.591 2.912 ( -0.763 -0.170 -0.825) 1.136 2.937 ( -1.342 0.550 0.438) 1.515 2.988 ( 0.531 -0.865 -1.934) 2.184 3.052 ( 0.030 2.062 -0.166) 2.068 3.100 ( -0.664 -2.420 0.652) 2.593 3.155 ( -1.249 0.165 2.012) 2.374 3.196 ( -2.831 0.017 -1.312) 3.120 3.277 ( -1.106 2.779 3.465) 4.577 3.530 ( -4.713 -3.350 -4.392) 7.261 3.641 ( 0.425 -0.261 0.669) 0.834 3.662 ( -0.489 0.393 -0.125) 0.639 3.716 ( 3.068 0.834 1.674) 3.593 ======================= Grid point 9 (7/19) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 1.94e-05 1.94e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( -10.020 0.000 0.000) 10.020 0.367 ( -11.698 0.000 0.000) 11.698 0.565 ( -16.962 0.000 0.000) 16.962 0.609 ( -0.470 0.000 0.000) 0.470 0.691 ( -4.621 0.000 0.000) 4.621 0.890 ( 6.709 -0.000 -0.000) 6.709 0.898 ( 3.149 -0.000 -0.000) 3.149 1.005 ( 1.793 -0.000 -0.000) 1.793 1.087 ( 1.771 -0.000 -0.000) 1.771 1.118 ( -1.311 0.000 0.000) 1.311 1.125 ( 0.320 -0.000 -0.000) 0.320 1.125 ( 1.624 -0.000 -0.000) 1.624 1.188 ( -0.646 0.000 0.000) 0.646 1.210 ( 1.955 -0.000 -0.000) 1.955 1.214 ( -1.689 0.000 0.000) 1.689 1.221 ( 1.001 -0.000 -0.000) 1.001 1.281 ( 0.360 -0.000 -0.000) 0.360 1.295 ( -0.092 0.000 0.000) 0.092 1.302 ( 0.134 -0.000 -0.000) 0.134 1.336 ( -0.978 0.000 0.000) 0.978 1.381 ( 2.795 -0.000 -0.000) 2.795 1.409 ( -1.199 0.000 0.000) 1.199 1.483 ( -0.790 0.000 0.000) 0.790 1.506 ( -0.577 0.000 0.000) 0.577 1.545 ( -0.214 0.000 0.000) 0.214 1.573 ( 1.559 -0.000 -0.000) 1.559 1.576 ( -2.178 0.000 0.000) 2.178 1.605 ( 1.377 -0.000 -0.000) 1.377 1.624 ( 1.793 -0.000 -0.000) 1.793 1.670 ( -1.493 0.000 0.000) 1.493 1.675 ( -0.053 0.000 0.000) 0.053 1.739 ( 1.561 -0.000 -0.000) 1.561 1.743 ( 0.237 -0.000 -0.000) 0.237 1.813 ( -0.531 0.000 0.000) 0.531 1.830 ( 0.918 -0.000 -0.000) 0.918 1.853 ( -0.900 0.000 0.000) 0.900 1.909 ( -2.288 0.000 0.000) 2.288 1.916 ( 2.608 -0.000 -0.000) 2.608 1.960 ( 2.331 -0.000 -0.000) 2.331 1.996 ( 1.098 -0.000 -0.000) 1.098 2.016 ( 0.197 -0.000 -0.000) 0.197 2.116 ( 1.865 -0.000 -0.000) 1.865 2.154 ( 0.989 -0.000 -0.000) 0.989 2.190 ( -0.567 0.000 0.000) 0.567 2.242 ( -1.569 0.000 0.000) 1.569 2.246 ( -1.269 0.000 0.000) 1.269 2.364 ( 1.482 -0.000 -0.000) 1.482 2.381 ( 0.262 -0.000 -0.000) 0.262 2.400 ( 0.357 -0.000 -0.000) 0.357 2.403 ( -0.054 0.000 0.000) 0.054 2.458 ( 2.972 -0.000 -0.000) 2.972 2.539 ( -1.552 0.000 0.000) 1.552 2.540 ( -0.157 0.000 0.000) 0.157 2.751 ( -0.130 0.000 0.000) 0.130 2.852 ( -4.353 0.000 0.000) 4.353 2.932 ( 0.411 -0.000 -0.000) 0.411 2.999 ( 2.537 -0.000 -0.000) 2.537 3.069 ( -1.361 0.000 0.000) 1.361 3.076 ( 0.962 -0.000 -0.000) 0.962 3.145 ( -2.090 0.000 0.000) 2.090 3.165 ( 0.077 -0.000 -0.000) 0.077 3.303 ( -2.008 0.000 0.000) 2.008 3.378 ( -7.122 0.000 0.000) 7.122 3.632 ( -0.654 0.000 0.000) 0.654 3.669 ( 0.198 -0.000 -0.000) 0.198 3.774 ( 2.670 -0.000 -0.000) 2.670 ======================= Grid point 12 (8/19) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 1.94e-05 1.94e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( -0.000 0.117 8.019) 8.019 0.589 ( -0.000 2.425 3.298) 4.094 0.661 ( 0.000 -2.165 -2.567) 3.358 0.790 ( 0.000 -1.873 -3.081) 3.605 0.798 ( -0.000 -1.109 0.079) 1.112 0.822 ( -0.000 0.690 5.266) 5.311 0.971 ( -0.000 -0.914 0.156) 0.927 0.983 ( 0.000 -1.465 -3.781) 4.055 1.038 ( 0.000 3.344 -2.657) 4.271 1.075 ( -0.000 0.301 0.868) 0.919 1.121 ( -0.000 -0.509 4.967) 4.993 1.165 ( 0.000 -1.006 -1.886) 2.138 1.172 ( -0.000 0.419 1.782) 1.831 1.206 ( -0.000 1.653 2.818) 3.267 1.213 ( 0.000 0.312 -0.863) 0.917 1.247 ( 0.000 0.757 -2.174) 2.302 1.281 ( 0.000 -1.546 -1.443) 2.115 1.286 ( -0.000 -0.962 1.674) 1.931 1.295 ( -0.000 -3.182 0.153) 3.185 1.338 ( -0.000 -0.091 0.110) 0.143 1.369 ( 0.000 0.497 -1.070) 1.180 1.412 ( 0.000 0.863 -4.897) 4.973 1.467 ( -0.000 1.968 1.321) 2.370 1.488 ( -0.000 0.443 1.289) 1.363 1.500 ( -0.000 -1.360 0.450) 1.433 1.547 ( -0.000 1.555 2.143) 2.648 1.587 ( 0.000 0.292 -1.697) 1.722 1.600 ( -0.000 -0.220 0.451) 0.502 1.616 ( -0.000 -0.132 0.114) 0.174 1.623 ( -0.000 0.128 2.800) 2.803 1.690 ( 0.000 -0.145 -0.790) 0.804 1.725 ( 0.000 -1.885 -2.849) 3.416 1.754 ( 0.000 0.449 -1.260) 1.338 1.802 ( 0.000 0.191 -1.038) 1.056 1.848 ( -0.000 0.376 0.141) 0.402 1.851 ( 0.000 -1.415 -1.059) 1.767 1.883 ( 0.000 0.788 -0.755) 1.091 1.918 ( -0.000 1.060 2.603) 2.810 1.944 ( -0.000 0.987 0.532) 1.121 1.964 ( -0.000 0.545 0.889) 1.042 1.983 ( -0.000 0.753 2.529) 2.638 1.985 ( 0.000 -0.132 -0.276) 0.306 2.189 ( 0.000 -1.054 -4.454) 4.577 2.212 ( 0.000 0.512 -2.136) 2.196 2.234 ( -0.000 -0.396 2.485) 2.516 2.282 ( -0.000 -0.520 0.318) 0.610 2.341 ( 0.000 0.176 -2.441) 2.447 2.359 ( -0.000 0.542 0.483) 0.726 2.375 ( -0.000 0.606 0.268) 0.663 2.378 ( -0.000 0.276 1.275) 1.304 2.400 ( 0.000 0.809 -1.895) 2.060 2.556 ( 0.000 -0.808 -0.304) 0.863 2.570 ( 0.000 -0.124 -1.643) 1.648 2.747 ( -0.000 -1.297 1.836) 2.248 2.921 ( -0.000 2.066 0.603) 2.152 2.928 ( -0.000 1.140 0.493) 1.242 2.980 ( 0.000 -1.830 -0.952) 2.063 3.089 ( 0.000 2.293 0.140) 2.298 3.111 ( -0.000 -1.851 1.641) 2.474 3.208 ( 0.000 1.315 0.033) 1.315 3.263 ( -0.000 2.762 2.807) 3.938 3.266 ( -0.000 -2.648 -0.260) 2.661 3.587 ( -0.000 -0.789 0.796) 1.121 3.628 ( -0.000 0.327 0.563) 0.652 3.665 ( -0.000 0.267 0.639) 0.693 3.681 ( 0.000 -1.134 -1.564) 1.932 ======================= Grid point 13 (9/19) ======================= q-point: (-0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 1.94e-05 1.94e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -6.455 0.000 0.000) 6.455 0.615 ( -2.708 0.000 0.000) 2.708 0.644 ( 1.808 -0.000 -0.000) 1.808 0.732 ( 1.595 -0.000 -0.000) 1.595 0.753 ( -3.754 0.000 0.000) 3.754 0.876 ( -4.964 0.000 0.000) 4.964 0.930 ( -2.611 0.000 0.000) 2.611 0.997 ( 3.812 -0.000 -0.000) 3.812 1.040 ( 4.078 -0.000 -0.000) 4.078 1.060 ( -2.352 0.000 0.000) 2.352 1.134 ( 1.854 -0.000 -0.000) 1.854 1.173 ( -4.341 0.000 0.000) 4.341 1.181 ( -2.718 0.000 0.000) 2.718 1.192 ( 0.765 -0.000 -0.000) 0.765 1.238 ( -0.361 0.000 0.000) 0.361 1.250 ( -2.106 0.000 0.000) 2.106 1.261 ( 2.975 -0.000 -0.000) 2.975 1.264 ( -1.157 0.000 0.000) 1.157 1.268 ( 1.845 -0.000 -0.000) 1.845 1.323 ( -0.880 0.000 0.000) 0.880 1.382 ( 2.846 -0.000 -0.000) 2.846 1.425 ( -4.518 0.000 0.000) 4.518 1.448 ( 4.829 -0.000 -0.000) 4.829 1.478 ( -2.607 0.000 0.000) 2.607 1.542 ( 1.472 -0.000 -0.000) 1.472 1.563 ( -1.378 0.000 0.000) 1.378 1.568 ( 1.288 -0.000 -0.000) 1.288 1.629 ( 2.408 -0.000 -0.000) 2.408 1.642 ( 3.285 -0.000 -0.000) 3.285 1.654 ( -1.359 0.000 0.000) 1.359 1.665 ( -2.256 0.000 0.000) 2.256 1.703 ( 2.672 -0.000 -0.000) 2.672 1.730 ( -1.556 0.000 0.000) 1.556 1.817 ( 2.122 -0.000 -0.000) 2.122 1.830 ( -0.580 0.000 0.000) 0.580 1.843 ( -0.719 0.000 0.000) 0.719 1.892 ( 0.767 -0.000 -0.000) 0.767 1.930 ( -1.456 0.000 0.000) 1.456 1.945 ( -0.123 0.000 0.000) 0.123 1.975 ( -0.558 0.000 0.000) 0.558 1.993 ( 1.508 -0.000 -0.000) 1.508 2.036 ( 2.916 -0.000 -0.000) 2.916 2.147 ( -0.196 0.000 0.000) 0.196 2.197 ( -0.037 0.000 0.000) 0.037 2.254 ( 0.178 -0.000 -0.000) 0.178 2.275 ( -0.551 0.000 0.000) 0.551 2.329 ( 0.738 -0.000 -0.000) 0.738 2.369 ( 0.314 -0.000 -0.000) 0.314 2.385 ( 0.513 -0.000 -0.000) 0.513 2.393 ( 0.996 -0.000 -0.000) 0.996 2.397 ( 0.310 -0.000 -0.000) 0.310 2.545 ( -0.095 0.000 0.000) 0.095 2.563 ( -0.164 0.000 0.000) 0.164 2.753 ( 0.016 -0.000 -0.000) 0.016 2.922 ( -1.048 0.000 0.000) 1.048 2.946 ( 0.927 -0.000 -0.000) 0.927 2.969 ( 0.098 -0.000 -0.000) 0.098 3.088 ( -2.384 0.000 0.000) 2.384 3.103 ( -0.653 0.000 0.000) 0.653 3.192 ( -1.886 0.000 0.000) 1.886 3.228 ( -2.659 0.000 0.000) 2.659 3.313 ( 1.335 -0.000 -0.000) 1.335 3.547 ( -3.281 0.000 0.000) 3.281 3.648 ( -0.295 0.000 0.000) 0.295 3.664 ( 0.130 -0.000 -0.000) 0.130 3.688 ( 2.289 -0.000 -0.000) 2.289 ======================= Grid point 31 (10/19) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 1.94e-05 1.94e-05 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( -0.000 0.000 11.411) 11.411 0.451 ( -0.000 0.000 11.411) 11.411 0.713 ( -0.000 0.000 5.372) 5.372 0.713 ( -0.000 0.000 5.372) 5.372 0.777 ( -0.000 0.000 16.920) 16.920 0.909 ( 0.000 -0.000 -3.676) 3.676 0.975 ( 0.000 -0.000 -4.126) 4.126 0.975 ( 0.000 -0.000 -4.126) 4.126 1.007 ( -0.000 0.000 0.476) 0.476 1.126 ( 0.000 0.000 -0.998) 0.998 1.126 ( 0.000 -0.000 -0.998) 0.998 1.139 ( 0.000 -0.000 -4.275) 4.275 1.172 ( -0.000 0.000 1.625) 1.625 1.172 ( -0.000 0.000 1.625) 1.625 1.181 ( -0.000 0.000 1.182) 1.182 1.272 ( 0.000 -0.000 -1.825) 1.825 1.272 ( 0.000 -0.000 -1.825) 1.825 1.342 ( -0.000 0.000 0.297) 0.297 1.369 ( 0.000 0.000 -0.888) 0.888 1.369 ( 0.000 -0.000 -0.888) 0.888 1.393 ( -0.000 0.000 0.274) 0.274 1.393 ( 0.000 -0.000 0.274) 0.274 1.486 ( 0.000 -0.000 -1.899) 1.899 1.491 ( -0.000 0.000 3.861) 3.861 1.528 ( -0.000 0.000 4.119) 4.119 1.546 ( 0.000 -0.000 -5.298) 5.298 1.546 ( 0.000 -0.000 -5.298) 5.298 1.563 ( -0.000 0.000 -0.165) 0.165 1.563 ( 0.000 -0.000 -0.165) 0.165 1.592 ( -0.000 0.000 1.351) 1.351 1.721 ( -0.000 0.000 0.043) 0.043 1.796 ( -0.000 0.000 2.632) 2.632 1.823 ( 0.000 -0.000 -0.447) 0.447 1.824 ( -0.000 0.000 0.642) 0.642 1.824 ( -0.000 0.000 0.642) 0.642 1.854 ( -0.000 0.000 -0.100) 0.100 1.854 ( 0.000 -0.000 -0.100) 0.100 1.893 ( 0.000 -0.000 -0.295) 0.295 1.893 ( 0.000 -0.000 -0.295) 0.295 1.951 ( 0.000 -0.000 -4.027) 4.027 1.972 ( 0.000 -0.000 -1.041) 1.041 1.972 ( 0.000 -0.000 -1.041) 1.041 2.184 ( -0.000 0.000 0.799) 0.799 2.184 ( -0.000 0.000 0.799) 0.799 2.263 ( -0.000 0.000 1.896) 1.896 2.263 ( -0.000 0.000 1.896) 1.896 2.351 ( 0.000 -0.000 -0.727) 0.727 2.351 ( 0.000 -0.000 -0.727) 0.727 2.366 ( 0.000 -0.000 -2.008) 2.008 2.366 ( 0.000 -0.000 -2.008) 2.008 2.413 ( 0.000 -0.000 -3.792) 3.792 2.590 ( -0.000 0.000 1.454) 1.454 2.597 ( 0.000 -0.000 -5.033) 5.033 2.828 ( -0.000 0.000 2.180) 2.180 2.828 ( -0.000 0.000 2.180) 2.180 2.860 ( 0.000 -0.000 -1.491) 1.491 3.049 ( 0.000 -0.000 -1.326) 1.326 3.049 ( 0.000 -0.000 -1.326) 1.326 3.121 ( -0.000 0.000 3.032) 3.032 3.165 ( -0.000 0.000 2.157) 2.157 3.165 ( -0.000 0.000 2.157) 2.157 3.424 ( -0.000 0.000 4.837) 4.837 3.424 ( -0.000 0.000 4.837) 4.837 3.645 ( -0.000 0.000 1.063) 1.063 3.650 ( 0.000 -0.000 -1.277) 1.277 3.775 ( 0.000 -0.000 -3.746) 3.746 ======================= Grid point 32 (11/19) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 1.94e-05 1.94e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -0.409 -0.236 8.879) 8.892 0.618 ( 2.465 1.423 9.404) 9.826 0.699 ( -5.276 -3.046 -0.456) 6.109 0.739 ( -5.492 -3.171 5.887) 8.653 0.864 ( -1.929 -1.114 -7.101) 7.442 0.888 ( 0.033 0.019 -1.921) 1.922 0.914 ( -0.649 -0.375 3.898) 3.970 0.954 ( 1.971 1.138 0.706) 2.383 1.065 ( -0.692 -0.399 -3.942) 4.022 1.070 ( 1.723 0.995 0.478) 2.046 1.102 ( 0.460 0.265 0.332) 0.626 1.131 ( -0.562 -0.325 3.118) 3.185 1.174 ( -0.465 -0.269 -1.711) 1.793 1.192 ( -1.780 -1.028 1.079) 2.321 1.223 ( 3.377 1.950 -0.257) 3.908 1.244 ( 0.820 0.473 3.168) 3.306 1.266 ( 0.690 0.398 -2.534) 2.656 1.317 ( -1.496 -0.864 -1.161) 2.082 1.335 ( -0.966 -0.558 -2.372) 2.622 1.364 ( -0.553 -0.319 -0.318) 0.714 1.389 ( -5.467 -3.156 -4.032) 7.490 1.390 ( -1.157 -0.668 -1.334) 1.888 1.421 ( 4.229 2.442 -1.002) 4.985 1.488 ( -1.785 -1.031 -2.068) 2.920 1.504 ( 2.773 1.601 0.961) 3.343 1.521 ( 1.719 0.992 -0.041) 1.985 1.578 ( 0.312 0.180 1.900) 1.933 1.590 ( -1.218 -0.703 5.676) 5.848 1.620 ( 2.097 1.211 0.460) 2.465 1.633 ( 2.193 1.266 0.449) 2.572 1.681 ( -2.365 -1.365 -0.868) 2.865 1.776 ( -2.876 -1.660 -1.523) 3.653 1.809 ( -1.087 -0.628 3.049) 3.297 1.810 ( -1.214 -0.701 -0.226) 1.420 1.843 ( 0.127 0.073 -1.145) 1.155 1.868 ( 1.079 0.623 1.214) 1.740 1.872 ( 1.452 0.838 0.108) 1.680 1.886 ( -0.546 -0.315 -0.681) 0.928 1.909 ( 0.743 0.429 0.822) 1.188 1.946 ( 0.161 0.093 0.230) 0.296 1.955 ( 2.131 1.231 -0.944) 2.636 1.996 ( 2.578 1.488 0.159) 2.981 2.192 ( 0.022 0.013 -1.622) 1.623 2.202 ( 0.850 0.491 -0.269) 1.018 2.255 ( -0.691 -0.399 -0.012) 0.798 2.281 ( 0.113 0.065 -0.508) 0.524 2.341 ( 0.327 0.189 -1.869) 1.907 2.345 ( 0.467 0.269 -0.668) 0.859 2.363 ( 0.522 0.301 1.578) 1.689 2.364 ( 0.714 0.412 0.138) 0.836 2.384 ( 1.118 0.645 -2.565) 2.872 2.554 ( 0.225 0.130 -2.620) 2.633 2.585 ( -0.943 -0.544 -0.113) 1.094 2.791 ( -2.342 -1.352 0.572) 2.764 2.858 ( 0.982 0.567 1.722) 2.062 2.914 ( 3.157 1.823 -0.181) 3.650 3.013 ( -1.006 -0.581 -1.440) 1.850 3.051 ( -0.007 -0.004 -1.438) 1.438 3.153 ( -2.458 -1.419 2.447) 3.747 3.155 ( -0.306 -0.177 3.495) 3.513 3.239 ( 1.552 0.896 4.677) 5.008 3.348 ( -6.454 -3.726 2.451) 7.845 3.570 ( 4.504 2.600 3.018) 6.013 3.624 ( -0.942 -0.544 -2.586) 2.806 3.663 ( 0.739 0.427 0.840) 1.198 3.705 ( -2.080 -1.201 -3.448) 4.202 ======================= Grid point 33 (12/19) ======================= q-point: (-0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 1.94e-05 1.94e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( -8.330 -4.809 1.070) 9.678 0.594 ( -7.448 -4.300 -3.009) 9.111 0.676 ( 2.075 1.198 5.315) 5.830 0.689 ( -5.039 -2.910 -0.105) 5.820 0.788 ( -2.213 -1.278 0.854) 2.694 0.877 ( -2.805 -1.619 -2.384) 4.022 0.895 ( -0.002 -0.001 4.857) 4.857 0.997 ( 1.087 0.627 1.063) 1.644 1.034 ( 0.118 0.068 -1.896) 1.900 1.083 ( 0.840 0.485 -4.078) 4.192 1.122 ( 2.004 1.157 -0.903) 2.484 1.133 ( -2.758 -1.593 2.981) 4.362 1.151 ( 1.084 0.626 -0.967) 1.581 1.204 ( 0.731 0.422 3.150) 3.261 1.233 ( -0.783 -0.452 -0.400) 0.988 1.236 ( -0.139 -0.081 -3.275) 3.279 1.244 ( -1.484 -0.857 0.619) 1.821 1.293 ( -0.208 -0.120 -0.233) 0.334 1.320 ( -1.084 -0.626 -1.362) 1.850 1.325 ( 2.947 1.702 -0.289) 3.416 1.363 ( 1.817 1.049 -3.044) 3.697 1.412 ( -0.243 -0.141 -0.043) 0.284 1.442 ( -0.028 -0.016 4.162) 4.162 1.485 ( 3.156 1.822 -1.052) 3.793 1.557 ( 0.374 0.216 -0.928) 1.023 1.559 ( 1.313 0.758 0.098) 1.519 1.593 ( -1.537 -0.887 -0.498) 1.843 1.598 ( -0.153 -0.088 -0.275) 0.327 1.608 ( -0.852 -0.492 3.034) 3.190 1.678 ( 0.215 0.124 1.184) 1.210 1.680 ( 2.153 1.243 0.456) 2.528 1.701 ( -1.833 -1.058 -1.731) 2.734 1.794 ( -1.800 -1.039 2.113) 2.963 1.821 ( -0.202 -0.117 -0.958) 0.986 1.838 ( 0.223 0.129 2.531) 2.544 1.859 ( -0.939 -0.542 -0.493) 1.191 1.879 ( 0.227 0.131 -1.039) 1.072 1.917 ( 0.705 0.407 1.590) 1.786 1.928 ( 1.367 0.789 -0.150) 1.586 1.971 ( 1.081 0.624 -1.021) 1.612 1.990 ( 1.188 0.686 2.805) 3.122 2.062 ( 3.149 1.818 -1.357) 3.881 2.152 ( -0.515 -0.298 -1.725) 1.825 2.199 ( -0.012 -0.007 -1.638) 1.638 2.248 ( -0.282 -0.163 0.258) 0.415 2.266 ( -0.107 -0.062 -0.876) 0.884 2.341 ( 0.803 0.464 -0.252) 0.961 2.360 ( 0.932 0.538 0.387) 1.143 2.390 ( 0.471 0.272 0.809) 0.974 2.390 ( 1.984 1.145 -1.309) 2.638 2.396 ( 1.087 0.627 1.191) 1.730 2.543 ( -0.104 -0.060 0.421) 0.438 2.563 ( -0.510 -0.295 -1.041) 1.196 2.763 ( -0.781 -0.451 -0.496) 1.029 2.892 ( 1.067 0.616 0.266) 1.260 2.955 ( -0.687 -0.397 1.062) 1.326 2.980 ( -0.403 -0.232 -1.166) 1.255 3.008 ( -0.806 -0.466 -2.189) 2.379 3.143 ( -0.749 -0.433 1.407) 1.651 3.182 ( -1.219 -0.704 3.236) 3.529 3.243 ( -5.864 -3.386 0.795) 6.818 3.322 ( 0.001 0.001 6.412) 6.412 3.522 ( -4.397 -2.538 -5.438) 7.440 3.652 ( -0.960 -0.554 -0.599) 1.260 3.653 ( 1.550 0.895 0.647) 1.903 3.700 ( 2.784 1.607 -0.293) 3.228 ======================= Grid point 34 (13/19) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 1.94e-05 1.94e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( -9.228 -5.328 -2.324) 10.906 0.393 ( -8.269 -4.774 4.676) 10.632 0.591 ( -1.804 -1.042 -1.056) 2.336 0.716 ( -10.802 -6.237 11.591) 17.027 0.758 ( -3.655 -2.110 4.731) 6.340 0.824 ( 4.605 2.659 -3.180) 6.196 0.950 ( -0.730 -0.421 3.494) 3.595 1.004 ( 0.690 0.398 -3.733) 3.817 1.056 ( 2.845 1.642 -0.370) 3.306 1.061 ( 1.909 1.102 -1.011) 2.425 1.104 ( 1.150 0.664 -1.452) 1.967 1.170 ( 2.293 1.324 -1.656) 3.123 1.175 ( -0.314 -0.181 -2.797) 2.821 1.189 ( -1.659 -0.958 0.754) 2.059 1.215 ( 0.564 0.326 -2.103) 2.201 1.246 ( -0.752 -0.434 3.713) 3.813 1.268 ( 0.872 0.503 2.051) 2.285 1.282 ( 0.622 0.359 0.834) 1.101 1.312 ( 0.997 0.576 0.515) 1.262 1.358 ( -2.114 -1.221 0.415) 2.476 1.373 ( 3.017 1.742 -2.954) 4.568 1.389 ( 0.747 0.431 1.727) 1.930 1.497 ( -2.916 -1.684 0.254) 3.377 1.513 ( 0.200 0.116 0.115) 0.258 1.529 ( 2.909 1.680 -0.866) 3.469 1.558 ( -1.287 -0.743 -1.690) 2.250 1.571 ( 0.380 0.220 -0.849) 0.955 1.584 ( 0.229 0.132 -0.399) 0.479 1.636 ( 1.223 0.706 -0.848) 1.647 1.667 ( -1.928 -1.113 -0.508) 2.283 1.685 ( 0.796 0.459 0.917) 1.298 1.735 ( 2.348 1.355 1.203) 2.966 1.769 ( -2.739 -1.581 0.588) 3.217 1.815 ( -0.618 -0.357 0.809) 1.079 1.836 ( -1.215 -0.701 0.213) 1.419 1.852 ( 0.120 0.069 0.108) 0.176 1.900 ( 2.482 1.433 -0.757) 2.964 1.921 ( -1.313 -0.758 0.959) 1.794 1.939 ( 0.251 0.145 -1.010) 1.051 1.964 ( 0.681 0.393 -3.842) 3.921 2.032 ( 0.864 0.499 -0.292) 1.039 2.061 ( 1.121 0.647 -4.535) 4.716 2.149 ( 0.117 0.068 0.439) 0.460 2.188 ( -0.254 -0.147 1.522) 1.550 2.257 ( -0.753 -0.435 -0.140) 0.881 2.266 ( 0.008 0.004 2.256) 2.256 2.352 ( 0.674 0.389 -0.710) 1.053 2.378 ( 0.555 0.320 0.024) 0.641 2.389 ( 0.104 0.060 -1.574) 1.579 2.399 ( 0.269 0.155 -0.403) 0.509 2.461 ( 2.665 1.539 2.531) 3.985 2.515 ( -0.851 -0.492 -2.969) 3.128 2.595 ( 1.219 0.704 5.912) 6.077 2.734 ( -0.399 -0.231 -3.189) 3.222 2.891 ( -4.589 -2.650 1.204) 5.434 2.908 ( 0.732 0.422 -0.258) 0.883 2.987 ( 1.803 1.041 0.370) 2.115 3.024 ( 2.081 1.202 0.046) 2.404 3.138 ( -1.962 -1.133 -1.057) 2.500 3.172 ( -0.695 -0.401 2.407) 2.537 3.177 ( -2.431 -1.404 2.143) 3.532 3.357 ( -5.502 -3.177 -4.683) 7.893 3.383 ( -1.890 -1.091 7.189) 7.513 3.637 ( -0.554 -0.320 0.430) 0.770 3.667 ( 0.194 0.112 -0.320) 0.390 3.746 ( 2.976 1.718 -1.793) 3.877 ======================= Grid point 37 (14/19) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 1.94e-05 1.94e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -0.000 -2.170 6.796) 7.134 0.680 ( -0.000 -2.844 5.915) 6.564 0.711 ( -0.000 -4.877 -0.255) 4.884 0.776 ( 0.000 -2.583 -3.751) 4.554 0.843 ( -0.000 -2.339 1.609) 2.839 0.870 ( -0.000 1.001 2.456) 2.652 0.936 ( 0.000 1.611 -4.793) 5.056 0.964 ( 0.000 2.408 -0.360) 2.434 1.025 ( -0.000 -2.777 2.415) 3.681 1.038 ( 0.000 1.209 -2.057) 2.386 1.107 ( 0.000 2.924 -4.022) 4.972 1.123 ( 0.000 1.544 -5.056) 5.286 1.177 ( -0.000 -0.509 2.753) 2.800 1.211 ( -0.000 -1.006 1.036) 1.444 1.218 ( -0.000 -0.153 0.175) 0.232 1.237 ( -0.000 -0.055 0.997) 0.998 1.279 ( 0.000 3.566 -0.071) 3.567 1.301 ( 0.000 -2.093 -1.327) 2.479 1.331 ( 0.000 1.495 -1.033) 1.817 1.339 ( 0.000 -0.578 -3.626) 3.672 1.350 ( -0.000 -1.205 -0.031) 1.205 1.408 ( -0.000 -3.721 3.510) 5.116 1.417 ( 0.000 3.023 -1.752) 3.494 1.494 ( -0.000 0.667 1.650) 1.780 1.507 ( 0.000 0.901 -0.115) 0.908 1.519 ( -0.000 1.551 0.933) 1.810 1.586 ( -0.000 0.099 0.261) 0.279 1.613 ( -0.000 -1.081 1.696) 2.011 1.630 ( 0.000 1.637 -0.151) 1.643 1.663 ( -0.000 0.532 3.439) 3.480 1.681 ( -0.000 -2.791 0.176) 2.797 1.743 ( 0.000 -4.289 -2.770) 5.106 1.788 ( -0.000 -1.529 0.342) 1.566 1.820 ( -0.000 -1.812 0.681) 1.935 1.853 ( 0.000 -0.563 -0.744) 0.933 1.859 ( -0.000 -0.291 0.728) 0.784 1.882 ( -0.000 0.117 1.449) 1.454 1.912 ( -0.000 1.842 2.375) 3.006 1.926 ( 0.000 2.779 -2.138) 3.506 1.934 ( -0.000 1.395 1.167) 1.819 1.973 ( -0.000 2.178 1.115) 2.447 1.978 ( -0.000 0.740 0.253) 0.782 2.166 ( 0.000 -1.061 -2.439) 2.659 2.192 ( 0.000 0.437 -0.469) 0.641 2.252 ( 0.000 -0.165 -0.913) 0.928 2.270 ( 0.000 0.626 -1.916) 2.016 2.325 ( -0.000 -0.155 0.372) 0.403 2.346 ( -0.000 1.219 0.321) 1.261 2.354 ( 0.000 1.523 -1.551) 2.173 2.374 ( -0.000 0.205 1.053) 1.073 2.384 ( -0.000 0.781 1.169) 1.406 2.545 ( -0.000 0.026 0.926) 0.926 2.569 ( 0.000 -0.226 -2.699) 2.708 2.780 ( 0.000 -1.699 -1.729) 2.424 2.898 ( -0.000 1.875 0.691) 1.998 2.904 ( -0.000 1.585 2.158) 2.677 2.994 ( 0.000 -1.626 -1.269) 2.062 3.042 ( 0.000 1.265 -1.640) 2.071 3.190 ( -0.000 -2.300 4.539) 5.088 3.216 ( -0.000 -0.813 3.174) 3.277 3.290 ( -0.000 1.045 5.649) 5.745 3.369 ( -0.000 -7.154 0.364) 7.163 3.570 ( 0.000 1.332 -2.263) 2.626 3.602 ( 0.000 2.932 -1.655) 3.367 3.667 ( -0.000 0.234 0.339) 0.412 3.675 ( 0.000 -1.120 -2.025) 2.314 ======================= Grid point 38 (15/19) ======================= q-point: (-0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 1.94e-05 1.94e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -4.495 -4.190 -1.233) 6.267 0.636 ( -5.127 -3.358 1.264) 6.258 0.693 ( -0.728 -3.295 2.166) 4.009 0.720 ( -4.012 -1.467 -3.409) 5.466 0.838 ( 1.956 -4.271 2.842) 5.490 0.884 ( -1.015 0.711 3.313) 3.537 0.908 ( -0.082 0.729 0.591) 0.942 0.988 ( 2.979 0.275 -2.041) 3.621 1.025 ( -0.933 1.297 -1.863) 2.455 1.070 ( 0.933 2.387 -4.056) 4.798 1.078 ( 0.317 1.511 1.022) 1.852 1.111 ( 0.977 4.199 -1.464) 4.553 1.194 ( -2.649 -2.027 0.052) 3.336 1.206 ( 0.502 -1.000 0.963) 1.476 1.218 ( 0.084 -0.766 -0.934) 1.211 1.251 ( 0.310 -0.010 0.459) 0.554 1.270 ( -1.092 -0.319 0.156) 1.148 1.277 ( -0.867 0.423 0.486) 1.080 1.294 ( 1.464 -0.797 -2.358) 2.888 1.326 ( -1.437 0.831 2.040) 2.630 1.351 ( -0.124 1.376 0.042) 1.383 1.418 ( 0.345 1.781 -0.980) 2.062 1.452 ( 2.255 0.950 1.153) 2.705 1.479 ( -2.203 -2.327 1.140) 3.402 1.547 ( 2.361 0.069 -0.053) 2.363 1.551 ( 0.349 1.602 1.618) 2.304 1.582 ( -1.830 -1.924 -1.205) 2.915 1.608 ( 0.494 0.045 -0.481) 0.691 1.634 ( -0.631 -0.068 -0.619) 0.887 1.665 ( 0.565 -1.600 -1.171) 2.062 1.672 ( 0.866 -0.548 0.959) 1.404 1.701 ( -0.565 0.400 -0.550) 0.885 1.797 ( 0.666 -1.453 2.735) 3.168 1.827 ( 1.634 -0.392 -0.134) 1.685 1.846 ( -1.315 -0.846 2.351) 2.824 1.865 ( -0.438 -0.577 1.098) 1.316 1.901 ( -0.695 -1.041 0.703) 1.436 1.920 ( -0.513 0.312 0.453) 0.752 1.929 ( 0.464 1.756 -1.715) 2.498 1.952 ( 0.405 1.029 -0.354) 1.161 1.981 ( 1.048 -0.442 -1.421) 1.821 2.013 ( 2.220 0.791 -1.683) 2.896 2.156 ( -0.438 0.913 2.118) 2.348 2.201 ( -0.239 1.013 1.091) 1.508 2.236 ( 1.001 0.172 -1.996) 2.239 2.258 ( 0.235 1.171 -0.894) 1.491 2.343 ( -0.032 0.031 1.649) 1.650 2.363 ( 0.429 0.409 0.589) 0.835 2.367 ( 1.044 1.209 -0.488) 1.670 2.386 ( 0.541 -0.096 0.069) 0.554 2.403 ( 0.625 0.868 1.016) 1.474 2.528 ( 0.017 0.688 -3.959) 4.019 2.577 ( 0.221 -0.063 3.904) 3.911 2.742 ( -0.058 -0.395 -3.157) 3.182 2.911 ( -0.880 1.078 1.176) 1.822 2.949 ( 1.100 -0.273 0.278) 1.167 2.970 ( 0.531 -0.043 -0.095) 0.541 3.022 ( -1.704 1.622 -1.749) 2.931 3.186 ( -3.169 -2.750 2.544) 4.907 3.223 ( -1.458 -3.598 2.307) 4.516 3.287 ( -3.401 -3.894 1.092) 5.284 3.366 ( 1.803 -2.829 3.196) 4.633 3.516 ( -2.762 1.830 -2.321) 4.045 3.626 ( 1.901 1.872 -3.099) 4.090 3.657 ( -0.291 0.257 0.585) 0.702 3.676 ( 0.960 0.412 -0.410) 1.122 ======================= Grid point 39 (16/19) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 1.94e-05 1.94e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( -8.196 -1.289 1.398) 8.414 0.551 ( -7.908 -1.652 4.757) 9.375 0.595 ( 0.869 -3.267 0.482) 3.415 0.712 ( 3.190 -3.624 -4.871) 6.858 0.841 ( -1.887 0.459 3.859) 4.320 0.908 ( -0.970 -0.584 3.126) 3.324 0.965 ( 0.132 0.880 4.333) 4.423 0.989 ( -0.103 1.199 -4.311) 4.476 1.023 ( 3.659 -0.128 0.581) 3.707 1.037 ( -3.492 -2.570 -1.511) 4.592 1.094 ( 0.837 1.192 -0.946) 1.737 1.106 ( -0.271 1.622 -0.060) 1.645 1.167 ( -0.725 -0.308 0.978) 1.255 1.188 ( -0.995 -0.382 -1.410) 1.767 1.219 ( -0.063 0.395 0.038) 0.402 1.245 ( 2.367 -2.578 -1.855) 3.961 1.264 ( 0.399 -0.383 0.774) 0.951 1.286 ( 0.441 1.473 0.043) 1.538 1.329 ( 0.748 2.206 2.000) 3.070 1.348 ( 1.510 2.337 1.296) 3.070 1.395 ( -2.792 0.775 -0.732) 2.988 1.414 ( 1.340 1.311 2.024) 2.759 1.460 ( 2.873 -2.772 -0.317) 4.005 1.471 ( 0.701 -0.566 -3.406) 3.524 1.523 ( -1.672 -0.236 -0.955) 1.940 1.546 ( 0.579 -2.010 -0.574) 2.169 1.580 ( -1.515 0.753 0.328) 1.723 1.600 ( -2.247 1.777 0.903) 3.003 1.619 ( 1.477 -0.895 -0.604) 1.829 1.662 ( 2.365 -0.139 -0.857) 2.519 1.678 ( -2.186 0.899 -0.870) 2.519 1.716 ( 2.471 -0.215 0.358) 2.506 1.807 ( -2.646 -2.467 2.157) 4.212 1.840 ( -0.747 -0.775 -0.003) 1.076 1.847 ( -1.102 -1.198 0.756) 1.795 1.860 ( 1.028 0.524 -0.119) 1.160 1.872 ( -0.618 0.480 0.323) 0.846 1.913 ( 0.692 -0.139 -2.568) 2.663 1.941 ( 0.363 0.957 0.452) 1.119 1.955 ( -1.345 0.208 0.480) 1.443 1.976 ( 1.867 -0.543 -1.307) 2.343 2.007 ( 0.926 0.007 -3.358) 3.484 2.189 ( -1.113 2.432 1.948) 3.309 2.230 ( -0.058 0.636 3.210) 3.273 2.244 ( 1.411 -0.313 -0.701) 1.606 2.269 ( 0.627 0.589 -1.237) 1.507 2.351 ( -0.235 -0.029 0.703) 0.742 2.367 ( 0.252 0.039 -1.453) 1.475 2.375 ( 0.139 -0.119 0.474) 0.508 2.387 ( 0.257 -0.055 -1.028) 1.061 2.465 ( 2.543 0.676 3.437) 4.328 2.485 ( -0.596 1.045 -4.078) 4.252 2.644 ( 1.258 0.080 5.394) 5.540 2.691 ( -0.539 0.100 -4.933) 4.963 2.914 ( -1.290 0.122 0.856) 1.553 2.942 ( -0.178 -0.577 -0.576) 0.835 2.989 ( -1.193 1.683 0.852) 2.232 3.019 ( 1.870 1.481 0.740) 2.498 3.143 ( -1.935 -1.284 -0.806) 2.458 3.161 ( -0.588 -5.331 1.060) 5.467 3.250 ( -3.485 -1.758 3.044) 4.950 3.316 ( -1.674 -4.816 -3.502) 6.185 3.522 ( -3.257 3.442 5.157) 7.003 3.629 ( 2.335 -0.407 -1.966) 3.080 3.664 ( -0.514 0.598 0.277) 0.835 3.692 ( 2.118 0.726 -1.571) 2.735 ======================= Grid point 43 (17/19) ======================= q-point: (-0.40 -0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 1.94e-05 1.94e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 0.000 -6.720 -2.374) 7.127 0.642 ( 0.000 -6.773 -2.807) 7.331 0.693 ( -0.000 -0.758 3.866) 3.940 0.710 ( 0.000 -1.402 -7.842) 7.966 0.823 ( -0.000 -1.880 3.531) 4.000 0.889 ( -0.000 -0.633 7.444) 7.471 0.953 ( 0.000 0.715 -1.182) 1.382 0.985 ( 0.000 1.545 -2.558) 2.989 1.006 ( 0.000 2.719 0.156) 2.724 1.057 ( 0.000 3.838 -0.815) 3.923 1.082 ( 0.000 2.320 -1.458) 2.740 1.132 ( 0.000 0.905 -3.621) 3.732 1.179 ( 0.000 -2.247 -0.978) 2.450 1.190 ( -0.000 -2.140 0.843) 2.300 1.237 ( -0.000 -1.124 1.399) 1.794 1.247 ( 0.000 0.185 -0.762) 0.784 1.259 ( -0.000 0.942 0.599) 1.116 1.279 ( 0.000 1.148 -0.860) 1.435 1.291 ( -0.000 0.843 0.494) 0.977 1.332 ( 0.000 0.297 -0.480) 0.564 1.367 ( -0.000 0.575 0.709) 0.913 1.427 ( 0.000 2.748 -1.897) 3.339 1.479 ( 0.000 -1.648 -1.042) 1.949 1.502 ( -0.000 -0.855 5.721) 5.785 1.508 ( -0.000 -1.516 0.240) 1.535 1.551 ( 0.000 -2.390 -2.008) 3.121 1.575 ( 0.000 0.885 -1.346) 1.611 1.604 ( 0.000 0.309 -0.244) 0.394 1.625 ( -0.000 -0.743 1.630) 1.791 1.642 ( -0.000 -2.363 0.295) 2.381 1.661 ( 0.000 1.684 0.034) 1.684 1.715 ( 0.000 1.175 -0.413) 1.245 1.817 ( -0.000 -0.548 2.331) 2.395 1.829 ( -0.000 1.405 1.449) 2.019 1.870 ( -0.000 -2.894 1.341) 3.189 1.874 ( -0.000 -1.977 1.078) 2.251 1.893 ( 0.000 0.010 -2.087) 2.087 1.899 ( 0.000 -0.852 -2.220) 2.378 1.938 ( -0.000 1.679 2.375) 2.909 1.953 ( -0.000 -0.221 0.100) 0.243 1.966 ( 0.000 -0.342 -2.201) 2.228 1.981 ( -0.000 0.737 0.698) 1.015 2.194 ( 0.000 0.440 -2.846) 2.880 2.217 ( -0.000 1.912 3.608) 4.083 2.230 ( -0.000 1.497 1.267) 1.961 2.253 ( 0.000 1.218 -1.581) 1.995 2.360 ( -0.000 -0.253 0.020) 0.254 2.362 ( 0.000 0.193 -0.647) 0.675 2.370 ( -0.000 -0.029 1.805) 1.805 2.379 ( 0.000 -0.111 -0.260) 0.283 2.426 ( -0.000 0.932 2.968) 3.111 2.491 ( 0.000 2.380 -4.199) 4.827 2.629 ( -0.000 -0.315 5.371) 5.380 2.697 ( 0.000 0.482 -4.454) 4.479 2.929 ( 0.000 -0.590 -0.867) 1.049 2.953 ( -0.000 -1.171 1.149) 1.640 2.955 ( 0.000 1.217 0.188) 1.231 3.028 ( 0.000 2.440 -2.392) 3.417 3.181 ( -0.000 -6.046 -0.026) 6.046 3.234 ( -0.000 -2.876 0.903) 3.015 3.311 ( 0.000 -4.786 -2.357) 5.335 3.321 ( -0.000 -3.049 4.662) 5.570 3.542 ( 0.000 1.424 -2.722) 3.072 3.599 ( 0.000 3.631 -0.289) 3.642 3.662 ( 0.000 -0.267 -0.676) 0.727 3.673 ( -0.000 0.817 0.620) 1.026 ======================= Grid point 62 (18/19) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 1.94e-05 1.94e-05 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 0.000 -0.000 -1.190) 1.190 0.758 ( 0.000 -0.000 -1.190) 1.190 0.783 ( -0.000 0.000 5.594) 5.594 0.783 ( -0.000 0.000 5.594) 5.594 0.856 ( 0.000 -0.000 -2.027) 2.027 0.856 ( 0.000 -0.000 -2.027) 2.027 0.891 ( -0.000 0.000 2.722) 2.722 0.940 ( -0.000 0.000 0.572) 0.572 1.003 ( 0.000 -0.000 -2.986) 2.986 1.027 ( 0.000 -0.000 -5.082) 5.082 1.027 ( 0.000 -0.000 -5.082) 5.082 1.054 ( 0.000 -0.000 -4.261) 4.261 1.219 ( -0.000 0.000 2.698) 2.698 1.219 ( -0.000 0.000 2.698) 2.698 1.241 ( -0.000 0.000 0.462) 0.462 1.241 ( -0.000 -0.000 0.462) 0.462 1.265 ( -0.000 0.000 1.980) 1.980 1.306 ( 0.000 -0.000 -1.129) 1.129 1.306 ( 0.000 -0.000 -1.129) 1.129 1.307 ( 0.000 -0.000 -0.990) 0.990 1.354 ( 0.000 -0.000 -2.157) 2.157 1.354 ( 0.000 -0.000 -2.157) 2.157 1.496 ( -0.000 0.000 0.030) 0.030 1.512 ( -0.000 0.000 3.526) 3.526 1.512 ( -0.000 0.000 3.526) 3.526 1.512 ( -0.000 0.000 1.803) 1.803 1.604 ( -0.000 0.000 1.329) 1.329 1.617 ( -0.000 0.000 -0.196) 0.196 1.617 ( 0.000 -0.000 -0.196) 0.196 1.681 ( -0.000 0.000 0.151) 0.151 1.732 ( -0.000 0.000 1.618) 1.618 1.787 ( 0.000 -0.000 -0.626) 0.626 1.787 ( 0.000 -0.000 -0.626) 0.626 1.814 ( 0.000 -0.000 -3.512) 3.512 1.829 ( 0.000 -0.000 -2.017) 2.017 1.829 ( 0.000 -0.000 -2.017) 2.017 1.913 ( -0.000 0.000 5.109) 5.109 1.914 ( -0.000 0.000 1.324) 1.324 1.914 ( -0.000 0.000 1.324) 1.324 1.965 ( -0.000 0.000 -0.049) 0.049 1.965 ( 0.000 -0.000 -0.049) 0.049 1.972 ( -0.000 0.000 4.061) 4.061 2.166 ( 0.000 0.000 -0.692) 0.692 2.166 ( 0.000 -0.000 -0.692) 0.692 2.230 ( 0.000 -0.000 -2.907) 2.907 2.230 ( 0.000 -0.000 -2.907) 2.907 2.332 ( -0.000 0.000 1.138) 1.138 2.346 ( -0.000 0.000 1.873) 1.873 2.346 ( -0.000 0.000 1.873) 1.873 2.385 ( -0.000 0.000 0.405) 0.405 2.385 ( -0.000 0.000 0.405) 0.405 2.516 ( 0.000 -0.000 -5.691) 5.691 2.576 ( -0.000 0.000 3.858) 3.858 2.749 ( 0.000 -0.000 -4.668) 4.668 2.915 ( -0.000 0.000 2.713) 2.713 2.915 ( -0.000 0.000 2.713) 2.713 3.002 ( 0.000 -0.000 -1.895) 1.895 3.002 ( 0.000 -0.000 -1.895) 1.895 3.271 ( -0.000 0.000 6.043) 6.043 3.320 ( -0.000 0.000 5.780) 5.780 3.320 ( -0.000 0.000 5.780) 5.780 3.479 ( 0.000 0.000 -2.052) 2.052 3.479 ( 0.000 -0.000 -2.052) 2.052 3.521 ( 0.000 -0.000 -6.958) 6.958 3.666 ( 0.000 -0.000 -0.009) 0.009 3.668 ( 0.000 -0.000 -0.821) 0.821 ======================= Grid point 63 (19/19) ======================= q-point: (-0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 1.94e-05 1.94e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( -5.991 -3.459 0.753) 6.958 0.711 ( -3.793 -2.190 -2.024) 4.825 0.716 ( -4.563 -2.634 2.917) 6.022 0.768 ( -3.436 -1.984 -2.032) 4.457 0.879 ( 1.378 0.795 4.711) 4.973 0.919 ( 0.298 0.172 2.923) 2.943 0.928 ( -0.503 -0.291 -6.502) 6.528 0.958 ( 0.657 0.379 0.698) 1.031 0.981 ( 1.858 1.073 0.848) 2.307 0.990 ( 2.436 1.406 0.409) 2.842 1.020 ( 2.218 1.281 -5.349) 5.930 1.044 ( 4.762 2.749 -0.271) 5.506 1.226 ( -1.643 -0.948 0.556) 1.977 1.234 ( -1.293 -0.746 0.441) 1.557 1.245 ( -0.389 -0.225 0.983) 1.081 1.247 ( 0.087 0.050 -0.116) 0.154 1.269 ( 0.056 0.033 1.265) 1.267 1.269 ( -1.069 -0.617 -1.754) 2.145 1.293 ( -0.709 -0.410 -1.488) 1.698 1.316 ( -0.376 -0.217 -0.080) 0.442 1.344 ( 2.045 1.180 2.158) 3.199 1.372 ( 2.089 1.206 -1.421) 2.800 1.487 ( -2.008 -1.159 3.002) 3.793 1.528 ( 0.828 0.478 -1.126) 1.477 1.537 ( 0.779 0.450 2.210) 2.386 1.559 ( -1.373 -0.793 2.960) 3.358 1.577 ( -0.839 -0.485 -3.429) 3.563 1.617 ( -0.617 -0.356 -1.084) 1.297 1.632 ( 0.704 0.406 1.075) 1.347 1.662 ( -0.310 -0.179 -1.772) 1.808 1.704 ( -3.788 -2.187 -0.524) 4.405 1.705 ( -1.784 -1.030 0.856) 2.231 1.806 ( 1.508 0.871 0.157) 1.749 1.822 ( 1.293 0.747 -1.411) 2.054 1.835 ( 1.736 1.002 1.010) 2.244 1.863 ( 3.042 1.756 -1.630) 3.872 1.922 ( -2.226 -1.285 2.824) 3.819 1.929 ( -0.300 -0.173 1.005) 1.063 1.944 ( -0.962 -0.555 0.104) 1.116 1.951 ( 0.047 0.027 0.947) 0.949 1.975 ( -0.924 -0.534 -1.652) 1.967 1.982 ( 0.908 0.524 -1.101) 1.520 2.162 ( -0.137 -0.079 1.880) 1.887 2.199 ( 1.506 0.869 1.463) 2.273 2.207 ( 1.648 0.952 -2.167) 2.884 2.218 ( 1.566 0.904 -1.576) 2.399 2.360 ( -0.091 -0.052 1.443) 1.446 2.362 ( -0.483 -0.279 1.283) 1.399 2.375 ( 0.083 0.048 0.852) 0.858 2.383 ( 0.066 0.038 -0.956) 0.959 2.402 ( 1.751 1.011 2.775) 3.434 2.454 ( 1.063 0.614 -5.774) 5.903 2.631 ( 0.168 0.097 5.183) 5.186 2.692 ( 0.067 0.039 -5.151) 5.151 2.930 ( -0.893 -0.515 2.209) 2.438 2.960 ( -0.587 -0.339 -1.841) 1.962 2.965 ( 1.018 0.588 2.254) 2.542 2.988 ( 0.247 0.142 -2.083) 2.102 3.277 ( -5.973 -3.449 3.387) 7.684 3.326 ( -2.069 -1.194 5.936) 6.399 3.338 ( -5.273 -3.044 -2.819) 6.710 3.430 ( -1.198 -0.692 -6.751) 6.892 3.457 ( 2.565 1.481 6.310) 6.971 3.538 ( 4.641 2.680 -4.014) 6.696 3.661 ( -0.269 -0.155 0.210) 0.374 3.668 ( 0.373 0.215 -0.312) 0.532 =================== 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 3.219 3.219 5.139 0.000 -0.000 -0.000 3/8250 20.0 0.859 0.859 1.459 0.000 -0.000 -0.000 3/8250 30.0 0.487 0.487 0.847 0.000 -0.000 -0.000 3/8250 40.0 0.348 0.348 0.615 0.000 -0.000 -0.000 3/8250 50.0 0.274 0.274 0.491 0.000 -0.000 -0.000 3/8250 60.0 0.228 0.228 0.411 0.000 -0.000 -0.000 3/8250 70.0 0.196 0.196 0.354 0.000 -0.000 -0.000 3/8250 80.0 0.172 0.172 0.311 0.000 -0.000 -0.000 3/8250 90.0 0.153 0.153 0.278 0.000 -0.000 -0.000 3/8250 100.0 0.138 0.138 0.251 0.000 -0.000 -0.000 3/8250 110.0 0.126 0.126 0.229 0.000 -0.000 -0.000 3/8250 120.0 0.115 0.115 0.210 0.000 -0.000 -0.000 3/8250 130.0 0.107 0.107 0.195 0.000 -0.000 -0.000 3/8250 140.0 0.099 0.099 0.181 0.000 -0.000 -0.000 3/8250 150.0 0.093 0.093 0.169 0.000 -0.000 -0.000 3/8250 160.0 0.087 0.087 0.159 0.000 -0.000 -0.000 3/8250 170.0 0.082 0.082 0.150 0.000 -0.000 -0.000 3/8250 180.0 0.077 0.077 0.141 0.000 -0.000 -0.000 3/8250 190.0 0.073 0.073 0.134 0.000 -0.000 -0.000 3/8250 200.0 0.070 0.070 0.127 0.000 -0.000 -0.000 3/8250 210.0 0.066 0.066 0.121 0.000 -0.000 -0.000 3/8250 220.0 0.063 0.063 0.116 0.000 -0.000 -0.000 3/8250 230.0 0.061 0.061 0.111 0.000 -0.000 -0.000 3/8250 240.0 0.058 0.058 0.106 0.000 -0.000 -0.000 3/8250 250.0 0.056 0.056 0.102 0.000 -0.000 -0.000 3/8250 260.0 0.054 0.054 0.098 0.000 -0.000 -0.000 3/8250 270.0 0.052 0.052 0.095 0.000 -0.000 -0.000 3/8250 280.0 0.050 0.050 0.091 0.000 -0.000 -0.000 3/8250 290.0 0.048 0.048 0.088 0.000 -0.000 -0.000 3/8250 300.0 0.047 0.047 0.085 0.000 -0.000 -0.000 3/8250 310.0 0.045 0.045 0.082 0.000 -0.000 -0.000 3/8250 320.0 0.044 0.044 0.080 0.000 -0.000 -0.000 3/8250 330.0 0.042 0.042 0.078 0.000 -0.000 -0.000 3/8250 340.0 0.041 0.041 0.075 0.000 -0.000 -0.000 3/8250 350.0 0.040 0.040 0.073 0.000 -0.000 -0.000 3/8250 360.0 0.039 0.039 0.071 0.000 -0.000 -0.000 3/8250 370.0 0.038 0.038 0.069 0.000 -0.000 -0.000 3/8250 380.0 0.037 0.037 0.067 0.000 -0.000 -0.000 3/8250 390.0 0.036 0.036 0.066 0.000 -0.000 -0.000 3/8250 400.0 0.035 0.035 0.064 0.000 -0.000 -0.000 3/8250 410.0 0.034 0.034 0.062 0.000 -0.000 -0.000 3/8250 420.0 0.033 0.033 0.061 0.000 -0.000 -0.000 3/8250 430.0 0.033 0.033 0.060 0.000 -0.000 -0.000 3/8250 440.0 0.032 0.032 0.058 0.000 -0.000 -0.000 3/8250 450.0 0.031 0.031 0.057 0.000 -0.000 -0.000 3/8250 460.0 0.030 0.030 0.056 0.000 -0.000 -0.000 3/8250 470.0 0.030 0.030 0.054 0.000 -0.000 -0.000 3/8250 480.0 0.029 0.029 0.053 0.000 -0.000 -0.000 3/8250 490.0 0.029 0.029 0.052 0.000 -0.000 -0.000 3/8250 500.0 0.028 0.028 0.051 0.000 -0.000 -0.000 3/8250 510.0 0.027 0.027 0.050 0.000 -0.000 -0.000 3/8250 520.0 0.027 0.027 0.049 0.000 -0.000 -0.000 3/8250 530.0 0.026 0.026 0.048 0.000 -0.000 -0.000 3/8250 540.0 0.026 0.026 0.047 0.000 -0.000 -0.000 3/8250 550.0 0.025 0.025 0.047 0.000 -0.000 -0.000 3/8250 560.0 0.025 0.025 0.046 0.000 -0.000 -0.000 3/8250 570.0 0.025 0.025 0.045 0.000 -0.000 -0.000 3/8250 580.0 0.024 0.024 0.044 0.000 -0.000 -0.000 3/8250 590.0 0.024 0.024 0.043 0.000 -0.000 -0.000 3/8250 600.0 0.023 0.023 0.043 0.000 -0.000 -0.000 3/8250 610.0 0.023 0.023 0.042 0.000 -0.000 -0.000 3/8250 620.0 0.023 0.023 0.041 0.000 -0.000 -0.000 3/8250 630.0 0.022 0.022 0.041 0.000 -0.000 -0.000 3/8250 640.0 0.022 0.022 0.040 0.000 -0.000 -0.000 3/8250 650.0 0.022 0.022 0.039 0.000 -0.000 -0.000 3/8250 660.0 0.021 0.021 0.039 0.000 -0.000 -0.000 3/8250 670.0 0.021 0.021 0.038 0.000 -0.000 -0.000 3/8250 680.0 0.021 0.021 0.038 0.000 -0.000 -0.000 3/8250 690.0 0.020 0.020 0.037 0.000 -0.000 -0.000 3/8250 700.0 0.020 0.020 0.037 0.000 -0.000 -0.000 3/8250 710.0 0.020 0.020 0.036 0.000 -0.000 -0.000 3/8250 720.0 0.019 0.019 0.036 0.000 -0.000 -0.000 3/8250 730.0 0.019 0.019 0.035 0.000 -0.000 -0.000 3/8250 740.0 0.019 0.019 0.035 0.000 -0.000 -0.000 3/8250 750.0 0.019 0.019 0.034 0.000 -0.000 -0.000 3/8250 760.0 0.018 0.018 0.034 0.000 -0.000 -0.000 3/8250 770.0 0.018 0.018 0.033 0.000 -0.000 -0.000 3/8250 780.0 0.018 0.018 0.033 0.000 -0.000 -0.000 3/8250 790.0 0.018 0.018 0.032 0.000 -0.000 -0.000 3/8250 800.0 0.017 0.017 0.032 0.000 -0.000 -0.000 3/8250 810.0 0.017 0.017 0.032 0.000 -0.000 -0.000 3/8250 820.0 0.017 0.017 0.031 0.000 -0.000 -0.000 3/8250 830.0 0.017 0.017 0.031 0.000 -0.000 -0.000 3/8250 840.0 0.017 0.017 0.031 0.000 -0.000 -0.000 3/8250 850.0 0.016 0.016 0.030 0.000 -0.000 -0.000 3/8250 860.0 0.016 0.016 0.030 0.000 -0.000 -0.000 3/8250 870.0 0.016 0.016 0.029 0.000 -0.000 -0.000 3/8250 880.0 0.016 0.016 0.029 0.000 -0.000 -0.000 3/8250 890.0 0.016 0.016 0.029 0.000 -0.000 -0.000 3/8250 900.0 0.016 0.016 0.028 0.000 -0.000 -0.000 3/8250 910.0 0.015 0.015 0.028 0.000 -0.000 -0.000 3/8250 920.0 0.015 0.015 0.028 0.000 -0.000 -0.000 3/8250 930.0 0.015 0.015 0.028 0.000 -0.000 -0.000 3/8250 940.0 0.015 0.015 0.027 0.000 -0.000 -0.000 3/8250 950.0 0.015 0.015 0.027 0.000 -0.000 -0.000 3/8250 960.0 0.015 0.015 0.027 0.000 -0.000 -0.000 3/8250 970.0 0.014 0.014 0.026 0.000 -0.000 -0.000 3/8250 980.0 0.014 0.014 0.026 0.000 -0.000 -0.000 3/8250 990.0 0.014 0.014 0.026 0.000 -0.000 -0.000 3/8250 1000.0 0.014 0.014 0.026 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 05:27:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|