----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:39:19]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.017312459224549 0.000000000000000 0.000000000000000 b -5.508656229612274 9.541272471119266 0.000000000000000 c 0.000000000000000 0.000000000000000 8.292421020000001 Atomic positions (fractional): *1 K 0.04748978935136 0.52374489467568 0.02338145056655 39.098 2 K 0.52374489467568 0.47625510532432 0.52338145056655 39.098 3 K 0.52374489467568 0.04748978935136 0.52338145056655 39.098 4 K 0.47625510532432 0.95251021064864 0.02338145056655 39.098 5 K 0.47625510532432 0.52374489467568 0.02338145056655 39.098 6 K 0.95251021064864 0.47625510532432 0.52338145056655 39.098 *7 K 0.14966558871523 0.29933117743046 0.70619426075295 39.098 8 K 0.29933117743046 0.14966558871523 0.20619426075295 39.098 9 K 0.85033441128477 0.14966558871523 0.20619426075295 39.098 10 K 0.14966558871523 0.85033441128477 0.70619426075295 39.098 11 K 0.70066882256954 0.85033441128477 0.70619426075295 39.098 12 K 0.85033441128477 0.70066882256954 0.20619426075295 39.098 *13 Cd 0.33333333333333 0.66666666666667 0.40251531361562 112.411 14 Cd 0.66666666666667 0.33333333333333 0.90251531361562 112.411 *15 Te 0.19096465946414 0.38192931892828 0.29839906567420 127.600 16 Te 0.38192931892828 0.19096465946414 0.79839906567420 127.600 17 Te 0.80903534053586 0.19096465946414 0.79839906567420 127.600 18 Te 0.19096465946414 0.80903534053586 0.29839906567420 127.600 19 Te 0.61807068107172 0.80903534053586 0.29839906567420 127.600 20 Te 0.80903534053586 0.61807068107172 0.79839906567420 127.600 *21 Te 0.33333333333333 0.66666666666667 0.74804037540325 127.600 22 Te 0.66666666666667 0.33333333333333 0.24804037540325 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.017312459224549 0.000000000000000 0.000000000000000 b -5.508656229612274 9.541272471119266 0.000000000000000 c 0.000000000000000 0.000000000000000 8.292421020000001 Atomic positions (fractional): *1 K 0.04748978935136 0.52374489467568 0.02338145056655 39.098 > 1 2 K 0.52374489467568 0.47625510532432 0.52338145056655 39.098 > 2 3 K 0.52374489467568 0.04748978935136 0.52338145056655 39.098 > 3 4 K 0.47625510532432 0.95251021064864 0.02338145056655 39.098 > 4 5 K 0.47625510532432 0.52374489467568 0.02338145056655 39.098 > 5 6 K 0.95251021064864 0.47625510532432 0.52338145056655 39.098 > 6 *7 K 0.14966558871523 0.29933117743046 0.70619426075295 39.098 > 7 8 K 0.29933117743046 0.14966558871523 0.20619426075295 39.098 > 8 9 K 0.85033441128477 0.14966558871523 0.20619426075295 39.098 > 9 10 K 0.14966558871523 0.85033441128477 0.70619426075295 39.098 > 10 11 K 0.70066882256954 0.85033441128477 0.70619426075295 39.098 > 11 12 K 0.85033441128477 0.70066882256954 0.20619426075295 39.098 > 12 *13 Cd 0.33333333333333 0.66666666666667 0.40251531361562 112.411 > 13 14 Cd 0.66666666666667 0.33333333333333 0.90251531361562 112.411 > 14 *15 Te 0.19096465946414 0.38192931892828 0.29839906567420 127.600 > 15 16 Te 0.38192931892828 0.19096465946414 0.79839906567420 127.600 > 16 17 Te 0.80903534053586 0.19096465946414 0.79839906567420 127.600 > 17 18 Te 0.19096465946414 0.80903534053586 0.29839906567420 127.600 > 18 19 Te 0.61807068107172 0.80903534053586 0.29839906567420 127.600 > 19 20 Te 0.80903534053586 0.61807068107172 0.79839906567420 127.600 > 20 *21 Te 0.33333333333333 0.66666666666667 0.74804037540325 127.600 > 21 22 Te 0.66666666666667 0.33333333333333 0.24804037540325 127.600 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.017312459224549 0.000000000000000 0.000000000000000 b -5.508656229612274 9.541272471119266 0.000000000000000 c 0.000000000000000 0.000000000000000 16.584842040000002 Atomic positions (fractional): *1 K 0.04748978935136 0.52374489467568 0.01169072528328 39.098 > 1 2 K 0.04748978935136 0.52374489467568 0.51169072528328 39.098 > 1 3 K 0.52374489467568 0.47625510532432 0.26169072528328 39.098 > 2 4 K 0.52374489467568 0.47625510532432 0.76169072528328 39.098 > 2 5 K 0.52374489467568 0.04748978935136 0.26169072528328 39.098 > 3 6 K 0.52374489467568 0.04748978935136 0.76169072528328 39.098 > 3 7 K 0.47625510532432 0.95251021064864 0.01169072528328 39.098 > 4 8 K 0.47625510532432 0.95251021064864 0.51169072528328 39.098 > 4 9 K 0.47625510532432 0.52374489467568 0.01169072528328 39.098 > 5 10 K 0.47625510532432 0.52374489467568 0.51169072528328 39.098 > 5 11 K 0.95251021064864 0.47625510532432 0.26169072528328 39.098 > 6 12 K 0.95251021064864 0.47625510532432 0.76169072528328 39.098 > 6 *13 K 0.14966558871523 0.29933117743046 0.35309713037648 39.098 > 7 14 K 0.14966558871523 0.29933117743046 0.85309713037648 39.098 > 7 15 K 0.29933117743046 0.14966558871523 0.10309713037648 39.098 > 8 16 K 0.29933117743046 0.14966558871523 0.60309713037648 39.098 > 8 17 K 0.85033441128477 0.14966558871523 0.10309713037648 39.098 > 9 18 K 0.85033441128477 0.14966558871523 0.60309713037648 39.098 > 9 19 K 0.14966558871523 0.85033441128477 0.35309713037648 39.098 > 10 20 K 0.14966558871523 0.85033441128477 0.85309713037648 39.098 > 10 21 K 0.70066882256954 0.85033441128477 0.35309713037648 39.098 > 11 22 K 0.70066882256954 0.85033441128477 0.85309713037648 39.098 > 11 23 K 0.85033441128477 0.70066882256954 0.10309713037648 39.098 > 12 24 K 0.85033441128477 0.70066882256954 0.60309713037648 39.098 > 12 *25 Cd 0.33333333333333 0.66666666666667 0.20125765680781 112.411 > 13 26 Cd 0.33333333333333 0.66666666666667 0.70125765680781 112.411 > 13 27 Cd 0.66666666666667 0.33333333333333 0.45125765680781 112.411 > 14 28 Cd 0.66666666666667 0.33333333333333 0.95125765680781 112.411 > 14 *29 Te 0.19096465946414 0.38192931892828 0.14919953283710 127.600 > 15 30 Te 0.19096465946414 0.38192931892828 0.64919953283710 127.600 > 15 31 Te 0.38192931892828 0.19096465946414 0.39919953283710 127.600 > 16 32 Te 0.38192931892828 0.19096465946414 0.89919953283710 127.600 > 16 33 Te 0.80903534053586 0.19096465946414 0.39919953283710 127.600 > 17 34 Te 0.80903534053586 0.19096465946414 0.89919953283710 127.600 > 17 35 Te 0.19096465946414 0.80903534053586 0.14919953283710 127.600 > 18 36 Te 0.19096465946414 0.80903534053586 0.64919953283710 127.600 > 18 37 Te 0.61807068107172 0.80903534053586 0.14919953283710 127.600 > 19 38 Te 0.61807068107172 0.80903534053586 0.64919953283710 127.600 > 19 39 Te 0.80903534053586 0.61807068107172 0.39919953283710 127.600 > 20 40 Te 0.80903534053586 0.61807068107172 0.89919953283710 127.600 > 20 *41 Te 0.33333333333333 0.66666666666667 0.37402018770163 127.600 > 21 42 Te 0.33333333333333 0.66666666666667 0.87402018770163 127.600 > 21 43 Te 0.66666666666667 0.33333333333333 0.12402018770163 127.600 > 22 44 Te 0.66666666666667 0.33333333333333 0.62402018770163 127.600 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4639280 0.0000000 0.0000000 0.0000000 4.4639280 0.0000000 0.0000000 0.0000000 4.7588700 -------------------------- Born effective charges -------------------------- 1 K 1.2185993 0.2947382 0.1817022 0.2947382 0.8782650 0.1049058 0.0426410 0.0246188 1.1788989 2 K 1.2185993 -0.2947382 0.1817022 -0.2947382 0.8782650 -0.1049058 0.0426410 -0.0246188 1.1788989 3 K 0.7080978 0.0000000 0.0000000 0.0000000 1.3887665 0.2098116 0.0000000 0.0492376 1.1788989 4 K 0.7080978 0.0000000 -0.0000000 0.0000000 1.3887665 -0.2098116 0.0000000 -0.0492376 1.1788989 5 K 1.2185993 -0.2947382 -0.1817022 -0.2947382 0.8782650 0.1049058 -0.0426410 0.0246188 1.1788989 6 K 1.2185993 0.2947382 -0.1817022 0.2947382 0.8782650 -0.1049058 -0.0426410 -0.0246188 1.1788989 7 K 1.3050096 -0.0000000 -0.0000000 0.0000000 0.8589116 -0.0857962 0.0000000 -0.2110350 0.9974386 8 K 0.9704361 -0.1931661 -0.0743017 -0.1931661 1.1934851 -0.0428981 -0.1827617 -0.1055175 0.9974386 9 K 0.9704361 0.1931661 0.0743017 0.1931661 1.1934851 -0.0428981 0.1827617 -0.1055175 0.9974386 10 K 0.9704361 0.1931661 -0.0743017 0.1931661 1.1934851 0.0428981 -0.1827617 0.1055175 0.9974386 11 K 0.9704361 -0.1931661 0.0743017 -0.1931661 1.1934851 0.0428981 0.1827617 0.1055175 0.9974386 12 K 1.3050096 -0.0000000 0.0000000 0.0000000 0.8589116 0.0857962 0.0000000 0.2110350 0.9974386 13 Cd 1.6484512 -0.0000000 0.0000000 0.0000000 1.6484512 0.0000000 0.0000000 -0.0000000 1.7809530 14 Cd 1.6484512 -0.0000000 0.0000000 0.0000000 1.6484512 0.0000000 0.0000000 -0.0000000 1.7809530 15 Te -1.9638201 -0.0000000 -0.0000000 0.0000000 -2.2650914 -0.2753783 0.0000000 -0.2460170 -1.9183212 16 Te -2.1897736 -0.1304543 -0.2384846 -0.1304543 -2.0391379 -0.1376892 -0.2130570 -0.1230085 -1.9183212 17 Te -2.1897736 0.1304543 0.2384846 0.1304543 -2.0391379 -0.1376892 0.2130570 -0.1230085 -1.9183212 18 Te -2.1897736 0.1304543 -0.2384846 0.1304543 -2.0391379 0.1376892 -0.2130570 0.1230085 -1.9183212 19 Te -2.1897736 -0.1304543 0.2384846 -0.1304543 -2.0391379 0.1376892 0.2130570 0.1230085 -1.9183212 20 Te -1.9638201 -0.0000000 0.0000000 0.0000000 -2.2650914 0.2753783 0.0000000 0.2460170 -1.9183212 21 Te -1.6962622 -0.0000000 0.0000000 0.0000000 -1.6962622 0.0000000 0.0000000 -0.0000000 -2.5550019 22 Te -1.6962622 -0.0000000 0.0000000 0.0000000 -1.6962622 0.0000000 0.0000000 -0.0000000 -2.5550019 ---------------------------------------------------------------------------- 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: 132/132 Permutation basis: 4422/4422 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 410 Number of blocks in projector: 272 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: 178 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 76 Use standard eigh solver. Tree of FC basis block matrices: - (410, 391), data: False |-- (76, 71), data: True |-- (156, 150), data: True |-- (178, 170), data: True ----- Solver_atoms: 1 -- 44 / 44 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.121 Solver_block: 200 / 240 - Time: 0.125 Solver_block: 240 / 240 - Time: 0.061 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.311 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 132/132 Permutation basis: 4422/4422 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 410 Number of blocks in projector: 272 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: 178 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 76 Use standard eigh solver. Tree of FC basis block matrices: - (410, 391), data: False |-- (76, 71), data: True |-- (156, 150), data: True |-- (178, 170), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:39:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:39:24]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.017312459224549 0.000000000000000 0.000000000000000 b -5.508656229612274 9.541272471119266 0.000000000000000 c 0.000000000000000 0.000000000000000 8.292421020000001 Atomic positions (fractional): 1 K 0.04748978935136 0.52374489467568 0.02338145056655 39.098 2 K 0.52374489467568 0.47625510532432 0.52338145056655 39.098 3 K 0.52374489467568 0.04748978935136 0.52338145056655 39.098 4 K 0.47625510532432 0.95251021064864 0.02338145056655 39.098 5 K 0.47625510532432 0.52374489467568 0.02338145056655 39.098 6 K 0.95251021064864 0.47625510532432 0.52338145056655 39.098 7 K 0.14966558871523 0.29933117743046 0.70619426075295 39.098 8 K 0.29933117743046 0.14966558871523 0.20619426075295 39.098 9 K 0.85033441128477 0.14966558871523 0.20619426075295 39.098 10 K 0.14966558871523 0.85033441128477 0.70619426075295 39.098 11 K 0.70066882256954 0.85033441128477 0.70619426075295 39.098 12 K 0.85033441128477 0.70066882256954 0.20619426075295 39.098 13 Cd 0.33333333333333 0.66666666666667 0.40251531361562 112.411 14 Cd 0.66666666666667 0.33333333333333 0.90251531361562 112.411 15 Te 0.19096465946414 0.38192931892828 0.29839906567420 127.600 16 Te 0.38192931892828 0.19096465946414 0.79839906567420 127.600 17 Te 0.80903534053586 0.19096465946414 0.79839906567420 127.600 18 Te 0.19096465946414 0.80903534053586 0.29839906567420 127.600 19 Te 0.61807068107172 0.80903534053586 0.29839906567420 127.600 20 Te 0.80903534053586 0.61807068107172 0.79839906567420 127.600 21 Te 0.33333333333333 0.66666666666667 0.74804037540325 127.600 22 Te 0.66666666666667 0.33333333333333 0.24804037540325 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.017312459224549 0.000000000000000 0.000000000000000 b -5.508656229612274 9.541272471119266 0.000000000000000 c 0.000000000000000 0.000000000000000 16.584842040000002 Atomic positions (fractional): 1 K 0.04748978935136 0.52374489467568 0.01169072528328 39.098 > 1 2 K 0.04748978935136 0.52374489467568 0.51169072528328 39.098 > 1 3 K 0.52374489467568 0.47625510532432 0.26169072528328 39.098 > 3 4 K 0.52374489467568 0.47625510532432 0.76169072528328 39.098 > 3 5 K 0.52374489467568 0.04748978935136 0.26169072528328 39.098 > 5 6 K 0.52374489467568 0.04748978935136 0.76169072528328 39.098 > 5 7 K 0.47625510532432 0.95251021064864 0.01169072528328 39.098 > 7 8 K 0.47625510532432 0.95251021064864 0.51169072528328 39.098 > 7 9 K 0.47625510532432 0.52374489467568 0.01169072528328 39.098 > 9 10 K 0.47625510532432 0.52374489467568 0.51169072528328 39.098 > 9 11 K 0.95251021064864 0.47625510532432 0.26169072528328 39.098 > 11 12 K 0.95251021064864 0.47625510532432 0.76169072528328 39.098 > 11 13 K 0.14966558871523 0.29933117743046 0.35309713037648 39.098 > 13 14 K 0.14966558871523 0.29933117743046 0.85309713037648 39.098 > 13 15 K 0.29933117743046 0.14966558871523 0.10309713037648 39.098 > 15 16 K 0.29933117743046 0.14966558871523 0.60309713037648 39.098 > 15 17 K 0.85033441128477 0.14966558871523 0.10309713037648 39.098 > 17 18 K 0.85033441128477 0.14966558871523 0.60309713037648 39.098 > 17 19 K 0.14966558871523 0.85033441128477 0.35309713037648 39.098 > 19 20 K 0.14966558871523 0.85033441128477 0.85309713037648 39.098 > 19 21 K 0.70066882256954 0.85033441128477 0.35309713037648 39.098 > 21 22 K 0.70066882256954 0.85033441128477 0.85309713037648 39.098 > 21 23 K 0.85033441128477 0.70066882256954 0.10309713037648 39.098 > 23 24 K 0.85033441128477 0.70066882256954 0.60309713037648 39.098 > 23 25 Cd 0.33333333333333 0.66666666666667 0.20125765680781 112.411 > 25 26 Cd 0.33333333333333 0.66666666666667 0.70125765680781 112.411 > 25 27 Cd 0.66666666666667 0.33333333333333 0.45125765680781 112.411 > 27 28 Cd 0.66666666666667 0.33333333333333 0.95125765680781 112.411 > 27 29 Te 0.19096465946414 0.38192931892828 0.14919953283710 127.600 > 29 30 Te 0.19096465946414 0.38192931892828 0.64919953283710 127.600 > 29 31 Te 0.38192931892828 0.19096465946414 0.39919953283710 127.600 > 31 32 Te 0.38192931892828 0.19096465946414 0.89919953283710 127.600 > 31 33 Te 0.80903534053586 0.19096465946414 0.39919953283710 127.600 > 33 34 Te 0.80903534053586 0.19096465946414 0.89919953283710 127.600 > 33 35 Te 0.19096465946414 0.80903534053586 0.14919953283710 127.600 > 35 36 Te 0.19096465946414 0.80903534053586 0.64919953283710 127.600 > 35 37 Te 0.61807068107172 0.80903534053586 0.14919953283710 127.600 > 37 38 Te 0.61807068107172 0.80903534053586 0.64919953283710 127.600 > 37 39 Te 0.80903534053586 0.61807068107172 0.39919953283710 127.600 > 39 40 Te 0.80903534053586 0.61807068107172 0.89919953283710 127.600 > 39 41 Te 0.33333333333333 0.66666666666667 0.37402018770163 127.600 > 41 42 Te 0.33333333333333 0.66666666666667 0.87402018770163 127.600 > 41 43 Te 0.66666666666667 0.33333333333333 0.12402018770163 127.600 > 43 44 Te 0.66666666666667 0.33333333333333 0.62402018770163 127.600 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4639280 0.0000000 0.0000000 0.0000000 4.4639280 0.0000000 0.0000000 0.0000000 4.7588700 -------------------------- Born effective charges -------------------------- 1 K 1.2185993 0.2947382 0.1817022 0.2947382 0.8782650 0.1049058 0.0426410 0.0246188 1.1788989 2 K 1.2185993 -0.2947382 0.1817022 -0.2947382 0.8782650 -0.1049058 0.0426410 -0.0246188 1.1788989 3 K 0.7080978 0.0000000 0.0000000 0.0000000 1.3887665 0.2098116 0.0000000 0.0492376 1.1788989 4 K 0.7080978 0.0000000 -0.0000000 0.0000000 1.3887665 -0.2098116 0.0000000 -0.0492376 1.1788989 5 K 1.2185993 -0.2947382 -0.1817022 -0.2947382 0.8782650 0.1049058 -0.0426410 0.0246188 1.1788989 6 K 1.2185993 0.2947382 -0.1817022 0.2947382 0.8782650 -0.1049058 -0.0426410 -0.0246188 1.1788989 7 K 1.3050096 -0.0000000 -0.0000000 0.0000000 0.8589116 -0.0857962 0.0000000 -0.2110350 0.9974386 8 K 0.9704361 -0.1931661 -0.0743017 -0.1931661 1.1934851 -0.0428981 -0.1827617 -0.1055175 0.9974386 9 K 0.9704361 0.1931661 0.0743017 0.1931661 1.1934851 -0.0428981 0.1827617 -0.1055175 0.9974386 10 K 0.9704361 0.1931661 -0.0743017 0.1931661 1.1934851 0.0428981 -0.1827617 0.1055175 0.9974386 11 K 0.9704361 -0.1931661 0.0743017 -0.1931661 1.1934851 0.0428981 0.1827617 0.1055175 0.9974386 12 K 1.3050096 -0.0000000 0.0000000 0.0000000 0.8589116 0.0857962 0.0000000 0.2110350 0.9974386 13 Cd 1.6484512 -0.0000000 0.0000000 0.0000000 1.6484512 0.0000000 0.0000000 -0.0000000 1.7809530 14 Cd 1.6484512 -0.0000000 0.0000000 0.0000000 1.6484512 0.0000000 0.0000000 -0.0000000 1.7809530 15 Te -1.9638201 -0.0000000 -0.0000000 0.0000000 -2.2650914 -0.2753783 0.0000000 -0.2460170 -1.9183212 16 Te -2.1897736 -0.1304543 -0.2384846 -0.1304543 -2.0391379 -0.1376892 -0.2130570 -0.1230085 -1.9183212 17 Te -2.1897736 0.1304543 0.2384846 0.1304543 -2.0391379 -0.1376892 0.2130570 -0.1230085 -1.9183212 18 Te -2.1897736 0.1304543 -0.2384846 0.1304543 -2.0391379 0.1376892 -0.2130570 0.1230085 -1.9183212 19 Te -2.1897736 -0.1304543 0.2384846 -0.1304543 -2.0391379 0.1376892 0.2130570 0.1230085 -1.9183212 20 Te -1.9638201 -0.0000000 0.0000000 0.0000000 -2.2650914 0.2753783 0.0000000 0.2460170 -1.9183212 21 Te -1.6962622 -0.0000000 0.0000000 0.0000000 -1.6962622 0.0000000 0.0000000 -0.0000000 -2.5550019 22 Te -1.6962622 -0.0000000 0.0000000 0.0000000 -1.6962622 0.0000000 0.0000000 -0.0000000 -2.5550019 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, 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: 0.00000001 (xyx) 0.00000001 (xyx) 0.00000001 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) 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 03:39:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:39:29]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.017312459224549 0.000000000000000 0.000000000000000 b -5.508656229612274 9.541272471119266 0.000000000000000 c 0.000000000000000 0.000000000000000 8.292421020000001 Atomic positions (fractional): 1 K 0.04748978935136 0.52374489467568 0.02338145056655 39.098 2 K 0.52374489467568 0.47625510532432 0.52338145056655 39.098 3 K 0.52374489467568 0.04748978935136 0.52338145056655 39.098 4 K 0.47625510532432 0.95251021064864 0.02338145056655 39.098 5 K 0.47625510532432 0.52374489467568 0.02338145056655 39.098 6 K 0.95251021064864 0.47625510532432 0.52338145056655 39.098 7 K 0.14966558871523 0.29933117743046 0.70619426075295 39.098 8 K 0.29933117743046 0.14966558871523 0.20619426075295 39.098 9 K 0.85033441128477 0.14966558871523 0.20619426075295 39.098 10 K 0.14966558871523 0.85033441128477 0.70619426075295 39.098 11 K 0.70066882256954 0.85033441128477 0.70619426075295 39.098 12 K 0.85033441128477 0.70066882256954 0.20619426075295 39.098 13 Cd 0.33333333333333 0.66666666666667 0.40251531361562 112.411 14 Cd 0.66666666666667 0.33333333333333 0.90251531361562 112.411 15 Te 0.19096465946414 0.38192931892828 0.29839906567420 127.600 16 Te 0.38192931892828 0.19096465946414 0.79839906567420 127.600 17 Te 0.80903534053586 0.19096465946414 0.79839906567420 127.600 18 Te 0.19096465946414 0.80903534053586 0.29839906567420 127.600 19 Te 0.61807068107172 0.80903534053586 0.29839906567420 127.600 20 Te 0.80903534053586 0.61807068107172 0.79839906567420 127.600 21 Te 0.33333333333333 0.66666666666667 0.74804037540325 127.600 22 Te 0.66666666666667 0.33333333333333 0.24804037540325 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.017312459224549 0.000000000000000 0.000000000000000 b -5.508656229612274 9.541272471119266 0.000000000000000 c 0.000000000000000 0.000000000000000 16.584842040000002 Atomic positions (fractional): 1 K 0.04748978935136 0.52374489467568 0.01169072528328 39.098 > 1 2 K 0.04748978935136 0.52374489467568 0.51169072528328 39.098 > 1 3 K 0.52374489467568 0.47625510532432 0.26169072528328 39.098 > 3 4 K 0.52374489467568 0.47625510532432 0.76169072528328 39.098 > 3 5 K 0.52374489467568 0.04748978935136 0.26169072528328 39.098 > 5 6 K 0.52374489467568 0.04748978935136 0.76169072528328 39.098 > 5 7 K 0.47625510532432 0.95251021064864 0.01169072528328 39.098 > 7 8 K 0.47625510532432 0.95251021064864 0.51169072528328 39.098 > 7 9 K 0.47625510532432 0.52374489467568 0.01169072528328 39.098 > 9 10 K 0.47625510532432 0.52374489467568 0.51169072528328 39.098 > 9 11 K 0.95251021064864 0.47625510532432 0.26169072528328 39.098 > 11 12 K 0.95251021064864 0.47625510532432 0.76169072528328 39.098 > 11 13 K 0.14966558871523 0.29933117743046 0.35309713037648 39.098 > 13 14 K 0.14966558871523 0.29933117743046 0.85309713037648 39.098 > 13 15 K 0.29933117743046 0.14966558871523 0.10309713037648 39.098 > 15 16 K 0.29933117743046 0.14966558871523 0.60309713037648 39.098 > 15 17 K 0.85033441128477 0.14966558871523 0.10309713037648 39.098 > 17 18 K 0.85033441128477 0.14966558871523 0.60309713037648 39.098 > 17 19 K 0.14966558871523 0.85033441128477 0.35309713037648 39.098 > 19 20 K 0.14966558871523 0.85033441128477 0.85309713037648 39.098 > 19 21 K 0.70066882256954 0.85033441128477 0.35309713037648 39.098 > 21 22 K 0.70066882256954 0.85033441128477 0.85309713037648 39.098 > 21 23 K 0.85033441128477 0.70066882256954 0.10309713037648 39.098 > 23 24 K 0.85033441128477 0.70066882256954 0.60309713037648 39.098 > 23 25 Cd 0.33333333333333 0.66666666666667 0.20125765680781 112.411 > 25 26 Cd 0.33333333333333 0.66666666666667 0.70125765680781 112.411 > 25 27 Cd 0.66666666666667 0.33333333333333 0.45125765680781 112.411 > 27 28 Cd 0.66666666666667 0.33333333333333 0.95125765680781 112.411 > 27 29 Te 0.19096465946414 0.38192931892828 0.14919953283710 127.600 > 29 30 Te 0.19096465946414 0.38192931892828 0.64919953283710 127.600 > 29 31 Te 0.38192931892828 0.19096465946414 0.39919953283710 127.600 > 31 32 Te 0.38192931892828 0.19096465946414 0.89919953283710 127.600 > 31 33 Te 0.80903534053586 0.19096465946414 0.39919953283710 127.600 > 33 34 Te 0.80903534053586 0.19096465946414 0.89919953283710 127.600 > 33 35 Te 0.19096465946414 0.80903534053586 0.14919953283710 127.600 > 35 36 Te 0.19096465946414 0.80903534053586 0.64919953283710 127.600 > 35 37 Te 0.61807068107172 0.80903534053586 0.14919953283710 127.600 > 37 38 Te 0.61807068107172 0.80903534053586 0.64919953283710 127.600 > 37 39 Te 0.80903534053586 0.61807068107172 0.39919953283710 127.600 > 39 40 Te 0.80903534053586 0.61807068107172 0.89919953283710 127.600 > 39 41 Te 0.33333333333333 0.66666666666667 0.37402018770163 127.600 > 41 42 Te 0.33333333333333 0.66666666666667 0.87402018770163 127.600 > 41 43 Te 0.66666666666667 0.33333333333333 0.12402018770163 127.600 > 43 44 Te 0.66666666666667 0.33333333333333 0.62402018770163 127.600 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4639280 0.0000000 0.0000000 0.0000000 4.4639280 0.0000000 0.0000000 0.0000000 4.7588700 -------------------------- Born effective charges -------------------------- 1 K 1.2185993 0.2947382 0.1817022 0.2947382 0.8782650 0.1049058 0.0426410 0.0246188 1.1788989 2 K 1.2185993 -0.2947382 0.1817022 -0.2947382 0.8782650 -0.1049058 0.0426410 -0.0246188 1.1788989 3 K 0.7080978 0.0000000 0.0000000 0.0000000 1.3887665 0.2098116 0.0000000 0.0492376 1.1788989 4 K 0.7080978 0.0000000 -0.0000000 0.0000000 1.3887665 -0.2098116 0.0000000 -0.0492376 1.1788989 5 K 1.2185993 -0.2947382 -0.1817022 -0.2947382 0.8782650 0.1049058 -0.0426410 0.0246188 1.1788989 6 K 1.2185993 0.2947382 -0.1817022 0.2947382 0.8782650 -0.1049058 -0.0426410 -0.0246188 1.1788989 7 K 1.3050096 -0.0000000 -0.0000000 0.0000000 0.8589116 -0.0857962 0.0000000 -0.2110350 0.9974386 8 K 0.9704361 -0.1931661 -0.0743017 -0.1931661 1.1934851 -0.0428981 -0.1827617 -0.1055175 0.9974386 9 K 0.9704361 0.1931661 0.0743017 0.1931661 1.1934851 -0.0428981 0.1827617 -0.1055175 0.9974386 10 K 0.9704361 0.1931661 -0.0743017 0.1931661 1.1934851 0.0428981 -0.1827617 0.1055175 0.9974386 11 K 0.9704361 -0.1931661 0.0743017 -0.1931661 1.1934851 0.0428981 0.1827617 0.1055175 0.9974386 12 K 1.3050096 -0.0000000 0.0000000 0.0000000 0.8589116 0.0857962 0.0000000 0.2110350 0.9974386 13 Cd 1.6484512 -0.0000000 0.0000000 0.0000000 1.6484512 0.0000000 0.0000000 -0.0000000 1.7809530 14 Cd 1.6484512 -0.0000000 0.0000000 0.0000000 1.6484512 0.0000000 0.0000000 -0.0000000 1.7809530 15 Te -1.9638201 -0.0000000 -0.0000000 0.0000000 -2.2650914 -0.2753783 0.0000000 -0.2460170 -1.9183212 16 Te -2.1897736 -0.1304543 -0.2384846 -0.1304543 -2.0391379 -0.1376892 -0.2130570 -0.1230085 -1.9183212 17 Te -2.1897736 0.1304543 0.2384846 0.1304543 -2.0391379 -0.1376892 0.2130570 -0.1230085 -1.9183212 18 Te -2.1897736 0.1304543 -0.2384846 0.1304543 -2.0391379 0.1376892 -0.2130570 0.1230085 -1.9183212 19 Te -2.1897736 -0.1304543 0.2384846 -0.1304543 -2.0391379 0.1376892 0.2130570 0.1230085 -1.9183212 20 Te -1.9638201 -0.0000000 0.0000000 0.0000000 -2.2650914 0.2753783 0.0000000 0.2460170 -1.9183212 21 Te -1.6962622 -0.0000000 0.0000000 0.0000000 -1.6962622 0.0000000 0.0000000 -0.0000000 -2.5550019 22 Te -1.6962622 -0.0000000 0.0000000 0.0000000 -1.6962622 0.0000000 0.0000000 -0.0000000 -2.5550019 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xyx) 0.00000001 (xyx) 0.00000001 (xxy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 283, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.068 ( 0.000 -0.000 0.000) 0.000 1.068 ( 0.000 -0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.287 ( 0.000 0.000 -0.000) 0.000 1.287 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 -0.000) 0.000 1.385 ( 0.000 0.000 -0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 -0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.609 ( -0.000 -0.000 -0.000) 0.000 1.609 ( 0.000 0.000 -0.000) 0.000 1.616 ( 0.000 -0.000 0.000) 0.000 1.877 ( 0.000 0.000 -0.000) 0.000 1.908 ( 0.000 0.000 -0.000) 0.000 2.068 ( 0.000 0.000 -0.000) 0.000 2.068 ( -0.000 -0.000 -0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 -0.000) 0.000 2.256 ( -0.000 -0.000 0.000) 0.000 2.256 ( -0.000 0.000 0.000) 0.000 2.360 ( -0.000 0.000 0.000) 0.000 2.420 ( 0.000 0.000 -0.000) 0.000 2.420 ( 0.000 -0.000 -0.000) 0.000 2.421 ( -0.000 -0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 -0.000 -0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.715 ( 0.000 -0.000 0.000) 0.000 2.722 ( 0.000 -0.000 0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 2.799 ( 0.000 0.000 -0.000) 0.000 2.838 ( 0.000 0.000 -0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 2.927 ( 0.000 -0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.009 ( -0.000 0.000 -0.000) 0.000 3.087 ( 0.000 -0.000 -0.000) 0.000 3.169 ( 0.000 0.000 0.000) 0.000 3.169 ( 0.000 0.000 0.000) 0.000 3.187 ( 0.000 -0.000 0.000) 0.000 3.223 ( -0.000 0.000 0.000) 0.000 3.340 ( 0.000 -0.000 0.000) 0.000 3.340 ( 0.000 0.000 -0.000) 0.000 3.489 ( -0.000 -0.000 -0.000) 0.000 3.489 ( 0.000 -0.000 0.000) 0.000 3.577 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.788 ( -0.000 0.000 -0.000) 0.000 3.827 ( -0.000 0.000 0.000) 0.000 3.827 ( -0.000 0.000 0.000) 0.000 3.891 ( 0.000 -0.000 0.000) 0.000 4.067 ( 0.000 0.000 -0.000) 0.000 4.161 ( -0.000 0.000 -0.000) 0.000 4.220 ( -0.000 0.000 0.000) 0.000 4.220 ( -0.000 0.000 -0.000) 0.000 4.223 ( 0.000 0.000 0.000) 0.000 4.223 ( 0.000 -0.000 -0.000) 0.000 4.260 ( 0.000 0.000 -0.000) 0.000 4.387 ( 0.000 -0.000 -0.000) 0.000 4.387 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 12.909 7.453 0.000) 14.906 0.327 ( 12.970 7.488 0.000) 14.977 0.646 ( 25.195 14.546 0.000) 29.092 1.030 ( -3.465 -2.000 0.000) 4.001 1.129 ( 1.556 0.898 0.000) 1.797 1.186 ( -1.310 -0.756 0.000) 1.512 1.296 ( 0.147 0.085 0.000) 0.170 1.361 ( 3.948 2.279 0.000) 4.559 1.362 ( -0.228 -0.132 0.000) 0.264 1.394 ( 2.528 1.460 0.000) 2.919 1.397 ( -0.391 -0.226 0.000) 0.451 1.548 ( -1.312 -0.757 0.000) 1.515 1.587 ( 0.987 0.570 0.000) 1.140 1.622 ( 1.299 0.750 0.000) 1.500 1.668 ( 2.975 1.717 0.000) 3.435 1.707 ( 5.878 3.394 0.000) 6.788 1.868 ( -0.812 -0.469 0.000) 0.937 1.890 ( -1.150 -0.664 0.000) 1.328 2.045 ( -4.566 -2.636 0.000) 5.272 2.052 ( -4.088 -2.360 0.000) 4.720 2.069 ( -0.987 -0.570 0.000) 1.139 2.085 ( -0.148 -0.085 0.000) 0.171 2.235 ( -1.469 -0.848 0.000) 1.696 2.263 ( 0.407 0.235 0.000) 0.469 2.328 ( -4.429 -2.557 0.000) 5.114 2.372 ( -1.309 -0.756 0.000) 1.511 2.397 ( -1.545 -0.892 0.000) 1.784 2.410 ( -1.021 -0.589 0.000) 1.179 2.532 ( -0.101 -0.058 0.000) 0.116 2.590 ( -1.936 -1.118 0.000) 2.235 2.637 ( 0.264 0.152 0.000) 0.305 2.670 ( 1.111 0.641 0.000) 1.283 2.697 ( -3.675 -2.122 0.000) 4.244 2.723 ( -1.604 -0.926 0.000) 1.852 2.752 ( -1.452 -0.839 0.000) 1.677 2.757 ( -1.770 -1.022 0.000) 2.044 2.821 ( 3.973 2.294 0.000) 4.588 2.917 ( 1.415 0.817 0.000) 1.634 2.952 ( 0.946 0.546 0.000) 1.092 2.953 ( 1.665 0.962 0.000) 1.923 3.010 ( 0.189 0.109 0.000) 0.218 3.058 ( 2.843 1.641 0.000) 3.282 3.077 ( -0.918 -0.530 0.000) 1.060 3.171 ( -3.291 -1.900 0.000) 3.800 3.172 ( 0.299 0.172 0.000) 0.345 3.247 ( 4.846 2.798 0.000) 5.595 3.297 ( -1.945 -1.123 0.000) 2.246 3.304 ( -2.685 -1.550 0.000) 3.100 3.464 ( -1.985 -1.146 0.000) 2.292 3.500 ( 0.500 0.289 0.000) 0.577 3.529 ( -2.470 -1.426 0.000) 2.852 3.580 ( -1.163 -0.671 0.000) 1.343 3.621 ( 1.264 0.730 0.000) 1.459 3.753 ( -1.630 -0.941 0.000) 1.882 3.859 ( -0.176 -0.102 0.000) 0.203 3.864 ( 2.862 1.653 0.000) 3.305 3.898 ( 2.117 1.222 0.000) 2.445 4.070 ( 0.094 0.054 0.000) 0.109 4.124 ( -2.339 -1.350 0.000) 2.701 4.205 ( -0.730 -0.421 0.000) 0.843 4.222 ( 0.220 0.127 0.000) 0.253 4.285 ( 1.349 0.779 0.000) 1.558 4.297 ( 4.642 2.680 0.000) 5.360 4.366 ( -1.692 -0.977 0.000) 1.954 4.369 ( 1.820 1.051 0.000) 2.102 4.696 ( -2.181 -1.259 0.000) 2.518 ======================= Grid point 2 (3/20) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 8.722 5.036 0.000) 10.071 0.611 ( 9.728 5.617 0.000) 11.233 0.898 ( -6.663 -3.847 0.000) 7.694 0.987 ( -5.652 -3.263 0.000) 6.526 1.180 ( 15.048 8.688 0.000) 17.376 1.299 ( 3.821 2.206 0.000) 4.413 1.300 ( 0.680 0.392 0.000) 0.785 1.346 ( -1.630 -0.941 0.000) 1.882 1.402 ( 1.762 1.017 0.000) 2.035 1.413 ( 1.646 0.950 0.000) 1.901 1.512 ( -1.462 -0.844 0.000) 1.688 1.530 ( 4.772 2.755 0.000) 5.511 1.596 ( -0.961 -0.555 0.000) 1.110 1.700 ( 4.815 2.780 0.000) 5.560 1.702 ( -0.759 -0.438 0.000) 0.876 1.821 ( -0.101 -0.058 0.000) 0.116 1.839 ( -1.191 -0.688 0.000) 1.376 1.858 ( -2.167 -1.251 0.000) 2.503 1.929 ( -3.072 -1.773 0.000) 3.547 1.940 ( -0.107 -0.062 0.000) 0.123 2.024 ( -3.298 -1.904 0.000) 3.808 2.057 ( -2.321 -1.340 0.000) 2.680 2.212 ( 0.134 0.077 0.000) 0.154 2.245 ( -1.243 -0.718 0.000) 1.435 2.272 ( 0.293 0.169 0.000) 0.338 2.325 ( -2.619 -1.512 0.000) 3.025 2.362 ( -1.014 -0.585 0.000) 1.171 2.408 ( 1.183 0.683 0.000) 1.366 2.518 ( -0.725 -0.419 0.000) 0.837 2.546 ( -4.196 -2.422 0.000) 4.845 2.596 ( 1.666 0.962 0.000) 1.924 2.670 ( -0.470 -0.271 0.000) 0.543 2.683 ( 0.508 0.293 0.000) 0.586 2.703 ( -0.493 -0.285 0.000) 0.569 2.711 ( -1.750 -1.011 0.000) 2.021 2.753 ( 0.773 0.446 0.000) 0.893 2.892 ( 1.514 0.874 0.000) 1.748 2.933 ( 0.013 0.007 0.000) 0.015 2.945 ( -0.744 -0.429 0.000) 0.859 3.001 ( 1.190 0.687 0.000) 1.375 3.020 ( 0.615 0.355 0.000) 0.710 3.046 ( -0.807 -0.466 0.000) 0.932 3.094 ( -0.756 -0.436 0.000) 0.873 3.133 ( 1.135 0.655 0.000) 1.311 3.185 ( 0.478 0.276 0.000) 0.552 3.237 ( -2.205 -1.273 0.000) 2.546 3.244 ( -1.340 -0.773 0.000) 1.547 3.377 ( 4.628 2.672 0.000) 5.344 3.406 ( -2.092 -1.208 0.000) 2.416 3.473 ( -2.024 -1.169 0.000) 2.338 3.502 ( -0.306 -0.177 0.000) 0.354 3.566 ( -0.095 -0.055 0.000) 0.110 3.653 ( 1.121 0.647 0.000) 1.294 3.722 ( -0.823 -0.475 0.000) 0.951 3.837 ( -0.719 -0.415 0.000) 0.830 3.946 ( 3.222 1.860 0.000) 3.720 3.958 ( 1.811 1.046 0.000) 2.091 4.054 ( -1.494 -0.863 0.000) 1.726 4.065 ( -1.962 -1.133 0.000) 2.265 4.199 ( 0.109 0.063 0.000) 0.126 4.238 ( 1.174 0.678 0.000) 1.355 4.308 ( -0.249 -0.144 0.000) 0.287 4.315 ( -1.407 -0.812 0.000) 1.625 4.378 ( 1.308 0.755 0.000) 1.510 4.436 ( 3.215 1.856 0.000) 3.712 4.631 ( -2.543 -1.468 0.000) 2.937 ======================= Grid point 6 (4/20) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 6.482 11.227 0.000) 12.964 0.580 ( 7.727 13.383 0.000) 15.453 0.965 ( 2.589 4.484 0.000) 5.177 1.031 ( -4.162 -7.209 0.000) 8.324 1.060 ( 6.344 10.989 0.000) 12.689 1.159 ( -1.691 -2.929 0.000) 3.382 1.337 ( -0.605 -1.049 0.000) 1.211 1.371 ( 1.454 2.519 0.000) 2.908 1.403 ( 2.963 5.133 0.000) 5.927 1.453 ( 2.917 5.053 0.000) 5.834 1.493 ( 3.417 5.919 0.000) 6.835 1.528 ( -1.035 -1.792 0.000) 2.070 1.583 ( -0.369 -0.640 0.000) 0.738 1.616 ( 0.653 1.131 0.000) 1.306 1.762 ( 1.652 2.861 0.000) 3.303 1.795 ( 2.977 5.156 0.000) 5.954 1.858 ( -0.029 -0.050 0.000) 0.058 1.865 ( -0.867 -1.502 0.000) 1.734 1.933 ( -3.336 -5.778 0.000) 6.672 1.975 ( -2.887 -5.001 0.000) 5.774 2.044 ( -1.583 -2.741 0.000) 3.165 2.075 ( -0.893 -1.547 0.000) 1.787 2.207 ( -0.613 -1.061 0.000) 1.225 2.238 ( -3.078 -5.331 0.000) 6.156 2.276 ( 0.392 0.679 0.000) 0.784 2.316 ( -1.421 -2.462 0.000) 2.843 2.393 ( 0.637 1.104 0.000) 1.275 2.406 ( -0.589 -1.020 0.000) 1.178 2.532 ( -1.150 -1.992 0.000) 2.301 2.573 ( 1.281 2.218 0.000) 2.562 2.597 ( -2.062 -3.571 0.000) 4.123 2.630 ( -2.403 -4.163 0.000) 4.807 2.667 ( -0.532 -0.922 0.000) 1.064 2.701 ( -1.099 -1.903 0.000) 2.198 2.731 ( 1.283 2.222 0.000) 2.566 2.782 ( 0.841 1.457 0.000) 1.682 2.856 ( -0.342 -0.593 0.000) 0.685 2.934 ( 0.400 0.693 0.000) 0.800 2.947 ( 0.748 1.296 0.000) 1.496 2.993 ( 0.696 1.206 0.000) 1.392 3.030 ( 0.680 1.178 0.000) 1.361 3.039 ( -1.374 -2.381 0.000) 2.749 3.091 ( 0.431 0.746 0.000) 0.862 3.137 ( 0.348 0.604 0.000) 0.697 3.201 ( 0.457 0.792 0.000) 0.915 3.247 ( -2.051 -3.552 0.000) 4.102 3.276 ( -0.168 -0.291 0.000) 0.336 3.337 ( 2.751 4.764 0.000) 5.501 3.404 ( -1.576 -2.729 0.000) 3.152 3.498 ( -0.754 -1.307 0.000) 1.509 3.534 ( 0.781 1.352 0.000) 1.561 3.553 ( -0.737 -1.277 0.000) 1.475 3.627 ( 0.183 0.317 0.000) 0.366 3.712 ( -1.319 -2.284 0.000) 2.638 3.849 ( -0.143 -0.247 0.000) 0.286 3.899 ( 0.503 0.872 0.000) 1.007 3.971 ( 3.101 5.371 0.000) 6.202 4.027 ( -2.201 -3.813 0.000) 4.402 4.122 ( 0.362 0.627 0.000) 0.724 4.190 ( -0.457 -0.792 0.000) 0.915 4.236 ( 0.541 0.937 0.000) 1.081 4.304 ( 0.494 0.856 0.000) 0.988 4.328 ( -0.803 -1.391 0.000) 1.606 4.392 ( 0.595 1.030 0.000) 1.189 4.395 ( 2.748 4.760 0.000) 5.496 4.643 ( -2.101 -3.639 0.000) 4.202 ======================= Grid point 7 (5/20) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( -2.626 4.549 0.000) 5.253 0.823 ( 1.174 -2.034 0.000) 2.349 0.827 ( -6.116 10.593 0.000) 12.232 0.965 ( -0.546 0.946 0.000) 1.092 1.119 ( 5.763 -9.982 0.000) 11.527 1.264 ( -0.117 0.203 0.000) 0.235 1.327 ( 1.236 -2.140 0.000) 2.471 1.394 ( -1.617 2.800 0.000) 3.233 1.432 ( -0.091 0.158 0.000) 0.182 1.494 ( -1.630 2.824 0.000) 3.261 1.535 ( 0.273 -0.473 0.000) 0.546 1.590 ( -2.938 5.089 0.000) 5.876 1.614 ( -1.926 3.336 0.000) 3.852 1.649 ( 1.125 -1.948 0.000) 2.250 1.756 ( -0.463 0.802 0.000) 0.926 1.798 ( 1.104 -1.913 0.000) 2.208 1.857 ( -1.069 1.852 0.000) 2.138 1.869 ( -2.080 3.603 0.000) 4.160 1.906 ( 0.309 -0.536 0.000) 0.619 1.948 ( 1.365 -2.365 0.000) 2.731 1.949 ( 1.675 -2.901 0.000) 3.350 2.031 ( 0.489 -0.847 0.000) 0.978 2.184 ( 1.843 -3.193 0.000) 3.687 2.193 ( 1.095 -1.896 0.000) 2.189 2.287 ( -0.196 0.340 0.000) 0.392 2.287 ( -0.420 0.728 0.000) 0.840 2.387 ( -0.168 0.291 0.000) 0.336 2.419 ( -0.101 0.175 0.000) 0.203 2.506 ( -0.077 0.133 0.000) 0.154 2.530 ( -0.383 0.663 0.000) 0.765 2.591 ( 2.298 -3.980 0.000) 4.596 2.624 ( -0.353 0.612 0.000) 0.707 2.643 ( 1.093 -1.893 0.000) 2.186 2.670 ( 0.816 -1.414 0.000) 1.632 2.760 ( -1.621 2.807 0.000) 3.241 2.808 ( -1.397 2.420 0.000) 2.794 2.836 ( 1.815 -3.144 0.000) 3.630 2.943 ( -0.361 0.625 0.000) 0.722 2.967 ( 0.183 -0.316 0.000) 0.365 2.990 ( 0.055 -0.096 0.000) 0.111 3.018 ( 0.980 -1.698 0.000) 1.961 3.060 ( -2.347 4.066 0.000) 4.695 3.110 ( 0.111 -0.192 0.000) 0.221 3.133 ( 0.067 -0.115 0.000) 0.133 3.178 ( 1.804 -3.124 0.000) 3.608 3.238 ( -1.849 3.202 0.000) 3.697 3.268 ( -1.059 1.834 0.000) 2.117 3.344 ( 1.952 -3.380 0.000) 3.903 3.440 ( -1.135 1.966 0.000) 2.270 3.467 ( -0.748 1.295 0.000) 1.495 3.531 ( 1.629 -2.822 0.000) 3.259 3.552 ( -2.008 3.479 0.000) 4.017 3.644 ( 0.710 -1.230 0.000) 1.421 3.675 ( 1.694 -2.934 0.000) 3.388 3.850 ( -0.964 1.670 0.000) 1.928 3.919 ( 1.759 -3.047 0.000) 3.518 3.961 ( 0.450 -0.779 0.000) 0.900 4.074 ( -1.192 2.065 0.000) 2.385 4.094 ( -1.582 2.740 0.000) 3.163 4.185 ( 0.965 -1.671 0.000) 1.929 4.250 ( -0.060 0.103 0.000) 0.119 4.305 ( -0.389 0.673 0.000) 0.777 4.315 ( 0.007 -0.012 0.000) 0.014 4.400 ( -0.314 0.544 0.000) 0.628 4.476 ( -1.433 2.481 0.000) 2.865 4.578 ( 1.812 -3.138 0.000) 3.623 ======================= Grid point 31 (6/20) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( 0.000 0.000 13.163) 13.163 0.281 ( 0.000 -0.000 13.163) 13.163 0.453 ( 0.000 -0.000 21.249) 21.249 1.093 ( 0.000 0.000 0.500) 0.500 1.093 ( 0.000 0.000 0.500) 0.500 1.218 ( 0.000 -0.000 -2.355) 2.355 1.227 ( 0.000 0.000 -4.874) 4.874 1.227 ( 0.000 0.000 -4.874) 4.874 1.241 ( 0.000 0.000 -11.115) 11.115 1.241 ( 0.000 -0.000 -11.115) 11.115 1.416 ( 0.000 0.000 1.719) 1.719 1.460 ( 0.000 0.000 -8.514) 8.514 1.460 ( 0.000 0.000 -8.514) 8.514 1.605 ( 0.000 0.000 -1.149) 1.149 1.619 ( 0.000 0.000 -0.670) 0.670 1.619 ( 0.000 0.000 -0.670) 0.670 1.819 ( 0.000 -0.000 -5.477) 5.477 1.874 ( -0.000 0.000 -3.425) 3.425 2.097 ( 0.000 -0.000 1.424) 1.424 2.097 ( 0.000 0.000 1.424) 1.424 2.117 ( 0.000 0.000 -0.138) 0.138 2.117 ( 0.000 0.000 -0.138) 0.138 2.299 ( -0.000 0.000 4.149) 4.149 2.299 ( -0.000 0.000 4.149) 4.149 2.379 ( -0.000 0.000 -2.558) 2.558 2.435 ( 0.000 -0.000 1.216) 1.216 2.458 ( 0.000 0.000 3.052) 3.052 2.458 ( 0.000 -0.000 3.052) 3.052 2.552 ( 0.000 0.000 0.945) 0.945 2.670 ( 0.000 0.000 5.051) 5.051 2.670 ( 0.000 0.000 5.051) 5.051 2.695 ( -0.000 0.000 1.486) 1.486 2.695 ( 0.000 -0.000 1.486) 1.486 2.701 ( 0.000 0.000 -1.323) 1.323 2.724 ( -0.000 0.000 -2.897) 2.897 2.791 ( 0.000 0.000 -0.780) 0.780 2.791 ( -0.000 0.000 -0.780) 0.780 2.924 ( 0.000 -0.000 -0.182) 0.182 2.924 ( -0.000 0.000 -0.182) 0.182 2.981 ( -0.000 0.000 -7.440) 7.440 3.034 ( 0.000 -0.000 2.331) 2.331 3.034 ( 0.000 0.000 2.331) 2.331 3.060 ( 0.000 0.000 11.936) 11.936 3.175 ( 0.000 0.000 0.487) 0.487 3.175 ( 0.000 -0.000 0.487) 0.487 3.289 ( 0.000 0.000 2.934) 2.934 3.325 ( 0.000 -0.000 -1.520) 1.520 3.325 ( 0.000 0.000 -1.520) 1.520 3.429 ( 0.000 -0.000 -4.727) 4.727 3.429 ( 0.000 0.000 -4.727) 4.727 3.517 ( 0.000 0.000 0.325) 0.325 3.542 ( -0.000 0.000 -2.635) 2.635 3.722 ( 0.000 0.000 -0.257) 0.257 3.873 ( 0.000 0.000 5.321) 5.321 3.900 ( 0.000 -0.000 5.949) 5.949 3.900 ( 0.000 0.000 5.949) 5.949 4.082 ( -0.000 -0.000 1.428) 1.428 4.132 ( -0.000 0.000 -2.285) 2.285 4.210 ( 0.000 -0.000 -1.000) 1.000 4.210 ( 0.000 0.000 -1.000) 1.000 4.228 ( -0.000 0.000 0.530) 0.530 4.228 ( 0.000 0.000 0.530) 0.530 4.249 ( 0.000 -0.000 -1.117) 1.117 4.289 ( 0.000 -0.000 -1.010) 1.010 4.369 ( -0.000 0.000 -1.656) 1.656 4.369 ( -0.000 0.000 -1.656) 1.656 ======================= Grid point 32 (7/20) ======================= q-point: ( 0.20 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 8.941 5.162 7.326) 12.659 0.427 ( 9.648 5.570 8.207) 13.837 0.763 ( 17.691 10.214 8.708) 22.207 1.051 ( -3.733 -2.155 0.568) 4.348 1.118 ( -3.421 -1.975 -2.784) 4.833 1.151 ( 1.626 0.939 -3.647) 4.102 1.216 ( -0.231 -0.134 -7.860) 7.865 1.272 ( 1.819 1.050 -7.308) 7.604 1.279 ( 3.875 2.238 -6.299) 7.727 1.325 ( 5.660 3.268 -4.855) 8.142 1.392 ( -1.526 -0.881 0.210) 1.775 1.424 ( -1.990 -1.149 -8.335) 8.646 1.500 ( 2.956 1.707 -6.138) 7.024 1.630 ( 2.190 1.264 0.029) 2.529 1.656 ( 2.151 1.242 -1.436) 2.869 1.710 ( 6.063 3.500 -0.431) 7.014 1.788 ( -1.362 -0.786 -5.683) 5.897 1.853 ( -1.249 -0.721 -3.732) 4.001 2.069 ( -3.740 -2.159 1.268) 4.501 2.080 ( -3.788 -2.187 0.803) 4.447 2.097 ( -0.424 -0.245 1.546) 1.622 2.108 ( 0.068 0.039 1.195) 1.197 2.260 ( -2.330 -1.345 2.904) 3.959 2.295 ( -0.187 -0.108 3.452) 3.459 2.321 ( -1.759 -1.016 -0.979) 2.255 2.374 ( -4.853 -2.802 2.639) 6.194 2.424 ( -2.116 -1.221 2.339) 3.382 2.429 ( -1.330 -0.768 2.034) 2.548 2.561 ( 0.587 0.339 2.141) 2.246 2.609 ( -2.041 -1.178 1.755) 2.938 2.642 ( -2.893 -1.670 -0.069) 3.341 2.702 ( 0.317 0.183 2.561) 2.587 2.720 ( 1.297 0.749 2.460) 2.880 2.738 ( -1.860 -1.074 -0.581) 2.225 2.750 ( -0.986 -0.569 -0.074) 1.140 2.795 ( 1.912 1.104 2.657) 3.455 2.817 ( 3.902 2.253 -0.414) 4.525 2.928 ( -0.263 -0.152 0.404) 0.505 2.941 ( 1.303 0.752 -0.876) 1.741 2.975 ( -0.256 -0.148 -5.129) 5.137 3.030 ( -0.238 -0.137 1.866) 1.886 3.052 ( 0.271 0.156 7.660) 7.666 3.088 ( 2.734 1.578 2.848) 4.251 3.176 ( 0.106 0.061 0.291) 0.315 3.219 ( 0.519 0.300 0.230) 0.642 3.265 ( 0.596 0.344 2.326) 2.425 3.289 ( -2.592 -1.497 -1.428) 3.317 3.301 ( -1.127 -0.651 0.993) 1.637 3.415 ( -1.162 -0.671 -4.029) 4.247 3.447 ( 0.662 0.382 -4.148) 4.218 3.515 ( -1.641 -0.947 -2.740) 3.331 3.540 ( 1.334 0.770 -1.274) 1.999 3.645 ( -4.158 -2.401 1.424) 5.008 3.819 ( -2.942 -1.698 3.667) 4.998 3.925 ( 1.970 1.138 5.134) 5.615 3.934 ( 0.727 0.420 5.495) 5.559 3.973 ( -4.274 -2.467 5.602) 7.465 4.083 ( -0.040 -0.023 1.151) 1.152 4.104 ( -1.793 -1.035 -1.458) 2.533 4.202 ( -0.944 -0.545 -0.356) 1.147 4.215 ( 0.390 0.225 -0.708) 0.839 4.283 ( 1.575 0.910 -0.204) 1.830 4.302 ( 4.633 2.675 0.531) 5.375 4.343 ( 1.832 1.058 -2.404) 3.202 4.352 ( -1.387 -0.801 -1.292) 2.058 4.566 ( 4.157 2.400 -7.998) 9.328 ======================= Grid point 33 (8/20) ======================= q-point: ( 0.40 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 8.543 4.932 2.570) 10.193 0.669 ( 9.362 5.405 4.995) 11.909 0.912 ( -7.129 -4.116 0.628) 8.256 0.915 ( -5.808 -3.353 -6.020) 9.012 1.121 ( 3.601 2.079 -7.982) 9.000 1.224 ( 0.669 0.386 -6.613) 6.658 1.273 ( 6.200 3.579 0.798) 7.203 1.317 ( 1.365 0.788 -7.594) 7.756 1.350 ( -1.209 -0.698 -0.729) 1.575 1.379 ( -1.624 -0.937 -9.329) 9.516 1.410 ( 5.135 2.965 -7.199) 9.326 1.459 ( 5.262 3.038 -0.965) 6.152 1.589 ( 3.532 2.039 0.488) 4.107 1.675 ( -1.022 -0.590 -1.552) 1.950 1.727 ( 5.385 3.109 1.536) 6.405 1.768 ( -0.022 -0.013 -5.472) 5.472 1.826 ( 0.649 0.375 0.795) 1.092 1.829 ( -1.854 -1.070 -2.681) 3.431 1.953 ( -4.119 -2.378 1.540) 4.999 1.984 ( -0.508 -0.294 2.726) 2.788 2.056 ( -3.164 -1.827 1.859) 4.099 2.061 ( -3.187 -1.840 -0.211) 3.686 2.225 ( -1.139 -0.658 0.641) 1.463 2.257 ( -1.348 -0.778 2.302) 2.779 2.296 ( 0.189 0.109 2.629) 2.638 2.346 ( 0.594 0.343 0.738) 1.007 2.383 ( -1.040 -0.600 1.896) 2.244 2.390 ( -0.624 -0.360 1.308) 1.494 2.529 ( -4.506 -2.601 -0.394) 5.218 2.541 ( -0.993 -0.573 1.958) 2.269 2.629 ( 1.887 1.090 1.476) 2.632 2.681 ( -0.459 -0.265 1.472) 1.564 2.721 ( -1.840 -1.062 1.803) 2.786 2.733 ( 0.939 0.542 -0.891) 1.403 2.758 ( 1.266 0.731 3.981) 4.241 2.794 ( -1.323 -0.764 4.835) 5.071 2.895 ( 1.906 1.100 0.309) 2.222 2.921 ( -0.110 -0.064 0.818) 0.828 2.963 ( -0.668 -0.386 0.993) 1.257 2.984 ( 1.876 1.083 -1.592) 2.688 3.020 ( -0.755 -0.436 0.003) 0.872 3.055 ( 0.175 0.101 1.826) 1.837 3.137 ( 0.631 0.364 2.957) 3.045 3.173 ( -0.506 -0.292 -1.247) 1.376 3.184 ( -0.532 -0.307 3.070) 3.131 3.235 ( -1.007 -0.581 -0.643) 1.329 3.256 ( -1.394 -0.805 2.047) 2.604 3.366 ( 4.280 2.471 -0.619) 4.981 3.381 ( -1.179 -0.681 -2.239) 2.621 3.447 ( -1.529 -0.883 -2.996) 3.478 3.480 ( -0.605 -0.349 -2.052) 2.167 3.521 ( -1.503 -0.868 -1.009) 2.008 3.637 ( 1.908 1.102 -1.524) 2.679 3.757 ( -1.877 -1.084 0.813) 2.315 3.892 ( -1.144 -0.661 4.302) 4.500 3.972 ( 0.043 0.025 1.537) 1.538 3.983 ( 2.259 1.304 3.217) 4.142 4.069 ( -1.066 -0.616 1.372) 1.843 4.070 ( -0.549 -0.317 1.158) 1.321 4.192 ( 0.028 0.016 -0.673) 0.674 4.229 ( 0.698 0.403 -0.921) 1.224 4.308 ( -0.333 -0.192 0.056) 0.389 4.314 ( -0.554 -0.320 -0.081) 0.644 4.370 ( 0.904 0.522 -1.422) 1.765 4.416 ( 3.013 1.740 -1.212) 3.685 4.587 ( -0.757 -0.437 -3.711) 3.813 ======================= Grid point 37 (9/20) ======================= q-point: ( 0.20 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 5.448 9.437 2.532) 11.187 0.633 ( 6.650 11.518 4.556) 14.059 0.991 ( 2.729 4.727 -6.123) 8.203 1.005 ( -3.813 -6.605 -2.412) 7.999 1.028 ( 0.209 0.363 3.294) 3.321 1.139 ( -0.672 -1.164 -3.613) 3.855 1.256 ( 1.843 3.191 -5.965) 7.012 1.286 ( 0.015 0.026 -5.291) 5.292 1.340 ( 1.773 3.072 -6.138) 7.089 1.404 ( 2.587 4.480 -9.889) 11.161 1.454 ( 2.826 4.895 -4.140) 7.006 1.467 ( 2.992 5.182 -0.395) 5.997 1.541 ( 1.751 3.033 -1.932) 3.999 1.590 ( -0.561 -0.971 0.703) 1.324 1.745 ( -0.289 -0.500 -4.557) 4.593 1.760 ( 1.229 2.128 -2.970) 3.854 1.816 ( 2.524 4.373 -0.477) 5.071 1.847 ( 0.996 1.725 -1.861) 2.726 1.980 ( -2.989 -5.177 3.107) 6.737 2.000 ( -2.930 -5.075 1.425) 6.030 2.067 ( -1.907 -3.304 1.144) 3.983 2.091 ( -1.262 -2.186 0.300) 2.543 2.233 ( -0.536 -0.929 2.953) 3.142 2.259 ( -2.374 -4.113 1.029) 4.859 2.280 ( -0.482 -0.835 1.578) 1.849 2.340 ( -1.672 -2.896 2.384) 4.107 2.367 ( 1.179 2.041 0.584) 2.428 2.443 ( -0.261 -0.452 2.859) 2.906 2.549 ( -1.455 -2.521 1.616) 3.329 2.579 ( -0.877 -1.519 1.135) 2.089 2.619 ( -2.484 -4.303 -0.431) 4.987 2.625 ( 0.461 0.799 0.981) 1.346 2.718 ( -0.491 -0.850 3.290) 3.433 2.746 ( 0.196 0.339 1.311) 1.368 2.770 ( 0.788 1.365 2.115) 2.638 2.809 ( -0.077 -0.134 3.972) 3.975 2.851 ( 0.183 0.316 -0.209) 0.421 2.941 ( 1.048 1.815 -0.351) 2.125 2.958 ( 0.487 0.844 1.817) 2.062 2.974 ( -0.008 -0.014 -3.147) 3.147 3.024 ( 0.169 0.292 2.529) 2.551 3.065 ( -0.093 -0.162 3.169) 3.175 3.114 ( 0.105 0.181 0.728) 0.758 3.172 ( 0.617 1.069 1.259) 1.763 3.223 ( -0.870 -1.508 0.902) 1.960 3.247 ( -1.158 -2.006 0.060) 2.317 3.280 ( 0.252 0.436 0.945) 1.071 3.324 ( 1.584 2.744 -0.141) 3.171 3.370 ( -0.671 -1.162 -2.785) 3.091 3.464 ( -0.403 -0.699 -4.489) 4.561 3.513 ( 0.732 1.269 -2.670) 3.046 3.521 ( -1.393 -2.413 1.124) 3.004 3.608 ( 0.169 0.292 -1.668) 1.702 3.757 ( -2.107 -3.649 1.799) 4.581 3.902 ( -0.898 -1.556 4.386) 4.740 3.947 ( -0.119 -0.206 3.852) 3.860 3.999 ( 2.387 4.135 2.691) 5.481 4.035 ( -1.616 -2.799 1.124) 3.421 4.120 ( 0.556 0.962 0.048) 1.112 4.185 ( -0.445 -0.770 -0.453) 0.998 4.229 ( 0.423 0.732 -0.763) 1.138 4.305 ( 0.580 1.005 0.086) 1.163 4.324 ( -0.607 -1.051 -0.324) 1.256 4.366 ( 0.537 0.930 -2.442) 2.668 4.394 ( 2.652 4.593 -0.037) 5.303 4.584 ( -0.630 -1.092 -4.662) 4.829 ======================= Grid point 38 (10/20) ======================= q-point: ( 0.40 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -1.810 3.135 1.100) 3.783 0.811 ( 1.259 -2.181 -1.630) 3.000 0.880 ( -5.418 9.384 4.687) 11.806 0.937 ( -2.742 4.748 -4.292) 6.963 1.067 ( 2.845 -4.928 -10.264) 11.736 1.144 ( 5.431 -9.406 1.801) 11.010 1.273 ( -1.521 2.634 -8.874) 9.381 1.324 ( 0.942 -1.632 -11.993) 12.140 1.373 ( -1.512 2.618 -1.631) 3.435 1.449 ( -1.852 3.208 -8.065) 8.875 1.485 ( -1.429 2.474 -4.577) 5.396 1.540 ( 1.196 -2.071 0.641) 2.476 1.623 ( -2.575 4.460 2.664) 5.798 1.643 ( -0.586 1.016 -0.260) 1.201 1.735 ( 0.879 -1.522 -3.716) 4.110 1.751 ( 1.261 -2.183 -3.786) 4.548 1.858 ( -1.601 2.772 1.782) 3.664 1.869 ( -1.940 3.360 0.136) 3.882 1.926 ( 0.295 -0.512 1.339) 1.464 1.970 ( 1.460 -2.529 1.322) 3.206 1.977 ( 1.561 -2.704 1.502) 3.465 2.043 ( 0.433 -0.750 0.407) 0.956 2.202 ( 0.354 -0.613 1.533) 1.688 2.230 ( 1.067 -1.848 2.831) 3.545 2.290 ( 0.813 -1.408 1.341) 2.108 2.294 ( 0.242 -0.420 1.207) 1.300 2.411 ( -0.876 1.518 0.450) 1.810 2.429 ( -0.494 0.856 3.395) 3.536 2.502 ( -0.832 1.441 0.089) 1.667 2.536 ( 0.166 -0.288 1.549) 1.585 2.583 ( 2.666 -4.618 -0.104) 5.334 2.672 ( -0.471 0.815 2.731) 2.889 2.681 ( 0.761 -1.317 1.648) 2.242 2.748 ( 0.934 -1.617 4.332) 4.718 2.791 ( -1.076 1.863 2.121) 3.021 2.804 ( -1.451 2.513 1.090) 3.100 2.852 ( 1.508 -2.611 1.817) 3.520 2.954 ( -0.059 0.102 2.316) 2.319 2.966 ( -0.307 0.532 0.397) 0.731 2.994 ( 0.024 -0.041 -0.643) 0.645 3.013 ( -0.136 0.235 1.184) 1.215 3.083 ( -1.318 2.283 -0.050) 2.637 3.110 ( 0.747 -1.293 -0.124) 1.498 3.175 ( -0.072 0.125 2.266) 2.271 3.195 ( 1.283 -2.223 0.834) 2.699 3.233 ( -1.514 2.622 -0.251) 3.038 3.277 ( -0.833 1.442 1.633) 2.332 3.328 ( 1.526 -2.643 -0.697) 3.131 3.423 ( -0.780 1.351 -2.566) 3.003 3.430 ( -0.082 0.141 -2.504) 2.509 3.487 ( 1.103 -1.911 -1.214) 2.519 3.527 ( -2.050 3.551 -2.304) 4.704 3.640 ( 0.352 -0.610 -1.013) 1.234 3.696 ( 2.046 -3.543 -0.143) 4.094 3.890 ( -0.386 0.669 3.445) 3.530 3.935 ( 1.336 -2.314 1.823) 3.235 4.000 ( 0.070 -0.121 3.554) 3.557 4.083 ( -0.931 1.612 1.038) 2.131 4.100 ( -1.287 2.229 0.718) 2.673 4.180 ( 0.787 -1.363 -0.444) 1.635 4.237 ( -0.096 0.166 -1.174) 1.189 4.310 ( -0.375 0.649 0.429) 0.864 4.318 ( -0.062 0.107 0.216) 0.249 4.375 ( 0.065 -0.113 -2.458) 2.461 4.463 ( -1.592 2.757 -0.970) 3.328 4.552 ( 1.484 -2.570 -2.302) 3.755 ======================= Grid point 62 (11/20) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( -0.000 0.000 9.294) 9.294 0.510 ( -0.000 0.000 9.294) 9.294 0.827 ( 0.000 -0.000 15.349) 15.349 0.935 ( 0.000 0.000 -13.326) 13.326 0.935 ( 0.000 0.000 -13.326) 13.326 1.052 ( 0.000 0.000 -5.174) 5.174 1.052 ( 0.000 -0.000 -5.174) 5.174 1.158 ( 0.000 0.000 -3.605) 3.605 1.185 ( 0.000 0.000 -3.628) 3.628 1.185 ( -0.000 0.000 -3.628) 3.628 1.361 ( 0.000 0.000 1.388) 1.388 1.361 ( -0.000 0.000 1.388) 1.388 1.462 ( 0.000 -0.000 2.743) 2.743 1.566 ( 0.000 0.000 -4.314) 4.314 1.566 ( 0.000 -0.000 -4.314) 4.314 1.571 ( 0.000 0.000 -2.178) 2.178 1.708 ( 0.000 0.000 -4.241) 4.241 1.777 ( 0.000 -0.000 -5.580) 5.580 2.109 ( -0.000 0.000 -0.010) 0.010 2.109 ( 0.000 0.000 -0.010) 0.010 2.111 ( 0.000 -0.000 -0.338) 0.338 2.111 ( 0.000 -0.000 -0.338) 0.338 2.373 ( 0.000 -0.000 2.127) 2.127 2.399 ( 0.000 -0.000 5.128) 5.128 2.399 ( 0.000 0.000 5.128) 5.128 2.458 ( -0.000 0.000 0.680) 0.680 2.507 ( -0.000 -0.000 1.016) 1.016 2.507 ( -0.000 -0.000 1.016) 1.016 2.580 ( 0.000 0.000 1.757) 1.757 2.665 ( -0.000 0.000 -2.128) 2.128 2.677 ( 0.000 -0.000 -1.665) 1.665 2.723 ( 0.000 0.000 1.210) 1.210 2.723 ( 0.000 -0.000 1.210) 1.210 2.770 ( 0.000 0.000 -1.025) 1.025 2.770 ( 0.000 0.000 -1.025) 1.025 2.790 ( -0.000 0.000 5.899) 5.899 2.790 ( 0.000 0.000 5.899) 5.899 2.817 ( 0.000 -0.000 -8.543) 8.543 2.920 ( 0.000 -0.000 -0.452) 0.452 2.920 ( 0.000 -0.000 -0.452) 0.452 3.094 ( 0.000 0.000 3.394) 3.394 3.094 ( 0.000 -0.000 3.394) 3.394 3.182 ( 0.000 0.000 -0.046) 0.046 3.182 ( 0.000 0.000 -0.046) 0.046 3.286 ( -0.000 -0.000 -1.951) 1.951 3.286 ( -0.000 -0.000 -1.951) 1.951 3.286 ( -0.000 0.000 9.298) 9.298 3.325 ( 0.000 0.000 1.971) 1.971 3.334 ( 0.000 -0.000 -4.217) 4.217 3.334 ( 0.000 -0.000 -4.217) 4.217 3.514 ( 0.000 0.000 -0.750) 0.750 3.532 ( 0.000 -0.000 0.337) 0.337 3.732 ( -0.000 0.000 1.807) 1.807 3.909 ( 0.000 -0.000 -2.939) 2.939 4.025 ( 0.000 0.000 5.874) 5.874 4.025 ( 0.000 0.000 5.874) 5.874 4.121 ( 0.000 0.000 2.327) 2.327 4.123 ( -0.000 -0.000 2.503) 2.503 4.179 ( -0.000 -0.000 -2.067) 2.067 4.179 ( -0.000 0.000 -2.067) 2.067 4.216 ( 0.000 0.000 -2.022) 2.022 4.245 ( 0.000 -0.000 1.204) 1.204 4.245 ( 0.000 0.000 1.204) 1.204 4.256 ( 0.000 0.000 -2.279) 2.279 4.326 ( -0.000 -0.000 -2.439) 2.439 4.326 ( 0.000 0.000 -2.439) 2.439 ======================= Grid point 63 (12/20) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 4.090 2.361 8.224) 9.483 0.588 ( 5.778 3.336 6.795) 9.523 0.866 ( 0.606 0.350 1.176) 1.369 0.952 ( 0.722 0.417 -10.473) 10.506 0.976 ( 1.644 0.949 -11.596) 11.750 1.034 ( -0.791 -0.456 -6.098) 6.166 1.075 ( -1.825 -1.053 -6.317) 6.659 1.156 ( 8.543 4.932 2.150) 10.096 1.180 ( -0.681 -0.393 -4.212) 4.285 1.296 ( 6.189 3.573 -0.957) 7.211 1.313 ( -2.811 -1.623 0.405) 3.271 1.409 ( -3.066 -1.770 -0.080) 3.541 1.448 ( 6.311 3.644 1.371) 7.416 1.591 ( 1.130 0.652 -4.245) 4.441 1.625 ( 4.518 2.608 -0.088) 5.217 1.683 ( 6.907 3.988 -2.035) 8.231 1.691 ( -0.508 -0.294 -3.503) 3.552 1.756 ( -0.701 -0.405 -5.293) 5.355 2.084 ( -2.646 -1.527 0.167) 3.060 2.084 ( -2.020 -1.166 0.528) 2.392 2.108 ( -0.508 -0.293 -0.255) 0.639 2.109 ( -1.059 -0.611 -0.651) 1.385 2.325 ( -2.492 -1.439 3.143) 4.262 2.347 ( -2.316 -1.337 2.971) 3.997 2.385 ( -0.867 -0.501 4.694) 4.799 2.440 ( -4.319 -2.494 3.160) 5.904 2.468 ( -2.342 -1.352 1.342) 3.019 2.472 ( -0.714 -0.412 1.863) 2.038 2.598 ( 0.771 0.445 1.656) 1.881 2.628 ( -2.742 -1.583 -1.118) 3.358 2.647 ( -1.450 -0.837 1.199) 2.060 2.705 ( -2.279 -1.316 -3.205) 4.147 2.710 ( -0.878 -0.507 -0.269) 1.049 2.768 ( 1.442 0.833 1.287) 2.105 2.774 ( 1.251 0.722 -0.746) 1.626 2.813 ( 1.501 0.866 -1.098) 2.051 2.834 ( 2.482 1.433 3.704) 4.683 2.896 ( 3.934 2.271 -0.133) 4.545 2.928 ( 0.673 0.389 -0.427) 0.887 2.944 ( 1.662 0.960 0.071) 1.921 3.077 ( -1.503 -0.868 2.567) 3.098 3.132 ( 2.127 1.228 2.588) 3.568 3.173 ( -0.959 -0.554 -0.972) 1.473 3.202 ( -2.480 -1.432 2.146) 3.579 3.230 ( 1.002 0.578 2.594) 2.840 3.257 ( -1.785 -1.030 -1.116) 2.344 3.282 ( -0.576 -0.332 0.357) 0.755 3.331 ( -0.232 -0.134 -3.907) 3.916 3.340 ( 1.131 0.653 2.756) 3.050 3.374 ( 1.204 0.695 -2.347) 2.727 3.496 ( -0.997 -0.576 -1.092) 1.587 3.511 ( -0.472 -0.273 0.031) 0.546 3.670 ( -4.503 -2.600 1.645) 5.453 3.830 ( -5.000 -2.887 -3.076) 6.542 4.034 ( 0.769 0.444 5.186) 5.262 4.037 ( -0.313 -0.181 3.728) 3.746 4.057 ( -5.083 -2.935 2.543) 6.397 4.110 ( 0.050 0.029 3.005) 3.006 4.111 ( -0.540 -0.312 1.382) 1.517 4.189 ( -1.010 -0.583 -0.894) 1.469 4.193 ( 0.675 0.390 -1.356) 1.564 4.279 ( 1.522 0.879 -3.708) 4.103 4.281 ( 1.747 1.009 0.139) 2.022 4.320 ( -0.421 -0.243 -1.641) 1.711 4.322 ( 4.605 2.658 1.461) 5.514 4.442 ( 4.720 2.725 -4.671) 7.178 ======================= Grid point 64 (13/20) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 5.265 3.040 2.478) 6.565 0.744 ( 5.996 3.462 0.733) 6.962 0.816 ( -4.265 -2.463 -1.111) 5.049 0.917 ( -3.364 -1.942 1.663) 4.226 0.965 ( -0.628 -0.363 -6.384) 6.425 1.051 ( 1.480 0.855 -12.581) 12.696 1.087 ( 1.069 0.617 -15.585) 15.633 1.153 ( -1.108 -0.639 -2.614) 2.910 1.265 ( -0.820 -0.473 -2.515) 2.687 1.336 ( -2.305 -1.331 -1.569) 3.090 1.367 ( 5.154 2.975 2.370) 6.405 1.458 ( 5.384 3.108 -2.025) 6.538 1.592 ( 3.556 2.053 -1.280) 4.301 1.633 ( 2.501 1.444 -1.376) 3.199 1.692 ( 2.549 1.472 -0.781) 3.046 1.759 ( 5.353 3.090 1.832) 6.447 1.776 ( 0.196 0.113 -2.505) 2.515 1.831 ( 3.604 2.081 -0.688) 4.218 1.982 ( -4.137 -2.388 1.387) 4.974 2.026 ( -1.606 -0.927 1.621) 2.463 2.039 ( -3.540 -2.044 -1.473) 4.346 2.071 ( -2.537 -1.465 -0.244) 2.940 2.278 ( -2.011 -1.161 4.122) 4.731 2.312 ( -0.724 -0.418 2.831) 2.952 2.369 ( -0.297 -0.172 4.018) 4.032 2.371 ( 0.344 0.198 1.815) 1.858 2.424 ( -1.008 -0.582 1.668) 2.034 2.427 ( -2.888 -1.667 1.091) 3.509 2.543 ( -2.536 -1.464 1.665) 3.369 2.580 ( -1.021 -0.590 1.522) 1.926 2.627 ( -0.903 -0.521 -0.989) 1.437 2.685 ( -0.059 -0.034 -3.636) 3.636 2.715 ( 1.575 0.909 2.321) 2.949 2.789 ( -0.554 -0.320 2.545) 2.624 2.805 ( 1.285 0.742 0.710) 1.645 2.832 ( 0.054 0.031 -0.162) 0.173 2.902 ( 2.700 1.559 0.646) 3.184 2.955 ( 1.609 0.929 -0.765) 2.010 2.966 ( 1.158 0.669 1.482) 1.996 2.994 ( 2.784 1.608 1.928) 3.749 3.020 ( -2.951 -1.704 0.385) 3.429 3.104 ( -3.553 -2.052 2.690) 4.906 3.130 ( -1.804 -1.041 -2.979) 3.635 3.156 ( -0.672 -0.388 -0.920) 1.203 3.233 ( -0.214 -0.124 0.707) 0.749 3.256 ( 1.455 0.840 3.657) 4.024 3.286 ( -1.007 -0.582 0.930) 1.489 3.326 ( -0.146 -0.084 -3.072) 3.077 3.376 ( 2.750 1.588 1.318) 3.438 3.411 ( 1.714 0.990 -0.355) 2.011 3.454 ( -1.745 -1.008 0.701) 2.134 3.523 ( -2.060 -1.190 0.187) 2.386 3.594 ( 1.325 0.765 -2.158) 2.645 3.714 ( -4.065 -2.347 -4.738) 6.669 3.975 ( -1.609 -0.929 3.470) 3.936 4.010 ( -1.164 -0.672 1.697) 2.165 4.055 ( 0.678 0.392 3.515) 3.602 4.100 ( -0.268 -0.155 1.460) 1.492 4.129 ( 0.736 0.425 4.320) 4.403 4.175 ( -0.163 -0.094 -0.882) 0.901 4.202 ( 0.005 0.003 -1.623) 1.623 4.309 ( 0.718 0.414 -4.009) 4.094 4.310 ( 0.128 0.074 0.160) 0.218 4.313 ( 0.377 0.218 0.025) 0.436 4.414 ( 2.312 1.335 0.837) 2.798 4.509 ( 1.068 0.617 -3.730) 3.928 ======================= Grid point 68 (14/20) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 2.641 4.575 4.604) 7.007 0.715 ( 4.008 6.942 2.634) 8.437 0.838 ( -1.468 -2.542 -4.141) 5.076 0.949 ( -1.875 -3.248 -4.242) 5.662 1.007 ( 0.920 1.594 -12.357) 12.493 1.010 ( 0.608 1.053 -5.674) 5.803 1.114 ( 1.269 2.197 -12.320) 12.579 1.139 ( -0.597 -1.034 1.685) 2.065 1.263 ( 1.795 3.108 -2.565) 4.411 1.277 ( -1.704 -2.951 0.238) 3.416 1.432 ( 5.219 9.040 0.487) 10.449 1.446 ( 2.800 4.850 -1.473) 5.791 1.552 ( 2.441 4.227 1.022) 4.987 1.574 ( 0.534 0.925 -1.809) 2.101 1.656 ( -0.043 -0.074 -2.317) 2.318 1.692 ( 0.115 0.199 -3.163) 3.172 1.810 ( 3.328 5.765 -1.388) 6.800 1.815 ( 3.788 6.560 -0.490) 7.591 2.023 ( -2.439 -4.225 1.106) 5.002 2.025 ( -2.280 -3.950 1.474) 4.793 2.070 ( -2.074 -3.593 -0.593) 4.191 2.079 ( -1.588 -2.751 -1.163) 3.383 2.296 ( -1.064 -1.843 3.179) 3.825 2.305 ( -0.795 -1.377 3.294) 3.658 2.342 ( -1.651 -2.860 3.358) 4.710 2.393 ( -1.943 -3.365 2.204) 4.467 2.418 ( 0.681 1.179 3.513) 3.768 2.490 ( 0.058 0.101 1.278) 1.284 2.582 ( -1.836 -3.179 0.919) 3.785 2.594 ( -1.464 -2.536 -0.351) 2.949 2.621 ( -1.550 -2.684 0.888) 3.224 2.640 ( 1.229 2.128 1.172) 2.723 2.739 ( -0.145 -0.251 -1.336) 1.367 2.748 ( -0.568 -0.984 -0.471) 1.230 2.805 ( 0.776 1.345 0.564) 1.652 2.847 ( 1.187 2.057 -0.969) 2.565 2.888 ( 1.288 2.231 3.981) 4.742 2.920 ( 0.224 0.389 -1.234) 1.313 2.963 ( 2.016 3.492 1.725) 4.385 2.983 ( 1.058 1.833 0.815) 2.268 3.057 ( -0.850 -1.473 -0.180) 1.710 3.117 ( -1.089 -1.886 -0.363) 2.208 3.145 ( -1.840 -3.187 4.003) 5.438 3.185 ( 0.370 0.642 -1.157) 1.374 3.224 ( -0.417 -0.723 2.010) 2.177 3.254 ( -0.801 -1.387 0.770) 1.777 3.284 ( 0.381 0.660 -0.750) 1.070 3.316 ( 0.499 0.863 -1.664) 1.940 3.357 ( 0.754 1.306 2.115) 2.598 3.405 ( 0.614 1.063 -2.281) 2.590 3.487 ( -0.192 -0.333 0.572) 0.689 3.509 ( 0.390 0.676 -1.878) 2.034 3.587 ( -2.188 -3.790 0.325) 4.389 3.734 ( -3.150 -5.455 -3.965) 7.443 3.988 ( -1.443 -2.500 3.489) 4.528 4.011 ( -1.142 -1.978 2.113) 3.111 4.066 ( 1.192 2.065 3.511) 4.245 4.089 ( -0.192 -0.332 3.365) 3.387 4.135 ( 0.473 0.819 1.876) 2.101 4.174 ( -0.338 -0.585 -0.571) 0.885 4.206 ( 0.264 0.457 -1.408) 1.503 4.298 ( 0.519 0.899 -3.192) 3.357 4.310 ( 0.639 1.107 -0.553) 1.393 4.318 ( 0.060 0.104 -0.313) 0.336 4.400 ( 2.188 3.790 0.755) 4.441 4.493 ( 0.780 1.351 -3.972) 4.267 ======================= Grid point 69 (15/20) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -0.472 0.817 -4.561) 4.657 0.756 ( -0.159 0.275 3.123) 3.139 0.803 ( 0.347 -0.602 -2.870) 2.953 0.941 ( -0.202 0.350 -6.170) 6.184 0.971 ( -2.383 4.127 0.573) 4.800 1.043 ( 0.461 -0.798 -11.254) 11.292 1.118 ( -0.792 1.371 -10.256) 10.377 1.150 ( 0.464 -0.804 -1.514) 1.776 1.238 ( 2.157 -3.737 -1.597) 4.601 1.313 ( -2.781 4.817 -3.882) 6.783 1.484 ( -1.773 3.072 0.013) 3.547 1.524 ( 0.263 -0.456 -2.377) 2.434 1.595 ( -0.109 0.190 -3.286) 3.294 1.613 ( 0.331 -0.574 -2.920) 2.994 1.710 ( -0.056 0.097 1.256) 1.261 1.721 ( 0.854 -1.479 0.368) 1.747 1.870 ( -1.733 3.002 0.069) 3.467 1.883 ( -0.781 1.353 0.249) 1.583 1.961 ( -0.359 0.621 1.897) 2.028 1.989 ( 1.445 -2.503 0.833) 3.008 1.991 ( 1.178 -2.040 0.000) 2.355 2.036 ( 0.376 -0.651 -0.815) 1.108 2.260 ( -0.114 0.198 4.074) 4.081 2.290 ( 0.900 -1.559 3.091) 3.577 2.334 ( 1.131 -1.959 2.236) 3.180 2.335 ( 0.696 -1.205 2.111) 2.529 2.446 ( -1.512 2.619 2.510) 3.931 2.483 ( -1.529 2.649 1.467) 3.392 2.528 ( -0.217 0.376 2.016) 2.062 2.578 ( 0.004 -0.008 2.514) 2.514 2.581 ( 2.134 -3.696 -0.359) 4.283 2.687 ( -0.899 1.558 -1.362) 2.256 2.706 ( 0.866 -1.500 1.289) 2.159 2.754 ( 1.423 -2.464 -0.916) 2.989 2.813 ( -0.614 1.063 0.455) 1.309 2.859 ( 0.330 -0.572 -0.006) 0.661 2.910 ( -1.037 1.797 3.173) 3.791 2.970 ( 0.195 -0.337 1.005) 1.078 2.986 ( 0.235 -0.407 -1.780) 1.841 3.021 ( -1.069 1.851 2.412) 3.223 3.036 ( -0.881 1.526 1.851) 2.556 3.084 ( -0.420 0.727 1.636) 1.839 3.095 ( 0.920 -1.593 -1.250) 2.224 3.180 ( -1.093 1.894 -1.874) 2.880 3.212 ( 0.913 -1.581 1.778) 2.548 3.239 ( 1.442 -2.498 1.661) 3.328 3.296 ( -1.028 1.780 -0.585) 2.137 3.325 ( 0.065 -0.112 -0.682) 0.695 3.398 ( -0.089 0.155 1.060) 1.075 3.409 ( 0.607 -1.051 0.534) 1.325 3.484 ( -1.954 3.384 -1.162) 4.077 3.489 ( 0.650 -1.125 0.576) 1.421 3.594 ( 0.702 -1.216 -3.095) 3.398 3.641 ( 1.832 -3.173 -4.737) 5.988 3.963 ( -0.004 0.007 3.232) 3.232 3.983 ( 0.776 -1.345 2.266) 2.747 4.080 ( -0.835 1.446 3.512) 3.889 4.120 ( -0.704 1.219 0.975) 1.712 4.122 ( 0.353 -0.611 2.917) 3.001 4.169 ( 0.322 -0.558 -0.501) 0.816 4.211 ( -0.286 0.496 -1.127) 1.264 4.308 ( 0.170 -0.294 -3.819) 3.834 4.320 ( -0.324 0.562 0.298) 0.714 4.323 ( -0.206 0.357 0.235) 0.474 4.449 ( -1.064 1.844 -0.250) 2.144 4.500 ( 0.764 -1.324 -2.592) 3.009 ======================= Grid point 93 (16/20) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 0.000 0.000 -10.107) 10.107 0.686 ( 0.000 0.000 -10.107) 10.107 0.686 ( 0.000 0.000 10.107) 10.107 0.686 ( 0.000 -0.000 10.107) 10.107 1.055 ( 0.000 -0.000 -7.508) 7.508 1.055 ( 0.000 0.000 7.508) 7.508 1.069 ( 0.000 -0.000 -5.416) 5.416 1.069 ( 0.000 0.000 -5.416) 5.416 1.069 ( 0.000 0.000 5.416) 5.416 1.069 ( 0.000 0.000 5.416) 5.416 1.458 ( -0.000 -0.000 -6.020) 6.020 1.458 ( 0.000 -0.000 -6.020) 6.020 1.458 ( 0.000 0.000 6.020) 6.020 1.458 ( 0.000 -0.000 6.020) 6.020 1.519 ( 0.000 -0.000 -2.828) 2.828 1.519 ( -0.000 0.000 2.828) 2.828 1.687 ( 0.000 -0.000 -2.361) 2.361 1.687 ( 0.000 0.000 2.361) 2.361 2.107 ( 0.000 0.000 -0.005) 0.005 2.107 ( 0.000 0.000 -0.005) 0.005 2.107 ( 0.000 -0.000 0.005) 0.005 2.107 ( 0.000 0.000 0.005) 0.005 2.439 ( 0.000 0.000 -3.006) 3.006 2.439 ( 0.000 0.000 3.006) 3.006 2.485 ( -0.000 0.000 -3.046) 3.046 2.485 ( 0.000 0.000 -3.046) 3.046 2.485 ( 0.000 0.000 3.046) 3.046 2.485 ( 0.000 0.000 3.046) 3.046 2.620 ( 0.000 -0.000 -2.230) 2.230 2.620 ( -0.000 0.000 2.230) 2.230 2.683 ( 0.000 0.000 -3.379) 3.379 2.683 ( -0.000 -0.000 3.379) 3.379 2.746 ( 0.000 0.000 -1.184) 1.184 2.746 ( 0.000 0.000 -1.184) 1.184 2.746 ( 0.000 0.000 1.184) 1.184 2.746 ( -0.000 0.000 1.184) 1.184 2.887 ( 0.000 0.000 -3.257) 3.257 2.887 ( -0.000 0.000 -3.257) 3.257 2.887 ( 0.000 0.000 3.257) 3.257 2.887 ( 0.000 -0.000 3.257) 3.257 3.158 ( 0.000 -0.000 -2.539) 2.539 3.158 ( -0.000 -0.000 -2.539) 2.539 3.158 ( 0.000 0.000 2.539) 2.539 3.158 ( -0.000 -0.000 2.539) 2.539 3.274 ( 0.000 0.000 -1.364) 1.364 3.274 ( 0.000 -0.000 -1.364) 1.364 3.274 ( 0.000 0.000 1.364) 1.364 3.274 ( 0.000 0.000 1.364) 1.364 3.372 ( -0.000 0.000 -1.103) 1.103 3.372 ( 0.000 -0.000 1.103) 1.103 3.518 ( -0.000 -0.000 -1.549) 1.549 3.518 ( 0.000 -0.000 1.549) 1.549 3.807 ( -0.000 -0.000 -5.450) 5.450 3.807 ( 0.000 0.000 5.450) 5.450 4.122 ( 0.000 0.000 -3.754) 3.754 4.122 ( 0.000 -0.000 -3.754) 3.754 4.122 ( 0.000 -0.000 3.754) 3.754 4.122 ( 0.000 -0.000 3.754) 3.754 4.170 ( 0.000 0.000 -2.495) 2.495 4.170 ( 0.000 -0.000 2.495) 2.495 4.196 ( 0.000 -0.000 -3.709) 3.709 4.196 ( 0.000 -0.000 3.709) 3.709 4.278 ( -0.000 -0.000 -2.137) 2.137 4.278 ( 0.000 0.000 -2.137) 2.137 4.278 ( 0.000 0.000 2.137) 2.137 4.278 ( 0.000 0.000 2.137) 2.137 ======================= Grid point 95 (17/20) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 2.955 1.706 -9.008) 9.632 0.727 ( 2.955 1.706 9.008) 9.632 0.734 ( 2.993 1.728 -10.023) 10.602 0.734 ( 2.993 1.728 10.023) 10.602 0.940 ( -3.840 -2.217 -6.222) 7.640 0.940 ( -3.840 -2.217 6.222) 7.640 1.060 ( -0.482 -0.278 -5.809) 5.835 1.060 ( -0.482 -0.278 5.809) 5.835 1.245 ( 8.494 4.904 -3.804) 10.520 1.245 ( 8.494 4.904 3.804) 10.520 1.374 ( -4.112 -2.374 -3.313) 5.790 1.374 ( -4.112 -2.374 3.313) 5.790 1.512 ( 3.601 2.079 -3.774) 5.615 1.512 ( 3.601 2.079 3.774) 5.615 1.641 ( 6.852 3.956 -1.756) 8.104 1.641 ( 6.852 3.956 1.756) 8.104 1.671 ( -0.097 -0.056 -2.166) 2.169 1.671 ( -0.097 -0.056 2.166) 2.169 2.094 ( -1.877 -1.084 -0.743) 2.291 2.094 ( -1.877 -1.084 0.743) 2.291 2.096 ( -1.015 -0.586 -0.681) 1.355 2.096 ( -1.015 -0.586 0.681) 1.355 2.378 ( -2.785 -1.608 -0.806) 3.315 2.378 ( -2.785 -1.608 0.806) 3.315 2.460 ( -1.570 -0.906 -2.296) 2.926 2.460 ( -1.570 -0.906 2.296) 2.926 2.486 ( -1.747 -1.009 -1.033) 2.267 2.486 ( -1.747 -1.009 1.033) 2.267 2.628 ( -2.179 -1.258 -2.427) 3.496 2.628 ( -2.179 -1.258 2.427) 3.496 2.633 ( -0.157 -0.091 -1.763) 1.773 2.633 ( -0.157 -0.091 1.763) 1.773 2.736 ( 0.366 0.211 -2.198) 2.238 2.736 ( 0.366 0.211 2.198) 2.238 2.784 ( 1.645 0.950 -0.845) 2.079 2.784 ( 1.645 0.950 0.845) 2.079 2.905 ( 1.135 0.655 -2.399) 2.733 2.905 ( 1.135 0.655 2.399) 2.733 2.930 ( 2.873 1.659 -1.644) 3.702 2.930 ( 2.873 1.659 1.644) 3.702 3.131 ( -2.265 -1.308 -2.769) 3.809 3.131 ( -2.265 -1.308 2.769) 3.809 3.182 ( 0.321 0.185 -2.305) 2.335 3.182 ( 0.321 0.185 2.305) 2.335 3.268 ( -0.273 -0.158 -2.151) 2.174 3.268 ( -0.273 -0.158 2.151) 2.174 3.278 ( 1.021 0.589 -1.437) 1.858 3.278 ( 1.021 0.589 1.437) 1.858 3.361 ( -0.516 -0.298 -1.363) 1.488 3.361 ( -0.516 -0.298 1.363) 1.488 3.504 ( -0.520 -0.300 -1.487) 1.603 3.504 ( -0.520 -0.300 1.487) 1.603 3.735 ( -5.165 -2.982 -4.906) 7.723 3.735 ( -5.165 -2.982 4.906) 7.723 4.077 ( -2.886 -1.666 -0.538) 3.376 4.077 ( -2.886 -1.666 0.538) 3.376 4.113 ( -0.452 -0.261 -2.083) 2.147 4.113 ( -0.452 -0.261 2.083) 2.147 4.174 ( 0.082 0.047 -0.238) 0.256 4.174 ( 0.082 0.047 0.238) 0.256 4.196 ( 1.083 0.625 -4.520) 4.690 4.196 ( 1.083 0.625 4.520) 4.690 4.292 ( 0.966 0.558 -1.016) 1.509 4.292 ( 0.966 0.558 1.016) 1.509 4.366 ( 4.475 2.584 -2.950) 5.951 4.366 ( 4.475 2.584 2.950) 5.951 ======================= Grid point 97 (18/20) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 1.528 0.882 -9.828) 9.985 0.793 ( 1.528 0.882 9.828) 9.985 0.796 ( 1.954 1.128 -7.092) 7.443 0.796 ( 1.954 1.128 7.092) 7.443 0.874 ( -1.625 -0.938 -4.629) 4.994 0.874 ( -1.625 -0.938 4.629) 4.994 1.057 ( 0.190 0.110 -6.432) 6.436 1.057 ( 0.190 0.110 6.432) 6.436 1.287 ( -2.495 -1.440 -2.932) 4.111 1.287 ( -2.495 -1.440 2.932) 4.111 1.406 ( 3.165 1.827 -2.131) 4.231 1.406 ( 3.165 1.827 2.131) 4.231 1.595 ( 3.330 1.922 -1.771) 4.233 1.595 ( 3.330 1.922 1.771) 4.233 1.725 ( 2.994 1.729 -2.595) 4.323 1.725 ( 2.994 1.729 2.595) 4.323 1.800 ( 5.039 2.909 -2.090) 6.183 1.800 ( 5.039 2.909 2.090) 6.183 2.010 ( -3.642 -2.103 -1.418) 4.438 2.010 ( -3.642 -2.103 1.418) 4.438 2.055 ( -2.067 -1.194 -1.205) 2.674 2.055 ( -2.067 -1.194 1.205) 2.674 2.339 ( -0.618 -0.357 -0.913) 1.159 2.339 ( -0.618 -0.357 0.913) 1.159 2.416 ( -2.596 -1.499 -2.178) 3.705 2.416 ( -2.596 -1.499 2.178) 3.705 2.429 ( -0.700 -0.404 -1.467) 1.675 2.429 ( -0.700 -0.404 1.467) 1.675 2.599 ( -0.504 -0.291 -4.079) 4.120 2.599 ( -0.504 -0.291 4.079) 4.120 2.604 ( -1.232 -0.711 -1.143) 1.825 2.604 ( -1.232 -0.711 1.143) 1.825 2.774 ( 1.600 0.924 -2.892) 3.432 2.774 ( 1.600 0.924 2.892) 3.432 2.817 ( 0.877 0.507 -0.851) 1.323 2.817 ( 0.877 0.507 0.851) 1.323 2.933 ( 1.087 0.628 -1.799) 2.194 2.933 ( 1.087 0.628 1.799) 2.194 2.994 ( 1.957 1.130 -1.652) 2.799 2.994 ( 1.957 1.130 1.652) 2.799 3.062 ( -2.638 -1.523 -3.476) 4.622 3.062 ( -2.638 -1.523 3.476) 4.622 3.141 ( -2.202 -1.271 -0.991) 2.729 3.141 ( -2.202 -1.271 0.991) 2.729 3.267 ( 0.078 0.045 -2.548) 2.550 3.267 ( 0.078 0.045 2.548) 2.550 3.298 ( -0.127 -0.073 -0.843) 0.856 3.298 ( -0.127 -0.073 0.843) 0.856 3.398 ( 3.079 1.778 -1.696) 3.939 3.398 ( 3.079 1.778 1.696) 3.939 3.503 ( 0.182 0.105 -2.618) 2.626 3.503 ( 0.182 0.105 2.618) 2.626 3.607 ( -4.228 -2.441 -4.296) 6.504 3.607 ( -4.228 -2.441 4.296) 6.504 4.021 ( -1.396 -0.806 -0.904) 1.848 4.021 ( -1.396 -0.806 0.904) 1.848 4.107 ( -0.068 -0.039 -1.298) 1.300 4.107 ( -0.068 -0.039 1.298) 1.300 4.172 ( -0.116 -0.067 -0.996) 1.005 4.172 ( -0.116 -0.067 0.996) 1.005 4.222 ( 0.673 0.388 -4.614) 4.679 4.222 ( 0.673 0.388 4.614) 4.679 4.313 ( 0.545 0.314 -0.075) 0.633 4.313 ( 0.545 0.314 0.075) 0.633 4.446 ( 1.785 1.031 -2.398) 3.162 4.446 ( 1.785 1.031 2.398) 3.162 ======================= Grid point 105 (19/20) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 1.002 1.735 -6.528) 6.828 0.766 ( 1.002 1.735 6.528) 6.828 0.795 ( 1.727 2.991 -3.349) 4.811 0.795 ( 1.727 2.991 3.349) 4.811 0.873 ( -1.740 -3.013 -5.192) 6.250 0.873 ( -1.740 -3.013 5.192) 6.250 1.096 ( 1.529 2.648 -4.689) 5.598 1.096 ( 1.529 2.648 4.689) 5.598 1.268 ( -1.174 -2.033 -1.474) 2.771 1.268 ( -1.174 -2.033 1.474) 2.771 1.430 ( 3.303 5.722 -0.099) 6.607 1.430 ( 3.303 5.722 0.099) 6.607 1.558 ( 0.866 1.500 -0.001) 1.732 1.558 ( 0.866 1.500 0.001) 1.732 1.650 ( 1.139 1.972 -1.090) 2.525 1.650 ( 1.139 1.972 1.090) 2.525 1.801 ( 4.269 7.394 -0.435) 8.549 1.801 ( 4.269 7.394 0.435) 8.549 2.044 ( -1.951 -3.379 -0.206) 3.907 2.044 ( -1.951 -3.379 0.206) 3.907 2.057 ( -1.964 -3.401 -0.167) 3.931 2.057 ( -1.964 -3.401 0.167) 3.931 2.341 ( -0.810 -1.403 -0.186) 1.631 2.341 ( -0.810 -1.403 0.186) 1.631 2.401 ( -1.982 -3.432 -1.869) 4.382 2.401 ( -1.982 -3.432 1.869) 4.382 2.481 ( 0.119 0.207 -2.231) 2.243 2.481 ( 0.119 0.207 2.231) 2.243 2.581 ( -0.966 -1.673 -0.113) 1.935 2.581 ( -0.966 -1.673 0.113) 1.935 2.650 ( -0.271 -0.470 -1.032) 1.166 2.650 ( -0.271 -0.470 1.032) 1.166 2.724 ( 0.131 0.227 -0.802) 0.844 2.724 ( 0.131 0.227 0.802) 0.844 2.818 ( 0.758 1.312 -1.085) 1.864 2.818 ( 0.758 1.312 1.085) 1.864 2.925 ( 0.476 0.824 -0.504) 1.077 2.925 ( 0.476 0.824 0.504) 1.077 2.985 ( 1.959 3.394 -0.447) 3.944 2.985 ( 1.959 3.394 0.447) 3.944 3.081 ( -1.480 -2.563 -2.809) 4.080 3.081 ( -1.480 -2.563 2.809) 4.080 3.178 ( -0.863 -1.494 -0.293) 1.750 3.178 ( -0.863 -1.494 0.293) 1.750 3.261 ( -0.297 -0.515 -0.178) 0.621 3.261 ( -0.297 -0.515 0.178) 0.621 3.296 ( 0.271 0.470 -1.829) 1.908 3.296 ( 0.271 0.470 1.829) 1.908 3.368 ( 1.176 2.038 -0.561) 2.419 3.368 ( 1.176 2.038 0.561) 2.419 3.500 ( -0.021 -0.037 -0.093) 0.102 3.500 ( -0.021 -0.037 0.093) 0.102 3.634 ( -3.231 -5.595 -4.587) 7.924 3.634 ( -3.231 -5.595 4.587) 7.924 4.029 ( -1.274 -2.206 -0.528) 2.601 4.029 ( -1.274 -2.206 0.528) 2.601 4.116 ( 0.258 0.448 -0.722) 0.888 4.116 ( 0.258 0.448 0.722) 0.888 4.171 ( -0.191 -0.331 -0.433) 0.578 4.171 ( -0.191 -0.331 0.433) 0.578 4.216 ( 0.563 0.974 -4.040) 4.194 4.216 ( 0.563 0.974 4.040) 4.194 4.312 ( 0.608 1.053 -0.226) 1.237 4.312 ( 0.608 1.053 0.226) 1.237 4.430 ( 1.517 2.628 -2.326) 3.824 4.430 ( 1.517 2.628 2.326) 3.824 ======================= Grid point 107 (20/20) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 0.093 -0.162 -8.430) 8.432 0.793 ( 0.093 -0.162 8.430) 8.432 0.812 ( 0.548 -0.950 -2.909) 3.108 0.812 ( 0.548 -0.950 2.909) 3.108 0.852 ( -0.354 0.612 -0.364) 0.796 0.852 ( -0.354 0.612 0.364) 0.796 1.124 ( -1.538 2.663 -3.034) 4.320 1.124 ( -1.538 2.663 3.034) 4.320 1.250 ( -0.379 0.656 -1.686) 1.848 1.250 ( -0.379 0.656 1.686) 1.848 1.484 ( -1.151 1.994 -0.745) 2.420 1.484 ( -1.151 1.994 0.745) 2.420 1.572 ( 1.145 -1.984 -0.893) 2.459 1.572 ( 1.145 -1.984 0.893) 2.459 1.726 ( 0.017 -0.030 -0.168) 0.172 1.726 ( 0.017 -0.030 0.168) 0.172 1.877 ( -0.928 1.607 -0.558) 1.938 1.877 ( -0.928 1.607 0.558) 1.938 1.985 ( 0.357 -0.619 -0.586) 0.924 1.985 ( 0.357 -0.619 0.586) 0.924 2.014 ( 0.688 -1.193 -1.381) 1.950 2.014 ( 0.688 -1.193 1.381) 1.950 2.322 ( 0.474 -0.821 -0.926) 1.326 2.322 ( 0.474 -0.821 0.926) 1.326 2.359 ( 0.809 -1.401 -0.076) 1.619 2.359 ( 0.809 -1.401 0.076) 1.619 2.487 ( -1.713 2.968 -1.099) 3.599 2.487 ( -1.713 2.968 1.099) 3.599 2.562 ( 1.035 -1.793 -1.400) 2.499 2.562 ( 1.035 -1.793 1.400) 2.499 2.635 ( -1.215 2.105 -3.088) 3.930 2.635 ( -1.215 2.105 3.088) 3.930 2.736 ( 1.796 -3.110 -1.346) 3.836 2.736 ( 1.796 -3.110 1.346) 3.836 2.830 ( -0.226 0.392 -1.617) 1.679 2.830 ( -0.226 0.392 1.617) 1.679 2.933 ( 0.262 -0.454 -1.953) 2.022 2.933 ( 0.262 -0.454 1.953) 2.022 3.036 ( -0.506 0.877 -1.643) 1.930 3.036 ( -0.506 0.877 1.643) 1.930 3.061 ( -1.264 2.190 -3.013) 3.934 3.061 ( -1.264 2.190 3.013) 3.934 3.134 ( -0.160 0.277 -2.122) 2.146 3.134 ( -0.160 0.277 2.122) 2.146 3.251 ( 1.039 -1.799 -1.073) 2.338 3.251 ( 1.039 -1.799 1.073) 2.338 3.302 ( -0.492 0.852 -1.519) 1.810 3.302 ( -0.492 0.852 1.519) 1.810 3.416 ( 0.077 -0.134 -0.108) 0.189 3.416 ( 0.077 -0.134 0.108) 0.189 3.496 ( 0.354 -0.613 -0.823) 1.085 3.496 ( 0.354 -0.613 0.823) 1.085 3.557 ( 0.855 -1.481 -1.343) 2.174 3.557 ( 0.855 -1.481 1.343) 2.174 4.003 ( 0.326 -0.565 -0.540) 0.847 4.003 ( 0.326 -0.565 0.540) 0.847 4.124 ( -0.683 1.182 -0.951) 1.664 4.124 ( -0.683 1.182 0.951) 1.664 4.165 ( 0.368 -0.637 -0.210) 0.765 4.165 ( 0.368 -0.637 0.210) 0.765 4.227 ( -0.075 0.130 -3.509) 3.512 4.227 ( -0.075 0.130 3.509) 3.512 4.325 ( -0.315 0.546 -0.046) 0.633 4.325 ( -0.315 0.546 0.046) 0.633 4.459 ( -0.111 0.193 -1.315) 1.334 4.459 ( -0.111 0.193 1.315) 1.334 =================== 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 3/9900 10.0 56.312 56.312 48.594 -0.000 -0.000 0.000 3/9900 20.0 13.438 13.438 12.583 -0.000 -0.000 0.000 3/9900 30.0 5.756 5.756 5.757 -0.000 -0.000 0.000 3/9900 40.0 3.418 3.418 3.523 -0.000 -0.000 0.000 3/9900 50.0 2.404 2.404 2.524 -0.000 -0.000 0.000 3/9900 60.0 1.858 1.858 1.975 -0.000 -0.000 0.000 3/9900 70.0 1.519 1.519 1.630 -0.000 -0.000 0.000 3/9900 80.0 1.289 1.289 1.392 -0.000 -0.000 0.000 3/9900 90.0 1.121 1.121 1.217 -0.000 -0.000 0.000 3/9900 100.0 0.994 0.994 1.083 -0.000 -0.000 0.000 3/9900 110.0 0.893 0.893 0.977 -0.000 -0.000 0.000 3/9900 120.0 0.812 0.812 0.890 -0.000 -0.000 0.000 3/9900 130.0 0.745 0.745 0.818 -0.000 -0.000 0.000 3/9900 140.0 0.688 0.688 0.757 -0.000 -0.000 0.000 3/9900 150.0 0.639 0.639 0.704 -0.000 -0.000 0.000 3/9900 160.0 0.598 0.598 0.659 -0.000 -0.000 0.000 3/9900 170.0 0.561 0.561 0.619 -0.000 -0.000 0.000 3/9900 180.0 0.528 0.528 0.584 -0.000 -0.000 0.000 3/9900 190.0 0.500 0.500 0.552 -0.000 -0.000 0.000 3/9900 200.0 0.474 0.474 0.524 -0.000 -0.000 0.000 3/9900 210.0 0.451 0.451 0.499 -0.000 -0.000 0.000 3/9900 220.0 0.430 0.430 0.476 -0.000 -0.000 0.000 3/9900 230.0 0.411 0.411 0.455 -0.000 -0.000 0.000 3/9900 240.0 0.393 0.393 0.436 -0.000 -0.000 0.000 3/9900 250.0 0.377 0.377 0.418 -0.000 -0.000 0.000 3/9900 260.0 0.362 0.362 0.402 -0.000 -0.000 0.000 3/9900 270.0 0.349 0.349 0.387 -0.000 -0.000 0.000 3/9900 280.0 0.336 0.336 0.373 -0.000 -0.000 0.000 3/9900 290.0 0.324 0.324 0.360 -0.000 -0.000 0.000 3/9900 300.0 0.314 0.314 0.348 -0.000 -0.000 0.000 3/9900 310.0 0.303 0.303 0.337 -0.000 -0.000 0.000 3/9900 320.0 0.294 0.294 0.326 -0.000 -0.000 0.000 3/9900 330.0 0.285 0.285 0.316 -0.000 -0.000 0.000 3/9900 340.0 0.276 0.276 0.307 -0.000 -0.000 0.000 3/9900 350.0 0.268 0.268 0.298 -0.000 -0.000 0.000 3/9900 360.0 0.261 0.261 0.290 -0.000 -0.000 0.000 3/9900 370.0 0.254 0.254 0.282 -0.000 -0.000 0.000 3/9900 380.0 0.247 0.247 0.274 -0.000 -0.000 0.000 3/9900 390.0 0.241 0.241 0.267 -0.000 -0.000 0.000 3/9900 400.0 0.235 0.235 0.261 -0.000 -0.000 0.000 3/9900 410.0 0.229 0.229 0.254 -0.000 -0.000 0.000 3/9900 420.0 0.223 0.223 0.248 -0.000 -0.000 0.000 3/9900 430.0 0.218 0.218 0.242 -0.000 -0.000 0.000 3/9900 440.0 0.213 0.213 0.237 -0.000 -0.000 0.000 3/9900 450.0 0.208 0.208 0.232 -0.000 -0.000 0.000 3/9900 460.0 0.204 0.204 0.227 -0.000 -0.000 0.000 3/9900 470.0 0.199 0.199 0.222 -0.000 -0.000 0.000 3/9900 480.0 0.195 0.195 0.217 -0.000 -0.000 0.000 3/9900 490.0 0.191 0.191 0.213 -0.000 -0.000 0.000 3/9900 500.0 0.187 0.187 0.208 -0.000 -0.000 0.000 3/9900 510.0 0.184 0.184 0.204 -0.000 -0.000 0.000 3/9900 520.0 0.180 0.180 0.200 -0.000 -0.000 0.000 3/9900 530.0 0.177 0.177 0.197 -0.000 -0.000 0.000 3/9900 540.0 0.174 0.174 0.193 -0.000 -0.000 0.000 3/9900 550.0 0.170 0.170 0.190 -0.000 -0.000 0.000 3/9900 560.0 0.167 0.167 0.186 -0.000 -0.000 0.000 3/9900 570.0 0.164 0.164 0.183 -0.000 -0.000 0.000 3/9900 580.0 0.162 0.162 0.180 -0.000 -0.000 0.000 3/9900 590.0 0.159 0.159 0.177 -0.000 -0.000 0.000 3/9900 600.0 0.156 0.156 0.174 -0.000 -0.000 0.000 3/9900 610.0 0.154 0.154 0.171 -0.000 -0.000 0.000 3/9900 620.0 0.151 0.151 0.168 -0.000 -0.000 0.000 3/9900 630.0 0.149 0.149 0.165 -0.000 -0.000 0.000 3/9900 640.0 0.146 0.146 0.163 -0.000 -0.000 0.000 3/9900 650.0 0.144 0.144 0.160 -0.000 -0.000 0.000 3/9900 660.0 0.142 0.142 0.158 -0.000 -0.000 0.000 3/9900 670.0 0.140 0.140 0.156 -0.000 -0.000 0.000 3/9900 680.0 0.138 0.138 0.153 -0.000 -0.000 0.000 3/9900 690.0 0.136 0.136 0.151 -0.000 -0.000 0.000 3/9900 700.0 0.134 0.134 0.149 -0.000 -0.000 0.000 3/9900 710.0 0.132 0.132 0.147 -0.000 -0.000 0.000 3/9900 720.0 0.130 0.130 0.145 -0.000 -0.000 0.000 3/9900 730.0 0.128 0.128 0.143 -0.000 -0.000 0.000 3/9900 740.0 0.127 0.127 0.141 -0.000 -0.000 0.000 3/9900 750.0 0.125 0.125 0.139 -0.000 -0.000 0.000 3/9900 760.0 0.123 0.123 0.137 -0.000 -0.000 0.000 3/9900 770.0 0.122 0.122 0.135 -0.000 -0.000 0.000 3/9900 780.0 0.120 0.120 0.134 -0.000 -0.000 0.000 3/9900 790.0 0.119 0.119 0.132 -0.000 -0.000 0.000 3/9900 800.0 0.117 0.117 0.130 -0.000 -0.000 0.000 3/9900 810.0 0.116 0.116 0.129 -0.000 -0.000 0.000 3/9900 820.0 0.114 0.114 0.127 -0.000 -0.000 0.000 3/9900 830.0 0.113 0.113 0.126 -0.000 -0.000 0.000 3/9900 840.0 0.112 0.112 0.124 -0.000 -0.000 0.000 3/9900 850.0 0.110 0.110 0.123 -0.000 -0.000 0.000 3/9900 860.0 0.109 0.109 0.121 -0.000 -0.000 0.000 3/9900 870.0 0.108 0.108 0.120 -0.000 -0.000 0.000 3/9900 880.0 0.106 0.106 0.118 -0.000 -0.000 0.000 3/9900 890.0 0.105 0.105 0.117 -0.000 -0.000 0.000 3/9900 900.0 0.104 0.104 0.116 -0.000 -0.000 0.000 3/9900 910.0 0.103 0.103 0.115 -0.000 -0.000 0.000 3/9900 920.0 0.102 0.102 0.113 -0.000 -0.000 0.000 3/9900 930.0 0.101 0.101 0.112 -0.000 -0.000 0.000 3/9900 940.0 0.100 0.100 0.111 -0.000 -0.000 0.000 3/9900 950.0 0.099 0.099 0.110 -0.000 -0.000 0.000 3/9900 960.0 0.098 0.098 0.109 -0.000 -0.000 0.000 3/9900 970.0 0.097 0.097 0.107 -0.000 -0.000 0.000 3/9900 980.0 0.096 0.096 0.106 -0.000 -0.000 0.000 3/9900 990.0 0.095 0.095 0.105 -0.000 -0.000 0.000 3/9900 1000.0 0.094 0.094 0.104 -0.000 -0.000 0.000 3/9900 Thermal conductivity related properties were written into "kappa-m556.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:40:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|