----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:29:34]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6 (174) Number of symmetry operations in supercell: 18 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.605714832084260 0.000000000000000 0.000000000000000 b -5.302857416042130 9.184818469878381 0.000000000000000 c 0.000000000000000 0.000000000000000 4.142457270000000 Atomic positions (fractional): *1 F 0.04976683668165 0.61369749814181 0.50000000000000 18.998 2 F 0.38630250185819 0.43606933853984 0.50000000000000 18.998 3 F 0.56393066146016 0.95023316331835 0.50000000000000 18.998 *4 F 0.21613650812529 0.09729492293632 0.50000000000000 18.998 5 F 0.90270507706368 0.11884158518898 0.50000000000000 18.998 6 F 0.88115841481102 0.78386349187471 0.50000000000000 18.998 *7 F 0.63080193905232 0.56810709893333 0.00000000000000 18.998 8 F 0.93730515988100 0.36919806094768 0.00000000000000 18.998 9 F 0.43189290106667 0.06269484011900 0.00000000000000 18.998 *10 F 0.12135739914423 0.84432175725772 0.00000000000000 18.998 11 F 0.15567824274228 0.27703564188651 0.00000000000000 18.998 12 F 0.72296435811349 0.87864260085577 0.00000000000000 18.998 *13 Cl 0.66666666666667 0.33333333333333 0.50000000000000 35.453 *14 Cl 0.33333333333333 0.66666666666667 0.00000000000000 35.453 *15 Ba 0.88936970820310 0.59027206538538 0.00000000000000 137.327 *16 Ba 0.59740437171633 0.71127335553236 0.50000000000000 137.327 17 Ba 0.11386898381604 0.40259562828367 0.50000000000000 137.327 18 Ba 0.28872664446764 0.88613101618396 0.50000000000000 137.327 19 Ba 0.40972793461462 0.29909764281772 0.00000000000000 137.327 20 Ba 0.70090235718228 0.11063029179691 0.00000000000000 137.327 *21 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.605714832084260 0.000000000000000 0.000000000000000 b -5.302857416042130 9.184818469878381 0.000000000000000 c 0.000000000000000 0.000000000000000 4.142457270000000 Atomic positions (fractional): *1 F 0.04976683668165 0.61369749814181 0.50000000000000 18.998 > 1 2 F 0.38630250185819 0.43606933853984 0.50000000000000 18.998 > 2 3 F 0.56393066146016 0.95023316331835 0.50000000000000 18.998 > 3 *4 F 0.21613650812529 0.09729492293632 0.50000000000000 18.998 > 4 5 F 0.90270507706368 0.11884158518898 0.50000000000000 18.998 > 5 6 F 0.88115841481102 0.78386349187471 0.50000000000000 18.998 > 6 *7 F 0.63080193905232 0.56810709893333 0.00000000000000 18.998 > 7 8 F 0.93730515988100 0.36919806094768 0.00000000000000 18.998 > 8 9 F 0.43189290106667 0.06269484011900 0.00000000000000 18.998 > 9 *10 F 0.12135739914423 0.84432175725772 0.00000000000000 18.998 > 10 11 F 0.15567824274228 0.27703564188651 0.00000000000000 18.998 > 11 12 F 0.72296435811349 0.87864260085577 0.00000000000000 18.998 > 12 *13 Cl 0.66666666666667 0.33333333333333 0.50000000000000 35.453 > 13 *14 Cl 0.33333333333333 0.66666666666667 0.00000000000000 35.453 > 14 *15 Ba 0.88936970820310 0.59027206538538 0.00000000000000 137.327 > 15 *16 Ba 0.59740437171633 0.71127335553236 0.50000000000000 137.327 > 16 17 Ba 0.11386898381604 0.40259562828367 0.50000000000000 137.327 > 17 18 Ba 0.28872664446764 0.88613101618396 0.50000000000000 137.327 > 18 19 Ba 0.40972793461462 0.29909764281772 0.00000000000000 137.327 > 19 20 Ba 0.70090235718228 0.11063029179691 0.00000000000000 137.327 > 20 *21 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 21 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.605714832084260 0.000000000000000 0.000000000000000 b -5.302857416042130 9.184818469878381 0.000000000000000 c 0.000000000000000 0.000000000000000 12.427371810000000 Atomic positions (fractional): *1 F 0.04976683668165 0.61369749814181 0.16666666666667 18.998 > 1 2 F 0.04976683668165 0.61369749814181 0.50000000000000 18.998 > 1 3 F 0.04976683668165 0.61369749814181 0.83333333333333 18.998 > 1 4 F 0.38630250185819 0.43606933853984 0.16666666666667 18.998 > 2 5 F 0.38630250185819 0.43606933853984 0.50000000000000 18.998 > 2 6 F 0.38630250185819 0.43606933853984 0.83333333333333 18.998 > 2 7 F 0.56393066146016 0.95023316331835 0.16666666666667 18.998 > 3 8 F 0.56393066146016 0.95023316331835 0.50000000000000 18.998 > 3 9 F 0.56393066146016 0.95023316331835 0.83333333333333 18.998 > 3 *10 F 0.21613650812529 0.09729492293632 0.16666666666667 18.998 > 4 11 F 0.21613650812529 0.09729492293632 0.50000000000000 18.998 > 4 12 F 0.21613650812529 0.09729492293632 0.83333333333333 18.998 > 4 13 F 0.90270507706368 0.11884158518898 0.16666666666667 18.998 > 5 14 F 0.90270507706368 0.11884158518898 0.50000000000000 18.998 > 5 15 F 0.90270507706368 0.11884158518898 0.83333333333333 18.998 > 5 16 F 0.88115841481102 0.78386349187471 0.16666666666667 18.998 > 6 17 F 0.88115841481102 0.78386349187471 0.50000000000000 18.998 > 6 18 F 0.88115841481102 0.78386349187471 0.83333333333333 18.998 > 6 *19 F 0.63080193905232 0.56810709893333 0.00000000000000 18.998 > 7 20 F 0.63080193905232 0.56810709893333 0.33333333333333 18.998 > 7 21 F 0.63080193905232 0.56810709893333 0.66666666666667 18.998 > 7 22 F 0.93730515988100 0.36919806094768 0.00000000000000 18.998 > 8 23 F 0.93730515988100 0.36919806094768 0.33333333333333 18.998 > 8 24 F 0.93730515988100 0.36919806094768 0.66666666666667 18.998 > 8 25 F 0.43189290106667 0.06269484011900 0.00000000000000 18.998 > 9 26 F 0.43189290106667 0.06269484011900 0.33333333333333 18.998 > 9 27 F 0.43189290106667 0.06269484011900 0.66666666666667 18.998 > 9 *28 F 0.12135739914423 0.84432175725772 0.00000000000000 18.998 > 10 29 F 0.12135739914423 0.84432175725772 0.33333333333333 18.998 > 10 30 F 0.12135739914423 0.84432175725772 0.66666666666667 18.998 > 10 31 F 0.15567824274228 0.27703564188651 0.00000000000000 18.998 > 11 32 F 0.15567824274228 0.27703564188651 0.33333333333333 18.998 > 11 33 F 0.15567824274228 0.27703564188651 0.66666666666667 18.998 > 11 34 F 0.72296435811349 0.87864260085577 0.00000000000000 18.998 > 12 35 F 0.72296435811349 0.87864260085577 0.33333333333333 18.998 > 12 36 F 0.72296435811349 0.87864260085577 0.66666666666667 18.998 > 12 *37 Cl 0.66666666666667 0.33333333333333 0.16666666666667 35.453 > 13 38 Cl 0.66666666666667 0.33333333333333 0.50000000000000 35.453 > 13 39 Cl 0.66666666666667 0.33333333333333 0.83333333333333 35.453 > 13 *40 Cl 0.33333333333333 0.66666666666667 0.00000000000000 35.453 > 14 41 Cl 0.33333333333333 0.66666666666667 0.33333333333333 35.453 > 14 42 Cl 0.33333333333333 0.66666666666667 0.66666666666667 35.453 > 14 *43 Ba 0.88936970820310 0.59027206538538 0.00000000000000 137.327 > 15 44 Ba 0.88936970820310 0.59027206538538 0.33333333333333 137.327 > 15 45 Ba 0.88936970820310 0.59027206538538 0.66666666666667 137.327 > 15 *46 Ba 0.59740437171633 0.71127335553236 0.16666666666667 137.327 > 16 47 Ba 0.59740437171633 0.71127335553236 0.50000000000000 137.327 > 16 48 Ba 0.59740437171633 0.71127335553236 0.83333333333333 137.327 > 16 49 Ba 0.11386898381604 0.40259562828367 0.16666666666667 137.327 > 17 50 Ba 0.11386898381604 0.40259562828367 0.50000000000000 137.327 > 17 51 Ba 0.11386898381604 0.40259562828367 0.83333333333333 137.327 > 17 52 Ba 0.28872664446764 0.88613101618396 0.16666666666667 137.327 > 18 53 Ba 0.28872664446764 0.88613101618396 0.50000000000000 137.327 > 18 54 Ba 0.28872664446764 0.88613101618396 0.83333333333333 137.327 > 18 55 Ba 0.40972793461462 0.29909764281772 0.00000000000000 137.327 > 19 56 Ba 0.40972793461462 0.29909764281772 0.33333333333333 137.327 > 19 57 Ba 0.40972793461462 0.29909764281772 0.66666666666667 137.327 > 19 58 Ba 0.70090235718228 0.11063029179691 0.00000000000000 137.327 > 20 59 Ba 0.70090235718228 0.11063029179691 0.33333333333333 137.327 > 20 60 Ba 0.70090235718228 0.11063029179691 0.66666666666667 137.327 > 20 *61 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 21 62 Ba 0.00000000000000 0.00000000000000 0.33333333333333 137.327 > 21 63 Ba 0.00000000000000 0.00000000000000 0.66666666666667 137.327 > 21 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7366407 0.0000001 0.0000000 -0.0000001 2.7366407 0.0000000 0.0000000 0.0000000 2.7485172 -------------------------- Born effective charges -------------------------- 1 F -1.4328620 -0.0134579 0.0000000 -0.0417250 -1.2408015 0.0000000 0.0000000 0.0000000 -1.3484924 2 F -1.3127116 0.1110939 0.0000000 0.0828268 -1.3609520 0.0000000 0.0000000 0.0000000 -1.3484924 3 F -1.2649217 -0.0552353 0.0000000 -0.0835025 -1.4087418 0.0000000 0.0000000 0.0000000 -1.3484924 4 F -1.3124633 -0.0295445 0.0000000 -0.0155581 -1.2998012 0.0000000 0.0000000 0.0000000 -1.3525543 5 F -1.3224967 0.0097653 0.0000000 0.0237517 -1.2897678 0.0000000 0.0000000 0.0000000 -1.3525543 6 F -1.2834368 -0.0012004 0.0000000 0.0127860 -1.3288278 0.0000000 0.0000000 0.0000000 -1.3525543 7 F -1.4219877 0.0590291 0.0000000 0.0592847 -1.3718345 0.0000000 0.0000000 0.0000000 -1.2355932 8 F -1.4356042 -0.0514233 0.0000000 -0.0511676 -1.3582180 0.0000000 0.0000000 0.0000000 -1.2355932 9 F -1.3331414 -0.0079893 0.0000000 -0.0077337 -1.4606808 0.0000000 0.0000000 0.0000000 -1.2355932 10 F -1.5214644 -0.0164168 0.0000000 -0.0107089 -1.3206318 0.0000000 0.0000000 0.0000000 -1.2434297 11 F -1.3825857 0.0908905 0.0000000 0.0965984 -1.4595105 0.0000000 0.0000000 0.0000000 -1.2434297 12 F -1.3590942 -0.0830356 0.0000000 -0.0773277 -1.4830020 0.0000000 0.0000000 0.0000000 -1.2434297 13 Cl -1.1225016 -0.0143780 0.0000000 0.0143780 -1.1225016 0.0000000 0.0000000 0.0000000 -1.3324461 14 Cl -1.1265797 0.0103701 0.0000000 -0.0103701 -1.1265797 0.0000000 0.0000000 0.0000000 -1.3551184 15 Ba 2.7274271 0.0807539 0.0000000 0.0909948 2.6225416 0.0000000 0.0000000 0.0000000 2.5527165 16 Ba 2.5131863 -0.0259874 0.0000000 -0.0114430 2.7009665 0.0000000 0.0000000 0.0000000 2.7183980 17 Ba 2.6702293 -0.0792258 0.0000000 -0.0646814 2.5439235 0.0000000 0.0000000 0.0000000 2.7183980 18 Ba 2.6378136 0.0833966 0.0000000 0.0979410 2.5763392 0.0000000 0.0000000 0.0000000 2.7183980 19 Ba 2.7231324 -0.0934743 0.0000000 -0.0832335 2.6268363 0.0000000 0.0000000 0.0000000 2.5527165 20 Ba 2.5743936 -0.0026409 0.0000000 0.0076000 2.7755751 0.0000000 0.0000000 0.0000000 2.5527165 21 Ba 2.7856689 0.0287099 0.0000000 -0.0287099 2.7856689 0.0000000 0.0000000 0.0000000 2.4144293 ---------------------------------------------------------------------------- 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: 189/189 Permutation basis: 6111/6111 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1056 Number of blocks in projector: 495 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: 606 Use submatrix version of eigh solver. (1) Block: 500 / 606 (2) Block: 250 / 500 (2) 221 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 471 eigenvectors found. (1) Block: 606 / 606 (1) 85 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 21 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 162 Use standard eigh solver. Tree of FC basis block matrices: - (1056, 1018), data: False |-- (162, 153), data: True |-- (288, 288), data: True |-- (606, 577), data: False |-- (606, 21), data: (606, 50) @ (50, 21) |-- (106, 85), data: True |-- (500, 471), data: False |-- (500, 29), data: (500, 58) @ (58, 29) |-- (250, 221), data: True |-- (250, 221), data: True ----- Solver_atoms: 1 -- 63 / 63 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 480 - Time: 0.624 Solver_block: 200 / 480 - Time: 0.620 Solver_block: 300 / 480 - Time: 0.620 Solver_block: 400 / 480 - Time: 0.620 Solver_block: 480 / 480 - Time: 0.508 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.018 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 189/189 Permutation basis: 6111/6111 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1056 Number of blocks in projector: 495 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: 606 Use submatrix version of eigh solver. (1) Block: 500 / 606 (2) Block: 250 / 500 (2) 221 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 471 eigenvectors found. (1) Block: 606 / 606 (1) 85 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 21 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 162 Use standard eigh solver. Tree of FC basis block matrices: - (1056, 1018), data: False |-- (162, 153), data: True |-- (288, 288), data: True |-- (606, 577), data: False |-- (606, 21), data: (606, 50) @ (50, 21) |-- (106, 85), data: True |-- (500, 471), data: False |-- (500, 29), data: (500, 58) @ (58, 29) |-- (250, 221), data: True |-- (250, 221), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:29:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:29:49]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6 (174) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.605714832084260 0.000000000000000 0.000000000000000 b -5.302857416042130 9.184818469878381 0.000000000000000 c 0.000000000000000 0.000000000000000 4.142457270000000 Atomic positions (fractional): 1 F 0.04976683668165 0.61369749814181 0.50000000000000 18.998 2 F 0.38630250185819 0.43606933853984 0.50000000000000 18.998 3 F 0.56393066146016 0.95023316331835 0.50000000000000 18.998 4 F 0.21613650812529 0.09729492293632 0.50000000000000 18.998 5 F 0.90270507706368 0.11884158518898 0.50000000000000 18.998 6 F 0.88115841481102 0.78386349187471 0.50000000000000 18.998 7 F 0.63080193905232 0.56810709893333 0.00000000000000 18.998 8 F 0.93730515988100 0.36919806094768 0.00000000000000 18.998 9 F 0.43189290106667 0.06269484011900 0.00000000000000 18.998 10 F 0.12135739914423 0.84432175725772 0.00000000000000 18.998 11 F 0.15567824274228 0.27703564188651 0.00000000000000 18.998 12 F 0.72296435811349 0.87864260085577 0.00000000000000 18.998 13 Cl 0.66666666666667 0.33333333333333 0.50000000000000 35.453 14 Cl 0.33333333333333 0.66666666666667 0.00000000000000 35.453 15 Ba 0.88936970820310 0.59027206538538 0.00000000000000 137.327 16 Ba 0.59740437171633 0.71127335553236 0.50000000000000 137.327 17 Ba 0.11386898381604 0.40259562828367 0.50000000000000 137.327 18 Ba 0.28872664446764 0.88613101618396 0.50000000000000 137.327 19 Ba 0.40972793461462 0.29909764281772 0.00000000000000 137.327 20 Ba 0.70090235718228 0.11063029179691 0.00000000000000 137.327 21 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.605714832084260 0.000000000000000 0.000000000000000 b -5.302857416042130 9.184818469878381 0.000000000000000 c 0.000000000000000 0.000000000000000 12.427371810000000 Atomic positions (fractional): 1 F 0.04976683668165 0.61369749814181 0.16666666666667 18.998 > 1 2 F 0.04976683668165 0.61369749814181 0.50000000000000 18.998 > 1 3 F 0.04976683668165 0.61369749814181 0.83333333333333 18.998 > 1 4 F 0.38630250185819 0.43606933853984 0.16666666666667 18.998 > 4 5 F 0.38630250185819 0.43606933853984 0.50000000000000 18.998 > 4 6 F 0.38630250185819 0.43606933853984 0.83333333333333 18.998 > 4 7 F 0.56393066146016 0.95023316331835 0.16666666666667 18.998 > 7 8 F 0.56393066146016 0.95023316331835 0.50000000000000 18.998 > 7 9 F 0.56393066146016 0.95023316331835 0.83333333333333 18.998 > 7 10 F 0.21613650812529 0.09729492293632 0.16666666666667 18.998 > 10 11 F 0.21613650812529 0.09729492293632 0.50000000000000 18.998 > 10 12 F 0.21613650812529 0.09729492293632 0.83333333333333 18.998 > 10 13 F 0.90270507706368 0.11884158518898 0.16666666666667 18.998 > 13 14 F 0.90270507706368 0.11884158518898 0.50000000000000 18.998 > 13 15 F 0.90270507706368 0.11884158518898 0.83333333333333 18.998 > 13 16 F 0.88115841481102 0.78386349187471 0.16666666666667 18.998 > 16 17 F 0.88115841481102 0.78386349187471 0.50000000000000 18.998 > 16 18 F 0.88115841481102 0.78386349187471 0.83333333333333 18.998 > 16 19 F 0.63080193905232 0.56810709893333 0.00000000000000 18.998 > 19 20 F 0.63080193905232 0.56810709893333 0.33333333333333 18.998 > 19 21 F 0.63080193905232 0.56810709893333 0.66666666666667 18.998 > 19 22 F 0.93730515988100 0.36919806094768 0.00000000000000 18.998 > 22 23 F 0.93730515988100 0.36919806094768 0.33333333333333 18.998 > 22 24 F 0.93730515988100 0.36919806094768 0.66666666666667 18.998 > 22 25 F 0.43189290106667 0.06269484011900 0.00000000000000 18.998 > 25 26 F 0.43189290106667 0.06269484011900 0.33333333333333 18.998 > 25 27 F 0.43189290106667 0.06269484011900 0.66666666666667 18.998 > 25 28 F 0.12135739914423 0.84432175725772 0.00000000000000 18.998 > 28 29 F 0.12135739914423 0.84432175725772 0.33333333333333 18.998 > 28 30 F 0.12135739914423 0.84432175725772 0.66666666666667 18.998 > 28 31 F 0.15567824274228 0.27703564188651 0.00000000000000 18.998 > 31 32 F 0.15567824274228 0.27703564188651 0.33333333333333 18.998 > 31 33 F 0.15567824274228 0.27703564188651 0.66666666666667 18.998 > 31 34 F 0.72296435811349 0.87864260085577 0.00000000000000 18.998 > 34 35 F 0.72296435811349 0.87864260085577 0.33333333333333 18.998 > 34 36 F 0.72296435811349 0.87864260085577 0.66666666666667 18.998 > 34 37 Cl 0.66666666666667 0.33333333333333 0.16666666666667 35.453 > 37 38 Cl 0.66666666666667 0.33333333333333 0.50000000000000 35.453 > 37 39 Cl 0.66666666666667 0.33333333333333 0.83333333333333 35.453 > 37 40 Cl 0.33333333333333 0.66666666666667 0.00000000000000 35.453 > 40 41 Cl 0.33333333333333 0.66666666666667 0.33333333333333 35.453 > 40 42 Cl 0.33333333333333 0.66666666666667 0.66666666666667 35.453 > 40 43 Ba 0.88936970820310 0.59027206538538 0.00000000000000 137.327 > 43 44 Ba 0.88936970820310 0.59027206538538 0.33333333333333 137.327 > 43 45 Ba 0.88936970820310 0.59027206538538 0.66666666666667 137.327 > 43 46 Ba 0.59740437171633 0.71127335553236 0.16666666666667 137.327 > 46 47 Ba 0.59740437171633 0.71127335553236 0.50000000000000 137.327 > 46 48 Ba 0.59740437171633 0.71127335553236 0.83333333333333 137.327 > 46 49 Ba 0.11386898381604 0.40259562828367 0.16666666666667 137.327 > 49 50 Ba 0.11386898381604 0.40259562828367 0.50000000000000 137.327 > 49 51 Ba 0.11386898381604 0.40259562828367 0.83333333333333 137.327 > 49 52 Ba 0.28872664446764 0.88613101618396 0.16666666666667 137.327 > 52 53 Ba 0.28872664446764 0.88613101618396 0.50000000000000 137.327 > 52 54 Ba 0.28872664446764 0.88613101618396 0.83333333333333 137.327 > 52 55 Ba 0.40972793461462 0.29909764281772 0.00000000000000 137.327 > 55 56 Ba 0.40972793461462 0.29909764281772 0.33333333333333 137.327 > 55 57 Ba 0.40972793461462 0.29909764281772 0.66666666666667 137.327 > 55 58 Ba 0.70090235718228 0.11063029179691 0.00000000000000 137.327 > 58 59 Ba 0.70090235718228 0.11063029179691 0.33333333333333 137.327 > 58 60 Ba 0.70090235718228 0.11063029179691 0.66666666666667 137.327 > 58 61 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 61 62 Ba 0.00000000000000 0.00000000000000 0.33333333333333 137.327 > 61 63 Ba 0.00000000000000 0.00000000000000 0.66666666666667 137.327 > 61 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7366407 0.0000001 0.0000000 -0.0000001 2.7366407 0.0000000 0.0000000 0.0000000 2.7485172 -------------------------- Born effective charges -------------------------- 1 F -1.4328620 -0.0134579 0.0000000 -0.0417250 -1.2408015 0.0000000 0.0000000 0.0000000 -1.3484924 2 F -1.3127116 0.1110939 0.0000000 0.0828268 -1.3609520 0.0000000 0.0000000 0.0000000 -1.3484924 3 F -1.2649217 -0.0552353 0.0000000 -0.0835025 -1.4087418 0.0000000 0.0000000 0.0000000 -1.3484924 4 F -1.3124633 -0.0295445 0.0000000 -0.0155581 -1.2998012 0.0000000 0.0000000 0.0000000 -1.3525543 5 F -1.3224967 0.0097653 0.0000000 0.0237517 -1.2897678 0.0000000 0.0000000 0.0000000 -1.3525543 6 F -1.2834368 -0.0012004 0.0000000 0.0127860 -1.3288278 0.0000000 0.0000000 0.0000000 -1.3525543 7 F -1.4219877 0.0590291 0.0000000 0.0592847 -1.3718345 0.0000000 0.0000000 0.0000000 -1.2355932 8 F -1.4356042 -0.0514233 0.0000000 -0.0511676 -1.3582180 0.0000000 0.0000000 0.0000000 -1.2355932 9 F -1.3331414 -0.0079893 0.0000000 -0.0077337 -1.4606808 0.0000000 0.0000000 0.0000000 -1.2355932 10 F -1.5214644 -0.0164168 0.0000000 -0.0107089 -1.3206318 0.0000000 0.0000000 0.0000000 -1.2434297 11 F -1.3825857 0.0908905 0.0000000 0.0965984 -1.4595105 0.0000000 0.0000000 0.0000000 -1.2434297 12 F -1.3590942 -0.0830356 0.0000000 -0.0773277 -1.4830020 0.0000000 0.0000000 0.0000000 -1.2434297 13 Cl -1.1225016 -0.0143780 0.0000000 0.0143780 -1.1225016 0.0000000 0.0000000 0.0000000 -1.3324461 14 Cl -1.1265797 0.0103701 0.0000000 -0.0103701 -1.1265797 0.0000000 0.0000000 0.0000000 -1.3551184 15 Ba 2.7274271 0.0807539 0.0000000 0.0909948 2.6225416 0.0000000 0.0000000 0.0000000 2.5527165 16 Ba 2.5131863 -0.0259874 0.0000000 -0.0114430 2.7009665 0.0000000 0.0000000 0.0000000 2.7183980 17 Ba 2.6702293 -0.0792258 0.0000000 -0.0646814 2.5439235 0.0000000 0.0000000 0.0000000 2.7183980 18 Ba 2.6378136 0.0833966 0.0000000 0.0979410 2.5763392 0.0000000 0.0000000 0.0000000 2.7183980 19 Ba 2.7231324 -0.0934743 0.0000000 -0.0832335 2.6268363 0.0000000 0.0000000 0.0000000 2.5527165 20 Ba 2.5743936 -0.0026409 0.0000000 0.0076000 2.7755751 0.0000000 0.0000000 0.0000000 2.5527165 21 Ba 2.7856689 0.0287099 0.0000000 -0.0287099 2.7856689 0.0000000 0.0000000 0.0000000 2.4144293 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 10, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 28, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 40, 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[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 46, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:29:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:29:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6 (174) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.605714832084260 0.000000000000000 0.000000000000000 b -5.302857416042130 9.184818469878381 0.000000000000000 c 0.000000000000000 0.000000000000000 4.142457270000000 Atomic positions (fractional): 1 F 0.04976683668165 0.61369749814181 0.50000000000000 18.998 2 F 0.38630250185819 0.43606933853984 0.50000000000000 18.998 3 F 0.56393066146016 0.95023316331835 0.50000000000000 18.998 4 F 0.21613650812529 0.09729492293632 0.50000000000000 18.998 5 F 0.90270507706368 0.11884158518898 0.50000000000000 18.998 6 F 0.88115841481102 0.78386349187471 0.50000000000000 18.998 7 F 0.63080193905232 0.56810709893333 0.00000000000000 18.998 8 F 0.93730515988100 0.36919806094768 0.00000000000000 18.998 9 F 0.43189290106667 0.06269484011900 0.00000000000000 18.998 10 F 0.12135739914423 0.84432175725772 0.00000000000000 18.998 11 F 0.15567824274228 0.27703564188651 0.00000000000000 18.998 12 F 0.72296435811349 0.87864260085577 0.00000000000000 18.998 13 Cl 0.66666666666667 0.33333333333333 0.50000000000000 35.453 14 Cl 0.33333333333333 0.66666666666667 0.00000000000000 35.453 15 Ba 0.88936970820310 0.59027206538538 0.00000000000000 137.327 16 Ba 0.59740437171633 0.71127335553236 0.50000000000000 137.327 17 Ba 0.11386898381604 0.40259562828367 0.50000000000000 137.327 18 Ba 0.28872664446764 0.88613101618396 0.50000000000000 137.327 19 Ba 0.40972793461462 0.29909764281772 0.00000000000000 137.327 20 Ba 0.70090235718228 0.11063029179691 0.00000000000000 137.327 21 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.605714832084260 0.000000000000000 0.000000000000000 b -5.302857416042130 9.184818469878381 0.000000000000000 c 0.000000000000000 0.000000000000000 12.427371810000000 Atomic positions (fractional): 1 F 0.04976683668165 0.61369749814181 0.16666666666667 18.998 > 1 2 F 0.04976683668165 0.61369749814181 0.50000000000000 18.998 > 1 3 F 0.04976683668165 0.61369749814181 0.83333333333333 18.998 > 1 4 F 0.38630250185819 0.43606933853984 0.16666666666667 18.998 > 4 5 F 0.38630250185819 0.43606933853984 0.50000000000000 18.998 > 4 6 F 0.38630250185819 0.43606933853984 0.83333333333333 18.998 > 4 7 F 0.56393066146016 0.95023316331835 0.16666666666667 18.998 > 7 8 F 0.56393066146016 0.95023316331835 0.50000000000000 18.998 > 7 9 F 0.56393066146016 0.95023316331835 0.83333333333333 18.998 > 7 10 F 0.21613650812529 0.09729492293632 0.16666666666667 18.998 > 10 11 F 0.21613650812529 0.09729492293632 0.50000000000000 18.998 > 10 12 F 0.21613650812529 0.09729492293632 0.83333333333333 18.998 > 10 13 F 0.90270507706368 0.11884158518898 0.16666666666667 18.998 > 13 14 F 0.90270507706368 0.11884158518898 0.50000000000000 18.998 > 13 15 F 0.90270507706368 0.11884158518898 0.83333333333333 18.998 > 13 16 F 0.88115841481102 0.78386349187471 0.16666666666667 18.998 > 16 17 F 0.88115841481102 0.78386349187471 0.50000000000000 18.998 > 16 18 F 0.88115841481102 0.78386349187471 0.83333333333333 18.998 > 16 19 F 0.63080193905232 0.56810709893333 0.00000000000000 18.998 > 19 20 F 0.63080193905232 0.56810709893333 0.33333333333333 18.998 > 19 21 F 0.63080193905232 0.56810709893333 0.66666666666667 18.998 > 19 22 F 0.93730515988100 0.36919806094768 0.00000000000000 18.998 > 22 23 F 0.93730515988100 0.36919806094768 0.33333333333333 18.998 > 22 24 F 0.93730515988100 0.36919806094768 0.66666666666667 18.998 > 22 25 F 0.43189290106667 0.06269484011900 0.00000000000000 18.998 > 25 26 F 0.43189290106667 0.06269484011900 0.33333333333333 18.998 > 25 27 F 0.43189290106667 0.06269484011900 0.66666666666667 18.998 > 25 28 F 0.12135739914423 0.84432175725772 0.00000000000000 18.998 > 28 29 F 0.12135739914423 0.84432175725772 0.33333333333333 18.998 > 28 30 F 0.12135739914423 0.84432175725772 0.66666666666667 18.998 > 28 31 F 0.15567824274228 0.27703564188651 0.00000000000000 18.998 > 31 32 F 0.15567824274228 0.27703564188651 0.33333333333333 18.998 > 31 33 F 0.15567824274228 0.27703564188651 0.66666666666667 18.998 > 31 34 F 0.72296435811349 0.87864260085577 0.00000000000000 18.998 > 34 35 F 0.72296435811349 0.87864260085577 0.33333333333333 18.998 > 34 36 F 0.72296435811349 0.87864260085577 0.66666666666667 18.998 > 34 37 Cl 0.66666666666667 0.33333333333333 0.16666666666667 35.453 > 37 38 Cl 0.66666666666667 0.33333333333333 0.50000000000000 35.453 > 37 39 Cl 0.66666666666667 0.33333333333333 0.83333333333333 35.453 > 37 40 Cl 0.33333333333333 0.66666666666667 0.00000000000000 35.453 > 40 41 Cl 0.33333333333333 0.66666666666667 0.33333333333333 35.453 > 40 42 Cl 0.33333333333333 0.66666666666667 0.66666666666667 35.453 > 40 43 Ba 0.88936970820310 0.59027206538538 0.00000000000000 137.327 > 43 44 Ba 0.88936970820310 0.59027206538538 0.33333333333333 137.327 > 43 45 Ba 0.88936970820310 0.59027206538538 0.66666666666667 137.327 > 43 46 Ba 0.59740437171633 0.71127335553236 0.16666666666667 137.327 > 46 47 Ba 0.59740437171633 0.71127335553236 0.50000000000000 137.327 > 46 48 Ba 0.59740437171633 0.71127335553236 0.83333333333333 137.327 > 46 49 Ba 0.11386898381604 0.40259562828367 0.16666666666667 137.327 > 49 50 Ba 0.11386898381604 0.40259562828367 0.50000000000000 137.327 > 49 51 Ba 0.11386898381604 0.40259562828367 0.83333333333333 137.327 > 49 52 Ba 0.28872664446764 0.88613101618396 0.16666666666667 137.327 > 52 53 Ba 0.28872664446764 0.88613101618396 0.50000000000000 137.327 > 52 54 Ba 0.28872664446764 0.88613101618396 0.83333333333333 137.327 > 52 55 Ba 0.40972793461462 0.29909764281772 0.00000000000000 137.327 > 55 56 Ba 0.40972793461462 0.29909764281772 0.33333333333333 137.327 > 55 57 Ba 0.40972793461462 0.29909764281772 0.66666666666667 137.327 > 55 58 Ba 0.70090235718228 0.11063029179691 0.00000000000000 137.327 > 58 59 Ba 0.70090235718228 0.11063029179691 0.33333333333333 137.327 > 58 60 Ba 0.70090235718228 0.11063029179691 0.66666666666667 137.327 > 58 61 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 61 62 Ba 0.00000000000000 0.00000000000000 0.33333333333333 137.327 > 61 63 Ba 0.00000000000000 0.00000000000000 0.66666666666667 137.327 > 61 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.7366407 0.0000001 0.0000000 -0.0000001 2.7366407 0.0000000 0.0000000 0.0000000 2.7485172 -------------------------- Born effective charges -------------------------- 1 F -1.4328620 -0.0134579 0.0000000 -0.0417250 -1.2408015 0.0000000 0.0000000 0.0000000 -1.3484924 2 F -1.3127116 0.1110939 0.0000000 0.0828268 -1.3609520 0.0000000 0.0000000 0.0000000 -1.3484924 3 F -1.2649217 -0.0552353 0.0000000 -0.0835025 -1.4087418 0.0000000 0.0000000 0.0000000 -1.3484924 4 F -1.3124633 -0.0295445 0.0000000 -0.0155581 -1.2998012 0.0000000 0.0000000 0.0000000 -1.3525543 5 F -1.3224967 0.0097653 0.0000000 0.0237517 -1.2897678 0.0000000 0.0000000 0.0000000 -1.3525543 6 F -1.2834368 -0.0012004 0.0000000 0.0127860 -1.3288278 0.0000000 0.0000000 0.0000000 -1.3525543 7 F -1.4219877 0.0590291 0.0000000 0.0592847 -1.3718345 0.0000000 0.0000000 0.0000000 -1.2355932 8 F -1.4356042 -0.0514233 0.0000000 -0.0511676 -1.3582180 0.0000000 0.0000000 0.0000000 -1.2355932 9 F -1.3331414 -0.0079893 0.0000000 -0.0077337 -1.4606808 0.0000000 0.0000000 0.0000000 -1.2355932 10 F -1.5214644 -0.0164168 0.0000000 -0.0107089 -1.3206318 0.0000000 0.0000000 0.0000000 -1.2434297 11 F -1.3825857 0.0908905 0.0000000 0.0965984 -1.4595105 0.0000000 0.0000000 0.0000000 -1.2434297 12 F -1.3590942 -0.0830356 0.0000000 -0.0773277 -1.4830020 0.0000000 0.0000000 0.0000000 -1.2434297 13 Cl -1.1225016 -0.0143780 0.0000000 0.0143780 -1.1225016 0.0000000 0.0000000 0.0000000 -1.3324461 14 Cl -1.1265797 0.0103701 0.0000000 -0.0103701 -1.1265797 0.0000000 0.0000000 0.0000000 -1.3551184 15 Ba 2.7274271 0.0807539 0.0000000 0.0909948 2.6225416 0.0000000 0.0000000 0.0000000 2.5527165 16 Ba 2.5131863 -0.0259874 0.0000000 -0.0114430 2.7009665 0.0000000 0.0000000 0.0000000 2.7183980 17 Ba 2.6702293 -0.0792258 0.0000000 -0.0646814 2.5439235 0.0000000 0.0000000 0.0000000 2.7183980 18 Ba 2.6378136 0.0833966 0.0000000 0.0979410 2.5763392 0.0000000 0.0000000 0.0000000 2.7183980 19 Ba 2.7231324 -0.0934743 0.0000000 -0.0832335 2.6268363 0.0000000 0.0000000 0.0000000 2.5527165 20 Ba 2.5743936 -0.0026409 0.0000000 0.0076000 2.7755751 0.0000000 0.0000000 0.0000000 2.5527165 21 Ba 2.7856689 0.0287099 0.0000000 -0.0287099 2.7856689 0.0000000 0.0000000 0.0000000 2.4144293 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 12 ] 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: 0.56, Number of G-points: 299, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 35 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 1.236 ( 0.000 0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 2.163 ( -0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 3.285 ( 0.000 0.000 0.000) 0.000 3.285 ( 0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 3.699 ( 0.000 0.000 0.000) 0.000 3.699 ( 0.000 0.000 0.000) 0.000 3.785 ( 0.000 0.000 0.000) 0.000 3.785 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 -0.000 0.000) 0.000 3.962 ( 0.000 0.000 0.000) 0.000 3.993 ( 0.000 0.000 0.000) 0.000 3.998 ( 0.000 0.000 0.000) 0.000 3.998 ( 0.000 0.000 0.000) 0.000 4.169 ( 0.000 0.000 0.000) 0.000 4.245 ( 0.000 0.000 0.000) 0.000 4.245 ( 0.000 0.000 0.000) 0.000 4.513 ( -0.000 0.000 0.000) 0.000 4.513 ( -0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 5.755 ( 0.000 -0.000 0.000) 0.000 5.863 ( 0.000 -0.000 0.000) 0.000 5.863 ( 0.000 -0.000 0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 5.901 ( -0.000 -0.000 0.000) 0.000 6.038 ( 0.000 0.000 0.000) 0.000 6.163 ( 0.000 0.000 0.000) 0.000 6.506 ( 0.000 0.000 0.000) 0.000 6.506 ( 0.000 -0.000 0.000) 0.000 6.670 ( 0.000 0.000 0.000) 0.000 6.670 ( 0.000 0.000 0.000) 0.000 6.860 ( 0.000 0.000 0.000) 0.000 7.001 ( 0.000 0.000 0.000) 0.000 7.001 ( 0.000 0.000 0.000) 0.000 7.049 ( 0.000 0.000 0.000) 0.000 7.099 ( 0.000 0.000 0.000) 0.000 7.464 ( 0.000 0.000 0.000) 0.000 7.627 ( -0.000 0.000 0.000) 0.000 7.676 ( 0.000 0.000 0.000) 0.000 7.676 ( 0.000 0.000 0.000) 0.000 7.717 ( 0.000 0.000 0.000) 0.000 7.717 ( 0.000 0.000 0.000) 0.000 7.904 ( 0.000 0.000 0.000) 0.000 7.904 ( 0.000 0.000 0.000) 0.000 8.949 ( 0.000 0.000 0.000) 0.000 8.949 ( 0.000 0.000 0.000) 0.000 9.336 ( 0.000 0.000 0.000) 0.000 9.569 ( 0.000 0.000 0.000) 0.000 9.569 ( 0.000 0.000 0.000) 0.000 10.185 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 15.660 10.385 0.000) 18.790 0.455 ( 17.536 10.125 0.000) 20.249 0.913 ( 35.646 20.037 0.000) 40.891 1.223 ( -1.106 -0.637 0.000) 1.277 1.648 ( -6.694 -3.901 0.000) 7.748 1.702 ( -15.761 -8.796 0.000) 18.049 1.709 ( -1.700 -0.942 0.000) 1.944 1.900 ( -15.684 -10.532 0.000) 18.892 2.157 ( -6.732 1.930 0.000) 7.003 2.158 ( -0.357 -0.242 0.000) 0.431 2.197 ( 2.427 1.433 0.000) 2.819 2.355 ( 0.265 0.152 0.000) 0.306 2.367 ( -3.885 -11.539 0.000) 12.176 2.746 ( 3.453 14.991 0.000) 15.384 2.874 ( 15.567 0.111 0.000) 15.567 3.221 ( -10.172 -3.766 0.000) 10.847 3.353 ( -1.253 0.739 0.000) 1.455 3.528 ( -4.832 -10.820 0.000) 11.850 3.599 ( 0.790 0.456 0.000) 0.913 3.677 ( -5.407 2.602 0.000) 6.000 3.702 ( -1.301 -6.217 0.000) 6.351 3.767 ( -4.060 3.461 0.000) 5.335 3.957 ( 0.678 -0.468 0.000) 0.824 3.993 ( -0.030 -0.017 0.000) 0.035 4.020 ( 1.267 1.230 0.000) 1.766 4.081 ( 3.778 1.791 0.000) 4.181 4.151 ( -1.061 -0.613 0.000) 1.225 4.245 ( 0.056 0.031 0.000) 0.064 4.261 ( 0.937 0.542 0.000) 1.082 4.337 ( 4.247 2.083 0.000) 4.730 4.566 ( 3.683 2.129 0.000) 4.255 4.644 ( 2.680 1.581 0.000) 3.111 4.951 ( 0.974 0.571 0.000) 1.129 5.790 ( 2.477 1.339 0.000) 2.816 5.855 ( -0.580 -0.335 0.000) 0.670 5.879 ( 1.146 0.661 0.000) 1.323 5.908 ( 0.627 0.457 0.000) 0.776 6.032 ( -0.500 -0.289 0.000) 0.578 6.116 ( -2.449 -1.408 0.000) 2.825 6.271 ( 2.658 1.538 0.000) 3.071 6.483 ( -1.660 -1.017 0.000) 1.947 6.600 ( -2.512 -1.388 0.000) 2.870 6.654 ( -0.608 -0.304 0.000) 0.680 6.866 ( 0.316 0.100 0.000) 0.331 6.976 ( -1.391 -0.803 0.000) 1.606 7.009 ( 0.571 0.329 0.000) 0.659 7.066 ( 0.748 0.432 0.000) 0.863 7.108 ( 0.689 0.253 0.000) 0.734 7.398 ( -3.775 -1.876 0.000) 4.216 7.517 ( 3.743 2.638 0.000) 4.579 7.622 ( -0.298 -0.172 0.000) 0.345 7.698 ( 1.606 -1.549 0.000) 2.231 7.714 ( -0.254 -0.146 0.000) 0.293 7.725 ( 0.505 0.291 0.000) 0.583 7.772 ( -0.423 1.860 0.000) 1.908 7.931 ( 2.228 1.046 0.000) 2.461 8.885 ( -4.328 -1.542 0.000) 4.595 8.947 ( 0.637 -1.169 0.000) 1.331 9.096 ( 0.753 0.906 0.000) 1.178 9.341 ( -0.466 -0.241 0.000) 0.524 9.627 ( 4.707 2.810 0.000) 5.482 10.155 ( -2.570 -1.510 0.000) 2.981 10.608 ( -0.550 -0.330 0.000) 0.642 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 13.518 9.633 0.000) 16.599 0.856 ( 13.119 7.574 0.000) 15.149 1.169 ( -3.827 -2.194 0.000) 4.411 1.334 ( -12.411 -9.949 0.000) 15.907 1.453 ( -6.492 -3.796 0.000) 7.520 1.568 ( -5.663 1.080 0.000) 5.765 1.675 ( -0.821 -0.427 0.000) 0.926 1.745 ( 23.023 12.557 0.000) 26.225 2.063 ( -1.773 -3.358 0.000) 3.797 2.149 ( -0.183 -0.150 0.000) 0.237 2.161 ( 0.152 -3.543 0.000) 3.546 2.262 ( 2.036 1.213 0.000) 2.370 2.349 ( -0.613 -0.362 0.000) 0.712 2.662 ( -26.600 -10.126 0.000) 28.462 2.944 ( 0.516 7.199 0.000) 7.217 3.078 ( 4.037 -3.825 0.000) 5.562 3.413 ( 2.691 1.565 0.000) 3.113 3.488 ( 8.208 -7.965 0.000) 11.438 3.606 ( -6.228 4.949 0.000) 7.955 3.617 ( 0.500 0.288 0.000) 0.577 3.628 ( -1.923 -1.655 0.000) 2.537 3.740 ( -2.106 2.552 0.000) 3.309 3.962 ( 0.869 -1.038 0.000) 1.353 3.991 ( -0.051 -0.029 0.000) 0.059 4.030 ( -1.175 0.856 0.000) 1.454 4.125 ( 0.822 -0.278 0.000) 0.867 4.129 ( -0.501 -0.289 0.000) 0.579 4.247 ( 0.033 0.018 0.000) 0.038 4.279 ( 0.437 0.253 0.000) 0.505 4.436 ( 2.949 1.979 0.000) 3.551 4.628 ( 1.222 -0.871 0.000) 1.500 4.702 ( 1.181 1.660 0.000) 2.037 4.976 ( 0.711 0.435 0.000) 0.833 5.841 ( -0.342 -0.197 0.000) 0.394 5.844 ( 1.276 0.503 0.000) 1.372 5.910 ( 0.984 0.567 0.000) 1.136 5.941 ( 1.634 1.228 0.000) 2.044 6.015 ( -0.604 -0.348 0.000) 0.697 6.058 ( -1.876 -1.111 0.000) 2.181 6.326 ( 1.375 0.815 0.000) 1.598 6.440 ( -1.199 -0.830 0.000) 1.458 6.541 ( -1.596 -0.797 0.000) 1.784 6.649 ( 0.018 0.068 0.000) 0.070 6.870 ( 0.120 -0.071 0.000) 0.139 6.948 ( -0.615 -0.355 0.000) 0.710 7.024 ( 0.441 0.254 0.000) 0.509 7.076 ( 0.119 0.069 0.000) 0.137 7.127 ( 0.811 0.180 0.000) 0.831 7.326 ( -2.013 -0.492 0.000) 2.073 7.616 ( -0.108 -0.063 0.000) 0.125 7.618 ( 2.499 2.385 0.000) 3.454 7.687 ( 0.655 -3.032 0.000) 3.102 7.708 ( -0.172 -0.099 0.000) 0.199 7.736 ( 0.261 0.151 0.000) 0.302 7.779 ( -0.888 1.953 0.000) 2.145 7.973 ( 0.872 0.188 0.000) 0.893 8.803 ( -2.070 -0.880 0.000) 2.249 8.952 ( 0.619 -0.486 0.000) 0.787 9.118 ( 0.414 0.530 0.000) 0.673 9.316 ( -0.987 -0.439 0.000) 1.081 9.777 ( 5.675 3.459 0.000) 6.646 10.056 ( -4.376 -2.627 0.000) 5.104 10.598 ( -0.157 -0.112 0.000) 0.193 ======================= Grid point 6 (4/35) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 9.581 13.490 0.000) 16.547 0.760 ( 8.762 15.177 0.000) 17.524 1.200 ( -0.722 -1.274 0.000) 1.465 1.365 ( -6.279 -9.010 0.000) 10.982 1.523 ( -4.611 -7.839 0.000) 9.095 1.581 ( 9.100 16.215 0.000) 18.595 1.644 ( -0.975 -4.778 0.000) 4.876 1.645 ( -1.891 -3.423 0.000) 3.911 2.029 ( -0.250 0.336 0.000) 0.419 2.176 ( 0.675 1.323 0.000) 1.485 2.231 ( 1.116 1.794 0.000) 2.113 2.353 ( -0.312 -0.529 0.000) 0.614 2.404 ( -12.043 2.260 0.000) 12.253 2.610 ( 8.319 -11.629 0.000) 14.298 3.041 ( 1.715 -19.426 0.000) 19.501 3.112 ( -8.670 -0.809 0.000) 8.707 3.224 ( -8.698 2.153 0.000) 8.960 3.450 ( -0.199 3.599 0.000) 3.605 3.582 ( 2.935 0.097 0.000) 2.937 3.614 ( 0.432 0.748 0.000) 0.864 3.687 ( -0.815 -0.622 0.000) 1.025 3.844 ( 4.364 0.428 0.000) 4.385 3.968 ( -1.561 1.574 0.000) 2.216 3.992 ( -0.035 -0.062 0.000) 0.072 4.031 ( 2.385 -0.228 0.000) 2.396 4.115 ( -0.885 0.517 0.000) 1.025 4.132 ( -0.498 -0.863 0.000) 0.996 4.250 ( 0.162 0.283 0.000) 0.326 4.274 ( 0.304 0.524 0.000) 0.605 4.426 ( 2.836 4.603 0.000) 5.406 4.586 ( -0.405 1.574 0.000) 1.625 4.698 ( 1.173 0.912 0.000) 1.486 4.971 ( 0.644 1.069 0.000) 1.248 5.841 ( -0.412 -0.715 0.000) 0.825 5.851 ( 1.633 3.502 0.000) 3.864 5.908 ( 1.018 1.764 0.000) 2.037 5.919 ( 0.907 0.823 0.000) 1.224 6.018 ( -0.573 -0.992 0.000) 1.146 6.070 ( -1.494 -2.558 0.000) 2.962 6.316 ( 1.197 2.041 0.000) 2.366 6.449 ( -1.145 -1.715 0.000) 2.062 6.546 ( -1.454 -2.768 0.000) 3.127 6.658 ( 0.334 0.439 0.000) 0.552 6.872 ( 0.084 0.446 0.000) 0.454 6.952 ( -0.615 -1.066 0.000) 1.231 7.025 ( 0.546 0.947 0.000) 1.093 7.073 ( 0.022 0.037 0.000) 0.043 7.118 ( 0.027 0.603 0.000) 0.603 7.346 ( -0.519 -2.369 0.000) 2.425 7.575 ( 0.669 0.583 0.000) 0.887 7.617 ( -0.102 -0.176 0.000) 0.203 7.673 ( -0.595 2.633 0.000) 2.699 7.709 ( -0.150 -0.260 0.000) 0.300 7.734 ( 0.235 0.407 0.000) 0.470 7.823 ( 1.766 -0.162 0.000) 1.773 7.957 ( 0.337 1.499 0.000) 1.536 8.772 ( -2.571 -4.808 0.000) 5.452 8.995 ( 0.175 1.981 0.000) 1.988 9.122 ( 1.472 1.733 0.000) 2.274 9.314 ( -1.070 -2.127 0.000) 2.381 9.737 ( 4.152 6.854 0.000) 8.014 10.095 ( -2.542 -4.251 0.000) 4.954 10.590 ( -0.547 -0.902 0.000) 1.055 ======================= Grid point 7 (5/35) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( -4.372 1.267 0.000) 4.552 0.986 ( -1.163 2.022 0.000) 2.333 1.140 ( 6.732 -2.544 0.000) 7.197 1.178 ( -2.459 4.212 0.000) 4.877 1.382 ( 1.832 -3.089 0.000) 3.592 1.397 ( 3.053 -10.643 0.000) 11.072 1.607 ( 2.100 -3.694 0.000) 4.249 2.016 ( -5.412 6.783 0.000) 8.678 2.190 ( -1.562 2.771 0.000) 3.181 2.195 ( -4.346 11.267 0.000) 12.076 2.263 ( 0.568 -1.052 0.000) 1.196 2.339 ( 0.220 -0.368 0.000) 0.429 2.340 ( 8.130 13.961 0.000) 16.155 2.501 ( -19.442 -1.532 0.000) 19.502 2.651 ( 8.292 -12.281 0.000) 14.818 3.055 ( 17.463 -24.571 0.000) 30.145 3.246 ( -1.105 3.211 0.000) 3.396 3.487 ( -0.034 1.160 0.000) 1.161 3.623 ( -0.101 0.175 0.000) 0.202 3.647 ( -4.433 6.118 0.000) 7.555 3.686 ( -0.567 2.241 0.000) 2.311 3.867 ( -2.392 0.841 0.000) 2.536 3.967 ( -0.394 2.613 0.000) 2.643 3.991 ( 0.009 -0.015 0.000) 0.018 4.035 ( -0.898 -0.554 0.000) 1.056 4.101 ( 1.545 -1.510 0.000) 2.161 4.122 ( 0.161 -0.279 0.000) 0.323 4.253 ( -0.238 0.414 0.000) 0.478 4.280 ( 0.088 -0.154 0.000) 0.177 4.497 ( -2.814 3.386 0.000) 4.403 4.604 ( 2.628 -1.295 0.000) 2.930 4.695 ( 0.149 -1.733 0.000) 1.739 4.985 ( -0.183 0.295 0.000) 0.347 5.832 ( 0.229 -0.398 0.000) 0.459 5.885 ( -1.074 2.288 0.000) 2.528 5.935 ( -0.741 1.285 0.000) 1.484 5.958 ( -0.719 0.603 0.000) 0.938 6.000 ( 0.506 -0.877 0.000) 1.012 6.022 ( 1.222 -1.928 0.000) 2.283 6.343 ( -0.319 0.515 0.000) 0.605 6.425 ( 0.345 -0.419 0.000) 0.543 6.511 ( 0.619 -1.214 0.000) 1.363 6.665 ( -0.503 0.808 0.000) 0.952 6.877 ( -0.189 0.475 0.000) 0.511 6.939 ( 0.198 -0.344 0.000) 0.397 7.039 ( -0.499 0.865 0.000) 0.999 7.070 ( 0.315 -0.546 0.000) 0.630 7.124 ( 0.438 -0.469 0.000) 0.642 7.325 ( -0.740 0.508 0.000) 0.898 7.565 ( 1.944 -3.054 0.000) 3.620 7.615 ( 0.011 -0.019 0.000) 0.022 7.705 ( 0.040 -0.070 0.000) 0.081 7.729 ( -0.591 2.851 0.000) 2.912 7.739 ( -0.051 0.089 0.000) 0.103 7.810 ( -1.591 0.593 0.000) 1.698 7.971 ( 0.453 -0.348 0.000) 0.571 8.718 ( 1.861 -3.294 0.000) 3.784 9.010 ( -0.906 2.077 0.000) 2.266 9.153 ( -1.592 2.640 0.000) 3.083 9.282 ( 1.156 -2.224 0.000) 2.507 9.861 ( -2.208 3.528 0.000) 4.162 10.003 ( 1.372 -2.158 0.000) 2.557 10.580 ( 0.586 -0.994 0.000) 1.154 ======================= Grid point 31 (6/35) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( 0.000 0.000 20.776) 20.776 0.416 ( 0.000 0.000 20.776) 20.776 0.805 ( 0.000 0.000 39.077) 39.077 1.409 ( 0.000 0.000 13.015) 13.015 1.814 ( 0.000 0.000 6.988) 6.988 1.814 ( 0.000 0.000 6.988) 6.988 1.997 ( 0.000 -0.000 0.690) 0.690 2.153 ( 0.000 0.000 -0.007) 0.007 2.153 ( 0.000 -0.000 -0.007) 0.007 2.306 ( -0.000 0.000 7.478) 7.478 2.306 ( 0.000 0.000 7.478) 7.478 2.391 ( 0.000 -0.000 0.270) 0.270 2.604 ( 0.000 -0.000 13.090) 13.090 2.616 ( -0.000 0.000 1.317) 1.317 2.616 ( 0.000 0.000 1.317) 1.317 3.328 ( 0.000 -0.000 4.050) 4.050 3.328 ( 0.000 0.000 4.050) 4.050 3.604 ( 0.000 0.000 1.584) 1.584 3.700 ( 0.000 0.000 0.047) 0.047 3.700 ( 0.000 0.000 0.047) 0.047 3.746 ( 0.000 0.000 -3.521) 3.521 3.746 ( 0.000 -0.000 -3.521) 3.521 3.763 ( 0.000 0.000 -2.576) 2.576 3.940 ( 0.000 0.000 -4.275) 4.275 3.940 ( 0.000 0.000 -4.275) 4.275 3.944 ( -0.000 0.000 -1.733) 1.733 4.071 ( 0.000 0.000 0.630) 0.630 4.282 ( 0.000 0.000 1.994) 1.994 4.282 ( 0.000 0.000 1.994) 1.994 4.514 ( -0.000 0.000 0.527) 0.527 4.514 ( 0.000 0.000 0.527) 0.527 4.933 ( 0.000 0.000 -0.578) 0.578 5.197 ( -0.000 0.000 -2.736) 2.736 5.770 ( 0.000 0.000 -5.145) 5.145 5.770 ( -0.000 0.000 -5.145) 5.145 5.770 ( 0.000 0.000 1.504) 1.504 5.980 ( -0.000 0.000 3.737) 3.737 5.980 ( -0.000 0.000 3.737) 3.737 6.135 ( 0.000 0.000 -3.393) 3.393 6.394 ( -0.000 0.000 -3.672) 3.672 6.525 ( 0.000 0.000 0.263) 0.263 6.525 ( 0.000 0.000 0.263) 0.263 6.574 ( 0.000 0.000 -6.118) 6.118 6.574 ( 0.000 0.000 -6.118) 6.118 6.899 ( 0.000 0.000 2.711) 2.711 7.040 ( 0.000 0.000 1.973) 1.973 7.040 ( 0.000 0.000 1.973) 1.973 7.062 ( 0.000 -0.000 -3.074) 3.074 7.440 ( 0.000 0.000 -2.125) 2.125 7.449 ( -0.000 -0.000 -12.413) 12.413 7.449 ( 0.000 0.000 -12.413) 12.413 7.656 ( 0.000 -0.000 2.718) 2.718 7.802 ( 0.000 0.000 0.348) 0.348 7.802 ( 0.000 0.000 0.348) 0.348 8.012 ( 0.000 0.000 8.972) 8.972 8.012 ( 0.000 0.000 8.972) 8.972 8.976 ( 0.000 0.000 2.434) 2.434 8.976 ( 0.000 0.000 2.434) 2.434 9.292 ( 0.000 0.000 -4.286) 4.286 9.532 ( -0.000 0.000 -3.524) 3.524 9.532 ( 0.000 0.000 -3.524) 3.524 9.644 ( -0.000 0.000 -3.560) 3.560 10.094 ( -0.000 0.000 -8.557) 8.557 ======================= Grid point 32 (7/35) ======================= q-point: ( 0.20 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 11.974 6.381 12.508) 18.454 0.591 ( 11.828 7.522 13.509) 19.467 1.205 ( 22.408 12.949 23.163) 34.732 1.382 ( 0.024 0.056 14.430) 14.430 1.703 ( -11.173 -6.694 3.620) 13.518 1.740 ( -9.684 -5.906 5.474) 12.595 1.795 ( -2.719 -0.885 6.787) 7.365 1.921 ( -13.354 -8.552 3.004) 16.140 2.145 ( -4.193 0.693 0.341) 4.263 2.257 ( -1.856 1.583 7.135) 7.541 2.295 ( 2.813 -1.540 7.700) 8.341 2.381 ( -3.042 -7.162 2.532) 8.183 2.535 ( -2.356 -2.426 14.816) 15.197 2.743 ( 2.747 14.203 0.247) 14.468 2.866 ( 15.277 0.297 -0.310) 15.283 3.256 ( -10.739 -3.457 3.293) 11.752 3.334 ( 1.408 -0.402 0.436) 1.528 3.518 ( -4.647 -6.824 0.116) 8.257 3.615 ( 0.495 -3.267 1.388) 3.584 3.666 ( -6.581 5.136 -1.309) 8.450 3.715 ( 0.689 -4.596 0.149) 4.649 3.729 ( -3.081 2.107 -1.279) 3.946 3.805 ( 3.626 0.664 -4.796) 6.049 3.938 ( 1.326 1.160 -3.914) 4.292 3.961 ( 2.102 1.221 -5.090) 5.641 4.064 ( 2.383 0.729 -4.445) 5.096 4.079 ( 1.487 1.502 -0.674) 2.219 4.278 ( -0.456 -0.285 2.251) 2.315 4.332 ( 2.894 1.498 3.456) 4.750 4.548 ( 2.688 0.523 -0.242) 2.749 4.576 ( 2.862 2.644 1.191) 4.074 4.771 ( -13.556 -7.850 11.354) 19.347 4.962 ( 0.127 0.069 1.808) 1.813 5.756 ( -0.431 -0.154 -4.708) 4.730 5.780 ( 0.364 -0.054 -5.681) 5.693 5.823 ( 2.339 1.491 -0.750) 2.874 5.968 ( -0.469 -0.078 -0.072) 0.481 5.996 ( 1.419 0.664 3.606) 3.932 6.190 ( 0.640 0.393 0.335) 0.822 6.303 ( -0.381 -0.260 2.536) 2.577 6.503 ( -2.134 -1.276 1.458) 2.883 6.539 ( -2.299 -1.145 -6.207) 6.718 6.558 ( -0.305 -0.239 -5.988) 6.001 6.713 ( 4.314 2.355 -13.429) 14.300 6.889 ( -0.681 -0.319 0.110) 0.760 7.008 ( 0.166 0.183 0.125) 0.277 7.049 ( 0.722 0.319 1.808) 1.973 7.157 ( 2.988 1.650 -1.502) 3.729 7.358 ( -3.839 -1.926 -4.191) 6.001 7.428 ( -0.425 -0.406 -9.117) 9.136 7.492 ( 1.645 0.950 -10.582) 10.751 7.650 ( -0.420 -0.252 1.635) 1.707 7.786 ( -1.538 0.447 4.264) 4.555 7.800 ( 0.280 -1.641 2.036) 2.630 7.957 ( -0.867 0.331 12.017) 12.053 8.033 ( 2.009 0.766 7.720) 8.014 8.914 ( -3.938 -1.942 2.330) 4.971 8.986 ( 0.921 -0.057 2.865) 3.010 9.174 ( -4.954 -2.661 5.532) 7.888 9.303 ( -0.107 -0.058 -3.543) 3.545 9.585 ( 4.311 2.582 -3.959) 6.398 10.045 ( -1.490 -0.931 -10.411) 10.558 10.273 ( 12.510 7.239 -21.692) 26.066 ======================= Grid point 33 (8/35) ======================= q-point: ( 0.40 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 12.385 7.642 7.276) 16.270 0.940 ( 13.813 8.214 7.355) 17.674 1.268 ( -6.807 -3.877 9.206) 12.088 1.371 ( -11.406 -8.080 3.789) 14.482 1.526 ( -5.543 -2.797 7.296) 9.580 1.616 ( -5.992 -0.981 4.318) 7.451 1.772 ( -0.326 -0.068 8.804) 8.810 1.854 ( 14.565 8.670 9.417) 19.390 2.066 ( -1.341 -3.380 0.627) 3.690 2.191 ( 1.258 -0.987 4.749) 5.011 2.266 ( 2.422 -0.049 9.086) 9.403 2.404 ( 3.259 1.769 12.544) 13.081 2.470 ( -2.770 -1.659 11.273) 11.726 2.743 ( -21.277 -5.721 7.561) 23.294 2.943 ( -0.119 4.549 0.465) 4.574 3.066 ( 3.768 -3.787 -0.798) 5.401 3.415 ( 6.077 -0.354 -0.820) 6.142 3.473 ( 3.278 -4.300 0.364) 5.420 3.585 ( -6.434 3.628 -2.290) 7.733 3.609 ( -0.499 0.910 1.177) 1.569 3.670 ( -0.703 -1.646 2.459) 3.041 3.716 ( -1.122 1.646 -1.710) 2.625 3.863 ( 2.116 -0.068 -5.281) 5.690 3.940 ( -0.435 -0.378 -4.127) 4.167 3.998 ( -0.100 0.325 -4.043) 4.057 4.095 ( 0.810 0.476 -0.354) 1.004 4.133 ( 1.519 1.540 -3.174) 3.841 4.256 ( -0.739 -0.961 2.382) 2.672 4.381 ( 0.660 0.872 5.495) 5.602 4.538 ( -1.878 -1.900 6.067) 6.629 4.595 ( 0.701 -0.037 -2.141) 2.253 4.689 ( 1.452 1.410 -0.245) 2.039 4.979 ( 0.568 0.334 0.390) 0.765 5.744 ( -0.406 -0.136 -6.612) 6.625 5.786 ( 0.302 -0.115 -5.301) 5.311 5.880 ( 1.583 1.024 -0.806) 2.051 5.958 ( -0.469 -0.036 0.534) 0.712 6.041 ( 1.758 0.870 3.278) 3.820 6.168 ( -1.247 -0.660 4.445) 4.663 6.331 ( 1.191 0.589 0.776) 1.538 6.446 ( -1.507 -0.966 -0.650) 1.904 6.487 ( -1.494 -0.630 -5.327) 5.569 6.558 ( 0.055 0.047 -5.753) 5.754 6.752 ( 0.304 -0.184 -8.349) 8.356 6.883 ( -0.035 0.267 -6.995) 7.000 7.023 ( 0.453 0.379 1.857) 1.949 7.068 ( 0.663 0.231 2.380) 2.481 7.187 ( 0.359 -0.323 -1.112) 1.212 7.289 ( -1.838 -0.160 -3.153) 3.653 7.429 ( 0.206 -0.097 -9.445) 9.448 7.533 ( 1.243 0.582 -12.180) 12.257 7.634 ( -0.598 -0.364 0.202) 0.728 7.765 ( -0.611 -0.198 6.948) 6.977 7.803 ( 0.900 -0.188 0.949) 1.322 7.951 ( -0.742 0.456 12.300) 12.331 8.082 ( 1.426 0.500 7.078) 7.237 8.835 ( -1.936 -0.957 2.600) 3.379 9.002 ( 0.776 -0.277 4.244) 4.324 9.127 ( -0.559 0.075 1.038) 1.181 9.285 ( -0.798 -0.372 -2.830) 2.963 9.724 ( 5.295 3.272 -5.139) 8.072 9.960 ( -4.015 -2.491 -8.723) 9.920 10.427 ( 2.068 1.196 -15.522) 15.705 ======================= Grid point 37 (9/35) ======================= q-point: ( 0.20 0.20 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 7.238 12.137 8.758) 16.625 0.855 ( 8.978 14.839 8.433) 19.285 1.315 ( -1.156 -2.171 10.825) 11.101 1.423 ( -8.043 -12.320 4.974) 15.531 1.578 ( -2.475 -7.156 5.495) 9.356 1.667 ( -7.219 -10.481 6.121) 14.122 1.715 ( 2.776 2.960 7.556) 8.577 1.774 ( 7.499 11.913 12.282) 18.682 2.042 ( 0.177 1.482 1.901) 2.417 2.285 ( 0.603 2.456 8.864) 9.218 2.345 ( 0.212 2.781 9.373) 9.779 2.402 ( -6.641 0.290 1.855) 6.902 2.485 ( -2.922 -1.540 10.650) 11.150 2.634 ( 7.267 -10.028 3.715) 12.929 3.066 ( -0.774 -11.441 1.879) 11.620 3.139 ( -1.249 -1.821 2.637) 3.439 3.239 ( -12.511 0.299 2.182) 12.703 3.443 ( 1.501 2.841 -0.121) 3.216 3.547 ( 2.243 -0.400 -1.455) 2.703 3.659 ( 0.497 -0.721 2.514) 2.662 3.686 ( -0.914 -0.419 0.234) 1.032 3.794 ( 4.242 -0.165 -3.823) 5.713 3.851 ( -1.044 3.720 -5.561) 6.771 3.937 ( -0.422 -0.626 -3.936) 4.008 4.001 ( 1.197 1.169 -4.535) 4.834 4.091 ( 0.533 1.332 0.368) 1.481 4.124 ( 2.044 1.787 -4.223) 5.020 4.260 ( -1.251 -1.224 1.452) 2.273 4.375 ( 0.948 1.005 5.350) 5.526 4.537 ( -1.724 -0.712 3.751) 4.189 4.607 ( -0.298 -0.451 4.915) 4.945 4.668 ( 0.845 0.369 -1.877) 2.091 4.975 ( 0.492 0.842 0.529) 1.110 5.746 ( -0.244 -0.637 -5.772) 5.813 5.788 ( -0.084 0.530 -6.733) 6.754 5.863 ( 1.315 1.956 -0.239) 2.369 5.978 ( 0.679 0.456 -0.403) 0.912 6.020 ( 0.833 1.999 4.582) 5.068 6.173 ( -0.998 -1.846 3.532) 4.109 6.325 ( 0.974 1.891 1.107) 2.397 6.454 ( -1.464 -2.381 -0.622) 2.863 6.492 ( -1.287 -2.647 -4.958) 5.766 6.565 ( 0.361 0.569 -6.121) 6.158 6.757 ( 0.391 1.495 -9.405) 9.531 6.873 ( -0.306 -1.180 -5.806) 5.932 7.019 ( 0.579 0.764 2.108) 2.316 7.067 ( 0.432 1.054 1.877) 2.195 7.178 ( -0.462 -0.027 -1.371) 1.447 7.314 ( 0.148 -1.440 -3.299) 3.602 7.426 ( -0.542 -0.336 -8.868) 8.891 7.521 ( 1.039 2.031 -11.462) 11.687 7.644 ( -0.301 -0.468 0.141) 0.574 7.730 ( -1.324 -2.229 4.541) 5.228 7.824 ( 0.003 1.103 3.924) 4.076 7.968 ( 1.160 -0.132 11.123) 11.184 8.066 ( 0.646 2.103 7.113) 7.445 8.813 ( -2.558 -4.623 3.492) 6.334 9.038 ( 0.775 2.917 3.218) 4.412 9.136 ( 0.227 -0.642 1.652) 1.786 9.283 ( -0.883 -1.705 -2.888) 3.469 9.685 ( 3.768 6.152 -4.989) 8.771 9.996 ( -2.343 -3.774 -9.043) 10.075 10.400 ( 1.860 3.212 -16.559) 16.970 ======================= Grid point 38 (10/35) ======================= q-point: ( 0.40 0.20 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -2.934 2.095 5.945) 6.953 1.100 ( -1.446 2.217 9.516) 9.878 1.191 ( 4.476 -0.945 5.518) 7.168 1.262 ( -2.948 2.789 7.366) 8.410 1.434 ( 2.202 -6.299 6.004) 8.976 1.483 ( 3.558 -6.506 7.770) 10.740 1.697 ( 2.147 -3.931 7.605) 8.825 2.023 ( -4.197 5.250 0.728) 6.761 2.187 ( -2.855 10.541 0.102) 10.921 2.288 ( -3.761 3.988 8.654) 10.244 2.367 ( 3.257 4.215 6.911) 8.726 2.392 ( 1.307 -0.731 10.365) 10.472 2.476 ( 3.005 -1.072 8.112) 8.717 2.627 ( -18.255 -2.416 11.650) 21.790 2.686 ( 9.999 -3.554 5.465) 11.937 3.093 ( 15.098 -20.934 3.632) 26.065 3.259 ( -0.936 3.438 1.490) 3.862 3.490 ( -0.617 1.521 0.610) 1.751 3.594 ( -3.815 5.585 -3.800) 7.757 3.657 ( -0.554 -0.103 1.376) 1.487 3.678 ( 0.831 -0.267 -0.491) 1.002 3.809 ( -3.379 2.771 -4.336) 6.156 3.887 ( 0.794 1.484 -5.283) 5.545 3.920 ( 0.180 -1.146 -3.957) 4.123 4.005 ( 0.023 -0.312 -3.092) 3.108 4.106 ( -0.216 0.445 0.783) 0.926 4.155 ( -1.261 0.798 -1.188) 1.907 4.236 ( 1.253 -1.000 -0.731) 1.762 4.372 ( 0.253 -1.083 5.731) 5.838 4.545 ( -1.455 2.434 3.017) 4.141 4.604 ( 0.950 0.625 0.702) 1.336 4.674 ( 0.580 -2.454 -1.055) 2.733 4.986 ( -0.147 0.246 0.201) 0.350 5.738 ( 0.137 -0.307 -6.199) 6.208 5.793 ( -0.149 0.511 -6.799) 6.820 5.889 ( 0.016 -0.128 -1.078) 1.085 5.983 ( -1.051 1.540 0.437) 1.915 6.062 ( -0.544 1.180 4.636) 4.815 6.137 ( 1.055 -1.930 4.586) 5.086 6.351 ( -0.447 0.906 1.403) 1.729 6.426 ( 0.381 -0.550 -1.293) 1.456 6.456 ( 0.709 -1.483 -5.294) 5.543 6.573 ( -0.480 0.779 -5.989) 6.058 6.772 ( -0.612 1.603 -5.962) 6.204 6.858 ( 0.892 -2.011 -10.146) 10.382 7.032 ( -0.270 0.361 3.354) 3.384 7.078 ( -0.123 0.344 1.919) 1.954 7.170 ( 0.711 -0.796 -1.486) 1.830 7.308 ( -1.413 1.506 -2.607) 3.325 7.416 ( 0.759 -0.955 -9.086) 9.167 7.550 ( -0.247 0.599 -12.679) 12.696 7.633 ( -0.102 0.210 -0.991) 1.018 7.707 ( 1.342 -2.260 5.566) 6.155 7.836 ( -0.350 0.941 3.133) 3.290 7.967 ( -0.838 0.669 12.007) 12.055 8.091 ( 0.045 0.249 7.176) 7.181 8.760 ( 1.692 -2.961 3.719) 5.046 9.065 ( -0.994 2.446 4.812) 5.489 9.141 ( -1.216 1.626 -1.081) 2.300 9.257 ( 0.965 -1.811 -2.267) 3.058 9.800 ( -2.037 3.116 -6.115) 7.159 9.911 ( 1.397 -2.046 -8.286) 8.649 10.431 ( 0.238 -0.413 -13.962) 13.970 ======================= Grid point 62 (11/35) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 0.000 0.000 20.618) 20.618 0.834 ( -0.000 0.000 20.618) 20.618 1.523 ( 0.000 0.000 29.100) 29.100 1.733 ( 0.000 -0.000 18.298) 18.298 1.969 ( 0.000 0.000 6.898) 6.898 1.969 ( -0.000 0.000 6.898) 6.898 2.054 ( 0.000 0.000 7.018) 7.018 2.180 ( 0.000 0.000 3.274) 3.274 2.180 ( 0.000 0.000 3.274) 3.274 2.414 ( 0.000 0.000 2.594) 2.594 2.462 ( -0.000 0.000 6.452) 6.452 2.462 ( 0.000 0.000 6.452) 6.452 2.671 ( 0.000 0.000 4.451) 4.451 2.671 ( 0.000 0.000 4.451) 4.451 2.924 ( 0.000 0.000 16.831) 16.831 3.428 ( 0.000 0.000 4.942) 4.942 3.428 ( 0.000 0.000 4.942) 4.942 3.643 ( 0.000 0.000 0.499) 0.499 3.659 ( 0.000 0.000 -2.833) 2.833 3.659 ( 0.000 0.000 -2.833) 2.833 3.694 ( 0.000 0.000 -2.353) 2.353 3.723 ( 0.000 0.000 1.305) 1.305 3.723 ( 0.000 0.000 1.305) 1.305 3.865 ( 0.000 0.000 -2.702) 2.702 3.865 ( 0.000 -0.000 -2.702) 2.702 3.901 ( 0.000 0.000 -2.132) 2.132 4.090 ( -0.000 0.000 1.277) 1.277 4.278 ( 0.000 0.000 -2.500) 2.500 4.278 ( -0.000 0.000 -2.500) 2.500 4.555 ( 0.000 0.000 3.658) 3.658 4.555 ( 0.000 0.000 3.658) 3.658 4.894 ( 0.000 0.000 -4.003) 4.003 5.144 ( 0.000 0.000 -1.664) 1.664 5.677 ( 0.000 -0.000 -4.089) 4.089 5.677 ( 0.000 0.000 -4.089) 4.089 5.813 ( 0.000 -0.000 2.624) 2.624 6.010 ( 0.000 0.000 -8.543) 8.543 6.020 ( -0.000 0.000 -0.381) 0.381 6.020 ( 0.000 0.000 -0.381) 0.381 6.349 ( 0.000 0.000 -0.551) 0.551 6.400 ( 0.000 0.000 -6.366) 6.366 6.400 ( 0.000 0.000 -6.366) 6.366 6.596 ( 0.000 0.000 2.904) 2.904 6.596 ( -0.000 0.000 2.904) 2.904 6.891 ( 0.000 0.000 -4.631) 4.631 7.020 ( 0.000 0.000 -4.882) 4.882 7.020 ( 0.000 0.000 -4.882) 4.882 7.037 ( 0.000 0.000 1.552) 1.552 7.239 ( 0.000 0.000 -7.339) 7.339 7.239 ( 0.000 0.000 -7.339) 7.339 7.387 ( 0.000 0.000 -2.955) 2.955 7.710 ( 0.000 0.000 2.269) 2.269 7.780 ( 0.000 0.000 -2.089) 2.089 7.780 ( 0.000 0.000 -2.089) 2.089 8.177 ( 0.000 0.000 6.669) 6.669 8.177 ( 0.000 0.000 6.669) 6.669 9.036 ( -0.000 0.000 3.245) 3.245 9.036 ( 0.000 0.000 3.245) 3.245 9.173 ( 0.000 -0.000 -7.207) 7.207 9.437 ( 0.000 0.000 -5.565) 5.565 9.437 ( 0.000 0.000 -5.565) 5.565 9.536 ( 0.000 0.000 -7.274) 7.274 9.870 ( 0.000 -0.000 -12.715) 12.715 ======================= Grid point 63 (12/35) ======================= q-point: ( 0.20 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 4.752 2.477 18.058) 18.836 0.919 ( 6.275 3.855 17.879) 19.336 1.600 ( -0.383 -0.039 13.322) 13.328 1.750 ( -0.913 -0.388 15.049) 15.082 1.825 ( -7.160 -4.512 10.789) 13.712 1.908 ( -3.018 -3.590 10.158) 11.188 1.942 ( -4.093 0.859 10.801) 11.582 2.041 ( -5.757 -4.931 8.190) 11.160 2.183 ( -3.667 -0.732 3.778) 5.316 2.367 ( -2.267 -3.112 4.799) 6.153 2.453 ( 0.853 -1.358 7.597) 7.765 2.506 ( 4.348 3.556 7.467) 9.344 2.754 ( 2.020 6.054 3.634) 7.344 2.829 ( 5.826 1.669 4.508) 7.553 2.933 ( 3.852 0.484 13.072) 13.636 3.339 ( -7.470 -2.541 4.774) 9.222 3.397 ( -1.176 -3.032 4.976) 5.945 3.540 ( -4.252 -2.351 1.199) 5.004 3.633 ( -2.755 1.211 -0.199) 3.016 3.658 ( 0.815 -2.915 2.054) 3.658 3.689 ( -1.082 0.524 -0.198) 1.218 3.739 ( 0.658 -0.281 -1.058) 1.278 3.774 ( 0.843 1.021 1.558) 2.044 3.840 ( 1.688 1.129 -3.934) 4.428 3.870 ( 0.258 0.364 -3.871) 3.896 3.962 ( 2.521 1.179 -4.300) 5.122 4.089 ( 0.313 0.422 0.440) 0.685 4.277 ( -0.042 -0.434 -2.633) 2.669 4.340 ( 3.662 2.274 -2.542) 5.004 4.566 ( 0.330 0.580 2.834) 2.911 4.599 ( 2.908 1.326 2.359) 3.972 4.836 ( -5.587 -3.213 -2.388) 6.873 5.036 ( -4.078 -2.358 3.889) 6.109 5.648 ( -1.572 -0.684 -4.857) 5.151 5.681 ( 0.527 0.027 -3.948) 3.984 5.839 ( 1.465 0.878 1.470) 2.253 5.944 ( -1.013 -0.507 -3.811) 3.976 6.034 ( 1.055 0.561 -0.839) 1.460 6.133 ( 3.728 2.153 -4.838) 6.476 6.308 ( -1.352 -0.884 -1.223) 2.026 6.384 ( -1.394 -0.687 -6.399) 6.585 6.463 ( 2.355 1.448 -4.908) 5.633 6.534 ( -2.929 -1.769 1.409) 3.700 6.590 ( -0.142 -0.135 1.368) 1.382 6.905 ( -3.901 -2.168 -0.576) 4.500 6.955 ( 2.149 1.280 -4.999) 5.590 7.024 ( 0.710 0.238 -5.142) 5.197 7.108 ( 1.878 1.088 -2.653) 3.428 7.227 ( -0.927 -0.405 -6.188) 6.270 7.264 ( 1.804 1.000 -6.788) 7.094 7.354 ( -2.087 -1.194 -3.813) 4.508 7.665 ( -2.127 -1.249 -0.401) 2.499 7.778 ( 0.032 -0.038 -1.824) 1.825 7.870 ( 3.990 2.318 2.388) 5.196 8.154 ( -0.683 -0.143 6.976) 7.011 8.181 ( 0.390 0.009 6.462) 6.473 8.963 ( -3.861 -2.192 2.014) 4.876 9.044 ( 0.801 0.326 2.685) 2.821 9.210 ( 0.598 0.458 -4.617) 4.678 9.251 ( -4.962 -2.898 1.081) 5.847 9.478 ( 3.274 1.981 -6.271) 7.346 9.785 ( 4.236 2.269 -14.097) 14.893 9.895 ( 5.361 3.197 -16.588) 17.724 ======================= Grid point 64 (13/35) ======================= q-point: ( 0.40 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 10.134 4.550 12.041) 16.383 1.131 ( 10.352 7.076 11.507) 17.019 1.475 ( -13.635 -7.926 8.601) 17.964 1.498 ( -6.814 -3.084 10.381) 12.795 1.703 ( -2.724 -3.969 8.027) 9.359 1.769 ( -4.200 1.037 12.225) 12.968 1.956 ( -1.964 -0.547 7.503) 7.775 2.046 ( 0.293 3.315 8.273) 8.917 2.102 ( 0.772 -7.404 3.987) 8.445 2.368 ( 4.125 4.319 12.142) 13.531 2.471 ( 2.626 0.713 9.949) 10.314 2.663 ( 5.707 4.148 11.058) 13.117 2.750 ( -2.463 -3.356 13.206) 13.846 2.906 ( -4.662 8.355 8.486) 12.789 2.968 ( -0.372 -6.085 1.622) 6.308 3.146 ( -3.338 -4.291 12.044) 13.214 3.390 ( 3.608 -2.394 -0.617) 4.373 3.491 ( -2.408 2.366 -1.234) 3.594 3.580 ( -1.924 -0.552 4.433) 4.864 3.661 ( 0.708 -0.120 2.407) 2.512 3.688 ( 0.111 0.726 -0.068) 0.737 3.713 ( -0.982 -1.437 1.709) 2.439 3.782 ( 0.201 0.085 -2.954) 2.962 3.860 ( -0.305 0.243 -3.421) 3.443 3.918 ( 1.034 0.900 -3.180) 3.463 4.015 ( 1.996 1.057 -5.268) 5.732 4.113 ( 0.868 1.211 -1.033) 1.813 4.263 ( -0.206 -1.376 -2.349) 2.730 4.410 ( 1.196 0.928 -2.439) 2.870 4.553 ( -2.149 0.227 1.077) 2.415 4.642 ( 1.027 -1.430 2.834) 3.336 4.723 ( -1.278 0.028 2.419) 2.736 4.999 ( -0.172 -0.102 1.745) 1.757 5.621 ( -0.689 -0.186 -5.155) 5.204 5.693 ( 0.500 -0.040 -3.705) 3.738 5.868 ( 0.614 0.416 -0.802) 1.093 5.941 ( 0.179 0.265 -3.210) 3.226 6.060 ( 0.751 0.343 -2.489) 2.623 6.190 ( 0.897 0.567 -1.287) 1.668 6.296 ( 0.663 -0.163 -4.737) 4.786 6.340 ( -1.979 -0.664 -5.983) 6.336 6.454 ( -1.169 -0.428 2.859) 3.118 6.530 ( 0.611 0.400 -0.517) 0.895 6.600 ( 0.970 0.117 -3.598) 3.728 6.815 ( -2.473 -1.112 -2.288) 3.548 6.986 ( 0.308 0.042 -4.849) 4.859 7.066 ( 1.951 1.122 -4.731) 5.239 7.130 ( 0.238 -0.566 -1.411) 1.539 7.213 ( -0.383 0.862 -4.478) 4.576 7.289 ( -0.601 -0.699 -7.122) 7.181 7.315 ( -0.088 0.005 -6.072) 6.073 7.617 ( -1.183 -0.807 -1.777) 2.282 7.780 ( 0.092 0.027 -1.795) 1.798 7.929 ( 0.993 0.505 6.965) 7.053 8.161 ( -0.024 0.715 7.739) 7.772 8.194 ( 0.961 -0.045 4.059) 4.171 8.887 ( -1.723 -0.998 2.235) 2.994 9.068 ( 0.959 0.189 1.467) 1.763 9.169 ( -1.397 -0.421 2.685) 3.056 9.217 ( -0.343 -0.237 -3.215) 3.242 9.583 ( 3.905 2.539 -8.471) 9.667 9.751 ( -2.872 -2.005 -11.032) 11.575 10.045 ( 3.298 1.976 -20.980) 21.329 ======================= Grid point 68 (14/35) ======================= q-point: ( 0.20 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 4.450 9.096 13.823) 17.135 1.077 ( 6.670 10.435 13.200) 18.100 1.532 ( -3.820 -7.549 8.034) 11.667 1.591 ( -4.644 -8.200 12.530) 15.678 1.728 ( -5.070 -6.533 9.198) 12.369 1.820 ( -3.125 -10.795 8.553) 14.123 1.897 ( -1.459 -2.289 9.749) 10.120 1.994 ( 0.104 0.767 6.204) 6.252 2.167 ( 1.578 8.712 10.053) 13.396 2.434 ( -3.265 2.849 6.608) 7.903 2.485 ( 5.995 1.541 8.291) 10.346 2.565 ( 0.908 1.117 8.367) 8.490 2.668 ( 0.329 -0.923 9.260) 9.312 2.873 ( 1.073 -3.661 17.492) 17.903 3.077 ( 1.821 5.278 -0.726) 5.630 3.224 ( -1.896 -5.380 5.525) 7.941 3.339 ( -9.244 -2.426 7.417) 12.097 3.471 ( 3.586 -2.485 3.220) 5.422 3.547 ( -0.702 -1.126 1.170) 1.769 3.671 ( -0.090 -0.898 0.037) 0.903 3.714 ( -1.789 -0.976 0.753) 2.172 3.755 ( 2.123 -0.299 0.010) 2.144 3.771 ( -0.949 3.027 -1.152) 3.375 3.855 ( 1.109 -0.298 -3.793) 3.963 3.905 ( 1.535 2.217 -4.619) 5.348 4.016 ( 1.506 3.156 -4.978) 6.084 4.104 ( 1.385 0.691 -0.143) 1.555 4.244 ( -2.573 -2.137 -3.118) 4.573 4.405 ( 1.366 2.118 -2.432) 3.502 4.575 ( 1.746 -0.591 2.501) 3.107 4.636 ( -1.211 2.310 1.058) 2.815 4.730 ( -1.880 -4.435 2.785) 5.565 5.002 ( -0.272 -0.465 2.211) 2.276 5.632 ( -0.095 -0.803 -5.141) 5.204 5.683 ( -0.288 0.375 -3.691) 3.721 5.859 ( 0.420 0.593 -0.451) 0.855 5.947 ( 0.639 0.774 -3.460) 3.603 6.056 ( 0.642 1.305 -2.319) 2.737 6.178 ( 0.741 1.221 -1.925) 2.397 6.296 ( -0.333 0.238 -3.864) 3.885 6.353 ( -0.797 -2.094 -6.121) 6.518 6.458 ( -0.879 -2.117 2.413) 3.328 6.526 ( 0.883 1.658 -1.681) 2.520 6.599 ( 0.205 1.075 -2.436) 2.671 6.825 ( -2.157 -4.293 -1.837) 5.144 6.996 ( 0.984 1.860 -4.427) 4.902 7.053 ( 0.993 1.949 -4.452) 4.960 7.112 ( -0.684 -0.450 -2.999) 3.109 7.224 ( 0.805 -0.051 -4.735) 4.803 7.296 ( 0.544 1.476 -6.844) 7.022 7.316 ( -0.936 -1.741 -5.240) 5.600 7.627 ( -1.283 -1.969 -1.736) 2.922 7.761 ( -0.487 -0.797 -1.011) 1.377 7.936 ( 1.286 2.372 5.882) 6.471 8.156 ( 1.137 0.493 6.100) 6.225 8.190 ( -0.278 0.731 5.648) 5.701 8.885 ( -2.102 -3.629 3.060) 5.191 9.078 ( 0.860 2.169 0.588) 2.406 9.191 ( -0.398 -1.755 2.913) 3.424 9.212 ( -0.493 -0.429 -3.401) 3.463 9.549 ( 2.592 4.038 -8.041) 9.364 9.777 ( -1.744 -2.406 -11.636) 12.010 10.013 ( 3.013 5.028 -20.630) 21.446 ======================= Grid point 69 (15/35) ======================= q-point: ( 0.40 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -0.881 2.634 10.301) 10.669 1.299 ( -2.428 0.087 9.619) 9.921 1.351 ( 2.272 3.013 9.752) 10.456 1.454 ( -4.860 1.169 11.544) 12.579 1.605 ( 4.843 -3.230 10.068) 11.630 1.697 ( 2.975 -7.848 12.509) 15.064 1.869 ( 1.713 -3.718 9.073) 9.953 2.047 ( -1.651 1.946 1.898) 3.181 2.202 ( -0.834 8.136 1.326) 8.286 2.460 ( -3.356 -0.552 6.332) 7.188 2.548 ( -0.813 3.896 10.810) 11.520 2.588 ( 4.669 -6.937 5.470) 9.992 2.709 ( 0.574 -1.956 18.268) 18.381 2.884 ( -2.287 6.104 14.857) 16.224 2.948 ( -3.884 -0.952 15.348) 15.861 3.182 ( 7.801 -8.040 4.806) 12.189 3.319 ( 0.170 2.480 4.782) 5.389 3.480 ( -1.913 0.140 -4.583) 4.968 3.544 ( 0.234 -0.525 3.394) 3.442 3.663 ( 0.339 -0.992 -0.598) 1.206 3.693 ( 0.815 -0.299 1.528) 1.757 3.759 ( -2.691 3.137 -0.069) 4.133 3.802 ( 0.620 1.620 -2.926) 3.401 3.851 ( 0.222 -1.981 -2.613) 3.287 3.932 ( -0.727 0.986 -4.145) 4.322 4.065 ( -1.752 3.233 -4.471) 5.789 4.124 ( -1.194 -0.445 -1.331) 1.842 4.197 ( 3.833 -3.834 -3.291) 6.342 4.412 ( 0.224 -0.691 -1.881) 2.017 4.585 ( -3.213 2.595 1.678) 4.458 4.646 ( 2.246 1.708 2.870) 4.024 4.692 ( 0.165 -3.031 2.424) 3.885 5.000 ( -0.040 0.071 1.195) 1.198 5.623 ( -0.291 0.259 -4.934) 4.950 5.687 ( 0.396 -0.326 -3.632) 3.668 5.865 ( 0.190 -0.401 -1.878) 1.930 5.961 ( -0.663 0.992 -2.856) 3.096 6.074 ( -0.366 0.737 -4.567) 4.640 6.188 ( 0.271 -0.529 1.566) 1.675 6.304 ( 0.517 0.480 -6.993) 7.029 6.321 ( -0.319 -0.742 -5.334) 5.395 6.436 ( 0.292 -0.685 3.858) 3.929 6.548 ( -0.703 0.960 1.548) 1.952 6.618 ( -0.175 1.033 -6.191) 6.279 6.766 ( 1.093 -2.334 -2.133) 3.345 7.019 ( -1.327 2.459 -4.349) 5.169 7.078 ( -0.082 -0.356 -4.339) 4.354 7.099 ( 1.698 -1.971 -2.849) 3.858 7.235 ( -1.602 1.730 -3.705) 4.391 7.287 ( 0.476 -0.444 -4.270) 4.319 7.314 ( -0.026 0.088 -9.026) 9.026 7.599 ( 0.500 -0.701 -2.447) 2.594 7.753 ( 0.740 -1.286 -0.806) 1.689 7.959 ( -0.607 1.143 7.721) 7.829 8.170 ( -0.844 0.451 7.218) 7.281 8.196 ( 0.545 -0.074 3.509) 3.552 8.842 ( 1.076 -1.842 3.724) 4.292 9.103 ( -0.547 1.424 -1.731) 2.307 9.177 ( -1.005 1.127 3.955) 4.234 9.205 ( 0.500 -0.727 -1.744) 1.955 9.619 ( -0.653 0.653 -11.128) 11.167 9.723 ( 0.578 -0.469 -9.469) 9.499 10.069 ( -0.213 0.305 -20.672) 20.675 ======================= Grid point 93 (16/35) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 0.000 0.000 19.438) 19.438 1.239 ( 0.000 0.000 19.438) 19.438 1.852 ( 0.000 0.000 7.717) 7.717 2.063 ( -0.000 0.000 3.013) 3.013 2.063 ( 0.000 0.000 3.013) 3.013 2.076 ( 0.000 0.000 13.397) 13.397 2.289 ( -0.000 0.000 6.556) 6.556 2.289 ( 0.000 0.000 6.556) 6.556 2.331 ( 0.000 0.000 12.379) 12.379 2.546 ( 0.000 0.000 2.488) 2.488 2.546 ( 0.000 0.000 2.488) 2.488 2.584 ( 0.000 0.000 19.546) 19.546 2.762 ( 0.000 -0.000 3.003) 3.003 2.762 ( 0.000 0.000 3.003) 3.003 3.196 ( 0.000 0.000 8.469) 8.469 3.498 ( 0.000 -0.000 2.328) 2.328 3.498 ( 0.000 -0.000 2.328) 2.328 3.536 ( -0.000 0.000 -7.771) 7.771 3.646 ( 0.000 0.000 0.894) 0.894 3.646 ( -0.000 0.000 0.894) 0.894 3.753 ( 0.000 0.000 0.789) 0.789 3.753 ( 0.000 0.000 0.789) 0.789 3.773 ( 0.000 0.000 7.206) 7.206 3.869 ( 0.000 0.000 4.298) 4.298 3.869 ( 0.000 -0.000 4.298) 4.298 3.882 ( -0.000 0.000 1.035) 1.035 4.124 ( 0.000 0.000 2.218) 2.218 4.202 ( 0.000 0.000 -4.315) 4.315 4.202 ( 0.000 0.000 -4.315) 4.315 4.652 ( 0.000 0.000 5.674) 5.674 4.652 ( 0.000 0.000 5.674) 5.674 4.767 ( 0.000 0.000 -8.099) 8.099 5.136 ( -0.000 0.000 0.103) 0.103 5.602 ( 0.000 -0.000 -3.540) 3.540 5.602 ( 0.000 0.000 -3.540) 3.540 5.827 ( 0.000 0.000 -8.060) 8.060 5.875 ( 0.000 -0.000 2.926) 2.926 5.956 ( -0.000 0.000 -5.285) 5.285 5.956 ( 0.000 0.000 -5.285) 5.285 6.332 ( 0.000 0.000 -0.702) 0.702 6.332 ( 0.000 0.000 -0.702) 0.702 6.358 ( 0.000 -0.000 1.028) 1.028 6.639 ( 0.000 0.000 0.884) 0.884 6.639 ( 0.000 0.000 0.884) 0.884 6.761 ( -0.000 0.000 -7.425) 7.425 6.875 ( 0.000 0.000 -7.614) 7.614 6.875 ( 0.000 0.000 -7.614) 7.614 7.070 ( 0.000 0.000 0.734) 0.734 7.146 ( 0.000 0.000 -2.975) 2.975 7.146 ( 0.000 0.000 -2.975) 2.975 7.334 ( -0.000 0.000 -1.762) 1.762 7.726 ( -0.000 0.000 -3.137) 3.137 7.726 ( -0.000 0.000 -3.137) 3.137 7.738 ( 0.000 0.000 0.441) 0.441 8.266 ( 0.000 0.000 2.157) 2.157 8.266 ( 0.000 0.000 2.157) 2.157 9.013 ( 0.000 -0.000 -8.443) 8.443 9.094 ( 0.000 -0.000 2.328) 2.328 9.094 ( 0.000 0.000 2.328) 2.328 9.325 ( 0.000 0.000 -5.250) 5.250 9.325 ( -0.000 0.000 -5.250) 5.250 9.355 ( 0.000 0.000 -10.276) 10.276 9.623 ( 0.000 0.000 -11.153) 11.153 ======================= Grid point 94 (17/35) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 0.858 0.400 17.786) 17.811 1.282 ( 3.265 1.932 17.830) 18.229 1.786 ( -3.761 -2.025 7.558) 8.682 1.968 ( -7.949 -4.530 7.695) 11.955 2.002 ( -4.387 -4.871 7.119) 9.678 2.060 ( -3.644 2.075 8.030) 9.059 2.190 ( -5.656 -4.256 6.736) 9.772 2.216 ( -2.428 -2.581 7.264) 8.082 2.313 ( -2.419 -2.581 7.667) 8.444 2.534 ( -0.762 4.237 6.235) 7.577 2.587 ( 6.072 0.377 6.115) 8.626 2.641 ( 3.809 1.245 10.754) 11.477 2.833 ( 2.584 4.078 2.898) 5.631 2.888 ( 7.367 2.462 5.262) 9.382 3.193 ( 0.649 0.507 8.363) 8.403 3.430 ( -3.539 -2.386 1.141) 4.418 3.497 ( -1.118 -1.127 6.057) 6.262 3.554 ( 0.237 0.663 0.668) 0.970 3.642 ( -0.641 -0.127 0.738) 0.986 3.673 ( 1.309 0.707 0.399) 1.540 3.719 ( -0.786 -0.651 -1.800) 2.069 3.731 ( -1.638 -0.720 1.939) 2.638 3.802 ( 0.657 0.937 4.424) 4.570 3.829 ( -0.319 -0.612 1.251) 1.429 3.863 ( -0.245 -0.400 4.484) 4.509 3.930 ( 1.448 0.677 2.144) 2.674 4.088 ( -1.576 -0.628 -0.696) 1.834 4.197 ( -0.250 -0.096 -4.453) 4.461 4.276 ( 4.034 2.169 -2.507) 5.222 4.644 ( -1.640 -0.412 2.838) 3.303 4.665 ( 1.204 0.119 4.323) 4.490 4.756 ( -0.120 -0.005 -3.428) 3.430 5.091 ( -2.829 -1.634 1.412) 3.559 5.569 ( -1.826 -0.887 -3.257) 3.838 5.611 ( 0.789 0.255 -3.278) 3.381 5.809 ( -0.926 -0.408 -7.321) 7.391 5.872 ( 0.176 -0.016 0.487) 0.518 5.961 ( 0.337 0.207 -5.293) 5.307 6.024 ( 3.556 2.067 -5.174) 6.610 6.305 ( -1.402 -0.736 0.903) 1.823 6.320 ( -0.938 -0.674 -0.488) 1.254 6.406 ( 2.721 1.642 -1.012) 3.335 6.561 ( -3.383 -1.902 0.339) 3.896 6.626 ( -0.871 -0.565 1.154) 1.552 6.808 ( -1.687 -0.879 -7.494) 7.731 6.855 ( 1.011 0.284 -4.810) 4.923 6.879 ( 1.508 1.059 -7.521) 7.743 7.076 ( 0.502 0.286 -0.861) 1.037 7.140 ( -0.523 -0.320 -3.152) 3.211 7.168 ( 1.351 0.806 -3.359) 3.710 7.291 ( -2.713 -1.524 -2.370) 3.912 7.639 ( -3.149 -1.806 -1.931) 4.112 7.727 ( 0.210 0.012 -3.016) 3.023 7.895 ( 6.901 4.055 0.005) 8.004 8.242 ( -1.272 -0.735 2.107) 2.569 8.273 ( 0.390 0.223 2.401) 2.443 8.965 ( -2.553 -1.496 -2.504) 3.876 9.083 ( -0.735 -0.428 0.808) 1.173 9.136 ( 1.512 0.868 -1.714) 2.445 9.237 ( -2.161 -1.180 -2.407) 3.443 9.350 ( 2.108 1.238 -6.159) 6.627 9.494 ( 5.549 3.084 -14.146) 15.506 9.610 ( -0.896 -0.457 -11.375) 11.419 ======================= Grid point 95 (18/35) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 6.720 2.464 12.353) 14.277 1.390 ( 4.837 4.068 13.535) 14.938 1.649 ( -9.806 -6.193 9.263) 14.843 1.733 ( -6.978 -2.032 12.303) 14.289 1.870 ( -1.772 -3.097 8.917) 9.604 2.018 ( -2.107 1.824 8.934) 9.359 2.071 ( -2.284 -1.007 6.449) 6.915 2.162 ( -1.981 -1.993 5.917) 6.550 2.250 ( 0.619 -3.849 7.605) 8.546 2.578 ( -0.866 5.206 6.808) 8.614 2.633 ( 0.709 -1.220 5.768) 5.939 2.766 ( 3.982 0.094 0.709) 4.046 2.911 ( 3.016 1.078 1.802) 3.675 3.045 ( 3.683 4.902 12.611) 14.022 3.218 ( 1.019 0.436 12.828) 12.876 3.365 ( -0.001 -3.307 2.180) 3.961 3.426 ( -3.343 -1.899 7.386) 8.327 3.531 ( -2.513 0.007 8.637) 8.995 3.627 ( -0.673 0.929 -2.554) 2.800 3.672 ( -1.441 -0.010 -1.108) 1.818 3.681 ( -0.077 -0.698 -0.420) 0.818 3.761 ( 2.911 -0.206 3.246) 4.365 3.798 ( 0.229 0.371 2.390) 2.430 3.830 ( -1.684 -0.004 2.685) 3.169 3.886 ( 1.335 0.905 0.553) 1.705 3.944 ( 0.656 -0.922 -0.618) 1.289 4.066 ( -0.588 0.692 -2.739) 2.886 4.190 ( -0.411 -0.253 -3.973) 4.002 4.355 ( 1.975 0.717 -1.793) 2.762 4.587 ( -2.134 -0.587 0.194) 2.222 4.685 ( 0.733 -0.254 2.863) 2.966 4.774 ( 0.730 0.638 3.183) 3.328 5.035 ( -1.232 -0.709 1.146) 1.826 5.539 ( -0.675 -0.162 -3.227) 3.301 5.630 ( 0.752 0.084 -2.875) 2.973 5.793 ( -0.483 0.058 -6.917) 6.934 5.876 ( 0.173 -0.161 -2.089) 2.102 5.969 ( 0.197 0.128 -4.835) 4.841 6.092 ( 1.488 0.914 -6.096) 6.341 6.276 ( -0.773 -0.321 1.378) 1.613 6.290 ( -0.855 -0.752 0.132) 1.146 6.473 ( 1.972 1.350 -1.788) 2.984 6.511 ( -0.934 -0.370 0.563) 1.151 6.606 ( -0.345 -0.549 1.200) 1.364 6.746 ( -1.989 -0.931 -4.422) 4.937 6.863 ( 0.297 -0.041 -6.436) 6.443 6.936 ( 1.326 0.752 -6.848) 7.015 7.104 ( 1.343 0.803 -3.060) 3.437 7.123 ( -0.525 -0.414 -2.943) 3.018 7.181 ( -0.624 -0.235 -2.936) 3.011 7.244 ( -0.673 -0.217 -2.514) 2.612 7.568 ( -1.885 -1.195 -2.954) 3.702 7.730 ( 0.062 -0.056 -2.994) 2.996 8.028 ( 2.937 1.796 2.489) 4.248 8.225 ( -0.138 -0.085 0.653) 0.673 8.279 ( 0.078 0.037 2.928) 2.930 8.912 ( -1.233 -0.771 0.090) 1.457 9.070 ( -0.241 -0.134 -1.148) 1.181 9.150 ( -0.015 -0.048 -2.273) 2.274 9.216 ( -0.122 0.077 0.024) 0.146 9.413 ( 2.022 1.356 -7.555) 7.937 9.543 ( -0.860 -1.071 -9.540) 9.638 9.629 ( 1.719 1.319 -19.044) 19.166 ======================= Grid point 99 (19/35) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 2.327 5.377 14.410) 15.555 1.361 ( 3.468 5.054 14.494) 15.737 1.706 ( -3.191 -5.459 9.507) 11.417 1.826 ( -1.772 -8.672 10.632) 13.834 1.920 ( -8.885 -1.144 9.111) 12.778 1.989 ( 2.823 -10.044 7.919) 13.098 2.063 ( -1.584 -3.685 5.580) 6.872 2.124 ( -3.792 -2.082 8.524) 9.559 2.291 ( -4.297 0.803 3.495) 5.597 2.568 ( 5.035 -4.398 4.223) 7.907 2.669 ( 0.317 4.123 8.983) 9.889 2.713 ( -0.428 4.366 6.045) 7.469 2.860 ( 4.640 7.181 6.807) 10.929 3.079 ( 6.036 6.844 4.483) 10.167 3.181 ( -1.013 -0.872 7.983) 8.094 3.359 ( -3.702 -2.549 8.288) 9.428 3.450 ( -2.638 -3.235 4.430) 6.087 3.582 ( 0.399 0.626 2.278) 2.396 3.599 ( 0.434 -3.796 7.305) 8.244 3.673 ( 0.210 -0.394 -2.155) 2.201 3.704 ( -0.032 -0.946 0.816) 1.249 3.737 ( -0.897 1.980 -0.691) 2.281 3.803 ( -0.017 0.716 -1.887) 2.019 3.833 ( 0.771 -1.218 3.207) 3.516 3.858 ( -0.091 0.798 4.413) 4.485 3.962 ( 0.309 2.685 0.083) 2.704 4.081 ( 1.099 -0.691 -1.806) 2.224 4.166 ( -1.530 -2.149 -3.726) 4.565 4.343 ( 1.176 2.746 -2.317) 3.781 4.609 ( -0.429 -2.186 -0.690) 2.332 4.686 ( -0.078 1.609 3.948) 4.264 4.761 ( 0.459 0.216 2.051) 2.113 5.044 ( -1.108 -1.922 1.356) 2.600 5.546 ( -0.209 -0.887 -3.556) 3.671 5.626 ( 0.196 1.106 -2.334) 2.590 5.786 ( -0.464 -1.377 -6.837) 6.990 5.889 ( 0.484 1.304 -1.786) 2.264 5.960 ( -0.130 -0.295 -5.053) 5.063 6.079 ( 1.300 2.156 -5.943) 6.454 6.281 ( -0.499 -1.110 1.276) 1.763 6.298 ( -0.903 -1.049 -0.106) 1.388 6.461 ( 1.924 2.870 -1.789) 3.891 6.511 ( -0.937 -1.798 0.643) 2.127 6.616 ( -0.479 -0.322 1.266) 1.391 6.755 ( -1.612 -3.149 -4.833) 5.989 6.871 ( 0.450 1.252 -6.647) 6.778 6.926 ( 1.317 2.208 -6.682) 7.160 7.070 ( -0.696 -1.158 -1.922) 2.350 7.143 ( 0.519 0.911 -3.624) 3.773 7.187 ( 0.327 0.489 -3.331) 3.383 7.252 ( -0.520 -1.271 -2.256) 2.641 7.580 ( -1.933 -3.154 -2.765) 4.618 7.719 ( -0.421 -0.530 -2.876) 2.955 8.018 ( 3.359 5.612 1.809) 6.786 8.218 ( -0.596 -1.017 1.302) 1.756 8.281 ( 0.115 0.213 2.549) 2.560 8.920 ( -1.260 -2.068 0.155) 2.426 9.071 ( -0.295 -0.520 -1.211) 1.351 9.149 ( 0.004 0.074 -2.269) 2.270 9.231 ( 0.755 1.003 -0.067) 1.257 9.388 ( 1.031 1.532 -7.181) 7.415 9.549 ( -0.521 0.302 -11.722) 11.738 9.615 ( 1.506 1.801 -16.780) 16.943 ======================= Grid point 100 (20/35) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 0.254 2.207 11.273) 11.490 1.487 ( -3.068 -0.109 9.291) 9.785 1.567 ( 0.879 3.260 11.151) 11.651 1.711 ( -3.841 0.540 13.593) 14.135 1.823 ( 4.134 -0.965 11.316) 12.086 1.926 ( 4.588 -10.076 9.364) 14.500 2.043 ( -2.814 0.795 7.212) 7.783 2.122 ( 2.466 -1.670 6.211) 6.888 2.243 ( 0.528 3.381 2.925) 4.502 2.540 ( 0.830 -6.216 3.186) 7.034 2.713 ( -0.022 0.889 6.049) 6.114 2.742 ( -1.260 4.006 7.011) 8.173 3.028 ( -3.721 4.649 4.866) 7.690 3.096 ( -0.977 3.213 9.439) 10.018 3.215 ( -0.374 -4.708 8.871) 10.050 3.327 ( 4.325 1.676 8.464) 9.652 3.369 ( 0.331 -2.762 2.691) 3.870 3.523 ( -0.368 -0.824 10.510) 10.548 3.639 ( -1.793 -0.448 3.378) 3.850 3.654 ( 0.307 0.942 -0.714) 1.221 3.690 ( 0.262 0.033 -0.852) 0.892 3.771 ( 1.206 0.913 0.521) 1.600 3.797 ( -0.510 -0.207 1.960) 2.036 3.829 ( -0.692 -0.018 -3.902) 3.963 3.865 ( 0.843 -1.475 4.225) 4.554 4.004 ( -1.171 4.650 -1.156) 4.932 4.070 ( -1.664 -0.538 -2.707) 3.222 4.134 ( 2.781 -3.837 -2.435) 5.328 4.366 ( 0.200 0.044 -1.533) 1.546 4.590 ( -0.787 0.678 -1.633) 1.936 4.702 ( -0.230 1.287 3.407) 3.649 4.765 ( 0.445 -1.174 4.374) 4.550 5.023 ( 0.148 -0.261 0.623) 0.692 5.538 ( -0.181 0.085 -3.753) 3.759 5.640 ( -0.071 0.525 -1.404) 1.500 5.770 ( 0.529 -1.232 -7.117) 7.242 5.906 ( -1.034 2.047 -3.507) 4.190 5.954 ( 0.714 -1.312 -4.277) 4.530 6.104 ( -0.122 0.147 -6.678) 6.681 6.270 ( -0.063 -0.078 1.426) 1.429 6.281 ( 0.271 -0.144 0.306) 0.433 6.490 ( 0.247 -0.542 0.949) 1.120 6.508 ( -0.825 1.076 -2.821) 3.130 6.609 ( 0.171 0.240 1.330) 1.362 6.712 ( 0.632 -1.389 -3.196) 3.541 6.892 ( -1.030 1.996 -6.881) 7.238 6.951 ( -0.241 0.466 -6.774) 6.794 7.045 ( 1.717 -3.063 -2.756) 4.464 7.165 ( -0.623 1.694 -4.216) 4.586 7.189 ( -0.753 0.644 -2.935) 3.098 7.242 ( -0.035 -0.115 -1.114) 1.120 7.535 ( 0.869 -1.342 -3.750) 4.077 7.711 ( 0.584 -0.954 -2.943) 3.148 8.089 ( -1.618 2.702 4.334) 5.358 8.205 ( 0.767 -1.302 -0.741) 1.683 8.282 ( -0.009 0.022 2.670) 2.670 8.894 ( 0.387 -0.613 1.419) 1.593 9.065 ( 0.092 -0.168 -1.928) 1.938 9.147 ( 0.061 -0.079 -2.544) 2.546 9.254 ( -1.544 2.535 1.131) 3.177 9.404 ( 0.946 -1.831 -8.909) 9.144 9.538 ( 0.083 0.384 -8.855) 8.864 9.647 ( -0.354 0.348 -20.010) 20.016 ======================= Grid point 124 (21/35) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 0.000 0.000 16.882) 16.882 1.607 ( -0.000 0.000 16.882) 16.882 1.984 ( 0.000 0.000 6.659) 6.659 2.115 ( -0.000 0.000 2.402) 2.402 2.115 ( 0.000 0.000 2.402) 2.402 2.276 ( -0.000 0.000 6.311) 6.311 2.406 ( 0.000 0.000 4.408) 4.408 2.406 ( -0.000 0.000 4.408) 4.408 2.481 ( 0.000 -0.000 5.846) 5.846 2.580 ( 0.000 0.000 1.077) 1.077 2.580 ( 0.000 0.000 1.077) 1.077 2.773 ( 0.000 0.000 -1.216) 1.216 2.773 ( 0.000 0.000 -1.216) 1.216 3.027 ( 0.000 0.000 14.699) 14.699 3.298 ( -0.000 0.000 5.106) 5.106 3.375 ( 0.000 -0.000 -5.575) 5.575 3.528 ( 0.000 0.000 0.399) 0.399 3.528 ( 0.000 0.000 0.399) 0.399 3.669 ( 0.000 0.000 1.321) 1.321 3.669 ( 0.000 0.000 1.321) 1.321 3.770 ( 0.000 0.000 1.104) 1.104 3.770 ( 0.000 0.000 1.104) 1.104 3.899 ( 0.000 0.000 4.101) 4.101 3.976 ( 0.000 -0.000 7.434) 7.434 3.989 ( 0.000 -0.000 5.353) 5.353 3.989 ( 0.000 -0.000 5.353) 5.353 4.137 ( -0.000 0.000 -1.034) 1.034 4.137 ( -0.000 0.000 -1.034) 1.034 4.185 ( 0.000 0.000 3.945) 3.945 4.595 ( 0.000 0.000 -8.349) 8.349 4.775 ( 0.000 0.000 6.279) 6.279 4.775 ( 0.000 0.000 6.279) 6.279 5.110 ( 0.000 0.000 -3.293) 3.293 5.530 ( 0.000 -0.000 -3.579) 3.579 5.530 ( 0.000 0.000 -3.579) 3.579 5.711 ( 0.000 -0.000 -2.676) 2.676 5.849 ( 0.000 0.000 -4.584) 4.584 5.849 ( 0.000 0.000 -4.584) 4.584 5.941 ( 0.000 0.000 3.288) 3.288 6.337 ( 0.000 0.000 0.397) 0.397 6.337 ( 0.000 0.000 0.397) 0.397 6.380 ( 0.000 0.000 1.006) 1.006 6.613 ( 0.000 0.000 -6.874) 6.874 6.619 ( 0.000 0.000 -2.383) 2.383 6.619 ( 0.000 0.000 -2.383) 2.383 6.760 ( 0.000 0.000 -3.847) 3.847 6.760 ( 0.000 -0.000 -3.847) 3.847 7.052 ( 0.000 0.000 -2.358) 2.358 7.106 ( 0.000 0.000 -0.908) 0.908 7.106 ( 0.000 0.000 -0.908) 0.908 7.332 ( 0.000 -0.000 1.568) 1.568 7.658 ( -0.000 0.000 -3.562) 3.562 7.658 ( 0.000 0.000 -3.562) 3.562 7.726 ( 0.000 0.000 -1.603) 1.603 8.270 ( 0.000 0.000 -1.357) 1.357 8.270 ( -0.000 0.000 -1.357) 1.357 8.845 ( 0.000 0.000 -7.974) 7.974 9.125 ( 0.000 0.000 0.749) 0.749 9.125 ( -0.000 0.000 0.749) 0.749 9.153 ( 0.000 0.000 -8.983) 8.983 9.238 ( 0.000 0.000 -3.199) 3.199 9.238 ( 0.000 0.000 -3.199) 3.199 9.430 ( 0.000 0.000 -8.061) 8.061 ======================= Grid point 125 (22/35) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( -2.086 -1.193 14.856) 15.049 1.621 ( 1.069 0.546 15.494) 15.540 1.946 ( -1.712 -1.149 8.227) 8.481 2.086 ( -2.167 -1.269 4.514) 5.165 2.119 ( -3.970 -1.469 4.613) 6.260 2.194 ( -4.484 -2.345 4.550) 6.805 2.300 ( -6.129 -4.157 5.375) 9.151 2.344 ( -2.296 -1.764 5.349) 6.082 2.438 ( -2.825 -2.014 5.250) 6.293 2.589 ( 1.531 1.381 0.940) 2.266 2.641 ( 4.798 3.047 1.625) 5.911 2.798 ( 0.166 -0.656 1.772) 1.897 2.844 ( 3.505 2.797 -0.887) 4.571 3.080 ( 3.505 1.682 6.674) 7.723 3.289 ( -1.243 -0.222 -0.744) 1.466 3.391 ( 2.648 1.283 2.759) 4.033 3.525 ( -0.093 -0.341 -0.742) 0.821 3.585 ( 2.502 1.616 -1.270) 3.238 3.666 ( -0.188 -0.336 1.671) 1.715 3.687 ( 1.031 0.661 0.503) 1.324 3.746 ( -1.491 -0.561 4.458) 4.734 3.776 ( 0.816 0.316 2.315) 2.475 3.883 ( -1.530 -0.815 4.237) 4.578 3.925 ( -2.249 -1.158 5.735) 6.268 3.994 ( -0.088 0.133 6.806) 6.808 4.010 ( 0.144 -0.456 4.559) 4.584 4.080 ( -1.715 -0.893 1.029) 2.191 4.133 ( 0.064 0.193 -0.911) 0.933 4.266 ( 3.737 2.076 1.173) 4.433 4.575 ( -1.308 -0.737 -6.202) 6.381 4.781 ( 0.302 0.127 6.102) 6.110 4.801 ( 1.888 1.138 5.493) 5.919 5.081 ( -2.045 -1.189 -2.583) 3.503 5.505 ( -1.509 -0.817 -3.260) 3.684 5.543 ( 0.995 0.531 -3.398) 3.580 5.693 ( -0.980 -0.576 -3.235) 3.429 5.830 ( -1.033 -0.596 -4.116) 4.285 5.875 ( 1.701 0.982 -2.868) 3.476 5.983 ( 2.193 1.270 1.065) 2.749 6.321 ( -1.226 -0.643 0.158) 1.393 6.325 ( -0.860 -0.574 0.269) 1.069 6.402 ( 1.640 0.958 0.315) 1.926 6.539 ( -2.422 -1.395 -2.153) 3.528 6.622 ( 0.093 0.091 -1.345) 1.351 6.677 ( 0.282 0.154 -4.994) 5.004 6.743 ( 0.031 -0.191 -4.747) 4.751 6.776 ( 1.342 0.958 -3.826) 4.166 7.047 ( -0.333 -0.237 -2.281) 2.318 7.084 ( -1.218 -0.646 -2.212) 2.607 7.119 ( 0.750 0.389 -1.392) 1.629 7.273 ( -3.114 -1.739 0.488) 3.600 7.595 ( -3.394 -1.944 -2.254) 4.514 7.665 ( 0.382 0.123 -2.908) 2.935 7.869 ( 7.606 4.448 -2.534) 9.168 8.253 ( -1.007 -0.602 -0.585) 1.311 8.282 ( 0.754 0.450 -1.158) 1.453 8.870 ( 1.385 0.789 -6.246) 6.446 9.058 ( -2.833 -1.615 -4.110) 5.246 9.127 ( -0.298 -0.242 -0.375) 0.537 9.163 ( 0.240 0.378 -3.704) 3.731 9.227 ( -0.052 -0.350 -5.138) 5.150 9.297 ( 2.788 1.758 -4.960) 5.955 9.429 ( -0.276 -0.169 -6.778) 6.786 ======================= Grid point 126 (23/35) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 2.573 1.185 10.853) 11.217 1.647 ( 0.665 0.335 11.507) 11.531 1.840 ( -6.591 -3.902 9.476) 12.185 1.978 ( -3.329 0.036 10.991) 11.485 2.046 ( -0.873 -1.237 7.912) 8.056 2.102 ( -2.803 -1.611 2.734) 4.234 2.239 ( 1.510 0.485 8.237) 8.388 2.303 ( -2.490 -0.562 6.600) 7.077 2.370 ( -0.304 -2.723 4.848) 5.569 2.642 ( 1.330 2.284 -0.267) 2.656 2.698 ( -0.973 -0.011 1.923) 2.155 2.780 ( -0.244 -1.023 2.075) 2.326 2.956 ( 3.812 2.717 1.680) 4.974 3.147 ( 2.143 -0.179 -2.893) 3.605 3.303 ( 2.002 3.602 -2.373) 4.755 3.415 ( -2.422 -2.093 -1.695) 3.622 3.499 ( -1.605 -2.135 -1.906) 3.282 3.607 ( 0.546 0.501 3.984) 4.053 3.671 ( 0.796 0.064 2.291) 2.426 3.703 ( 0.763 0.391 5.325) 5.394 3.757 ( 1.572 0.988 4.065) 4.469 3.800 ( 0.481 0.323 4.980) 5.014 3.847 ( -0.974 0.556 5.884) 5.990 3.896 ( -0.743 0.505 0.561) 1.059 3.959 ( -1.924 -3.515 3.785) 5.512 3.991 ( -0.301 0.294 5.976) 5.990 4.067 ( -0.055 0.504 2.975) 3.018 4.143 ( 0.276 0.157 0.384) 0.499 4.337 ( 1.687 0.825 -0.558) 1.959 4.548 ( -0.612 -0.262 -2.644) 2.726 4.784 ( 0.023 -0.063 5.903) 5.904 4.852 ( 1.562 0.993 4.521) 4.885 5.030 ( -1.460 -0.886 -1.638) 2.366 5.477 ( -0.658 -0.276 -3.203) 3.282 5.569 ( 0.801 0.386 -3.103) 3.228 5.673 ( -0.514 -0.313 -4.003) 4.048 5.808 ( -0.552 -0.322 -4.264) 4.312 5.915 ( 1.056 0.606 -0.579) 1.348 6.019 ( 0.604 0.360 -1.094) 1.300 6.290 ( -0.863 -0.427 -0.393) 1.040 6.303 ( -0.581 -0.436 0.389) 0.824 6.447 ( 1.368 0.821 -0.749) 1.762 6.494 ( -1.046 -0.596 -1.827) 2.188 6.618 ( -0.289 -0.163 0.053) 0.336 6.667 ( -0.245 -0.219 -2.690) 2.710 6.759 ( 0.755 0.561 -3.801) 3.916 6.810 ( 0.695 0.324 -5.425) 5.479 7.029 ( -0.895 -0.451 -3.563) 3.702 7.069 ( 0.111 -0.128 -3.253) 3.258 7.130 ( 0.088 0.033 -1.907) 1.910 7.234 ( -0.096 0.238 1.245) 1.271 7.507 ( -2.699 -1.679 -2.821) 4.250 7.666 ( -0.110 -0.141 -3.268) 3.273 8.024 ( 3.699 2.238 -2.523) 5.006 8.232 ( -0.548 -0.410 0.304) 0.749 8.299 ( 0.421 0.301 -0.526) 0.737 8.891 ( 0.353 0.136 -2.219) 2.251 9.018 ( -0.615 -0.265 -4.617) 4.665 9.101 ( -1.117 -0.607 -2.940) 3.203 9.170 ( 0.102 0.240 -4.748) 4.755 9.250 ( 1.536 0.380 -8.142) 8.294 9.346 ( 0.736 0.772 -6.171) 6.263 9.415 ( -0.540 -0.398 -4.233) 4.286 ======================= Grid point 130 (24/35) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 0.708 1.587 12.169) 12.292 1.641 ( 0.665 1.362 12.934) 13.022 1.892 ( -3.355 -4.798 8.021) 9.930 2.013 ( 0.720 -4.739 7.667) 9.042 2.095 ( -3.482 -3.099 6.611) 8.089 2.121 ( -0.828 -0.865 6.801) 6.906 2.181 ( -2.045 -5.190 6.728) 8.740 2.275 ( -2.545 -2.421 5.981) 6.936 2.363 ( -2.836 -2.231 4.017) 5.400 2.657 ( 1.329 -0.997 5.067) 5.332 2.736 ( 2.818 5.310 -1.168) 6.124 2.798 ( -0.049 1.291 1.903) 2.300 2.911 ( 3.677 4.634 0.703) 5.957 3.114 ( -1.137 0.881 -3.501) 3.785 3.282 ( 2.226 0.136 1.233) 2.549 3.451 ( 0.230 0.590 0.492) 0.802 3.503 ( -1.637 0.080 -3.789) 4.128 3.597 ( -0.623 -1.612 1.809) 2.501 3.670 ( 0.222 1.142 4.163) 4.323 3.717 ( 0.830 1.275 2.416) 2.855 3.731 ( 0.517 0.645 3.866) 3.953 3.781 ( 0.421 0.345 5.515) 5.542 3.856 ( -0.215 -1.738 5.247) 5.531 3.898 ( 0.012 -0.802 1.721) 1.899 3.975 ( -1.577 -1.036 5.840) 6.137 4.009 ( -0.763 0.037 5.062) 5.119 4.073 ( 0.583 -0.596 1.439) 1.663 4.131 ( 0.144 0.256 0.872) 0.920 4.323 ( 1.170 2.340 -0.177) 2.622 4.554 ( -0.383 -0.824 -3.467) 3.584 4.791 ( 0.205 0.576 5.993) 6.024 4.833 ( 1.029 1.541 4.654) 5.010 5.040 ( -1.261 -2.110 -1.863) 3.084 5.478 ( -0.582 -1.201 -3.317) 3.575 5.572 ( 0.955 1.789 -3.286) 3.861 5.674 ( -0.673 -1.126 -3.359) 3.606 5.811 ( -0.551 -0.947 -4.450) 4.583 5.911 ( 1.123 1.951 -1.079) 2.497 6.010 ( 0.405 0.679 -0.628) 1.010 6.297 ( -0.613 -1.247 -0.273) 1.416 6.306 ( -0.687 -0.945 0.242) 1.194 6.438 ( 1.189 1.997 -0.551) 2.389 6.501 ( -0.882 -1.550 -1.396) 2.264 6.620 ( -0.294 -0.550 -0.709) 0.944 6.668 ( -0.393 -0.524 -2.952) 3.024 6.762 ( 0.920 1.527 -4.299) 4.654 6.806 ( 0.893 1.529 -5.050) 5.352 7.024 ( -1.207 -2.041 -2.564) 3.493 7.076 ( 0.215 0.471 -3.163) 3.205 7.129 ( 0.109 0.322 -2.194) 2.220 7.242 ( 0.173 -0.240 0.953) 0.998 7.523 ( -2.584 -4.260 -2.699) 5.666 7.656 ( -0.542 -0.770 -3.130) 3.269 8.005 ( 3.799 6.380 -2.713) 7.906 8.234 ( -0.642 -0.943 0.540) 1.262 8.294 ( 0.262 0.347 -0.928) 1.024 8.891 ( 0.452 0.903 -2.938) 3.106 9.026 ( -0.400 -0.854 -3.786) 3.901 9.108 ( -0.939 -1.683 -2.356) 3.044 9.170 ( 0.589 0.501 -6.833) 6.876 9.237 ( 0.068 1.227 -6.332) 6.450 9.339 ( 1.297 1.634 -5.199) 5.602 9.418 ( -0.535 -0.798 -5.262) 5.349 ======================= Grid point 131 (25/35) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -0.291 1.205 9.806) 9.884 1.674 ( -1.140 1.909 9.113) 9.381 1.780 ( 0.296 -0.892 9.663) 9.709 1.965 ( -1.176 -1.140 9.678) 9.815 2.037 ( 1.562 0.265 9.378) 9.511 2.081 ( 1.401 -1.614 7.319) 7.624 2.187 ( -0.714 -3.821 8.043) 8.933 2.248 ( 2.739 -0.538 5.226) 5.925 2.318 ( 1.333 -1.288 4.226) 4.614 2.634 ( 0.936 -3.028 6.709) 7.420 2.788 ( -3.151 4.993 0.409) 5.918 2.813 ( -1.095 3.204 0.638) 3.446 3.009 ( -2.724 2.150 -1.632) 3.835 3.116 ( 3.305 -2.071 -6.176) 7.304 3.324 ( -2.315 -2.839 2.108) 4.226 3.372 ( 2.673 0.248 -1.335) 2.998 3.507 ( -0.226 1.096 -7.908) 7.987 3.586 ( 0.456 -0.730 5.903) 5.965 3.693 ( -0.295 1.182 2.980) 3.219 3.719 ( -0.635 0.657 5.614) 5.687 3.762 ( 1.111 -1.585 3.162) 3.707 3.798 ( -0.143 1.466 4.944) 5.159 3.835 ( -1.028 -1.845 6.269) 6.615 3.893 ( -0.378 0.597 6.190) 6.230 3.953 ( 1.242 0.386 2.824) 3.109 3.995 ( -0.505 0.365 2.225) 2.310 4.070 ( -0.303 -0.120 1.663) 1.695 4.139 ( 0.148 -0.144 3.248) 3.255 4.347 ( 0.095 -0.012 -0.891) 0.896 4.547 ( -0.108 0.080 -1.923) 1.928 4.796 ( -0.464 0.916 5.862) 5.951 4.856 ( 0.217 -0.514 4.542) 4.577 5.011 ( 0.355 -0.558 -1.790) 1.908 5.465 ( 0.198 -0.434 -3.473) 3.506 5.599 ( -1.010 1.825 -3.561) 4.127 5.655 ( 0.727 -1.258 -2.929) 3.270 5.798 ( 0.229 -0.391 -4.750) 4.771 5.939 ( -0.670 1.167 0.472) 1.426 6.013 ( 0.385 -0.681 -2.082) 2.224 6.281 ( 0.127 -0.289 -0.669) 0.739 6.294 ( 0.216 -0.279 0.303) 0.465 6.466 ( -0.415 0.690 -1.283) 1.515 6.483 ( 0.139 -0.239 -1.354) 1.382 6.610 ( 0.254 -0.433 -0.709) 0.869 6.659 ( 0.268 -0.410 -1.542) 1.618 6.788 ( -1.018 1.432 -3.533) 3.946 6.824 ( -0.265 0.782 -5.580) 5.641 6.990 ( 1.035 -1.882 -2.686) 3.440 7.092 ( -0.663 1.486 -3.343) 3.718 7.127 ( 0.227 -0.516 -2.573) 2.634 7.255 ( -0.963 1.267 1.876) 2.460 7.457 ( 1.410 -2.215 -3.710) 4.545 7.644 ( 0.672 -1.115 -3.582) 3.811 8.089 ( -1.615 2.668 -3.733) 4.864 8.217 ( 0.572 -0.838 1.952) 2.200 8.297 ( 0.161 -0.357 -0.733) 0.831 8.904 ( -0.372 0.736 -0.307) 0.880 9.020 ( -0.306 0.413 -3.037) 3.080 9.080 ( 0.624 -1.132 -4.099) 4.298 9.181 ( -0.551 0.769 -10.247) 10.291 9.251 ( 0.590 -0.501 -6.066) 6.115 9.364 ( -0.868 1.022 -5.722) 5.877 9.402 ( 0.585 -0.783 -3.862) 3.984 ======================= Grid point 155 (26/35) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( -0.000 0.000 12.640) 12.640 1.907 ( -0.000 0.000 12.640) 12.640 2.131 ( 0.000 0.000 7.724) 7.724 2.152 ( 0.000 0.000 0.696) 0.696 2.152 ( -0.000 0.000 0.696) 0.696 2.332 ( 0.000 0.000 -0.393) 0.393 2.443 ( 0.000 0.000 -0.813) 0.813 2.443 ( 0.000 0.000 -0.813) 0.813 2.592 ( 0.000 0.000 4.825) 4.825 2.598 ( 0.000 0.000 0.847) 0.847 2.598 ( 0.000 0.000 0.847) 0.847 2.749 ( 0.000 0.000 -0.573) 0.573 2.749 ( 0.000 0.000 -0.573) 0.573 3.065 ( 0.000 0.000 -4.110) 4.110 3.214 ( 0.000 0.000 -5.167) 5.167 3.519 ( 0.000 0.000 -0.897) 0.897 3.519 ( 0.000 0.000 -0.897) 0.897 3.594 ( 0.000 0.000 12.663) 12.663 3.700 ( 0.000 0.000 1.702) 1.702 3.700 ( -0.000 0.000 1.702) 1.702 3.773 ( 0.000 0.000 -1.102) 1.102 3.773 ( -0.000 0.000 -1.102) 1.102 3.964 ( 0.000 -0.000 2.716) 2.716 4.043 ( 0.000 0.000 1.173) 1.173 4.043 ( 0.000 0.000 1.173) 1.173 4.110 ( 0.000 0.000 5.508) 5.508 4.179 ( 0.000 0.000 3.373) 3.373 4.179 ( -0.000 0.000 3.373) 3.373 4.263 ( 0.000 0.000 2.988) 2.988 4.455 ( 0.000 0.000 -5.135) 5.135 4.887 ( 0.000 0.000 4.426) 4.426 4.887 ( 0.000 0.000 4.426) 4.426 5.017 ( 0.000 0.000 -4.861) 4.861 5.465 ( 0.000 0.000 -2.556) 2.556 5.465 ( 0.000 -0.000 -2.556) 2.556 5.705 ( 0.000 0.000 1.043) 1.043 5.783 ( 0.000 0.000 -2.039) 2.039 5.783 ( 0.000 -0.000 -2.039) 2.039 5.999 ( 0.000 0.000 2.322) 2.322 6.333 ( -0.000 0.000 -0.752) 0.752 6.333 ( 0.000 0.000 -0.752) 0.752 6.396 ( -0.000 0.000 0.571) 0.571 6.499 ( 0.000 -0.000 -4.237) 4.237 6.589 ( 0.000 0.000 -0.019) 0.019 6.589 ( 0.000 -0.000 -0.019) 0.019 6.693 ( 0.000 -0.000 -3.178) 3.178 6.693 ( 0.000 0.000 -3.178) 3.178 6.998 ( 0.000 0.000 -2.382) 2.382 7.107 ( 0.000 0.000 0.700) 0.700 7.107 ( 0.000 0.000 0.700) 0.700 7.383 ( 0.000 0.000 2.936) 2.936 7.591 ( 0.000 0.000 -2.771) 2.771 7.591 ( -0.000 0.000 -2.771) 2.771 7.680 ( 0.000 0.000 -2.658) 2.658 8.233 ( -0.000 0.000 -1.829) 1.829 8.233 ( 0.000 0.000 -1.829) 1.829 8.710 ( 0.000 0.000 -4.904) 4.904 9.012 ( 0.000 0.000 -4.891) 4.891 9.128 ( 0.000 0.000 -0.277) 0.277 9.128 ( 0.000 0.000 -0.277) 0.277 9.196 ( 0.000 0.000 -1.127) 1.127 9.196 ( 0.000 0.000 -1.127) 1.127 9.302 ( 0.000 0.000 -4.489) 4.489 ======================= Grid point 156 (27/35) ======================= q-point: ( 0.20 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( -4.586 -2.599 10.566) 11.808 1.893 ( -1.011 -0.697 11.300) 11.366 2.082 ( -2.290 -2.195 3.544) 4.756 2.142 ( -1.026 0.272 0.464) 1.159 2.179 ( -2.874 -0.082 2.066) 3.541 2.268 ( -1.034 -2.681 3.178) 4.285 2.410 ( -3.843 0.932 4.732) 6.167 2.427 ( 0.064 -2.726 3.951) 4.800 2.531 ( -4.165 -1.578 3.739) 5.816 2.585 ( 0.894 -1.327 -1.006) 1.890 2.652 ( 4.852 4.272 -1.462) 6.628 2.787 ( 2.018 0.767 -1.864) 2.852 2.836 ( 4.235 2.634 0.990) 5.085 3.098 ( 2.150 1.000 -2.937) 3.775 3.174 ( -2.738 -1.351 -4.395) 5.352 3.441 ( -4.179 -2.331 -2.568) 5.431 3.493 ( -1.847 -1.210 -1.672) 2.770 3.663 ( 0.832 0.498 4.544) 4.646 3.701 ( 0.047 0.005 1.425) 1.426 3.725 ( 3.307 1.868 4.741) 6.075 3.767 ( -0.278 -0.072 -0.975) 1.017 3.793 ( 1.984 1.100 -0.885) 2.435 3.956 ( -0.427 -0.189 3.249) 3.282 4.032 ( -1.078 -0.826 3.956) 4.182 4.075 ( 0.997 0.877 2.525) 2.853 4.108 ( 0.635 0.268 4.008) 4.067 4.144 ( -1.811 -0.807 4.725) 5.124 4.174 ( 0.007 -0.290 3.299) 3.312 4.289 ( 1.358 0.798 0.272) 1.599 4.471 ( 1.330 0.770 -3.527) 3.848 4.888 ( -0.109 0.198 4.112) 4.118 4.911 ( 1.591 0.641 4.544) 4.857 5.006 ( -0.705 -0.382 -3.756) 3.841 5.444 ( -1.347 -0.769 -2.506) 2.947 5.483 ( 1.306 0.748 -2.281) 2.733 5.668 ( -1.854 -1.034 -0.150) 2.128 5.763 ( -1.184 -0.754 -2.199) 2.608 5.843 ( 3.404 1.990 -0.503) 3.975 6.019 ( 0.932 0.548 1.851) 2.143 6.305 ( -1.850 -1.077 -1.369) 2.541 6.320 ( -0.934 -0.523 -0.710) 1.284 6.410 ( 1.095 0.632 0.408) 1.328 6.493 ( -0.830 -0.461 -2.151) 2.352 6.605 ( 1.003 0.535 0.081) 1.139 6.615 ( 1.708 0.954 -0.825) 2.123 6.673 ( -0.682 -0.478 -2.764) 2.887 6.703 ( 0.777 0.587 -3.453) 3.588 6.991 ( -0.483 -0.277 -2.598) 2.657 7.063 ( -2.923 -1.680 -0.164) 3.375 7.111 ( 0.238 0.102 0.357) 0.441 7.292 ( -3.445 -1.941 0.991) 4.077 7.552 ( -2.889 -1.676 -1.982) 3.884 7.626 ( -0.136 -0.120 -0.697) 0.720 7.802 ( 7.898 4.583 -3.583) 9.809 8.235 ( 0.102 0.043 -0.974) 0.981 8.248 ( 1.146 0.677 -1.589) 2.072 8.741 ( 2.356 1.360 -5.701) 6.316 8.952 ( -3.219 -1.841 -4.326) 5.698 9.105 ( -1.799 -1.227 -0.984) 2.389 9.137 ( -1.400 -0.437 -0.442) 1.532 9.163 ( -0.029 -0.263 -1.782) 1.801 9.229 ( 1.562 0.955 -2.333) 2.966 9.336 ( 1.881 1.078 -2.627) 3.406 ======================= Grid point 157 (28/35) ======================= q-point: ( 0.40 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( -0.546 -0.276 7.142) 7.168 1.844 ( -2.338 -1.903 8.154) 8.694 2.005 ( -2.023 -0.418 5.392) 5.774 2.100 ( -2.630 -0.384 1.561) 3.082 2.155 ( -0.117 -0.517 4.414) 4.446 2.199 ( -0.673 -1.665 4.381) 4.734 2.369 ( -1.305 -0.382 4.365) 4.572 2.423 ( -1.970 -0.167 4.720) 5.117 2.474 ( 1.429 0.031 6.726) 6.876 2.599 ( 1.238 -0.632 -3.112) 3.408 2.734 ( -0.451 1.072 1.277) 1.727 2.855 ( 1.865 1.942 4.256) 5.036 2.938 ( 4.994 1.763 -2.550) 5.878 3.089 ( -1.408 -1.860 -1.571) 2.813 3.170 ( 0.936 2.095 -6.801) 7.177 3.320 ( -4.629 -2.895 -7.357) 9.162 3.443 ( -1.347 -1.010 -2.489) 3.005 3.656 ( -0.434 -0.208 1.481) 1.557 3.700 ( -0.017 -0.193 1.097) 1.114 3.745 ( -0.446 -0.078 -1.014) 1.111 3.792 ( 0.728 0.337 -1.683) 1.864 3.878 ( 2.802 1.305 2.241) 3.818 3.972 ( 2.003 1.971 5.415) 6.101 3.995 ( -0.853 -0.706 7.442) 7.524 4.073 ( -1.537 -1.648 5.906) 6.322 4.092 ( -1.360 -0.143 4.654) 4.851 4.130 ( 0.031 0.327 2.765) 2.784 4.193 ( 1.190 0.226 2.734) 2.990 4.318 ( 0.791 0.455 -1.445) 1.709 4.508 ( 1.076 0.628 -1.417) 1.887 4.887 ( -0.308 0.428 3.544) 3.583 4.940 ( 0.924 -0.305 3.141) 3.288 4.993 ( -0.330 0.078 -0.603) 0.692 5.417 ( -0.615 -0.333 -2.395) 2.495 5.518 ( 1.053 0.584 -1.790) 2.157 5.630 ( -1.052 -0.500 -0.898) 1.471 5.737 ( -0.582 -0.474 -2.439) 2.552 5.922 ( 2.323 1.339 0.791) 2.795 6.024 ( -0.520 -0.256 0.914) 1.082 6.262 ( -1.105 -0.657 -1.872) 2.271 6.296 ( -0.712 -0.346 -0.828) 1.145 6.439 ( 0.846 0.504 -0.092) 0.989 6.462 ( -1.044 -0.635 -1.188) 1.705 6.617 ( 0.044 -0.215 -0.040) 0.223 6.643 ( 0.701 0.293 0.052) 0.761 6.698 ( 1.671 1.319 -2.316) 3.146 6.726 ( 0.556 0.313 -2.884) 2.954 6.971 ( -1.275 -0.661 -2.163) 2.596 7.002 ( -0.895 -0.638 -2.571) 2.796 7.115 ( 0.068 -0.044 0.022) 0.084 7.261 ( 0.272 0.378 0.851) 0.971 7.468 ( -2.803 -1.730 -0.822) 3.395 7.604 ( -0.876 -0.533 -2.740) 2.925 7.958 ( 3.497 2.039 -3.157) 5.133 8.234 ( -0.091 -0.108 -0.228) 0.269 8.281 ( 0.964 0.616 -0.750) 1.369 8.812 ( 2.662 1.498 -5.862) 6.610 8.895 ( -1.321 -0.649 -4.344) 4.586 9.050 ( -1.539 -1.283 -1.703) 2.629 9.078 ( -2.091 -0.873 -2.605) 3.452 9.189 ( 0.883 0.439 -0.810) 1.276 9.252 ( 0.311 0.248 -3.293) 3.317 9.373 ( 0.850 0.475 -0.877) 1.311 ======================= Grid point 161 (29/35) ======================= q-point: ( 0.20 0.20 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( -0.691 -1.308 8.362) 8.492 1.870 ( -1.271 -0.935 9.497) 9.627 2.001 ( -2.505 -5.293 2.616) 6.413 2.104 ( -0.096 -2.975 1.046) 3.155 2.175 ( 0.219 0.150 2.970) 2.982 2.252 ( -4.113 0.471 3.229) 5.250 2.327 ( 2.023 -3.635 7.718) 8.768 2.402 ( -2.523 -3.566 6.922) 8.185 2.455 ( -1.934 -1.249 5.563) 6.021 2.654 ( 2.030 5.112 -4.909) 7.372 2.767 ( 3.237 2.822 2.726) 5.087 2.799 ( 1.731 1.655 -2.878) 3.744 2.901 ( 0.648 3.186 0.839) 3.358 3.065 ( -2.363 -3.200 -0.125) 3.980 3.196 ( 2.532 2.879 -6.283) 7.361 3.364 ( -2.598 -4.512 -6.815) 8.576 3.441 ( -2.172 -3.139 -2.188) 4.400 3.656 ( -0.318 -0.624 2.288) 2.393 3.703 ( -0.157 0.081 0.547) 0.575 3.747 ( -0.241 -0.812 -0.692) 1.094 3.781 ( 0.633 1.301 -0.588) 1.562 3.860 ( 2.241 4.282 2.692) 5.532 3.954 ( 0.776 0.525 4.464) 4.561 4.005 ( -0.674 -1.016 8.026) 8.118 4.092 ( -0.089 0.424 4.182) 4.204 4.111 ( -0.626 -0.499 3.358) 3.452 4.128 ( 0.547 -1.742 4.804) 5.139 4.173 ( -0.091 1.598 2.156) 2.685 4.312 ( 0.503 0.859 -1.310) 1.645 4.500 ( 0.927 1.592 -1.770) 2.555 4.896 ( 1.187 0.272 3.608) 3.808 4.930 ( -0.581 1.210 4.219) 4.427 4.991 ( -0.350 -1.104 -1.888) 2.215 5.419 ( -0.591 -1.066 -2.269) 2.576 5.514 ( 0.958 1.701 -2.028) 2.815 5.634 ( -0.864 -1.689 -1.215) 2.253 5.749 ( -0.466 -0.533 -1.663) 1.808 5.902 ( 1.796 3.088 0.103) 3.573 6.024 ( -0.278 -0.557 1.234) 1.382 6.271 ( -0.949 -1.595 -1.732) 2.539 6.299 ( -0.600 -1.167 -0.803) 1.539 6.434 ( 0.743 1.271 0.031) 1.473 6.471 ( -0.728 -1.245 -1.309) 1.948 6.613 ( -0.354 -0.207 0.389) 0.565 6.640 ( 0.525 1.174 -0.191) 1.300 6.691 ( 1.470 2.153 -2.650) 3.717 6.722 ( 0.761 1.069 -3.388) 3.633 6.972 ( -0.915 -1.627 -2.376) 3.021 7.023 ( -0.607 -0.940 -1.700) 2.036 7.110 ( -0.215 -0.198 -0.005) 0.293 7.267 ( 0.438 0.349 1.064) 1.202 7.480 ( -2.708 -4.484 -1.397) 5.421 7.601 ( -1.145 -1.923 -2.163) 3.113 7.936 ( 3.365 5.784 -3.352) 7.484 8.242 ( 0.164 0.455 0.034) 0.485 8.265 ( 0.505 0.697 -1.218) 1.492 8.800 ( 2.216 3.880 -5.713) 7.253 8.916 ( -0.230 -0.603 -4.553) 4.598 9.054 ( -2.370 -3.211 -1.791) 4.374 9.079 ( -1.747 -3.795 -2.006) 4.635 9.187 ( 0.785 1.505 -0.841) 1.894 9.254 ( 0.616 0.929 -3.273) 3.457 9.365 ( 0.690 1.229 -1.044) 1.755 ======================= Grid point 162 (30/35) ======================= q-point: ( 0.40 0.20 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( -0.742 1.169 6.118) 6.273 1.843 ( -0.354 1.845 7.474) 7.706 1.938 ( 1.445 -3.960 5.254) 6.736 2.066 ( 0.843 -2.225 2.206) 3.245 2.179 ( -0.325 0.730 4.037) 4.115 2.217 ( -0.697 4.012 3.806) 5.573 2.327 ( 1.139 -5.200 6.750) 8.596 2.358 ( 0.254 -0.872 3.940) 4.044 2.437 ( 2.428 -2.049 9.065) 9.606 2.710 ( -3.688 6.929 -5.385) 9.519 2.784 ( -1.547 2.868 1.064) 3.428 2.842 ( -0.179 -2.899 7.792) 8.316 2.942 ( 3.159 -2.739 -6.816) 7.996 3.032 ( 0.402 -0.774 -0.127) 0.882 3.257 ( -4.475 2.899 -6.691) 8.555 3.277 ( 1.916 0.725 -7.172) 7.459 3.391 ( 2.221 -3.554 -2.938) 5.118 3.649 ( 0.110 -0.229 2.118) 2.133 3.702 ( 0.014 0.249 0.043) 0.253 3.736 ( 0.150 -0.537 -0.993) 1.139 3.792 ( 0.133 -0.155 -2.430) 2.438 3.904 ( -0.186 0.950 1.578) 1.851 3.976 ( -0.195 -0.780 8.213) 8.252 4.026 ( -1.306 1.684 5.442) 5.844 4.060 ( 0.280 1.282 7.511) 7.624 4.096 ( -0.191 -0.015 4.454) 4.458 4.116 ( 0.428 -1.611 3.467) 3.847 4.200 ( -0.013 0.542 1.847) 1.925 4.319 ( 0.221 -0.377 -1.899) 1.949 4.521 ( -0.234 0.396 -0.967) 1.071 4.908 ( -1.720 1.308 3.736) 4.316 4.939 ( 1.289 0.358 3.111) 3.386 4.974 ( 0.430 -1.707 -0.357) 1.796 5.407 ( 0.164 -0.307 -2.067) 2.096 5.538 ( -0.467 0.857 -1.877) 2.116 5.612 ( 0.372 -0.773 -1.927) 2.110 5.741 ( -0.155 0.404 -1.223) 1.297 5.952 ( -0.763 1.358 0.723) 1.717 6.004 ( 0.742 -1.362 0.466) 1.619 6.251 ( 0.174 -0.279 -1.804) 1.834 6.284 ( 0.244 -0.497 -1.040) 1.178 6.449 ( -0.129 0.157 -0.601) 0.634 6.457 ( -0.090 0.258 -0.881) 0.922 6.606 ( 0.399 -0.524 0.481) 0.815 6.654 ( -0.113 0.302 0.683) 0.755 6.726 ( -0.821 0.823 -2.725) 2.963 6.736 ( -0.174 0.618 -3.068) 3.134 6.945 ( 0.576 -1.058 -1.610) 2.011 7.024 ( -1.031 1.924 -2.960) 3.678 7.104 ( 0.616 -0.996 -0.159) 1.182 7.292 ( -1.554 2.275 1.163) 2.991 7.404 ( 2.143 -3.409 -1.007) 4.151 7.573 ( 0.879 -1.513 -3.338) 3.769 8.005 ( -0.866 1.486 -3.683) 4.065 8.245 ( -0.493 0.978 0.335) 1.146 8.275 ( 0.472 -0.947 -0.583) 1.208 8.872 ( -1.764 3.361 -4.918) 6.212 8.914 ( -1.611 2.109 -4.409) 5.146 9.003 ( 2.596 -2.776 -3.262) 5.009 9.019 ( 1.203 -3.422 -2.394) 4.346 9.205 ( -0.322 0.601 -0.762) 1.022 9.264 ( -0.348 0.542 -3.684) 3.740 9.379 ( -0.052 0.105 -0.189) 0.222 ======================= Grid point 186 (31/35) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( -0.000 0.000 0.000) 0.000 2.079 ( 0.000 0.000 0.000) 0.000 2.128 ( -0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.607 ( 0.000 0.000 0.000) 0.000 2.607 ( 0.000 -0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 -0.000 0.000) 0.000 3.507 ( 0.000 0.000 0.000) 0.000 3.507 ( 0.000 0.000 0.000) 0.000 3.719 ( 0.000 0.000 0.000) 0.000 3.737 ( 0.000 0.000 0.000) 0.000 3.737 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 3.739 ( -0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.056 ( 0.000 0.000 0.000) 0.000 4.056 ( 0.000 0.000 0.000) 0.000 4.173 ( 0.000 0.000 0.000) 0.000 4.217 ( 0.000 0.000 0.000) 0.000 4.217 ( 0.000 0.000 0.000) 0.000 4.292 ( -0.000 0.000 0.000) 0.000 4.401 ( 0.000 0.000 0.000) 0.000 4.935 ( 0.000 0.000 0.000) 0.000 4.935 ( 0.000 0.000 0.000) 0.000 4.960 ( 0.000 0.000 0.000) 0.000 5.438 ( 0.000 0.000 0.000) 0.000 5.438 ( 0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 5.763 ( 0.000 -0.000 0.000) 0.000 5.763 ( 0.000 0.000 0.000) 0.000 6.025 ( 0.000 0.000 0.000) 0.000 6.322 ( 0.000 0.000 0.000) 0.000 6.322 ( 0.000 0.000 0.000) 0.000 6.403 ( 0.000 0.000 0.000) 0.000 6.453 ( 0.000 0.000 0.000) 0.000 6.604 ( 0.000 -0.000 0.000) 0.000 6.604 ( 0.000 0.000 0.000) 0.000 6.646 ( 0.000 0.000 0.000) 0.000 6.646 ( -0.000 0.000 0.000) 0.000 6.972 ( 0.000 0.000 0.000) 0.000 7.118 ( 0.000 0.000 0.000) 0.000 7.118 ( 0.000 -0.000 0.000) 0.000 7.421 ( 0.000 0.000 0.000) 0.000 7.560 ( 0.000 0.000 0.000) 0.000 7.560 ( -0.000 -0.000 0.000) 0.000 7.645 ( 0.000 -0.000 0.000) 0.000 8.213 ( 0.000 0.000 0.000) 0.000 8.213 ( -0.000 0.000 0.000) 0.000 8.660 ( 0.000 0.000 0.000) 0.000 8.962 ( 0.000 -0.000 0.000) 0.000 9.124 ( 0.000 0.000 0.000) 0.000 9.124 ( 0.000 0.000 0.000) 0.000 9.186 ( 0.000 0.000 0.000) 0.000 9.186 ( 0.000 0.000 0.000) 0.000 9.256 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 188 (32/35) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( -6.575 -3.947 0.000) 7.668 2.051 ( -2.005 -0.813 0.000) 2.163 2.070 ( -4.684 -2.716 0.000) 5.414 2.119 ( -0.056 0.149 0.000) 0.160 2.212 ( -0.848 -0.892 0.000) 1.231 2.304 ( -1.124 -1.369 0.000) 1.772 2.446 ( 0.996 1.572 0.000) 1.861 2.538 ( -5.365 2.109 -0.000) 5.764 2.547 ( 4.679 1.364 0.000) 4.874 2.578 ( 2.399 -4.023 0.000) 4.684 2.594 ( -0.166 0.442 0.000) 0.472 2.767 ( -0.025 1.185 0.000) 1.186 2.856 ( 5.992 2.990 0.000) 6.696 3.043 ( 2.316 1.384 0.000) 2.698 3.145 ( -1.162 -0.671 0.000) 1.342 3.399 ( -7.338 -4.219 0.000) 8.464 3.476 ( -2.240 -1.332 0.000) 2.606 3.705 ( -1.286 -0.614 0.000) 1.425 3.732 ( -0.321 -0.199 0.000) 0.377 3.733 ( -0.233 -0.311 -0.000) 0.388 3.743 ( 0.413 0.247 0.000) 0.481 3.814 ( 4.518 2.671 0.000) 5.248 4.001 ( 0.109 0.072 0.000) 0.130 4.068 ( 0.667 0.218 0.000) 0.702 4.104 ( 2.568 1.688 0.000) 3.073 4.162 ( -0.366 -0.178 0.000) 0.407 4.203 ( -1.102 -0.726 0.000) 1.319 4.212 ( -0.259 -0.078 0.000) 0.270 4.277 ( -0.332 -0.270 0.000) 0.428 4.437 ( 2.387 1.383 0.000) 2.759 4.927 ( -0.823 0.119 0.000) 0.831 4.955 ( 1.329 -0.472 0.000) 1.411 4.974 ( 1.067 1.273 0.000) 1.661 5.417 ( -1.320 -0.720 0.000) 1.504 5.460 ( 1.566 0.843 0.000) 1.779 5.668 ( -2.269 -1.197 0.000) 2.565 5.742 ( -1.294 -0.872 0.000) 1.561 5.841 ( 3.950 2.299 0.000) 4.570 6.041 ( 0.665 0.401 0.000) 0.776 6.287 ( -2.166 -1.290 0.000) 2.521 6.310 ( -0.904 -0.472 0.000) 1.020 6.416 ( 0.943 0.543 0.000) 1.089 6.467 ( 0.169 0.123 0.000) 0.209 6.619 ( 1.151 0.658 -0.000) 1.326 6.628 ( -0.694 -0.846 0.000) 1.094 6.632 ( 2.130 1.232 0.000) 2.460 6.649 ( 0.259 0.561 0.000) 0.618 6.962 ( -0.684 -0.392 0.000) 0.788 7.064 ( -3.624 -2.101 0.000) 4.189 7.118 ( 0.001 0.012 0.000) 0.012 7.303 ( -3.624 -2.095 0.000) 4.186 7.529 ( -2.312 -1.330 0.000) 2.667 7.626 ( -1.713 -0.991 0.000) 1.979 7.756 ( 9.080 5.234 0.000) 10.480 8.221 ( 0.524 0.263 0.000) 0.586 8.233 ( 1.530 0.928 0.000) 1.789 8.678 ( 1.670 0.965 0.000) 1.929 8.908 ( -3.010 -1.737 0.000) 3.475 9.095 ( -2.139 -1.239 0.000) 2.472 9.129 ( -3.197 -1.860 0.000) 3.698 9.148 ( 1.567 0.908 0.000) 1.811 9.204 ( 0.887 0.530 0.000) 1.034 9.311 ( 2.813 1.620 0.000) 3.246 ======================= Grid point 190 (33/35) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( -2.578 -1.652 0.000) 3.062 1.961 ( -2.757 -1.552 0.000) 3.164 2.010 ( -1.310 -0.048 -0.000) 1.311 2.141 ( 1.137 0.833 0.000) 1.409 2.206 ( 0.331 -0.426 0.000) 0.540 2.222 ( -2.221 -2.737 0.000) 3.525 2.448 ( -4.022 0.251 -0.000) 4.030 2.477 ( 0.638 -1.600 0.000) 1.722 2.485 ( -2.511 1.777 0.000) 3.076 2.627 ( 4.247 -1.751 0.000) 4.593 2.757 ( -1.965 1.093 0.000) 2.248 2.809 ( 9.330 4.800 0.000) 10.492 2.970 ( 2.880 1.309 0.000) 3.164 3.102 ( 1.111 1.660 0.000) 1.997 3.106 ( -1.456 -0.826 -0.000) 1.674 3.185 ( -7.932 -5.179 0.000) 9.473 3.417 ( -1.770 -1.075 0.000) 2.071 3.676 ( -0.793 -0.362 0.000) 0.871 3.723 ( -0.252 -0.184 0.000) 0.312 3.727 ( -0.086 -0.189 0.000) 0.208 3.750 ( 0.098 0.086 0.000) 0.130 3.896 ( 1.309 0.822 0.000) 1.545 4.031 ( 2.151 1.351 0.000) 2.540 4.075 ( 0.136 -0.139 0.000) 0.194 4.130 ( 0.140 0.033 0.000) 0.144 4.160 ( -1.899 -1.325 0.000) 2.315 4.182 ( 0.574 0.957 0.000) 1.116 4.209 ( -0.095 0.046 -0.000) 0.106 4.295 ( 1.326 0.364 0.000) 1.375 4.490 ( 1.333 0.781 0.000) 1.545 4.913 ( -0.724 0.366 0.000) 0.812 4.965 ( 0.724 -0.849 0.000) 1.115 5.009 ( 0.690 0.928 0.000) 1.157 5.391 ( -0.584 -0.275 0.000) 0.645 5.500 ( 1.304 0.555 0.000) 1.417 5.622 ( -1.373 -0.426 0.000) 1.437 5.713 ( -0.584 -0.599 0.000) 0.837 5.932 ( 2.783 1.557 0.000) 3.189 6.036 ( -0.946 -0.453 0.000) 1.049 6.239 ( -1.167 -0.737 0.000) 1.380 6.285 ( -0.865 -0.385 0.000) 0.947 6.440 ( 0.662 0.382 0.000) 0.764 6.449 ( -0.872 -0.489 0.000) 1.000 6.616 ( -0.031 -0.506 0.000) 0.507 6.651 ( 0.974 0.567 0.000) 1.127 6.676 ( 1.022 1.023 0.000) 1.446 6.691 ( 1.844 1.040 0.000) 2.117 6.946 ( -0.439 -0.248 0.000) 0.505 6.979 ( -2.277 -1.325 0.000) 2.635 7.117 ( -0.052 -0.003 0.000) 0.053 7.266 ( -0.033 -0.029 0.000) 0.044 7.466 ( -1.906 -1.096 0.000) 2.198 7.571 ( -1.872 -1.090 0.000) 2.167 7.923 ( 3.562 2.033 0.000) 4.101 8.229 ( 0.075 -0.025 0.000) 0.079 8.275 ( 1.216 0.791 0.000) 1.451 8.736 ( 2.152 1.248 0.000) 2.488 8.859 ( -0.704 -0.409 0.000) 0.814 9.033 ( -2.073 -1.205 0.000) 2.398 9.054 ( -2.152 -1.262 0.000) 2.494 9.182 ( 0.824 0.480 0.000) 0.954 9.218 ( 0.236 0.158 0.000) 0.284 9.365 ( 1.179 0.674 0.000) 1.358 ======================= Grid point 198 (34/35) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( -2.016 -3.029 0.000) 3.638 2.001 ( -1.895 -3.423 0.003) 3.912 2.001 ( -1.071 -3.230 -0.003) 3.403 2.096 ( -0.514 -0.930 0.000) 1.063 2.205 ( -0.160 0.564 0.000) 0.586 2.275 ( -2.993 -1.167 0.000) 3.212 2.451 ( -1.166 -4.007 -0.000) 4.173 2.456 ( 1.917 -4.473 0.000) 4.866 2.561 ( 1.542 3.291 0.000) 3.634 2.600 ( -3.208 1.538 -0.000) 3.557 2.693 ( 3.331 6.922 0.000) 7.682 2.779 ( 2.065 0.403 0.000) 2.104 2.955 ( 2.232 4.647 0.000) 5.156 3.093 ( 1.864 2.405 0.000) 3.043 3.114 ( -1.220 -2.130 0.000) 2.455 3.258 ( -4.421 -7.367 0.000) 8.592 3.419 ( -2.082 -3.483 0.000) 4.058 3.688 ( -0.278 -0.821 0.000) 0.866 3.719 ( -0.644 -0.684 0.000) 0.939 3.727 ( -0.194 -0.247 0.000) 0.314 3.747 ( 0.053 0.024 0.000) 0.058 3.888 ( 1.681 2.766 0.000) 3.237 4.015 ( 1.059 1.691 0.000) 1.996 4.084 ( 0.205 0.959 0.000) 0.980 4.135 ( 0.120 0.409 0.000) 0.426 4.165 ( 1.463 1.019 0.000) 1.782 4.179 ( -1.188 -1.498 0.000) 1.912 4.204 ( -0.110 -0.562 0.000) 0.573 4.284 ( 0.034 0.840 0.000) 0.841 4.481 ( 1.198 2.051 0.000) 2.375 4.923 ( 1.040 -0.553 0.000) 1.178 4.962 ( -1.603 1.286 0.000) 2.055 4.996 ( 1.227 0.331 0.000) 1.271 5.395 ( -0.437 -0.887 0.000) 0.989 5.494 ( 0.931 1.973 0.000) 2.182 5.621 ( -1.107 -2.497 0.000) 2.731 5.734 ( -0.282 -0.062 0.000) 0.289 5.905 ( 1.890 3.319 0.000) 3.819 6.040 ( -0.458 -0.941 0.000) 1.046 6.250 ( -1.031 -1.634 0.000) 1.933 6.288 ( -0.650 -1.368 0.000) 1.514 6.436 ( 0.630 1.094 0.000) 1.263 6.455 ( -0.580 -1.062 0.000) 1.210 6.625 ( -0.814 -0.017 0.000) 0.815 6.643 ( 0.792 1.369 0.000) 1.581 6.666 ( 1.688 1.661 0.000) 2.368 6.676 ( 1.195 2.106 0.000) 2.422 6.945 ( -0.613 -1.073 0.000) 1.236 7.007 ( -1.216 -2.073 0.000) 2.404 7.113 ( -0.237 -0.470 0.000) 0.526 7.277 ( 0.233 0.423 0.000) 0.483 7.468 ( -2.187 -3.798 0.000) 4.383 7.577 ( -1.863 -3.210 0.000) 3.712 7.898 ( 3.322 5.799 0.000) 6.683 8.236 ( 0.244 0.675 0.000) 0.718 8.258 ( 0.860 1.199 0.000) 1.475 8.729 ( 2.113 3.649 0.000) 4.217 8.874 ( -0.235 -0.405 0.000) 0.468 9.038 ( -2.124 -3.662 0.000) 4.233 9.058 ( -2.372 -4.068 0.000) 4.709 9.180 ( 0.890 1.533 0.000) 1.772 9.220 ( 0.373 0.600 0.000) 0.706 9.356 ( 1.073 1.873 0.000) 2.159 ======================= Grid point 200 (35/35) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( -0.831 1.717 0.000) 1.907 1.956 ( -0.470 0.760 0.001) 0.894 1.959 ( 1.465 -3.270 -0.001) 3.583 2.092 ( 1.768 -3.017 0.000) 3.497 2.215 ( -0.127 0.520 0.000) 0.535 2.241 ( -0.458 2.628 0.000) 2.668 2.391 ( 0.779 -1.782 0.000) 1.945 2.437 ( -0.060 -3.302 0.000) 3.302 2.588 ( 2.813 -1.979 -0.000) 3.439 2.603 ( -4.959 8.233 0.000) 9.612 2.799 ( -1.777 1.912 -0.000) 2.610 2.805 ( 3.739 -5.389 0.000) 6.559 3.015 ( -1.023 2.168 0.000) 2.397 3.076 ( 0.908 -1.676 -0.001) 1.907 3.094 ( -0.116 -1.321 0.001) 1.326 3.181 ( -1.618 3.707 0.000) 4.044 3.365 ( 1.784 -3.047 0.000) 3.530 3.678 ( -0.418 0.583 0.000) 0.718 3.709 ( 0.748 -1.118 0.000) 1.345 3.723 ( -0.033 0.114 0.000) 0.119 3.746 ( 0.163 -0.333 0.000) 0.370 3.914 ( -0.338 0.541 0.000) 0.638 4.057 ( -0.526 0.674 0.000) 0.855 4.095 ( -0.770 1.501 0.000) 1.687 4.129 ( 0.444 -0.475 0.000) 0.650 4.146 ( 0.154 0.144 0.000) 0.211 4.198 ( -1.246 1.102 0.004) 1.663 4.198 ( 0.341 -0.760 -0.004) 0.833 4.289 ( 0.997 -1.080 0.000) 1.470 4.506 ( -0.275 0.465 0.000) 0.540 4.925 ( -1.221 0.716 0.000) 1.416 4.966 ( 1.011 0.554 0.000) 1.153 5.003 ( 0.086 -1.112 0.000) 1.116 5.386 ( 0.020 -0.094 0.000) 0.096 5.520 ( -0.365 0.972 0.000) 1.039 5.589 ( 0.619 -1.516 0.000) 1.638 5.731 ( -0.545 1.138 0.000) 1.262 5.961 ( -0.565 1.125 0.000) 1.259 6.011 ( 0.758 -1.504 0.000) 1.685 6.229 ( 0.124 -0.141 0.000) 0.188 6.270 ( 0.295 -0.640 0.000) 0.705 6.441 ( 0.072 -0.120 0.000) 0.140 6.450 ( -0.230 0.397 0.000) 0.459 6.617 ( 0.168 0.084 0.000) 0.188 6.664 ( -0.344 0.577 0.000) 0.672 6.698 ( 0.285 -0.452 -0.000) 0.534 6.700 ( -0.865 1.157 0.000) 1.444 6.929 ( 0.537 -0.929 0.000) 1.073 6.990 ( -1.079 1.889 0.000) 2.175 7.104 ( 0.576 -1.039 0.000) 1.188 7.298 ( -1.490 2.593 0.000) 2.991 7.408 ( 2.047 -3.550 0.000) 4.098 7.530 ( 1.040 -1.790 0.000) 2.070 7.964 ( -0.693 1.225 0.000) 1.407 8.240 ( -0.398 0.811 0.000) 0.903 8.276 ( 0.218 -0.524 0.000) 0.568 8.791 ( -1.736 2.996 0.000) 3.462 8.887 ( -1.615 2.799 0.000) 3.232 8.978 ( 1.724 -2.973 0.000) 3.437 8.994 ( 2.097 -3.612 0.000) 4.176 9.199 ( -0.373 0.642 0.000) 0.742 9.226 ( -0.205 0.336 0.000) 0.394 9.378 ( -0.212 0.372 0.000) 0.428 =================== 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 3/18900 10.0 273.575 273.575 346.396 0.000 0.000 -0.000 3/18900 20.0 41.087 41.087 54.194 0.000 0.000 -0.000 3/18900 30.0 14.350 14.350 20.138 0.000 0.000 -0.000 3/18900 40.0 7.657 7.657 11.117 0.000 0.000 -0.000 3/18900 50.0 5.020 5.020 7.466 0.000 0.000 -0.000 3/18900 60.0 3.680 3.680 5.588 0.000 0.000 -0.000 3/18900 70.0 2.887 2.887 4.470 0.000 0.000 -0.000 3/18900 80.0 2.371 2.371 3.737 0.000 0.000 -0.000 3/18900 90.0 2.011 2.011 3.222 0.000 0.000 -0.000 3/18900 100.0 1.747 1.747 2.840 0.000 0.000 -0.000 3/18900 110.0 1.545 1.545 2.546 0.000 0.000 -0.000 3/18900 120.0 1.386 1.386 2.311 0.000 0.000 -0.000 3/18900 130.0 1.257 1.257 2.119 0.000 0.000 -0.000 3/18900 140.0 1.151 1.151 1.958 0.000 0.000 -0.000 3/18900 150.0 1.062 1.062 1.822 0.000 0.000 -0.000 3/18900 160.0 0.986 0.986 1.704 0.000 0.000 -0.000 3/18900 170.0 0.921 0.921 1.601 0.000 0.000 -0.000 3/18900 180.0 0.864 0.864 1.511 0.000 0.000 -0.000 3/18900 190.0 0.814 0.814 1.430 0.000 0.000 -0.000 3/18900 200.0 0.769 0.769 1.358 0.000 0.000 -0.000 3/18900 210.0 0.730 0.730 1.293 0.000 0.000 -0.000 3/18900 220.0 0.694 0.694 1.234 0.000 0.000 -0.000 3/18900 230.0 0.662 0.662 1.181 0.000 0.000 -0.000 3/18900 240.0 0.632 0.632 1.131 0.000 0.000 -0.000 3/18900 250.0 0.606 0.606 1.086 0.000 0.000 -0.000 3/18900 260.0 0.581 0.581 1.045 0.000 0.000 -0.000 3/18900 270.0 0.558 0.558 1.006 0.000 0.000 -0.000 3/18900 280.0 0.538 0.538 0.970 0.000 0.000 -0.000 3/18900 290.0 0.518 0.518 0.937 0.000 0.000 -0.000 3/18900 300.0 0.500 0.500 0.906 0.000 0.000 -0.000 3/18900 310.0 0.483 0.483 0.877 0.000 0.000 -0.000 3/18900 320.0 0.468 0.468 0.850 0.000 0.000 -0.000 3/18900 330.0 0.453 0.453 0.824 0.000 0.000 -0.000 3/18900 340.0 0.439 0.439 0.800 0.000 0.000 -0.000 3/18900 350.0 0.426 0.426 0.777 0.000 0.000 -0.000 3/18900 360.0 0.414 0.414 0.756 0.000 0.000 -0.000 3/18900 370.0 0.403 0.403 0.735 0.000 0.000 -0.000 3/18900 380.0 0.392 0.392 0.716 0.000 0.000 -0.000 3/18900 390.0 0.382 0.382 0.698 0.000 0.000 -0.000 3/18900 400.0 0.372 0.372 0.681 0.000 0.000 -0.000 3/18900 410.0 0.363 0.363 0.664 0.000 0.000 -0.000 3/18900 420.0 0.354 0.354 0.648 0.000 0.000 -0.000 3/18900 430.0 0.345 0.345 0.633 0.000 0.000 -0.000 3/18900 440.0 0.337 0.337 0.619 0.000 0.000 -0.000 3/18900 450.0 0.330 0.330 0.605 0.000 0.000 -0.000 3/18900 460.0 0.322 0.322 0.592 0.000 0.000 -0.000 3/18900 470.0 0.316 0.316 0.580 0.000 0.000 -0.000 3/18900 480.0 0.309 0.309 0.568 0.000 0.000 -0.000 3/18900 490.0 0.302 0.302 0.556 0.000 0.000 -0.000 3/18900 500.0 0.296 0.296 0.545 0.000 0.000 -0.000 3/18900 510.0 0.290 0.290 0.534 0.000 0.000 -0.000 3/18900 520.0 0.285 0.285 0.524 0.000 0.000 -0.000 3/18900 530.0 0.279 0.279 0.514 0.000 0.000 -0.000 3/18900 540.0 0.274 0.274 0.505 0.000 0.000 -0.000 3/18900 550.0 0.269 0.269 0.496 0.000 0.000 -0.000 3/18900 560.0 0.264 0.264 0.487 0.000 0.000 -0.000 3/18900 570.0 0.260 0.260 0.478 0.000 0.000 -0.000 3/18900 580.0 0.255 0.255 0.470 0.000 0.000 -0.000 3/18900 590.0 0.251 0.251 0.462 0.000 0.000 -0.000 3/18900 600.0 0.246 0.246 0.455 0.000 0.000 -0.000 3/18900 610.0 0.242 0.242 0.447 0.000 0.000 -0.000 3/18900 620.0 0.238 0.238 0.440 0.000 0.000 -0.000 3/18900 630.0 0.235 0.235 0.433 0.000 0.000 -0.000 3/18900 640.0 0.231 0.231 0.426 0.000 0.000 -0.000 3/18900 650.0 0.227 0.227 0.420 0.000 0.000 -0.000 3/18900 660.0 0.224 0.224 0.413 0.000 0.000 -0.000 3/18900 670.0 0.220 0.220 0.407 0.000 0.000 -0.000 3/18900 680.0 0.217 0.217 0.401 0.000 0.000 -0.000 3/18900 690.0 0.214 0.214 0.395 0.000 0.000 -0.000 3/18900 700.0 0.211 0.211 0.390 0.000 0.000 -0.000 3/18900 710.0 0.208 0.208 0.384 0.000 0.000 -0.000 3/18900 720.0 0.205 0.205 0.379 0.000 0.000 -0.000 3/18900 730.0 0.202 0.202 0.374 0.000 0.000 -0.000 3/18900 740.0 0.199 0.199 0.369 0.000 0.000 -0.000 3/18900 750.0 0.197 0.197 0.364 0.000 0.000 -0.000 3/18900 760.0 0.194 0.194 0.359 0.000 0.000 -0.000 3/18900 770.0 0.192 0.192 0.354 0.000 0.000 -0.000 3/18900 780.0 0.189 0.189 0.350 0.000 0.000 -0.000 3/18900 790.0 0.187 0.187 0.346 0.000 0.000 -0.000 3/18900 800.0 0.184 0.184 0.341 0.000 0.000 -0.000 3/18900 810.0 0.182 0.182 0.337 0.000 0.000 -0.000 3/18900 820.0 0.180 0.180 0.333 0.000 0.000 -0.000 3/18900 830.0 0.178 0.178 0.329 0.000 0.000 -0.000 3/18900 840.0 0.176 0.176 0.325 0.000 0.000 -0.000 3/18900 850.0 0.174 0.174 0.321 0.000 0.000 -0.000 3/18900 860.0 0.171 0.171 0.317 0.000 0.000 -0.000 3/18900 870.0 0.170 0.170 0.314 0.000 0.000 -0.000 3/18900 880.0 0.168 0.168 0.310 0.000 0.000 -0.000 3/18900 890.0 0.166 0.166 0.307 0.000 0.000 -0.000 3/18900 900.0 0.164 0.164 0.303 0.000 0.000 -0.000 3/18900 910.0 0.162 0.162 0.300 0.000 0.000 -0.000 3/18900 920.0 0.160 0.160 0.297 0.000 0.000 -0.000 3/18900 930.0 0.159 0.159 0.294 0.000 0.000 -0.000 3/18900 940.0 0.157 0.157 0.290 0.000 0.000 -0.000 3/18900 950.0 0.155 0.155 0.287 0.000 0.000 -0.000 3/18900 960.0 0.154 0.154 0.284 0.000 0.000 -0.000 3/18900 970.0 0.152 0.152 0.282 0.000 0.000 -0.000 3/18900 980.0 0.150 0.150 0.279 0.000 0.000 -0.000 3/18900 990.0 0.149 0.149 0.276 0.000 0.000 -0.000 3/18900 1000.0 0.147 0.147 0.273 0.000 0.000 -0.000 3/18900 Thermal conductivity related properties were written into "kappa-m5512.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:30:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|