----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:27:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.799658214999999 4.799658214999999 4.778086550000000 b 4.799658214999999 -4.799658214999999 4.778086550000000 c 4.799658214999999 4.799658214999999 -4.778086550000000 Atomic positions (fractional): *1 La 0.87229614175227 0.24999014628366 0.88159681287981 138.905 *2 La 0.50000000000000 0.50000000000000 0.00000000000000 138.905 3 La 0.00930067112754 0.12770385824773 0.37769400453139 138.905 4 La 0.36839333340385 0.99069932887246 0.11840318712019 138.905 5 La 0.75000985371634 0.63160666659615 0.62230599546861 138.905 *6 Te 0.76771214549653 0.36552643587979 0.24645218894500 127.600 *7 Te 0.12523559925584 0.03841500202621 0.75477978619020 127.600 8 Te 0.63447356412021 0.88092575306521 0.40218570961674 127.600 9 Te 0.11907424693479 0.52125995655154 0.75354781105500 127.600 10 Te 0.96158499797379 0.71636478416399 0.08682059722963 127.600 11 Te 0.47874004344847 0.23228785450347 0.59781429038326 127.600 12 Te 0.62954418693436 0.87476440074416 0.91317940277037 127.600 13 Te 0.28363521583601 0.37045581306564 0.24522021380980 127.600 *14 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.599316429999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.599316429999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.556173100000001 Atomic positions (fractional): *1 La 0.12964540870560 0.75195140417421 0.12034473757806 138.905 > 1 *2 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 2 3 La 0.24804859582579 0.12964540870560 0.87965526242194 138.905 > 3 4 La 0.37035459129440 0.74804859582579 0.62034473757806 138.905 > 4 5 La 0.25195140417421 0.37035459129440 0.37965526242194 138.905 > 5 6 La 0.62964540870560 0.25195140417421 0.62034473757806 138.905 > 1 7 La 0.50000000000000 0.50000000000000 0.00000000000000 138.905 > 2 8 La 0.74804859582579 0.62964540870560 0.37965526242194 138.905 > 3 9 La 0.87035459129440 0.24804859582579 0.12034473757806 138.905 > 4 10 La 0.75195140417421 0.87035459129440 0.87965526242194 138.905 > 5 *11 Te 0.92213323966413 0.32431894928087 0.44339319621566 127.600 > 6 *12 Te 0.33397959448029 0.42080019170991 0.70443540754593 127.600 > 7 13 Te 0.32431894928087 0.07786676033587 0.55660680378434 127.600 > 8 14 Te 0.57786676033587 0.17568105071913 0.94339319621566 127.600 > 9 15 Te 0.92080019170991 0.16602040551971 0.79556459245407 127.600 > 10 16 Te 0.17568105071913 0.42213323966413 0.05660680378434 127.600 > 11 17 Te 0.57919980829009 0.33397959448029 0.29556459245407 127.600 > 12 18 Te 0.16602040551971 0.07919980829009 0.20443540754593 127.600 > 13 19 Te 0.42213323966413 0.82431894928087 0.94339319621566 127.600 > 6 20 Te 0.83397959448029 0.92080019170991 0.20443540754593 127.600 > 7 21 Te 0.82431894928087 0.57786676033587 0.05660680378434 127.600 > 8 22 Te 0.07786676033587 0.67568105071913 0.44339319621566 127.600 > 9 23 Te 0.42080019170991 0.66602040551971 0.29556459245407 127.600 > 10 24 Te 0.67568105071913 0.92213323966413 0.55660680378434 127.600 > 11 25 Te 0.07919980829009 0.83397959448029 0.79556459245407 127.600 > 12 26 Te 0.66602040551971 0.57919980829009 0.70443540754593 127.600 > 13 *27 Tl 0.00000000000000 0.50000000000000 0.75000000000000 204.383 > 14 28 Tl 0.50000000000000 0.00000000000000 0.25000000000000 204.383 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.599316429999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.599316429999998 0.000000000000000 c 0.000000000000000 0.000000000000000 19.112346200000001 Atomic positions (fractional): *1 La 0.12964540870560 0.75195140417421 0.06017236878903 138.905 > 1 2 La 0.12964540870560 0.75195140417421 0.56017236878903 138.905 > 1 *3 La 0.00000000000000 0.00000000000000 0.25000000000000 138.905 > 2 4 La 0.00000000000000 0.00000000000000 0.75000000000000 138.905 > 2 5 La 0.24804859582579 0.12964540870560 0.43982763121097 138.905 > 3 6 La 0.24804859582579 0.12964540870560 0.93982763121097 138.905 > 3 7 La 0.37035459129440 0.74804859582579 0.31017236878903 138.905 > 4 8 La 0.37035459129440 0.74804859582579 0.81017236878903 138.905 > 4 9 La 0.25195140417421 0.37035459129440 0.18982763121097 138.905 > 5 10 La 0.25195140417421 0.37035459129440 0.68982763121097 138.905 > 5 11 La 0.62964540870560 0.25195140417421 0.31017236878903 138.905 > 1 12 La 0.62964540870560 0.25195140417421 0.81017236878903 138.905 > 1 13 La 0.50000000000000 0.50000000000000 0.00000000000000 138.905 > 2 14 La 0.50000000000000 0.50000000000000 0.50000000000000 138.905 > 2 15 La 0.74804859582579 0.62964540870560 0.18982763121097 138.905 > 3 16 La 0.74804859582579 0.62964540870560 0.68982763121097 138.905 > 3 17 La 0.87035459129440 0.24804859582579 0.06017236878903 138.905 > 4 18 La 0.87035459129440 0.24804859582579 0.56017236878903 138.905 > 4 19 La 0.75195140417421 0.87035459129440 0.43982763121097 138.905 > 5 20 La 0.75195140417421 0.87035459129440 0.93982763121097 138.905 > 5 *21 Te 0.92213323966413 0.32431894928087 0.22169659810783 127.600 > 6 22 Te 0.92213323966413 0.32431894928087 0.72169659810783 127.600 > 6 *23 Te 0.33397959448029 0.42080019170991 0.35221770377296 127.600 > 7 24 Te 0.33397959448029 0.42080019170991 0.85221770377296 127.600 > 7 25 Te 0.32431894928087 0.07786676033587 0.27830340189217 127.600 > 8 26 Te 0.32431894928087 0.07786676033587 0.77830340189217 127.600 > 8 27 Te 0.57786676033587 0.17568105071913 0.47169659810783 127.600 > 9 28 Te 0.57786676033587 0.17568105071913 0.97169659810783 127.600 > 9 29 Te 0.92080019170991 0.16602040551971 0.39778229622704 127.600 > 10 30 Te 0.92080019170991 0.16602040551971 0.89778229622704 127.600 > 10 31 Te 0.17568105071913 0.42213323966413 0.02830340189217 127.600 > 11 32 Te 0.17568105071913 0.42213323966413 0.52830340189217 127.600 > 11 33 Te 0.57919980829009 0.33397959448029 0.14778229622704 127.600 > 12 34 Te 0.57919980829009 0.33397959448029 0.64778229622704 127.600 > 12 35 Te 0.16602040551971 0.07919980829009 0.10221770377296 127.600 > 13 36 Te 0.16602040551971 0.07919980829009 0.60221770377296 127.600 > 13 37 Te 0.42213323966413 0.82431894928087 0.47169659810783 127.600 > 6 38 Te 0.42213323966413 0.82431894928087 0.97169659810783 127.600 > 6 39 Te 0.83397959448029 0.92080019170991 0.10221770377296 127.600 > 7 40 Te 0.83397959448029 0.92080019170991 0.60221770377296 127.600 > 7 41 Te 0.82431894928087 0.57786676033587 0.02830340189217 127.600 > 8 42 Te 0.82431894928087 0.57786676033587 0.52830340189217 127.600 > 8 43 Te 0.07786676033587 0.67568105071913 0.22169659810783 127.600 > 9 44 Te 0.07786676033587 0.67568105071913 0.72169659810783 127.600 > 9 45 Te 0.42080019170991 0.66602040551971 0.14778229622704 127.600 > 10 46 Te 0.42080019170991 0.66602040551971 0.64778229622704 127.600 > 10 47 Te 0.67568105071913 0.92213323966413 0.27830340189217 127.600 > 11 48 Te 0.67568105071913 0.92213323966413 0.77830340189217 127.600 > 11 49 Te 0.07919980829009 0.83397959448029 0.39778229622704 127.600 > 12 50 Te 0.07919980829009 0.83397959448029 0.89778229622704 127.600 > 12 51 Te 0.66602040551971 0.57919980829009 0.35221770377296 127.600 > 13 52 Te 0.66602040551971 0.57919980829009 0.85221770377296 127.600 > 13 *53 Tl 0.00000000000000 0.50000000000000 0.37500000000000 204.383 > 14 54 Tl 0.00000000000000 0.50000000000000 0.87500000000000 204.383 > 14 55 Tl 0.50000000000000 0.00000000000000 0.12500000000000 204.383 > 14 56 Tl 0.50000000000000 0.00000000000000 0.62500000000000 204.383 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.7836972 -0.0000207 0.0000000 0.0000207 13.7836972 0.0000000 0.0000000 0.0000000 13.2951910 -------------------------- Born effective charges -------------------------- 1 La 3.9837605 -0.2472487 -0.0869658 -0.1554333 3.9738949 -0.3404207 -0.0235999 -0.0974435 3.9770112 2 La 4.0842810 -0.1607921 -0.0000000 0.1607921 4.0842810 -0.0000000 0.0000000 0.0000000 4.4479650 3 La 3.9738949 0.1554333 -0.3404207 0.2472487 3.9837605 0.0869658 -0.0974435 0.0235999 3.9770112 4 La 3.9837605 -0.2472487 0.0869658 -0.1554333 3.9738949 0.3404207 0.0235999 0.0974435 3.9770112 5 La 3.9738949 0.1554333 0.3404207 0.2472487 3.9837605 -0.0869658 0.0974435 -0.0235999 3.9770112 6 Te -2.9684495 0.2788968 0.2346987 0.2452862 -2.9697323 -0.0472909 0.3950727 -0.0110252 -2.6191721 7 Te -2.3304483 0.2930894 -0.3461530 0.1145245 -2.9313233 0.2061829 -0.2125564 0.3078525 -3.0420594 8 Te -2.9697323 -0.2452862 0.0472909 -0.2788968 -2.9684495 0.2346987 0.0110252 0.3950727 -2.6191721 9 Te -2.9684495 0.2788968 -0.2346987 0.2452862 -2.9697323 0.0472909 -0.3950727 0.0110252 -2.6191721 10 Te -2.9313233 -0.1145245 -0.2061829 -0.2930894 -2.3304483 -0.3461530 -0.3078525 -0.2125564 -3.0420594 11 Te -2.9697323 -0.2452862 -0.0472909 -0.2788968 -2.9684495 -0.2346987 -0.0110252 -0.3950727 -2.6191721 12 Te -2.9313233 -0.1145245 0.2061829 -0.2930894 -2.3304483 0.3461530 0.3078525 0.2125564 -3.0420594 13 Te -2.3304483 0.2930894 0.3461530 0.1145245 -2.9313233 -0.2061829 0.2125564 -0.3078525 -3.0420594 14 Tl 2.4003153 -0.0799281 -0.0000000 0.0799281 2.4003153 -0.0000000 0.0000000 0.0000000 2.2889161 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 4380/4380 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 904 Number of blocks in projector: 904 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 214 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 110 Use standard eigh solver. Tree of FC basis block matrices: - (904, 872), data: False |-- (110, 105), data: True |-- (196, 189), data: True |-- (214, 206), data: True |-- (384, 372), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 480 - Time: 0.477 Solver_block: 200 / 480 - Time: 0.480 Solver_block: 300 / 480 - Time: 0.481 Solver_block: 400 / 480 - Time: 0.480 Solver_block: 480 / 480 - Time: 0.411 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.346 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 168/168 Permutation basis: 4380/4380 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 904 Number of blocks in projector: 904 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 214 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 110 Use standard eigh solver. Tree of FC basis block matrices: - (904, 872), data: False |-- (110, 105), data: True |-- (196, 189), data: True |-- (214, 206), data: True |-- (384, 372), 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 09:27:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:27:47]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.799658214999999 4.799658214999999 4.778086550000000 b 4.799658214999999 -4.799658214999999 4.778086550000000 c 4.799658214999999 4.799658214999999 -4.778086550000000 Atomic positions (fractional): 1 La 0.87229614175227 0.24999014628366 0.88159681287981 138.905 2 La 0.50000000000000 0.50000000000000 0.00000000000000 138.905 3 La 0.00930067112754 0.12770385824773 0.37769400453139 138.905 4 La 0.36839333340385 0.99069932887246 0.11840318712019 138.905 5 La 0.75000985371634 0.63160666659615 0.62230599546861 138.905 6 Te 0.76771214549653 0.36552643587979 0.24645218894500 127.600 7 Te 0.12523559925584 0.03841500202621 0.75477978619020 127.600 8 Te 0.63447356412021 0.88092575306521 0.40218570961674 127.600 9 Te 0.11907424693479 0.52125995655154 0.75354781105500 127.600 10 Te 0.96158499797379 0.71636478416399 0.08682059722963 127.600 11 Te 0.47874004344847 0.23228785450347 0.59781429038326 127.600 12 Te 0.62954418693436 0.87476440074416 0.91317940277037 127.600 13 Te 0.28363521583601 0.37045581306564 0.24522021380980 127.600 14 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.599316429999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.599316429999998 0.000000000000000 c 0.000000000000000 0.000000000000000 19.112346200000001 Atomic positions (fractional): 1 La 0.12964540870560 0.75195140417421 0.06017236878903 138.905 > 1 2 La 0.12964540870560 0.75195140417421 0.56017236878903 138.905 > 1 3 La 0.00000000000000 0.00000000000000 0.25000000000000 138.905 > 3 4 La 0.00000000000000 0.00000000000000 0.75000000000000 138.905 > 3 5 La 0.24804859582579 0.12964540870560 0.43982763121097 138.905 > 5 6 La 0.24804859582579 0.12964540870560 0.93982763121097 138.905 > 5 7 La 0.37035459129440 0.74804859582579 0.31017236878903 138.905 > 7 8 La 0.37035459129440 0.74804859582579 0.81017236878903 138.905 > 7 9 La 0.25195140417421 0.37035459129440 0.18982763121097 138.905 > 9 10 La 0.25195140417421 0.37035459129440 0.68982763121097 138.905 > 9 11 La 0.62964540870560 0.25195140417421 0.31017236878903 138.905 > 1 12 La 0.62964540870560 0.25195140417421 0.81017236878903 138.905 > 1 13 La 0.50000000000000 0.50000000000000 0.00000000000000 138.905 > 3 14 La 0.50000000000000 0.50000000000000 0.50000000000000 138.905 > 3 15 La 0.74804859582579 0.62964540870560 0.18982763121097 138.905 > 5 16 La 0.74804859582579 0.62964540870560 0.68982763121097 138.905 > 5 17 La 0.87035459129440 0.24804859582579 0.06017236878903 138.905 > 7 18 La 0.87035459129440 0.24804859582579 0.56017236878903 138.905 > 7 19 La 0.75195140417421 0.87035459129440 0.43982763121097 138.905 > 9 20 La 0.75195140417421 0.87035459129440 0.93982763121097 138.905 > 9 21 Te 0.92213323966413 0.32431894928087 0.22169659810783 127.600 > 21 22 Te 0.92213323966413 0.32431894928087 0.72169659810783 127.600 > 21 23 Te 0.33397959448029 0.42080019170991 0.35221770377296 127.600 > 23 24 Te 0.33397959448029 0.42080019170991 0.85221770377296 127.600 > 23 25 Te 0.32431894928087 0.07786676033587 0.27830340189217 127.600 > 25 26 Te 0.32431894928087 0.07786676033587 0.77830340189217 127.600 > 25 27 Te 0.57786676033587 0.17568105071913 0.47169659810783 127.600 > 27 28 Te 0.57786676033587 0.17568105071913 0.97169659810783 127.600 > 27 29 Te 0.92080019170991 0.16602040551971 0.39778229622704 127.600 > 29 30 Te 0.92080019170991 0.16602040551971 0.89778229622704 127.600 > 29 31 Te 0.17568105071913 0.42213323966413 0.02830340189217 127.600 > 31 32 Te 0.17568105071913 0.42213323966413 0.52830340189217 127.600 > 31 33 Te 0.57919980829009 0.33397959448029 0.14778229622704 127.600 > 33 34 Te 0.57919980829009 0.33397959448029 0.64778229622704 127.600 > 33 35 Te 0.16602040551971 0.07919980829009 0.10221770377296 127.600 > 35 36 Te 0.16602040551971 0.07919980829009 0.60221770377296 127.600 > 35 37 Te 0.42213323966413 0.82431894928087 0.47169659810783 127.600 > 21 38 Te 0.42213323966413 0.82431894928087 0.97169659810783 127.600 > 21 39 Te 0.83397959448029 0.92080019170991 0.10221770377296 127.600 > 23 40 Te 0.83397959448029 0.92080019170991 0.60221770377296 127.600 > 23 41 Te 0.82431894928087 0.57786676033587 0.02830340189217 127.600 > 25 42 Te 0.82431894928087 0.57786676033587 0.52830340189217 127.600 > 25 43 Te 0.07786676033587 0.67568105071913 0.22169659810783 127.600 > 27 44 Te 0.07786676033587 0.67568105071913 0.72169659810783 127.600 > 27 45 Te 0.42080019170991 0.66602040551971 0.14778229622704 127.600 > 29 46 Te 0.42080019170991 0.66602040551971 0.64778229622704 127.600 > 29 47 Te 0.67568105071913 0.92213323966413 0.27830340189217 127.600 > 31 48 Te 0.67568105071913 0.92213323966413 0.77830340189217 127.600 > 31 49 Te 0.07919980829009 0.83397959448029 0.39778229622704 127.600 > 33 50 Te 0.07919980829009 0.83397959448029 0.89778229622704 127.600 > 33 51 Te 0.66602040551971 0.57919980829009 0.35221770377296 127.600 > 35 52 Te 0.66602040551971 0.57919980829009 0.85221770377296 127.600 > 35 53 Tl 0.00000000000000 0.50000000000000 0.37500000000000 204.383 > 53 54 Tl 0.00000000000000 0.50000000000000 0.87500000000000 204.383 > 53 55 Tl 0.50000000000000 0.00000000000000 0.12500000000000 204.383 > 53 56 Tl 0.50000000000000 0.00000000000000 0.62500000000000 204.383 > 53 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.7836972 -0.0000207 0.0000000 0.0000207 13.7836972 0.0000000 0.0000000 0.0000000 13.2951910 -------------------------- Born effective charges -------------------------- 1 La 3.9837605 -0.2472487 -0.0869658 -0.1554333 3.9738949 -0.3404207 -0.0235999 -0.0974435 3.9770112 2 La 4.0842810 -0.1607921 -0.0000000 0.1607921 4.0842810 -0.0000000 0.0000000 0.0000000 4.4479650 3 La 3.9738949 0.1554333 -0.3404207 0.2472487 3.9837605 0.0869658 -0.0974435 0.0235999 3.9770112 4 La 3.9837605 -0.2472487 0.0869658 -0.1554333 3.9738949 0.3404207 0.0235999 0.0974435 3.9770112 5 La 3.9738949 0.1554333 0.3404207 0.2472487 3.9837605 -0.0869658 0.0974435 -0.0235999 3.9770112 6 Te -2.9684495 0.2788968 0.2346987 0.2452862 -2.9697323 -0.0472909 0.3950727 -0.0110252 -2.6191721 7 Te -2.3304483 0.2930894 -0.3461530 0.1145245 -2.9313233 0.2061829 -0.2125564 0.3078525 -3.0420594 8 Te -2.9697323 -0.2452862 0.0472909 -0.2788968 -2.9684495 0.2346987 0.0110252 0.3950727 -2.6191721 9 Te -2.9684495 0.2788968 -0.2346987 0.2452862 -2.9697323 0.0472909 -0.3950727 0.0110252 -2.6191721 10 Te -2.9313233 -0.1145245 -0.2061829 -0.2930894 -2.3304483 -0.3461530 -0.3078525 -0.2125564 -3.0420594 11 Te -2.9697323 -0.2452862 -0.0472909 -0.2788968 -2.9684495 -0.2346987 -0.0110252 -0.3950727 -2.6191721 12 Te -2.9313233 -0.1145245 0.2061829 -0.2930894 -2.3304483 0.3461530 0.3078525 0.2125564 -3.0420594 13 Te -2.3304483 0.2930894 0.3461530 0.1145245 -2.9313233 -0.2061829 0.2125564 -0.3078525 -3.0420594 14 Tl 2.4003153 -0.0799281 -0.0000000 0.0799281 2.4003153 -0.0000000 0.0000000 0.0000000 2.2889161 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 23, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) 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 09:27:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:27:54]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.799658214999999 4.799658214999999 4.778086550000000 b 4.799658214999999 -4.799658214999999 4.778086550000000 c 4.799658214999999 4.799658214999999 -4.778086550000000 Atomic positions (fractional): 1 La 0.87229614175227 0.24999014628366 0.88159681287981 138.905 2 La 0.50000000000000 0.50000000000000 0.00000000000000 138.905 3 La 0.00930067112754 0.12770385824773 0.37769400453139 138.905 4 La 0.36839333340385 0.99069932887246 0.11840318712019 138.905 5 La 0.75000985371634 0.63160666659615 0.62230599546861 138.905 6 Te 0.76771214549653 0.36552643587979 0.24645218894500 127.600 7 Te 0.12523559925584 0.03841500202621 0.75477978619020 127.600 8 Te 0.63447356412021 0.88092575306521 0.40218570961674 127.600 9 Te 0.11907424693479 0.52125995655154 0.75354781105500 127.600 10 Te 0.96158499797379 0.71636478416399 0.08682059722963 127.600 11 Te 0.47874004344847 0.23228785450347 0.59781429038326 127.600 12 Te 0.62954418693436 0.87476440074416 0.91317940277037 127.600 13 Te 0.28363521583601 0.37045581306564 0.24522021380980 127.600 14 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.599316429999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.599316429999998 0.000000000000000 c 0.000000000000000 0.000000000000000 19.112346200000001 Atomic positions (fractional): 1 La 0.12964540870560 0.75195140417421 0.06017236878903 138.905 > 1 2 La 0.12964540870560 0.75195140417421 0.56017236878903 138.905 > 1 3 La 0.00000000000000 0.00000000000000 0.25000000000000 138.905 > 3 4 La 0.00000000000000 0.00000000000000 0.75000000000000 138.905 > 3 5 La 0.24804859582579 0.12964540870560 0.43982763121097 138.905 > 5 6 La 0.24804859582579 0.12964540870560 0.93982763121097 138.905 > 5 7 La 0.37035459129440 0.74804859582579 0.31017236878903 138.905 > 7 8 La 0.37035459129440 0.74804859582579 0.81017236878903 138.905 > 7 9 La 0.25195140417421 0.37035459129440 0.18982763121097 138.905 > 9 10 La 0.25195140417421 0.37035459129440 0.68982763121097 138.905 > 9 11 La 0.62964540870560 0.25195140417421 0.31017236878903 138.905 > 1 12 La 0.62964540870560 0.25195140417421 0.81017236878903 138.905 > 1 13 La 0.50000000000000 0.50000000000000 0.00000000000000 138.905 > 3 14 La 0.50000000000000 0.50000000000000 0.50000000000000 138.905 > 3 15 La 0.74804859582579 0.62964540870560 0.18982763121097 138.905 > 5 16 La 0.74804859582579 0.62964540870560 0.68982763121097 138.905 > 5 17 La 0.87035459129440 0.24804859582579 0.06017236878903 138.905 > 7 18 La 0.87035459129440 0.24804859582579 0.56017236878903 138.905 > 7 19 La 0.75195140417421 0.87035459129440 0.43982763121097 138.905 > 9 20 La 0.75195140417421 0.87035459129440 0.93982763121097 138.905 > 9 21 Te 0.92213323966413 0.32431894928087 0.22169659810783 127.600 > 21 22 Te 0.92213323966413 0.32431894928087 0.72169659810783 127.600 > 21 23 Te 0.33397959448029 0.42080019170991 0.35221770377296 127.600 > 23 24 Te 0.33397959448029 0.42080019170991 0.85221770377296 127.600 > 23 25 Te 0.32431894928087 0.07786676033587 0.27830340189217 127.600 > 25 26 Te 0.32431894928087 0.07786676033587 0.77830340189217 127.600 > 25 27 Te 0.57786676033587 0.17568105071913 0.47169659810783 127.600 > 27 28 Te 0.57786676033587 0.17568105071913 0.97169659810783 127.600 > 27 29 Te 0.92080019170991 0.16602040551971 0.39778229622704 127.600 > 29 30 Te 0.92080019170991 0.16602040551971 0.89778229622704 127.600 > 29 31 Te 0.17568105071913 0.42213323966413 0.02830340189217 127.600 > 31 32 Te 0.17568105071913 0.42213323966413 0.52830340189217 127.600 > 31 33 Te 0.57919980829009 0.33397959448029 0.14778229622704 127.600 > 33 34 Te 0.57919980829009 0.33397959448029 0.64778229622704 127.600 > 33 35 Te 0.16602040551971 0.07919980829009 0.10221770377296 127.600 > 35 36 Te 0.16602040551971 0.07919980829009 0.60221770377296 127.600 > 35 37 Te 0.42213323966413 0.82431894928087 0.47169659810783 127.600 > 21 38 Te 0.42213323966413 0.82431894928087 0.97169659810783 127.600 > 21 39 Te 0.83397959448029 0.92080019170991 0.10221770377296 127.600 > 23 40 Te 0.83397959448029 0.92080019170991 0.60221770377296 127.600 > 23 41 Te 0.82431894928087 0.57786676033587 0.02830340189217 127.600 > 25 42 Te 0.82431894928087 0.57786676033587 0.52830340189217 127.600 > 25 43 Te 0.07786676033587 0.67568105071913 0.22169659810783 127.600 > 27 44 Te 0.07786676033587 0.67568105071913 0.72169659810783 127.600 > 27 45 Te 0.42080019170991 0.66602040551971 0.14778229622704 127.600 > 29 46 Te 0.42080019170991 0.66602040551971 0.64778229622704 127.600 > 29 47 Te 0.67568105071913 0.92213323966413 0.27830340189217 127.600 > 31 48 Te 0.67568105071913 0.92213323966413 0.77830340189217 127.600 > 31 49 Te 0.07919980829009 0.83397959448029 0.39778229622704 127.600 > 33 50 Te 0.07919980829009 0.83397959448029 0.89778229622704 127.600 > 33 51 Te 0.66602040551971 0.57919980829009 0.35221770377296 127.600 > 35 52 Te 0.66602040551971 0.57919980829009 0.85221770377296 127.600 > 35 53 Tl 0.00000000000000 0.50000000000000 0.37500000000000 204.383 > 53 54 Tl 0.00000000000000 0.50000000000000 0.87500000000000 204.383 > 53 55 Tl 0.50000000000000 0.00000000000000 0.12500000000000 204.383 > 53 56 Tl 0.50000000000000 0.00000000000000 0.62500000000000 204.383 > 53 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.7836972 -0.0000207 0.0000000 0.0000207 13.7836972 0.0000000 0.0000000 0.0000000 13.2951910 -------------------------- Born effective charges -------------------------- 1 La 3.9837605 -0.2472487 -0.0869658 -0.1554333 3.9738949 -0.3404207 -0.0235999 -0.0974435 3.9770112 2 La 4.0842810 -0.1607921 -0.0000000 0.1607921 4.0842810 -0.0000000 0.0000000 0.0000000 4.4479650 3 La 3.9738949 0.1554333 -0.3404207 0.2472487 3.9837605 0.0869658 -0.0974435 0.0235999 3.9770112 4 La 3.9837605 -0.2472487 0.0869658 -0.1554333 3.9738949 0.3404207 0.0235999 0.0974435 3.9770112 5 La 3.9738949 0.1554333 0.3404207 0.2472487 3.9837605 -0.0869658 0.0974435 -0.0235999 3.9770112 6 Te -2.9684495 0.2788968 0.2346987 0.2452862 -2.9697323 -0.0472909 0.3950727 -0.0110252 -2.6191721 7 Te -2.3304483 0.2930894 -0.3461530 0.1145245 -2.9313233 0.2061829 -0.2125564 0.3078525 -3.0420594 8 Te -2.9697323 -0.2452862 0.0472909 -0.2788968 -2.9684495 0.2346987 0.0110252 0.3950727 -2.6191721 9 Te -2.9684495 0.2788968 -0.2346987 0.2452862 -2.9697323 0.0472909 -0.3950727 0.0110252 -2.6191721 10 Te -2.9313233 -0.1145245 -0.2061829 -0.2930894 -2.3304483 -0.3461530 -0.3078525 -0.2125564 -3.0420594 11 Te -2.9697323 -0.2452862 -0.0472909 -0.2788968 -2.9684495 -0.2346987 -0.0110252 -0.3950727 -2.6191721 12 Te -2.9313233 -0.1145245 0.2061829 -0.2930894 -2.3304483 0.3461530 0.3078525 0.2125564 -3.0420594 13 Te -2.3304483 0.2930894 0.3461530 0.1145245 -2.9313233 -0.2061829 0.2125564 -0.3078525 -3.0420594 14 Tl 2.4003153 -0.0799281 -0.0000000 0.0799281 2.4003153 -0.0000000 0.0000000 0.0000000 2.2889161 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (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 ... [ 7 7 7 ] 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: 0.55, Number of G-points: 321, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/52) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 52 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 1.431 ( -0.000 0.000 0.000) 0.000 1.479 ( -0.000 0.000 0.000) 0.000 1.479 ( -0.000 0.000 0.000) 0.000 1.966 ( -0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 -0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.344 ( -0.000 0.000 0.000) 0.000 2.356 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.380 ( -0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.725 ( 0.000 0.000 0.000) 0.000 2.725 ( -0.000 0.000 0.000) 0.000 2.904 ( -0.000 0.000 0.000) 0.000 2.929 ( -0.000 0.000 0.000) 0.000 3.188 ( -0.000 0.000 0.000) 0.000 3.188 ( 0.000 -0.000 0.000) 0.000 3.248 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.288 ( -0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.494 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.634 ( -0.000 0.000 0.000) 0.000 3.770 ( -0.000 0.000 0.000) 0.000 3.792 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.831 ( -0.000 0.000 0.000) 0.000 3.875 ( -0.000 0.000 0.000) 0.000 3.932 ( 0.000 0.000 0.000) 0.000 3.977 ( -0.000 0.000 0.000) 0.000 3.977 ( 0.000 0.000 0.000) 0.000 3.978 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/52) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( -0.429 10.309 13.405) 16.916 0.429 ( -0.612 14.513 13.864) 20.080 0.722 ( 0.550 19.398 27.140) 33.364 1.420 ( -0.013 -1.044 -1.240) 1.621 1.464 ( 0.647 -0.759 -1.414) 1.731 1.486 ( -0.534 1.571 -1.496) 2.234 1.929 ( -0.800 -4.779 -0.776) 4.907 1.976 ( 0.937 -3.647 -3.027) 4.832 2.024 ( -0.043 -1.406 -0.931) 1.687 2.076 ( 0.040 3.621 -3.704) 5.180 2.188 ( 0.155 -0.953 -3.344) 3.480 2.196 ( -0.387 0.244 -4.279) 4.304 2.290 ( 0.108 0.001 -1.938) 1.941 2.327 ( -1.331 -0.021 4.458) 4.652 2.370 ( 1.567 0.006 0.405) 1.618 2.414 ( -0.164 0.008 2.802) 2.807 2.429 ( -0.014 1.924 3.010) 3.573 2.630 ( -1.411 -3.308 1.892) 4.064 2.674 ( 3.123 -1.712 -0.631) 3.617 2.710 ( -2.488 -0.498 0.627) 2.614 2.770 ( 0.973 3.245 -0.013) 3.388 2.941 ( 0.287 -0.631 1.250) 1.429 2.963 ( 0.272 0.626 3.935) 3.994 3.140 ( -0.928 -3.303 -2.051) 3.997 3.161 ( 1.221 -2.122 -2.386) 3.419 3.219 ( -1.282 -2.553 -1.243) 3.116 3.288 ( -0.035 -0.859 1.030) 1.342 3.357 ( 0.448 2.691 -2.058) 3.417 3.445 ( -0.112 0.889 -4.589) 4.676 3.518 ( -0.135 0.577 -1.598) 1.704 3.549 ( -1.647 0.809 -0.372) 1.873 3.577 ( 0.336 1.556 -7.655) 7.819 3.625 ( 0.303 0.116 -1.247) 1.289 3.729 ( 0.160 -0.986 -2.460) 2.655 3.783 ( 0.571 -2.386 -0.591) 2.524 3.835 ( 1.925 1.333 -0.445) 2.383 3.881 ( -2.084 2.436 -0.894) 3.328 3.940 ( 0.380 2.945 1.533) 3.342 3.991 ( 0.504 -0.275 2.430) 2.497 4.014 ( -1.100 1.626 2.197) 2.946 4.041 ( 0.251 2.537 4.229) 4.938 4.636 ( 0.314 -9.649 5.024) 10.884 ======================= Grid point 2 (3/52) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -1.081 9.307 12.072) 15.282 0.837 ( -0.132 13.106 12.726) 18.269 1.279 ( 0.077 7.357 8.046) 10.903 1.399 ( 1.719 -2.174 -3.211) 4.242 1.449 ( -0.879 2.625 4.147) 4.986 1.538 ( 0.389 8.009 9.291) 12.273 1.825 ( -1.163 -1.836 -4.547) 5.040 1.881 ( 0.716 -4.947 -3.307) 5.994 1.967 ( -0.520 -3.141 -0.718) 3.264 2.053 ( 0.985 0.169 -2.408) 2.607 2.145 ( -0.810 1.529 -3.834) 4.207 2.173 ( 0.163 1.731 -1.241) 2.136 2.252 ( -0.219 -2.583 -2.918) 3.903 2.288 ( 0.298 1.333 -3.044) 3.337 2.401 ( 0.657 -2.817 4.189) 5.090 2.435 ( -1.642 -0.724 1.678) 2.457 2.520 ( 2.163 0.446 3.582) 4.208 2.599 ( -1.248 -3.742 -0.046) 3.945 2.645 ( -0.654 0.196 0.286) 0.740 2.744 ( 0.883 0.379 2.238) 2.436 2.815 ( 0.537 1.680 1.337) 2.213 2.923 ( 0.987 -1.816 -1.387) 2.489 3.018 ( -0.262 -1.317 -1.914) 2.338 3.047 ( -1.509 -2.445 -1.527) 3.254 3.099 ( 1.247 -0.889 -1.523) 2.160 3.128 ( -0.969 -4.897 -1.550) 5.228 3.276 ( -2.271 -0.118 -2.154) 3.133 3.355 ( 4.645 0.954 -0.443) 4.762 3.406 ( -0.393 1.826 -4.305) 4.693 3.445 ( -0.513 -1.788 -1.815) 2.599 3.532 ( -2.406 -0.219 -1.531) 2.861 3.558 ( -0.578 0.744 -0.561) 1.097 3.621 ( -1.372 0.104 -0.123) 1.381 3.699 ( 1.169 0.086 -0.880) 1.466 3.759 ( 1.345 0.056 -0.343) 1.390 3.852 ( 1.688 1.235 0.413) 2.132 3.907 ( -1.440 3.499 -1.397) 4.034 3.997 ( 0.346 0.990 1.239) 1.623 4.026 ( 0.109 0.578 1.908) 1.996 4.063 ( -0.840 0.524 1.788) 2.044 4.149 ( -0.321 2.979 4.496) 5.403 4.539 ( 0.627 -7.107 -0.919) 7.193 ======================= Grid point 3 (4/52) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( -1.917 7.669 9.793) 12.585 1.146 ( 2.215 4.417 4.683) 6.807 1.255 ( -0.311 -3.266 -4.253) 5.371 1.378 ( 0.302 4.831 1.354) 5.026 1.480 ( -1.389 -0.912 -0.033) 1.662 1.668 ( 1.181 -6.393 -6.157) 8.954 1.797 ( -0.369 0.914 -0.321) 1.037 1.917 ( 0.462 -1.699 1.715) 2.458 2.000 ( 0.594 7.090 11.959) 13.916 2.042 ( 1.060 2.470 -0.773) 2.797 2.107 ( -3.093 -2.364 -0.593) 3.938 2.127 ( -0.400 2.720 -2.403) 3.652 2.243 ( 1.687 0.692 0.988) 2.074 2.296 ( 0.282 2.958 -1.312) 3.248 2.370 ( 0.476 -3.810 -1.757) 4.222 2.446 ( -0.722 -1.916 1.278) 2.413 2.509 ( 0.021 -2.124 -1.249) 2.464 2.589 ( -1.107 1.289 1.534) 2.289 2.652 ( -0.304 -0.549 0.312) 0.701 2.727 ( 1.132 -4.526 -2.375) 5.235 2.827 ( 1.100 -0.118 -1.245) 1.665 2.872 ( -0.605 -1.830 -2.389) 3.070 2.917 ( 1.268 -0.518 -0.206) 1.385 3.007 ( -2.101 -0.777 0.590) 2.317 3.051 ( -0.736 -0.735 -2.380) 2.597 3.138 ( 1.493 0.991 2.204) 2.840 3.242 ( -1.290 -0.252 -2.882) 3.167 3.340 ( 1.806 -0.239 -1.094) 2.125 3.398 ( 1.175 0.291 1.395) 1.847 3.433 ( -0.948 0.401 -0.392) 1.101 3.516 ( -2.276 0.036 -0.422) 2.315 3.563 ( 1.215 0.553 -0.045) 1.336 3.610 ( -1.380 -0.618 -0.428) 1.571 3.691 ( 0.435 0.046 -0.444) 0.623 3.758 ( 1.000 0.260 -0.434) 1.120 3.889 ( 0.574 1.140 1.345) 1.854 3.934 ( -0.847 1.783 -0.558) 2.051 4.004 ( 0.211 -0.287 -0.322) 0.480 4.058 ( -0.018 0.649 0.750) 0.992 4.081 ( -0.081 -0.278 0.610) 0.676 4.267 ( -0.851 4.004 4.356) 5.977 4.408 ( 0.852 -5.742 -3.375) 6.715 ======================= Grid point 8 (5/52) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 10.746 5.067 12.985) 17.600 0.684 ( 5.657 10.447 13.968) 18.337 1.201 ( 6.272 6.532 19.693) 21.675 1.417 ( -0.617 0.477 1.188) 1.421 1.455 ( 0.673 2.014 5.009) 5.440 1.467 ( 2.517 0.616 -1.965) 3.252 1.839 ( -0.626 -1.729 -5.942) 6.220 1.932 ( -3.080 -1.635 -2.887) 4.527 1.974 ( -1.865 -2.365 -3.583) 4.681 2.076 ( 0.762 0.724 -0.324) 1.100 2.120 ( 0.381 0.308 -3.995) 4.025 2.142 ( 0.169 0.354 -1.677) 1.722 2.262 ( 1.535 0.902 -4.803) 5.123 2.292 ( 0.474 0.909 -3.697) 3.836 2.410 ( -2.572 -2.029 3.463) 4.767 2.457 ( 0.234 -1.499 3.585) 3.893 2.513 ( 0.095 2.026 4.252) 4.711 2.633 ( -1.385 -2.098 1.558) 2.958 2.672 ( -0.145 -2.049 -2.154) 2.976 2.719 ( 0.077 1.753 2.862) 3.357 2.792 ( 0.330 1.094 2.042) 2.340 2.940 ( -2.139 -1.413 0.238) 2.575 3.016 ( -0.297 -0.189 1.377) 1.421 3.090 ( -2.032 -2.054 -2.792) 4.018 3.124 ( -0.165 -0.237 -0.845) 0.893 3.151 ( -3.560 -5.730 -1.085) 6.832 3.290 ( -0.597 -3.072 -0.706) 3.209 3.318 ( -2.360 1.527 -2.172) 3.552 3.386 ( -0.170 0.718 -3.452) 3.530 3.437 ( -3.125 -2.393 -4.479) 5.962 3.526 ( -0.130 -3.059 -1.851) 3.578 3.570 ( 2.653 2.479 0.935) 3.750 3.616 ( 2.465 1.475 -0.589) 2.932 3.726 ( 1.572 1.683 -0.423) 2.341 3.760 ( -2.185 -0.483 -0.536) 2.302 3.830 ( 1.186 2.463 -0.140) 2.737 3.885 ( 3.135 1.893 -2.131) 4.238 3.982 ( 1.428 1.971 1.369) 2.793 4.034 ( 0.353 0.740 1.851) 2.025 4.072 ( 2.780 1.314 2.195) 3.778 4.103 ( 0.873 1.079 3.711) 3.962 4.600 ( -5.239 -4.837 -1.856) 7.368 ======================= Grid point 9 (6/52) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 6.410 4.807 11.089) 13.681 1.048 ( 2.900 10.747 11.691) 16.143 1.311 ( 0.921 -0.151 -1.336) 1.629 1.394 ( 3.556 -1.226 -2.424) 4.475 1.447 ( 0.292 2.127 -1.223) 2.471 1.752 ( -1.564 0.963 -1.912) 2.651 1.783 ( 0.019 -4.228 -4.703) 6.324 1.856 ( 0.160 3.368 11.560) 12.042 1.928 ( -0.346 4.089 3.914) 5.671 2.052 ( 1.878 1.594 -4.206) 4.874 2.080 ( -0.227 0.439 -1.172) 1.272 2.127 ( 0.217 -1.341 -2.472) 2.821 2.225 ( 0.164 3.197 -1.070) 3.375 2.283 ( 2.732 1.818 -1.179) 3.487 2.411 ( -2.164 -2.449 0.666) 3.335 2.476 ( -0.891 -3.324 3.721) 5.068 2.552 ( -0.233 0.673 -0.894) 1.144 2.574 ( 0.211 -4.099 -2.095) 4.608 2.664 ( -0.282 -1.041 3.673) 3.828 2.768 ( -1.067 -1.000 -0.271) 1.488 2.845 ( 0.290 0.501 1.538) 1.644 2.885 ( -4.456 -4.183 -1.312) 6.252 2.957 ( -1.155 -2.646 -3.226) 4.329 3.012 ( 0.029 -4.432 -0.603) 4.473 3.061 ( -0.942 -2.742 0.468) 2.937 3.150 ( 0.197 0.042 0.647) 0.677 3.211 ( -1.822 -0.335 -2.549) 3.151 3.322 ( -4.557 0.675 -0.548) 4.639 3.349 ( -3.817 -0.263 -1.893) 4.269 3.386 ( -4.998 -1.467 0.574) 5.241 3.469 ( -1.524 -0.957 -0.198) 1.810 3.606 ( 1.044 1.457 -1.947) 2.647 3.629 ( 6.630 1.332 0.914) 6.824 3.724 ( 2.415 -0.659 0.080) 2.504 3.796 ( 2.777 2.232 1.487) 3.860 3.869 ( 1.846 2.178 -0.359) 2.877 3.898 ( 1.512 4.116 -1.079) 4.516 4.013 ( 1.707 0.748 -0.749) 2.009 4.060 ( 1.086 0.639 0.506) 1.357 4.109 ( 2.741 -0.126 1.645) 3.199 4.184 ( -2.117 2.952 3.003) 4.713 4.474 ( -3.122 -5.054 -4.629) 7.531 ======================= Grid point 10 (7/52) ======================= q-point: (-0.57 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 1.165 1.692 4.379) 4.837 1.181 ( 6.189 -6.071 -4.709) 9.866 1.266 ( 2.944 1.101 1.812) 3.628 1.431 ( 1.535 2.662 0.655) 3.142 1.484 ( 2.137 1.910 3.076) 4.205 1.598 ( 0.280 -1.336 -4.252) 4.465 1.790 ( -0.487 2.600 1.214) 2.911 1.829 ( -5.438 1.691 -5.558) 7.958 2.013 ( -0.760 1.729 -3.291) 3.794 2.079 ( 1.092 -0.682 -1.201) 1.761 2.097 ( 1.688 2.886 0.471) 3.377 2.222 ( 1.512 0.239 -3.694) 3.999 2.233 ( 1.122 -1.295 6.132) 6.367 2.317 ( 0.844 0.570 1.339) 1.682 2.345 ( 0.176 -2.990 -0.866) 3.118 2.445 ( -0.623 -1.508 -0.826) 1.828 2.514 ( -0.260 -2.866 2.240) 3.647 2.588 ( -0.100 3.298 0.671) 3.367 2.672 ( -1.506 -2.768 0.892) 3.276 2.682 ( 0.556 -2.797 0.166) 2.857 2.812 ( -2.290 -0.595 1.008) 2.572 2.849 ( -1.782 0.037 -1.454) 2.300 2.913 ( -2.068 -3.187 1.245) 3.998 3.013 ( -0.238 1.210 1.578) 2.003 3.054 ( 1.179 -0.256 1.133) 1.655 3.130 ( -2.706 -1.486 -0.147) 3.090 3.231 ( -1.532 0.850 3.144) 3.599 3.293 ( -3.847 -0.892 -1.460) 4.211 3.339 ( -4.344 0.834 -1.807) 4.778 3.390 ( -6.981 -1.144 3.499) 7.892 3.489 ( -2.120 0.300 1.777) 2.783 3.585 ( 2.793 1.072 -2.404) 3.838 3.663 ( 5.444 1.080 0.843) 5.614 3.724 ( 3.131 -0.342 0.716) 3.230 3.807 ( 6.011 -0.529 -0.944) 6.107 3.907 ( 0.173 1.033 -0.166) 1.061 3.944 ( 2.230 2.063 0.392) 3.063 3.996 ( 1.653 1.523 -2.058) 3.047 4.065 ( 0.273 -0.276 -0.448) 0.593 4.119 ( 3.063 -1.007 0.908) 3.349 4.278 ( -3.027 4.040 0.698) 5.096 4.330 ( -2.405 -2.790 -4.565) 5.866 ======================= Grid point 11 (8/52) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 7.832 -10.095 -8.184) 15.173 1.041 ( 3.154 -10.093 -8.061) 13.296 1.341 ( 2.468 1.532 2.548) 3.864 1.378 ( 0.628 -1.427 0.595) 1.669 1.503 ( 2.730 -0.170 -0.900) 2.880 1.677 ( -1.374 -8.330 -10.702) 13.631 1.736 ( -2.221 6.893 4.430) 8.490 1.891 ( 1.156 2.138 2.438) 3.443 1.918 ( 1.480 -2.760 -4.448) 5.440 2.042 ( -1.288 0.093 1.255) 1.801 2.144 ( -0.481 0.433 1.150) 1.320 2.178 ( 1.252 4.044 1.745) 4.579 2.224 ( 1.026 -0.086 0.535) 1.160 2.305 ( -0.438 -1.209 0.460) 1.365 2.364 ( 0.046 1.207 -2.333) 2.627 2.433 ( -1.715 -0.075 -1.007) 1.990 2.495 ( 0.124 0.170 -1.330) 1.346 2.589 ( 1.377 1.305 -1.370) 2.340 2.676 ( -0.165 -2.321 0.682) 2.425 2.711 ( -0.080 1.491 -0.293) 1.522 2.816 ( -2.638 -1.367 1.080) 3.162 2.879 ( -4.750 0.277 2.684) 5.463 2.955 ( -1.920 2.572 5.146) 6.064 3.046 ( 1.021 2.535 -1.628) 3.181 3.063 ( -0.936 0.772 2.013) 2.350 3.125 ( 1.551 -1.739 1.587) 2.820 3.246 ( -6.884 -0.527 -1.544) 7.075 3.298 ( -1.504 0.642 2.358) 2.870 3.379 ( -1.728 1.563 6.189) 6.613 3.446 ( -5.476 -1.096 5.776) 8.034 3.506 ( -2.238 -0.598 1.025) 2.533 3.575 ( 3.470 1.269 -1.452) 3.970 3.685 ( 4.113 0.205 0.512) 4.149 3.720 ( 3.110 -0.755 -0.566) 3.250 3.781 ( 3.741 -1.002 -0.610) 3.920 3.869 ( 1.437 -1.582 -1.825) 2.811 3.963 ( 1.034 0.733 -1.076) 1.663 4.004 ( 1.927 0.382 -0.370) 1.999 4.039 ( 0.251 -0.420 -2.092) 2.148 4.111 ( 2.796 -1.964 0.913) 3.537 4.180 ( -1.252 -2.077 -6.268) 6.720 4.401 ( -3.342 6.745 0.398) 7.538 ======================= Grid point 12 (9/52) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 9.163 -12.085 -7.987) 17.141 0.719 ( 8.992 -13.697 -8.600) 18.504 1.122 ( 8.546 -21.800 -13.074) 26.818 1.406 ( -0.460 0.321 0.449) 0.719 1.440 ( 0.034 1.570 1.150) 1.946 1.523 ( 1.178 -1.783 0.533) 2.203 1.851 ( -2.736 4.688 -1.900) 5.751 1.898 ( -1.117 2.710 2.951) 4.160 1.986 ( 0.459 3.012 2.969) 4.254 2.106 ( -0.381 0.825 3.146) 3.275 2.161 ( -1.644 -0.840 1.117) 2.157 2.215 ( -0.108 -0.905 3.089) 3.221 2.278 ( -0.367 2.314 -1.311) 2.685 2.319 ( -0.104 3.403 -0.555) 3.449 2.340 ( -0.699 -0.353 -0.132) 0.794 2.411 ( -0.271 -0.282 -1.162) 1.226 2.479 ( 3.623 0.846 -2.567) 4.520 2.594 ( -2.264 1.406 -1.113) 2.888 2.634 ( 1.069 -0.258 -1.455) 1.824 2.714 ( 0.243 0.868 -0.679) 1.128 2.799 ( -2.325 -3.071 1.119) 4.012 2.920 ( -0.035 0.456 -0.192) 0.497 2.993 ( -0.854 -0.635 -1.689) 1.996 3.053 ( -3.839 3.705 -0.803) 5.396 3.106 ( -1.440 1.455 1.719) 2.673 3.180 ( -2.575 -0.114 3.149) 4.069 3.252 ( 0.137 4.158 0.991) 4.276 3.352 ( -2.317 0.281 1.760) 2.923 3.474 ( -2.112 -2.599 4.624) 5.709 3.518 ( 0.032 0.512 2.649) 2.699 3.540 ( -2.551 0.199 4.698) 5.349 3.598 ( 1.844 0.933 5.323) 5.710 3.646 ( 0.685 -2.675 -1.855) 3.326 3.723 ( 2.560 1.250 0.666) 2.926 3.766 ( 1.438 -0.204 -0.006) 1.452 3.843 ( 1.441 -0.247 -0.194) 1.474 3.944 ( 0.908 -0.985 -0.994) 1.668 3.975 ( 0.510 -1.358 -1.720) 2.250 4.002 ( 1.721 -0.586 -1.889) 2.622 4.047 ( -0.767 -1.883 -5.780) 6.128 4.100 ( 3.212 -2.010 -0.549) 3.829 4.486 ( -2.959 6.322 -2.640) 7.463 ======================= Grid point 13 (10/52) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 12.173 -12.158 -0.000) 17.205 0.430 ( 11.464 -16.739 -0.000) 20.289 0.648 ( 22.968 -19.635 -0.000) 30.217 1.423 ( -0.521 0.481 0.000) 0.709 1.475 ( -0.093 1.642 0.000) 1.645 1.502 ( 0.828 -1.911 -0.000) 2.082 1.890 ( -3.937 3.213 0.000) 5.081 1.979 ( -3.129 3.708 0.000) 4.852 2.048 ( 0.377 -0.585 -0.000) 0.696 2.127 ( -0.517 1.900 0.000) 1.969 2.181 ( -1.320 0.785 0.000) 1.536 2.231 ( -0.560 -1.277 0.000) 1.394 2.286 ( -1.131 0.040 0.000) 1.132 2.311 ( 0.507 -0.578 -0.000) 0.769 2.352 ( 0.806 0.777 -0.000) 1.119 2.395 ( 1.219 0.511 -0.000) 1.322 2.447 ( 2.643 -3.306 -0.000) 4.233 2.603 ( -4.772 0.487 0.000) 4.796 2.641 ( 1.920 3.451 -0.000) 3.949 2.736 ( -1.276 -1.681 0.000) 2.110 2.765 ( 1.876 0.995 -0.000) 2.123 2.908 ( 0.019 0.676 0.000) 0.676 2.955 ( 2.180 -2.137 -0.000) 3.052 3.120 ( -5.461 3.765 0.000) 6.633 3.146 ( -2.360 3.868 0.000) 4.531 3.215 ( -0.354 0.550 0.000) 0.654 3.307 ( 1.159 -0.351 -0.000) 1.211 3.351 ( -2.719 0.144 0.000) 2.723 3.487 ( -1.060 -0.355 0.000) 1.118 3.537 ( 1.410 -0.297 -0.000) 1.441 3.543 ( -0.591 -1.875 0.000) 1.966 3.618 ( -1.504 0.854 0.000) 1.730 3.726 ( -1.479 2.494 0.000) 2.899 3.768 ( 0.209 0.375 -0.000) 0.429 3.799 ( 1.631 2.413 -0.000) 2.913 3.820 ( -2.086 -1.481 0.000) 2.559 3.908 ( 2.023 0.008 -0.000) 2.023 3.931 ( -0.189 -2.275 -0.000) 2.283 3.961 ( 2.663 -1.967 -0.000) 3.310 3.975 ( 0.515 0.223 -0.000) 0.561 4.053 ( 2.153 -3.982 -0.000) 4.527 4.513 ( -1.116 2.795 0.000) 3.009 ======================= Grid point 15 (11/52) ======================= q-point: ( 0.14 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 6.091 8.175 11.881) 15.655 1.020 ( 9.754 1.097 9.839) 13.898 1.323 ( 0.629 1.012 -0.760) 1.413 1.346 ( -2.120 2.316 -3.159) 4.454 1.490 ( 3.029 1.700 -0.329) 3.489 1.729 ( -1.481 -1.106 -1.036) 2.119 1.790 ( -2.438 -0.651 -0.142) 2.527 1.888 ( 2.730 -1.128 7.380) 7.950 1.902 ( 4.114 0.697 2.254) 4.742 2.023 ( -0.274 1.470 -3.318) 3.640 2.095 ( 2.428 0.716 -3.071) 3.980 2.175 ( -0.234 -0.712 -3.668) 3.744 2.189 ( 1.474 0.607 2.540) 2.999 2.280 ( 2.358 3.003 -2.244) 4.428 2.399 ( -3.220 -2.071 0.361) 3.845 2.498 ( -2.705 -1.316 2.984) 4.238 2.527 ( -0.845 0.075 0.748) 1.131 2.620 ( -1.688 0.077 -1.632) 2.349 2.657 ( -0.293 -0.133 1.735) 1.764 2.757 ( -1.040 -0.856 1.821) 2.265 2.820 ( -3.463 -1.207 -0.412) 3.690 2.886 ( -1.919 -2.900 0.668) 3.541 2.937 ( -4.359 -1.316 -3.492) 5.739 3.064 ( -0.631 0.123 0.070) 0.646 3.075 ( -2.700 -0.221 -1.432) 3.064 3.133 ( -1.382 -0.267 1.635) 2.157 3.227 ( -0.774 -4.633 -1.810) 5.034 3.287 ( -0.680 -2.036 -1.426) 2.577 3.337 ( 0.272 -4.031 -3.046) 5.060 3.379 ( -0.377 -2.577 1.148) 2.847 3.498 ( -0.801 -4.349 -0.902) 4.514 3.587 ( 1.224 3.348 -0.736) 3.639 3.667 ( 2.017 3.572 -0.910) 4.202 3.731 ( -0.929 3.589 1.131) 3.876 3.763 ( 1.764 2.514 1.090) 3.259 3.862 ( 2.337 1.893 0.822) 3.118 3.918 ( 4.236 1.630 -0.946) 4.636 4.012 ( 0.901 1.755 -0.036) 1.973 4.050 ( 0.837 1.488 -0.672) 1.834 4.101 ( -0.813 1.463 0.816) 1.862 4.204 ( 4.022 -1.130 3.462) 5.426 4.466 ( -5.890 -3.257 -4.365) 8.022 ======================= Grid point 16 (12/52) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 2.150 0.753 3.684) 4.331 1.241 ( 3.220 5.538 6.637) 9.224 1.326 ( 4.244 0.258 -0.297) 4.262 1.375 ( -1.729 6.850 -0.675) 7.097 1.500 ( 6.156 0.022 0.284) 6.163 1.670 ( -3.815 -1.398 -4.890) 6.358 1.729 ( 1.890 -0.262 -3.308) 3.819 1.775 ( -0.045 -2.157 -2.700) 3.456 1.961 ( -0.726 2.643 -4.211) 5.024 2.070 ( 0.797 2.306 -1.440) 2.833 2.117 ( 2.503 0.041 -0.348) 2.527 2.195 ( 1.076 2.552 0.405) 2.799 2.282 ( 1.425 0.414 7.598) 7.742 2.306 ( 2.428 2.045 3.266) 4.555 2.376 ( -1.818 -0.366 -0.503) 1.921 2.473 ( -1.011 -3.049 -1.353) 3.486 2.549 ( -1.150 -1.296 1.632) 2.381 2.568 ( -0.211 -0.770 0.057) 0.800 2.675 ( -4.012 -2.409 -0.708) 4.734 2.731 ( -3.193 -2.557 -0.561) 4.129 2.773 ( -3.142 -3.646 1.052) 4.927 2.842 ( -1.295 -1.300 -0.976) 2.078 2.922 ( -2.361 -2.663 1.417) 3.831 3.015 ( -0.712 -2.725 -0.486) 2.858 3.069 ( -2.262 0.158 0.366) 2.296 3.125 ( 0.742 -3.250 1.729) 3.756 3.189 ( -1.026 -0.641 0.301) 1.247 3.243 ( -3.270 0.276 0.052) 3.282 3.285 ( -1.955 -0.232 1.716) 2.611 3.355 ( -3.310 -4.836 1.519) 6.054 3.470 ( -0.449 0.060 1.125) 1.212 3.605 ( 2.920 1.813 -0.899) 3.552 3.695 ( 2.428 2.322 -0.786) 3.450 3.770 ( 1.206 0.500 0.797) 1.530 3.855 ( 0.905 4.354 1.242) 4.617 3.905 ( 5.364 1.450 -1.363) 5.722 3.933 ( 2.537 3.012 0.883) 4.036 4.022 ( 2.520 0.170 -2.742) 3.728 4.057 ( -0.132 2.379 -1.207) 2.671 4.141 ( -1.135 3.461 0.332) 3.658 4.221 ( 2.894 -1.666 1.821) 3.804 4.332 ( -4.493 -3.879 -5.723) 8.246 ======================= Grid point 17 (13/52) ======================= q-point: (-0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 1.567 -4.030 -2.729) 5.113 1.242 ( 6.347 -6.636 -2.742) 9.584 1.342 ( 1.971 3.384 0.852) 4.008 1.416 ( 0.633 -0.637 -4.752) 4.836 1.559 ( 1.235 0.461 -1.736) 2.180 1.605 ( 3.071 4.737 2.508) 6.177 1.676 ( -2.551 1.283 -1.273) 3.127 1.836 ( 0.599 3.529 4.750) 5.947 1.971 ( 0.506 4.505 -1.997) 4.954 2.060 ( 1.541 -1.695 -2.851) 3.658 2.143 ( 2.053 3.137 0.180) 3.753 2.171 ( 1.907 -0.791 -2.365) 3.140 2.278 ( -2.187 -6.473 0.310) 6.840 2.305 ( 0.786 -0.483 -2.623) 2.780 2.371 ( 0.322 -1.784 -0.629) 1.919 2.416 ( 2.035 0.104 -1.424) 2.486 2.506 ( -3.804 -3.116 -1.076) 5.033 2.588 ( 0.464 1.408 -1.192) 1.902 2.651 ( -3.161 -0.724 0.527) 3.285 2.722 ( -4.270 -0.167 1.817) 4.644 2.755 ( -5.122 -1.885 2.188) 5.881 2.831 ( -0.581 -2.543 1.379) 2.950 2.910 ( -2.161 -0.923 3.783) 4.453 3.018 ( -2.558 1.784 1.262) 3.364 3.047 ( 1.199 -0.867 0.598) 1.596 3.162 ( -1.679 -0.545 -0.049) 1.766 3.200 ( -1.045 -1.027 2.175) 2.622 3.241 ( -0.651 0.904 0.564) 1.249 3.329 ( -3.890 0.189 5.140) 6.449 3.379 ( -2.608 -0.710 7.432) 7.908 3.498 ( -1.197 -0.714 3.312) 3.593 3.619 ( 4.642 1.540 -1.217) 5.040 3.711 ( 1.138 0.816 -0.403) 1.457 3.779 ( 2.190 -0.279 0.086) 2.210 3.868 ( 4.079 -0.531 -2.809) 4.981 3.908 ( 2.170 1.037 -1.490) 2.829 3.958 ( 2.440 0.644 -4.328) 5.010 3.993 ( 0.530 3.794 -1.399) 4.079 4.058 ( 0.374 -0.707 -0.530) 0.960 4.176 ( -2.657 -2.024 -4.665) 5.738 4.195 ( 3.543 -0.975 0.374) 3.694 4.262 ( -2.651 4.144 0.583) 4.954 ======================= Grid point 18 (14/52) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 7.333 -10.393 -5.946) 14.041 1.058 ( 9.306 -11.518 -2.994) 15.107 1.359 ( -1.105 1.441 -1.507) 2.360 1.404 ( 0.809 1.900 0.771) 2.204 1.540 ( 1.056 -4.291 -2.390) 5.024 1.575 ( 7.289 -4.728 -2.860) 9.147 1.739 ( -2.193 3.543 0.619) 4.213 1.875 ( 0.813 -2.694 -2.320) 3.647 1.975 ( 1.309 0.543 4.137) 4.373 2.046 ( -0.826 3.781 1.724) 4.236 2.162 ( -1.094 -0.729 0.239) 1.337 2.185 ( 0.557 2.932 1.374) 3.286 2.253 ( 0.920 0.738 -1.822) 2.171 2.314 ( 0.997 -1.053 -1.262) 1.923 2.327 ( -1.849 1.048 1.857) 2.822 2.389 ( 0.447 2.580 -1.504) 3.020 2.470 ( -2.120 1.060 -1.805) 2.979 2.564 ( 0.229 -0.135 -2.938) 2.950 2.661 ( -1.870 0.152 -0.610) 1.973 2.714 ( -0.424 -1.311 0.588) 1.498 2.755 ( -6.514 0.011 0.504) 6.533 2.854 ( -3.334 2.413 1.833) 4.506 2.947 ( -3.363 -1.616 1.631) 4.072 3.026 ( -1.224 -0.724 -2.007) 2.460 3.085 ( -0.897 0.223 0.438) 1.023 3.141 ( 0.283 1.794 0.757) 1.968 3.204 ( 0.023 1.047 2.426) 2.642 3.315 ( -0.198 0.603 3.640) 3.695 3.442 ( -3.944 -0.311 7.189) 8.206 3.484 ( -3.366 -0.893 6.407) 7.292 3.553 ( 2.356 0.332 3.856) 4.531 3.617 ( 2.689 0.888 0.684) 2.913 3.695 ( 0.819 -1.262 -1.812) 2.355 3.762 ( 1.962 -1.405 -0.568) 2.480 3.800 ( 1.573 -0.682 -2.876) 3.348 3.873 ( 2.324 0.463 -3.494) 4.222 3.936 ( 0.548 2.253 -2.296) 3.263 3.992 ( 0.054 0.688 -3.694) 3.758 4.031 ( 0.659 -1.070 -1.222) 1.753 4.074 ( 0.000 -2.456 -2.306) 3.369 4.177 ( 2.195 -2.714 0.584) 3.539 4.356 ( -1.757 6.161 0.054) 6.407 ======================= Grid point 19 (15/52) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 10.973 -10.972 -0.000) 15.518 0.832 ( 10.226 -15.319 -0.000) 18.418 1.243 ( 18.748 -16.429 -0.000) 24.927 1.391 ( -2.064 2.091 0.000) 2.938 1.456 ( 1.602 1.135 -0.000) 1.963 1.555 ( 2.250 -1.520 -0.000) 2.716 1.783 ( -3.587 3.170 0.000) 4.787 1.877 ( -3.282 2.217 0.000) 3.961 2.039 ( -1.807 2.066 0.000) 2.744 2.096 ( -1.165 -1.171 0.000) 1.652 2.145 ( -0.649 1.447 0.000) 1.586 2.222 ( -3.556 0.519 0.000) 3.594 2.242 ( 0.512 0.554 -0.000) 0.755 2.302 ( -1.038 1.914 0.000) 2.178 2.358 ( 0.849 -0.412 -0.000) 0.944 2.412 ( -0.418 -1.563 -0.000) 1.618 2.502 ( 1.359 1.087 -0.000) 1.740 2.541 ( -0.737 4.447 0.000) 4.508 2.649 ( 1.400 0.045 -0.000) 1.401 2.722 ( -0.131 0.549 0.000) 0.564 2.754 ( -2.207 0.059 0.000) 2.208 2.921 ( -2.595 -0.810 0.000) 2.718 2.935 ( -5.132 4.198 0.000) 6.631 3.003 ( 1.553 0.970 -0.000) 1.831 3.077 ( -1.752 0.753 0.000) 1.907 3.209 ( 2.017 3.275 -0.000) 3.846 3.260 ( -3.102 3.045 0.000) 4.347 3.335 ( 0.509 -1.608 -0.000) 1.687 3.468 ( -3.569 -2.745 0.000) 4.502 3.529 ( -2.156 -0.847 0.000) 2.316 3.570 ( 2.475 2.284 -0.000) 3.367 3.630 ( 1.260 -3.610 -0.000) 3.823 3.700 ( -0.192 0.702 0.000) 0.728 3.762 ( -0.827 0.645 0.000) 1.048 3.787 ( 0.447 0.431 -0.000) 0.620 3.816 ( 0.187 0.044 -0.000) 0.192 3.942 ( -0.632 -0.750 0.000) 0.981 3.947 ( 2.399 0.593 -0.000) 2.471 3.993 ( 0.744 -1.835 -0.000) 1.981 4.036 ( 2.799 -1.541 -0.000) 3.195 4.132 ( 0.505 -3.891 -0.000) 3.924 4.435 ( -1.541 4.626 0.000) 4.876 ======================= Grid point 20 (16/52) ======================= q-point: (-0.14 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 10.704 -11.812 6.697) 17.290 0.681 ( 12.778 -6.510 11.113) 18.142 1.144 ( 22.370 -8.497 12.195) 26.858 1.408 ( 0.149 0.550 -0.087) 0.577 1.461 ( -0.292 -0.247 -1.044) 1.112 1.518 ( 2.472 -1.532 -0.900) 3.045 1.837 ( -4.506 1.541 1.026) 4.872 1.896 ( -4.152 2.446 -1.688) 5.106 1.997 ( -3.220 -0.085 -4.508) 5.540 2.096 ( -1.349 0.638 -1.078) 1.841 2.175 ( 1.895 1.642 -1.819) 3.097 2.202 ( 0.287 -0.249 -2.849) 2.874 2.259 ( -3.874 0.389 2.111) 4.429 2.310 ( -1.308 -1.506 0.147) 2.000 2.356 ( -2.738 2.714 -0.491) 3.886 2.415 ( 1.651 -0.214 0.995) 1.939 2.498 ( 1.038 -3.644 3.561) 5.200 2.574 ( 0.052 0.376 0.442) 0.582 2.669 ( -1.009 0.094 -0.706) 1.235 2.715 ( 1.572 0.217 0.729) 1.746 2.789 ( 0.279 2.116 0.608) 2.219 2.932 ( 0.409 -0.024 1.428) 1.485 2.978 ( -2.382 2.549 1.023) 3.636 3.054 ( -0.882 3.747 -0.879) 3.949 3.105 ( -2.401 3.010 -1.207) 4.035 3.179 ( 0.599 -1.948 -3.712) 4.235 3.288 ( -0.420 0.277 -2.046) 2.107 3.335 ( -1.906 4.336 0.943) 4.829 3.421 ( -2.514 1.999 -4.649) 5.651 3.500 ( -0.848 1.378 -2.934) 3.351 3.565 ( 1.095 -1.425 -3.604) 4.027 3.602 ( 1.415 -2.268 -5.028) 5.694 3.619 ( -0.406 -0.712 0.783) 1.134 3.734 ( -1.081 -0.146 -0.684) 1.287 3.782 ( 1.374 -0.848 -0.364) 1.656 3.872 ( 1.331 -0.737 1.055) 1.852 3.926 ( 1.721 -2.881 0.761) 3.441 3.976 ( 0.105 -0.276 2.473) 2.491 4.011 ( 1.058 -0.739 1.732) 2.160 4.027 ( 0.783 -0.578 3.059) 3.210 4.088 ( 1.193 -2.239 2.691) 3.698 4.508 ( -4.672 2.867 1.989) 5.832 ======================= Grid point 22 (17/52) ======================= q-point: ( 0.14 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -5.276 1.621 -4.499) 7.121 1.199 ( 3.677 5.936 7.275) 10.084 1.257 ( -1.144 2.704 -1.548) 3.320 1.409 ( 6.165 0.390 1.735) 6.416 1.486 ( -5.045 2.044 -3.516) 6.480 1.626 ( 1.460 1.414 1.741) 2.676 1.780 ( 1.939 -1.230 -0.608) 2.375 1.877 ( 0.790 -4.017 -1.455) 4.345 1.969 ( 4.958 -1.808 -4.012) 6.629 2.056 ( 1.193 1.518 -3.159) 3.702 2.123 ( -0.835 1.934 0.544) 2.176 2.175 ( -1.844 0.486 -2.801) 3.388 2.265 ( 0.879 2.018 1.296) 2.554 2.323 ( 0.464 -0.144 1.893) 1.955 2.353 ( -0.636 1.116 4.586) 4.762 2.449 ( -3.096 -0.088 -0.273) 3.110 2.519 ( -3.544 -0.172 1.565) 3.878 2.594 ( 0.561 -1.310 -2.347) 2.746 2.630 ( -1.571 -0.785 -1.839) 2.543 2.712 ( -0.667 0.233 2.808) 2.895 2.804 ( 0.180 -1.818 2.283) 2.924 2.856 ( -0.411 -1.665 0.887) 1.931 2.918 ( -1.858 -1.655 0.193) 2.496 3.008 ( -1.708 -0.040 -0.321) 1.738 3.049 ( -1.624 -1.033 1.205) 2.271 3.166 ( -0.875 0.459 1.602) 1.882 3.224 ( 0.413 -2.319 1.467) 2.774 3.277 ( 1.457 -5.070 0.599) 5.309 3.318 ( 1.896 -6.732 -1.529) 7.159 3.390 ( -1.649 -3.962 1.055) 4.419 3.474 ( -0.390 -1.891 -0.561) 2.010 3.609 ( 1.564 2.621 0.486) 3.091 3.667 ( 0.350 5.413 -0.426) 5.441 3.720 ( -1.418 2.686 -0.177) 3.043 3.810 ( 1.234 5.183 1.561) 5.552 3.905 ( 0.647 1.361 -0.529) 1.597 3.951 ( 1.005 1.767 0.273) 2.051 4.012 ( 1.179 2.554 -0.838) 2.935 4.058 ( 2.036 0.215 -1.473) 2.522 4.085 ( -1.286 0.910 -0.716) 1.730 4.294 ( -1.160 -2.188 -2.911) 3.822 4.332 ( 1.444 -2.061 0.161) 2.522 ======================= Grid point 23 (18/52) ======================= q-point: ( 0.29 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -4.781 4.227 -2.250) 6.767 1.218 ( -6.294 4.841 -6.177) 10.060 1.362 ( 0.223 1.812 -0.366) 1.862 1.435 ( 4.017 0.457 -0.296) 4.054 1.484 ( -0.245 3.185 -0.570) 3.245 1.661 ( 3.036 -1.094 2.700) 4.208 1.763 ( 3.858 -5.868 -2.366) 7.410 1.823 ( 4.693 2.625 5.136) 7.436 1.910 ( 1.534 2.447 -2.776) 4.006 2.055 ( -1.852 4.858 -3.823) 6.453 2.124 ( -0.001 0.774 -1.966) 2.113 2.177 ( 0.270 2.321 0.398) 2.370 2.249 ( 0.653 1.005 -3.540) 3.737 2.324 ( -4.774 -3.006 0.756) 5.692 2.401 ( -5.112 1.293 -1.908) 5.608 2.461 ( 0.549 -1.560 -0.315) 1.683 2.509 ( 2.400 -4.079 0.767) 4.794 2.567 ( -1.563 -0.685 0.989) 1.973 2.614 ( -0.603 1.076 -0.075) 1.236 2.728 ( -1.725 -3.184 0.428) 3.646 2.757 ( 0.866 -6.936 -1.247) 7.100 2.856 ( -1.731 -2.593 5.335) 6.179 2.905 ( -3.122 0.201 0.628) 3.191 3.001 ( 0.558 -3.840 1.392) 4.122 3.068 ( 0.102 1.251 1.682) 2.099 3.164 ( 0.941 -4.289 -0.057) 4.392 3.197 ( -1.127 -0.941 2.766) 3.132 3.242 ( 1.259 1.350 3.728) 4.160 3.299 ( -1.928 -1.914 1.572) 3.139 3.379 ( -0.839 -2.779 6.481) 7.101 3.489 ( -0.106 0.532 3.367) 3.411 3.652 ( 2.721 2.302 -0.187) 3.569 3.702 ( 0.610 1.311 -1.016) 1.767 3.761 ( -1.270 3.821 -1.218) 4.207 3.866 ( -0.245 1.458 -1.965) 2.459 3.926 ( -0.156 3.639 -1.372) 3.893 3.961 ( 3.487 0.533 -2.521) 4.336 4.013 ( 3.244 -0.540 -3.108) 4.525 4.054 ( 0.160 1.682 -0.547) 1.776 4.102 ( -3.278 3.686 -1.000) 5.034 4.188 ( -2.346 -1.385 -3.679) 4.578 4.317 ( 4.699 -2.963 1.479) 5.748 ======================= Grid point 24 (19/52) ======================= q-point: (-0.57 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -0.265 -0.741 -0.199) 0.812 1.195 ( -3.062 0.160 -5.504) 6.300 1.336 ( -0.805 5.135 -2.673) 5.845 1.407 ( 6.882 -2.943 -1.440) 7.622 1.489 ( -4.673 -1.377 -0.568) 4.905 1.682 ( 3.178 0.075 -0.000) 3.179 1.716 ( 2.203 0.458 1.778) 2.868 1.931 ( -0.577 2.023 1.029) 2.342 1.963 ( 4.902 3.558 2.268) 6.468 2.091 ( 0.681 4.410 0.454) 4.485 2.128 ( -2.583 0.311 0.261) 2.614 2.191 ( 1.540 0.094 -1.727) 2.316 2.228 ( 0.505 2.231 -1.961) 3.013 2.280 ( -0.191 -3.857 0.150) 3.865 2.346 ( -0.847 -2.173 -2.604) 3.496 2.381 ( -3.164 -3.261 -1.235) 4.708 2.455 ( 1.542 -2.070 -1.643) 3.060 2.570 ( -2.232 0.855 -0.216) 2.400 2.609 ( 1.427 -1.344 -2.302) 3.023 2.639 ( -4.661 -1.674 0.639) 4.994 2.735 ( -2.384 -1.483 1.345) 3.113 2.855 ( 1.869 -2.459 1.407) 3.394 2.930 ( -3.928 0.585 0.734) 4.038 2.974 ( -2.228 -1.233 0.969) 2.725 3.069 ( 0.198 -0.920 -2.569) 2.736 3.181 ( 1.982 1.149 4.434) 4.991 3.207 ( 0.615 -1.734 0.787) 2.001 3.317 ( 0.075 -0.260 5.734) 5.741 3.391 ( -0.882 2.097 7.288) 7.634 3.449 ( -2.029 -0.520 5.440) 5.829 3.577 ( 1.202 0.026 6.824) 6.929 3.647 ( 2.100 0.661 -3.382) 4.035 3.698 ( -0.880 0.261 -1.035) 1.383 3.785 ( 0.145 1.701 -1.550) 2.306 3.822 ( 0.244 0.033 -4.604) 4.610 3.885 ( 0.361 0.207 -6.517) 6.530 3.927 ( 2.671 1.084 -2.790) 4.011 3.985 ( 0.340 -0.031 -0.268) 0.434 4.042 ( -0.473 0.173 -1.464) 1.548 4.098 ( -0.895 -1.058 -0.506) 1.476 4.200 ( -1.106 2.941 -1.059) 3.316 4.306 ( 3.016 -0.820 1.875) 3.645 ======================= Grid point 26 (20/52) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 8.732 -8.742 -0.000) 12.356 1.150 ( 3.672 -6.939 -0.000) 7.851 1.305 ( -1.823 0.168 0.000) 1.831 1.432 ( 2.431 2.570 -0.000) 3.537 1.490 ( -4.539 2.878 0.000) 5.375 1.698 ( 4.650 0.363 -0.000) 4.664 1.718 ( 0.730 -1.456 -0.000) 1.629 1.901 ( 5.659 -5.917 -0.000) 8.188 1.981 ( -1.404 -1.668 0.000) 2.181 2.111 ( 2.761 0.816 -0.000) 2.879 2.127 ( -2.244 -3.013 0.000) 3.756 2.182 ( -2.545 -1.459 0.000) 2.934 2.239 ( -0.069 0.701 0.000) 0.705 2.303 ( -0.723 0.171 0.000) 0.743 2.327 ( -1.748 5.793 0.000) 6.051 2.378 ( -2.459 6.466 0.000) 6.917 2.428 ( 1.723 -0.099 -0.000) 1.726 2.536 ( -0.066 -3.075 -0.000) 3.076 2.616 ( -2.004 4.237 0.000) 4.687 2.651 ( -3.839 1.218 0.000) 4.028 2.745 ( -1.166 1.827 0.000) 2.167 2.843 ( 2.870 -1.596 -0.000) 3.283 2.937 ( -4.041 -1.286 0.000) 4.241 2.968 ( 0.129 1.478 0.000) 1.484 3.047 ( -1.399 1.418 0.000) 1.992 3.197 ( 2.479 -0.212 -0.000) 2.488 3.241 ( 1.054 1.318 -0.000) 1.688 3.369 ( 1.094 -0.751 -0.000) 1.327 3.460 ( -2.399 -1.904 0.000) 3.063 3.500 ( -1.634 0.065 0.000) 1.635 3.594 ( 1.631 -0.480 -0.000) 1.700 3.670 ( 0.310 1.186 0.000) 1.226 3.688 ( -0.319 0.101 0.000) 0.335 3.755 ( -0.519 -2.230 -0.000) 2.290 3.796 ( 0.617 -0.010 -0.000) 0.617 3.812 ( -0.128 0.885 0.000) 0.894 3.927 ( -0.166 0.649 0.000) 0.670 3.974 ( 0.918 0.014 -0.000) 0.918 4.028 ( 0.564 -1.010 -0.000) 1.156 4.083 ( 1.245 -0.544 -0.000) 1.358 4.185 ( -0.319 -2.953 -0.000) 2.970 4.348 ( -0.793 3.547 0.000) 3.634 ======================= Grid point 27 (21/52) ======================= q-point: (-0.29 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 10.273 -7.239 6.003) 13.928 0.996 ( 8.726 -12.456 3.761) 15.667 1.355 ( -1.767 1.446 0.705) 2.390 1.437 ( 1.990 0.082 0.155) 1.998 1.518 ( -0.061 -1.710 0.476) 1.776 1.667 ( 12.188 -3.983 3.871) 13.394 1.745 ( -2.923 2.165 0.695) 3.704 1.848 ( 1.415 -2.526 1.490) 3.256 1.940 ( -3.167 -0.601 -4.073) 5.194 2.029 ( -5.863 -0.132 -2.567) 6.401 2.162 ( -1.639 1.316 -0.860) 2.271 2.192 ( -1.890 -2.216 2.949) 4.145 2.239 ( -0.513 -0.458 0.125) 0.700 2.287 ( -1.727 -0.345 0.590) 1.857 2.330 ( 2.176 0.366 -1.863) 2.888 2.436 ( 1.607 1.307 1.096) 2.344 2.533 ( 0.921 -1.080 2.102) 2.536 2.550 ( -1.743 6.010 1.502) 6.435 2.644 ( -1.475 0.644 -1.310) 2.075 2.698 ( 0.170 3.779 0.569) 3.825 2.783 ( -0.909 3.688 -0.481) 3.828 2.834 ( -0.251 1.193 1.461) 1.902 2.922 ( 0.050 2.464 -2.386) 3.431 3.017 ( -0.256 2.957 0.225) 2.977 3.082 ( 0.056 -0.173 1.467) 1.478 3.202 ( 0.495 3.624 -2.777) 4.592 3.225 ( -0.422 1.338 -2.506) 2.872 3.303 ( 1.092 -1.418 -4.556) 4.895 3.377 ( -3.110 -1.559 -5.375) 6.403 3.456 ( -0.420 1.879 -4.613) 4.998 3.587 ( -0.513 -0.622 -8.220) 8.260 3.636 ( 0.711 -1.306 3.632) 3.925 3.683 ( 1.550 -1.406 1.329) 2.479 3.728 ( -0.630 -3.447 0.995) 3.643 3.813 ( 1.072 -0.223 1.709) 2.030 3.890 ( -0.287 -0.467 4.212) 4.248 3.961 ( -1.602 0.322 3.836) 4.170 3.990 ( 0.994 -0.622 1.904) 2.236 4.015 ( -0.097 -1.402 1.954) 2.407 4.071 ( 2.124 -1.175 -0.687) 2.523 4.138 ( 0.309 -3.056 1.074) 3.254 4.398 ( -3.598 3.587 -0.454) 5.101 ======================= Grid point 28 (22/52) ======================= q-point: (-0.14 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 9.086 -6.906 7.337) 13.567 1.036 ( 10.503 -2.670 11.196) 15.581 1.336 ( 0.052 -1.483 -2.051) 2.532 1.420 ( -0.495 -3.183 -2.221) 3.913 1.474 ( -0.013 -0.755 -0.390) 0.850 1.733 ( 3.928 -0.308 5.196) 6.521 1.774 ( 3.883 -0.757 3.728) 5.436 1.837 ( -1.491 -0.396 -1.981) 2.511 1.898 ( -0.681 0.888 2.237) 2.501 2.041 ( -4.867 2.758 -0.576) 5.624 2.132 ( -1.952 -1.929 -2.679) 3.835 2.159 ( -1.117 0.154 -1.690) 2.032 2.252 ( -0.846 -2.188 2.127) 3.166 2.302 ( 1.968 1.687 -0.419) 2.626 2.358 ( -0.362 0.850 3.149) 3.281 2.440 ( 1.958 -0.453 -1.910) 2.773 2.544 ( -1.254 -1.657 2.188) 3.017 2.570 ( -0.248 -0.242 -1.658) 1.694 2.636 ( 0.012 1.751 -1.322) 2.194 2.736 ( -1.434 -0.189 1.441) 2.042 2.838 ( 2.547 0.862 2.221) 3.487 2.894 ( -0.932 3.594 -5.201) 6.390 2.929 ( -3.858 4.822 -1.382) 6.328 3.030 ( -0.352 -2.538 -2.902) 3.871 3.053 ( 0.835 2.777 -2.261) 3.677 3.164 ( 0.948 -2.803 -1.254) 3.214 3.245 ( 0.527 2.114 -1.766) 2.804 3.321 ( -1.874 8.081 1.174) 8.378 3.331 ( -1.655 4.354 -1.961) 5.054 3.423 ( -0.266 1.973 -5.767) 6.101 3.487 ( -0.224 1.101 -2.673) 2.899 3.618 ( -0.300 -4.355 1.193) 4.525 3.653 ( 2.401 -5.154 0.355) 5.697 3.712 ( -0.951 -0.095 -0.201) 0.977 3.815 ( 2.004 -3.098 0.553) 3.731 3.885 ( -0.248 -1.996 0.503) 2.073 3.963 ( 1.521 -2.725 -0.524) 3.164 4.007 ( -0.994 -1.689 2.386) 3.088 4.043 ( 1.253 -0.326 0.909) 1.582 4.063 ( -1.275 -0.362 2.410) 2.750 4.173 ( 2.626 1.524 4.663) 5.564 4.432 ( -5.695 1.907 -1.086) 6.103 ======================= Grid point 59 (23/52) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 9.134 6.610 9.064) 14.467 0.955 ( 9.754 9.659 8.619) 16.209 1.346 ( 2.705 1.927 -0.148) 3.325 1.419 ( -1.315 1.777 -0.805) 2.353 1.526 ( 3.809 0.814 -0.231) 3.901 1.606 ( 5.404 10.326 15.161) 19.123 1.775 ( -3.595 -3.419 -2.928) 5.761 1.884 ( -2.014 -3.638 -4.795) 6.347 1.903 ( 2.324 0.338 1.506) 2.790 2.057 ( -2.602 -0.931 -2.059) 3.446 2.154 ( -0.105 0.795 -1.315) 1.541 2.177 ( 3.372 0.362 -2.173) 4.027 2.239 ( -1.896 -0.097 -3.225) 3.743 2.316 ( -0.231 0.261 1.138) 1.190 2.341 ( -0.923 -2.877 1.836) 3.536 2.434 ( -0.649 -0.168 1.970) 2.081 2.545 ( -2.272 1.738 0.007) 2.860 2.612 ( 1.304 -0.825 3.684) 3.994 2.639 ( 0.875 -2.081 -2.576) 3.426 2.716 ( -2.544 -0.798 1.142) 2.901 2.791 ( -1.452 0.916 3.348) 3.763 2.859 ( -3.839 -3.165 -3.420) 6.037 2.950 ( -4.187 -5.040 -1.679) 6.764 3.028 ( -0.386 -3.407 -1.005) 3.573 3.072 ( 1.498 0.554 -0.538) 1.685 3.152 ( -0.052 2.400 -0.634) 2.483 3.220 ( -4.856 -1.400 -1.137) 5.180 3.275 ( -0.751 -2.899 -2.566) 3.944 3.341 ( -0.229 -3.436 -4.061) 5.325 3.380 ( -2.290 -2.296 -6.487) 7.253 3.481 ( -0.280 0.166 -3.856) 3.870 3.636 ( 0.630 2.638 0.380) 2.739 3.696 ( 3.650 1.546 2.042) 4.459 3.744 ( 1.140 0.152 0.309) 1.191 3.798 ( 2.046 3.008 0.811) 3.728 3.898 ( 1.232 3.538 0.991) 3.875 3.963 ( 2.507 1.661 -0.623) 3.071 4.021 ( 0.802 1.852 1.820) 2.718 4.051 ( 0.344 -0.031 2.092) 2.121 4.108 ( 1.253 -0.662 3.876) 4.127 4.136 ( 1.850 0.713 0.997) 2.219 4.445 ( -5.989 -4.131 -1.030) 7.348 ======================= Grid point 60 (24/52) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 5.055 3.321 4.735) 7.681 1.227 ( 4.280 5.986 6.826) 10.037 1.345 ( 3.978 -0.199 -1.823) 4.380 1.451 ( 1.104 3.410 1.115) 3.754 1.503 ( 6.045 -1.528 -1.030) 6.320 1.679 ( -1.978 -3.992 -2.845) 5.286 1.769 ( -2.243 -0.466 -2.190) 3.169 1.819 ( -2.444 0.941 -1.558) 3.047 1.981 ( -2.081 -0.628 2.233) 3.116 2.090 ( 1.102 -0.149 1.544) 1.903 2.140 ( 2.841 2.789 3.725) 5.452 2.153 ( 3.823 1.626 1.176) 4.318 2.241 ( -3.105 2.189 -0.067) 3.799 2.318 ( 1.559 -1.117 0.076) 1.920 2.377 ( -0.296 2.428 1.509) 2.874 2.443 ( 1.470 -0.246 0.450) 1.557 2.516 ( -0.410 -3.345 -2.415) 4.146 2.585 ( 1.245 0.118 0.887) 1.533 2.634 ( -0.628 -1.307 0.172) 1.460 2.701 ( -3.042 -2.085 -1.681) 4.053 2.763 ( -5.183 -1.250 -2.724) 5.987 2.838 ( -5.490 -3.663 -1.605) 6.792 2.882 ( 0.758 1.776 2.338) 3.032 2.974 ( -1.024 -0.675 -0.285) 1.259 3.056 ( 2.769 -1.320 -0.862) 3.186 3.142 ( -2.627 0.844 -2.626) 3.809 3.201 ( -2.369 0.412 -0.209) 2.413 3.227 ( -4.248 -1.967 0.020) 4.681 3.265 ( -2.355 -1.348 -1.334) 3.024 3.302 ( -3.591 -0.203 -1.757) 4.003 3.457 ( -0.233 0.388 0.054) 0.456 3.645 ( 1.343 0.621 -1.742) 2.286 3.735 ( 2.675 0.949 0.640) 2.909 3.750 ( 3.239 -0.008 0.435) 3.268 3.875 ( 2.553 2.327 2.081) 4.033 3.932 ( 3.718 0.220 -0.094) 3.725 3.984 ( 2.109 2.389 -0.831) 3.294 4.046 ( 1.319 0.148 -0.696) 1.499 4.074 ( 1.725 -0.460 1.641) 2.424 4.138 ( 2.959 -1.967 2.355) 4.262 4.190 ( -3.119 3.644 2.964) 5.639 4.345 ( -4.582 -4.045 -3.623) 7.106 ======================= Grid point 61 (25/52) ======================= q-point: (-0.57 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 1.413 -2.800 -3.325) 4.571 1.202 ( 8.016 -6.615 -6.512) 12.265 1.351 ( 3.842 1.588 1.921) 4.579 1.415 ( 2.996 -4.374 -0.773) 5.358 1.568 ( 3.730 -2.058 0.095) 4.261 1.641 ( -1.037 6.390 3.026) 7.146 1.779 ( -2.738 1.842 -3.818) 5.047 1.799 ( -2.601 0.283 3.459) 4.337 1.977 ( -0.680 -1.711 0.541) 1.919 2.092 ( 1.881 -0.683 0.135) 2.005 2.159 ( -0.264 0.154 -3.989) 4.001 2.168 ( 1.895 -2.826 -0.584) 3.453 2.225 ( 0.418 -3.323 -2.321) 4.075 2.325 ( 1.531 0.864 -1.386) 2.239 2.345 ( 0.198 -0.611 1.819) 1.929 2.458 ( 0.727 0.471 -1.206) 1.485 2.510 ( -0.203 1.858 -0.517) 1.939 2.613 ( -0.257 -0.538 1.295) 1.425 2.650 ( -2.002 1.298 0.838) 2.529 2.675 ( -0.589 3.526 1.597) 3.915 2.747 ( -4.198 0.407 0.873) 4.307 2.823 ( -4.820 3.206 0.464) 5.807 2.877 ( 0.769 -0.678 -1.296) 1.652 3.006 ( -3.212 0.949 0.919) 3.474 3.087 ( 1.017 0.407 5.347) 5.459 3.105 ( -0.366 1.719 -3.473) 3.893 3.182 ( -1.068 -1.068 -0.310) 1.542 3.234 ( -4.773 -0.790 3.449) 5.941 3.281 ( -3.578 1.008 2.559) 4.513 3.302 ( -3.223 1.339 0.344) 3.507 3.459 ( -0.775 -0.423 0.002) 0.883 3.636 ( 2.139 -0.131 0.463) 2.192 3.740 ( 2.513 -0.166 -1.039) 2.724 3.754 ( 2.119 -0.461 0.664) 2.268 3.866 ( 4.252 -2.806 -1.375) 5.277 3.932 ( 3.279 -0.561 -1.162) 3.524 3.987 ( 1.533 -1.568 0.746) 2.317 4.043 ( 1.642 0.695 -0.934) 2.013 4.077 ( 1.480 0.785 -1.471) 2.230 4.129 ( 2.286 -2.353 1.548) 3.628 4.226 ( -3.054 -2.799 -4.274) 5.952 4.319 ( -3.832 5.922 3.028) 7.676 ======================= Grid point 64 (26/52) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 15.778 2.947 -0.000) 16.051 0.518 ( 16.775 0.103 -0.000) 16.775 0.966 ( 30.178 -1.311 -0.000) 30.207 1.419 ( -0.448 -0.070 0.000) 0.453 1.462 ( -1.025 -1.047 0.000) 1.465 1.517 ( 1.182 0.237 -0.000) 1.205 1.838 ( -5.609 0.750 0.000) 5.659 1.964 ( -3.868 0.940 0.000) 3.980 1.977 ( -4.104 -1.481 0.000) 4.363 2.172 ( 2.090 -1.981 -0.000) 2.880 2.180 ( -1.837 2.080 0.000) 2.775 2.243 ( -0.286 1.961 0.000) 1.981 2.252 ( -2.761 1.148 0.000) 2.990 2.271 ( -1.563 -1.075 0.000) 1.897 2.373 ( -1.386 -1.473 0.000) 2.022 2.406 ( -2.745 0.699 0.000) 2.833 2.429 ( 3.056 -1.387 -0.000) 3.356 2.574 ( -0.097 1.154 0.000) 1.158 2.664 ( -0.014 -2.184 -0.000) 2.185 2.699 ( 0.404 -0.489 -0.000) 0.634 2.815 ( 2.059 1.374 -0.000) 2.475 2.899 ( -0.186 -0.306 0.000) 0.358 2.986 ( 3.712 -0.203 -0.000) 3.718 3.115 ( -1.740 -1.982 0.000) 2.638 3.156 ( -2.173 -0.785 0.000) 2.310 3.191 ( -2.943 4.047 0.000) 5.004 3.283 ( 1.219 -4.216 -0.000) 4.389 3.356 ( -2.157 2.903 0.000) 3.616 3.487 ( -1.502 -1.037 0.000) 1.825 3.528 ( -0.059 4.495 0.000) 4.495 3.572 ( 2.267 -1.036 -0.000) 2.492 3.633 ( 0.297 3.345 0.000) 3.358 3.712 ( -3.065 -1.738 0.000) 3.523 3.750 ( -0.485 -1.718 -0.000) 1.785 3.763 ( -1.578 -1.090 0.000) 1.918 3.832 ( -1.067 0.424 0.000) 1.148 3.906 ( 0.411 -0.484 -0.000) 0.634 3.941 ( -1.668 1.160 0.000) 2.032 3.975 ( 3.013 -0.306 -0.000) 3.028 3.993 ( 2.683 -1.069 -0.000) 2.888 4.046 ( 3.350 1.744 -0.000) 3.777 4.487 ( -3.675 -1.508 0.000) 3.972 ======================= Grid point 67 (27/52) ======================= q-point: (-0.71 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -0.083 0.240 -0.619) 0.669 1.333 ( 0.918 1.750 -1.435) 2.442 1.381 ( 2.612 1.067 0.774) 2.925 1.495 ( 2.528 4.099 -1.339) 4.999 1.555 ( -0.061 -0.198 -3.651) 3.657 1.621 ( 0.122 1.189 1.435) 1.868 1.707 ( -1.839 -4.048 -0.158) 4.449 1.808 ( 3.723 2.333 1.555) 4.661 1.977 ( -0.171 1.713 -0.465) 1.783 2.085 ( -0.989 0.147 -0.965) 1.390 2.149 ( -1.235 -4.116 2.282) 4.865 2.179 ( 0.098 1.219 0.725) 1.422 2.280 ( -0.851 -0.093 -5.029) 5.102 2.333 ( 0.758 1.775 2.392) 3.073 2.406 ( 2.899 -0.210 -0.532) 2.955 2.476 ( -2.972 -0.476 -2.390) 3.843 2.490 ( 2.484 1.229 0.266) 2.784 2.566 ( -2.408 -1.438 -2.605) 3.828 2.630 ( 0.777 0.497 1.411) 1.686 2.663 ( -1.366 0.549 0.474) 1.546 2.694 ( -0.305 -3.079 0.704) 3.173 2.752 ( -3.809 -3.601 2.164) 5.670 2.909 ( 1.759 0.576 -0.919) 2.066 2.965 ( -2.540 -1.018 0.573) 2.796 3.061 ( -0.040 0.053 -2.275) 2.276 3.104 ( 0.965 0.241 4.247) 4.361 3.173 ( -1.359 0.324 0.181) 1.409 3.212 ( -1.948 -3.424 3.096) 5.011 3.234 ( -0.484 0.327 1.464) 1.576 3.276 ( -0.820 -0.964 1.753) 2.162 3.459 ( -0.286 -0.286 0.356) 0.539 3.656 ( 1.049 0.634 1.167) 1.693 3.752 ( 1.120 1.212 -2.224) 2.770 3.787 ( 0.389 0.360 1.358) 1.458 3.928 ( 1.521 2.519 -0.458) 2.978 3.959 ( 0.936 -0.400 -1.283) 1.638 4.010 ( 1.039 2.380 0.259) 2.609 4.039 ( 0.351 -1.309 -1.258) 1.849 4.099 ( 2.446 1.897 -3.238) 4.480 4.176 ( -1.842 2.884 0.133) 3.425 4.214 ( -3.796 -0.964 -1.805) 4.312 4.228 ( 2.447 -3.748 2.127) 4.956 ======================= Grid point 69 (28/52) ======================= q-point: (-0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 3.156 -3.581 -3.095) 5.689 1.219 ( 6.093 -7.663 -5.698) 11.328 1.391 ( 0.298 -1.748 -1.754) 2.495 1.433 ( 2.720 0.540 -2.120) 3.491 1.536 ( -4.532 1.872 -2.854) 5.674 1.679 ( -0.242 1.175 2.332) 2.623 1.714 ( 0.827 2.972 0.090) 3.087 1.882 ( 2.231 -0.629 4.697) 5.238 1.988 ( -2.323 -3.708 1.741) 4.709 2.041 ( 3.318 -1.772 -5.172) 6.395 2.146 ( -0.344 -2.452 -2.093) 3.242 2.188 ( 2.285 2.200 2.080) 3.793 2.233 ( -1.974 0.677 2.977) 3.636 2.316 ( 0.048 -1.988 -3.676) 4.180 2.348 ( 2.429 -1.417 -1.911) 3.400 2.432 ( -0.853 1.215 -2.819) 3.186 2.486 ( 0.773 3.791 -2.074) 4.390 2.577 ( -4.662 0.749 0.489) 4.747 2.637 ( -1.899 0.616 -2.378) 3.105 2.666 ( 0.583 0.524 0.289) 0.836 2.712 ( -2.928 3.661 0.130) 4.690 2.806 ( -0.548 1.450 4.341) 4.609 2.890 ( 1.382 -1.654 0.370) 2.187 2.980 ( -2.641 1.107 0.798) 2.973 3.076 ( -0.544 2.587 2.010) 3.320 3.163 ( -0.036 -2.992 -0.358) 3.013 3.176 ( 0.680 0.943 1.479) 1.881 3.241 ( -1.026 1.589 4.198) 4.605 3.300 ( -0.524 0.304 5.948) 5.979 3.333 ( -1.330 0.206 6.532) 6.669 3.488 ( 0.301 -0.005 4.634) 4.644 3.679 ( 1.931 -0.254 0.557) 2.026 3.720 ( -0.549 -0.365 -2.560) 2.644 3.792 ( 1.066 -1.516 0.009) 1.853 3.877 ( 2.137 -2.962 -3.649) 5.163 3.949 ( 0.689 0.446 -1.920) 2.088 3.985 ( 0.883 -0.386 -2.793) 2.955 4.028 ( -1.169 1.439 -2.436) 3.061 4.076 ( 2.784 0.096 -1.397) 3.116 4.097 ( -2.751 -1.686 -4.098) 5.216 4.194 ( 1.401 -3.724 0.544) 4.016 4.309 ( -2.433 5.312 2.234) 6.255 ======================= Grid point 71 (29/52) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 12.483 -9.873 -0.000) 15.915 0.796 ( 14.381 -5.070 -0.000) 15.249 1.363 ( 6.261 -1.411 -0.000) 6.418 1.432 ( 5.639 0.710 -0.000) 5.683 1.475 ( 1.693 -2.826 -0.000) 3.294 1.574 ( 8.775 -3.049 -0.000) 9.290 1.745 ( -4.837 0.433 0.000) 4.856 1.859 ( -3.300 2.223 0.000) 3.979 1.974 ( -4.255 -2.333 0.000) 4.852 2.063 ( -4.382 4.167 0.000) 6.047 2.154 ( -7.113 1.315 0.000) 7.233 2.188 ( -4.964 -0.814 0.000) 5.030 2.223 ( 1.393 -0.138 -0.000) 1.400 2.256 ( -4.013 -2.215 0.000) 4.584 2.363 ( 3.999 0.764 -0.000) 4.071 2.408 ( 0.442 -1.321 -0.000) 1.392 2.502 ( 3.266 -1.274 -0.000) 3.506 2.585 ( -1.665 -0.212 0.000) 1.679 2.674 ( 1.333 1.731 -0.000) 2.185 2.737 ( 2.250 -1.021 -0.000) 2.471 2.796 ( 1.695 2.221 -0.000) 2.794 2.902 ( 0.333 5.434 0.000) 5.444 2.982 ( 1.473 5.072 0.000) 5.281 3.084 ( 0.964 2.063 -0.000) 2.277 3.089 ( -0.164 3.865 0.000) 3.869 3.206 ( -0.596 -3.251 -0.000) 3.305 3.298 ( -2.230 -0.808 0.000) 2.371 3.322 ( 2.604 2.186 -0.000) 3.400 3.434 ( -1.814 3.721 0.000) 4.139 3.484 ( -2.626 -1.021 0.000) 2.818 3.575 ( -1.233 -1.057 0.000) 1.624 3.622 ( 1.461 -1.570 -0.000) 2.145 3.688 ( -1.544 -0.548 0.000) 1.638 3.741 ( -1.658 0.464 0.000) 1.722 3.781 ( -0.582 -0.353 0.000) 0.680 3.820 ( -0.049 -1.049 -0.000) 1.050 3.916 ( -1.776 -0.514 0.000) 1.849 3.942 ( -0.279 -3.978 -0.000) 3.988 4.002 ( 1.858 0.960 -0.000) 2.091 4.056 ( 2.217 -2.104 -0.000) 3.057 4.091 ( 2.256 -0.787 -0.000) 2.389 4.430 ( -4.738 0.654 0.000) 4.783 ======================= Grid point 72 (30/52) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 13.644 1.902 4.960) 14.642 0.849 ( 13.559 0.890 10.239) 17.014 1.344 ( 5.798 -0.301 -0.338) 5.816 1.421 ( -0.586 -2.091 -1.922) 2.900 1.460 ( 4.693 0.462 1.805) 5.050 1.570 ( 10.496 -1.531 4.619) 11.569 1.783 ( -5.436 0.586 2.858) 6.169 1.853 ( -3.291 0.726 -3.919) 5.169 1.933 ( -3.708 -0.254 -0.842) 3.810 2.089 ( -2.252 0.332 -2.867) 3.661 2.165 ( -6.031 2.066 -1.400) 6.527 2.182 ( -4.645 0.143 -1.240) 4.810 2.212 ( -2.973 -0.264 0.508) 3.027 2.279 ( -0.749 0.323 4.069) 4.150 2.349 ( 2.195 -0.276 -1.034) 2.442 2.428 ( 0.318 -1.868 4.001) 4.427 2.481 ( 3.664 -0.673 -0.010) 3.725 2.579 ( -0.922 -0.307 -0.084) 0.975 2.688 ( 2.616 -0.463 -0.996) 2.837 2.702 ( 0.651 -0.335 0.289) 0.787 2.839 ( 2.614 2.073 -0.085) 3.337 2.944 ( 2.456 -0.702 0.276) 2.569 3.025 ( 0.393 -0.487 -0.971) 1.155 3.077 ( -0.758 3.323 -3.751) 5.069 3.094 ( -1.489 -3.883 -2.381) 4.792 3.134 ( -0.128 -0.276 -2.151) 2.173 3.301 ( 0.466 -1.732 -1.206) 2.162 3.349 ( -0.985 0.043 3.318) 3.461 3.430 ( -1.645 2.319 -2.101) 3.535 3.511 ( -1.564 3.333 -4.885) 6.117 3.552 ( -2.483 0.292 -3.731) 4.491 3.597 ( -0.063 0.439 -2.454) 2.494 3.633 ( 1.897 1.999 -2.668) 3.836 3.711 ( -0.571 -2.185 -0.351) 2.285 3.759 ( 0.459 -2.552 0.824) 2.720 3.841 ( -0.902 -0.822 1.701) 2.094 3.925 ( -1.477 0.168 2.400) 2.823 3.961 ( -0.913 0.547 3.074) 3.253 4.026 ( 2.532 -0.728 -0.007) 2.634 4.056 ( 0.408 2.654 3.081) 4.087 4.107 ( 3.266 -0.208 2.929) 4.392 4.431 ( -6.039 -1.672 1.056) 6.355 ======================= Grid point 78 (31/52) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 10.363 -5.194 -0.000) 11.592 1.096 ( 7.880 -9.859 -0.000) 12.621 1.303 ( -2.795 5.156 0.000) 5.865 1.436 ( -4.674 1.160 0.000) 4.816 1.507 ( 1.250 -0.756 -0.000) 1.461 1.682 ( -3.570 0.278 0.000) 3.580 1.742 ( -2.216 2.468 0.000) 3.316 1.867 ( -3.485 -3.906 0.000) 5.234 1.942 ( 7.586 -4.647 -0.000) 8.896 2.021 ( -4.300 -3.557 0.000) 5.580 2.083 ( -1.989 -4.161 0.000) 4.612 2.121 ( -5.808 -1.852 0.000) 6.097 2.207 ( -3.870 -1.288 0.000) 4.079 2.310 ( 8.336 -0.176 -0.000) 8.338 2.406 ( 0.783 3.352 0.000) 3.443 2.427 ( 2.541 1.489 -0.000) 2.945 2.480 ( -4.082 3.546 0.000) 5.407 2.585 ( 5.899 1.663 -0.000) 6.129 2.643 ( -4.382 7.130 0.000) 8.369 2.690 ( 4.915 4.159 -0.000) 6.438 2.787 ( 2.494 3.491 -0.000) 4.290 2.890 ( 5.414 -1.167 -0.000) 5.539 2.945 ( 0.948 5.618 0.000) 5.698 3.027 ( 1.194 3.904 -0.000) 4.082 3.062 ( 0.099 1.021 0.000) 1.025 3.221 ( -0.190 -0.094 0.000) 0.212 3.245 ( -2.456 2.619 0.000) 3.590 3.379 ( -3.081 -0.332 0.000) 3.099 3.404 ( 4.937 -3.446 -0.000) 6.021 3.463 ( -0.984 -1.395 0.000) 1.707 3.597 ( -1.026 -1.969 0.000) 2.220 3.658 ( -1.851 -1.659 0.000) 2.486 3.679 ( -2.816 -3.484 0.000) 4.480 3.717 ( 2.090 1.506 -0.000) 2.576 3.782 ( -0.980 -1.039 0.000) 1.428 3.825 ( -0.080 0.537 0.000) 0.543 3.890 ( -2.960 -0.704 0.000) 3.043 3.981 ( -1.784 -2.085 0.000) 2.743 4.024 ( 2.187 -0.180 -0.000) 2.194 4.109 ( 1.646 0.691 -0.000) 1.785 4.134 ( 1.313 -3.588 -0.000) 3.821 4.338 ( -5.317 1.252 0.000) 5.462 ======================= Grid point 79 (32/52) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 10.741 -5.944 2.692) 12.568 1.056 ( 11.273 -2.645 6.703) 13.380 1.363 ( -0.342 0.815 -1.226) 1.511 1.434 ( -2.442 -1.148 -1.133) 2.927 1.458 ( -1.829 -1.496 -1.002) 2.566 1.696 ( -4.947 0.091 1.217) 5.095 1.781 ( 1.329 1.236 1.012) 2.078 1.841 ( 1.235 -2.883 1.258) 3.379 1.889 ( -2.222 0.305 -3.443) 4.109 1.947 ( -4.890 0.842 0.142) 4.964 2.087 ( -4.032 -1.984 2.809) 5.300 2.125 ( -2.933 -1.137 2.306) 3.900 2.176 ( -4.004 -1.776 1.611) 4.667 2.327 ( 7.809 -0.844 2.504) 8.244 2.393 ( 1.233 0.225 -1.996) 2.357 2.477 ( 3.056 0.015 1.653) 3.474 2.509 ( -2.712 0.603 1.877) 3.353 2.593 ( 5.622 -0.023 -0.691) 5.665 2.688 ( 2.821 3.276 -3.655) 5.661 2.761 ( 2.760 1.216 -1.983) 3.610 2.846 ( 2.606 4.355 1.749) 5.368 2.927 ( 2.139 5.826 -0.490) 6.226 2.990 ( 1.608 1.869 -5.278) 5.825 3.049 ( 0.127 1.337 1.010) 1.680 3.092 ( -0.319 1.377 -3.118) 3.423 3.206 ( 1.030 -2.707 -1.069) 3.088 3.255 ( -1.225 3.408 -0.199) 3.627 3.329 ( -0.940 4.743 -3.946) 6.241 3.357 ( 0.824 1.078 -3.123) 3.405 3.478 ( -1.631 1.066 -0.764) 2.093 3.517 ( -2.366 -3.992 -3.960) 6.100 3.581 ( -1.884 -3.464 -0.072) 3.944 3.666 ( -2.359 -1.247 0.637) 2.744 3.715 ( 2.757 -0.238 -0.825) 2.887 3.815 ( -0.360 -0.967 2.900) 3.078 3.850 ( -1.465 -3.644 2.212) 4.508 3.901 ( -3.443 -1.610 3.250) 5.000 3.955 ( -1.166 -0.990 2.747) 3.144 4.029 ( 0.354 0.302 0.184) 0.500 4.080 ( 2.658 -1.097 -1.019) 3.051 4.149 ( 2.321 0.726 3.147) 3.977 4.350 ( -6.137 0.232 0.261) 6.147 ======================= Grid point 80 (33/52) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 10.474 2.140 5.897) 12.209 1.149 ( 6.531 -0.740 5.742) 8.728 1.283 ( -2.829 -0.318 -5.507) 6.200 1.417 ( 2.250 -0.471 1.313) 2.647 1.451 ( -2.350 1.197 -0.383) 2.665 1.655 ( -6.858 -1.959 -5.076) 8.754 1.789 ( 0.352 -1.269 1.744) 2.186 1.835 ( -3.946 -1.201 1.311) 4.328 1.925 ( 0.448 0.495 6.666) 6.700 2.010 ( -6.341 4.493 0.713) 7.804 2.105 ( 0.307 -1.353 0.831) 1.617 2.135 ( -0.688 0.604 3.609) 3.723 2.221 ( 1.024 0.723 2.800) 3.068 2.335 ( 0.430 -0.987 0.723) 1.297 2.372 ( 4.683 -0.969 -0.971) 4.880 2.471 ( 2.095 -1.232 -1.440) 2.825 2.534 ( 0.220 -0.480 1.010) 1.139 2.582 ( 3.571 -0.121 0.025) 3.573 2.674 ( 2.162 2.773 -3.346) 4.854 2.732 ( 2.421 -0.193 -2.204) 3.279 2.862 ( 0.751 -1.769 -3.343) 3.856 2.915 ( -0.845 -0.379 -4.773) 4.862 2.947 ( 0.589 2.019 -2.311) 3.125 3.022 ( 1.736 -1.273 -2.282) 3.137 3.080 ( 0.465 -0.806 -0.575) 1.094 3.158 ( 2.911 -0.178 -0.315) 2.933 3.293 ( 0.696 0.822 -0.536) 1.204 3.345 ( -2.443 -1.471 -5.096) 5.839 3.379 ( -1.246 -2.570 -0.584) 2.916 3.414 ( -1.272 6.300 1.287) 6.554 3.512 ( -1.018 -0.526 0.257) 1.174 3.569 ( -2.642 1.955 1.208) 3.501 3.625 ( 1.911 -0.857 -3.199) 3.824 3.700 ( -0.063 -0.531 -0.452) 0.701 3.770 ( -0.053 -1.988 -0.364) 2.022 3.873 ( 0.542 0.469 2.626) 2.722 3.930 ( -3.514 -0.899 2.377) 4.336 3.967 ( -1.243 -0.353 0.268) 1.320 4.052 ( -0.352 0.930 0.491) 1.109 4.080 ( 0.826 1.736 0.499) 1.986 4.232 ( 3.030 0.082 6.345) 7.032 4.345 ( -5.570 -1.415 -0.057) 5.747 ======================= Grid point 84 (34/52) ======================= q-point: ( 0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -4.837 10.469 0.000) 11.532 1.180 ( -6.219 7.072 0.000) 9.418 1.313 ( 1.651 -1.039 -0.000) 1.951 1.345 ( 1.121 -6.450 -0.000) 6.546 1.545 ( 0.453 0.954 -0.000) 1.056 1.610 ( -2.178 -1.117 0.000) 2.447 1.717 ( -0.040 -1.392 -0.000) 1.393 1.912 ( -2.559 2.857 0.000) 3.835 1.961 ( 1.453 -6.282 -0.000) 6.448 2.005 ( -7.990 -0.992 0.000) 8.051 2.132 ( -2.691 -5.167 0.000) 5.826 2.150 ( -2.502 -5.229 0.000) 5.796 2.230 ( 2.467 -2.197 -0.000) 3.304 2.273 ( 0.198 4.666 0.000) 4.670 2.343 ( -1.424 2.813 0.000) 3.152 2.414 ( 0.744 5.392 0.000) 5.443 2.485 ( 7.082 1.809 -0.000) 7.310 2.544 ( -1.970 0.281 0.000) 1.990 2.642 ( 5.949 -0.060 -0.000) 5.950 2.763 ( 4.515 2.337 -0.000) 5.084 2.789 ( 5.463 6.109 -0.000) 8.195 2.848 ( 3.074 -0.811 -0.000) 3.180 2.999 ( 1.478 2.058 -0.000) 2.534 3.036 ( 3.570 3.248 -0.000) 4.826 3.068 ( 4.918 -2.552 -0.000) 5.540 3.144 ( -4.723 1.290 0.000) 4.896 3.221 ( -0.207 0.341 0.000) 0.399 3.344 ( -2.524 -0.928 0.000) 2.690 3.491 ( 0.226 -1.928 -0.000) 1.941 3.510 ( 2.930 -1.014 -0.000) 3.100 3.602 ( 0.452 -0.464 -0.000) 0.647 3.644 ( -1.967 -1.250 0.000) 2.331 3.676 ( -0.955 -0.706 0.000) 1.188 3.746 ( -1.435 -1.200 0.000) 1.871 3.766 ( -2.036 -0.699 0.000) 2.153 3.813 ( -0.381 0.371 0.000) 0.532 3.870 ( -2.039 -2.888 0.000) 3.535 3.965 ( -2.219 -0.226 0.000) 2.230 4.042 ( 1.081 1.397 -0.000) 1.767 4.093 ( -0.404 2.080 0.000) 2.119 4.207 ( -0.762 0.047 0.000) 0.764 4.274 ( -1.436 -4.449 0.000) 4.675 ======================= Grid point 85 (35/52) ======================= q-point: ( 0.57 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 2.489 0.317 -0.135) 2.512 1.239 ( 4.985 -4.374 2.702) 7.161 1.310 ( -2.890 4.521 2.414) 5.884 1.350 ( -2.426 0.874 2.639) 3.690 1.533 ( 3.432 -4.574 -2.119) 6.099 1.597 ( -8.660 2.806 -0.166) 9.105 1.682 ( -1.805 0.088 -0.799) 1.976 1.842 ( -0.662 -5.150 -0.006) 5.192 1.870 ( -3.938 -4.303 -3.844) 6.986 2.016 ( -1.881 -3.898 1.457) 4.566 2.051 ( -4.168 -3.508 2.814) 6.132 2.123 ( -3.713 -1.810 2.949) 5.076 2.217 ( 4.902 -3.036 4.048) 7.045 2.349 ( -5.200 0.798 0.418) 5.277 2.416 ( -0.472 3.142 0.628) 3.238 2.491 ( 2.461 8.178 -0.624) 8.563 2.522 ( 10.959 0.758 1.324) 11.065 2.591 ( -0.646 6.735 -0.644) 6.796 2.682 ( 5.418 2.829 0.441) 6.128 2.775 ( 6.478 2.715 -2.118) 7.337 2.814 ( 4.001 1.689 -2.586) 5.055 2.936 ( -0.090 8.859 0.396) 8.868 2.989 ( 4.609 -0.664 -3.382) 5.755 3.025 ( 2.655 -0.601 -2.853) 3.943 3.069 ( -1.368 1.396 0.568) 2.035 3.171 ( 0.271 2.979 -1.282) 3.254 3.235 ( 0.764 1.534 0.330) 1.745 3.278 ( -2.503 -0.977 -4.155) 4.948 3.409 ( 3.131 -2.158 -6.654) 7.664 3.464 ( 0.205 -1.382 -2.666) 3.010 3.549 ( -1.131 -2.418 -3.857) 4.691 3.573 ( -4.179 -1.439 0.519) 4.450 3.678 ( -1.150 -3.793 1.634) 4.287 3.757 ( 0.666 -0.797 0.846) 1.340 3.797 ( -3.532 -1.007 5.173) 6.344 3.852 ( -3.097 -1.504 2.891) 4.496 3.876 ( -1.199 0.493 3.930) 4.139 3.946 ( -1.904 -1.995 -0.318) 2.776 4.057 ( 1.188 -0.501 0.068) 1.291 4.142 ( 1.700 1.071 2.254) 3.020 4.160 ( 0.502 -3.424 0.015) 3.461 4.256 ( -4.088 0.976 0.544) 4.238 ======================= Grid point 87 (36/52) ======================= q-point: (-0.29 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 5.167 -1.131 1.667) 5.546 1.247 ( 2.561 -0.982 2.559) 3.751 1.284 ( -1.070 -6.220 -6.301) 8.918 1.348 ( -4.925 0.655 -2.509) 5.566 1.507 ( 2.883 -0.273 1.169) 3.123 1.591 ( -3.812 -0.635 1.371) 4.100 1.740 ( -3.979 1.468 -1.450) 4.482 1.792 ( -6.369 3.411 2.516) 7.651 1.838 ( 0.236 -2.103 4.944) 5.378 1.975 ( -2.075 -3.882 3.491) 5.618 2.073 ( -4.888 -1.756 3.526) 6.277 2.143 ( -1.928 -1.488 2.837) 3.739 2.255 ( 3.916 -1.336 3.845) 5.649 2.351 ( -1.283 0.245 -0.690) 1.477 2.441 ( -0.067 -0.248 -0.671) 0.719 2.510 ( -0.420 0.442 -3.914) 3.961 2.565 ( 9.426 1.756 -1.697) 9.738 2.645 ( 4.732 2.494 -3.025) 6.145 2.695 ( 6.820 3.727 -0.439) 7.784 2.761 ( 1.248 -0.626 -3.028) 3.334 2.869 ( 1.163 5.210 -1.484) 5.540 2.895 ( 0.787 0.109 -5.589) 5.645 2.966 ( 3.687 1.377 -1.405) 4.179 3.049 ( 1.719 1.376 -0.520) 2.263 3.098 ( 2.240 1.222 -0.276) 2.567 3.191 ( 0.180 0.816 -1.213) 1.473 3.226 ( -1.960 5.084 -1.125) 5.563 3.281 ( 1.169 3.019 -1.511) 3.572 3.341 ( 0.666 0.835 -3.832) 3.978 3.407 ( 0.227 0.587 0.391) 0.741 3.477 ( -1.189 -0.715 -0.727) 1.566 3.566 ( -2.556 -2.709 0.818) 3.813 3.636 ( -2.333 -3.259 0.953) 4.119 3.747 ( 1.611 -2.095 -0.240) 2.653 3.808 ( -2.611 -3.577 0.049) 4.429 3.868 ( -2.967 -1.189 1.439) 3.505 3.893 ( -2.097 -1.412 2.094) 3.283 3.971 ( -2.808 -0.409 3.203) 4.280 4.012 ( 0.113 -1.793 -1.279) 2.205 4.102 ( 0.395 -1.510 -0.118) 1.565 4.235 ( -1.848 1.213 3.202) 3.891 4.301 ( 0.848 1.610 3.653) 4.081 ======================= Grid point 88 (37/52) ======================= q-point: (-0.14 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -3.757 -1.645 -10.953) 11.696 1.161 ( -4.055 2.403 -5.811) 7.482 1.255 ( 4.116 -0.536 2.947) 5.091 1.335 ( -2.332 1.617 -0.683) 2.919 1.468 ( -3.357 -2.095 -1.095) 4.106 1.662 ( 6.566 0.118 7.380) 9.879 1.744 ( -3.567 -0.208 1.355) 3.821 1.881 ( -1.844 -2.834 5.369) 6.345 1.929 ( -3.496 3.840 4.346) 6.771 2.019 ( -1.758 0.005 5.514) 5.787 2.099 ( -1.841 -0.526 1.807) 2.633 2.158 ( -3.261 0.706 -5.504) 6.436 2.221 ( -3.356 -1.325 -6.318) 7.275 2.274 ( -0.242 0.956 -5.506) 5.593 2.405 ( 2.900 -0.032 1.655) 3.339 2.507 ( -0.785 -0.243 2.008) 2.169 2.548 ( 4.962 -0.063 -1.348) 5.143 2.618 ( 4.329 -1.505 -3.685) 5.881 2.710 ( 2.146 1.452 -3.240) 4.149 2.749 ( 5.118 -0.112 2.216) 5.579 2.827 ( 2.237 0.671 0.319) 2.357 2.911 ( 4.496 0.071 0.026) 4.497 2.965 ( 1.530 0.416 -2.662) 3.098 3.020 ( 1.673 -1.511 0.177) 2.261 3.086 ( 3.593 -0.398 -1.598) 3.952 3.176 ( 1.098 -0.146 -2.319) 2.570 3.233 ( -1.038 -1.601 -1.163) 2.235 3.329 ( 0.589 2.292 0.422) 2.404 3.366 ( -2.063 1.847 2.013) 3.424 3.409 ( -0.965 0.597 0.544) 1.258 3.505 ( -1.353 -3.237 0.336) 3.524 3.564 ( -1.463 3.133 1.791) 3.895 3.602 ( 0.284 -1.442 -1.251) 1.930 3.696 ( 0.304 -0.874 -0.330) 0.982 3.762 ( 0.497 0.050 -0.808) 0.950 3.865 ( -3.697 0.726 -0.381) 3.787 3.899 ( -3.209 -1.388 -0.345) 3.513 3.968 ( -0.755 -0.248 2.342) 2.473 4.040 ( -1.438 1.728 0.590) 2.324 4.094 ( -0.570 0.040 0.447) 0.725 4.244 ( -3.814 -0.843 -1.431) 4.160 4.406 ( 4.324 0.181 6.712) 7.986 ======================= Grid point 91 (38/52) ======================= q-point: ( 0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -4.786 14.395 0.000) 15.170 0.846 ( -12.583 13.160 0.000) 18.208 1.354 ( -1.693 8.531 0.000) 8.697 1.411 ( 0.623 -1.103 -0.000) 1.266 1.449 ( -0.811 9.490 0.000) 9.525 1.539 ( -0.461 1.863 0.000) 1.920 1.758 ( 0.735 -4.583 -0.000) 4.641 1.884 ( 2.230 -2.102 -0.000) 3.064 1.951 ( -4.098 -3.808 0.000) 5.594 2.101 ( 2.760 -5.064 -0.000) 5.768 2.191 ( 0.051 -4.022 -0.000) 4.022 2.199 ( 1.929 -1.863 -0.000) 2.682 2.221 ( -1.472 -2.763 0.000) 3.131 2.257 ( -3.332 -1.675 0.000) 3.730 2.360 ( 0.969 -1.289 -0.000) 1.612 2.366 ( -0.597 0.105 0.000) 0.606 2.477 ( 0.305 4.837 0.000) 4.846 2.560 ( 1.993 -2.470 -0.000) 3.174 2.666 ( 0.624 4.067 0.000) 4.114 2.713 ( -0.040 1.437 0.000) 1.438 2.869 ( 2.261 3.177 -0.000) 3.900 2.908 ( 2.376 0.495 -0.000) 2.427 2.998 ( 1.745 2.215 -0.000) 2.819 3.019 ( 4.682 -0.855 -0.000) 4.760 3.116 ( 2.108 0.426 -0.000) 2.151 3.194 ( 0.645 -3.346 -0.000) 3.408 3.222 ( 2.591 0.216 -0.000) 2.600 3.346 ( 0.380 -1.639 -0.000) 1.682 3.482 ( -3.931 -1.979 0.000) 4.401 3.562 ( 1.450 -0.997 -0.000) 1.760 3.585 ( 1.732 3.309 -0.000) 3.735 3.648 ( -0.919 0.287 0.000) 0.963 3.683 ( 1.258 -0.329 -0.000) 1.300 3.730 ( -3.796 -2.066 0.000) 4.322 3.744 ( -0.851 -1.175 0.000) 1.451 3.812 ( -0.528 -1.378 0.000) 1.476 3.908 ( -0.226 -3.150 -0.000) 3.158 3.931 ( -1.990 0.242 0.000) 2.004 4.019 ( 0.165 2.693 0.000) 2.698 4.043 ( -1.165 2.841 0.000) 3.071 4.135 ( -3.821 2.146 0.000) 4.383 4.384 ( 2.588 -5.545 -0.000) 6.119 ======================= Grid point 92 (39/52) ======================= q-point: ( 0.43 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -5.343 11.429 2.866) 12.938 1.085 ( -6.516 10.419 5.592) 13.502 1.345 ( -0.079 -3.027 -1.741) 3.493 1.380 ( 2.664 -0.247 1.129) 2.904 1.488 ( -3.264 -1.595 -0.638) 3.689 1.657 ( 3.597 -2.248 1.061) 4.372 1.721 ( 2.231 -0.657 -1.322) 2.675 1.876 ( -2.924 -4.574 -1.135) 5.546 1.891 ( -2.685 2.006 -0.136) 3.355 2.016 ( 1.500 -3.089 2.640) 4.331 2.100 ( -3.870 -7.992 0.515) 8.895 2.110 ( -1.357 -4.219 1.351) 4.633 2.228 ( -3.054 1.325 1.179) 3.532 2.300 ( -0.904 4.497 2.828) 5.389 2.354 ( 3.017 0.329 -0.044) 3.036 2.431 ( 2.003 3.081 0.428) 3.700 2.532 ( -0.681 0.499 1.104) 1.390 2.565 ( 2.449 6.044 -0.316) 6.529 2.714 ( 2.546 2.484 -1.030) 3.703 2.760 ( -0.310 4.884 -0.094) 4.895 2.873 ( 3.457 1.609 -3.321) 5.056 2.925 ( 7.791 0.989 -1.826) 8.063 3.000 ( -2.006 0.718 -0.883) 2.306 3.027 ( 2.604 0.596 -3.127) 4.113 3.097 ( 1.184 -0.967 -3.538) 3.854 3.154 ( 0.107 2.153 1.625) 2.700 3.239 ( 4.967 1.040 0.795) 5.136 3.302 ( 1.861 -2.283 -1.836) 3.471 3.456 ( -1.812 -1.622 -2.662) 3.606 3.505 ( -0.340 -2.224 -4.415) 4.955 3.533 ( -2.344 -2.763 -4.162) 5.518 3.578 ( 1.730 -0.398 -3.329) 3.773 3.682 ( -2.118 0.213 1.717) 2.735 3.725 ( -3.448 0.969 -0.520) 3.619 3.762 ( -2.444 -0.748 2.370) 3.486 3.842 ( -2.012 -0.732 4.416) 4.908 3.878 ( 0.106 -3.483 2.728) 4.425 3.957 ( -0.940 -1.739 2.149) 2.920 4.056 ( 0.414 1.948 -0.312) 2.016 4.106 ( -2.350 1.044 3.313) 4.194 4.161 ( -1.523 2.334 0.474) 2.827 4.302 ( 2.870 -5.927 0.727) 6.626 ======================= Grid point 93 (40/52) ======================= q-point: ( 0.57 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -0.163 2.026 -0.956) 2.246 1.228 ( -4.611 4.406 0.889) 6.439 1.273 ( -1.907 -2.148 -1.967) 3.481 1.402 ( -1.241 -2.408 -1.482) 3.087 1.475 ( -1.305 -3.993 -2.752) 5.022 1.566 ( 0.338 3.345 4.244) 5.415 1.724 ( 4.745 -2.133 3.559) 6.304 1.762 ( -1.621 -3.835 -1.365) 4.382 1.891 ( -0.403 -4.130 3.960) 5.736 2.004 ( -3.541 -4.371 2.461) 6.140 2.050 ( -1.857 -3.859 3.858) 5.764 2.143 ( -1.281 -1.682 3.935) 4.467 2.283 ( -3.803 0.830 1.688) 4.243 2.345 ( 2.985 -0.166 1.159) 3.206 2.417 ( -0.953 2.580 -0.465) 2.790 2.473 ( 2.312 4.418 -4.421) 6.664 2.576 ( 0.180 5.490 -0.694) 5.536 2.643 ( 2.853 5.556 -2.192) 6.619 2.730 ( 2.428 3.090 -2.509) 4.663 2.789 ( 1.657 1.627 -3.535) 4.230 2.844 ( 0.120 2.612 -2.404) 3.552 2.871 ( 4.050 1.894 -3.389) 5.610 2.994 ( 0.871 2.490 -1.646) 3.110 3.017 ( 2.128 1.844 -1.211) 3.065 3.083 ( 0.772 3.304 0.473) 3.426 3.185 ( 1.800 -0.424 -2.524) 3.129 3.242 ( 2.924 -1.274 -0.404) 3.215 3.290 ( 4.210 1.130 -0.082) 4.360 3.344 ( 0.380 0.348 -3.325) 3.364 3.427 ( 2.336 -1.765 -1.229) 3.176 3.484 ( -3.686 -2.865 -0.716) 4.723 3.547 ( -0.291 -0.680 0.617) 0.963 3.669 ( -1.417 -2.030 -1.134) 2.723 3.731 ( -5.260 -0.093 0.301) 5.270 3.787 ( -3.550 -0.263 1.998) 4.082 3.861 ( -0.026 -3.300 1.410) 3.589 3.899 ( -2.434 -1.271 1.194) 2.994 3.942 ( -0.573 -1.629 2.434) 2.984 4.058 ( 0.047 -1.025 -0.499) 1.141 4.112 ( -3.697 -2.392 0.104) 4.405 4.221 ( 1.756 -1.602 1.965) 3.084 4.293 ( 2.017 2.599 5.173) 6.130 ======================= Grid point 94 (41/52) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( -4.626 -1.125 -10.777) 11.782 1.089 ( -3.006 -6.604 -11.671) 13.743 1.301 ( -0.292 1.040 1.276) 1.672 1.357 ( 4.060 -2.428 1.765) 5.049 1.417 ( -4.874 0.734 0.156) 4.931 1.699 ( -1.570 -1.301 2.185) 2.989 1.760 ( 3.026 2.340 7.483) 8.404 1.803 ( 0.172 1.047 5.922) 6.017 1.926 ( 0.458 -0.787 5.395) 5.472 2.017 ( -1.106 -1.202 4.111) 4.424 2.071 ( -2.699 -2.361 4.001) 5.373 2.129 ( -2.538 -2.902 -5.239) 6.504 2.189 ( -3.830 -2.995 -8.210) 9.541 2.284 ( 1.100 0.472 -8.268) 8.354 2.431 ( 1.771 1.928 3.277) 4.194 2.483 ( -1.020 -1.079 3.281) 3.601 2.603 ( 2.418 2.352 -3.540) 4.890 2.649 ( 2.510 4.350 -3.521) 6.133 2.724 ( 1.025 -0.780 -3.921) 4.127 2.795 ( -0.122 0.634 -2.163) 2.257 2.862 ( 3.117 2.112 1.305) 3.985 2.931 ( 5.171 4.270 0.950) 6.773 2.976 ( 1.570 2.009 -1.823) 3.134 3.094 ( -0.485 4.500 1.146) 4.669 3.113 ( 2.569 1.061 -2.227) 3.561 3.146 ( 1.437 -1.265 -1.212) 2.266 3.221 ( -0.383 3.282 0.480) 3.339 3.312 ( 2.971 0.088 1.486) 3.323 3.329 ( 3.800 1.322 -0.791) 4.100 3.414 ( -0.775 -1.001 -1.180) 1.731 3.479 ( -0.622 2.593 2.573) 3.705 3.546 ( -0.613 -2.295 0.956) 2.561 3.617 ( -2.581 -2.888 0.099) 3.875 3.718 ( -3.442 -2.071 -0.159) 4.020 3.798 ( -0.376 -1.176 -1.627) 2.043 3.818 ( -0.853 -1.313 0.962) 1.837 3.859 ( -2.978 -1.228 -1.148) 3.420 3.968 ( -2.296 -2.150 1.908) 3.679 4.034 ( 0.918 -1.557 1.385) 2.277 4.081 ( -3.093 -2.193 0.880) 3.892 4.211 ( -0.373 0.201 -1.846) 1.894 4.440 ( 2.802 2.701 7.375) 8.339 ======================= Grid point 95 (42/52) ======================= q-point: (-0.14 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( -3.400 -0.607 -15.001) 15.394 0.863 ( -8.872 0.518 -14.362) 16.890 1.305 ( -0.436 -0.094 -1.468) 1.534 1.389 ( 2.760 1.296 2.968) 4.255 1.428 ( -2.134 -1.238 1.538) 2.908 1.726 ( -4.690 0.765 -25.590) 26.027 1.755 ( -0.931 -0.875 4.467) 4.646 1.867 ( 3.911 -0.109 6.334) 7.445 1.917 ( -2.337 0.440 5.612) 6.095 2.030 ( 2.617 -0.147 4.613) 5.305 2.076 ( -0.335 0.397 3.718) 3.754 2.155 ( -0.783 -0.438 2.972) 3.104 2.175 ( -3.659 -0.842 2.225) 4.365 2.210 ( -1.348 0.971 0.932) 1.905 2.469 ( 3.014 0.312 -0.501) 3.071 2.501 ( -0.513 -0.393 -1.384) 1.528 2.574 ( 1.453 0.333 -3.197) 3.528 2.646 ( 3.639 -1.327 -0.031) 3.873 2.676 ( 0.630 0.650 -1.703) 1.928 2.750 ( -1.925 0.369 -2.567) 3.230 2.839 ( -0.772 0.064 -4.344) 4.412 2.965 ( 2.334 0.136 -0.587) 2.411 3.026 ( 5.186 0.516 1.676) 5.474 3.079 ( 3.312 -0.275 0.814) 3.422 3.109 ( 1.161 -0.914 -0.667) 1.622 3.169 ( 0.874 0.368 1.337) 1.639 3.267 ( 2.986 -1.244 2.763) 4.254 3.330 ( 0.739 0.813 -0.242) 1.125 3.364 ( -1.591 0.785 0.381) 1.815 3.432 ( 1.932 1.940 2.182) 3.501 3.503 ( -0.292 -3.610 1.460) 3.905 3.546 ( -2.149 2.226 0.056) 3.095 3.587 ( -3.145 -1.289 0.462) 3.430 3.699 ( -0.029 0.008 0.608) 0.609 3.769 ( 2.535 0.990 -0.420) 2.753 3.826 ( -1.801 -0.476 0.432) 1.912 3.837 ( -2.860 -0.289 0.120) 2.877 3.966 ( -3.033 0.276 0.907) 3.178 4.039 ( 0.269 0.303 -0.119) 0.423 4.070 ( -2.731 -0.273 -0.187) 2.751 4.166 ( -1.226 -0.133 -4.065) 4.248 4.569 ( 3.859 0.056 6.369) 7.447 ======================= Grid point 102 (43/52) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -0.000 0.000 -17.375) 17.375 0.541 ( -0.000 0.000 -17.375) 17.375 1.091 ( -0.000 0.000 -30.035) 30.035 1.420 ( -0.000 0.000 -3.186) 3.186 1.444 ( 0.000 -0.000 2.075) 2.075 1.444 ( 0.000 -0.000 2.075) 2.075 1.864 ( 0.000 -0.000 8.519) 8.519 1.978 ( 0.000 -0.000 4.335) 4.335 1.978 ( 0.000 -0.000 4.335) 4.335 2.083 ( -0.000 0.000 -5.720) 5.720 2.138 ( 0.000 -0.000 4.053) 4.053 2.138 ( 0.000 -0.000 4.053) 4.053 2.194 ( 0.000 -0.000 5.683) 5.683 2.293 ( 0.000 -0.000 6.206) 6.206 2.462 ( -0.000 0.000 -3.338) 3.338 2.462 ( -0.000 0.000 -3.338) 3.338 2.489 ( -0.000 0.000 -8.023) 8.023 2.677 ( -0.000 0.000 -2.738) 2.738 2.697 ( 0.000 -0.000 1.655) 1.655 2.697 ( 0.000 -0.000 1.655) 1.655 2.758 ( -0.000 0.000 -3.911) 3.911 2.969 ( -0.000 0.000 -1.478) 1.478 3.017 ( -0.000 0.000 -3.224) 3.224 3.136 ( 0.000 -0.000 1.984) 1.984 3.136 ( 0.000 -0.000 1.984) 1.984 3.217 ( 0.000 -0.000 3.059) 3.059 3.327 ( -0.000 0.000 -1.599) 1.599 3.327 ( -0.000 0.000 -1.599) 1.599 3.370 ( 0.000 -0.000 4.532) 4.532 3.503 ( 0.000 -0.000 1.272) 1.272 3.527 ( 0.000 -0.000 1.309) 1.309 3.527 ( 0.000 -0.000 1.309) 1.309 3.567 ( 0.000 -0.000 3.712) 3.712 3.717 ( 0.000 -0.000 1.115) 1.115 3.806 ( 0.000 -0.000 0.670) 0.670 3.806 ( 0.000 -0.000 0.670) 0.670 3.838 ( 0.000 -0.000 1.309) 1.309 3.931 ( -0.000 0.000 -1.065) 1.065 4.027 ( -0.000 0.000 -1.820) 1.820 4.027 ( -0.000 0.000 -1.820) 1.820 4.086 ( -0.000 0.000 -5.112) 5.112 4.694 ( 0.000 -0.000 5.301) 5.301 ======================= Grid point 125 (44/52) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 12.981 2.829 -0.000) 13.285 0.979 ( 13.680 0.148 -0.000) 13.681 1.381 ( -1.038 -1.054 0.000) 1.479 1.415 ( -1.919 -2.544 0.000) 3.186 1.464 ( -1.293 1.157 0.000) 1.735 1.669 ( -4.854 -0.251 0.000) 4.861 1.752 ( 10.137 -2.635 -0.000) 10.474 1.839 ( -3.960 2.780 0.000) 4.839 1.911 ( 2.975 -2.240 -0.000) 3.724 2.011 ( -9.005 -0.423 0.000) 9.015 2.023 ( -11.444 4.680 0.000) 12.364 2.111 ( -6.372 -1.858 0.000) 6.637 2.155 ( -3.563 3.480 0.000) 4.981 2.288 ( 7.866 -1.630 -0.000) 8.033 2.396 ( 1.357 -2.402 -0.000) 2.759 2.440 ( 0.924 -0.336 -0.000) 0.983 2.517 ( 3.767 0.401 -0.000) 3.789 2.595 ( 5.719 -0.519 -0.000) 5.743 2.739 ( 4.212 0.109 -0.000) 4.214 2.771 ( 5.000 -0.989 -0.000) 5.097 2.889 ( 3.882 2.945 -0.000) 4.873 2.998 ( 4.258 -0.032 -0.000) 4.259 3.029 ( -1.415 -1.154 0.000) 1.826 3.078 ( -1.440 1.274 0.000) 1.922 3.141 ( 1.523 -3.180 -0.000) 3.526 3.171 ( 1.974 -1.057 -0.000) 2.239 3.274 ( -2.263 3.364 0.000) 4.054 3.334 ( 1.628 -5.295 -0.000) 5.540 3.411 ( -2.888 -0.746 0.000) 2.983 3.486 ( -2.551 6.004 0.000) 6.523 3.581 ( -5.404 3.034 0.000) 6.197 3.590 ( -3.160 2.738 0.000) 4.181 3.655 ( -0.908 -0.347 0.000) 0.972 3.727 ( -0.475 -1.889 -0.000) 1.948 3.756 ( -0.945 -2.856 0.000) 3.009 3.777 ( 0.534 -0.368 -0.000) 0.648 3.855 ( -3.006 -0.465 0.000) 3.042 3.926 ( 0.384 -0.062 -0.000) 0.389 4.041 ( 0.817 1.892 -0.000) 2.061 4.076 ( 2.902 -0.724 -0.000) 2.991 4.136 ( 2.408 0.884 -0.000) 2.565 4.331 ( -6.512 -1.877 0.000) 6.777 ======================= Grid point 132 (45/52) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 8.480 -3.981 -0.000) 9.368 1.167 ( 8.724 -1.533 -0.000) 8.858 1.351 ( -5.742 -0.229 0.000) 5.746 1.373 ( 0.216 5.153 0.000) 5.158 1.489 ( 2.389 -3.457 -0.000) 4.202 1.611 ( -4.320 -1.707 0.000) 4.645 1.730 ( -7.386 6.377 0.000) 9.758 1.773 ( -2.650 -1.806 0.000) 3.207 1.892 ( -5.047 -3.604 0.000) 6.202 1.896 ( -6.971 -4.788 0.000) 8.457 1.999 ( -2.402 -2.563 0.000) 3.513 2.069 ( -4.684 -0.564 0.000) 4.717 2.133 ( 6.842 -2.940 -0.000) 7.447 2.348 ( -6.765 0.212 0.000) 6.768 2.422 ( -0.245 -0.302 0.000) 0.389 2.502 ( 13.910 -0.265 -0.000) 13.913 2.608 ( 9.096 5.801 -0.000) 10.789 2.695 ( 6.561 0.128 -0.000) 6.563 2.765 ( 1.348 8.062 0.000) 8.174 2.828 ( 4.346 2.126 -0.000) 4.838 2.881 ( 3.436 4.181 -0.000) 5.412 2.988 ( 5.292 1.392 -0.000) 5.471 3.027 ( 0.030 3.425 0.000) 3.425 3.063 ( 0.594 -0.519 -0.000) 0.789 3.138 ( 2.183 7.524 0.000) 7.834 3.210 ( 0.461 0.793 -0.000) 0.917 3.244 ( -0.487 -3.076 -0.000) 3.114 3.330 ( -5.740 4.556 0.000) 7.328 3.415 ( 1.449 -3.749 -0.000) 4.019 3.437 ( -0.311 -1.687 -0.000) 1.716 3.497 ( -3.173 -5.805 0.000) 6.616 3.570 ( -3.362 -3.492 0.000) 4.847 3.594 ( -4.576 -0.427 0.000) 4.595 3.721 ( -4.107 -1.680 0.000) 4.438 3.776 ( 0.737 0.877 -0.000) 1.146 3.817 ( -0.557 -3.078 -0.000) 3.128 3.829 ( -0.332 0.663 0.000) 0.741 3.932 ( -0.700 -0.383 0.000) 0.798 4.040 ( 1.045 -1.361 -0.000) 1.716 4.127 ( 1.519 -0.969 -0.000) 1.802 4.146 ( 0.768 1.078 -0.000) 1.324 4.252 ( -5.556 -0.334 0.000) 5.566 ======================= Grid point 133 (46/52) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 8.847 2.204 2.029) 9.340 1.184 ( 7.345 0.003 3.064) 7.958 1.310 ( -3.882 -2.040 -2.538) 5.067 1.404 ( -0.686 1.659 -1.939) 2.642 1.460 ( 3.309 -1.431 1.354) 3.852 1.608 ( -5.070 -0.203 -0.860) 5.146 1.742 ( -4.615 -3.361 -0.414) 5.724 1.770 ( -5.210 -0.725 -0.808) 5.322 1.836 ( -5.216 4.222 -0.300) 6.717 1.921 ( -4.532 1.794 1.966) 5.256 1.984 ( -6.642 -1.556 3.350) 7.600 2.079 ( -2.492 -0.985 3.309) 4.258 2.174 ( 3.960 2.007 4.966) 6.661 2.366 ( -1.677 0.186 1.277) 2.116 2.406 ( -0.298 -1.588 -0.095) 1.619 2.514 ( 12.306 -0.060 1.391) 12.385 2.625 ( 8.727 -1.313 -2.944) 9.303 2.693 ( 6.938 0.334 -0.797) 6.992 2.783 ( 4.550 0.837 -3.140) 5.591 2.822 ( 3.591 0.797 -2.286) 4.331 2.930 ( 1.175 0.572 -2.129) 2.498 2.983 ( -0.591 -2.349 -6.114) 6.577 3.008 ( 2.997 1.352 -1.388) 3.569 3.075 ( 1.680 -1.258 -0.248) 2.113 3.116 ( 1.288 0.249 -4.461) 4.650 3.193 ( 2.591 -0.007 1.005) 2.779 3.287 ( -0.819 -1.377 0.491) 1.676 3.361 ( -1.400 -1.137 1.555) 2.381 3.369 ( -1.575 -0.152 -0.398) 1.632 3.409 ( -3.457 1.959 -4.648) 6.116 3.475 ( -2.226 3.031 1.387) 4.008 3.511 ( -4.425 -0.153 -1.464) 4.664 3.636 ( -3.003 2.986 0.844) 4.318 3.709 ( -5.107 -3.802 1.606) 6.567 3.760 ( 2.660 0.099 -0.208) 2.670 3.808 ( -0.258 -0.921 3.137) 3.279 3.865 ( -0.018 0.111 1.898) 1.901 3.927 ( -1.566 -0.576 0.615) 1.778 4.041 ( -0.953 2.496 -0.557) 2.729 4.099 ( 0.271 -0.831 -1.213) 1.495 4.187 ( 0.569 0.294 3.329) 3.390 4.261 ( -2.831 -1.078 2.397) 3.863 ======================= Grid point 138 (47/52) ======================= q-point: ( 0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -2.814 7.496 0.000) 8.007 1.191 ( -5.918 8.320 0.000) 10.210 1.286 ( 2.845 -5.089 -0.000) 5.831 1.371 ( 5.369 1.440 -0.000) 5.559 1.490 ( -4.820 0.664 0.000) 4.865 1.614 ( 0.958 -1.636 -0.000) 1.896 1.678 ( 2.989 -5.814 -0.000) 6.537 1.819 ( -3.228 -4.872 0.000) 5.845 1.869 ( 0.250 -6.471 -0.000) 6.476 1.950 ( -5.100 -8.850 0.000) 10.214 1.984 ( -2.381 -1.141 0.000) 2.640 2.035 ( -1.673 -1.436 0.000) 2.204 2.201 ( -4.794 0.832 0.000) 4.866 2.314 ( 3.601 -3.409 -0.000) 4.959 2.406 ( -0.389 2.492 0.000) 2.522 2.503 ( -0.167 12.625 0.000) 12.626 2.614 ( 2.516 8.416 -0.000) 8.784 2.664 ( 5.950 5.907 -0.000) 8.384 2.761 ( 5.561 2.835 -0.000) 6.242 2.847 ( -0.840 5.602 0.000) 5.664 2.931 ( 7.007 0.576 -0.000) 7.031 2.954 ( 3.954 2.120 -0.000) 4.487 3.014 ( -1.925 2.459 0.000) 3.122 3.103 ( 3.617 -0.363 -0.000) 3.635 3.137 ( 1.851 4.068 -0.000) 4.470 3.157 ( 3.181 2.161 -0.000) 3.845 3.231 ( 0.067 -0.354 -0.000) 0.361 3.295 ( 0.804 -1.609 -0.000) 1.798 3.445 ( -6.821 -0.785 0.000) 6.866 3.489 ( 0.695 -3.327 -0.000) 3.399 3.522 ( -0.984 -7.594 -0.000) 7.658 3.560 ( -4.762 -4.528 0.000) 6.571 3.638 ( 0.685 -4.015 -0.000) 4.073 3.685 ( -4.301 -2.655 0.000) 5.055 3.764 ( 0.548 1.353 -0.000) 1.460 3.790 ( -1.346 0.683 0.000) 1.510 3.837 ( 0.057 0.940 0.000) 0.941 3.928 ( -0.762 -0.855 0.000) 1.145 4.082 ( 0.607 0.642 -0.000) 0.884 4.097 ( -2.274 0.194 0.000) 2.282 4.178 ( -1.263 -0.154 0.000) 1.273 4.214 ( 1.475 -3.184 -0.000) 3.509 ======================= Grid point 139 (48/52) ======================= q-point: ( 0.57 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 3.022 -0.587 -0.245) 3.088 1.238 ( -1.559 -0.133 0.510) 1.645 1.275 ( -1.431 0.821 0.180) 1.659 1.414 ( 3.923 0.062 -2.500) 4.652 1.502 ( -5.442 2.577 -0.919) 6.091 1.564 ( 5.505 -0.761 -0.452) 5.575 1.654 ( -4.094 0.547 2.791) 4.985 1.733 ( -3.187 -3.146 -3.124) 5.461 1.807 ( 1.732 -2.420 2.570) 3.932 1.877 ( -4.167 -3.999 3.717) 6.869 1.934 ( -5.753 -4.706 2.953) 7.998 2.040 ( -3.879 -3.650 3.133) 6.179 2.273 ( 2.867 1.449 4.126) 5.229 2.293 ( 0.074 0.529 2.248) 2.310 2.412 ( -0.939 -0.287 -0.507) 1.105 2.662 ( 6.110 3.890 -4.531) 8.544 2.708 ( 2.314 8.874 -0.903) 9.216 2.744 ( 5.401 4.734 -1.938) 7.439 2.792 ( 4.461 1.726 -1.381) 4.979 2.850 ( 2.099 0.166 -4.216) 4.712 2.925 ( 4.474 2.442 -1.412) 5.289 2.977 ( -2.530 2.213 -3.832) 5.098 3.059 ( 1.747 2.154 -3.665) 4.596 3.071 ( 3.985 1.890 -0.797) 4.481 3.146 ( 3.432 3.674 -0.403) 5.044 3.200 ( -2.386 0.567 -2.796) 3.719 3.244 ( 0.610 -0.920 -1.133) 1.582 3.298 ( 3.265 2.171 3.895) 5.526 3.372 ( -3.163 -0.977 -1.149) 3.504 3.419 ( -0.824 -3.154 -2.877) 4.348 3.440 ( -3.559 -3.882 -0.583) 5.299 3.529 ( -2.309 -0.321 1.641) 2.850 3.571 ( -1.496 -6.825 2.774) 7.517 3.672 ( -6.581 -3.566 3.158) 8.124 3.783 ( 1.354 1.200 0.454) 1.866 3.814 ( -1.103 0.160 2.014) 2.302 3.880 ( 1.748 -0.699 0.968) 2.117 3.902 ( -1.886 0.769 -0.919) 2.235 4.045 ( 0.989 -3.040 -1.525) 3.542 4.082 ( -4.411 -1.586 -1.114) 4.818 4.180 ( 0.772 0.597 2.416) 2.605 4.251 ( 0.601 1.064 4.242) 4.414 ======================= Grid point 141 (49/52) ======================= q-point: (-0.29 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -0.403 -0.273 -5.255) 5.278 1.194 ( -3.560 0.384 -5.525) 6.584 1.282 ( 2.430 -0.628 1.161) 2.766 1.358 ( 3.236 2.648 -2.897) 5.087 1.436 ( -4.531 -2.440 -3.691) 6.333 1.650 ( -2.972 0.269 2.568) 3.937 1.663 ( 4.237 0.036 5.068) 6.606 1.751 ( -2.632 -0.420 4.370) 5.118 1.857 ( 1.907 0.037 4.813) 5.177 1.921 ( -1.616 1.734 4.530) 5.113 1.964 ( -5.357 -1.357 6.527) 8.552 2.052 ( -6.434 0.073 3.594) 7.370 2.304 ( 3.570 -0.144 -1.527) 3.886 2.380 ( 0.740 1.436 2.096) 2.646 2.400 ( -1.544 -1.255 3.576) 4.092 2.524 ( 0.986 -0.165 -15.106) 15.139 2.691 ( 3.716 -0.043 -5.681) 6.788 2.739 ( 5.058 -1.002 -2.871) 5.902 2.785 ( 1.848 1.884 -4.056) 4.839 2.831 ( 3.872 0.221 -1.210) 4.063 2.873 ( -0.354 -1.261 -2.917) 3.197 2.980 ( 6.489 1.836 0.743) 6.784 3.032 ( 2.755 -2.445 -3.191) 4.874 3.075 ( 3.338 0.334 -1.580) 3.708 3.155 ( 3.026 1.165 0.914) 3.369 3.196 ( -3.435 -3.214 -0.656) 4.750 3.217 ( -3.447 2.123 -2.621) 4.822 3.330 ( 1.806 1.119 0.751) 2.253 3.357 ( -0.104 0.114 -1.249) 1.259 3.391 ( 0.188 -0.471 0.632) 0.810 3.473 ( -0.222 -1.808 1.380) 2.285 3.502 ( -0.787 0.955 3.514) 3.725 3.586 ( -4.557 2.375 0.267) 5.145 3.663 ( -4.210 -1.795 2.333) 5.137 3.798 ( 2.673 -0.215 -0.453) 2.719 3.833 ( -0.885 0.343 -0.913) 1.318 3.850 ( -2.019 -0.176 0.276) 2.045 3.923 ( -1.407 -0.649 1.411) 2.095 4.017 ( -0.513 2.071 0.085) 2.135 4.049 ( -3.665 -1.266 -0.070) 3.878 4.218 ( -0.353 -0.086 1.160) 1.215 4.348 ( 2.051 -0.015 7.057) 7.349 ======================= Grid point 148 (50/52) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -0.000 0.000 -13.075) 13.075 1.010 ( -0.000 0.000 -13.075) 13.075 1.310 ( 0.000 -0.000 0.444) 0.444 1.385 ( 0.000 -0.000 0.963) 0.963 1.385 ( 0.000 -0.000 0.963) 0.963 1.660 ( 0.000 -0.000 5.055) 5.055 1.806 ( 0.000 -0.000 5.753) 5.753 1.806 ( 0.000 -0.000 5.753) 5.753 1.985 ( 0.000 -0.000 1.521) 1.521 2.002 ( 0.000 -0.000 5.423) 5.423 2.002 ( 0.000 -0.000 5.423) 5.423 2.043 ( 0.000 -0.000 5.682) 5.682 2.141 ( -0.000 0.000 -16.970) 16.970 2.305 ( -0.000 0.000 -9.888) 9.888 2.464 ( 0.000 -0.000 4.328) 4.328 2.464 ( 0.000 -0.000 4.328) 4.328 2.635 ( -0.000 0.000 -3.666) 3.666 2.721 ( -0.000 0.000 -4.573) 4.573 2.721 ( -0.000 0.000 -4.573) 4.573 2.786 ( -0.000 0.000 -3.748) 3.748 2.891 ( -0.000 0.000 -1.390) 1.390 3.000 ( -0.000 0.000 -2.579) 2.579 3.091 ( 0.000 -0.000 1.501) 1.501 3.108 ( 0.000 -0.000 0.018) 0.018 3.108 ( 0.000 -0.000 0.018) 0.018 3.147 ( -0.000 0.000 -2.852) 2.852 3.240 ( 0.000 -0.000 4.509) 4.509 3.346 ( 0.000 -0.000 0.210) 0.210 3.346 ( 0.000 -0.000 0.210) 0.210 3.444 ( 0.000 -0.000 0.944) 0.944 3.498 ( 0.000 -0.000 0.841) 0.841 3.498 ( 0.000 -0.000 0.841) 0.841 3.550 ( -0.000 0.000 -0.388) 0.388 3.666 ( 0.000 -0.000 2.487) 2.487 3.808 ( 0.000 -0.000 0.447) 0.447 3.822 ( -0.000 0.000 -1.349) 1.349 3.822 ( -0.000 0.000 -1.349) 1.349 3.914 ( 0.000 -0.000 0.878) 0.878 4.031 ( 0.000 -0.000 1.366) 1.366 4.031 ( 0.000 -0.000 1.366) 1.366 4.210 ( -0.000 0.000 -2.009) 2.009 4.483 ( 0.000 -0.000 8.153) 8.153 ======================= Grid point 186 (51/52) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 3.998 1.369 -0.000) 4.226 1.236 ( -0.678 -0.673 0.000) 0.956 1.274 ( 0.382 -0.608 -0.000) 0.718 1.459 ( 3.856 1.932 -0.000) 4.313 1.500 ( 2.206 -4.847 -0.000) 5.325 1.560 ( -0.581 4.535 0.000) 4.572 1.673 ( -3.574 -4.749 0.000) 5.943 1.746 ( -2.809 3.459 0.000) 4.456 1.762 ( -2.518 0.942 0.000) 2.688 1.805 ( -3.712 -0.796 0.000) 3.797 1.855 ( -8.123 -0.478 0.000) 8.137 1.983 ( -5.453 -0.057 0.000) 5.454 2.232 ( 6.551 -0.044 -0.000) 6.552 2.302 ( -2.239 0.368 0.000) 2.269 2.415 ( -0.067 -0.198 0.000) 0.209 2.708 ( 11.790 0.611 -0.000) 11.806 2.773 ( 4.152 -1.186 -0.000) 4.318 2.793 ( 6.789 -0.957 -0.000) 6.856 2.861 ( 2.080 0.482 -0.000) 2.135 2.889 ( 1.756 0.990 -0.000) 2.015 2.963 ( 2.955 1.909 -0.000) 3.518 3.023 ( -0.666 -3.528 -0.000) 3.591 3.076 ( 5.208 -0.144 -0.000) 5.210 3.122 ( 2.090 3.661 -0.000) 4.215 3.205 ( -1.233 -1.982 0.000) 2.334 3.214 ( 0.991 -2.238 -0.000) 2.448 3.252 ( 2.767 0.742 -0.000) 2.864 3.289 ( -4.363 2.156 0.000) 4.867 3.366 ( -0.320 -6.187 -0.000) 6.195 3.390 ( -2.905 2.784 0.000) 4.024 3.409 ( -2.457 4.466 0.000) 5.098 3.473 ( -3.496 -2.431 0.000) 4.258 3.540 ( -7.358 2.319 0.000) 7.715 3.599 ( -4.122 -1.373 0.000) 4.345 3.786 ( 0.222 -0.430 -0.000) 0.484 3.787 ( -0.016 0.085 0.000) 0.087 3.884 ( 3.961 0.616 -0.000) 4.009 3.926 ( -0.068 -0.793 -0.000) 0.796 4.034 ( -0.618 1.477 0.000) 1.601 4.078 ( -4.696 -1.217 0.000) 4.851 4.169 ( 0.693 0.247 -0.000) 0.736 4.217 ( 0.454 -0.183 -0.000) 0.489 ======================= Grid point 194 (52/52) ======================= q-point: (-0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( -0.000 0.000 -1.006) 1.006 1.212 ( -0.000 0.000 -1.006) 1.006 1.287 ( 0.000 -0.000 0.283) 0.283 1.469 ( -0.000 0.000 -4.575) 4.575 1.469 ( -0.000 0.000 -4.575) 4.575 1.560 ( 0.000 -0.000 1.642) 1.642 1.697 ( 0.000 -0.000 0.068) 0.068 1.697 ( 0.000 -0.000 0.068) 0.068 1.760 ( 0.000 -0.000 6.184) 6.184 1.836 ( 0.000 -0.000 5.229) 5.229 1.836 ( 0.000 -0.000 5.229) 5.229 1.944 ( 0.000 -0.000 1.672) 1.672 2.316 ( 0.000 -0.000 3.693) 3.693 2.316 ( 0.000 -0.000 3.693) 3.693 2.397 ( -0.000 0.000 -2.291) 2.291 2.743 ( -0.000 0.000 -8.957) 8.957 2.784 ( -0.000 0.000 -4.460) 4.460 2.828 ( 0.000 -0.000 2.116) 2.116 2.867 ( -0.000 0.000 -3.353) 3.353 2.867 ( -0.000 0.000 -3.353) 3.353 2.929 ( -0.000 0.000 -7.022) 7.022 3.057 ( 0.000 -0.000 1.748) 1.748 3.127 ( -0.000 0.000 -1.152) 1.152 3.127 ( -0.000 0.000 -1.152) 1.152 3.128 ( 0.000 -0.000 0.922) 0.922 3.155 ( -0.000 0.000 -6.411) 6.411 3.240 ( -0.000 0.000 -1.609) 1.609 3.344 ( -0.000 0.000 -0.138) 0.138 3.344 ( -0.000 0.000 -0.138) 0.138 3.421 ( 0.000 -0.000 1.416) 1.416 3.436 ( 0.000 -0.000 8.046) 8.046 3.460 ( 0.000 -0.000 1.349) 1.349 3.460 ( 0.000 -0.000 1.349) 1.349 3.582 ( 0.000 -0.000 2.024) 2.024 3.806 ( 0.000 -0.000 2.122) 2.122 3.806 ( 0.000 -0.000 2.122) 2.122 3.885 ( -0.000 0.000 -4.496) 4.496 3.919 ( -0.000 0.000 -0.680) 0.680 4.021 ( -0.000 0.000 -0.872) 0.872 4.021 ( -0.000 0.000 -0.872) 0.872 4.191 ( 0.000 -0.000 1.953) 1.953 4.268 ( 0.000 -0.000 5.205) 5.205 =================== 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 3/14406 10.0 251.452 251.452 276.517 0.000 -0.000 -0.000 3/14406 20.0 38.283 38.283 43.097 0.000 -0.000 -0.000 3/14406 30.0 14.039 14.039 16.192 0.000 -0.000 -0.000 3/14406 40.0 7.951 7.951 9.242 0.000 -0.000 -0.000 3/14406 50.0 5.535 5.535 6.437 0.000 -0.000 0.000 3/14406 60.0 4.283 4.283 4.973 0.000 -0.000 0.000 3/14406 70.0 3.519 3.519 4.079 0.000 -0.000 0.000 3/14406 80.0 3.001 3.001 3.472 0.000 -0.000 0.000 3/14406 90.0 2.624 2.624 3.032 0.000 -0.000 0.000 3/14406 100.0 2.336 2.336 2.696 0.000 -0.000 0.000 3/14406 110.0 2.108 2.108 2.430 0.000 -0.000 0.000 3/14406 120.0 1.922 1.922 2.213 0.000 -0.000 0.000 3/14406 130.0 1.767 1.767 2.034 0.000 -0.000 0.000 3/14406 140.0 1.636 1.636 1.882 0.000 -0.000 0.000 3/14406 150.0 1.523 1.523 1.752 0.000 -0.000 0.000 3/14406 160.0 1.426 1.426 1.639 0.000 -0.000 0.000 3/14406 170.0 1.340 1.340 1.540 0.000 -0.000 0.000 3/14406 180.0 1.264 1.264 1.452 0.000 -0.000 0.000 3/14406 190.0 1.197 1.197 1.374 0.000 -0.000 0.000 3/14406 200.0 1.136 1.136 1.304 0.000 -0.000 0.000 3/14406 210.0 1.082 1.082 1.241 0.000 -0.000 0.000 3/14406 220.0 1.032 1.032 1.184 0.000 -0.000 0.000 3/14406 230.0 0.987 0.987 1.132 0.000 -0.000 0.000 3/14406 240.0 0.945 0.945 1.085 0.000 -0.000 0.000 3/14406 250.0 0.907 0.907 1.041 0.000 -0.000 0.000 3/14406 260.0 0.872 0.872 1.000 0.000 -0.000 0.000 3/14406 270.0 0.840 0.840 0.963 0.000 -0.000 0.000 3/14406 280.0 0.810 0.810 0.929 0.000 -0.000 0.000 3/14406 290.0 0.782 0.782 0.896 0.000 -0.000 0.000 3/14406 300.0 0.756 0.756 0.866 0.000 -0.000 0.000 3/14406 310.0 0.731 0.731 0.838 0.000 -0.000 0.000 3/14406 320.0 0.708 0.708 0.812 0.000 -0.000 0.000 3/14406 330.0 0.687 0.687 0.787 0.000 -0.000 0.000 3/14406 340.0 0.667 0.667 0.764 0.000 -0.000 0.000 3/14406 350.0 0.648 0.648 0.742 0.000 -0.000 0.000 3/14406 360.0 0.630 0.630 0.722 0.000 -0.000 0.000 3/14406 370.0 0.613 0.613 0.702 0.000 -0.000 0.000 3/14406 380.0 0.596 0.596 0.684 0.000 -0.000 0.000 3/14406 390.0 0.581 0.581 0.666 0.000 -0.000 0.000 3/14406 400.0 0.567 0.567 0.649 0.000 -0.000 0.000 3/14406 410.0 0.553 0.553 0.634 0.000 -0.000 0.000 3/14406 420.0 0.540 0.540 0.618 0.000 -0.000 0.000 3/14406 430.0 0.527 0.527 0.604 0.000 -0.000 0.000 3/14406 440.0 0.515 0.515 0.590 0.000 -0.000 0.000 3/14406 450.0 0.504 0.504 0.577 0.000 -0.000 0.000 3/14406 460.0 0.493 0.493 0.565 0.000 -0.000 0.000 3/14406 470.0 0.482 0.482 0.553 0.000 -0.000 0.000 3/14406 480.0 0.472 0.472 0.541 0.000 -0.000 0.000 3/14406 490.0 0.463 0.463 0.530 0.000 -0.000 0.000 3/14406 500.0 0.453 0.453 0.519 0.000 -0.000 0.000 3/14406 510.0 0.445 0.445 0.509 0.000 -0.000 0.000 3/14406 520.0 0.436 0.436 0.499 0.000 -0.000 0.000 3/14406 530.0 0.428 0.428 0.490 0.000 -0.000 0.000 3/14406 540.0 0.420 0.420 0.481 0.000 -0.000 0.000 3/14406 550.0 0.412 0.412 0.472 0.000 -0.000 0.000 3/14406 560.0 0.405 0.405 0.464 0.000 -0.000 0.000 3/14406 570.0 0.398 0.398 0.456 0.000 -0.000 0.000 3/14406 580.0 0.391 0.391 0.448 0.000 -0.000 0.000 3/14406 590.0 0.384 0.384 0.440 0.000 -0.000 0.000 3/14406 600.0 0.378 0.378 0.433 0.000 -0.000 0.000 3/14406 610.0 0.372 0.372 0.426 0.000 -0.000 0.000 3/14406 620.0 0.366 0.366 0.419 0.000 -0.000 0.000 3/14406 630.0 0.360 0.360 0.412 0.000 -0.000 0.000 3/14406 640.0 0.354 0.354 0.406 0.000 -0.000 0.000 3/14406 650.0 0.349 0.349 0.400 0.000 -0.000 0.000 3/14406 660.0 0.344 0.344 0.394 0.000 -0.000 0.000 3/14406 670.0 0.339 0.339 0.388 0.000 -0.000 0.000 3/14406 680.0 0.334 0.334 0.382 0.000 -0.000 0.000 3/14406 690.0 0.329 0.329 0.377 0.000 -0.000 0.000 3/14406 700.0 0.324 0.324 0.371 0.000 -0.000 0.000 3/14406 710.0 0.320 0.320 0.366 0.000 -0.000 0.000 3/14406 720.0 0.315 0.315 0.361 0.000 -0.000 0.000 3/14406 730.0 0.311 0.311 0.356 0.000 -0.000 0.000 3/14406 740.0 0.307 0.307 0.351 0.000 -0.000 0.000 3/14406 750.0 0.303 0.303 0.346 0.000 -0.000 0.000 3/14406 760.0 0.299 0.299 0.342 0.000 -0.000 0.000 3/14406 770.0 0.295 0.295 0.337 0.000 -0.000 0.000 3/14406 780.0 0.291 0.291 0.333 0.000 -0.000 0.000 3/14406 790.0 0.287 0.287 0.329 0.000 -0.000 0.000 3/14406 800.0 0.284 0.284 0.325 0.000 -0.000 0.000 3/14406 810.0 0.280 0.280 0.321 0.000 -0.000 0.000 3/14406 820.0 0.277 0.277 0.317 0.000 -0.000 0.000 3/14406 830.0 0.273 0.273 0.313 0.000 -0.000 0.000 3/14406 840.0 0.270 0.270 0.309 0.000 -0.000 0.000 3/14406 850.0 0.267 0.267 0.306 0.000 -0.000 0.000 3/14406 860.0 0.264 0.264 0.302 0.000 -0.000 0.000 3/14406 870.0 0.261 0.261 0.299 0.000 -0.000 0.000 3/14406 880.0 0.258 0.258 0.295 0.000 -0.000 0.000 3/14406 890.0 0.255 0.255 0.292 0.000 -0.000 0.000 3/14406 900.0 0.252 0.252 0.289 0.000 -0.000 0.000 3/14406 910.0 0.249 0.249 0.286 0.000 -0.000 0.000 3/14406 920.0 0.247 0.247 0.282 0.000 -0.000 0.000 3/14406 930.0 0.244 0.244 0.279 0.000 -0.000 0.000 3/14406 940.0 0.241 0.241 0.276 0.000 -0.000 0.000 3/14406 950.0 0.239 0.239 0.274 0.000 -0.000 0.000 3/14406 960.0 0.236 0.236 0.271 0.000 -0.000 0.000 3/14406 970.0 0.234 0.234 0.268 0.000 -0.000 0.000 3/14406 980.0 0.232 0.232 0.265 0.000 -0.000 0.000 3/14406 990.0 0.229 0.229 0.263 0.000 -0.000 0.000 3/14406 1000.0 0.227 0.227 0.260 0.000 -0.000 0.000 3/14406 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:28:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|