----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:30:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.567956049896214 3.792011193433202 5.510676573333327 b -6.567956049896201 3.792011193433202 5.510676573333327 c 0.000000000000006 -7.584022386866416 5.510676573333327 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *3 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 4 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 *5 Cl 0.36390707706269 0.75000000000000 0.13609292293731 35.453 6 Cl 0.75000000000000 0.13609292293731 0.36390707706269 35.453 7 Cl 0.13609292293731 0.36390707706269 0.75000000000000 35.453 8 Cl 0.63609292293731 0.25000000000000 0.86390707706269 35.453 9 Cl 0.25000000000000 0.86390707706269 0.63609292293731 35.453 10 Cl 0.86390707706269 0.63609292293731 0.25000000000000 35.453 *11 Cs 0.93510333501488 0.05595026526285 0.71125764721219 132.905 12 Cs 0.71125764721219 0.93510333501488 0.05595026526285 132.905 13 Cs 0.05595026526285 0.71125764721219 0.93510333501488 132.905 14 Cs 0.44404973473715 0.56489666498512 0.78874235278781 132.905 15 Cs 0.56489666498512 0.78874235278781 0.44404973473715 132.905 16 Cs 0.78874235278781 0.44404973473716 0.56489666498512 132.905 17 Cs 0.28874235278781 0.06489666498512 0.94404973473715 132.905 18 Cs 0.06489666498512 0.94404973473715 0.28874235278781 132.905 19 Cs 0.94404973473715 0.28874235278781 0.06489666498512 132.905 20 Cs 0.55595026526285 0.43510333501488 0.21125764721219 132.905 21 Cs 0.43510333501488 0.21125764721219 0.55595026526284 132.905 22 Cs 0.21125764721219 0.55595026526285 0.43510333501488 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.135912099792415 0.000000000000000 0.000000000000000 b -6.567956049896208 11.376033580299620 0.000000000000000 c 0.000000000000000 0.000000000000000 16.532029719999997 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.16666666666667 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 4 O 0.66666666666667 0.33333333333333 0.33333333333333 15.999 > 2 5 O 0.66666666666667 0.33333333333333 0.83333333333333 15.999 > 1 6 O 0.33333333333333 0.66666666666667 0.66666666666667 15.999 > 2 *7 Cl 0.33333333333333 0.66666666666667 0.41666666666667 35.453 > 3 8 Cl 0.33333333333333 0.66666666666667 0.91666666666667 35.453 > 4 *9 Cl 0.28057374372936 0.94724041039602 0.08333333333333 35.453 > 5 10 Cl 0.66666666666667 0.71942625627064 0.08333333333333 35.453 > 6 11 Cl 0.05275958960398 0.33333333333333 0.08333333333333 35.453 > 7 12 Cl 0.38609292293731 0.38609292293731 0.25000000000000 35.453 > 8 13 Cl 0.00000000000000 0.61390707706269 0.25000000000000 35.453 > 9 14 Cl 0.61390707706269 0.00000000000000 0.25000000000000 35.453 > 10 15 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 3 16 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 4 17 Cl 0.94724041039602 0.28057374372936 0.41666666666667 35.453 > 5 18 Cl 0.33333333333333 0.05275958960398 0.41666666666667 35.453 > 6 19 Cl 0.71942625627064 0.66666666666667 0.41666666666667 35.453 > 7 20 Cl 0.05275958960398 0.71942625627064 0.58333333333333 35.453 > 8 21 Cl 0.66666666666667 0.94724041039602 0.58333333333333 35.453 > 9 22 Cl 0.28057374372936 0.33333333333333 0.58333333333333 35.453 > 10 23 Cl 0.66666666666667 0.33333333333333 0.08333333333333 35.453 > 3 24 Cl 0.66666666666667 0.33333333333333 0.58333333333333 35.453 > 4 25 Cl 0.61390707706269 0.61390707706269 0.75000000000000 35.453 > 5 26 Cl 0.00000000000000 0.38609292293731 0.75000000000000 35.453 > 6 27 Cl 0.38609292293731 0.00000000000000 0.75000000000000 35.453 > 7 28 Cl 0.71942625627064 0.05275958960398 0.91666666666667 35.453 > 8 29 Cl 0.33333333333333 0.28057374372936 0.91666666666667 35.453 > 9 30 Cl 0.94724041039602 0.66666666666667 0.91666666666667 35.453 > 10 *31 Cs 0.70099958585157 0.52284610195111 0.23410374916331 132.905 > 11 32 Cs 0.47715389804889 0.17815348390046 0.23410374916331 132.905 > 12 33 Cs 0.82184651609954 0.29900041414843 0.23410374916331 132.905 > 13 34 Cs 0.17815348390046 0.47715389804889 0.26589625083669 132.905 > 14 35 Cs 0.29900041414843 0.82184651609954 0.26589625083669 132.905 > 15 36 Cs 0.52284610195111 0.70099958585157 0.26589625083669 132.905 > 16 37 Cs 0.18951276861778 0.15517984943287 0.09922958417003 132.905 > 17 38 Cs 0.96566708081509 0.81048723138222 0.09922958417003 132.905 > 18 39 Cs 0.84482015056713 0.03433291918491 0.09922958417003 132.905 > 19 40 Cs 0.48851318276621 0.85617943528445 0.06743708249664 132.905 > 20 41 Cs 0.36766625251824 0.51148681723379 0.06743708249664 132.905 > 21 42 Cs 0.14382056471555 0.63233374748176 0.06743708249664 132.905 > 22 43 Cs 0.36766625251824 0.85617943528445 0.56743708249664 132.905 > 11 44 Cs 0.14382056471555 0.51148681723379 0.56743708249664 132.905 > 12 45 Cs 0.48851318276621 0.63233374748176 0.56743708249664 132.905 > 13 46 Cs 0.84482015056713 0.81048723138222 0.59922958417003 132.905 > 14 47 Cs 0.96566708081509 0.15517984943287 0.59922958417003 132.905 > 15 48 Cs 0.18951276861778 0.03433291918491 0.59922958417003 132.905 > 16 49 Cs 0.85617943528445 0.48851318276621 0.43256291750336 132.905 > 17 50 Cs 0.63233374748176 0.14382056471555 0.43256291750336 132.905 > 18 51 Cs 0.51148681723379 0.36766625251824 0.43256291750336 132.905 > 19 52 Cs 0.15517984943287 0.18951276861778 0.40077041582997 132.905 > 20 53 Cs 0.03433291918491 0.84482015056713 0.40077041582997 132.905 > 21 54 Cs 0.81048723138222 0.96566708081509 0.40077041582997 132.905 > 22 55 Cs 0.03433291918491 0.18951276861778 0.90077041582997 132.905 > 11 56 Cs 0.81048723138222 0.84482015056713 0.90077041582997 132.905 > 12 57 Cs 0.15517984943287 0.96566708081509 0.90077041582997 132.905 > 13 58 Cs 0.51148681723379 0.14382056471555 0.93256291750336 132.905 > 14 59 Cs 0.63233374748176 0.48851318276621 0.93256291750336 132.905 > 15 60 Cs 0.85617943528445 0.36766625251824 0.93256291750336 132.905 > 16 61 Cs 0.52284610195111 0.82184651609954 0.76589625083669 132.905 > 17 62 Cs 0.29900041414843 0.47715389804889 0.76589625083669 132.905 > 18 63 Cs 0.17815348390046 0.70099958585157 0.76589625083669 132.905 > 19 64 Cs 0.82184651609954 0.52284610195111 0.73410374916331 132.905 > 20 65 Cs 0.70099958585157 0.17815348390046 0.73410374916331 132.905 > 21 66 Cs 0.47715389804889 0.29900041414843 0.73410374916331 132.905 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.135912099792415 0.000000000000000 0.000000000000000 b -6.567956049896208 11.376033580299620 0.000000000000000 c 0.000000000000000 0.000000000000000 16.532029719999997 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.16666666666667 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 4 O 0.66666666666667 0.33333333333333 0.33333333333333 15.999 > 2 5 O 0.66666666666667 0.33333333333333 0.83333333333333 15.999 > 1 6 O 0.33333333333333 0.66666666666667 0.66666666666667 15.999 > 2 *7 Cl 0.33333333333333 0.66666666666667 0.41666666666667 35.453 > 3 8 Cl 0.33333333333333 0.66666666666667 0.91666666666667 35.453 > 4 *9 Cl 0.28057374372936 0.94724041039602 0.08333333333333 35.453 > 5 10 Cl 0.66666666666667 0.71942625627064 0.08333333333333 35.453 > 6 11 Cl 0.05275958960398 0.33333333333333 0.08333333333333 35.453 > 7 12 Cl 0.38609292293731 0.38609292293731 0.25000000000000 35.453 > 8 13 Cl 0.00000000000000 0.61390707706269 0.25000000000000 35.453 > 9 14 Cl 0.61390707706269 0.00000000000000 0.25000000000000 35.453 > 10 15 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 3 16 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 4 17 Cl 0.94724041039602 0.28057374372936 0.41666666666667 35.453 > 5 18 Cl 0.33333333333333 0.05275958960398 0.41666666666667 35.453 > 6 19 Cl 0.71942625627064 0.66666666666667 0.41666666666667 35.453 > 7 20 Cl 0.05275958960398 0.71942625627064 0.58333333333333 35.453 > 8 21 Cl 0.66666666666667 0.94724041039602 0.58333333333333 35.453 > 9 22 Cl 0.28057374372936 0.33333333333333 0.58333333333333 35.453 > 10 23 Cl 0.66666666666667 0.33333333333333 0.08333333333333 35.453 > 3 24 Cl 0.66666666666667 0.33333333333333 0.58333333333333 35.453 > 4 25 Cl 0.61390707706269 0.61390707706269 0.75000000000000 35.453 > 5 26 Cl 0.00000000000000 0.38609292293731 0.75000000000000 35.453 > 6 27 Cl 0.38609292293731 0.00000000000000 0.75000000000000 35.453 > 7 28 Cl 0.71942625627064 0.05275958960398 0.91666666666667 35.453 > 8 29 Cl 0.33333333333333 0.28057374372936 0.91666666666667 35.453 > 9 30 Cl 0.94724041039602 0.66666666666667 0.91666666666667 35.453 > 10 *31 Cs 0.70099958585157 0.52284610195111 0.23410374916331 132.905 > 11 32 Cs 0.47715389804889 0.17815348390046 0.23410374916331 132.905 > 12 33 Cs 0.82184651609954 0.29900041414843 0.23410374916331 132.905 > 13 34 Cs 0.17815348390046 0.47715389804889 0.26589625083669 132.905 > 14 35 Cs 0.29900041414843 0.82184651609954 0.26589625083669 132.905 > 15 36 Cs 0.52284610195111 0.70099958585157 0.26589625083669 132.905 > 16 37 Cs 0.18951276861778 0.15517984943287 0.09922958417003 132.905 > 17 38 Cs 0.96566708081509 0.81048723138222 0.09922958417003 132.905 > 18 39 Cs 0.84482015056713 0.03433291918491 0.09922958417003 132.905 > 19 40 Cs 0.48851318276621 0.85617943528445 0.06743708249664 132.905 > 20 41 Cs 0.36766625251824 0.51148681723379 0.06743708249664 132.905 > 21 42 Cs 0.14382056471555 0.63233374748176 0.06743708249664 132.905 > 22 43 Cs 0.36766625251824 0.85617943528445 0.56743708249664 132.905 > 11 44 Cs 0.14382056471555 0.51148681723379 0.56743708249664 132.905 > 12 45 Cs 0.48851318276621 0.63233374748176 0.56743708249664 132.905 > 13 46 Cs 0.84482015056713 0.81048723138222 0.59922958417003 132.905 > 14 47 Cs 0.96566708081509 0.15517984943287 0.59922958417003 132.905 > 15 48 Cs 0.18951276861778 0.03433291918491 0.59922958417003 132.905 > 16 49 Cs 0.85617943528445 0.48851318276621 0.43256291750336 132.905 > 17 50 Cs 0.63233374748176 0.14382056471555 0.43256291750336 132.905 > 18 51 Cs 0.51148681723379 0.36766625251824 0.43256291750336 132.905 > 19 52 Cs 0.15517984943287 0.18951276861778 0.40077041582997 132.905 > 20 53 Cs 0.03433291918491 0.84482015056713 0.40077041582997 132.905 > 21 54 Cs 0.81048723138222 0.96566708081509 0.40077041582997 132.905 > 22 55 Cs 0.03433291918491 0.18951276861778 0.90077041582997 132.905 > 11 56 Cs 0.81048723138222 0.84482015056713 0.90077041582997 132.905 > 12 57 Cs 0.15517984943287 0.96566708081509 0.90077041582997 132.905 > 13 58 Cs 0.51148681723379 0.14382056471555 0.93256291750336 132.905 > 14 59 Cs 0.63233374748176 0.48851318276621 0.93256291750336 132.905 > 15 60 Cs 0.85617943528445 0.36766625251824 0.93256291750336 132.905 > 16 61 Cs 0.52284610195111 0.82184651609954 0.76589625083669 132.905 > 17 62 Cs 0.29900041414843 0.47715389804889 0.76589625083669 132.905 > 18 63 Cs 0.17815348390046 0.70099958585157 0.76589625083669 132.905 > 19 64 Cs 0.82184651609954 0.52284610195111 0.73410374916331 132.905 > 20 65 Cs 0.70099958585157 0.17815348390046 0.73410374916331 132.905 > 21 66 Cs 0.47715389804889 0.29900041414843 0.73410374916331 132.905 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8730867 0.0000000 0.0000000 0.0000000 2.8730867 0.0000000 0.0000000 0.0000000 2.8747230 -------------------------- Born effective charges -------------------------- 1 O -2.4581410 -0.0235201 0.0000000 0.0235201 -2.4581410 -0.0000000 0.0000000 -0.0000000 -2.5362918 2 O -2.4581410 0.0235201 0.0000000 -0.0235201 -2.4581410 -0.0000000 0.0000000 -0.0000000 -2.5362918 3 Cl -1.0690490 0.0000000 0.0000000 0.0000000 -1.0690490 -0.0000000 0.0000000 -0.0000000 -1.6423942 4 Cl -1.0690490 0.0000000 0.0000000 0.0000000 -1.0690490 -0.0000000 0.0000000 -0.0000000 -1.6423942 5 Cl -1.3985093 0.0745327 -0.1529817 0.0745327 -1.3124464 0.0883241 -0.1197502 0.0691378 -1.2238144 6 Cl -1.3985093 -0.0745327 0.1529817 -0.0745327 -1.3124464 0.0883241 0.1197502 0.0691378 -1.2238144 7 Cl -1.2694149 0.0000000 0.0000000 0.0000000 -1.4415407 -0.1766481 0.0000000 -0.1382757 -1.2238144 8 Cl -1.3985093 0.0745327 -0.1529817 0.0745327 -1.3124464 0.0883241 -0.1197502 0.0691378 -1.2238144 9 Cl -1.3985093 -0.0745327 0.1529817 -0.0745327 -1.3124464 0.0883241 0.1197502 0.0691378 -1.2238144 10 Cl -1.2694149 0.0000000 0.0000000 0.0000000 -1.4415407 -0.1766481 0.0000000 -0.1382757 -1.2238144 11 Cs 1.1650334 -0.1358092 0.0963062 -0.1181082 1.3661744 -0.1943404 0.1024706 -0.1731618 1.3083548 12 Cs 1.2059396 0.1417254 0.1201506 0.1594264 1.3252682 0.1805738 0.0987272 0.1753230 1.3083548 13 Cs 1.4258386 -0.0324677 -0.2164568 -0.0147667 1.1053692 0.0137665 -0.2011978 -0.0021612 1.3083548 14 Cs 1.1650334 0.1358092 -0.0963062 0.1181082 1.3661744 -0.1943404 -0.1024706 -0.1731618 1.3083548 15 Cs 1.2059396 -0.1417254 -0.1201506 -0.1594264 1.3252682 0.1805738 -0.0987272 0.1753230 1.3083548 16 Cs 1.4258386 0.0324677 0.2164568 0.0147667 1.1053692 0.0137665 0.2011978 -0.0021612 1.3083548 17 Cs 1.2059396 0.1417254 0.1201506 0.1594264 1.3252682 0.1805738 0.0987272 0.1753230 1.3083548 18 Cs 1.1650334 -0.1358092 0.0963062 -0.1181082 1.3661744 -0.1943404 0.1024706 -0.1731618 1.3083548 19 Cs 1.4258386 -0.0324677 -0.2164568 -0.0147667 1.1053692 0.0137665 -0.2011978 -0.0021612 1.3083548 20 Cs 1.1650334 0.1358092 -0.0963062 0.1181082 1.3661744 -0.1943404 -0.1024706 -0.1731618 1.3083548 21 Cs 1.2059396 -0.1417254 -0.1201506 -0.1594264 1.3252682 0.1805738 -0.0987272 0.1753230 1.3083548 22 Cs 1.4258386 0.0324677 0.2164568 0.0147667 1.1053692 0.0137665 0.2011978 -0.0021612 1.3083548 ---------------------------------------------------------------------------- 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: 300 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.337 Solver_block: 200 / 240 - Time: 0.342 Solver_block: 240 / 240 - Time: 0.251 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.026 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 198/198 Permutation basis: 8409/8409 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 300 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:30:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:30:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 6.567956049896214 3.792011193433202 5.510676573333327 b -6.567956049896201 3.792011193433202 5.510676573333327 c 0.000000000000006 -7.584022386866416 5.510676573333327 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 4 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 5 Cl 0.36390707706269 0.75000000000000 0.13609292293731 35.453 6 Cl 0.75000000000000 0.13609292293731 0.36390707706269 35.453 7 Cl 0.13609292293731 0.36390707706269 0.75000000000000 35.453 8 Cl 0.63609292293731 0.25000000000000 0.86390707706269 35.453 9 Cl 0.25000000000000 0.86390707706269 0.63609292293731 35.453 10 Cl 0.86390707706269 0.63609292293731 0.25000000000000 35.453 11 Cs 0.93510333501488 0.05595026526285 0.71125764721219 132.905 12 Cs 0.71125764721219 0.93510333501488 0.05595026526285 132.905 13 Cs 0.05595026526285 0.71125764721219 0.93510333501488 132.905 14 Cs 0.44404973473715 0.56489666498512 0.78874235278781 132.905 15 Cs 0.56489666498512 0.78874235278781 0.44404973473715 132.905 16 Cs 0.78874235278781 0.44404973473716 0.56489666498512 132.905 17 Cs 0.28874235278781 0.06489666498512 0.94404973473715 132.905 18 Cs 0.06489666498512 0.94404973473715 0.28874235278781 132.905 19 Cs 0.94404973473715 0.28874235278781 0.06489666498512 132.905 20 Cs 0.55595026526285 0.43510333501488 0.21125764721219 132.905 21 Cs 0.43510333501488 0.21125764721219 0.55595026526284 132.905 22 Cs 0.21125764721219 0.55595026526285 0.43510333501488 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.135912099792415 0.000000000000000 0.000000000000000 b -6.567956049896208 11.376033580299620 0.000000000000000 c 0.000000000000000 0.000000000000000 16.532029719999997 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.16666666666667 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 4 O 0.66666666666667 0.33333333333333 0.33333333333333 15.999 > 2 5 O 0.66666666666667 0.33333333333333 0.83333333333333 15.999 > 1 6 O 0.33333333333333 0.66666666666667 0.66666666666667 15.999 > 2 7 Cl 0.33333333333333 0.66666666666667 0.41666666666667 35.453 > 7 8 Cl 0.33333333333333 0.66666666666667 0.91666666666667 35.453 > 8 9 Cl 0.28057374372936 0.94724041039602 0.08333333333333 35.453 > 9 10 Cl 0.66666666666667 0.71942625627064 0.08333333333333 35.453 > 10 11 Cl 0.05275958960398 0.33333333333333 0.08333333333333 35.453 > 11 12 Cl 0.38609292293731 0.38609292293731 0.25000000000000 35.453 > 12 13 Cl 0.00000000000000 0.61390707706269 0.25000000000000 35.453 > 13 14 Cl 0.61390707706269 0.00000000000000 0.25000000000000 35.453 > 14 15 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 7 16 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 8 17 Cl 0.94724041039602 0.28057374372936 0.41666666666667 35.453 > 9 18 Cl 0.33333333333333 0.05275958960398 0.41666666666667 35.453 > 10 19 Cl 0.71942625627064 0.66666666666667 0.41666666666667 35.453 > 11 20 Cl 0.05275958960398 0.71942625627064 0.58333333333333 35.453 > 12 21 Cl 0.66666666666667 0.94724041039602 0.58333333333333 35.453 > 13 22 Cl 0.28057374372936 0.33333333333333 0.58333333333333 35.453 > 14 23 Cl 0.66666666666667 0.33333333333333 0.08333333333333 35.453 > 7 24 Cl 0.66666666666667 0.33333333333333 0.58333333333333 35.453 > 8 25 Cl 0.61390707706269 0.61390707706269 0.75000000000000 35.453 > 9 26 Cl 0.00000000000000 0.38609292293731 0.75000000000000 35.453 > 10 27 Cl 0.38609292293731 0.00000000000000 0.75000000000000 35.453 > 11 28 Cl 0.71942625627064 0.05275958960398 0.91666666666667 35.453 > 12 29 Cl 0.33333333333333 0.28057374372936 0.91666666666667 35.453 > 13 30 Cl 0.94724041039602 0.66666666666667 0.91666666666667 35.453 > 14 31 Cs 0.70099958585157 0.52284610195111 0.23410374916331 132.905 > 31 32 Cs 0.47715389804889 0.17815348390046 0.23410374916331 132.905 > 32 33 Cs 0.82184651609954 0.29900041414843 0.23410374916331 132.905 > 33 34 Cs 0.17815348390046 0.47715389804889 0.26589625083669 132.905 > 34 35 Cs 0.29900041414843 0.82184651609954 0.26589625083669 132.905 > 35 36 Cs 0.52284610195111 0.70099958585157 0.26589625083669 132.905 > 36 37 Cs 0.18951276861778 0.15517984943287 0.09922958417003 132.905 > 37 38 Cs 0.96566708081509 0.81048723138222 0.09922958417003 132.905 > 38 39 Cs 0.84482015056713 0.03433291918491 0.09922958417003 132.905 > 39 40 Cs 0.48851318276621 0.85617943528445 0.06743708249664 132.905 > 40 41 Cs 0.36766625251824 0.51148681723379 0.06743708249664 132.905 > 41 42 Cs 0.14382056471555 0.63233374748176 0.06743708249664 132.905 > 42 43 Cs 0.36766625251824 0.85617943528445 0.56743708249664 132.905 > 31 44 Cs 0.14382056471555 0.51148681723379 0.56743708249664 132.905 > 32 45 Cs 0.48851318276621 0.63233374748176 0.56743708249664 132.905 > 33 46 Cs 0.84482015056713 0.81048723138222 0.59922958417003 132.905 > 34 47 Cs 0.96566708081509 0.15517984943287 0.59922958417003 132.905 > 35 48 Cs 0.18951276861778 0.03433291918491 0.59922958417003 132.905 > 36 49 Cs 0.85617943528445 0.48851318276621 0.43256291750336 132.905 > 37 50 Cs 0.63233374748176 0.14382056471555 0.43256291750336 132.905 > 38 51 Cs 0.51148681723379 0.36766625251824 0.43256291750336 132.905 > 39 52 Cs 0.15517984943287 0.18951276861778 0.40077041582997 132.905 > 40 53 Cs 0.03433291918491 0.84482015056713 0.40077041582997 132.905 > 41 54 Cs 0.81048723138222 0.96566708081509 0.40077041582997 132.905 > 42 55 Cs 0.03433291918491 0.18951276861778 0.90077041582997 132.905 > 31 56 Cs 0.81048723138222 0.84482015056713 0.90077041582997 132.905 > 32 57 Cs 0.15517984943287 0.96566708081509 0.90077041582997 132.905 > 33 58 Cs 0.51148681723379 0.14382056471555 0.93256291750336 132.905 > 34 59 Cs 0.63233374748176 0.48851318276621 0.93256291750336 132.905 > 35 60 Cs 0.85617943528445 0.36766625251824 0.93256291750336 132.905 > 36 61 Cs 0.52284610195111 0.82184651609954 0.76589625083669 132.905 > 37 62 Cs 0.29900041414843 0.47715389804889 0.76589625083669 132.905 > 38 63 Cs 0.17815348390046 0.70099958585157 0.76589625083669 132.905 > 39 64 Cs 0.82184651609954 0.52284610195111 0.73410374916331 132.905 > 40 65 Cs 0.70099958585157 0.17815348390046 0.73410374916331 132.905 > 41 66 Cs 0.47715389804889 0.29900041414843 0.73410374916331 132.905 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8730867 0.0000000 0.0000000 0.0000000 2.8730867 0.0000000 0.0000000 0.0000000 2.8747230 -------------------------- Born effective charges -------------------------- 1 O -2.4581410 -0.0235201 0.0000000 0.0235201 -2.4581410 -0.0000000 0.0000000 -0.0000000 -2.5362918 2 O -2.4581410 0.0235201 0.0000000 -0.0235201 -2.4581410 -0.0000000 0.0000000 -0.0000000 -2.5362918 3 Cl -1.0690490 0.0000000 0.0000000 0.0000000 -1.0690490 -0.0000000 0.0000000 -0.0000000 -1.6423942 4 Cl -1.0690490 0.0000000 0.0000000 0.0000000 -1.0690490 -0.0000000 0.0000000 -0.0000000 -1.6423942 5 Cl -1.3985093 0.0745327 -0.1529817 0.0745327 -1.3124464 0.0883241 -0.1197502 0.0691378 -1.2238144 6 Cl -1.3985093 -0.0745327 0.1529817 -0.0745327 -1.3124464 0.0883241 0.1197502 0.0691378 -1.2238144 7 Cl -1.2694149 0.0000000 0.0000000 0.0000000 -1.4415407 -0.1766481 0.0000000 -0.1382757 -1.2238144 8 Cl -1.3985093 0.0745327 -0.1529817 0.0745327 -1.3124464 0.0883241 -0.1197502 0.0691378 -1.2238144 9 Cl -1.3985093 -0.0745327 0.1529817 -0.0745327 -1.3124464 0.0883241 0.1197502 0.0691378 -1.2238144 10 Cl -1.2694149 0.0000000 0.0000000 0.0000000 -1.4415407 -0.1766481 0.0000000 -0.1382757 -1.2238144 11 Cs 1.1650334 -0.1358092 0.0963062 -0.1181082 1.3661744 -0.1943404 0.1024706 -0.1731618 1.3083548 12 Cs 1.2059396 0.1417254 0.1201506 0.1594264 1.3252682 0.1805738 0.0987272 0.1753230 1.3083548 13 Cs 1.4258386 -0.0324677 -0.2164568 -0.0147667 1.1053692 0.0137665 -0.2011978 -0.0021612 1.3083548 14 Cs 1.1650334 0.1358092 -0.0963062 0.1181082 1.3661744 -0.1943404 -0.1024706 -0.1731618 1.3083548 15 Cs 1.2059396 -0.1417254 -0.1201506 -0.1594264 1.3252682 0.1805738 -0.0987272 0.1753230 1.3083548 16 Cs 1.4258386 0.0324677 0.2164568 0.0147667 1.1053692 0.0137665 0.2011978 -0.0021612 1.3083548 17 Cs 1.2059396 0.1417254 0.1201506 0.1594264 1.3252682 0.1805738 0.0987272 0.1753230 1.3083548 18 Cs 1.1650334 -0.1358092 0.0963062 -0.1181082 1.3661744 -0.1943404 0.1024706 -0.1731618 1.3083548 19 Cs 1.4258386 -0.0324677 -0.2164568 -0.0147667 1.1053692 0.0137665 -0.2011978 -0.0021612 1.3083548 20 Cs 1.1650334 0.1358092 -0.0963062 0.1181082 1.3661744 -0.1943404 -0.1024706 -0.1731618 1.3083548 21 Cs 1.2059396 -0.1417254 -0.1201506 -0.1594264 1.3252682 0.1805738 -0.0987272 0.1753230 1.3083548 22 Cs 1.4258386 0.0324677 0.2164568 0.0147667 1.1053692 0.0137665 0.2011978 -0.0021612 1.3083548 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, 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[ 9, 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[ 31, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zxx) -0.00000000 (zxx) -0.00000000 (zxx) 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 08:31:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:31:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.567956049896214 3.792011193433202 5.510676573333327 b -6.567956049896201 3.792011193433202 5.510676573333327 c 0.000000000000006 -7.584022386866416 5.510676573333327 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 4 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 5 Cl 0.36390707706269 0.75000000000000 0.13609292293731 35.453 6 Cl 0.75000000000000 0.13609292293731 0.36390707706269 35.453 7 Cl 0.13609292293731 0.36390707706269 0.75000000000000 35.453 8 Cl 0.63609292293731 0.25000000000000 0.86390707706269 35.453 9 Cl 0.25000000000000 0.86390707706269 0.63609292293731 35.453 10 Cl 0.86390707706269 0.63609292293731 0.25000000000000 35.453 11 Cs 0.93510333501488 0.05595026526285 0.71125764721219 132.905 12 Cs 0.71125764721219 0.93510333501488 0.05595026526285 132.905 13 Cs 0.05595026526285 0.71125764721219 0.93510333501488 132.905 14 Cs 0.44404973473715 0.56489666498512 0.78874235278781 132.905 15 Cs 0.56489666498512 0.78874235278781 0.44404973473715 132.905 16 Cs 0.78874235278781 0.44404973473716 0.56489666498512 132.905 17 Cs 0.28874235278781 0.06489666498512 0.94404973473715 132.905 18 Cs 0.06489666498512 0.94404973473715 0.28874235278781 132.905 19 Cs 0.94404973473715 0.28874235278781 0.06489666498512 132.905 20 Cs 0.55595026526285 0.43510333501488 0.21125764721219 132.905 21 Cs 0.43510333501488 0.21125764721219 0.55595026526284 132.905 22 Cs 0.21125764721219 0.55595026526285 0.43510333501488 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.135912099792415 0.000000000000000 0.000000000000000 b -6.567956049896208 11.376033580299620 0.000000000000000 c 0.000000000000000 0.000000000000000 16.532029719999997 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.16666666666667 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 4 O 0.66666666666667 0.33333333333333 0.33333333333333 15.999 > 2 5 O 0.66666666666667 0.33333333333333 0.83333333333333 15.999 > 1 6 O 0.33333333333333 0.66666666666667 0.66666666666667 15.999 > 2 7 Cl 0.33333333333333 0.66666666666667 0.41666666666667 35.453 > 7 8 Cl 0.33333333333333 0.66666666666667 0.91666666666667 35.453 > 8 9 Cl 0.28057374372936 0.94724041039602 0.08333333333333 35.453 > 9 10 Cl 0.66666666666667 0.71942625627064 0.08333333333333 35.453 > 10 11 Cl 0.05275958960398 0.33333333333333 0.08333333333333 35.453 > 11 12 Cl 0.38609292293731 0.38609292293731 0.25000000000000 35.453 > 12 13 Cl 0.00000000000000 0.61390707706269 0.25000000000000 35.453 > 13 14 Cl 0.61390707706269 0.00000000000000 0.25000000000000 35.453 > 14 15 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 7 16 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 8 17 Cl 0.94724041039602 0.28057374372936 0.41666666666667 35.453 > 9 18 Cl 0.33333333333333 0.05275958960398 0.41666666666667 35.453 > 10 19 Cl 0.71942625627064 0.66666666666667 0.41666666666667 35.453 > 11 20 Cl 0.05275958960398 0.71942625627064 0.58333333333333 35.453 > 12 21 Cl 0.66666666666667 0.94724041039602 0.58333333333333 35.453 > 13 22 Cl 0.28057374372936 0.33333333333333 0.58333333333333 35.453 > 14 23 Cl 0.66666666666667 0.33333333333333 0.08333333333333 35.453 > 7 24 Cl 0.66666666666667 0.33333333333333 0.58333333333333 35.453 > 8 25 Cl 0.61390707706269 0.61390707706269 0.75000000000000 35.453 > 9 26 Cl 0.00000000000000 0.38609292293731 0.75000000000000 35.453 > 10 27 Cl 0.38609292293731 0.00000000000000 0.75000000000000 35.453 > 11 28 Cl 0.71942625627064 0.05275958960398 0.91666666666667 35.453 > 12 29 Cl 0.33333333333333 0.28057374372936 0.91666666666667 35.453 > 13 30 Cl 0.94724041039602 0.66666666666667 0.91666666666667 35.453 > 14 31 Cs 0.70099958585157 0.52284610195111 0.23410374916331 132.905 > 31 32 Cs 0.47715389804889 0.17815348390046 0.23410374916331 132.905 > 32 33 Cs 0.82184651609954 0.29900041414843 0.23410374916331 132.905 > 33 34 Cs 0.17815348390046 0.47715389804889 0.26589625083669 132.905 > 34 35 Cs 0.29900041414843 0.82184651609954 0.26589625083669 132.905 > 35 36 Cs 0.52284610195111 0.70099958585157 0.26589625083669 132.905 > 36 37 Cs 0.18951276861778 0.15517984943287 0.09922958417003 132.905 > 37 38 Cs 0.96566708081509 0.81048723138222 0.09922958417003 132.905 > 38 39 Cs 0.84482015056713 0.03433291918491 0.09922958417003 132.905 > 39 40 Cs 0.48851318276621 0.85617943528445 0.06743708249664 132.905 > 40 41 Cs 0.36766625251824 0.51148681723379 0.06743708249664 132.905 > 41 42 Cs 0.14382056471555 0.63233374748176 0.06743708249664 132.905 > 42 43 Cs 0.36766625251824 0.85617943528445 0.56743708249664 132.905 > 31 44 Cs 0.14382056471555 0.51148681723379 0.56743708249664 132.905 > 32 45 Cs 0.48851318276621 0.63233374748176 0.56743708249664 132.905 > 33 46 Cs 0.84482015056713 0.81048723138222 0.59922958417003 132.905 > 34 47 Cs 0.96566708081509 0.15517984943287 0.59922958417003 132.905 > 35 48 Cs 0.18951276861778 0.03433291918491 0.59922958417003 132.905 > 36 49 Cs 0.85617943528445 0.48851318276621 0.43256291750336 132.905 > 37 50 Cs 0.63233374748176 0.14382056471555 0.43256291750336 132.905 > 38 51 Cs 0.51148681723379 0.36766625251824 0.43256291750336 132.905 > 39 52 Cs 0.15517984943287 0.18951276861778 0.40077041582997 132.905 > 40 53 Cs 0.03433291918491 0.84482015056713 0.40077041582997 132.905 > 41 54 Cs 0.81048723138222 0.96566708081509 0.40077041582997 132.905 > 42 55 Cs 0.03433291918491 0.18951276861778 0.90077041582997 132.905 > 31 56 Cs 0.81048723138222 0.84482015056713 0.90077041582997 132.905 > 32 57 Cs 0.15517984943287 0.96566708081509 0.90077041582997 132.905 > 33 58 Cs 0.51148681723379 0.14382056471555 0.93256291750336 132.905 > 34 59 Cs 0.63233374748176 0.48851318276621 0.93256291750336 132.905 > 35 60 Cs 0.85617943528445 0.36766625251824 0.93256291750336 132.905 > 36 61 Cs 0.52284610195111 0.82184651609954 0.76589625083669 132.905 > 37 62 Cs 0.29900041414843 0.47715389804889 0.76589625083669 132.905 > 38 63 Cs 0.17815348390046 0.70099958585157 0.76589625083669 132.905 > 39 64 Cs 0.82184651609954 0.52284610195111 0.73410374916331 132.905 > 40 65 Cs 0.70099958585157 0.17815348390046 0.73410374916331 132.905 > 41 66 Cs 0.47715389804889 0.29900041414843 0.73410374916331 132.905 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8730867 0.0000000 0.0000000 0.0000000 2.8730867 0.0000000 0.0000000 0.0000000 2.8747230 -------------------------- Born effective charges -------------------------- 1 O -2.4581410 -0.0235201 0.0000000 0.0235201 -2.4581410 -0.0000000 0.0000000 -0.0000000 -2.5362918 2 O -2.4581410 0.0235201 0.0000000 -0.0235201 -2.4581410 -0.0000000 0.0000000 -0.0000000 -2.5362918 3 Cl -1.0690490 0.0000000 0.0000000 0.0000000 -1.0690490 -0.0000000 0.0000000 -0.0000000 -1.6423942 4 Cl -1.0690490 0.0000000 0.0000000 0.0000000 -1.0690490 -0.0000000 0.0000000 -0.0000000 -1.6423942 5 Cl -1.3985093 0.0745327 -0.1529817 0.0745327 -1.3124464 0.0883241 -0.1197502 0.0691378 -1.2238144 6 Cl -1.3985093 -0.0745327 0.1529817 -0.0745327 -1.3124464 0.0883241 0.1197502 0.0691378 -1.2238144 7 Cl -1.2694149 0.0000000 0.0000000 0.0000000 -1.4415407 -0.1766481 0.0000000 -0.1382757 -1.2238144 8 Cl -1.3985093 0.0745327 -0.1529817 0.0745327 -1.3124464 0.0883241 -0.1197502 0.0691378 -1.2238144 9 Cl -1.3985093 -0.0745327 0.1529817 -0.0745327 -1.3124464 0.0883241 0.1197502 0.0691378 -1.2238144 10 Cl -1.2694149 0.0000000 0.0000000 0.0000000 -1.4415407 -0.1766481 0.0000000 -0.1382757 -1.2238144 11 Cs 1.1650334 -0.1358092 0.0963062 -0.1181082 1.3661744 -0.1943404 0.1024706 -0.1731618 1.3083548 12 Cs 1.2059396 0.1417254 0.1201506 0.1594264 1.3252682 0.1805738 0.0987272 0.1753230 1.3083548 13 Cs 1.4258386 -0.0324677 -0.2164568 -0.0147667 1.1053692 0.0137665 -0.2011978 -0.0021612 1.3083548 14 Cs 1.1650334 0.1358092 -0.0963062 0.1181082 1.3661744 -0.1943404 -0.1024706 -0.1731618 1.3083548 15 Cs 1.2059396 -0.1417254 -0.1201506 -0.1594264 1.3252682 0.1805738 -0.0987272 0.1753230 1.3083548 16 Cs 1.4258386 0.0324677 0.2164568 0.0147667 1.1053692 0.0137665 0.2011978 -0.0021612 1.3083548 17 Cs 1.2059396 0.1417254 0.1201506 0.1594264 1.3252682 0.1805738 0.0987272 0.1753230 1.3083548 18 Cs 1.1650334 -0.1358092 0.0963062 -0.1181082 1.3661744 -0.1943404 0.1024706 -0.1731618 1.3083548 19 Cs 1.4258386 -0.0324677 -0.2164568 -0.0147667 1.1053692 0.0137665 -0.2011978 -0.0021612 1.3083548 20 Cs 1.1650334 0.1358092 -0.0963062 0.1181082 1.3661744 -0.1943404 -0.1024706 -0.1731618 1.3083548 21 Cs 1.2059396 -0.1417254 -0.1201506 -0.1594264 1.3252682 0.1805738 -0.0987272 0.1753230 1.3083548 22 Cs 1.4258386 0.0324677 0.2164568 0.0147667 1.1053692 0.0137665 0.2011978 -0.0021612 1.3083548 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zxx) -0.00000000 (zxx) -0.00000000 (zxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.44, 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: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 0.519 ( 0.000 0.000 0.000) 0.000 0.519 ( 0.000 0.000 0.000) 0.000 1.080 ( 0.000 0.000 0.000) 0.000 1.116 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.137 ( 0.000 0.000 0.000) 0.000 1.142 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.349 ( 0.000 0.000 0.000) 0.000 1.349 ( 0.000 0.000 0.000) 0.000 1.443 ( 0.000 0.000 0.000) 0.000 1.510 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.475 ( 0.000 0.000 0.000) 0.000 2.540 ( 0.000 0.000 0.000) 0.000 2.540 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.405 ( 0.000 0.000 0.000) 0.000 3.405 ( 0.000 0.000 0.000) 0.000 3.561 ( 0.000 0.000 0.000) 0.000 3.561 ( 0.000 0.000 0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 4.281 ( 0.000 0.000 0.000) 0.000 4.602 ( 0.000 0.000 0.000) 0.000 6.489 ( 0.000 0.000 0.000) 0.000 6.489 ( 0.000 0.000 0.000) 0.000 6.503 ( 0.000 0.000 0.000) 0.000 6.807 ( 0.000 0.000 0.000) 0.000 6.807 ( 0.000 0.000 0.000) 0.000 6.842 ( 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: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( 9.737 5.621 6.875) 13.178 0.297 ( 9.405 5.430 7.723) 13.326 0.498 ( 14.552 8.401 14.048) 21.901 0.589 ( 4.390 2.534 2.245) 5.544 0.613 ( 3.493 2.016 7.826) 8.804 1.021 ( -2.959 -1.708 -1.715) 3.823 1.063 ( -1.613 -0.931 -1.873) 2.642 1.100 ( -1.803 -1.041 -2.090) 2.950 1.115 ( -0.854 -0.493 -1.092) 1.472 1.166 ( 0.310 0.179 2.168) 2.197 1.178 ( 1.306 0.754 1.453) 2.094 1.253 ( -1.248 -0.720 -4.725) 4.940 1.254 ( -1.826 -1.054 -2.179) 3.032 1.330 ( -3.668 -2.117 1.801) 4.602 1.370 ( -2.345 -1.354 -1.086) 2.917 1.390 ( 0.257 0.149 2.945) 2.960 1.477 ( -0.795 -0.459 -4.740) 4.828 1.527 ( -1.123 -0.649 -0.503) 1.391 1.572 ( 2.321 1.340 1.123) 2.906 1.600 ( 2.565 1.481 -0.997) 3.125 1.608 ( 2.006 1.158 3.767) 4.422 1.698 ( -3.369 -1.945 -2.993) 4.908 1.704 ( 0.713 0.412 -1.266) 1.511 1.718 ( -2.274 -1.313 3.844) 4.655 1.795 ( -0.001 -0.001 0.493) 0.493 1.823 ( -2.166 -1.250 0.435) 2.538 1.834 ( -3.262 -1.883 1.014) 3.901 1.921 ( 1.311 0.757 -2.475) 2.901 1.931 ( 0.815 0.471 -1.842) 2.068 1.978 ( 1.083 0.625 1.886) 2.263 2.098 ( 2.235 1.290 2.109) 3.333 2.132 ( -0.901 -0.520 -1.420) 1.761 2.140 ( 0.031 0.018 -0.528) 0.529 2.285 ( 0.954 0.551 -1.503) 1.864 2.292 ( -0.028 -0.016 0.852) 0.853 2.387 ( 1.346 0.777 -3.731) 4.041 2.395 ( -0.681 -0.393 -3.566) 3.652 2.424 ( -0.751 -0.434 -0.025) 0.868 2.444 ( 0.755 0.436 -0.989) 1.318 2.459 ( -0.315 -0.182 -0.877) 0.950 2.555 ( 0.058 0.034 1.488) 1.489 2.569 ( 1.939 1.119 1.379) 2.629 2.577 ( 2.423 1.399 -3.246) 4.285 2.724 ( -1.364 -0.788 0.508) 1.655 2.742 ( 0.896 0.517 -1.066) 1.485 2.751 ( 0.517 0.298 0.303) 0.669 2.784 ( -3.230 -1.865 3.330) 5.000 2.851 ( -1.133 -0.654 0.300) 1.342 2.999 ( 2.068 1.194 2.361) 3.358 3.014 ( 1.498 0.865 -0.187) 1.740 3.358 ( -0.339 -0.195 0.414) 0.570 3.359 ( -0.044 -0.025 0.213) 0.219 3.376 ( -1.250 -0.722 0.241) 1.463 3.398 ( -1.433 -0.827 -0.642) 1.775 3.451 ( -4.835 -2.792 -5.462) 7.811 3.507 ( -3.013 -1.740 -3.051) 4.628 3.755 ( -1.064 -0.614 2.949) 3.195 3.806 ( 11.067 6.390 -18.968) 22.871 4.583 ( -12.406 -7.163 21.088) 25.494 4.596 ( 1.198 0.692 -2.762) 3.089 6.543 ( 4.720 2.725 -0.950) 5.533 6.561 ( 3.505 2.024 3.067) 5.078 6.745 ( -2.177 -1.257 2.626) 3.635 6.806 ( -2.976 -1.718 2.051) 4.002 6.957 ( 9.399 5.426 5.397) 12.121 7.698 ( -2.685 -1.550 -2.403) 3.923 ======================= Grid point 2 (3/19) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 6.649 3.839 5.539) 9.467 0.552 ( 7.184 4.148 5.460) 9.931 0.671 ( 0.509 0.294 -0.816) 1.006 0.701 ( -1.521 -0.878 0.937) 1.990 0.929 ( 8.343 4.817 10.454) 14.216 0.998 ( 3.241 1.871 4.197) 5.623 1.026 ( 0.240 0.139 -2.155) 2.173 1.057 ( 0.171 0.099 0.509) 0.546 1.075 ( -2.056 -1.187 0.746) 2.489 1.140 ( -1.827 -1.055 -6.744) 7.066 1.147 ( -2.933 -1.694 -2.406) 4.155 1.192 ( -2.064 -1.192 -3.233) 4.017 1.223 ( 1.085 0.626 0.416) 1.320 1.267 ( -3.530 -2.038 1.501) 4.344 1.343 ( -1.980 -1.143 4.476) 5.027 1.400 ( -0.307 -0.177 -4.939) 4.952 1.433 ( 0.153 0.088 2.023) 2.030 1.474 ( -0.385 -0.222 -4.250) 4.273 1.591 ( -2.399 -1.385 0.025) 2.770 1.594 ( 0.490 0.283 -3.149) 3.199 1.662 ( 3.071 1.773 -0.210) 3.552 1.695 ( -0.344 -0.199 6.844) 6.856 1.722 ( 1.597 0.922 -1.145) 2.171 1.726 ( -0.220 -0.127 0.366) 0.446 1.749 ( -2.684 -1.550 -0.406) 3.126 1.784 ( -3.420 -1.975 2.291) 4.566 1.807 ( 0.939 0.542 0.706) 1.294 1.872 ( -0.690 -0.398 -5.508) 5.566 1.967 ( 1.868 1.079 2.159) 3.052 2.015 ( 0.655 0.378 -0.590) 0.959 2.084 ( -0.930 -0.537 -0.375) 1.138 2.116 ( -1.082 -0.625 -1.907) 2.280 2.190 ( 3.224 1.862 2.293) 4.372 2.293 ( -3.087 -1.783 -4.163) 5.481 2.296 ( 1.237 0.714 -0.421) 1.489 2.302 ( -0.610 -0.352 1.278) 1.459 2.376 ( 0.475 0.274 -0.523) 0.758 2.401 ( -0.988 -0.570 -1.220) 1.670 2.452 ( 0.978 0.565 -0.824) 1.398 2.456 ( -0.295 -0.170 0.707) 0.784 2.575 ( 0.094 0.054 1.319) 1.324 2.585 ( 0.803 0.464 -1.306) 1.601 2.641 ( 3.006 1.735 1.276) 3.698 2.699 ( -1.935 -1.117 0.465) 2.282 2.741 ( 0.890 0.514 -1.769) 2.046 2.752 ( -1.824 -1.053 0.500) 2.165 2.778 ( 1.382 0.798 0.796) 1.783 2.820 ( -1.625 -0.938 -0.606) 1.972 3.074 ( 3.333 1.924 2.506) 4.592 3.118 ( 5.367 3.099 4.221) 7.499 3.220 ( -6.303 -3.639 -5.225) 8.959 3.285 ( -5.472 -3.159 -3.040) 7.012 3.374 ( 0.641 0.370 -0.138) 0.753 3.375 ( -0.024 -0.014 0.850) 0.850 3.406 ( -0.491 -0.283 0.212) 0.605 3.420 ( -0.986 -0.569 -2.295) 2.562 3.775 ( -2.332 -1.347 5.793) 6.388 3.795 ( 4.773 2.756 -9.358) 10.861 4.585 ( -5.827 -3.364 9.968) 12.026 4.588 ( 3.109 1.795 -5.602) 6.654 6.646 ( 6.142 3.546 -1.169) 7.188 6.658 ( 2.997 1.730 1.621) 3.822 6.720 ( -2.122 -1.225 0.145) 2.454 6.746 ( -5.123 -2.958 1.747) 6.168 7.273 ( 11.537 6.661 7.922) 15.500 7.552 ( -7.508 -4.335 -5.055) 10.036 ======================= Grid point 6 (4/19) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 0.000 6.926 10.430) 12.520 0.410 ( 0.000 6.752 10.763) 12.706 0.621 ( 0.000 -0.594 9.599) 9.617 0.716 ( 0.000 10.968 17.443) 20.605 0.731 ( -0.000 5.554 6.196) 8.321 1.008 ( -0.000 -0.859 -2.105) 2.274 1.015 ( -0.000 -0.800 -4.286) 4.360 1.084 ( 0.000 -1.898 -0.228) 1.912 1.116 ( -0.000 -2.670 -4.033) 4.837 1.144 ( -0.000 -1.420 -3.100) 3.410 1.180 ( 0.000 -1.122 0.279) 1.156 1.212 ( 0.000 -0.458 1.481) 1.550 1.228 ( -0.000 -0.759 -2.499) 2.612 1.345 ( 0.000 -3.319 0.575) 3.368 1.398 ( 0.000 -2.333 4.286) 4.880 1.414 ( 0.000 -0.836 2.609) 2.740 1.432 ( -0.000 -0.506 -4.569) 4.597 1.488 ( -0.000 1.136 -6.426) 6.526 1.525 ( -0.000 0.665 -2.147) 2.247 1.583 ( -0.000 1.351 -1.131) 1.762 1.637 ( 0.000 -3.762 -3.455) 5.108 1.674 ( 0.000 -1.699 0.262) 1.719 1.721 ( 0.000 2.003 8.213) 8.453 1.760 ( 0.000 -2.599 -1.573) 3.038 1.811 ( 0.000 1.348 2.931) 3.226 1.814 ( 0.000 -5.151 -4.601) 6.906 1.882 ( -0.000 1.766 -1.116) 2.089 1.884 ( 0.000 1.361 2.931) 3.232 1.924 ( -0.000 2.305 -0.247) 2.318 2.002 ( -0.000 2.492 0.321) 2.513 2.096 ( 0.000 -0.760 1.150) 1.378 2.118 ( -0.000 -0.865 -1.390) 1.637 2.148 ( -0.000 0.749 0.501) 0.901 2.271 ( -0.000 1.355 -0.763) 1.555 2.311 ( 0.000 -0.460 -0.176) 0.493 2.350 ( -0.000 0.461 -3.365) 3.396 2.358 ( -0.000 2.708 -1.512) 3.102 2.411 ( -0.000 -0.415 -1.128) 1.202 2.431 ( -0.000 0.480 -1.307) 1.392 2.462 ( 0.000 0.060 0.612) 0.615 2.546 ( -0.000 0.874 0.037) 0.875 2.569 ( -0.000 1.370 -0.329) 1.409 2.573 ( 0.000 -0.248 1.031) 1.061 2.705 ( 0.000 -1.882 -1.234) 2.251 2.744 ( -0.000 1.211 -0.448) 1.291 2.758 ( -0.000 1.029 0.604) 1.193 2.802 ( 0.000 -2.323 -0.708) 2.429 2.866 ( 0.000 -2.987 1.251) 3.239 2.971 ( 0.000 0.012 0.656) 0.656 3.038 ( -0.000 2.912 1.066) 3.101 3.340 ( 0.000 -6.859 -6.095) 9.176 3.364 ( -0.000 -0.092 -0.437) 0.447 3.367 ( 0.000 -0.260 0.505) 0.568 3.391 ( 0.000 -1.488 -0.469) 1.560 3.404 ( -0.000 0.233 -0.163) 0.284 3.431 ( -0.000 -2.489 -6.566) 7.022 3.677 ( -0.000 9.661 -6.646) 11.726 3.808 ( 0.000 -0.792 5.566) 5.622 4.540 ( -0.000 0.951 -5.893) 5.969 4.742 ( 0.000 -8.716 6.173) 10.681 6.529 ( 0.000 0.882 2.120) 2.296 6.572 ( 0.000 1.056 3.406) 3.566 6.804 ( 0.000 -6.547 3.711) 7.526 6.849 ( -0.000 4.834 -2.992) 5.685 7.041 ( 0.000 8.282 13.742) 16.045 7.698 ( -0.000 0.286 -2.445) 2.462 ======================= Grid point 7 (5/19) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 2.412 4.016 6.884) 8.326 0.606 ( 3.890 5.052 8.906) 10.953 0.720 ( -3.370 -0.752 6.675) 7.515 0.771 ( -5.234 0.746 0.138) 5.289 0.955 ( 1.712 -1.590 -3.796) 4.457 0.987 ( 1.303 -0.682 2.872) 3.226 1.002 ( 2.427 1.355 0.496) 2.823 1.039 ( 2.548 -1.389 -2.503) 3.833 1.052 ( 0.112 1.614 -1.977) 2.555 1.106 ( 0.542 -0.578 4.416) 4.487 1.172 ( -2.662 -0.171 -0.750) 2.771 1.210 ( -1.707 0.554 1.760) 2.514 1.230 ( -0.736 -0.140 1.606) 1.772 1.325 ( -3.080 -2.856 2.095) 4.694 1.344 ( -1.245 1.100 -5.762) 5.997 1.404 ( 0.708 -0.099 -5.170) 5.219 1.415 ( -0.849 -1.603 2.891) 3.413 1.456 ( 0.616 -0.835 3.229) 3.392 1.517 ( 2.255 -0.180 -3.834) 4.451 1.565 ( 1.880 -2.174 -1.486) 3.235 1.603 ( 1.499 -1.259 -1.014) 2.204 1.671 ( 0.176 -3.484 -2.718) 4.422 1.694 ( 1.170 -2.254 -4.045) 4.776 1.712 ( -0.378 -0.401 -1.792) 1.875 1.796 ( -1.848 0.095 3.754) 4.186 1.865 ( -0.903 1.936 3.398) 4.013 1.870 ( -1.470 1.486 0.496) 2.149 1.889 ( -4.829 2.106 1.389) 5.448 1.984 ( 1.982 1.813 3.370) 4.310 2.011 ( -0.456 1.408 -1.518) 2.120 2.092 ( -0.310 -0.883 0.367) 1.005 2.100 ( -0.328 -0.533 -1.365) 1.501 2.177 ( 2.985 1.243 1.081) 3.409 2.253 ( -0.825 -0.981 -4.812) 4.980 2.289 ( 0.520 1.100 0.523) 1.324 2.336 ( -1.570 0.198 1.218) 1.997 2.372 ( 0.623 0.690 0.251) 0.963 2.396 ( -0.468 -0.305 -0.897) 1.057 2.427 ( 1.491 0.355 -1.039) 1.852 2.471 ( -0.295 -0.014 1.166) 1.203 2.559 ( 0.836 0.575 -1.103) 1.498 2.578 ( 0.668 0.129 0.172) 0.701 2.602 ( 3.202 0.090 -0.466) 3.237 2.672 ( 0.409 -2.441 -1.640) 2.969 2.745 ( -0.896 1.172 -0.916) 1.737 2.773 ( -0.437 -0.240 0.310) 0.587 2.783 ( 0.432 1.272 1.107) 1.741 2.832 ( -1.669 -1.888 0.197) 2.528 3.029 ( 5.253 0.893 0.328) 5.339 3.091 ( 2.573 2.354 -0.946) 3.613 3.200 ( -1.842 -3.758 -2.492) 4.871 3.269 ( -3.345 -4.828 -5.133) 7.800 3.370 ( 0.161 0.033 0.117) 0.202 3.384 ( 0.416 0.344 0.328) 0.632 3.393 ( 0.316 -0.337 -0.572) 0.735 3.408 ( -0.048 -0.199 0.154) 0.256 3.694 ( 1.850 4.496 -4.315) 6.500 3.877 ( -0.918 -0.628 8.188) 8.263 4.473 ( 1.702 1.166 -8.959) 9.194 4.709 ( -3.657 -3.845 3.800) 6.526 6.595 ( 3.847 3.282 0.084) 5.058 6.639 ( 2.583 -1.206 3.382) 4.423 6.754 ( -2.988 -5.312 1.698) 6.327 6.826 ( -3.899 2.311 -0.845) 4.611 7.333 ( 5.236 8.596 11.596) 15.355 7.606 ( -7.770 -1.041 -3.029) 8.405 ======================= Grid point 8 (6/19) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -9.645 -2.665 -2.522) 10.319 0.611 ( -7.743 -1.914 -1.851) 8.188 0.662 ( -3.714 -2.938 -0.605) 4.774 0.787 ( -1.086 4.130 6.294) 7.606 0.915 ( -1.646 0.390 -1.526) 2.278 0.980 ( -0.918 -2.717 -2.878) 4.063 0.987 ( -1.858 -1.837 -2.970) 3.956 1.054 ( 2.049 0.820 0.482) 2.259 1.062 ( 0.147 1.648 -1.292) 2.099 1.146 ( 1.256 -0.258 0.754) 1.488 1.172 ( 0.625 -0.246 1.371) 1.527 1.211 ( 0.310 0.282 1.873) 1.920 1.245 ( -2.647 -0.935 -1.016) 2.985 1.260 ( -1.009 0.110 2.799) 2.977 1.291 ( 1.663 1.507 -0.534) 2.307 1.392 ( -0.484 -0.431 -2.522) 2.604 1.445 ( 1.614 -0.851 1.957) 2.675 1.501 ( 1.384 1.627 0.970) 2.346 1.530 ( 4.433 0.629 -1.295) 4.661 1.576 ( 1.091 -2.493 -2.119) 3.449 1.598 ( 3.133 -2.935 0.971) 4.402 1.652 ( 4.831 -0.395 0.090) 4.848 1.666 ( 0.471 0.618 -1.837) 1.995 1.726 ( 1.584 0.170 -0.511) 1.673 1.778 ( -3.533 0.391 -0.463) 3.584 1.815 ( -4.588 1.407 0.589) 4.835 1.857 ( -2.828 0.898 1.363) 3.266 1.926 ( 0.801 0.403 0.905) 1.274 1.987 ( -2.543 1.403 1.334) 3.196 2.034 ( -1.484 0.305 -0.509) 1.598 2.089 ( 1.667 0.098 2.456) 2.970 2.115 ( 1.264 -0.705 0.619) 1.574 2.178 ( -1.497 -0.711 -3.206) 3.609 2.279 ( 4.761 2.075 1.594) 5.433 2.299 ( 0.224 -0.008 0.430) 0.485 2.316 ( -1.360 -0.215 0.095) 1.380 2.392 ( 0.111 0.394 1.089) 1.163 2.403 ( 1.270 0.197 0.866) 1.550 2.444 ( 1.114 0.267 0.087) 1.149 2.475 ( -1.026 -0.027 1.029) 1.453 2.550 ( 0.359 -0.226 -1.973) 2.018 2.590 ( 0.739 -0.448 0.077) 0.868 2.627 ( -0.199 -2.313 -1.591) 2.814 2.652 ( 3.225 0.124 -0.642) 3.291 2.722 ( -0.284 -0.169 -0.896) 0.955 2.769 ( -0.890 -0.216 -0.737) 1.175 2.812 ( 1.129 0.541 0.726) 1.447 2.830 ( -2.029 2.256 3.225) 4.428 3.048 ( -0.971 -2.505 -3.920) 4.752 3.076 ( -0.464 -0.956 -4.829) 4.945 3.202 ( 5.025 0.277 2.882) 5.800 3.239 ( 5.377 0.834 1.173) 5.567 3.365 ( -0.043 -0.311 -0.440) 0.540 3.389 ( -0.883 0.513 -0.061) 1.023 3.396 ( 0.423 -0.346 0.352) 0.650 3.420 ( 1.398 -0.038 0.733) 1.579 3.704 ( 1.605 1.481 -2.510) 3.327 3.971 ( -1.591 -0.333 11.470) 11.585 4.388 ( 2.619 0.934 -12.607) 12.910 4.667 ( -3.278 -1.464 2.006) 4.113 6.662 ( -2.191 -3.461 0.136) 4.099 6.691 ( 1.984 4.678 -2.850) 5.826 6.696 ( 1.851 -2.096 2.293) 3.616 6.758 ( -5.422 -0.705 1.562) 5.687 7.371 ( -14.923 -2.228 -3.599) 15.511 7.575 ( 4.350 4.809 5.533) 8.525 ======================= Grid point 9 (7/19) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( -12.108 -0.000 0.000) 12.108 0.420 ( -12.655 -0.000 0.000) 12.655 0.575 ( -3.260 -0.000 0.000) 3.260 0.685 ( -19.603 -0.000 0.000) 19.603 0.717 ( -10.382 -0.000 0.000) 10.382 0.991 ( 3.546 0.000 -0.000) 3.546 1.006 ( 5.062 0.000 -0.000) 5.062 1.105 ( 2.597 0.000 -0.000) 2.597 1.116 ( 2.721 0.000 -0.000) 2.721 1.151 ( -0.921 -0.000 0.000) 0.921 1.176 ( -2.055 -0.000 0.000) 2.055 1.219 ( 3.890 0.000 -0.000) 3.890 1.256 ( 2.185 0.000 -0.000) 2.185 1.302 ( 2.050 0.000 -0.000) 2.050 1.333 ( 2.291 0.000 -0.000) 2.291 1.364 ( 0.735 0.000 -0.000) 0.735 1.476 ( 1.855 0.000 -0.000) 1.855 1.518 ( 0.730 0.000 -0.000) 0.730 1.551 ( -0.238 -0.000 0.000) 0.238 1.616 ( 4.076 0.000 -0.000) 4.076 1.641 ( 0.962 0.000 -0.000) 0.962 1.662 ( -2.207 -0.000 0.000) 2.207 1.695 ( -0.358 -0.000 0.000) 0.358 1.718 ( 3.361 0.000 -0.000) 3.361 1.765 ( -3.119 -0.000 0.000) 3.119 1.778 ( 2.733 0.000 -0.000) 2.733 1.849 ( 0.003 0.000 -0.000) 0.003 1.937 ( 0.748 0.000 -0.000) 0.748 1.977 ( -3.402 -0.000 0.000) 3.402 1.994 ( -2.362 -0.000 0.000) 2.362 2.101 ( -1.194 -0.000 0.000) 1.194 2.137 ( 0.904 0.000 -0.000) 0.904 2.139 ( -0.195 -0.000 0.000) 0.195 2.292 ( -0.358 -0.000 0.000) 0.358 2.307 ( -0.525 -0.000 0.000) 0.525 2.380 ( 3.975 0.000 -0.000) 3.975 2.418 ( 1.101 0.000 -0.000) 1.101 2.419 ( 0.282 0.000 -0.000) 0.282 2.461 ( -1.098 -0.000 0.000) 1.098 2.467 ( 0.240 0.000 -0.000) 0.240 2.536 ( 0.437 0.000 -0.000) 0.437 2.572 ( -1.554 -0.000 0.000) 1.554 2.617 ( 0.745 0.000 -0.000) 0.745 2.698 ( 2.685 0.000 -0.000) 2.685 2.710 ( 0.111 0.000 -0.000) 0.111 2.753 ( -0.430 -0.000 0.000) 0.430 2.816 ( -4.390 -0.000 0.000) 4.390 2.837 ( 1.164 0.000 -0.000) 1.164 2.983 ( -0.669 -0.000 0.000) 0.669 3.032 ( -1.096 -0.000 0.000) 1.096 3.324 ( 4.392 0.000 -0.000) 4.392 3.348 ( 4.520 0.000 -0.000) 4.520 3.361 ( 0.306 0.000 -0.000) 0.306 3.397 ( 4.465 0.000 -0.000) 4.465 3.399 ( 0.195 0.000 -0.000) 0.195 3.461 ( 3.409 0.000 -0.000) 3.409 3.718 ( 1.601 0.000 -0.000) 1.601 4.084 ( 0.554 0.000 -0.000) 0.554 4.281 ( 0.009 0.000 -0.000) 0.009 4.632 ( -2.107 -0.000 0.000) 2.107 6.577 ( -4.524 -0.000 0.000) 4.524 6.633 ( -6.968 -0.000 0.000) 6.968 6.731 ( 1.610 0.000 -0.000) 1.610 6.772 ( 2.442 0.000 -0.000) 2.442 7.084 ( -15.748 -0.000 0.000) 15.748 7.685 ( 3.335 0.000 -0.000) 3.335 ======================= Grid point 12 (8/19) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 0.000 0.028 1.625) 1.625 0.702 ( 0.000 3.986 5.942) 7.156 0.832 ( -0.000 -1.413 -3.611) 3.878 0.838 ( -0.000 -1.060 -2.014) 2.276 0.894 ( 0.000 1.748 9.911) 10.064 0.928 ( 0.000 -1.031 -1.439) 1.770 0.956 ( -0.000 -1.618 -3.039) 3.443 0.981 ( 0.000 0.014 0.598) 0.598 1.144 ( 0.000 -1.007 3.416) 3.561 1.163 ( -0.000 2.644 3.310) 4.236 1.177 ( -0.000 -0.051 -0.292) 0.296 1.204 ( 0.000 -1.188 -1.183) 1.676 1.285 ( -0.000 0.479 -0.077) 0.485 1.301 ( -0.000 0.156 -5.079) 5.081 1.360 ( 0.000 -0.315 1.814) 1.841 1.360 ( -0.000 1.644 2.371) 2.885 1.431 ( 0.000 -0.773 0.363) 0.854 1.440 ( 0.000 -0.991 -0.281) 1.030 1.489 ( 0.000 -1.615 -0.266) 1.637 1.500 ( 0.000 -1.770 -1.154) 2.113 1.568 ( -0.000 -3.520 -6.227) 7.153 1.574 ( 0.000 -0.900 -0.811) 1.211 1.653 ( -0.000 0.803 -0.472) 0.931 1.710 ( -0.000 0.507 0.326) 0.602 1.856 ( 0.000 -0.606 3.808) 3.855 1.873 ( -0.000 0.049 -1.561) 1.562 1.924 ( -0.000 1.882 -0.142) 1.887 1.966 ( -0.000 0.817 0.537) 0.978 1.997 ( -0.000 2.347 0.560) 2.413 2.032 ( 0.000 -0.686 3.047) 3.123 2.076 ( -0.000 -1.056 -1.621) 1.935 2.092 ( 0.000 -0.074 0.065) 0.098 2.154 ( -0.000 0.289 0.014) 0.289 2.200 ( -0.000 0.217 -3.454) 3.461 2.306 ( -0.000 0.701 0.819) 1.078 2.366 ( -0.000 0.329 -0.011) 0.329 2.376 ( 0.000 0.466 0.892) 1.006 2.390 ( -0.000 -0.632 -1.109) 1.277 2.394 ( -0.000 0.101 -0.385) 0.397 2.492 ( 0.000 0.225 1.727) 1.741 2.544 ( -0.000 -0.228 -0.812) 0.843 2.556 ( -0.000 -0.293 -1.416) 1.446 2.568 ( -0.000 0.023 -1.150) 1.150 2.641 ( 0.000 -0.782 -0.652) 1.018 2.765 ( -0.000 0.926 0.368) 0.997 2.768 ( -0.000 0.392 0.062) 0.397 2.814 ( -0.000 1.716 1.688) 2.407 2.818 ( 0.000 -2.663 -0.695) 2.752 2.995 ( -0.000 1.264 -0.553) 1.379 3.069 ( -0.000 0.801 -2.010) 2.163 3.174 ( 0.000 -1.148 0.288) 1.183 3.194 ( 0.000 -4.103 -3.630) 5.478 3.374 ( -0.000 -0.035 -0.477) 0.479 3.376 ( 0.000 0.090 0.396) 0.406 3.393 ( 0.000 -0.073 0.457) 0.463 3.413 ( 0.000 0.098 0.208) 0.230 3.682 ( -0.000 2.532 -1.740) 3.072 3.985 ( 0.000 -0.066 8.742) 8.742 4.353 ( -0.000 0.521 -9.487) 9.501 4.739 ( 0.000 -1.870 1.305) 2.280 6.587 ( 0.000 0.238 1.254) 1.277 6.651 ( 0.000 0.520 1.587) 1.670 6.743 ( 0.000 -3.951 0.184) 3.955 6.866 ( -0.000 1.966 -0.879) 2.153 7.495 ( -0.000 5.784 8.241) 10.068 7.645 ( -0.000 -0.141 -1.316) 1.324 ======================= Grid point 13 (9/19) ======================= q-point: (-0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( -2.044 -0.000 0.000) 2.044 0.709 ( -7.363 -0.000 0.000) 7.363 0.753 ( -5.707 -0.000 0.000) 5.707 0.831 ( 3.271 0.000 -0.000) 3.271 0.917 ( 0.494 0.000 -0.000) 0.494 0.936 ( 0.138 0.000 -0.000) 0.138 1.005 ( 4.066 0.000 -0.000) 4.066 1.065 ( -4.404 -0.000 0.000) 4.404 1.079 ( 3.732 0.000 -0.000) 3.732 1.096 ( -4.628 -0.000 0.000) 4.628 1.186 ( -0.318 -0.000 0.000) 0.318 1.244 ( -2.044 -0.000 0.000) 2.044 1.250 ( -1.102 -0.000 0.000) 1.102 1.286 ( 1.699 0.000 -0.000) 1.699 1.323 ( -4.121 -0.000 0.000) 4.121 1.410 ( -4.071 -0.000 0.000) 4.071 1.420 ( 1.311 0.000 -0.000) 1.311 1.444 ( 3.911 0.000 -0.000) 3.911 1.504 ( 2.146 0.000 -0.000) 2.146 1.522 ( 3.019 0.000 -0.000) 3.019 1.524 ( 3.896 0.000 -0.000) 3.896 1.580 ( 2.209 0.000 -0.000) 2.209 1.667 ( 0.756 0.000 -0.000) 0.756 1.715 ( -0.032 -0.000 0.000) 0.032 1.824 ( -3.472 -0.000 0.000) 3.472 1.888 ( -3.108 -0.000 0.000) 3.108 1.901 ( 1.256 0.000 -0.000) 1.256 1.934 ( -4.225 -0.000 0.000) 4.225 2.028 ( 0.803 0.000 -0.000) 0.803 2.049 ( -0.679 -0.000 0.000) 0.679 2.076 ( 1.795 0.000 -0.000) 1.795 2.089 ( 0.838 0.000 -0.000) 0.838 2.171 ( -0.454 -0.000 0.000) 0.454 2.215 ( 5.238 0.000 -0.000) 5.238 2.308 ( -0.623 -0.000 0.000) 0.623 2.341 ( -2.235 -0.000 0.000) 2.235 2.386 ( 1.510 0.000 -0.000) 1.510 2.393 ( 0.545 0.000 -0.000) 0.545 2.420 ( 2.261 0.000 -0.000) 2.261 2.502 ( -0.870 -0.000 0.000) 0.870 2.531 ( -0.309 -0.000 0.000) 0.309 2.565 ( 1.930 0.000 -0.000) 1.930 2.576 ( 2.494 0.000 -0.000) 2.494 2.632 ( -0.245 -0.000 0.000) 0.245 2.738 ( -2.285 -0.000 0.000) 2.285 2.774 ( -0.737 -0.000 0.000) 0.737 2.804 ( 0.814 0.000 -0.000) 0.814 2.876 ( 2.891 0.000 -0.000) 2.891 2.994 ( -0.102 -0.000 0.000) 0.102 3.055 ( -0.347 -0.000 0.000) 0.347 3.157 ( 1.435 0.000 -0.000) 1.435 3.192 ( 2.357 0.000 -0.000) 2.357 3.364 ( -0.390 -0.000 0.000) 0.390 3.390 ( 0.550 0.000 -0.000) 0.550 3.402 ( 1.098 0.000 -0.000) 1.098 3.408 ( -0.833 -0.000 0.000) 0.833 3.685 ( 0.361 0.000 -0.000) 0.361 4.061 ( 0.627 0.000 -0.000) 0.627 4.280 ( 0.010 0.000 -0.000) 0.010 4.717 ( -2.534 -0.000 0.000) 2.534 6.627 ( 3.613 0.000 -0.000) 3.613 6.674 ( 1.351 0.000 -0.000) 1.351 6.706 ( -2.359 -0.000 0.000) 2.359 6.839 ( -3.789 -0.000 0.000) 3.789 7.547 ( -9.370 -0.000 0.000) 9.370 7.595 ( 0.921 0.000 -0.000) 0.921 ======================= Grid point 31 (10/19) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 0.000 -0.000 11.929) 11.929 0.480 ( 0.000 -0.000 11.929) 11.929 0.765 ( 0.000 -0.000 8.885) 8.885 0.765 ( 0.000 -0.000 8.885) 8.885 0.871 ( 0.000 -0.000 19.156) 19.156 0.960 ( -0.000 0.000 -4.750) 4.750 0.986 ( -0.000 0.000 -1.602) 1.602 1.061 ( -0.000 0.000 -5.013) 5.013 1.133 ( -0.000 0.000 -4.227) 4.227 1.133 ( -0.000 0.000 -4.227) 4.227 1.172 ( -0.000 0.000 -0.675) 0.675 1.172 ( -0.000 0.000 -0.675) 0.675 1.251 ( 0.000 -0.000 3.485) 3.485 1.355 ( -0.000 0.000 -6.539) 6.539 1.355 ( -0.000 0.000 -6.539) 6.539 1.412 ( 0.000 -0.000 1.657) 1.657 1.458 ( 0.000 -0.000 0.192) 0.192 1.458 ( -0.000 0.000 0.192) 0.192 1.541 ( 0.000 -0.000 1.129) 1.129 1.541 ( 0.000 -0.000 1.129) 1.129 1.646 ( -0.000 0.000 -2.519) 2.519 1.646 ( -0.000 0.000 -2.519) 2.519 1.751 ( -0.000 0.000 -7.135) 7.135 1.794 ( 0.000 0.000 -0.730) 0.730 1.794 ( -0.000 0.000 -0.730) 0.730 1.845 ( 0.000 -0.000 10.865) 10.865 1.901 ( 0.000 -0.000 1.404) 1.404 1.901 ( 0.000 -0.000 1.404) 1.404 1.941 ( 0.000 -0.000 0.497) 0.497 1.941 ( 0.000 0.000 0.497) 0.497 2.117 ( -0.000 0.000 -1.184) 1.184 2.117 ( -0.000 0.000 -1.184) 1.184 2.147 ( 0.000 -0.000 1.075) 1.075 2.254 ( 0.000 -0.000 0.915) 0.915 2.268 ( -0.000 0.000 -6.013) 6.013 2.337 ( 0.000 -0.000 1.729) 1.729 2.337 ( 0.000 -0.000 1.729) 1.729 2.402 ( -0.000 0.000 -1.223) 1.223 2.402 ( -0.000 0.000 -1.223) 1.223 2.472 ( 0.000 -0.000 0.702) 0.702 2.550 ( 0.000 -0.000 0.153) 0.153 2.550 ( 0.000 0.000 0.153) 0.153 2.583 ( 0.000 -0.000 0.446) 0.446 2.713 ( -0.000 0.000 -1.549) 1.549 2.713 ( -0.000 0.000 -1.549) 1.549 2.753 ( 0.000 -0.000 0.401) 0.401 2.798 ( -0.000 0.000 -2.297) 2.297 2.913 ( -0.000 0.000 -0.768) 0.768 2.989 ( 0.000 -0.000 0.318) 0.318 2.989 ( 0.000 0.000 0.318) 0.318 3.324 ( -0.000 0.000 -8.432) 8.432 3.324 ( -0.000 0.000 -8.432) 8.432 3.378 ( 0.000 -0.000 0.658) 0.658 3.378 ( 0.000 -0.000 0.658) 0.658 3.408 ( 0.000 -0.000 0.135) 0.135 3.408 ( -0.000 0.000 0.135) 0.135 3.549 ( 0.000 -0.000 0.704) 0.704 3.887 ( 0.000 -0.000 6.725) 6.725 4.442 ( -0.000 0.000 -8.451) 8.451 4.808 ( -0.000 0.000 -3.446) 3.446 6.615 ( 0.000 -0.000 6.161) 6.161 6.615 ( 0.000 -0.000 6.161) 6.161 6.792 ( -0.000 0.000 -0.577) 0.577 7.028 ( 0.000 -0.000 9.221) 9.221 7.028 ( 0.000 -0.000 9.221) 9.221 7.640 ( -0.000 0.000 -4.533) 4.533 ======================= Grid point 32 (11/19) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 1.990 1.149 8.287) 8.599 0.659 ( 4.137 2.388 9.511) 10.643 0.799 ( -4.980 -2.875 1.343) 5.905 0.823 ( -4.950 -2.858 2.810) 6.369 0.928 ( 1.531 0.884 -0.085) 1.770 0.979 ( 2.425 1.400 -0.497) 2.844 0.985 ( -0.838 -0.484 -5.041) 5.133 1.020 ( 0.256 0.148 -4.522) 4.531 1.062 ( -1.292 -0.746 1.963) 2.465 1.126 ( 3.026 1.747 0.893) 3.607 1.166 ( 0.595 0.343 1.148) 1.338 1.187 ( -0.183 -0.106 -3.335) 3.342 1.255 ( -1.761 -1.017 0.324) 2.059 1.300 ( -0.831 -0.480 1.042) 1.416 1.328 ( 1.276 0.736 -2.566) 2.959 1.387 ( -1.611 -0.930 1.586) 2.444 1.447 ( 1.080 0.624 -1.796) 2.187 1.459 ( 0.247 0.143 -3.277) 3.289 1.536 ( -2.433 -1.405 3.670) 4.622 1.557 ( 0.247 0.143 -1.338) 1.368 1.614 ( 1.101 0.636 -0.293) 1.304 1.654 ( 0.924 0.534 -3.760) 3.909 1.670 ( -0.845 -0.488 -3.349) 3.488 1.684 ( -2.581 -1.490 -1.748) 3.455 1.843 ( 0.339 0.196 1.507) 1.557 1.880 ( -3.535 -2.041 1.314) 4.288 1.902 ( -1.668 -0.963 1.796) 2.634 1.927 ( -0.370 -0.214 5.325) 5.342 1.968 ( 0.733 0.423 -1.176) 1.449 2.010 ( 2.257 1.303 5.398) 5.995 2.088 ( -0.852 -0.492 -2.097) 2.316 2.100 ( 0.492 0.284 0.461) 0.731 2.171 ( 2.070 1.195 0.396) 2.423 2.198 ( -0.038 -0.022 -5.131) 5.131 2.288 ( 0.580 0.335 1.851) 1.969 2.350 ( -0.670 -0.387 0.839) 1.141 2.368 ( 1.062 0.613 0.918) 1.532 2.388 ( -0.075 -0.043 -0.931) 0.935 2.409 ( 1.412 0.815 0.118) 1.635 2.478 ( 0.084 0.048 0.194) 0.217 2.544 ( 0.058 0.033 -0.584) 0.588 2.570 ( 1.337 0.772 -0.490) 1.619 2.590 ( 0.961 0.555 -0.132) 1.117 2.686 ( 0.841 0.485 -1.955) 2.183 2.701 ( -0.305 -0.176 -2.050) 2.080 2.770 ( -0.078 -0.045 -1.111) 1.114 2.772 ( 1.187 0.686 0.516) 1.465 2.863 ( -2.547 -1.471 -0.693) 3.022 3.005 ( 2.536 1.464 -1.223) 3.173 3.031 ( 2.456 1.418 -1.159) 3.063 3.203 ( -1.259 -0.727 -3.483) 3.774 3.235 ( -1.082 -0.625 -6.516) 6.635 3.381 ( -0.393 -0.227 0.491) 0.669 3.382 ( -0.475 -0.274 0.815) 0.982 3.403 ( -0.174 -0.101 0.629) 0.661 3.418 ( 0.102 0.059 0.419) 0.435 3.606 ( 3.288 1.898 0.126) 3.799 3.974 ( 0.440 0.254 6.813) 6.832 4.343 ( 0.698 0.403 -8.881) 8.917 4.747 ( -1.592 -0.919 -2.797) 3.347 6.609 ( -3.016 -1.741 4.522) 5.707 6.746 ( 0.265 0.153 7.310) 7.317 6.807 ( 0.447 0.258 2.950) 2.995 6.926 ( -9.342 -5.394 4.522) 11.697 7.323 ( 8.720 5.035 8.474) 13.161 7.560 ( -2.914 -1.682 -6.075) 6.944 ======================= Grid point 33 (12/19) ======================= q-point: (-0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -6.378 -3.682 -2.332) 7.725 0.652 ( -8.513 -4.915 -0.647) 9.852 0.693 ( -5.532 -3.194 -2.585) 6.891 0.833 ( 1.750 1.010 6.796) 7.090 0.921 ( 0.259 0.150 2.723) 2.739 0.976 ( -2.443 -1.411 -4.091) 4.970 1.010 ( 3.596 2.076 0.389) 4.171 1.018 ( -4.620 -2.667 0.254) 5.341 1.029 ( 2.990 1.726 -0.433) 3.480 1.139 ( 2.703 1.560 -1.703) 3.555 1.165 ( 1.428 0.824 -3.606) 3.965 1.174 ( 0.185 0.107 -0.859) 0.886 1.263 ( 1.952 1.127 -0.946) 2.444 1.263 ( -3.591 -2.073 -0.875) 4.237 1.312 ( -0.923 -0.533 4.805) 4.922 1.365 ( -2.564 -1.480 -4.202) 5.140 1.447 ( 1.316 0.760 -2.156) 2.637 1.482 ( 4.609 2.661 2.593) 5.920 1.529 ( -1.339 -0.773 2.461) 2.907 1.557 ( 1.446 0.835 -2.804) 3.263 1.604 ( 1.847 1.067 -3.815) 4.370 1.622 ( 1.732 1.000 -2.987) 3.595 1.694 ( 0.545 0.314 6.265) 6.296 1.701 ( 1.909 1.102 -0.075) 2.206 1.801 ( -4.510 -2.604 -0.472) 5.229 1.845 ( -3.128 -1.806 3.172) 4.807 1.877 ( -1.841 -1.063 1.269) 2.476 1.965 ( 0.129 0.074 0.505) 0.526 1.978 ( -0.398 -0.230 3.309) 3.341 2.026 ( -1.130 -0.652 -0.811) 1.536 2.101 ( 0.931 0.537 -1.100) 1.538 2.128 ( 0.913 0.527 -0.128) 1.062 2.151 ( -0.305 -0.176 -0.624) 0.717 2.252 ( 4.190 2.419 0.648) 4.882 2.312 ( 0.426 0.246 1.724) 1.792 2.322 ( -1.234 -0.712 -0.336) 1.464 2.396 ( 0.708 0.409 0.344) 0.887 2.406 ( 1.295 0.748 0.545) 1.592 2.443 ( 1.176 0.679 0.845) 1.600 2.471 ( -0.392 -0.226 -1.314) 1.390 2.532 ( 0.001 0.001 -1.008) 1.008 2.594 ( 1.106 0.639 0.439) 1.351 2.621 ( 2.574 1.486 -0.998) 3.135 2.651 ( -1.955 -1.129 -1.838) 2.911 2.705 ( 2.195 1.267 -0.644) 2.615 2.764 ( -0.310 -0.179 -0.231) 0.426 2.803 ( 1.378 0.795 0.125) 1.595 2.823 ( -1.136 -0.656 0.266) 1.338 3.012 ( 0.477 0.275 -4.515) 4.549 3.040 ( 0.194 0.112 -0.549) 0.593 3.197 ( 3.470 2.003 -0.504) 4.038 3.208 ( 3.587 2.071 -1.372) 4.364 3.376 ( -0.731 -0.422 0.374) 0.924 3.377 ( -0.188 -0.108 -0.037) 0.220 3.409 ( 0.029 0.016 0.580) 0.581 3.424 ( 0.165 0.095 -0.001) 0.191 3.667 ( 2.170 1.253 1.032) 2.710 4.047 ( 1.729 0.998 -1.571) 2.540 4.281 ( 0.005 0.003 0.681) 0.681 4.681 ( -1.726 -0.996 -2.493) 3.191 6.618 ( 0.650 0.375 0.866) 1.146 6.747 ( -4.778 -2.758 2.665) 6.127 6.777 ( -8.042 -4.643 0.720) 9.314 6.905 ( -1.237 -0.714 11.217) 11.308 7.352 ( -9.326 -5.385 -7.243) 12.978 7.549 ( 6.361 3.673 3.207) 8.015 ======================= Grid point 34 (13/19) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( -9.596 -5.540 3.291) 11.559 0.476 ( -9.034 -5.216 3.138) 10.893 0.571 ( -2.987 -1.725 1.090) 3.618 0.803 ( -7.148 -4.127 3.207) 8.856 0.828 ( -13.385 -7.728 6.699) 16.845 0.984 ( 3.658 2.112 -0.283) 4.234 0.990 ( 1.975 1.140 0.534) 2.342 1.081 ( 2.161 1.248 -2.546) 3.565 1.112 ( 2.577 1.488 2.911) 4.162 1.130 ( 0.283 0.163 -2.907) 2.925 1.180 ( 2.195 1.267 -3.739) 4.517 1.194 ( 3.638 2.101 -1.784) 4.564 1.200 ( -1.368 -0.790 0.405) 1.630 1.290 ( 2.622 1.514 -1.463) 3.363 1.315 ( 1.542 0.890 -0.396) 1.824 1.365 ( 0.228 0.132 3.967) 3.976 1.457 ( 1.434 0.828 -1.906) 2.525 1.530 ( 0.025 0.014 -0.458) 0.459 1.564 ( 1.186 0.685 1.011) 1.702 1.574 ( 2.734 1.579 -2.895) 4.284 1.620 ( 2.497 1.442 -4.626) 5.451 1.654 ( 2.263 1.307 1.468) 2.998 1.688 ( -1.178 -0.680 -0.060) 1.362 1.743 ( -3.404 -1.965 3.726) 5.416 1.761 ( 3.267 1.886 -1.919) 4.233 1.803 ( -1.897 -1.095 1.757) 2.808 1.875 ( -1.779 -1.027 3.585) 4.131 1.965 ( -1.833 -1.058 -0.514) 2.178 1.986 ( -3.016 -1.741 -2.130) 4.082 1.995 ( 0.424 0.245 2.582) 2.629 2.080 ( 0.603 0.348 -0.504) 0.860 2.128 ( 0.427 0.247 -1.728) 1.797 2.155 ( -0.762 -0.440 1.075) 1.389 2.298 ( 0.421 0.243 0.663) 0.822 2.304 ( -0.562 -0.324 -0.827) 1.051 2.360 ( 2.421 1.398 -0.998) 2.968 2.415 ( 0.348 0.201 -0.979) 1.058 2.421 ( 0.092 0.053 -0.830) 0.837 2.434 ( -0.109 -0.063 -1.749) 1.753 2.460 ( 0.405 0.234 -0.570) 0.737 2.545 ( 0.586 0.338 1.932) 2.047 2.587 ( -2.355 -1.360 -1.047) 2.914 2.603 ( -0.198 -0.114 -1.406) 1.425 2.670 ( 2.741 1.582 -0.361) 3.185 2.746 ( 1.707 0.985 1.290) 2.355 2.758 ( -0.409 -0.236 0.500) 0.688 2.789 ( -1.944 -1.122 -0.778) 2.375 2.828 ( 1.238 0.715 -0.287) 1.458 2.972 ( -0.442 -0.255 -0.541) 0.744 3.047 ( -0.649 -0.375 1.989) 2.125 3.275 ( 5.593 3.229 -3.486) 7.340 3.314 ( 6.365 3.675 -1.015) 7.419 3.367 ( -0.377 -0.217 0.192) 0.476 3.376 ( 0.071 0.041 0.157) 0.177 3.419 ( 0.202 0.117 -1.433) 1.452 3.421 ( 1.387 0.801 -0.660) 1.732 3.729 ( 1.478 0.853 3.377) 3.783 3.938 ( -2.461 -1.421 -13.778) 14.068 4.435 ( 4.455 2.572 16.007) 16.813 4.616 ( -1.272 -0.735 -3.417) 3.719 6.597 ( -4.372 -2.524 -1.755) 5.345 6.643 ( -6.478 -3.740 0.399) 7.491 6.695 ( 1.998 1.154 0.845) 2.457 6.997 ( -5.038 -2.909 14.164) 15.312 7.055 ( -10.040 -5.797 -6.305) 13.197 7.670 ( 3.895 2.249 0.063) 4.498 ======================= Grid point 37 (14/19) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 0.000 -2.407 3.452) 4.209 0.745 ( 0.000 1.020 8.090) 8.154 0.827 ( 0.000 -2.947 -3.619) 4.668 0.859 ( 0.000 -1.911 0.978) 2.146 0.913 ( -0.000 0.028 -0.922) 0.922 0.937 ( -0.000 0.385 -0.263) 0.466 0.947 ( -0.000 -1.211 -2.601) 2.869 1.001 ( 0.000 3.424 5.494) 6.474 1.058 ( -0.000 5.513 -6.044) 8.181 1.092 ( -0.000 -0.648 -9.603) 9.625 1.151 ( -0.000 2.457 -3.183) 4.021 1.157 ( -0.000 3.251 -2.512) 4.109 1.293 ( 0.000 -1.377 2.430) 2.793 1.299 ( 0.000 -1.686 2.059) 2.662 1.372 ( 0.000 2.163 4.171) 4.699 1.397 ( -0.000 0.005 -2.787) 2.787 1.400 ( 0.000 -1.441 1.064) 1.792 1.431 ( -0.000 -0.139 -1.871) 1.877 1.517 ( 0.000 -1.994 -2.077) 2.879 1.543 ( -0.000 -1.188 -4.741) 4.888 1.579 ( -0.000 -0.823 -1.437) 1.656 1.613 ( 0.000 -2.982 0.098) 2.984 1.686 ( 0.000 -0.639 5.486) 5.523 1.693 ( 0.000 -2.177 2.310) 3.174 1.877 ( -0.000 2.842 0.676) 2.921 1.892 ( 0.000 -2.603 0.142) 2.607 1.931 ( 0.000 -1.980 2.506) 3.194 1.962 ( -0.000 1.839 0.403) 1.883 1.975 ( 0.000 0.424 1.397) 1.460 2.066 ( -0.000 -0.587 -2.033) 2.116 2.079 ( 0.000 0.998 3.954) 4.078 2.085 ( -0.000 -0.510 -1.653) 1.730 2.150 ( -0.000 1.393 -2.061) 2.488 2.154 ( -0.000 0.414 0.157) 0.442 2.315 ( 0.000 -0.217 2.071) 2.083 2.363 ( -0.000 0.183 0.205) 0.275 2.375 ( -0.000 0.662 0.594) 0.889 2.384 ( -0.000 -0.135 -0.615) 0.629 2.395 ( 0.000 -0.142 0.360) 0.387 2.480 ( -0.000 1.211 -0.783) 1.442 2.540 ( -0.000 -0.093 -0.393) 0.404 2.548 ( -0.000 -0.014 -0.586) 0.587 2.579 ( 0.000 -1.410 0.493) 1.493 2.633 ( -0.000 -0.430 -1.987) 2.033 2.721 ( -0.000 4.688 -1.281) 4.859 2.756 ( -0.000 0.504 -0.837) 0.977 2.778 ( -0.000 1.779 0.083) 1.781 2.845 ( 0.000 -2.161 -2.401) 3.230 2.982 ( 0.000 0.018 0.666) 0.666 3.027 ( -0.000 2.012 -0.058) 2.012 3.165 ( -0.000 -0.386 -5.250) 5.264 3.167 ( -0.000 0.293 -2.450) 2.467 3.392 ( 0.000 -1.005 0.859) 1.322 3.392 ( 0.000 -0.812 0.910) 1.219 3.405 ( 0.000 -0.573 0.455) 0.732 3.418 ( 0.000 -0.233 0.328) 0.403 3.624 ( -0.000 3.324 1.871) 3.814 4.014 ( -0.000 1.946 -2.312) 3.022 4.280 ( 0.000 -0.008 0.538) 0.538 4.711 ( -0.000 1.214 -4.645) 4.801 6.697 ( 0.000 -6.023 6.765) 9.058 6.797 ( 0.000 -5.966 9.028) 10.821 6.830 ( 0.000 -3.388 3.676) 5.000 6.970 ( 0.000 -10.253 3.144) 10.724 7.404 ( -0.000 11.100 2.385) 11.353 7.536 ( -0.000 5.660 -6.626) 8.715 ======================= Grid point 38 (15/19) ======================= q-point: (-0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -2.897 -2.830 1.012) 4.175 0.733 ( -6.510 -2.023 0.994) 6.889 0.769 ( -7.586 -1.429 0.040) 7.720 0.849 ( 3.335 -1.521 0.797) 3.751 0.926 ( 0.641 0.010 0.331) 0.721 0.941 ( 0.793 -1.043 -0.022) 1.310 0.982 ( 2.906 0.017 -3.186) 4.312 0.994 ( 3.165 0.990 -4.469) 5.566 1.034 ( -0.518 4.519 -0.671) 4.598 1.116 ( 0.792 2.714 1.361) 3.138 1.128 ( 1.349 2.963 -1.294) 3.504 1.149 ( 0.764 5.259 -5.436) 7.602 1.269 ( -1.836 -1.240 0.206) 2.225 1.293 ( -2.633 -1.250 1.666) 3.358 1.335 ( -3.304 -1.772 -2.508) 4.511 1.386 ( -0.544 0.241 2.166) 2.247 1.422 ( 0.054 0.426 0.322) 0.536 1.477 ( 3.470 -0.809 -4.653) 5.860 1.482 ( 1.649 0.426 3.278) 3.694 1.519 ( 3.565 0.099 -1.672) 3.939 1.561 ( 0.399 0.080 -1.018) 1.096 1.590 ( -1.396 -1.277 1.127) 2.203 1.697 ( -0.342 0.024 0.817) 0.886 1.737 ( 0.415 -4.683 2.932) 5.540 1.844 ( -3.221 -1.024 1.737) 3.800 1.899 ( 0.624 -2.022 1.864) 2.820 1.928 ( -4.229 0.779 -0.498) 4.329 1.957 ( -0.530 -1.448 2.964) 3.341 2.019 ( 2.049 0.978 0.768) 2.397 2.037 ( -0.949 1.265 -0.201) 1.595 2.050 ( -0.065 -1.016 -3.750) 3.886 2.098 ( 1.229 -0.083 -1.491) 1.934 2.175 ( -0.398 1.421 1.934) 2.432 2.206 ( 4.401 1.213 0.217) 4.570 2.323 ( -0.263 -1.230 1.071) 1.652 2.342 ( -1.904 -0.229 -0.016) 1.917 2.383 ( 1.094 0.214 -0.063) 1.117 2.398 ( 0.664 0.194 0.618) 0.928 2.418 ( 2.086 -0.266 -0.644) 2.199 2.467 ( -0.717 1.355 -2.410) 2.856 2.538 ( -0.251 0.306 1.563) 1.612 2.573 ( 2.462 0.325 0.376) 2.512 2.590 ( 1.254 -0.761 0.704) 1.628 2.618 ( 0.045 0.193 -1.253) 1.269 2.725 ( -1.381 2.307 0.154) 2.693 2.770 ( -0.066 0.860 0.095) 0.868 2.793 ( 0.709 0.818 -0.480) 1.184 2.819 ( 1.620 1.939 -3.248) 4.116 2.996 ( -0.892 0.985 1.948) 2.358 3.053 ( 0.196 1.211 1.754) 2.140 3.125 ( 2.534 0.287 -3.383) 4.237 3.161 ( 1.913 1.612 -2.396) 3.464 3.380 ( -0.728 -1.015 0.744) 1.454 3.395 ( -0.607 -0.250 0.386) 0.762 3.409 ( 0.543 -0.560 0.088) 0.785 3.415 ( -0.072 -0.726 -0.060) 0.732 3.687 ( 0.898 1.693 3.492) 3.983 3.953 ( 0.349 1.773 -9.874) 10.038 4.359 ( 1.028 0.651 9.632) 9.709 4.658 ( -1.042 1.994 -5.310) 5.767 6.663 ( -3.577 -3.952 3.680) 6.477 6.768 ( -3.029 -8.556 -0.551) 9.093 6.877 ( -1.034 -7.527 7.765) 10.863 6.933 ( 0.705 -7.392 5.513) 9.248 7.449 ( -8.728 7.430 -4.242) 12.222 7.516 ( 4.230 5.455 -3.466) 7.725 ======================= Grid point 39 (16/19) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -7.280 -1.353 2.927) 7.962 0.645 ( -6.925 -1.189 4.765) 8.490 0.662 ( -4.139 -0.352 4.759) 6.317 0.817 ( 1.458 -5.468 -3.631) 6.724 0.938 ( 1.587 0.532 0.250) 1.693 0.960 ( 1.264 1.204 -1.404) 2.240 0.995 ( 0.758 1.226 1.518) 2.093 1.028 ( 2.366 1.731 -2.671) 3.966 1.078 ( -0.549 1.256 0.205) 1.386 1.129 ( 2.331 0.875 -1.044) 2.700 1.139 ( -2.938 0.122 -0.452) 2.975 1.171 ( 1.114 2.688 0.904) 3.047 1.234 ( -2.459 -0.150 -0.256) 2.477 1.261 ( 1.894 -1.482 1.592) 2.884 1.333 ( -0.140 1.182 4.660) 4.810 1.409 ( -0.415 0.408 0.905) 1.077 1.419 ( 0.426 -0.163 -1.372) 1.446 1.460 ( 2.402 -0.073 -4.890) 5.449 1.531 ( 2.264 2.231 -1.317) 3.440 1.548 ( 1.064 0.475 -1.335) 1.772 1.572 ( 0.365 0.807 1.070) 1.389 1.625 ( 4.375 0.908 -0.887) 4.555 1.690 ( -1.216 -1.565 -0.236) 1.996 1.707 ( 1.440 0.874 -1.322) 2.142 1.837 ( -4.886 -1.360 0.734) 5.124 1.844 ( -1.838 -1.430 3.427) 4.143 1.908 ( -0.320 -4.387 2.397) 5.009 1.947 ( -0.096 -2.900 -2.654) 3.932 1.992 ( -2.544 0.094 0.599) 2.615 2.037 ( -0.725 0.482 0.022) 0.871 2.066 ( 1.735 0.697 -0.035) 1.870 2.099 ( 1.247 0.314 -1.360) 1.871 2.186 ( -1.983 1.551 1.214) 2.795 2.264 ( 3.323 0.266 -2.453) 4.139 2.309 ( -1.388 -0.191 -0.040) 1.401 2.330 ( 0.534 -1.894 0.766) 2.112 2.389 ( -0.326 -0.735 -1.001) 1.284 2.398 ( 0.956 -0.177 -0.645) 1.167 2.441 ( -0.767 1.866 -1.532) 2.533 2.448 ( 1.286 0.313 0.665) 1.481 2.567 ( 0.020 0.468 1.576) 1.644 2.586 ( -0.502 -0.606 -0.961) 1.242 2.605 ( -0.451 1.575 -0.290) 1.664 2.634 ( 2.818 1.404 -0.340) 3.166 2.749 ( 0.258 0.249 2.580) 2.605 2.774 ( -0.649 0.146 0.359) 0.756 2.794 ( -0.338 0.383 -2.675) 2.724 2.807 ( 1.194 0.487 -0.979) 1.619 3.025 ( -2.848 3.731 2.772) 5.451 3.099 ( -1.120 1.878 3.617) 4.227 3.154 ( 5.698 0.233 -4.009) 6.971 3.202 ( 6.526 1.902 -3.251) 7.535 3.375 ( -0.422 -0.399 0.792) 0.983 3.384 ( -0.524 -0.070 -0.312) 0.614 3.403 ( -0.301 -0.331 -0.310) 0.544 3.411 ( 0.334 -0.301 -0.534) 0.698 3.770 ( 1.425 0.056 6.192) 6.355 3.834 ( -1.913 0.273 -8.994) 9.199 4.535 ( 4.518 0.741 10.423) 11.384 4.583 ( -1.726 1.693 -6.500) 6.934 6.631 ( -3.298 -0.576 -0.493) 3.384 6.665 ( 0.558 -2.650 0.525) 2.758 6.774 ( -10.208 -1.871 0.538) 10.392 6.922 ( 1.789 -12.852 0.046) 12.976 7.348 ( -11.421 5.831 6.375) 14.321 7.580 ( 6.973 -1.756 -2.788) 7.712 ======================= Grid point 43 (17/19) ======================= q-point: (-0.40 -0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 0.000 -3.828 0.072) 3.829 0.738 ( 0.000 -6.362 -3.860) 7.441 0.792 ( -0.000 -2.430 -10.796) 11.066 0.849 ( 0.000 1.112 2.899) 3.105 0.875 ( 0.000 -0.014 5.023) 5.023 0.919 ( -0.000 1.112 0.196) 1.129 0.965 ( 0.000 1.612 3.100) 3.494 0.968 ( -0.000 1.433 0.193) 1.446 1.065 ( -0.000 3.339 -1.655) 3.727 1.105 ( -0.000 4.784 -2.703) 5.494 1.140 ( -0.000 1.818 -0.924) 2.039 1.155 ( -0.000 4.804 -2.393) 5.367 1.254 ( 0.000 -1.868 -1.218) 2.230 1.321 ( -0.000 -0.838 -2.246) 2.398 1.367 ( -0.000 0.380 -4.909) 4.924 1.382 ( 0.000 -0.754 3.200) 3.288 1.411 ( 0.000 -0.172 4.077) 4.080 1.432 ( 0.000 -0.758 -0.042) 0.759 1.475 ( -0.000 1.424 -0.241) 1.444 1.530 ( 0.000 0.071 3.683) 3.684 1.550 ( -0.000 2.323 -0.493) 2.375 1.604 ( -0.000 0.834 -0.144) 0.846 1.703 ( 0.000 -2.295 -0.375) 2.326 1.716 ( 0.000 -4.496 2.719) 5.255 1.851 ( 0.000 -2.588 -0.213) 2.597 1.926 ( 0.000 -1.070 4.782) 4.900 1.930 ( -0.000 -2.067 -4.722) 5.155 1.991 ( 0.000 -1.222 0.463) 1.307 2.002 ( -0.000 0.807 0.368) 0.887 2.023 ( 0.000 -1.214 -1.303) 1.781 2.059 ( -0.000 2.358 0.476) 2.406 2.074 ( -0.000 1.138 -0.752) 1.364 2.167 ( 0.000 -0.381 0.319) 0.497 2.224 ( -0.000 2.035 2.261) 3.041 2.317 ( 0.000 -1.412 -0.093) 1.415 2.373 ( -0.000 -0.676 -1.149) 1.333 2.378 ( 0.000 0.232 1.558) 1.575 2.386 ( -0.000 0.500 0.654) 0.824 2.403 ( 0.000 -0.064 0.692) 0.695 2.453 ( -0.000 1.479 -2.129) 2.592 2.561 ( 0.000 -0.391 1.582) 1.629 2.571 ( 0.000 0.438 1.684) 1.741 2.587 ( 0.000 -0.175 0.655) 0.678 2.616 ( -0.000 1.762 -0.767) 1.922 2.756 ( -0.000 1.015 -2.350) 2.560 2.767 ( -0.000 0.774 0.483) 0.912 2.786 ( -0.000 1.128 0.759) 1.360 2.790 ( -0.000 1.343 -1.616) 2.101 3.022 ( 0.000 -1.557 -0.828) 1.764 3.092 ( 0.000 1.351 2.622) 2.950 3.114 ( -0.000 6.314 1.556) 6.502 3.127 ( -0.000 1.801 -2.534) 3.108 3.388 ( 0.000 -1.290 0.106) 1.294 3.391 ( 0.000 -0.698 -0.250) 0.741 3.398 ( 0.000 -0.783 0.849) 1.155 3.415 ( 0.000 -0.273 -0.021) 0.274 3.745 ( 0.000 0.300 5.616) 5.624 3.853 ( -0.000 1.827 -8.916) 9.101 4.469 ( 0.000 0.561 8.977) 8.995 4.617 ( -0.000 4.173 -7.664) 8.726 6.673 ( 0.000 -7.798 0.893) 7.849 6.744 ( 0.000 -5.030 0.458) 5.051 6.791 ( 0.000 -11.044 3.256) 11.514 7.017 ( 0.000 -6.483 9.105) 11.177 7.405 ( -0.000 1.481 -12.102) 12.192 7.560 ( -0.000 8.191 -1.534) 8.334 ======================= Grid point 62 (18/19) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 0.000 -0.000 4.386) 4.386 0.824 ( 0.000 -0.000 4.386) 4.386 0.843 ( 0.000 -0.000 0.350) 0.350 0.888 ( 0.000 -0.000 -0.238) 0.238 0.888 ( -0.000 0.000 -0.238) 0.238 0.925 ( -0.000 0.000 -0.718) 0.718 0.932 ( -0.000 0.000 -3.736) 3.736 0.932 ( -0.000 0.000 -3.736) 3.736 0.940 ( -0.000 0.000 -1.374) 1.374 1.049 ( -0.000 0.000 -3.752) 3.752 1.049 ( -0.000 0.000 -3.752) 3.752 1.060 ( -0.000 0.000 -8.104) 8.104 1.348 ( 0.000 -0.000 1.156) 1.156 1.348 ( 0.000 -0.000 1.156) 1.156 1.377 ( 0.000 -0.000 2.440) 2.440 1.406 ( 0.000 -0.000 2.504) 2.504 1.406 ( 0.000 -0.000 2.504) 2.504 1.436 ( -0.000 0.000 -0.675) 0.675 1.485 ( -0.000 0.000 -4.928) 4.928 1.485 ( -0.000 0.000 -4.928) 4.928 1.568 ( -0.000 0.000 -3.208) 3.208 1.568 ( -0.000 0.000 -3.208) 3.208 1.797 ( 0.000 -0.000 9.971) 9.971 1.842 ( 0.000 -0.000 4.317) 4.317 1.842 ( 0.000 0.000 4.317) 4.317 1.934 ( 0.000 0.000 -0.490) 0.490 1.934 ( -0.000 0.000 -0.490) 0.490 1.978 ( 0.000 -0.000 1.572) 1.572 1.978 ( 0.000 -0.000 1.572) 1.572 2.057 ( -0.000 0.000 -2.101) 2.101 2.057 ( -0.000 0.000 -2.101) 2.101 2.066 ( -0.000 0.000 -4.167) 4.167 2.137 ( 0.000 -0.000 2.256) 2.256 2.146 ( 0.000 -0.000 0.268) 0.268 2.357 ( 0.000 -0.000 3.091) 3.091 2.368 ( 0.000 -0.000 0.278) 0.278 2.368 ( 0.000 -0.000 0.278) 0.278 2.388 ( 0.000 -0.000 -0.458) 0.458 2.388 ( -0.000 0.000 -0.458) 0.458 2.453 ( -0.000 0.000 -1.850) 1.850 2.543 ( 0.000 -0.000 0.546) 0.546 2.543 ( 0.000 -0.000 0.546) 0.546 2.618 ( -0.000 0.000 -2.720) 2.720 2.618 ( -0.000 0.000 -2.720) 2.720 2.623 ( 0.000 -0.000 3.096) 3.096 2.736 ( -0.000 0.000 -1.177) 1.177 2.767 ( 0.000 -0.000 0.227) 0.227 2.825 ( -0.000 0.000 -3.735) 3.735 3.010 ( 0.000 -0.000 1.886) 1.886 3.010 ( 0.000 -0.000 1.886) 1.886 3.118 ( -0.000 0.000 -3.657) 3.657 3.118 ( -0.000 0.000 -3.657) 3.657 3.412 ( 0.000 -0.000 0.762) 0.762 3.412 ( 0.000 -0.000 0.762) 0.762 3.421 ( 0.000 -0.000 0.287) 0.287 3.421 ( -0.000 -0.000 0.287) 0.287 3.634 ( 0.000 -0.000 4.785) 4.785 3.914 ( -0.000 0.000 -9.103) 9.103 4.341 ( 0.000 -0.000 7.774) 7.774 4.628 ( -0.000 0.000 -6.533) 6.533 6.923 ( 0.000 -0.000 9.986) 9.986 6.923 ( 0.000 -0.000 9.986) 9.986 6.954 ( 0.000 -0.000 9.727) 9.727 7.191 ( 0.000 -0.000 -2.274) 2.274 7.191 ( -0.000 0.000 -2.274) 2.274 7.366 ( -0.000 0.000 -10.605) 10.605 ======================= Grid point 63 (19/19) ======================= q-point: (-0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( -3.921 -2.264 4.163) 6.151 0.789 ( -5.218 -3.013 -0.822) 6.081 0.812 ( -4.730 -2.731 1.746) 5.734 0.873 ( -0.136 -0.078 -2.559) 2.564 0.908 ( 1.789 1.033 -3.043) 3.678 0.925 ( 0.493 0.285 -1.298) 1.417 0.941 ( 1.064 0.614 -0.090) 1.232 0.963 ( 2.524 1.457 0.675) 2.992 0.989 ( 3.028 1.748 -3.062) 4.648 1.014 ( 3.963 2.288 5.501) 7.155 1.027 ( 2.783 1.607 -5.156) 6.075 1.080 ( 4.911 2.836 -1.639) 5.903 1.328 ( -3.621 -2.091 -0.502) 4.212 1.330 ( -3.033 -1.751 2.558) 4.337 1.334 ( -2.312 -1.335 0.452) 2.707 1.418 ( 0.651 0.376 1.822) 1.971 1.431 ( -0.319 -0.184 -3.216) 3.237 1.450 ( 0.419 0.242 2.970) 3.009 1.455 ( 1.074 0.620 -4.043) 4.229 1.518 ( 2.966 1.713 4.380) 5.560 1.519 ( 1.295 0.747 -3.461) 3.770 1.558 ( 1.446 0.835 -3.560) 3.932 1.778 ( -6.306 -3.641 3.693) 8.165 1.852 ( -4.505 -2.601 -3.182) 6.098 1.881 ( -1.603 -0.925 5.194) 5.514 1.919 ( -1.392 -0.804 0.642) 1.730 1.959 ( 2.062 1.190 3.553) 4.277 2.003 ( -0.223 -0.129 -4.662) 4.670 2.006 ( -0.489 -0.282 2.960) 3.013 2.011 ( 0.083 0.048 -0.450) 0.460 2.017 ( 0.915 0.528 -0.461) 1.153 2.063 ( 1.664 0.960 -2.631) 3.258 2.164 ( 0.676 0.390 0.254) 0.821 2.181 ( 2.935 1.694 0.168) 3.393 2.347 ( -1.643 -0.949 -0.051) 1.898 2.371 ( -0.835 -0.482 1.695) 1.950 2.372 ( 0.549 0.317 -0.375) 0.737 2.400 ( 1.016 0.587 1.717) 2.079 2.408 ( 1.244 0.718 -1.094) 1.806 2.420 ( -0.547 -0.316 -2.705) 2.777 2.559 ( 0.046 0.027 2.419) 2.419 2.572 ( 1.274 0.736 1.341) 1.991 2.581 ( 0.216 0.125 -1.424) 1.446 2.603 ( 0.691 0.399 -3.060) 3.162 2.691 ( 1.679 0.969 3.329) 3.852 2.738 ( 2.242 1.294 -1.836) 3.174 2.777 ( 0.652 0.376 -0.017) 0.753 2.783 ( -0.217 -0.125 -1.690) 1.708 3.019 ( -0.981 -0.566 2.838) 3.056 3.063 ( 1.232 0.712 2.841) 3.178 3.077 ( 1.371 0.792 -3.637) 3.967 3.097 ( 1.442 0.832 -3.084) 3.505 3.404 ( -1.135 -0.655 0.520) 1.410 3.409 ( -0.956 -0.552 0.535) 1.226 3.416 ( -0.358 -0.207 -0.166) 0.446 3.422 ( -0.199 -0.115 -0.306) 0.383 3.724 ( 1.590 0.918 6.698) 6.945 3.816 ( 1.098 0.634 -8.763) 8.854 4.458 ( 1.528 0.882 9.045) 9.216 4.554 ( 0.872 0.504 -7.632) 7.698 6.819 ( -10.483 -6.052 5.403) 13.256 6.934 ( -9.716 -5.609 -4.228) 11.989 6.982 ( -7.517 -4.340 4.753) 9.896 7.182 ( 5.302 3.061 12.188) 13.639 7.234 ( -2.008 -1.159 -11.108) 11.348 7.372 ( 10.705 6.181 -2.318) 12.576 =================== 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 10.957 10.957 11.707 0.000 -0.000 -0.000 3/8250 20.0 2.617 2.617 3.072 0.000 -0.000 -0.000 3/8250 30.0 1.299 1.299 1.591 0.000 -0.000 -0.000 3/8250 40.0 0.849 0.849 1.062 0.000 -0.000 -0.000 3/8250 50.0 0.636 0.636 0.805 0.000 -0.000 -0.000 3/8250 60.0 0.515 0.515 0.657 0.000 -0.000 -0.000 3/8250 70.0 0.439 0.439 0.561 0.000 -0.000 -0.000 3/8250 80.0 0.386 0.386 0.494 0.000 -0.000 -0.000 3/8250 90.0 0.346 0.346 0.443 0.000 -0.000 -0.000 3/8250 100.0 0.315 0.315 0.404 0.000 -0.000 -0.000 3/8250 110.0 0.290 0.290 0.371 0.000 -0.000 -0.000 3/8250 120.0 0.269 0.269 0.344 0.000 -0.000 -0.000 3/8250 130.0 0.251 0.251 0.320 0.000 -0.000 -0.000 3/8250 140.0 0.235 0.235 0.300 0.000 -0.000 -0.000 3/8250 150.0 0.221 0.221 0.282 0.000 -0.000 -0.000 3/8250 160.0 0.209 0.209 0.266 0.000 -0.000 -0.000 3/8250 170.0 0.198 0.198 0.252 0.000 -0.000 -0.000 3/8250 180.0 0.188 0.188 0.239 0.000 -0.000 -0.000 3/8250 190.0 0.179 0.179 0.228 0.000 -0.000 -0.000 3/8250 200.0 0.171 0.171 0.217 0.000 -0.000 -0.000 3/8250 210.0 0.163 0.163 0.208 0.000 -0.000 -0.000 3/8250 220.0 0.156 0.156 0.199 0.000 -0.000 -0.000 3/8250 230.0 0.150 0.150 0.191 0.000 -0.000 -0.000 3/8250 240.0 0.144 0.144 0.183 0.000 -0.000 -0.000 3/8250 250.0 0.139 0.139 0.176 0.000 -0.000 -0.000 3/8250 260.0 0.134 0.134 0.170 0.000 -0.000 -0.000 3/8250 270.0 0.129 0.129 0.164 0.000 -0.000 -0.000 3/8250 280.0 0.125 0.125 0.159 0.000 -0.000 -0.000 3/8250 290.0 0.121 0.121 0.153 0.000 -0.000 -0.000 3/8250 300.0 0.117 0.117 0.148 0.000 -0.000 -0.000 3/8250 310.0 0.113 0.113 0.144 0.000 -0.000 -0.000 3/8250 320.0 0.110 0.110 0.139 0.000 -0.000 -0.000 3/8250 330.0 0.107 0.107 0.135 0.000 -0.000 -0.000 3/8250 340.0 0.103 0.103 0.132 0.000 -0.000 -0.000 3/8250 350.0 0.101 0.101 0.128 0.000 -0.000 -0.000 3/8250 360.0 0.098 0.098 0.124 0.000 -0.000 -0.000 3/8250 370.0 0.095 0.095 0.121 0.000 -0.000 -0.000 3/8250 380.0 0.093 0.093 0.118 0.000 -0.000 -0.000 3/8250 390.0 0.091 0.091 0.115 0.000 -0.000 -0.000 3/8250 400.0 0.088 0.088 0.112 0.000 -0.000 -0.000 3/8250 410.0 0.086 0.086 0.110 0.000 -0.000 -0.000 3/8250 420.0 0.084 0.084 0.107 0.000 -0.000 -0.000 3/8250 430.0 0.082 0.082 0.105 0.000 -0.000 -0.000 3/8250 440.0 0.081 0.081 0.102 0.000 -0.000 -0.000 3/8250 450.0 0.079 0.079 0.100 0.000 -0.000 -0.000 3/8250 460.0 0.077 0.077 0.098 0.000 -0.000 -0.000 3/8250 470.0 0.076 0.076 0.096 0.000 -0.000 -0.000 3/8250 480.0 0.074 0.074 0.094 0.000 -0.000 -0.000 3/8250 490.0 0.073 0.073 0.092 0.000 -0.000 -0.000 3/8250 500.0 0.071 0.071 0.090 0.000 -0.000 -0.000 3/8250 510.0 0.070 0.070 0.089 0.000 -0.000 -0.000 3/8250 520.0 0.068 0.068 0.087 0.000 -0.000 -0.000 3/8250 530.0 0.067 0.067 0.085 0.000 -0.000 -0.000 3/8250 540.0 0.066 0.066 0.084 0.000 -0.000 -0.000 3/8250 550.0 0.065 0.065 0.082 0.000 -0.000 -0.000 3/8250 560.0 0.064 0.064 0.081 0.000 -0.000 -0.000 3/8250 570.0 0.063 0.063 0.079 0.000 -0.000 -0.000 3/8250 580.0 0.061 0.061 0.078 0.000 -0.000 -0.000 3/8250 590.0 0.060 0.060 0.077 0.000 -0.000 -0.000 3/8250 600.0 0.059 0.059 0.075 0.000 -0.000 -0.000 3/8250 610.0 0.058 0.058 0.074 0.000 -0.000 -0.000 3/8250 620.0 0.058 0.058 0.073 0.000 -0.000 -0.000 3/8250 630.0 0.057 0.057 0.072 0.000 -0.000 -0.000 3/8250 640.0 0.056 0.056 0.071 0.000 -0.000 -0.000 3/8250 650.0 0.055 0.055 0.070 0.000 -0.000 -0.000 3/8250 660.0 0.054 0.054 0.069 0.000 -0.000 -0.000 3/8250 670.0 0.053 0.053 0.068 0.000 -0.000 -0.000 3/8250 680.0 0.053 0.053 0.067 0.000 -0.000 -0.000 3/8250 690.0 0.052 0.052 0.066 0.000 -0.000 -0.000 3/8250 700.0 0.051 0.051 0.065 0.000 -0.000 -0.000 3/8250 710.0 0.050 0.050 0.064 0.000 -0.000 -0.000 3/8250 720.0 0.050 0.050 0.063 0.000 -0.000 -0.000 3/8250 730.0 0.049 0.049 0.062 0.000 -0.000 -0.000 3/8250 740.0 0.048 0.048 0.061 0.000 -0.000 -0.000 3/8250 750.0 0.048 0.048 0.061 0.000 -0.000 -0.000 3/8250 760.0 0.047 0.047 0.060 0.000 -0.000 -0.000 3/8250 770.0 0.046 0.046 0.059 0.000 -0.000 -0.000 3/8250 780.0 0.046 0.046 0.058 0.000 -0.000 -0.000 3/8250 790.0 0.045 0.045 0.057 0.000 -0.000 -0.000 3/8250 800.0 0.045 0.045 0.057 0.000 -0.000 -0.000 3/8250 810.0 0.044 0.044 0.056 0.000 -0.000 -0.000 3/8250 820.0 0.044 0.044 0.055 0.000 -0.000 -0.000 3/8250 830.0 0.043 0.043 0.055 0.000 -0.000 -0.000 3/8250 840.0 0.043 0.043 0.054 0.000 -0.000 -0.000 3/8250 850.0 0.042 0.042 0.053 0.000 -0.000 -0.000 3/8250 860.0 0.042 0.042 0.053 0.000 -0.000 -0.000 3/8250 870.0 0.041 0.041 0.052 0.000 -0.000 -0.000 3/8250 880.0 0.041 0.041 0.052 0.000 -0.000 -0.000 3/8250 890.0 0.040 0.040 0.051 0.000 -0.000 -0.000 3/8250 900.0 0.040 0.040 0.050 0.000 -0.000 -0.000 3/8250 910.0 0.039 0.039 0.050 0.000 -0.000 -0.000 3/8250 920.0 0.039 0.039 0.049 0.000 -0.000 -0.000 3/8250 930.0 0.039 0.039 0.049 0.000 -0.000 -0.000 3/8250 940.0 0.038 0.038 0.048 0.000 -0.000 -0.000 3/8250 950.0 0.038 0.038 0.048 0.000 -0.000 -0.000 3/8250 960.0 0.037 0.037 0.047 0.000 -0.000 -0.000 3/8250 970.0 0.037 0.037 0.047 0.000 -0.000 -0.000 3/8250 980.0 0.037 0.037 0.046 0.000 -0.000 -0.000 3/8250 990.0 0.036 0.036 0.046 0.000 -0.000 -0.000 3/8250 1000.0 0.036 0.036 0.045 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 08:32:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|