----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:03:33]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.633793275000000 4.633793275000000 4.633793275000000 b 4.633793275000000 -4.633793275000000 4.633793275000000 c 4.633793275000000 4.633793275000000 -4.633793275000000 Atomic positions (fractional): *1 O 0.59496086576765 0.29179423987325 0.00000000000000 15.999 2 O 0.40503913423235 0.69683337410560 0.40503913423235 15.999 3 O 0.29179423987325 0.59496086576765 0.00000000000000 15.999 4 O 0.00000000000000 0.59496086576765 0.29179423987324 15.999 5 O 0.30316662589440 0.70820576012676 0.70820576012676 15.999 6 O 0.70820576012676 0.70820576012676 0.30316662589440 15.999 7 O 0.70820576012676 0.30316662589440 0.70820576012676 15.999 8 O 0.29179423987325 0.00000000000000 0.59496086576765 15.999 9 O 0.59496086576765 0.00000000000000 0.29179423987324 15.999 10 O 0.69683337410560 0.40503913423235 0.40503913423235 15.999 11 O 0.00000000000000 0.29179423987325 0.59496086576765 15.999 12 O 0.40503913423235 0.40503913423235 0.69683337410560 15.999 *13 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 14 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 15 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 16 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 17 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 18 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 *19 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 *20 Sr 0.36561696991769 0.00000000000000 0.00000000000000 87.620 21 Sr 0.00000000000000 0.00000000000000 0.36561696991769 87.620 22 Sr 0.63438303008231 0.63438303008231 0.63438303008231 87.620 23 Sr 0.00000000000000 0.36561696991769 0.00000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.267586550000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.267586550000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.267586550000001 Atomic positions (fractional): *1 O 0.84841668705280 0.15158331294720 0.44337755282044 15.999 > 1 2 O 0.84841668705280 0.55662244717956 0.84841668705280 15.999 > 2 3 O 0.15158331294720 0.84841668705280 0.44337755282044 15.999 > 3 4 O 0.94337755282044 0.34841668705280 0.65158331294720 15.999 > 4 5 O 0.55662244717956 0.15158331294720 0.15158331294720 15.999 > 5 6 O 0.15158331294720 0.15158331294720 0.55662244717956 15.999 > 6 7 O 0.15158331294720 0.55662244717956 0.15158331294720 15.999 > 7 8 O 0.15158331294720 0.44337755282044 0.84841668705280 15.999 > 8 9 O 0.34841668705280 0.94337755282044 0.65158331294720 15.999 > 9 10 O 0.55662244717956 0.84841668705280 0.84841668705280 15.999 > 10 11 O 0.44337755282044 0.15158331294720 0.84841668705280 15.999 > 11 12 O 0.34841668705280 0.34841668705280 0.05662244717956 15.999 > 12 13 O 0.34841668705280 0.65158331294720 0.94337755282044 15.999 > 1 14 O 0.34841668705280 0.05662244717955 0.34841668705280 15.999 > 2 15 O 0.65158331294720 0.34841668705280 0.94337755282044 15.999 > 3 16 O 0.44337755282045 0.84841668705280 0.15158331294720 15.999 > 4 17 O 0.05662244717955 0.65158331294720 0.65158331294720 15.999 > 5 18 O 0.65158331294720 0.65158331294720 0.05662244717955 15.999 > 6 19 O 0.65158331294720 0.05662244717955 0.65158331294720 15.999 > 7 20 O 0.65158331294720 0.94337755282044 0.34841668705280 15.999 > 8 21 O 0.84841668705280 0.44337755282045 0.15158331294720 15.999 > 9 22 O 0.05662244717955 0.34841668705280 0.34841668705280 15.999 > 10 23 O 0.94337755282044 0.65158331294720 0.34841668705280 15.999 > 11 24 O 0.84841668705280 0.84841668705280 0.55662244717956 15.999 > 12 *25 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 13 26 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 14 27 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 15 28 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 16 29 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 17 30 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 18 31 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 13 32 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 14 33 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 15 34 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 16 35 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 17 36 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 18 *37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 19 38 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 19 *39 Sr 0.31719151504116 0.68280848495885 0.68280848495885 87.620 > 20 40 Sr 0.18280848495884 0.18280848495884 0.81719151504115 87.620 > 21 41 Sr 0.31719151504116 0.31719151504116 0.31719151504116 87.620 > 22 42 Sr 0.68280848495885 0.31719151504116 0.68280848495885 87.620 > 23 43 Sr 0.81719151504115 0.18280848495884 0.18280848495884 87.620 > 20 44 Sr 0.68280848495885 0.68280848495885 0.31719151504116 87.620 > 21 45 Sr 0.81719151504115 0.81719151504115 0.81719151504115 87.620 > 22 46 Sr 0.18280848495884 0.81719151504115 0.18280848495884 87.620 > 23 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.267586550000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.267586550000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.267586550000001 Atomic positions (fractional): *1 O 0.84841668705280 0.15158331294720 0.44337755282044 15.999 > 1 2 O 0.84841668705280 0.55662244717956 0.84841668705280 15.999 > 2 3 O 0.15158331294720 0.84841668705280 0.44337755282044 15.999 > 3 4 O 0.94337755282044 0.34841668705280 0.65158331294720 15.999 > 4 5 O 0.55662244717956 0.15158331294720 0.15158331294720 15.999 > 5 6 O 0.15158331294720 0.15158331294720 0.55662244717956 15.999 > 6 7 O 0.15158331294720 0.55662244717956 0.15158331294720 15.999 > 7 8 O 0.15158331294720 0.44337755282044 0.84841668705280 15.999 > 8 9 O 0.34841668705280 0.94337755282044 0.65158331294720 15.999 > 9 10 O 0.55662244717956 0.84841668705280 0.84841668705280 15.999 > 10 11 O 0.44337755282044 0.15158331294720 0.84841668705280 15.999 > 11 12 O 0.34841668705280 0.34841668705280 0.05662244717956 15.999 > 12 13 O 0.34841668705280 0.65158331294720 0.94337755282044 15.999 > 1 14 O 0.34841668705280 0.05662244717955 0.34841668705280 15.999 > 2 15 O 0.65158331294720 0.34841668705280 0.94337755282044 15.999 > 3 16 O 0.44337755282045 0.84841668705280 0.15158331294720 15.999 > 4 17 O 0.05662244717955 0.65158331294720 0.65158331294720 15.999 > 5 18 O 0.65158331294720 0.65158331294720 0.05662244717955 15.999 > 6 19 O 0.65158331294720 0.05662244717955 0.65158331294720 15.999 > 7 20 O 0.65158331294720 0.94337755282044 0.34841668705280 15.999 > 8 21 O 0.84841668705280 0.44337755282045 0.15158331294720 15.999 > 9 22 O 0.05662244717955 0.34841668705280 0.34841668705280 15.999 > 10 23 O 0.94337755282044 0.65158331294720 0.34841668705280 15.999 > 11 24 O 0.84841668705280 0.84841668705280 0.55662244717956 15.999 > 12 *25 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 13 26 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 14 27 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 15 28 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 16 29 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 17 30 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 18 31 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 13 32 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 14 33 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 15 34 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 16 35 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 17 36 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 18 *37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 19 38 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 19 *39 Sr 0.31719151504116 0.68280848495885 0.68280848495885 87.620 > 20 40 Sr 0.18280848495884 0.18280848495884 0.81719151504115 87.620 > 21 41 Sr 0.31719151504116 0.31719151504116 0.31719151504116 87.620 > 22 42 Sr 0.68280848495885 0.31719151504116 0.68280848495885 87.620 > 23 43 Sr 0.81719151504115 0.18280848495884 0.18280848495884 87.620 > 20 44 Sr 0.68280848495885 0.68280848495885 0.31719151504116 87.620 > 21 45 Sr 0.81719151504115 0.81719151504115 0.81719151504115 87.620 > 22 46 Sr 0.18280848495884 0.81719151504115 0.18280848495884 87.620 > 23 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8430757 0.0000000 0.0000000 0.0000000 2.8430757 0.0000000 0.0000000 0.0000000 2.8430757 -------------------------- Born effective charges -------------------------- 1 O -1.7940768 -0.5133090 -0.0172956 -0.5133090 -1.7940768 0.0172956 -0.0251137 0.0251137 -1.8555496 2 O -1.7940768 0.0172956 0.5133090 0.0251137 -1.8555496 0.0251137 0.5133090 0.0172956 -1.7940768 3 O -1.7940768 -0.5133090 0.0172956 -0.5133090 -1.7940768 -0.0172956 0.0251137 -0.0251137 -1.8555496 4 O -1.8555496 -0.0251137 0.0251137 -0.0172956 -1.7940768 -0.5133090 0.0172956 -0.5133090 -1.7940768 5 O -1.8555496 -0.0251137 -0.0251137 -0.0172956 -1.7940768 0.5133090 -0.0172956 0.5133090 -1.7940768 6 O -1.7940768 0.5133090 -0.0172956 0.5133090 -1.7940768 -0.0172956 -0.0251137 -0.0251137 -1.8555496 7 O -1.7940768 -0.0172956 0.5133090 -0.0251137 -1.8555496 -0.0251137 0.5133090 -0.0172956 -1.7940768 8 O -1.7940768 0.0172956 -0.5133090 0.0251137 -1.8555496 -0.0251137 -0.5133090 -0.0172956 -1.7940768 9 O -1.7940768 -0.0172956 -0.5133090 -0.0251137 -1.8555496 0.0251137 -0.5133090 0.0172956 -1.7940768 10 O -1.8555496 0.0251137 0.0251137 0.0172956 -1.7940768 0.5133090 0.0172956 0.5133090 -1.7940768 11 O -1.8555496 0.0251137 -0.0251137 0.0172956 -1.7940768 -0.5133090 -0.0172956 -0.5133090 -1.7940768 12 O -1.7940768 0.5133090 0.0172956 0.5133090 -1.7940768 0.0172956 0.0251137 0.0251137 -1.8555496 13 Al 2.3286999 0.0000000 -0.0000000 0.0000000 2.4900896 -0.0196535 -0.0000000 0.0196535 2.4900896 14 Al 2.3286999 0.0000000 -0.0000000 0.0000000 2.4900896 0.0196535 -0.0000000 -0.0196535 2.4900896 15 Al 2.4900896 0.0000000 -0.0196535 0.0000000 2.3286999 0.0000000 0.0196535 -0.0000000 2.4900896 16 Al 2.4900896 0.0000000 0.0196535 0.0000000 2.3286999 0.0000000 -0.0196535 -0.0000000 2.4900896 17 Al 2.4900896 0.0196535 -0.0000000 -0.0196535 2.4900896 0.0000000 -0.0000000 -0.0000000 2.3286999 18 Al 2.4900896 -0.0196535 -0.0000000 0.0196535 2.4900896 0.0000000 -0.0000000 -0.0000000 2.3286999 19 S -1.9040221 0.0000000 -0.0000000 0.0000000 -1.9040221 0.0000000 -0.0000000 -0.0000000 -1.9040221 20 Sr 2.2652691 0.0420334 0.0420334 0.0420334 2.2652691 -0.0420334 0.0420334 -0.0420334 2.2652691 21 Sr 2.2652691 -0.0420334 0.0420334 -0.0420334 2.2652691 0.0420334 0.0420334 0.0420334 2.2652691 22 Sr 2.2652691 -0.0420334 -0.0420334 -0.0420334 2.2652691 -0.0420334 -0.0420334 -0.0420334 2.2652691 23 Sr 2.2652691 0.0420334 -0.0420334 0.0420334 2.2652691 0.0420334 -0.0420334 0.0420334 2.2652691 ---------------------------------------------------------------------------- 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: 138/138 Permutation basis: 5613/5613 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True ----- Solver_atoms: 1 -- 46 / 46 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.042 Solver_block: 160 / 160 - Time: 0.027 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.071 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 138/138 Permutation basis: 5613/5613 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:03:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:03:36]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.633793275000000 4.633793275000000 4.633793275000000 b 4.633793275000000 -4.633793275000000 4.633793275000000 c 4.633793275000000 4.633793275000000 -4.633793275000000 Atomic positions (fractional): 1 O 0.59496086576765 0.29179423987325 0.00000000000000 15.999 2 O 0.40503913423235 0.69683337410560 0.40503913423235 15.999 3 O 0.29179423987325 0.59496086576765 0.00000000000000 15.999 4 O 0.00000000000000 0.59496086576765 0.29179423987324 15.999 5 O 0.30316662589440 0.70820576012676 0.70820576012676 15.999 6 O 0.70820576012676 0.70820576012676 0.30316662589440 15.999 7 O 0.70820576012676 0.30316662589440 0.70820576012676 15.999 8 O 0.29179423987325 0.00000000000000 0.59496086576765 15.999 9 O 0.59496086576765 0.00000000000000 0.29179423987324 15.999 10 O 0.69683337410560 0.40503913423235 0.40503913423235 15.999 11 O 0.00000000000000 0.29179423987325 0.59496086576765 15.999 12 O 0.40503913423235 0.40503913423235 0.69683337410560 15.999 13 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 14 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 15 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 16 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 17 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 18 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 19 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 20 Sr 0.36561696991769 0.00000000000000 0.00000000000000 87.620 21 Sr 0.00000000000000 0.00000000000000 0.36561696991769 87.620 22 Sr 0.63438303008231 0.63438303008231 0.63438303008231 87.620 23 Sr 0.00000000000000 0.36561696991769 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.267586550000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.267586550000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.267586550000001 Atomic positions (fractional): 1 O 0.84841668705280 0.15158331294720 0.44337755282044 15.999 > 1 2 O 0.84841668705280 0.55662244717956 0.84841668705280 15.999 > 2 3 O 0.15158331294720 0.84841668705280 0.44337755282044 15.999 > 3 4 O 0.94337755282044 0.34841668705280 0.65158331294720 15.999 > 4 5 O 0.55662244717956 0.15158331294720 0.15158331294720 15.999 > 5 6 O 0.15158331294720 0.15158331294720 0.55662244717956 15.999 > 6 7 O 0.15158331294720 0.55662244717956 0.15158331294720 15.999 > 7 8 O 0.15158331294720 0.44337755282044 0.84841668705280 15.999 > 8 9 O 0.34841668705280 0.94337755282044 0.65158331294720 15.999 > 9 10 O 0.55662244717956 0.84841668705280 0.84841668705280 15.999 > 10 11 O 0.44337755282044 0.15158331294720 0.84841668705280 15.999 > 11 12 O 0.34841668705280 0.34841668705280 0.05662244717956 15.999 > 12 13 O 0.34841668705280 0.65158331294720 0.94337755282044 15.999 > 1 14 O 0.34841668705280 0.05662244717955 0.34841668705280 15.999 > 2 15 O 0.65158331294720 0.34841668705280 0.94337755282044 15.999 > 3 16 O 0.44337755282045 0.84841668705280 0.15158331294720 15.999 > 4 17 O 0.05662244717955 0.65158331294720 0.65158331294720 15.999 > 5 18 O 0.65158331294720 0.65158331294720 0.05662244717955 15.999 > 6 19 O 0.65158331294720 0.05662244717955 0.65158331294720 15.999 > 7 20 O 0.65158331294720 0.94337755282044 0.34841668705280 15.999 > 8 21 O 0.84841668705280 0.44337755282045 0.15158331294720 15.999 > 9 22 O 0.05662244717955 0.34841668705280 0.34841668705280 15.999 > 10 23 O 0.94337755282044 0.65158331294720 0.34841668705280 15.999 > 11 24 O 0.84841668705280 0.84841668705280 0.55662244717956 15.999 > 12 25 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 25 26 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 26 27 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 27 28 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 28 29 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 29 30 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 30 31 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 25 32 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 26 33 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 27 34 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 28 35 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 29 36 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 30 37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 37 38 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 37 39 Sr 0.31719151504116 0.68280848495885 0.68280848495885 87.620 > 39 40 Sr 0.18280848495884 0.18280848495884 0.81719151504115 87.620 > 40 41 Sr 0.31719151504116 0.31719151504116 0.31719151504116 87.620 > 41 42 Sr 0.68280848495885 0.31719151504116 0.68280848495885 87.620 > 42 43 Sr 0.81719151504115 0.18280848495884 0.18280848495884 87.620 > 39 44 Sr 0.68280848495885 0.68280848495885 0.31719151504116 87.620 > 40 45 Sr 0.81719151504115 0.81719151504115 0.81719151504115 87.620 > 41 46 Sr 0.18280848495884 0.81719151504115 0.18280848495884 87.620 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8430757 0.0000000 0.0000000 0.0000000 2.8430757 0.0000000 0.0000000 0.0000000 2.8430757 -------------------------- Born effective charges -------------------------- 1 O -1.7940768 -0.5133090 -0.0172956 -0.5133090 -1.7940768 0.0172956 -0.0251137 0.0251137 -1.8555496 2 O -1.7940768 0.0172956 0.5133090 0.0251137 -1.8555496 0.0251137 0.5133090 0.0172956 -1.7940768 3 O -1.7940768 -0.5133090 0.0172956 -0.5133090 -1.7940768 -0.0172956 0.0251137 -0.0251137 -1.8555496 4 O -1.8555496 -0.0251137 0.0251137 -0.0172956 -1.7940768 -0.5133090 0.0172956 -0.5133090 -1.7940768 5 O -1.8555496 -0.0251137 -0.0251137 -0.0172956 -1.7940768 0.5133090 -0.0172956 0.5133090 -1.7940768 6 O -1.7940768 0.5133090 -0.0172956 0.5133090 -1.7940768 -0.0172956 -0.0251137 -0.0251137 -1.8555496 7 O -1.7940768 -0.0172956 0.5133090 -0.0251137 -1.8555496 -0.0251137 0.5133090 -0.0172956 -1.7940768 8 O -1.7940768 0.0172956 -0.5133090 0.0251137 -1.8555496 -0.0251137 -0.5133090 -0.0172956 -1.7940768 9 O -1.7940768 -0.0172956 -0.5133090 -0.0251137 -1.8555496 0.0251137 -0.5133090 0.0172956 -1.7940768 10 O -1.8555496 0.0251137 0.0251137 0.0172956 -1.7940768 0.5133090 0.0172956 0.5133090 -1.7940768 11 O -1.8555496 0.0251137 -0.0251137 0.0172956 -1.7940768 -0.5133090 -0.0172956 -0.5133090 -1.7940768 12 O -1.7940768 0.5133090 0.0172956 0.5133090 -1.7940768 0.0172956 0.0251137 0.0251137 -1.8555496 13 Al 2.3286999 0.0000000 -0.0000000 0.0000000 2.4900896 -0.0196535 -0.0000000 0.0196535 2.4900896 14 Al 2.3286999 0.0000000 -0.0000000 0.0000000 2.4900896 0.0196535 -0.0000000 -0.0196535 2.4900896 15 Al 2.4900896 0.0000000 -0.0196535 0.0000000 2.3286999 0.0000000 0.0196535 -0.0000000 2.4900896 16 Al 2.4900896 0.0000000 0.0196535 0.0000000 2.3286999 0.0000000 -0.0196535 -0.0000000 2.4900896 17 Al 2.4900896 0.0196535 -0.0000000 -0.0196535 2.4900896 0.0000000 -0.0000000 -0.0000000 2.3286999 18 Al 2.4900896 -0.0196535 -0.0000000 0.0196535 2.4900896 0.0000000 -0.0000000 -0.0000000 2.3286999 19 S -1.9040221 0.0000000 -0.0000000 0.0000000 -1.9040221 0.0000000 -0.0000000 -0.0000000 -1.9040221 20 Sr 2.2652691 0.0420334 0.0420334 0.0420334 2.2652691 -0.0420334 0.0420334 -0.0420334 2.2652691 21 Sr 2.2652691 -0.0420334 0.0420334 -0.0420334 2.2652691 0.0420334 0.0420334 0.0420334 2.2652691 22 Sr 2.2652691 -0.0420334 -0.0420334 -0.0420334 2.2652691 -0.0420334 -0.0420334 -0.0420334 2.2652691 23 Sr 2.2652691 0.0420334 -0.0420334 0.0420334 2.2652691 0.0420334 -0.0420334 0.0420334 2.2652691 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) 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 2026-01-07 23:03:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:03:39]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.633793275000000 4.633793275000000 4.633793275000000 b 4.633793275000000 -4.633793275000000 4.633793275000000 c 4.633793275000000 4.633793275000000 -4.633793275000000 Atomic positions (fractional): 1 O 0.59496086576765 0.29179423987325 0.00000000000000 15.999 2 O 0.40503913423235 0.69683337410560 0.40503913423235 15.999 3 O 0.29179423987325 0.59496086576765 0.00000000000000 15.999 4 O 0.00000000000000 0.59496086576765 0.29179423987324 15.999 5 O 0.30316662589440 0.70820576012676 0.70820576012676 15.999 6 O 0.70820576012676 0.70820576012676 0.30316662589440 15.999 7 O 0.70820576012676 0.30316662589440 0.70820576012676 15.999 8 O 0.29179423987325 0.00000000000000 0.59496086576765 15.999 9 O 0.59496086576765 0.00000000000000 0.29179423987324 15.999 10 O 0.69683337410560 0.40503913423235 0.40503913423235 15.999 11 O 0.00000000000000 0.29179423987325 0.59496086576765 15.999 12 O 0.40503913423235 0.40503913423235 0.69683337410560 15.999 13 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 14 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 15 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 16 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 17 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 18 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 19 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 20 Sr 0.36561696991769 0.00000000000000 0.00000000000000 87.620 21 Sr 0.00000000000000 0.00000000000000 0.36561696991769 87.620 22 Sr 0.63438303008231 0.63438303008231 0.63438303008231 87.620 23 Sr 0.00000000000000 0.36561696991769 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.267586550000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.267586550000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.267586550000001 Atomic positions (fractional): 1 O 0.84841668705280 0.15158331294720 0.44337755282044 15.999 > 1 2 O 0.84841668705280 0.55662244717956 0.84841668705280 15.999 > 2 3 O 0.15158331294720 0.84841668705280 0.44337755282044 15.999 > 3 4 O 0.94337755282044 0.34841668705280 0.65158331294720 15.999 > 4 5 O 0.55662244717956 0.15158331294720 0.15158331294720 15.999 > 5 6 O 0.15158331294720 0.15158331294720 0.55662244717956 15.999 > 6 7 O 0.15158331294720 0.55662244717956 0.15158331294720 15.999 > 7 8 O 0.15158331294720 0.44337755282044 0.84841668705280 15.999 > 8 9 O 0.34841668705280 0.94337755282044 0.65158331294720 15.999 > 9 10 O 0.55662244717956 0.84841668705280 0.84841668705280 15.999 > 10 11 O 0.44337755282044 0.15158331294720 0.84841668705280 15.999 > 11 12 O 0.34841668705280 0.34841668705280 0.05662244717956 15.999 > 12 13 O 0.34841668705280 0.65158331294720 0.94337755282044 15.999 > 1 14 O 0.34841668705280 0.05662244717955 0.34841668705280 15.999 > 2 15 O 0.65158331294720 0.34841668705280 0.94337755282044 15.999 > 3 16 O 0.44337755282045 0.84841668705280 0.15158331294720 15.999 > 4 17 O 0.05662244717955 0.65158331294720 0.65158331294720 15.999 > 5 18 O 0.65158331294720 0.65158331294720 0.05662244717955 15.999 > 6 19 O 0.65158331294720 0.05662244717955 0.65158331294720 15.999 > 7 20 O 0.65158331294720 0.94337755282044 0.34841668705280 15.999 > 8 21 O 0.84841668705280 0.44337755282045 0.15158331294720 15.999 > 9 22 O 0.05662244717955 0.34841668705280 0.34841668705280 15.999 > 10 23 O 0.94337755282044 0.65158331294720 0.34841668705280 15.999 > 11 24 O 0.84841668705280 0.84841668705280 0.55662244717956 15.999 > 12 25 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 25 26 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 26 27 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 27 28 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 28 29 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 29 30 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 30 31 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 25 32 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 26 33 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 27 34 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 28 35 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 29 36 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 30 37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 37 38 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 37 39 Sr 0.31719151504116 0.68280848495885 0.68280848495885 87.620 > 39 40 Sr 0.18280848495884 0.18280848495884 0.81719151504115 87.620 > 40 41 Sr 0.31719151504116 0.31719151504116 0.31719151504116 87.620 > 41 42 Sr 0.68280848495885 0.31719151504116 0.68280848495885 87.620 > 42 43 Sr 0.81719151504115 0.18280848495884 0.18280848495884 87.620 > 39 44 Sr 0.68280848495885 0.68280848495885 0.31719151504116 87.620 > 40 45 Sr 0.81719151504115 0.81719151504115 0.81719151504115 87.620 > 41 46 Sr 0.18280848495884 0.81719151504115 0.18280848495884 87.620 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8430757 0.0000000 0.0000000 0.0000000 2.8430757 0.0000000 0.0000000 0.0000000 2.8430757 -------------------------- Born effective charges -------------------------- 1 O -1.7940768 -0.5133090 -0.0172956 -0.5133090 -1.7940768 0.0172956 -0.0251137 0.0251137 -1.8555496 2 O -1.7940768 0.0172956 0.5133090 0.0251137 -1.8555496 0.0251137 0.5133090 0.0172956 -1.7940768 3 O -1.7940768 -0.5133090 0.0172956 -0.5133090 -1.7940768 -0.0172956 0.0251137 -0.0251137 -1.8555496 4 O -1.8555496 -0.0251137 0.0251137 -0.0172956 -1.7940768 -0.5133090 0.0172956 -0.5133090 -1.7940768 5 O -1.8555496 -0.0251137 -0.0251137 -0.0172956 -1.7940768 0.5133090 -0.0172956 0.5133090 -1.7940768 6 O -1.7940768 0.5133090 -0.0172956 0.5133090 -1.7940768 -0.0172956 -0.0251137 -0.0251137 -1.8555496 7 O -1.7940768 -0.0172956 0.5133090 -0.0251137 -1.8555496 -0.0251137 0.5133090 -0.0172956 -1.7940768 8 O -1.7940768 0.0172956 -0.5133090 0.0251137 -1.8555496 -0.0251137 -0.5133090 -0.0172956 -1.7940768 9 O -1.7940768 -0.0172956 -0.5133090 -0.0251137 -1.8555496 0.0251137 -0.5133090 0.0172956 -1.7940768 10 O -1.8555496 0.0251137 0.0251137 0.0172956 -1.7940768 0.5133090 0.0172956 0.5133090 -1.7940768 11 O -1.8555496 0.0251137 -0.0251137 0.0172956 -1.7940768 -0.5133090 -0.0172956 -0.5133090 -1.7940768 12 O -1.7940768 0.5133090 0.0172956 0.5133090 -1.7940768 0.0172956 0.0251137 0.0251137 -1.8555496 13 Al 2.3286999 0.0000000 -0.0000000 0.0000000 2.4900896 -0.0196535 -0.0000000 0.0196535 2.4900896 14 Al 2.3286999 0.0000000 -0.0000000 0.0000000 2.4900896 0.0196535 -0.0000000 -0.0196535 2.4900896 15 Al 2.4900896 0.0000000 -0.0196535 0.0000000 2.3286999 0.0000000 0.0196535 -0.0000000 2.4900896 16 Al 2.4900896 0.0000000 0.0196535 0.0000000 2.3286999 0.0000000 -0.0196535 -0.0000000 2.4900896 17 Al 2.4900896 0.0196535 -0.0000000 -0.0196535 2.4900896 0.0000000 -0.0000000 -0.0000000 2.3286999 18 Al 2.4900896 -0.0196535 -0.0000000 0.0196535 2.4900896 0.0000000 -0.0000000 -0.0000000 2.3286999 19 S -1.9040221 0.0000000 -0.0000000 0.0000000 -1.9040221 0.0000000 -0.0000000 -0.0000000 -1.9040221 20 Sr 2.2652691 0.0420334 0.0420334 0.0420334 2.2652691 -0.0420334 0.0420334 -0.0420334 2.2652691 21 Sr 2.2652691 -0.0420334 0.0420334 -0.0420334 2.2652691 0.0420334 0.0420334 0.0420334 2.2652691 22 Sr 2.2652691 -0.0420334 -0.0420334 -0.0420334 2.2652691 -0.0420334 -0.0420334 -0.0420334 2.2652691 23 Sr 2.2652691 0.0420334 -0.0420334 0.0420334 2.2652691 0.0420334 -0.0420334 0.0420334 2.2652691 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.56, Number of G-points: 321, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.887 ( 0.000 0.000 0.000) 0.000 0.887 ( 0.000 0.000 0.000) 0.000 0.887 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 -0.000 0.000) 0.000 1.750 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 0.000 0.000) 0.000 3.333 ( -0.000 0.000 -0.000) 0.000 3.543 ( -0.000 -0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.543 ( -0.000 0.000 0.000) 0.000 3.571 ( 0.000 0.000 0.000) 0.000 3.571 ( 0.000 -0.000 0.000) 0.000 5.060 ( -0.000 0.000 0.000) 0.000 5.060 ( 0.000 -0.000 0.000) 0.000 5.060 ( 0.000 0.000 0.000) 0.000 5.410 ( -0.000 -0.000 0.000) 0.000 5.410 ( -0.000 0.000 0.000) 0.000 5.410 ( 0.000 0.000 0.000) 0.000 5.577 ( 0.000 0.000 0.000) 0.000 5.892 ( -0.000 0.000 0.000) 0.000 5.892 ( 0.000 0.000 0.000) 0.000 5.892 ( 0.000 0.000 0.000) 0.000 6.610 ( 0.000 -0.000 0.000) 0.000 7.392 ( 0.000 0.000 0.000) 0.000 7.392 ( 0.000 0.000 0.000) 0.000 7.392 ( 0.000 0.000 0.000) 0.000 8.081 ( 0.000 -0.000 0.000) 0.000 8.081 ( 0.000 -0.000 0.000) 0.000 8.420 ( 0.000 0.000 0.000) 0.000 8.420 ( 0.000 0.000 0.000) 0.000 8.420 ( 0.000 -0.000 0.000) 0.000 11.257 ( 0.000 0.000 0.000) 0.000 11.257 ( -0.000 0.000 0.000) 0.000 11.257 ( 0.000 0.000 0.000) 0.000 11.484 ( -0.000 -0.000 0.000) 0.000 11.484 ( -0.000 0.000 0.000) 0.000 11.484 ( -0.000 -0.000 0.000) 0.000 11.932 ( -0.000 -0.000 0.000) 0.000 11.932 ( 0.000 0.000 0.000) 0.000 11.932 ( -0.000 -0.000 0.000) 0.000 13.066 ( 0.000 0.000 0.000) 0.000 13.066 ( 0.000 0.000 0.000) 0.000 13.087 ( 0.000 0.000 -0.000) 0.000 15.334 ( 0.000 -0.000 0.000) 0.000 15.334 ( -0.000 -0.000 0.000) 0.000 15.334 ( -0.000 -0.000 0.000) 0.000 15.419 ( 0.000 0.000 0.000) 0.000 15.419 ( -0.000 -0.000 0.000) 0.000 18.653 ( 0.000 -0.000 0.000) 0.000 18.653 ( -0.000 0.000 0.000) 0.000 18.653 ( 0.000 0.000 0.000) 0.000 20.046 ( -0.000 -0.000 0.000) 0.000 20.046 ( -0.000 0.000 0.000) 0.000 20.046 ( 0.000 -0.000 0.000) 0.000 24.247 ( 0.000 0.000 0.000) 0.000 25.222 ( 0.000 -0.000 0.000) 0.000 25.222 ( -0.000 0.000 0.000) 0.000 25.222 ( 0.000 -0.000 0.000) 0.000 25.971 ( 0.000 -0.000 0.000) 0.000 25.971 ( 0.000 0.000 0.000) 0.000 25.971 ( 0.000 -0.000 0.000) 0.000 26.465 ( 0.000 0.000 0.000) 0.000 26.465 ( -0.000 0.000 0.000) 0.000 27.181 ( 0.000 -0.000 0.000) 0.000 27.181 ( 0.000 0.000 0.000) 0.000 27.181 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( -0.000 19.526 19.526) 27.613 0.641 ( -0.000 23.225 23.225) 32.844 0.900 ( -0.000 4.721 4.721) 6.676 1.058 ( -0.000 10.072 10.072) 14.244 1.122 ( -0.000 14.950 14.950) 21.143 1.187 ( -0.000 39.175 39.175) 55.402 1.846 ( -0.000 7.507 7.507) 10.617 1.968 ( -0.000 14.770 14.770) 20.888 2.447 ( -0.000 5.707 5.707) 8.071 2.926 ( 0.000 -16.413 -16.413) 23.212 3.470 ( 0.000 -5.577 -5.577) 7.888 3.502 ( 0.000 -3.940 -3.940) 5.573 3.520 ( 0.000 -2.677 -2.677) 3.785 3.563 ( -0.000 0.006 0.006) 0.009 3.924 ( -0.000 14.281 14.281) 20.196 4.746 ( 0.000 -14.734 -14.734) 20.837 4.966 ( 0.000 -6.306 -6.306) 8.918 4.981 ( 0.000 -5.067 -5.067) 7.166 5.429 ( 0.000 -1.092 -1.092) 1.544 5.473 ( -0.000 3.771 3.771) 5.333 5.515 ( -0.000 5.640 5.640) 7.975 5.875 ( 0.000 -1.101 -1.101) 1.558 5.898 ( -0.000 0.498 0.498) 0.705 6.039 ( -0.000 25.393 25.393) 35.912 6.332 ( 0.000 -9.797 -9.797) 13.855 6.752 ( -0.000 4.415 4.415) 6.244 7.308 ( 0.000 -5.576 -5.576) 7.886 7.366 ( 0.000 -2.000 -2.000) 2.828 7.470 ( -0.000 5.649 5.649) 7.988 8.021 ( 0.000 -5.438 -5.438) 7.690 8.099 ( -0.000 1.502 1.502) 2.124 8.464 ( -0.000 2.981 2.981) 4.216 8.484 ( -0.000 5.374 5.374) 7.599 8.521 ( -0.000 7.119 7.119) 10.067 10.977 ( 0.000 -16.943 -16.943) 23.961 11.070 ( 0.000 -10.824 -10.824) 15.308 11.186 ( 0.000 -5.746 -5.746) 8.127 11.431 ( 0.000 -6.018 -6.018) 8.511 11.533 ( 0.000 -0.145 -0.145) 0.205 11.774 ( 0.000 -7.328 -7.328) 10.363 11.962 ( -0.000 2.338 2.338) 3.307 11.994 ( -0.000 4.708 4.708) 6.658 12.653 ( 0.000 -6.796 -6.796) 9.611 13.103 ( -0.000 2.260 2.260) 3.195 13.137 ( -0.000 4.542 4.542) 6.423 13.179 ( -0.000 5.403 5.403) 7.641 14.803 ( 0.000 -18.340 -18.340) 25.936 15.060 ( 0.000 -9.674 -9.674) 13.681 15.441 ( -0.000 7.480 7.480) 10.579 15.782 ( -0.000 15.914 15.914) 22.505 16.032 ( -0.000 24.306 24.306) 34.374 18.585 ( 0.000 -4.827 -4.827) 6.827 18.585 ( 0.000 -4.506 -4.506) 6.372 18.867 ( 0.000 -4.621 -4.621) 6.535 19.960 ( 0.000 -6.160 -6.160) 8.712 20.084 ( -0.000 3.023 3.023) 4.275 20.449 ( -0.000 5.384 5.384) 7.614 24.292 ( -0.000 3.250 3.250) 4.596 25.192 ( 0.000 -2.209 -2.209) 3.124 25.216 ( 0.000 -0.398 -0.398) 0.563 25.968 ( 0.000 -0.207 -0.207) 0.293 25.974 ( -0.000 0.221 0.221) 0.313 25.977 ( -0.000 0.448 0.448) 0.633 26.421 ( 0.000 -2.926 -2.926) 4.138 26.497 ( -0.000 2.282 2.282) 3.227 27.149 ( 0.000 -1.916 -1.916) 2.710 27.167 ( 0.000 -1.090 -1.090) 1.542 27.198 ( -0.000 1.148 1.148) 1.623 27.222 ( -0.000 2.941 2.941) 4.159 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( -0.000 5.516 5.516) 7.801 1.122 ( -0.000 9.044 9.044) 12.790 1.213 ( -0.000 16.758 16.758) 23.699 1.329 ( -0.000 10.908 10.908) 15.426 1.555 ( -0.000 15.527 15.527) 21.959 1.969 ( -0.000 12.748 12.748) 18.029 2.158 ( -0.000 14.636 14.636) 20.698 2.383 ( -0.000 5.780 5.780) 8.174 2.639 ( -0.000 21.488 21.488) 30.388 2.864 ( -0.000 13.657 13.657) 19.314 3.275 ( 0.000 -7.858 -7.858) 11.112 3.342 ( 0.000 -7.112 -7.112) 10.058 3.428 ( 0.000 -4.576 -4.576) 6.472 3.576 ( -0.000 1.147 1.147) 1.623 4.221 ( -0.000 6.863 6.863) 9.705 4.401 ( 0.000 -10.155 -10.155) 14.361 4.752 ( 0.000 -8.861 -8.861) 12.532 4.817 ( 0.000 -6.847 -6.847) 9.683 5.351 ( 0.000 -4.675 -4.675) 6.611 5.575 ( -0.000 3.236 3.236) 4.577 5.696 ( -0.000 7.006 7.006) 9.908 5.847 ( 0.000 -0.591 -0.591) 0.835 5.919 ( -0.000 1.032 1.032) 1.460 6.088 ( 0.000 -7.515 -7.515) 10.628 6.786 ( -0.000 28.304 28.304) 40.029 6.828 ( -0.000 1.286 1.286) 1.819 7.131 ( 0.000 -6.879 -6.879) 9.728 7.290 ( 0.000 -2.844 -2.844) 4.022 7.680 ( -0.000 9.451 9.451) 13.365 7.785 ( 0.000 -11.204 -11.204) 15.845 8.164 ( -0.000 2.994 2.994) 4.234 8.564 ( -0.000 4.229 4.229) 5.981 8.695 ( -0.000 9.234 9.234) 13.059 8.788 ( -0.000 12.564 12.564) 17.768 10.431 ( 0.000 -22.832 -22.832) 32.290 10.718 ( 0.000 -15.333 -15.333) 21.684 10.916 ( 0.000 -13.668 -13.668) 19.330 11.249 ( 0.000 -5.961 -5.961) 8.430 11.426 ( 0.000 -7.204 -7.204) 10.188 11.549 ( 0.000 -8.140 -8.140) 11.512 12.025 ( -0.000 1.794 1.794) 2.537 12.164 ( -0.000 6.889 6.889) 9.743 12.469 ( 0.000 -6.056 -6.056) 8.564 13.170 ( -0.000 2.461 2.461) 3.481 13.269 ( -0.000 4.647 4.647) 6.572 13.324 ( -0.000 4.785 4.785) 6.768 14.403 ( 0.000 -11.249 -11.249) 15.908 14.848 ( 0.000 -6.055 -6.055) 8.563 15.701 ( -0.000 10.887 10.887) 15.396 16.216 ( -0.000 15.645 15.645) 22.125 16.658 ( -0.000 21.550 21.550) 30.476 18.414 ( 0.000 -7.280 -7.280) 10.295 18.441 ( 0.000 -5.723 -5.723) 8.094 18.690 ( 0.000 -7.910 -7.910) 11.186 19.736 ( 0.000 -9.815 -9.815) 13.881 20.199 ( -0.000 4.989 4.989) 7.055 20.616 ( -0.000 6.322 6.322) 8.940 24.415 ( -0.000 5.654 5.654) 7.995 25.105 ( 0.000 -4.167 -4.167) 5.893 25.203 ( 0.000 -0.546 -0.546) 0.772 25.961 ( 0.000 -0.300 -0.300) 0.425 25.981 ( -0.000 0.291 0.291) 0.411 25.993 ( -0.000 0.622 0.622) 0.880 26.330 ( 0.000 -3.445 -3.445) 4.872 26.578 ( -0.000 3.497 3.497) 4.946 27.081 ( 0.000 -2.864 -2.864) 4.050 27.125 ( 0.000 -1.940 -1.940) 2.743 27.237 ( -0.000 1.623 1.623) 2.295 27.314 ( -0.000 3.460 3.460) 4.893 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 0.000 -8.042 -8.042) 11.373 1.237 ( -0.000 2.113 2.113) 2.988 1.439 ( -0.000 4.197 4.197) 5.935 1.704 ( -0.000 11.844 11.844) 16.749 1.929 ( -0.000 11.870 11.870) 16.787 2.143 ( -0.000 7.376 7.376) 10.431 2.520 ( -0.000 9.554 9.554) 13.511 2.611 ( -0.000 8.555 8.555) 12.099 2.937 ( 0.000 -6.569 -6.569) 9.290 3.169 ( 0.000 -4.413 -4.413) 6.241 3.263 ( -0.000 14.881 14.881) 21.045 3.279 ( 0.000 -5.817 -5.817) 8.227 3.484 ( -0.000 21.233 21.233) 30.028 3.640 ( -0.000 4.361 4.361) 6.167 4.218 ( 0.000 -3.431 -3.431) 4.852 4.227 ( 0.000 -6.837 -6.837) 9.669 4.551 ( 0.000 -5.089 -5.089) 7.197 4.627 ( 0.000 -6.683 -6.683) 9.451 5.212 ( 0.000 -4.436 -4.436) 6.274 5.625 ( -0.000 0.571 0.571) 0.808 5.860 ( -0.000 4.529 4.529) 6.404 5.860 ( -0.000 1.399 1.399) 1.979 5.943 ( 0.000 -0.129 -0.129) 0.182 5.949 ( 0.000 -2.118 -2.118) 2.996 6.820 ( 0.000 -1.925 -1.925) 2.722 6.975 ( 0.000 -3.911 -3.911) 5.531 7.138 ( 0.000 -2.219 -2.219) 3.138 7.483 ( 0.000 -9.631 -9.631) 13.620 7.592 ( -0.000 23.906 23.906) 33.808 7.939 ( -0.000 8.597 8.597) 12.157 8.229 ( -0.000 1.018 1.018) 1.439 8.707 ( -0.000 7.461 7.461) 10.552 8.928 ( -0.000 7.129 7.129) 10.082 9.187 ( -0.000 16.631 16.631) 23.519 9.775 ( 0.000 -25.156 -25.156) 35.577 10.250 ( 0.000 -18.820 -18.820) 26.616 10.549 ( 0.000 -11.548 -11.548) 16.332 11.121 ( 0.000 -3.442 -3.442) 4.868 11.208 ( 0.000 -7.382 -7.382) 10.439 11.377 ( 0.000 -4.431 -4.431) 6.267 12.054 ( -0.000 0.518 0.518) 0.733 12.322 ( -0.000 3.994 3.994) 5.648 12.350 ( 0.000 -2.435 -2.435) 3.444 13.225 ( -0.000 1.532 1.532) 2.166 13.370 ( -0.000 2.664 2.664) 3.767 13.422 ( -0.000 2.433 2.433) 3.440 14.188 ( 0.000 -4.920 -4.920) 6.957 14.729 ( 0.000 -2.854 -2.854) 4.035 15.973 ( -0.000 8.215 8.215) 11.618 16.583 ( -0.000 10.590 10.590) 14.977 17.163 ( -0.000 15.071 15.071) 21.313 18.229 ( 0.000 -5.667 -5.667) 8.014 18.289 ( 0.000 -5.459 -5.459) 7.721 18.483 ( 0.000 -6.412 -6.412) 9.067 19.478 ( 0.000 -8.176 -8.176) 11.562 20.322 ( -0.000 3.562 3.562) 5.037 20.762 ( -0.000 4.090 4.090) 5.784 24.584 ( -0.000 6.580 6.580) 9.306 24.972 ( 0.000 -5.526 -5.526) 7.815 25.190 ( 0.000 -0.376 -0.376) 0.531 25.953 ( 0.000 -0.219 -0.219) 0.310 25.988 ( -0.000 0.191 0.191) 0.271 26.008 ( -0.000 0.437 0.437) 0.618 26.251 ( 0.000 -2.154 -2.154) 3.047 26.670 ( -0.000 2.981 2.981) 4.216 27.010 ( 0.000 -2.126 -2.126) 3.006 27.069 ( 0.000 -1.959 -1.959) 2.771 27.277 ( -0.000 1.146 1.146) 1.621 27.392 ( -0.000 2.142 2.142) 3.029 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( -0.000 0.000 0.000) 0.000 1.273 ( -0.000 0.000 0.000) 0.000 1.496 ( -0.000 0.000 0.000) 0.000 1.871 ( -0.000 0.000 0.000) 0.000 2.119 ( -0.000 0.000 0.000) 0.000 2.296 ( -0.000 0.000 0.000) 0.000 2.624 ( -0.000 0.000 0.000) 0.000 2.737 ( -0.000 0.000 0.000) 0.000 2.786 ( -0.000 0.000 0.000) 0.000 3.125 ( -0.000 0.000 0.000) 0.000 3.185 ( 0.000 -0.000 -0.000) 0.000 3.569 ( -0.000 0.000 0.000) 0.000 3.654 ( -0.000 0.000 0.000) 0.000 3.857 ( -0.000 0.000 0.000) 0.000 4.040 ( -0.000 0.000 0.000) 0.000 4.185 ( -0.000 0.000 0.000) 0.000 4.473 ( -0.000 0.000 0.000) 0.000 4.518 ( -0.000 0.000 0.000) 0.000 5.152 ( -0.000 0.000 0.000) 0.000 5.628 ( -0.000 0.000 0.000) 0.000 5.887 ( -0.000 0.000 0.000) 0.000 5.904 ( -0.000 0.000 0.000) 0.000 5.931 ( 0.000 -0.000 -0.000) 0.000 5.952 ( -0.000 0.000 0.000) 0.000 6.774 ( -0.000 0.000 0.000) 0.000 6.927 ( -0.000 0.000 0.000) 0.000 7.096 ( -0.000 0.000 0.000) 0.000 7.342 ( -0.000 0.000 0.000) 0.000 8.021 ( -0.000 0.000 0.000) 0.000 8.048 ( -0.000 0.000 0.000) 0.000 8.203 ( 0.000 -0.000 -0.000) 0.000 8.983 ( 0.000 -0.000 -0.000) 0.000 9.033 ( -0.000 0.000 0.000) 0.000 9.225 ( -0.000 0.000 0.000) 0.000 9.582 ( -0.000 0.000 0.000) 0.000 9.823 ( -0.000 0.000 0.000) 0.000 10.380 ( -0.000 0.000 0.000) 0.000 11.073 ( -0.000 0.000 0.000) 0.000 11.098 ( -0.000 0.000 0.000) 0.000 11.316 ( -0.000 0.000 0.000) 0.000 12.060 ( -0.000 0.000 0.000) 0.000 12.310 ( -0.000 0.000 0.000) 0.000 12.385 ( -0.000 0.000 0.000) 0.000 13.247 ( -0.000 0.000 0.000) 0.000 13.406 ( -0.000 0.000 0.000) 0.000 13.455 ( -0.000 0.000 0.000) 0.000 14.124 ( -0.000 0.000 0.000) 0.000 14.691 ( -0.000 0.000 0.000) 0.000 16.092 ( -0.000 0.000 0.000) 0.000 16.735 ( -0.000 0.000 0.000) 0.000 17.393 ( -0.000 0.000 0.000) 0.000 18.146 ( -0.000 0.000 0.000) 0.000 18.191 ( -0.000 0.000 0.000) 0.000 18.393 ( -0.000 0.000 0.000) 0.000 19.357 ( -0.000 0.000 0.000) 0.000 20.372 ( -0.000 0.000 0.000) 0.000 20.820 ( -0.000 0.000 0.000) 0.000 24.719 ( -0.000 0.000 0.000) 0.000 24.852 ( 0.000 -0.000 -0.000) 0.000 25.185 ( -0.000 0.000 0.000) 0.000 25.950 ( -0.000 0.000 0.000) 0.000 25.991 ( -0.000 0.000 0.000) 0.000 26.014 ( -0.000 0.000 0.000) 0.000 26.221 ( -0.000 0.000 0.000) 0.000 26.716 ( -0.000 0.000 0.000) 0.000 26.979 ( -0.000 0.000 0.000) 0.000 27.038 ( -0.000 0.000 0.000) 0.000 27.293 ( -0.000 0.000 0.000) 0.000 27.422 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 6.082 6.082 13.648) 16.132 1.034 ( 9.017 9.017 22.381) 25.759 1.122 ( 8.994 8.994 14.705) 19.443 1.184 ( -0.050 -0.050 15.885) 15.885 1.516 ( 14.194 14.194 19.473) 27.967 1.868 ( 8.728 8.728 26.847) 29.549 2.102 ( 5.957 5.957 15.614) 17.742 2.213 ( 6.020 6.020 22.160) 23.739 2.564 ( 7.636 7.636 3.142) 11.247 2.776 ( 5.638 5.638 4.739) 9.275 3.350 ( -5.481 -5.481 -8.312) 11.365 3.370 ( -5.068 -5.068 -6.487) 9.668 3.498 ( -0.173 -0.173 -3.368) 3.377 3.530 ( -0.347 -0.347 -1.673) 1.744 4.175 ( 5.291 5.291 12.976) 14.979 4.469 ( -9.070 -9.070 -13.060) 18.306 4.818 ( -6.583 -6.583 -9.200) 13.088 4.855 ( -5.818 -5.818 -6.072) 10.226 5.420 ( 1.840 1.840 -5.998) 6.538 5.559 ( 2.524 2.524 3.540) 5.027 5.594 ( 2.530 2.530 6.708) 7.602 5.872 ( -1.268 -1.268 0.507) 1.864 5.908 ( -0.361 -0.361 3.309) 3.348 6.144 ( -3.662 -3.662 -10.993) 12.152 6.578 ( 19.082 19.082 30.010) 40.359 6.824 ( 2.231 2.231 2.233) 3.866 7.204 ( -4.761 -4.761 -6.527) 9.377 7.269 ( -5.401 -5.401 -2.553) 8.053 7.614 ( 11.121 11.121 0.163) 15.729 7.921 ( -3.574 -3.574 -4.434) 6.724 8.085 ( -7.615 -7.615 5.448) 12.069 8.580 ( 3.639 3.639 7.795) 9.340 8.587 ( 4.594 4.594 7.528) 9.944 8.714 ( 7.494 7.494 12.638) 16.494 10.670 ( -8.887 -8.887 -23.204) 26.390 10.718 ( -6.960 -6.960 -22.857) 24.886 11.064 ( -13.532 -13.532 -2.313) 19.276 11.272 ( -5.722 -5.722 -15.213) 17.231 11.466 ( -7.646 -7.646 2.652) 11.134 11.593 ( -3.795 -3.795 -13.092) 14.150 12.049 ( 3.019 3.019 3.802) 5.717 12.085 ( 3.393 3.393 5.840) 7.558 12.576 ( 10.939 10.939 -17.544) 23.390 13.024 ( 5.402 5.402 -8.982) 11.791 13.281 ( 1.560 1.560 8.661) 8.937 13.316 ( -1.568 -1.568 12.641) 12.834 14.429 ( 2.248 2.248 -29.889) 30.058 14.983 ( -21.798 -21.798 16.045) 34.753 15.584 ( 3.293 3.293 13.771) 14.537 16.145 ( 19.607 19.607 10.166) 29.534 16.468 ( 6.070 6.070 31.092) 32.255 18.464 ( -3.935 -3.935 -7.819) 9.597 18.472 ( -4.121 -4.121 -7.018) 9.122 18.767 ( -2.291 -2.291 -8.416) 9.018 19.887 ( -6.387 -6.387 -4.975) 10.312 20.008 ( -6.075 -6.075 2.238) 8.877 20.635 ( 15.397 15.397 2.509) 21.918 24.376 ( 2.741 2.741 6.151) 7.270 25.157 ( -2.771 -2.771 -1.898) 4.354 25.180 ( -2.255 -2.255 -0.817) 3.292 25.962 ( -0.442 -0.442 -0.181) 0.651 25.983 ( 0.426 0.426 0.315) 0.680 25.986 ( 0.426 0.426 0.511) 0.791 26.396 ( 2.890 2.890 -7.020) 8.123 26.507 ( 2.270 2.270 1.113) 3.398 27.132 ( -0.779 -0.779 -3.082) 3.273 27.148 ( -1.754 -1.754 0.109) 2.483 27.216 ( 0.223 0.223 1.745) 1.773 27.264 ( -0.887 -0.887 6.179) 6.306 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 3.986 -0.638 7.052) 8.125 1.278 ( 9.267 -2.372 0.766) 9.597 1.350 ( -6.923 -3.050 15.606) 17.343 1.546 ( 3.364 16.059 14.504) 21.899 1.933 ( 14.887 8.171 17.977) 24.730 2.023 ( -5.667 2.348 8.327) 10.343 2.414 ( 2.961 9.462 13.734) 16.939 2.583 ( 10.954 5.936 17.059) 21.125 2.918 ( 4.607 15.401 7.953) 17.935 3.112 ( -0.089 -0.219 -1.689) 1.705 3.183 ( -2.601 7.077 1.637) 7.715 3.271 ( 0.969 1.523 12.773) 12.900 3.410 ( 5.072 -4.999 1.342) 7.247 3.557 ( -4.266 4.485 1.126) 6.291 4.216 ( -8.839 -7.590 -6.308) 13.249 4.327 ( 3.728 -2.505 2.455) 5.118 4.575 ( -8.769 -7.068 -9.567) 14.778 4.677 ( -6.347 -8.257 -5.843) 11.942 5.310 ( 4.616 -2.729 -6.988) 8.808 5.614 ( -0.003 1.894 0.184) 1.903 5.731 ( -2.073 4.371 4.327) 6.490 5.871 ( 0.441 0.023 1.676) 1.734 5.974 ( 2.324 0.171 4.425) 5.001 5.995 ( 0.983 -0.988 -4.343) 4.561 6.850 ( 1.631 -0.602 -0.743) 1.891 6.998 ( -3.111 -1.737 -7.890) 8.657 7.137 ( -1.628 -3.958 1.103) 4.420 7.325 ( 6.130 20.416 18.132) 27.985 7.579 ( 2.803 -0.906 -10.050) 10.473 7.952 ( 5.894 -3.388 12.945) 14.622 8.119 ( -10.182 2.874 6.536) 12.436 8.704 ( 6.389 1.322 7.691) 10.085 8.817 ( -0.927 7.798 9.961) 12.684 9.043 ( 7.934 12.686 15.399) 21.471 10.121 ( 3.057 -19.939 -24.736) 31.919 10.344 ( -9.900 -4.629 -24.100) 26.463 10.729 ( -4.895 -19.195 -10.666) 22.498 11.024 ( -13.123 1.377 -15.768) 20.561 11.318 ( -1.089 -9.594 -8.547) 12.895 11.411 ( -10.239 -10.338 3.347) 14.930 12.100 ( 6.716 1.270 0.109) 6.835 12.233 ( 0.453 8.106 2.512) 8.499 12.471 ( 15.033 3.077 -10.529) 18.609 13.023 ( -0.864 15.854 -13.756) 21.008 13.408 ( 2.578 1.916 6.109) 6.902 13.438 ( -0.402 -4.172 11.071) 11.838 14.134 ( 1.646 7.425 -23.339) 24.547 14.905 ( -12.376 -25.602 20.619) 35.125 15.870 ( 0.749 6.902 15.827) 17.282 16.503 ( 11.199 11.781 10.155) 19.166 16.957 ( -1.991 9.746 23.066) 25.120 18.297 ( -1.376 -4.579 -7.189) 8.634 18.323 ( -3.412 -3.718 -6.095) 7.913 18.588 ( 2.146 -4.161 -10.479) 11.477 19.644 ( 1.650 -13.889 -6.220) 15.307 20.040 ( -20.976 4.081 0.708) 21.381 20.865 ( 21.860 13.775 1.207) 25.866 24.522 ( 1.903 4.320 7.997) 9.286 25.054 ( -0.632 -6.696 -3.060) 7.389 25.154 ( -5.348 -0.559 -0.847) 5.444 25.953 ( -0.573 -0.446 -0.168) 0.746 25.991 ( 0.718 0.288 0.225) 0.805 26.001 ( 0.199 0.695 0.387) 0.820 26.318 ( 6.796 0.853 -6.639) 9.539 26.592 ( -0.214 6.271 1.340) 6.416 27.067 ( -1.407 -0.908 -4.639) 4.932 27.096 ( 1.441 -6.151 1.437) 6.479 27.256 ( -1.608 1.475 1.592) 2.701 27.346 ( -3.091 -0.116 5.877) 6.641 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 17.547 -8.496 -4.268) 19.957 1.265 ( -3.405 -1.605 3.986) 5.482 1.471 ( -5.468 -4.654 9.350) 11.789 1.859 ( 1.734 6.516 6.663) 9.479 2.206 ( 2.466 3.825 11.296) 12.178 2.248 ( 6.976 -0.279 12.732) 14.520 2.618 ( 0.307 1.811 2.763) 3.318 2.792 ( 12.469 3.040 4.306) 13.537 2.857 ( 0.473 -7.407 -4.070) 8.465 3.103 ( 0.864 6.316 -1.998) 6.681 3.200 ( 3.816 -1.278 -8.018) 8.971 3.475 ( -1.960 7.954 13.493) 15.785 3.648 ( -1.990 4.527 6.421) 8.104 3.775 ( -2.272 7.313 15.127) 16.955 4.062 ( -5.406 -7.135 -10.417) 13.735 4.160 ( -8.471 -10.288 0.961) 13.361 4.459 ( -5.987 0.244 -3.542) 6.961 4.502 ( -4.916 -5.747 -3.960) 8.537 5.228 ( 6.931 -2.164 0.283) 7.267 5.620 ( -1.601 0.893 -1.349) 2.275 5.808 ( -4.597 1.242 1.746) 5.072 5.910 ( 2.610 1.437 1.128) 3.186 5.934 ( 4.110 0.493 -2.695) 4.940 6.055 ( 5.292 -0.326 4.051) 6.673 6.777 ( -0.750 -2.034 -4.387) 4.894 6.903 ( -2.408 1.813 -4.637) 5.530 7.077 ( -6.233 -4.744 2.159) 8.125 7.317 ( -2.180 0.600 -10.795) 11.029 7.964 ( 10.783 15.483 17.907) 26.013 8.024 ( -12.740 -5.095 7.649) 15.709 8.248 ( 7.074 -1.966 2.511) 7.760 8.870 ( -0.009 8.337 8.425) 11.853 9.021 ( 1.280 2.605 9.914) 10.330 9.441 ( 5.980 12.249 8.007) 15.809 9.534 ( 11.041 -15.565 -13.628) 23.450 9.936 ( -3.356 -10.592 -20.380) 23.212 10.400 ( -4.037 -7.811 -6.833) 11.136 10.885 ( -14.879 8.705 -14.234) 22.355 11.112 ( -1.021 -3.210 -6.154) 7.016 11.347 ( -9.674 -13.392 10.866) 19.774 12.103 ( 7.681 2.771 -3.069) 8.723 12.338 ( 0.018 6.578 -2.276) 6.961 12.403 ( 13.136 0.860 -3.396) 13.595 13.050 ( -2.532 17.873 -16.559) 24.496 13.487 ( 4.555 0.281 3.096) 5.515 13.499 ( -0.839 -7.374 9.345) 11.934 13.995 ( 0.423 12.981 -18.030) 22.221 14.860 ( -8.468 -25.200 23.487) 35.474 16.120 ( 4.426 1.063 10.258) 11.223 16.705 ( -0.498 2.609 4.711) 5.408 17.294 ( -8.391 3.190 11.458) 14.556 18.182 ( 3.163 -1.075 -3.391) 4.761 18.227 ( 1.733 -1.138 -2.820) 3.501 18.418 ( 3.011 -0.707 -7.489) 8.102 19.425 ( 1.845 -8.323 -1.507) 8.658 20.093 ( -25.054 3.972 -1.645) 25.420 21.011 ( 25.619 9.119 -3.285) 27.392 24.691 ( 1.099 3.730 7.808) 8.723 24.910 ( -0.171 -7.068 -3.448) 7.867 25.140 ( -6.047 -0.095 -0.445) 6.064 25.947 ( -0.630 -0.250 -0.008) 0.677 25.996 ( 0.770 0.172 0.022) 0.790 26.012 ( 0.156 0.440 0.013) 0.467 26.261 ( 7.267 2.361 -4.644) 8.942 26.681 ( 0.730 4.442 -0.019) 4.502 27.000 ( -3.022 1.286 -4.717) 5.747 27.044 ( 1.820 -6.118 3.852) 7.456 27.287 ( -1.730 0.463 0.814) 1.968 27.402 ( -3.480 -1.649 3.900) 5.481 ======================= Grid point 19 (9/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -0.558 -0.558 6.290) 6.340 1.241 ( 0.521 0.521 -9.121) 9.150 1.519 ( -2.952 -2.952 13.447) 14.080 1.742 ( 3.644 3.644 8.082) 9.585 2.172 ( -0.525 -0.525 17.337) 17.353 2.359 ( 8.250 8.250 17.252) 20.826 2.589 ( 5.205 5.205 3.279) 8.059 2.920 ( -0.374 -0.374 -5.463) 5.489 2.986 ( 6.607 6.607 -7.006) 11.679 2.990 ( 4.295 4.295 11.747) 13.225 3.210 ( 3.376 3.376 3.379) 5.849 3.463 ( 1.284 1.284 10.557) 10.712 3.490 ( -0.699 -0.699 2.203) 2.415 3.719 ( 3.080 3.080 17.559) 18.091 4.041 ( -8.889 -8.889 -2.096) 12.744 4.259 ( -12.322 -12.322 -9.478) 19.836 4.354 ( -3.661 -3.661 -2.705) 5.842 4.516 ( -6.066 -6.066 -4.372) 9.628 5.312 ( 3.528 3.528 0.662) 5.033 5.580 ( -1.263 -1.263 -2.540) 3.105 5.776 ( -3.085 -3.085 5.968) 7.392 5.921 ( 4.426 4.426 0.655) 6.293 5.971 ( 3.958 3.958 -2.704) 6.217 6.085 ( 2.246 2.246 3.674) 4.856 6.820 ( -2.717 -2.717 -9.345) 10.104 6.832 ( -0.752 -0.752 -3.817) 3.962 7.071 ( -5.318 -5.318 2.051) 7.795 7.292 ( -0.762 -0.762 -13.514) 13.556 7.930 ( 15.295 15.295 22.262) 31.039 7.952 ( -14.669 -14.669 8.513) 22.424 8.337 ( 11.452 11.452 9.251) 18.651 8.803 ( -3.097 -3.097 1.033) 4.500 9.011 ( 4.950 4.950 16.311) 17.750 9.373 ( 11.372 11.372 12.537) 20.392 9.878 ( -1.702 -1.702 -16.798) 16.969 9.890 ( -4.603 -4.603 -22.496) 23.419 10.484 ( -11.834 -11.834 -9.654) 19.321 10.623 ( -4.409 -4.409 -19.098) 20.091 11.135 ( -3.470 -3.470 -9.914) 11.062 11.379 ( -15.060 -15.060 14.227) 25.613 12.164 ( 8.021 8.021 -6.155) 12.905 12.256 ( 5.322 5.322 -3.889) 8.472 12.538 ( 10.112 10.112 -6.039) 15.524 12.855 ( 6.748 6.748 -15.523) 18.222 13.523 ( 2.723 2.723 5.075) 6.370 13.549 ( -1.626 -1.626 7.456) 7.802 13.895 ( 5.314 5.314 -18.704) 20.157 14.990 ( -20.952 -20.952 24.811) 38.647 16.150 ( 4.217 4.217 18.537) 19.473 16.683 ( 2.282 2.282 1.145) 3.425 17.191 ( -4.401 -4.401 16.999) 18.102 18.223 ( 1.767 1.767 -3.228) 4.082 18.238 ( 0.796 0.796 -2.981) 3.186 18.456 ( 0.873 0.873 -11.509) 11.575 19.573 ( -5.401 -5.401 -2.298) 7.976 19.803 ( -8.951 -8.951 -2.039) 12.822 21.132 ( 19.537 19.537 -4.729) 28.031 24.671 ( 2.598 2.598 9.240) 9.944 24.988 ( -4.642 -4.642 -2.663) 7.084 25.067 ( -3.788 -3.788 -1.007) 5.450 25.944 ( -0.540 -0.540 -0.013) 0.764 26.002 ( 0.558 0.558 0.022) 0.789 26.008 ( 0.451 0.451 0.020) 0.638 26.306 ( 6.603 6.603 -8.266) 12.470 26.650 ( 3.667 3.667 3.408) 6.205 26.962 ( -1.706 -1.706 -6.949) 7.356 27.130 ( -2.304 -2.304 3.631) 4.879 27.242 ( -2.095 -2.095 1.149) 3.177 27.392 ( -2.727 -2.727 5.876) 7.029 ======================= Grid point 20 (10/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 11.135 0.284 -0.284) 11.142 1.241 ( -4.619 -0.726 0.726) 4.732 1.591 ( 2.705 -10.897 10.897) 15.646 1.831 ( -9.073 2.774 -2.774) 9.884 2.313 ( -2.299 -8.609 8.609) 12.390 2.556 ( 10.618 -4.287 4.287) 12.227 2.628 ( -0.559 -0.261 0.261) 0.670 2.831 ( -1.221 -0.176 0.176) 1.246 2.969 ( 13.945 6.920 -6.920) 17.036 3.160 ( 8.396 2.318 -2.318) 9.013 3.226 ( 6.052 -0.649 0.649) 6.121 3.533 ( -1.479 -5.278 5.278) 7.609 3.738 ( -0.966 -1.015 1.015) 1.730 3.776 ( -13.156 -0.112 0.112) 13.157 3.862 ( -6.378 -1.892 1.892) 6.916 4.113 ( -6.567 -10.221 10.221) 15.876 4.280 ( -15.307 -1.565 1.565) 15.466 4.444 ( -0.517 0.849 -0.849) 1.307 5.373 ( 7.738 -3.601 3.601) 9.264 5.540 ( -5.242 2.311 -2.311) 6.178 5.798 ( -5.076 -5.238 5.238) 8.980 5.964 ( 5.465 2.461 -2.461) 6.480 5.998 ( 9.866 2.410 -2.410) 10.438 6.114 ( 1.070 2.994 -2.994) 4.368 6.720 ( 0.816 1.428 -1.428) 2.178 6.792 ( -4.488 3.543 -3.543) 6.726 7.065 ( -2.390 -4.481 4.481) 6.772 7.167 ( -4.885 3.482 -3.482) 6.937 7.909 ( -17.676 -11.350 11.350) 23.877 8.288 ( 18.900 6.339 -6.339) 20.918 8.427 ( 8.763 -9.378 9.378) 15.896 8.762 ( -13.420 4.338 -4.338) 14.756 9.277 ( 4.946 -10.652 10.652) 15.855 9.512 ( 16.166 6.346 -6.346) 18.490 9.664 ( -2.364 8.150 -8.150) 11.766 9.736 ( 8.599 -0.420 0.420) 8.620 10.286 ( -3.718 -0.557 0.557) 3.800 10.468 ( -16.192 10.738 -10.738) 22.198 11.032 ( -1.197 2.442 -2.442) 3.655 11.373 ( -15.277 -16.754 16.754) 28.192 12.168 ( 12.278 6.850 -6.850) 15.640 12.270 ( 2.468 9.150 -9.150) 13.174 12.565 ( 15.595 2.855 -2.855) 16.110 12.798 ( -1.284 15.013 -15.013) 21.271 13.576 ( -6.823 -9.767 9.767) 15.406 13.606 ( 12.352 3.220 -3.220) 13.165 13.790 ( 0.999 13.008 -13.008) 18.423 15.014 ( -18.209 -24.471 24.471) 39.105 16.360 ( 9.685 -8.738 8.738) 15.700 16.654 ( -9.384 1.227 -1.227) 9.543 17.278 ( -11.782 -9.256 9.256) 17.612 18.224 ( 6.794 1.797 -1.797) 7.254 18.256 ( 5.310 2.465 -2.465) 6.353 18.350 ( 1.228 6.283 -6.283) 8.970 19.493 ( 3.430 -6.418 6.418) 9.703 19.745 ( -19.625 2.391 -2.391) 19.914 21.236 ( 21.749 12.573 -12.573) 28.093 24.802 ( 1.839 -3.857 3.857) 5.756 24.884 ( -1.742 -2.206 2.206) 3.573 25.039 ( -7.015 -0.036 0.036) 7.015 25.940 ( -0.570 -0.262 0.262) 0.680 26.006 ( 0.786 0.203 -0.203) 0.837 26.012 ( 0.227 0.398 -0.398) 0.607 26.292 ( 8.377 7.096 -7.096) 13.072 26.727 ( 5.271 -0.562 0.562) 5.331 26.877 ( -4.720 4.301 -4.301) 7.699 27.135 ( 1.411 -5.407 5.407) 7.776 27.238 ( -5.789 -0.293 0.293) 5.804 27.415 ( -3.281 -4.175 4.175) 6.755 ======================= Grid point 82 (11/29) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 5.303 5.303 5.303) 9.185 1.082 ( 5.303 5.303 5.303) 9.185 1.465 ( 13.093 13.093 13.093) 22.678 1.465 ( 13.093 13.093 13.093) 22.678 1.846 ( -7.715 -7.715 -7.715) 13.363 1.921 ( 14.971 14.971 14.971) 25.930 2.437 ( 13.350 13.350 13.350) 23.124 2.437 ( 13.350 13.350 13.350) 23.124 2.853 ( 13.629 13.629 13.629) 23.606 3.130 ( 17.748 17.748 17.748) 30.740 3.187 ( -7.014 -7.014 -7.014) 12.149 3.187 ( -7.014 -7.014 -7.014) 12.149 3.485 ( -1.458 -1.458 -1.458) 2.525 3.485 ( -1.458 -1.458 -1.458) 2.525 4.179 ( -10.990 -10.990 -10.990) 19.035 4.344 ( 5.802 5.802 5.802) 10.050 4.622 ( -9.418 -9.418 -9.418) 16.313 4.622 ( -9.418 -9.418 -9.418) 16.313 5.440 ( -2.295 -2.295 -2.295) 3.974 5.616 ( 0.934 0.934 0.934) 1.617 5.616 ( 0.934 0.934 0.934) 1.617 5.918 ( 2.983 2.983 2.983) 5.166 5.918 ( 2.983 2.983 2.983) 5.166 6.045 ( -2.599 -2.599 -2.599) 4.502 6.873 ( 1.048 1.048 1.048) 1.816 7.085 ( -5.763 -5.763 -5.763) 9.981 7.085 ( -5.763 -5.763 -5.763) 9.981 7.195 ( 24.625 24.625 24.625) 42.651 7.802 ( -7.833 -7.833 -7.833) 13.568 7.802 ( -7.833 -7.833 -7.833) 13.568 7.989 ( 14.414 14.414 14.414) 24.965 8.716 ( 5.262 5.262 5.262) 9.115 8.716 ( 5.262 5.262 5.262) 9.115 8.995 ( 12.670 12.670 12.670) 21.945 10.393 ( -13.578 -13.578 -13.578) 23.518 10.393 ( -13.578 -13.578 -13.578) 23.518 10.741 ( -10.628 -10.628 -10.628) 18.408 11.151 ( -8.769 -8.769 -8.769) 15.188 11.151 ( -8.769 -8.769 -8.769) 15.188 11.410 ( -8.464 -8.464 -8.464) 14.660 12.180 ( 4.347 4.347 4.347) 7.530 12.180 ( 4.347 4.347 4.347) 7.530 12.736 ( 0.725 0.725 0.725) 1.256 13.175 ( 0.979 0.979 0.979) 1.696 13.175 ( 0.979 0.979 0.979) 1.696 13.456 ( 6.152 6.152 6.152) 10.656 14.489 ( -6.297 -6.297 -6.297) 10.907 14.489 ( -6.297 -6.297 -6.297) 10.907 15.750 ( 9.111 9.111 9.111) 15.781 16.646 ( 11.299 11.299 11.299) 19.571 16.646 ( 11.299 11.299 11.299) 19.571 18.338 ( -4.615 -4.615 -4.615) 7.993 18.338 ( -4.615 -4.615 -4.615) 7.993 18.690 ( -3.993 -3.993 -3.993) 6.915 19.785 ( -5.721 -5.721 -5.721) 9.910 19.785 ( -5.721 -5.721 -5.721) 9.910 21.020 ( 12.836 12.836 12.836) 22.233 24.480 ( 4.810 4.810 4.810) 8.331 25.093 ( -2.991 -2.991 -2.991) 5.181 25.093 ( -2.991 -2.991 -2.991) 5.181 25.950 ( -0.429 -0.429 -0.429) 0.743 25.997 ( 0.488 0.488 0.488) 0.845 25.997 ( 0.488 0.488 0.488) 0.845 26.501 ( 1.263 1.263 1.263) 2.188 26.501 ( 1.263 1.263 1.263) 2.188 27.085 ( -2.678 -2.678 -2.678) 4.638 27.138 ( -0.690 -0.690 -0.690) 1.196 27.237 ( 0.690 0.690 0.690) 1.195 27.237 ( 0.690 0.690 0.690) 1.195 ======================= Grid point 83 (12/29) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 5.362 3.274 3.274) 7.084 1.279 ( -4.536 5.444 5.444) 8.936 1.425 ( 21.457 -9.608 -9.608) 25.397 1.816 ( 5.801 10.392 10.392) 15.800 1.938 ( -12.121 10.299 10.299) 18.949 2.285 ( 14.711 11.584 11.584) 22.018 2.659 ( 12.594 3.605 3.605) 13.587 2.848 ( 8.815 10.000 10.000) 16.664 2.966 ( 3.565 -5.516 -5.516) 8.577 3.094 ( -3.714 1.036 1.036) 3.992 3.234 ( 0.034 14.103 14.103) 19.944 3.369 ( 5.485 -5.559 -5.559) 9.586 3.516 ( -3.651 4.951 4.951) 7.896 3.607 ( 5.648 12.554 12.554) 18.631 3.948 ( -15.472 -5.088 -5.088) 17.064 4.240 ( -2.784 -14.890 -14.890) 21.241 4.400 ( -15.459 -8.154 -8.154) 19.286 4.466 ( -1.907 0.696 0.696) 2.146 5.347 ( 6.164 -2.547 -2.547) 7.140 5.618 ( -1.743 -0.537 -0.537) 1.902 5.651 ( -8.262 1.239 1.239) 8.446 5.986 ( 8.012 2.792 2.792) 8.931 6.019 ( 4.663 0.568 0.568) 4.732 6.058 ( 3.355 4.717 4.717) 7.467 6.847 ( 2.069 -4.350 -4.350) 6.490 6.929 ( -2.637 -1.894 -1.894) 3.759 6.977 ( -7.995 -3.531 -3.531) 9.426 7.444 ( -1.835 -12.050 -12.050) 17.139 7.726 ( -18.768 -0.642 -0.642) 18.790 7.849 ( 13.593 20.753 20.753) 32.344 8.384 ( 20.480 10.886 10.886) 25.621 8.806 ( 2.166 4.228 4.228) 6.359 8.886 ( -2.916 5.515 5.515) 8.327 9.366 ( 11.232 14.251 14.251) 23.072 9.936 ( 7.436 -16.752 -16.752) 24.830 10.084 ( -9.245 -11.925 -11.925) 19.232 10.443 ( -7.070 -10.627 -10.627) 16.609 10.857 ( -11.821 -7.403 -7.403) 15.791 11.047 ( -17.772 -3.038 -3.038) 18.284 11.184 ( -4.709 -7.411 -7.411) 11.490 12.233 ( 8.587 1.097 1.097) 8.726 12.321 ( 0.294 4.096 4.096) 5.800 12.674 ( 15.378 -3.470 -3.470) 16.142 13.145 ( -2.905 0.220 0.220) 2.921 13.282 ( -6.590 2.730 2.730) 7.637 13.598 ( 10.502 4.053 4.053) 11.965 14.206 ( 3.023 -6.842 -6.842) 10.138 14.519 ( -14.737 0.566 0.566) 14.759 16.041 ( 6.763 11.193 11.193) 17.213 16.727 ( 8.380 -0.373 -0.373) 8.396 17.005 ( -10.628 9.231 9.231) 16.834 18.255 ( 2.109 -1.211 -1.211) 2.716 18.266 ( 0.880 -0.342 -0.342) 1.004 18.553 ( 1.322 -5.621 -5.621) 8.059 19.522 ( 2.442 -8.556 -8.556) 12.344 19.775 ( -20.733 0.291 0.291) 20.737 21.305 ( 19.942 7.772 7.772) 22.771 24.625 ( 3.103 5.745 5.745) 8.698 24.966 ( -0.405 -5.214 -5.214) 7.385 25.054 ( -7.334 -1.018 -1.018) 7.474 25.940 ( -0.582 -0.278 -0.278) 0.702 26.006 ( 0.803 0.225 0.225) 0.864 26.012 ( 0.237 0.418 0.418) 0.637 26.438 ( 10.538 -2.001 -2.001) 10.912 26.631 ( -3.022 4.614 4.614) 7.191 26.998 ( -4.357 -3.441 -3.441) 6.532 27.085 ( 4.469 -2.224 -2.224) 5.465 27.268 ( -1.207 0.941 0.941) 1.797 27.281 ( -5.694 1.880 1.880) 6.284 ======================= Grid point 84 (13/29) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 0.157 -0.000 -0.000) 0.157 1.252 ( 27.568 -0.000 -0.000) 27.568 1.355 ( -5.115 -0.000 -0.000) 5.115 1.965 ( 4.143 -0.000 -0.000) 4.143 2.103 ( -12.132 -0.000 -0.000) 12.132 2.494 ( 19.149 -0.000 -0.000) 19.149 2.635 ( 1.935 -0.000 -0.000) 1.935 2.822 ( 1.980 -0.000 -0.000) 1.980 3.029 ( 17.642 -0.000 -0.000) 17.642 3.189 ( 6.329 -0.000 -0.000) 6.329 3.238 ( 3.966 0.000 0.000) 3.966 3.477 ( -5.794 -0.000 -0.000) 5.794 3.737 ( 4.949 -0.000 -0.000) 4.949 3.771 ( -14.655 -0.000 -0.000) 14.655 3.864 ( -1.054 0.000 0.000) 1.054 3.898 ( -17.477 -0.000 -0.000) 17.477 4.260 ( -17.890 -0.000 -0.000) 17.890 4.462 ( -0.956 -0.000 -0.000) 0.956 5.323 ( 8.473 -0.000 -0.000) 8.473 5.608 ( -2.295 -0.000 -0.000) 2.295 5.670 ( -10.011 -0.000 -0.000) 10.011 6.030 ( 8.609 -0.000 -0.000) 8.609 6.036 ( 8.838 -0.000 -0.000) 8.838 6.130 ( 4.786 -0.000 -0.000) 4.786 6.759 ( 0.663 -0.000 -0.000) 0.663 6.920 ( 0.668 -0.000 -0.000) 0.668 6.923 ( -7.693 -0.000 -0.000) 7.693 7.258 ( -6.101 -0.000 -0.000) 6.101 7.707 ( -23.403 -0.000 -0.000) 23.403 8.291 ( 11.641 -0.000 -0.000) 11.641 8.367 ( 18.551 0.000 0.000) 18.551 8.969 ( -5.886 -0.000 -0.000) 5.886 8.987 ( 0.500 -0.000 -0.000) 0.500 9.618 ( 20.469 -0.000 -0.000) 20.469 9.711 ( 7.821 -0.000 -0.000) 7.821 9.775 ( -0.977 -0.000 -0.000) 0.977 10.280 ( -5.400 -0.000 -0.000) 5.400 10.758 ( -17.480 -0.000 -0.000) 17.480 11.008 ( -18.785 -0.000 -0.000) 18.785 11.068 ( -2.309 -0.000 -0.000) 2.309 12.247 ( 9.061 -0.000 -0.000) 9.061 12.380 ( -0.055 -0.000 -0.000) 0.055 12.619 ( 17.367 -0.000 -0.000) 17.367 13.152 ( -5.629 -0.000 -0.000) 5.629 13.319 ( -6.467 -0.000 -0.000) 6.467 13.657 ( 13.741 -0.000 -0.000) 13.741 14.113 ( -0.549 -0.000 -0.000) 0.549 14.526 ( -11.891 -0.000 -0.000) 11.891 16.235 ( 10.622 -0.000 -0.000) 10.622 16.685 ( -2.880 -0.000 -0.000) 2.880 17.129 ( -16.665 -0.000 -0.000) 16.665 18.250 ( 6.512 -0.000 -0.000) 6.512 18.289 ( 6.329 -0.000 -0.000) 6.329 18.448 ( 1.851 -0.000 -0.000) 1.851 19.393 ( 2.070 -0.000 -0.000) 2.070 19.781 ( -22.962 -0.000 -0.000) 22.962 21.414 ( 22.513 -0.000 -0.000) 22.513 24.748 ( 2.237 -0.000 -0.000) 2.237 24.851 ( -0.068 0.000 0.000) 0.068 25.040 ( -8.046 -0.000 -0.000) 8.046 25.936 ( -0.633 -0.000 -0.000) 0.633 26.009 ( 0.834 -0.000 -0.000) 0.834 26.018 ( 0.222 -0.000 -0.000) 0.222 26.409 ( 10.971 -0.000 -0.000) 10.971 26.709 ( -0.370 -0.000 -0.000) 0.370 26.936 ( -6.816 -0.000 -0.000) 6.816 27.051 ( 4.849 -0.000 -0.000) 4.849 27.281 ( -1.477 -0.000 -0.000) 1.477 27.308 ( -6.614 -0.000 -0.000) 6.614 ======================= Grid point 89 (14/29) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 28.899 -0.000 -0.000) 28.899 0.773 ( 28.899 -0.000 -0.000) 28.899 1.053 ( 13.477 -0.000 -0.000) 13.477 1.258 ( 23.683 -0.000 -0.000) 23.683 1.258 ( 23.683 -0.000 -0.000) 23.683 1.717 ( 56.588 -0.000 -0.000) 56.588 2.130 ( 22.170 -0.000 -0.000) 22.170 2.130 ( 22.170 -0.000 -0.000) 22.170 2.312 ( -6.067 0.000 0.000) 6.067 2.785 ( -14.691 0.000 0.000) 14.691 3.446 ( -6.159 0.000 0.000) 6.159 3.446 ( -6.159 0.000 0.000) 6.159 3.485 ( -4.694 0.000 0.000) 4.694 3.516 ( -4.159 0.000 0.000) 4.159 4.104 ( 19.506 -0.000 -0.000) 19.506 4.601 ( -17.038 0.000 0.000) 17.038 4.928 ( -7.582 0.000 0.000) 7.582 4.928 ( -7.582 0.000 0.000) 7.582 5.414 ( -4.156 0.000 0.000) 4.156 5.518 ( 4.823 -0.000 -0.000) 4.823 5.518 ( 4.823 -0.000 -0.000) 4.823 5.916 ( 2.668 -0.000 -0.000) 2.668 5.916 ( 2.668 -0.000 -0.000) 2.668 6.191 ( -15.651 0.000 0.000) 15.651 6.289 ( 34.143 -0.000 -0.000) 34.143 6.787 ( 4.413 -0.000 -0.000) 4.413 7.345 ( -3.232 0.000 0.000) 3.232 7.345 ( -3.232 0.000 0.000) 3.232 7.383 ( -3.071 0.000 0.000) 3.071 7.980 ( -3.661 0.000 0.000) 3.661 8.198 ( 7.724 -0.000 -0.000) 7.724 8.515 ( 7.095 -0.000 -0.000) 7.095 8.515 ( 7.095 -0.000 -0.000) 7.095 8.622 ( 13.806 -0.000 -0.000) 13.806 10.803 ( -25.458 0.000 0.000) 25.458 10.803 ( -25.458 0.000 0.000) 25.458 11.330 ( 4.212 -0.000 -0.000) 4.212 11.511 ( -3.661 0.000 0.000) 3.661 11.511 ( -3.661 0.000 0.000) 3.661 11.515 ( -23.437 0.000 0.000) 23.437 12.043 ( 6.649 -0.000 -0.000) 6.649 12.043 ( 6.649 -0.000 -0.000) 6.649 12.316 ( -22.761 0.000 0.000) 22.761 12.937 ( -10.195 0.000 0.000) 10.195 13.218 ( 5.864 -0.000 -0.000) 5.864 13.385 ( 14.081 -0.000 -0.000) 14.081 14.394 ( -32.223 0.000 0.000) 32.223 15.546 ( 14.925 -0.000 -0.000) 14.925 15.546 ( 14.925 -0.000 -0.000) 14.925 15.645 ( 15.742 -0.000 -0.000) 15.742 16.377 ( 34.651 -0.000 -0.000) 34.651 18.521 ( -8.589 0.000 0.000) 8.589 18.521 ( -8.589 0.000 0.000) 8.589 18.817 ( -8.222 0.000 0.000) 8.222 20.093 ( 2.073 -0.000 -0.000) 2.073 20.093 ( 2.073 -0.000 -0.000) 2.073 20.286 ( -5.834 0.000 0.000) 5.834 24.338 ( 6.650 -0.000 -0.000) 6.650 25.211 ( -0.742 0.000 0.000) 0.742 25.211 ( -0.742 0.000 0.000) 0.742 25.971 ( 0.022 -0.000 -0.000) 0.022 25.977 ( 0.336 -0.000 -0.000) 0.336 25.977 ( 0.336 -0.000 -0.000) 0.336 26.355 ( -7.558 0.000 0.000) 7.558 26.441 ( -0.985 0.000 0.000) 0.985 27.139 ( -3.460 0.000 0.000) 3.460 27.217 ( 2.667 -0.000 -0.000) 2.667 27.217 ( 2.667 -0.000 -0.000) 2.667 27.254 ( 5.147 -0.000 -0.000) 5.147 ======================= Grid point 92 (15/29) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 3.313 3.313 0.211) 4.691 1.288 ( 0.715 0.715 -1.770) 2.038 1.589 ( 8.425 8.425 1.853) 12.058 1.823 ( 2.448 2.448 -7.304) 8.083 2.084 ( -5.875 -5.875 15.825) 17.874 2.590 ( 8.515 8.515 8.470) 14.723 2.724 ( 3.886 3.886 -7.720) 9.477 2.847 ( -1.766 -1.766 -2.461) 3.506 3.187 ( 9.024 9.024 2.696) 13.043 3.225 ( 9.009 9.009 9.231) 15.733 3.317 ( 4.627 4.627 -2.936) 7.172 3.468 ( -0.285 -0.285 2.368) 2.402 3.484 ( -0.238 -0.238 9.577) 9.583 3.737 ( -12.168 -12.168 -0.495) 17.216 3.797 ( 2.647 2.647 3.972) 5.458 3.955 ( -10.179 -10.179 -7.512) 16.237 4.079 ( -14.415 -14.415 -4.508) 20.878 4.453 ( -0.495 -0.495 -1.030) 1.245 5.413 ( 3.599 3.599 1.763) 5.387 5.533 ( -1.754 -1.754 -4.390) 5.042 5.629 ( -5.545 -5.545 5.583) 9.626 6.093 ( 6.192 6.192 -1.599) 8.902 6.115 ( 5.533 5.533 1.430) 7.954 6.158 ( 2.508 2.508 1.805) 3.980 6.792 ( 0.507 0.507 -5.119) 5.169 6.821 ( -0.070 -0.070 -5.160) 5.161 6.968 ( -0.827 -0.827 7.110) 7.206 7.199 ( -4.688 -4.688 -14.035) 15.522 7.518 ( -16.606 -16.606 9.289) 25.255 8.326 ( 14.241 14.241 18.201) 27.146 8.686 ( 10.576 10.576 -7.827) 16.881 8.716 ( -2.724 -2.724 -10.159) 10.865 9.047 ( -2.672 -2.672 20.369) 20.717 9.675 ( 9.763 9.763 8.249) 16.083 9.831 ( 0.807 0.807 -12.906) 12.957 9.873 ( 0.552 0.552 -5.884) 5.936 10.276 ( -2.162 -2.162 -2.261) 3.802 10.506 ( -3.820 -3.820 -19.235) 19.980 10.911 ( -18.470 -18.470 14.923) 30.083 11.052 ( -2.470 -2.470 -3.643) 5.047 12.327 ( 4.174 4.174 -0.756) 5.952 12.358 ( 2.190 2.190 -0.675) 3.170 12.803 ( 9.318 9.318 -1.880) 13.312 13.002 ( 3.798 3.798 -14.343) 15.316 13.313 ( -9.460 -9.460 11.900) 17.906 13.791 ( 10.776 10.776 2.225) 15.401 14.038 ( 4.556 4.556 -18.628) 19.710 14.487 ( -16.166 -16.166 17.873) 29.020 16.331 ( 9.284 9.284 13.114) 18.557 16.672 ( -1.973 -1.973 -12.786) 13.087 16.972 ( -11.220 -11.220 10.015) 18.764 18.312 ( 4.030 4.030 0.453) 5.718 18.329 ( 5.057 5.057 2.526) 7.585 18.465 ( -0.567 -0.567 -7.465) 7.508 19.464 ( -2.679 -2.679 -0.542) 3.827 19.557 ( -8.299 -8.299 -0.547) 11.749 21.572 ( 12.096 12.096 -1.464) 17.168 24.752 ( 3.333 3.333 6.120) 7.724 24.887 ( -2.699 -2.699 -4.633) 6.002 24.958 ( -4.135 -4.135 0.157) 5.849 25.931 ( -0.340 -0.340 -0.000) 0.481 26.016 ( 0.398 0.398 0.003) 0.563 26.018 ( 0.261 0.261 0.003) 0.369 26.501 ( 7.593 7.593 -6.560) 12.583 26.702 ( 0.454 0.454 8.303) 8.328 26.872 ( -5.039 -5.039 -4.929) 8.665 27.123 ( 1.591 1.591 0.921) 2.432 27.203 ( -0.745 -0.745 -3.172) 3.342 27.297 ( -3.964 -3.964 5.139) 7.605 ======================= Grid point 96 (16/29) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 18.727 6.532 -0.000) 19.833 1.185 ( 20.215 -4.122 -0.000) 20.631 1.335 ( 21.611 -9.814 -0.000) 23.735 1.538 ( 20.183 9.088 -0.000) 22.135 1.694 ( 26.086 -9.211 -0.000) 27.664 2.004 ( -2.614 -0.920 0.000) 2.772 2.387 ( 26.231 -0.028 -0.000) 26.231 2.438 ( 10.766 -0.553 -0.000) 10.780 2.641 ( 15.120 -16.721 -0.000) 22.543 2.864 ( 24.442 -15.148 -0.000) 28.755 3.285 ( -6.158 7.940 0.000) 10.049 3.360 ( -3.267 1.531 0.000) 3.608 3.404 ( -2.407 4.738 0.000) 5.314 3.515 ( -2.288 -6.321 -0.000) 6.722 4.322 ( 10.321 1.641 -0.000) 10.450 4.369 ( -9.360 5.004 0.000) 10.614 4.762 ( -8.140 7.649 0.000) 11.171 4.790 ( -8.330 3.990 0.000) 9.236 5.315 ( -7.223 2.399 0.000) 7.611 5.583 ( 2.458 -2.048 -0.000) 3.200 5.623 ( 1.120 -7.338 -0.000) 7.423 5.930 ( 3.219 4.013 -0.000) 5.145 5.966 ( 5.279 0.943 -0.000) 5.363 6.007 ( -8.420 0.132 0.000) 8.421 6.836 ( 5.501 -2.259 -0.000) 5.947 6.853 ( 23.075 -14.089 -0.000) 27.036 7.153 ( -6.532 8.802 0.000) 10.961 7.293 ( -1.435 0.582 0.000) 1.549 7.442 ( -9.794 -10.541 0.000) 14.389 7.967 ( 9.146 4.370 -0.000) 10.136 8.255 ( 7.758 5.288 -0.000) 9.389 8.633 ( 9.413 -0.252 -0.000) 9.417 8.712 ( 10.683 -9.227 -0.000) 14.116 8.865 ( 16.988 -4.776 -0.000) 17.647 10.342 ( -27.610 13.493 0.000) 30.730 10.441 ( -28.124 -0.264 0.000) 28.126 11.027 ( -16.579 18.929 0.000) 25.163 11.218 ( -11.825 7.897 0.000) 14.219 11.395 ( -9.625 4.719 0.000) 10.720 11.537 ( -1.089 -0.936 0.000) 1.436 12.056 ( -8.436 -5.861 0.000) 10.272 12.121 ( 4.150 -1.213 -0.000) 4.323 12.240 ( -6.852 -11.285 -0.000) 13.202 12.828 ( -15.120 -10.358 0.000) 18.327 13.310 ( 2.998 -4.021 -0.000) 5.015 13.539 ( 13.540 4.262 -0.000) 14.195 14.037 ( -24.430 -4.097 0.000) 24.771 15.421 ( 22.680 32.156 0.000) 39.349 15.807 ( 18.573 -3.417 -0.000) 18.885 16.177 ( 17.375 -21.108 -0.000) 27.339 16.853 ( 29.297 -5.313 -0.000) 29.775 18.371 ( -9.514 3.450 0.000) 10.120 18.386 ( -9.050 1.362 0.000) 9.152 18.643 ( -11.743 4.916 0.000) 12.731 19.859 ( -3.984 19.386 0.000) 19.791 20.153 ( 0.209 -6.181 -0.000) 6.185 20.440 ( -4.104 -19.112 -0.000) 19.547 24.463 ( 9.286 -2.262 -0.000) 9.557 25.152 ( -1.232 6.273 0.000) 6.393 25.199 ( -0.821 0.201 0.000) 0.845 25.965 ( -0.051 0.609 0.000) 0.612 25.982 ( 0.262 -0.175 -0.000) 0.315 25.989 ( 0.305 -0.811 -0.000) 0.866 26.255 ( -8.856 -1.632 0.000) 9.005 26.485 ( -0.399 -6.974 -0.000) 6.986 27.077 ( -5.753 -0.088 0.000) 5.754 27.194 ( 4.037 7.785 0.000) 8.770 27.262 ( 3.667 -0.098 -0.000) 3.669 27.352 ( 5.560 -1.881 -0.000) 5.869 ======================= Grid point 105 (17/29) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 2.573 20.715 0.000) 20.874 1.360 ( 12.365 6.073 -0.000) 13.776 1.594 ( 12.067 6.862 -0.000) 13.881 1.744 ( 15.744 -8.756 -0.000) 18.015 2.101 ( 22.519 -1.350 -0.000) 22.560 2.197 ( 14.410 -7.371 -0.000) 16.186 2.581 ( 4.990 -7.514 -0.000) 9.019 2.661 ( 11.534 2.181 -0.000) 11.738 2.890 ( -1.811 -7.370 -0.000) 7.589 3.060 ( -6.569 5.651 0.000) 8.665 3.184 ( -5.995 -0.243 0.000) 6.000 3.402 ( 12.409 -2.818 -0.000) 12.725 3.599 ( 6.905 -7.639 -0.000) 10.297 3.668 ( 25.520 -8.984 -0.000) 27.056 4.175 ( -7.925 5.731 0.000) 9.780 4.335 ( 1.171 8.418 0.000) 8.499 4.554 ( -6.590 6.650 0.000) 9.362 4.616 ( -7.396 4.955 0.000) 8.903 5.211 ( -1.056 2.300 0.000) 2.531 5.625 ( 0.164 -1.046 -0.000) 1.059 5.715 ( -2.657 -7.706 -0.000) 8.151 5.880 ( -5.342 -1.589 0.000) 5.573 5.987 ( 5.811 3.735 -0.000) 6.908 6.032 ( 6.833 2.630 -0.000) 7.321 6.823 ( -2.647 3.532 0.000) 4.414 6.927 ( -7.303 2.323 0.000) 7.664 7.150 ( -0.231 -0.697 -0.000) 0.734 7.321 ( -11.079 -0.940 0.000) 11.119 7.619 ( 17.553 -19.946 -0.000) 26.570 8.133 ( 19.903 3.373 -0.000) 20.187 8.288 ( 5.500 3.742 -0.000) 6.652 8.776 ( 11.158 -2.082 -0.000) 11.350 8.966 ( 9.443 -5.715 -0.000) 11.037 9.208 ( 16.321 -12.153 -0.000) 20.349 9.739 ( -25.555 20.559 0.000) 32.798 10.061 ( -25.351 2.895 0.000) 25.516 10.584 ( -13.477 14.263 0.000) 19.624 10.950 ( -16.403 0.326 0.000) 16.406 11.171 ( -10.551 4.943 0.000) 11.652 11.519 ( 3.651 5.201 0.000) 6.354 12.031 ( -5.984 -4.358 0.000) 7.403 12.195 ( -5.731 -10.833 -0.000) 12.255 12.279 ( -1.609 -2.642 -0.000) 3.094 12.811 ( -16.463 -17.558 0.000) 24.069 13.392 ( 0.520 -4.250 -0.000) 4.282 13.636 ( 11.846 6.954 -0.000) 13.736 13.838 ( -18.097 -8.456 0.000) 19.975 15.330 ( 27.798 32.011 -0.000) 42.396 16.084 ( 16.355 -0.463 -0.000) 16.362 16.612 ( 14.117 -10.339 -0.000) 17.498 17.274 ( 20.652 -5.478 -0.000) 21.366 18.200 ( -7.571 3.445 0.000) 8.318 18.255 ( -7.100 1.785 0.000) 7.321 18.414 ( -11.766 3.019 0.000) 12.147 19.566 ( -3.344 14.611 0.000) 14.989 20.239 ( -3.056 -8.464 -0.000) 8.998 20.605 ( -6.492 -15.304 -0.000) 16.624 24.636 ( 10.501 -2.996 -0.000) 10.920 25.023 ( -2.202 8.925 0.000) 9.192 25.186 ( -0.606 0.100 0.000) 0.614 25.957 ( -0.045 0.463 0.000) 0.466 25.987 ( 0.066 -0.218 -0.000) 0.228 26.002 ( 0.034 -0.758 -0.000) 0.759 26.173 ( -7.692 -3.186 0.000) 8.325 26.586 ( -0.236 -7.563 -0.000) 7.566 26.994 ( -7.507 -1.540 0.000) 7.663 27.143 ( 5.734 8.925 0.000) 10.608 27.308 ( 3.564 0.906 -0.000) 3.677 27.435 ( 4.490 -0.027 -0.000) 4.490 ======================= Grid point 106 (18/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 17.928 8.396 -8.396) 21.503 1.351 ( 2.530 7.131 -7.131) 10.397 1.640 ( 19.912 -3.080 3.080) 20.383 1.663 ( 13.632 6.759 -6.759) 16.649 2.103 ( 15.545 -4.947 4.947) 17.047 2.138 ( 24.981 -8.472 8.472) 27.705 2.500 ( 4.081 -1.395 1.395) 4.532 2.743 ( 12.593 -6.079 6.079) 15.248 2.797 ( 1.667 -7.141 7.141) 10.236 3.136 ( -5.228 7.885 -7.885) 12.316 3.151 ( 5.920 0.096 -0.096) 5.921 3.434 ( 8.085 -1.984 1.984) 8.558 3.472 ( -0.175 -2.563 2.563) 3.628 3.607 ( 27.622 -4.423 4.423) 28.322 4.215 ( -7.139 4.450 -4.450) 9.516 4.410 ( 2.343 2.488 -2.488) 4.228 4.565 ( -8.330 9.008 -9.008) 15.221 4.665 ( -8.780 3.113 -3.113) 9.822 5.245 ( -2.033 -1.131 1.131) 2.587 5.590 ( -0.607 -0.237 0.237) 0.693 5.678 ( -0.288 -5.738 5.738) 8.120 5.871 ( -6.082 -1.595 1.595) 6.487 6.009 ( 7.314 4.222 -4.222) 9.442 6.060 ( 6.536 0.301 -0.301) 6.550 6.852 ( -0.221 0.653 -0.653) 0.949 6.937 ( -8.946 5.869 -5.869) 12.203 7.204 ( -2.767 -6.230 6.230) 9.234 7.205 ( -1.059 3.868 -3.868) 5.572 7.516 ( 11.064 -14.153 14.153) 22.870 8.179 ( 19.998 -0.956 0.956) 20.044 8.277 ( 7.472 9.217 -9.217) 15.025 8.835 ( 9.105 -1.685 1.685) 9.412 8.855 ( 11.268 -5.426 5.426) 13.633 9.137 ( 16.912 -4.799 4.799) 18.222 9.974 ( -25.384 4.692 -4.692) 26.237 10.008 ( -25.947 3.390 -3.390) 26.387 10.735 ( -21.894 3.858 -3.858) 22.563 10.871 ( -12.278 16.209 -16.209) 26.003 11.229 ( -13.521 3.187 -3.187) 14.252 11.606 ( 4.922 -1.714 1.714) 5.486 11.888 ( -19.227 -11.756 11.756) 25.418 12.148 ( -3.013 0.516 -0.516) 3.100 12.305 ( 1.964 -6.170 6.170) 8.944 12.664 ( -14.026 -6.839 6.839) 17.037 13.366 ( 0.822 -4.117 4.117) 5.881 13.683 ( 11.442 3.548 -3.548) 12.493 13.780 ( -17.156 -2.985 2.985) 17.668 15.582 ( 26.056 21.975 -21.975) 40.555 16.086 ( 21.973 -0.963 0.963) 22.015 16.513 ( 15.214 -10.327 10.327) 21.089 17.224 ( 23.868 -0.877 0.877) 23.900 18.233 ( -8.308 1.631 -1.631) 8.623 18.256 ( -8.183 0.920 -0.920) 8.286 18.455 ( -13.621 1.518 -1.518) 13.789 19.760 ( -4.721 8.769 -8.769) 13.270 20.002 ( -3.553 5.351 -5.351) 8.361 20.574 ( -7.087 -20.752 20.752) 30.191 24.615 ( 11.312 -1.483 1.483) 11.505 25.119 ( -1.096 4.460 -4.460) 6.402 25.153 ( -1.050 2.432 -2.432) 3.597 25.959 ( -0.076 0.572 -0.572) 0.812 25.989 ( 0.068 -0.382 0.382) 0.544 25.995 ( 0.053 -0.530 0.530) 0.752 26.159 ( -9.622 -4.025 4.025) 11.179 26.524 ( 1.250 -4.805 4.805) 6.909 26.981 ( -8.178 0.055 -0.055) 8.179 27.231 ( 5.295 4.577 -4.577) 8.362 27.299 ( 4.185 1.755 -1.755) 4.866 27.428 ( 5.155 -0.263 0.263) 5.169 ======================= Grid point 112 (19/29) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 12.287 12.287 -0.000) 17.377 1.406 ( 9.692 9.692 -0.000) 13.706 1.635 ( 9.145 9.145 -0.000) 12.933 1.924 ( 2.901 2.901 -0.000) 4.103 2.320 ( 13.133 13.133 -0.000) 18.573 2.349 ( 3.847 3.847 -0.000) 5.440 2.668 ( 1.256 1.256 -0.000) 1.777 2.696 ( -2.453 -2.453 0.000) 3.468 2.865 ( 5.110 5.110 -0.000) 7.226 3.014 ( -7.455 -7.455 0.000) 10.542 3.101 ( -1.185 -1.185 0.000) 1.675 3.611 ( 2.288 2.288 -0.000) 3.236 3.717 ( 1.660 1.660 -0.000) 2.348 3.946 ( 5.857 5.857 -0.000) 8.283 4.006 ( -2.224 -2.224 0.000) 3.145 4.276 ( 5.147 5.147 -0.000) 7.279 4.450 ( -0.766 -0.766 0.000) 1.083 4.515 ( -0.675 -0.675 0.000) 0.954 5.208 ( 4.485 4.485 -0.000) 6.343 5.627 ( -0.293 -0.293 0.000) 0.414 5.755 ( -5.295 -5.295 0.000) 7.488 5.850 ( -3.394 -3.394 0.000) 4.800 6.004 ( 4.028 4.028 -0.000) 5.696 6.064 ( 4.909 4.909 -0.000) 6.942 6.743 ( -1.658 -1.658 0.000) 2.344 6.877 ( -2.158 -2.158 0.000) 3.052 7.173 ( 3.975 3.975 -0.000) 5.622 7.204 ( -6.753 -6.753 0.000) 9.551 7.933 ( -5.939 -5.939 0.000) 8.399 8.259 ( 11.040 11.040 -0.000) 15.613 8.302 ( 7.883 7.883 -0.000) 11.148 9.029 ( 4.092 4.092 -0.000) 5.788 9.097 ( 2.963 2.963 -0.000) 4.191 9.173 ( -3.955 -3.955 0.000) 5.594 9.594 ( 1.398 1.398 -0.000) 1.976 9.718 ( -6.737 -6.737 0.000) 9.527 10.375 ( -0.262 -0.262 0.000) 0.370 10.829 ( -11.709 -11.709 0.000) 16.559 11.055 ( -3.160 -3.160 0.000) 4.469 11.507 ( 5.354 5.354 -0.000) 7.572 12.018 ( -2.323 -2.323 0.000) 3.285 12.235 ( -13.307 -13.307 0.000) 18.819 12.281 ( -0.251 -0.251 0.000) 0.356 12.823 ( -17.277 -17.277 0.000) 24.433 13.427 ( -1.782 -1.782 0.000) 2.521 13.669 ( 9.459 9.459 -0.000) 13.377 13.773 ( -13.321 -13.321 0.000) 18.839 15.302 ( 30.677 30.677 -0.000) 43.384 16.206 ( 8.201 8.201 -0.000) 11.597 16.787 ( 3.383 3.383 -0.000) 4.784 17.477 ( 5.928 5.928 -0.000) 8.384 18.115 ( -2.096 -2.096 0.000) 2.964 18.174 ( -1.449 -1.449 0.000) 2.049 18.310 ( -5.460 -5.460 0.000) 7.721 19.433 ( 4.950 4.950 -0.000) 7.001 20.278 ( -6.649 -6.649 0.000) 9.402 20.666 ( -10.769 -10.769 0.000) 15.230 24.779 ( 4.206 4.206 -0.000) 5.949 24.897 ( 3.141 3.141 -0.000) 4.442 25.181 ( -0.231 -0.231 0.000) 0.327 25.953 ( 0.161 0.161 -0.000) 0.227 25.989 ( -0.125 -0.125 0.000) 0.177 26.008 ( -0.402 -0.402 0.000) 0.568 26.141 ( -5.475 -5.475 0.000) 7.743 26.645 ( -3.032 -3.032 0.000) 4.288 26.945 ( -5.840 -5.840 0.000) 8.258 27.120 ( 7.802 7.802 -0.000) 11.033 27.327 ( 2.421 2.421 -0.000) 3.424 27.466 ( 2.362 2.362 -0.000) 3.341 ======================= Grid point 114 (20/29) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 7.185 18.273 3.418) 19.931 1.429 ( 10.849 6.857 -14.056) 19.034 1.744 ( 13.367 9.958 -2.279) 16.824 1.899 ( 9.609 -2.124 -4.333) 10.753 2.369 ( 13.345 0.018 1.697) 13.453 2.494 ( 18.025 1.914 6.952) 19.414 2.610 ( 0.456 -8.570 2.422) 8.917 2.757 ( -4.310 2.944 4.383) 6.816 2.902 ( -1.096 -0.422 -3.383) 3.581 3.009 ( 1.557 2.258 5.052) 5.749 3.170 ( -1.204 2.707 5.533) 6.276 3.566 ( 9.733 -3.464 -0.469) 10.342 3.651 ( 9.053 -9.200 -1.711) 13.020 3.937 ( 10.053 2.290 -4.200) 11.133 4.024 ( -9.969 6.600 -4.627) 12.820 4.333 ( 2.313 8.909 -3.234) 9.756 4.428 ( -0.355 0.138 -6.239) 6.251 4.495 ( -6.475 3.920 -3.489) 8.334 5.310 ( 8.717 1.485 5.551) 10.441 5.582 ( -1.728 -0.927 -3.323) 3.858 5.738 ( -2.227 -5.364 6.305) 8.573 5.848 ( -3.126 -3.107 5.082) 6.727 6.035 ( 6.401 6.398 -3.690) 9.773 6.103 ( 1.682 1.337 -2.786) 3.519 6.743 ( -5.138 3.550 -1.512) 6.426 6.830 ( -2.766 -0.457 -3.922) 4.821 7.145 ( -1.059 -0.063 0.579) 1.208 7.187 ( -1.938 1.698 -4.827) 5.472 7.888 ( 3.964 -15.803 15.106) 22.218 8.250 ( 6.909 8.165 -12.177) 16.207 8.458 ( 20.257 5.655 2.917) 21.233 8.917 ( 5.368 0.459 -6.834) 8.703 9.102 ( 8.511 -8.659 8.361) 14.742 9.351 ( -6.239 -1.529 5.649) 8.555 9.584 ( -0.939 6.636 6.920) 9.634 9.742 ( -14.169 0.746 -3.000) 14.502 10.405 ( -9.589 7.620 -2.513) 12.503 10.585 ( -15.174 -3.048 -16.224) 22.422 11.030 ( -9.082 0.336 -0.812) 9.124 11.629 ( 2.003 3.203 10.532) 11.189 11.907 ( -8.183 -15.285 -1.123) 17.374 12.055 ( -16.487 -8.133 1.211) 18.423 12.374 ( 1.524 -0.536 9.650) 9.785 12.631 ( -10.298 -10.537 0.284) 14.737 13.430 ( -0.747 -4.356 5.528) 7.077 13.643 ( -12.619 -6.675 1.236) 14.329 13.754 ( 9.094 6.451 -3.341) 11.639 15.604 ( 27.932 27.527 -15.658) 42.227 16.349 ( 17.919 5.446 5.195) 19.435 16.756 ( 7.156 -1.816 -4.162) 8.476 17.483 ( 14.645 3.086 -5.034) 15.790 18.129 ( -4.836 -0.366 3.182) 5.801 18.173 ( -4.472 -2.035 1.086) 5.032 18.275 ( -11.034 -1.587 1.835) 11.298 19.564 ( 0.857 10.901 2.695) 11.262 19.962 ( -6.219 -6.053 -19.542) 21.382 20.709 ( -12.379 -17.839 23.264) 31.823 24.793 ( 11.429 -1.029 0.722) 11.498 24.995 ( -1.291 9.457 -0.764) 9.575 25.132 ( -0.692 -0.092 -6.119) 6.159 25.952 ( -0.027 0.315 -0.495) 0.588 25.992 ( -0.133 -0.242 0.662) 0.718 26.002 ( -0.317 -0.652 0.183) 0.748 26.106 ( -8.051 -5.984 5.370) 11.378 26.620 ( 1.227 -5.057 4.362) 6.790 26.871 ( -9.008 -2.433 -1.325) 9.424 27.225 ( 6.787 7.477 -0.905) 10.138 27.329 ( 3.450 2.043 -4.245) 5.839 27.482 ( 3.539 1.323 -0.872) 3.878 ======================= Grid point 123 (21/29) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 5.522 5.522 -15.258) 17.140 1.317 ( 12.013 12.013 -2.277) 17.140 1.877 ( 5.494 5.494 -11.750) 14.086 1.877 ( 9.665 9.665 -3.408) 14.086 2.479 ( 2.561 2.561 -2.561) 4.435 2.674 ( -11.862 -11.862 11.862) 20.546 2.699 ( 5.295 5.295 -5.728) 9.427 2.699 ( 5.584 5.584 -5.150) 9.427 2.853 ( 2.282 2.282 -2.282) 3.952 3.147 ( -5.792 -5.792 -2.965) 8.712 3.147 ( 0.046 0.046 8.711) 8.712 3.733 ( 3.531 3.531 -3.531) 6.116 3.763 ( -0.867 -0.867 -4.259) 4.432 3.763 ( 2.550 2.550 2.575) 4.432 3.927 ( 3.543 3.543 -3.543) 6.137 4.348 ( 3.183 3.183 -7.097) 8.404 4.348 ( 5.793 5.793 -1.878) 8.404 4.444 ( 1.037 1.037 -1.037) 1.796 5.493 ( -1.258 -1.258 -6.999) 7.222 5.493 ( 4.247 4.247 4.011) 7.222 5.774 ( -4.681 -4.681 4.681) 8.108 5.963 ( -6.596 -6.596 -5.307) 10.732 5.963 ( 1.339 1.339 10.564) 10.732 6.066 ( 7.381 7.381 -7.381) 12.785 6.738 ( -0.629 -0.629 -3.956) 4.055 6.738 ( 2.427 2.427 2.158) 4.055 7.143 ( 1.327 1.327 -1.985) 2.731 7.143 ( 1.765 1.765 -1.107) 2.731 8.038 ( -11.306 -11.306 11.306) 19.582 8.200 ( 9.208 9.208 -9.208) 15.948 8.745 ( 2.174 2.174 -18.125) 18.384 8.745 ( 12.808 12.808 3.142) 18.384 9.308 ( -12.389 -12.389 5.594) 18.392 9.308 ( -7.859 -7.859 14.654) 18.392 9.572 ( 5.948 5.948 -5.948) 10.302 9.733 ( 0.004 0.004 -0.004) 0.007 10.308 ( -0.404 -0.404 -1.302) 1.421 10.308 ( 0.733 0.733 0.972) 1.421 10.953 ( -3.081 -3.081 3.081) 5.337 11.801 ( 14.013 14.013 -14.013) 24.270 11.849 ( -20.243 -20.243 13.329) 31.578 11.849 ( -15.633 -15.633 22.547) 31.578 12.511 ( -6.424 -6.424 -1.179) 9.161 12.511 ( -1.355 -1.355 8.958) 9.161 13.516 ( -7.551 -7.551 0.874) 10.714 13.516 ( -3.099 -3.099 9.776) 10.714 13.793 ( 6.340 6.340 -6.340) 10.981 15.681 ( 24.155 24.155 -24.155) 41.837 16.648 ( 0.775 0.775 -15.967) 16.004 16.648 ( 10.903 10.903 4.289) 16.004 17.542 ( 9.139 9.139 -9.139) 15.829 18.157 ( -3.652 -3.652 3.652) 6.326 18.167 ( -6.309 -6.309 1.414) 9.034 18.167 ( -3.046 -3.046 7.941) 9.034 19.680 ( -1.663 -1.663 -10.747) 11.001 19.680 ( 6.610 6.610 5.800) 11.001 20.789 ( -19.321 -19.321 19.321) 33.465 24.941 ( 1.360 1.360 -8.264) 8.485 24.941 ( 5.963 5.963 0.941) 8.485 25.059 ( 1.869 1.869 -1.869) 3.237 25.947 ( 0.175 0.175 -0.175) 0.303 25.999 ( -0.528 -0.528 0.224) 0.779 25.999 ( -0.325 -0.325 0.629) 0.779 26.089 ( -7.182 -7.182 7.182) 12.440 26.730 ( -5.987 -5.987 -2.522) 8.835 26.730 ( -0.314 -0.314 8.823) 8.835 27.293 ( 3.314 3.314 -6.782) 8.244 27.293 ( 5.626 5.626 -2.158) 8.244 27.502 ( 2.055 2.055 -2.055) 3.559 ======================= Grid point 164 (22/29) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -0.000 -0.000 -0.000) 0.000 1.292 ( -0.000 -0.000 -0.000) 0.000 1.861 ( -4.665 -4.665 -4.665) 8.080 1.861 ( -4.577 -4.577 -4.577) 7.927 1.861 ( 9.242 9.242 9.242) 16.007 2.780 ( -2.147 -2.147 -2.147) 3.718 2.780 ( -2.106 -2.106 -2.106) 3.648 2.780 ( 4.253 4.253 4.253) 7.366 3.390 ( -2.940 -2.940 -2.940) 5.092 3.390 ( 1.456 1.456 1.456) 2.522 3.390 ( 1.484 1.484 1.484) 2.570 3.505 ( -2.632 -2.632 -2.632) 4.559 3.505 ( 1.303 1.303 1.303) 2.258 3.505 ( 1.329 1.329 1.329) 2.301 3.765 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 3.835 ( -0.000 -0.000 -0.000) 0.000 4.446 ( -0.000 -0.000 -0.000) 0.000 5.506 ( -1.685 -1.685 -1.685) 2.919 5.506 ( -1.653 -1.653 -1.653) 2.863 5.506 ( 3.338 3.338 3.338) 5.782 6.195 ( -0.514 -0.514 -0.514) 0.891 6.195 ( 0.255 0.255 0.255) 0.441 6.195 ( 0.260 0.260 0.260) 0.450 6.813 ( -0.000 -0.000 -0.000) 0.000 6.813 ( -0.000 -0.000 -0.000) 0.000 7.117 ( -5.369 -5.369 -5.369) 9.300 7.117 ( -5.268 -5.268 -5.268) 9.124 7.117 ( 10.637 10.637 10.637) 18.424 8.677 ( -4.793 -4.793 -4.793) 8.303 8.677 ( -4.702 -4.702 -4.702) 8.145 8.677 ( 9.496 9.496 9.496) 16.448 9.010 ( -0.000 -0.000 -0.000) 0.000 9.852 ( -1.451 -1.451 -1.451) 2.512 9.852 ( -1.423 -1.423 -1.423) 2.465 9.852 ( 2.874 2.874 2.874) 4.977 10.448 ( -6.507 -6.507 -6.507) 11.271 10.448 ( -6.384 -6.384 -6.384) 11.057 10.448 ( 12.891 12.891 12.891) 22.328 11.016 ( -0.000 -0.000 -0.000) 0.000 12.385 ( -0.000 -0.000 -0.000) 0.000 12.385 ( -0.000 -0.000 -0.000) 0.000 13.053 ( -4.369 -4.369 -4.369) 7.568 13.053 ( -4.286 -4.286 -4.286) 7.424 13.053 ( 8.656 8.656 8.656) 14.992 14.105 ( -5.807 -5.807 -5.807) 10.059 14.105 ( -5.697 -5.697 -5.697) 9.868 14.105 ( 11.505 11.505 11.505) 19.926 16.636 ( -5.887 -5.887 -5.887) 10.196 16.636 ( -5.775 -5.775 -5.775) 10.002 16.636 ( 11.661 11.661 11.661) 20.198 18.415 ( -2.852 -2.852 -2.852) 4.940 18.415 ( 1.412 1.412 1.412) 2.446 18.415 ( 1.440 1.440 1.440) 2.494 19.428 ( -0.000 -0.000 -0.000) 0.000 19.428 ( -0.000 -0.000 -0.000) 0.000 21.742 ( -0.000 -0.000 -0.000) 0.000 24.849 ( -1.785 -1.785 -1.785) 3.092 24.849 ( -1.751 -1.751 -1.751) 3.033 24.849 ( 3.536 3.536 3.536) 6.125 25.927 ( -0.000 -0.000 -0.000) 0.000 26.021 ( -0.000 -0.000 -0.000) 0.000 26.021 ( -0.000 -0.000 -0.000) 0.000 26.703 ( -6.537 -6.537 -6.537) 11.322 26.703 ( 3.237 3.237 3.237) 5.607 26.703 ( 3.300 3.300 3.300) 5.715 27.194 ( -1.581 -1.581 -1.581) 2.738 27.194 ( -1.551 -1.551 -1.551) 2.686 27.194 ( 3.132 3.132 3.132) 5.424 ======================= Grid point 171 (23/29) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 20.814 -0.000 -0.000) 20.814 1.468 ( 20.814 -0.000 -0.000) 20.814 1.623 ( 27.330 -0.000 -0.000) 27.330 1.831 ( -11.421 0.000 0.000) 11.421 1.967 ( 25.856 -0.000 -0.000) 25.856 1.967 ( 25.856 -0.000 -0.000) 25.856 2.505 ( -5.976 0.000 0.000) 5.976 2.659 ( 13.807 -0.000 -0.000) 13.807 2.659 ( 13.807 -0.000 -0.000) 13.807 3.215 ( 23.000 -0.000 -0.000) 23.000 3.329 ( 0.620 -0.000 -0.000) 0.620 3.329 ( 0.620 -0.000 -0.000) 0.620 3.357 ( -6.982 0.000 0.000) 6.982 3.560 ( 24.129 -0.000 -0.000) 24.129 4.279 ( -8.185 0.000 0.000) 8.185 4.461 ( 4.518 -0.000 -0.000) 4.518 4.692 ( -10.053 0.000 0.000) 10.053 4.692 ( -10.053 0.000 0.000) 10.053 5.240 ( -4.047 0.000 0.000) 4.047 5.586 ( 0.515 -0.000 -0.000) 0.515 5.586 ( 0.515 -0.000 -0.000) 0.515 5.850 ( -8.458 0.000 0.000) 8.458 6.073 ( 8.564 -0.000 -0.000) 8.564 6.073 ( 8.564 -0.000 -0.000) 8.564 6.862 ( 1.290 -0.000 -0.000) 1.290 7.082 ( -13.065 0.000 0.000) 13.065 7.089 ( 17.168 -0.000 -0.000) 17.168 7.258 ( -1.886 0.000 0.000) 1.886 7.258 ( -1.886 0.000 0.000) 1.886 8.186 ( 20.795 -0.000 -0.000) 20.795 8.420 ( 6.956 -0.000 -0.000) 6.956 8.771 ( 9.849 -0.000 -0.000) 9.849 8.771 ( 9.849 -0.000 -0.000) 9.849 9.093 ( 20.047 -0.000 -0.000) 20.047 10.055 ( -27.100 0.000 0.000) 27.100 10.055 ( -27.100 0.000 0.000) 27.100 10.804 ( -26.621 0.000 0.000) 26.621 11.283 ( -12.449 0.000 0.000) 12.449 11.283 ( -12.449 0.000 0.000) 12.449 11.353 ( -6.606 0.000 0.000) 6.606 11.676 ( -23.970 0.000 0.000) 23.970 12.223 ( 6.115 -0.000 -0.000) 6.115 12.223 ( 6.115 -0.000 -0.000) 6.115 12.542 ( -15.060 0.000 0.000) 15.060 13.310 ( 1.271 -0.000 -0.000) 1.271 13.731 ( 11.033 -0.000 -0.000) 11.033 13.739 ( -16.362 0.000 0.000) 16.362 16.076 ( 22.991 -0.000 -0.000) 22.991 16.076 ( 22.991 -0.000 -0.000) 22.991 16.184 ( 22.352 -0.000 -0.000) 22.352 17.203 ( 25.938 -0.000 -0.000) 25.938 18.262 ( -9.556 0.000 0.000) 9.556 18.262 ( -9.556 0.000 0.000) 9.556 18.498 ( -14.744 0.000 0.000) 14.744 20.075 ( -9.126 0.000 0.000) 9.126 20.076 ( -4.175 0.000 0.000) 4.175 20.076 ( -4.175 0.000 0.000) 4.175 24.595 ( 12.024 -0.000 -0.000) 12.024 25.188 ( -0.860 0.000 0.000) 0.860 25.188 ( -0.860 0.000 0.000) 0.860 25.971 ( -0.202 0.000 0.000) 0.202 25.983 ( 0.105 -0.000 -0.000) 0.105 25.983 ( 0.105 -0.000 -0.000) 0.105 26.103 ( -10.139 0.000 0.000) 10.139 26.448 ( 1.647 -0.000 -0.000) 1.647 26.980 ( -8.366 0.000 0.000) 8.366 27.324 ( 5.049 -0.000 -0.000) 5.049 27.324 ( 5.049 -0.000 -0.000) 5.049 27.398 ( 4.836 -0.000 -0.000) 4.836 ======================= Grid point 180 (24/29) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 7.205 23.283 0.000) 24.373 1.669 ( 14.437 5.799 -0.000) 15.558 1.843 ( 11.250 -0.589 -0.000) 11.266 1.922 ( 20.769 5.763 -0.000) 21.553 2.306 ( 16.148 -4.245 -0.000) 16.696 2.400 ( 22.855 -7.709 -0.000) 24.120 2.442 ( -5.158 -8.056 -0.000) 9.566 2.800 ( 5.359 2.650 -0.000) 5.978 2.840 ( 8.093 -4.368 -0.000) 9.197 3.162 ( -4.132 9.986 0.000) 10.807 3.201 ( 2.304 11.351 0.000) 11.583 3.481 ( 9.360 -7.339 -0.000) 11.894 3.517 ( 4.648 -11.974 -0.000) 12.844 3.969 ( 21.915 -0.235 -0.000) 21.916 4.137 ( -8.909 5.041 0.000) 10.236 4.421 ( -2.051 4.231 0.000) 4.702 4.525 ( -8.765 2.955 0.000) 9.250 4.540 ( -9.987 0.900 0.000) 10.028 5.286 ( 11.000 0.132 -0.000) 11.001 5.599 ( -0.660 -1.623 -0.000) 1.753 5.611 ( -0.984 -3.638 -0.000) 3.769 5.782 ( -3.530 -2.054 0.000) 4.084 6.144 ( 6.606 6.676 -0.000) 9.392 6.178 ( 9.054 2.792 -0.000) 9.475 6.819 ( -11.754 3.990 0.000) 12.412 6.859 ( -2.796 0.330 0.000) 2.815 7.144 ( 1.673 5.215 0.000) 5.476 7.262 ( 0.918 -0.041 -0.000) 0.919 7.520 ( 8.743 -18.857 -0.000) 20.786 8.431 ( 3.247 5.900 0.000) 6.735 8.509 ( 27.769 3.939 -0.000) 28.047 8.874 ( 3.871 -2.483 -0.000) 4.599 8.950 ( 2.133 -10.596 -0.000) 10.809 9.346 ( 14.526 2.668 -0.000) 14.769 9.669 ( -14.216 10.686 0.000) 17.784 9.764 ( -15.604 -1.772 0.000) 15.704 10.470 ( -18.316 0.539 0.000) 18.324 10.831 ( -17.595 17.303 0.000) 24.677 11.062 ( -13.658 3.366 0.000) 14.066 11.392 ( -15.904 -10.928 0.000) 19.297 11.560 ( -20.915 -27.748 0.000) 34.747 12.189 ( 1.349 10.358 0.000) 10.446 12.295 ( 4.184 0.421 -0.000) 4.205 12.493 ( -4.991 -9.427 -0.000) 10.667 13.342 ( 0.015 -3.153 -0.000) 3.153 13.573 ( -11.554 -2.611 0.000) 11.845 13.842 ( 8.737 3.266 -0.000) 9.327 16.110 ( 26.515 26.696 -0.000) 37.626 16.370 ( 21.550 3.338 -0.000) 21.807 16.671 ( 17.400 -12.744 -0.000) 21.568 17.519 ( 19.362 -0.342 -0.000) 19.365 18.127 ( -7.932 1.701 0.000) 8.112 18.151 ( -7.733 -1.398 0.000) 7.858 18.273 ( -14.294 2.102 0.000) 14.447 19.730 ( -4.562 16.207 0.000) 16.837 20.048 ( -7.708 -7.267 0.000) 10.594 20.237 ( -10.803 -19.249 -0.000) 22.073 24.774 ( 13.058 -0.827 -0.000) 13.085 25.122 ( -0.930 7.564 0.000) 7.621 25.178 ( -0.653 -0.054 0.000) 0.656 25.956 ( -2.349 -0.456 0.000) 2.393 25.985 ( -0.101 -0.134 0.000) 0.168 25.990 ( -0.367 -0.832 -0.000) 0.909 26.006 ( -6.742 -2.979 0.000) 7.371 26.513 ( 2.157 -4.964 -0.000) 5.413 26.857 ( -10.026 -0.682 0.000) 10.049 27.335 ( 5.882 6.831 -0.000) 9.014 27.385 ( 4.950 1.384 -0.000) 5.140 27.479 ( 3.493 -1.677 -0.000) 3.875 ======================= Grid point 187 (25/29) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 17.598 17.598 -0.000) 24.887 1.723 ( 10.553 10.553 -0.000) 14.924 1.941 ( 13.149 13.149 -0.000) 18.595 2.012 ( 4.564 4.564 -0.000) 6.454 2.436 ( -8.771 -8.771 0.000) 12.404 2.477 ( 2.931 2.931 -0.000) 4.145 2.712 ( 14.068 14.068 -0.000) 19.895 2.798 ( 4.703 4.703 -0.000) 6.651 2.963 ( 2.814 2.814 -0.000) 3.980 2.993 ( 2.979 2.979 -0.000) 4.212 3.099 ( 1.646 1.646 -0.000) 2.328 3.640 ( -0.522 -0.522 0.000) 0.738 3.733 ( -0.138 -0.138 0.000) 0.195 3.942 ( -2.308 -2.308 0.000) 3.264 4.052 ( 0.899 0.899 -0.000) 1.271 4.380 ( 2.134 2.134 -0.000) 3.018 4.451 ( -4.531 -4.531 0.000) 6.408 4.471 ( 1.416 1.416 -0.000) 2.003 5.401 ( 8.777 8.777 -0.000) 12.412 5.605 ( -1.295 -1.295 0.000) 1.831 5.643 ( -2.853 -2.853 0.000) 4.035 5.789 ( 0.957 0.957 -0.000) 1.354 6.095 ( 3.144 3.144 -0.000) 4.446 6.223 ( 6.667 6.667 -0.000) 9.428 6.708 ( -1.350 -1.350 0.000) 1.909 6.832 ( -1.690 -1.690 0.000) 2.390 7.118 ( 1.862 1.862 -0.000) 2.633 7.270 ( 3.377 3.377 -0.000) 4.776 7.744 ( -7.235 -7.235 0.000) 10.232 8.405 ( 2.272 2.272 -0.000) 3.213 8.672 ( 12.828 12.828 -0.000) 18.141 9.024 ( -4.560 -4.560 0.000) 6.449 9.036 ( -9.315 -9.315 0.000) 13.173 9.225 ( 9.582 9.582 -0.000) 13.551 9.592 ( 0.240 0.240 -0.000) 0.340 9.695 ( 6.492 6.492 -0.000) 9.181 10.369 ( -0.257 -0.257 0.000) 0.363 10.518 ( -11.170 -11.170 0.000) 15.797 10.932 ( -5.802 -5.802 0.000) 8.205 11.349 ( -15.046 -15.046 0.000) 21.279 11.631 ( -27.843 -27.843 0.000) 39.376 12.109 ( 8.124 8.124 -0.000) 11.490 12.320 ( 2.354 2.354 -0.000) 3.329 12.534 ( -5.732 -5.732 0.000) 8.106 13.374 ( -1.928 -1.928 0.000) 2.726 13.504 ( -7.227 -7.227 0.000) 10.221 13.879 ( 6.144 6.144 -0.000) 8.689 16.109 ( 27.746 27.746 -0.000) 39.239 16.504 ( 13.052 13.052 -0.000) 18.459 16.890 ( 3.901 3.901 -0.000) 5.517 17.676 ( 7.959 7.959 -0.000) 11.256 18.046 ( -2.843 -2.843 0.000) 4.020 18.103 ( -3.909 -3.909 0.000) 5.528 18.142 ( -6.316 -6.316 0.000) 8.932 19.578 ( 5.127 5.127 -0.000) 7.251 20.048 ( -9.505 -9.505 0.000) 13.442 20.295 ( -15.412 -15.412 0.000) 21.796 24.928 ( 6.357 6.357 -0.000) 8.990 25.003 ( 4.369 4.369 -0.000) 6.179 25.173 ( -0.324 -0.324 0.000) 0.458 25.937 ( -3.979 -3.979 0.000) 5.627 25.983 ( -1.540 -1.540 0.000) 2.178 25.987 ( -1.411 -1.411 0.000) 1.996 25.995 ( -0.518 -0.518 0.000) 0.733 26.586 ( -1.481 -1.481 0.000) 2.095 26.770 ( -6.555 -6.555 0.000) 9.270 27.327 ( 6.942 6.942 -0.000) 9.818 27.410 ( 3.434 3.434 -0.000) 4.856 27.515 ( 1.097 1.097 -0.000) 1.551 ======================= Grid point 189 (26/29) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 13.087 9.600 -9.600) 18.857 1.672 ( 6.116 11.340 -11.340) 17.164 2.031 ( 14.543 1.388 -1.388) 14.675 2.118 ( 14.715 9.493 -9.493) 19.919 2.318 ( -12.009 -6.180 6.180) 14.853 2.547 ( 9.322 -1.339 1.339) 9.513 2.759 ( 19.456 -5.267 5.267) 20.833 2.885 ( 8.679 5.635 -5.635) 11.783 2.915 ( 5.476 0.518 -0.518) 5.525 3.059 ( -2.327 4.344 -4.344) 6.569 3.175 ( -7.087 3.593 -3.593) 8.720 3.634 ( 10.243 -5.581 5.581) 12.931 3.665 ( 7.648 -5.785 5.785) 11.200 3.951 ( -12.402 6.350 -6.350) 15.312 4.043 ( -2.124 4.068 -4.068) 6.133 4.399 ( -5.501 -0.134 0.134) 5.505 4.401 ( -5.405 -0.857 0.857) 5.539 4.480 ( 3.940 0.831 -0.831) 4.112 5.476 ( 10.742 0.218 -0.218) 10.747 5.563 ( -1.076 1.179 -1.179) 1.985 5.646 ( -1.584 -4.252 4.252) 6.218 5.827 ( 9.557 -2.865 2.865) 10.380 6.125 ( -3.724 9.607 -9.607) 14.088 6.247 ( 8.224 5.270 -5.270) 11.099 6.714 ( -2.144 -2.369 2.369) 3.978 6.802 ( -4.134 1.583 -1.583) 4.701 7.181 ( 5.144 3.060 -3.060) 6.723 7.242 ( 3.357 4.617 -4.617) 7.341 7.710 ( -0.237 -12.586 12.586) 17.801 8.388 ( -0.039 5.097 -5.097) 7.208 8.800 ( 7.056 -0.132 0.132) 7.058 8.891 ( -9.415 -5.604 5.604) 12.307 9.008 ( 10.716 -6.327 6.327) 13.960 9.318 ( -3.455 12.077 -12.077) 17.426 9.661 ( 4.961 0.514 -0.514) 5.014 9.747 ( 11.547 0.296 -0.296) 11.554 10.292 ( -7.253 -2.496 2.496) 8.066 10.462 ( -16.261 11.192 -11.192) 22.693 10.889 ( -10.344 -1.132 1.132) 10.467 11.316 ( -21.093 -17.015 17.015) 31.998 11.360 ( -22.899 -19.054 19.054) 35.362 12.141 ( 6.837 10.397 -10.397) 16.215 12.393 ( 2.813 -2.809 2.809) 4.868 12.467 ( -3.233 -2.453 2.453) 4.742 13.367 ( -0.325 -3.604 3.604) 5.108 13.451 ( -8.333 -1.675 1.675) 8.663 13.920 ( 6.046 3.144 -3.144) 7.505 16.285 ( 24.211 20.003 -20.003) 37.234 16.677 ( 19.619 1.189 -1.189) 19.691 16.852 ( 7.500 2.313 -2.313) 8.182 17.718 ( 12.123 3.277 -3.277) 12.978 18.050 ( -4.817 -1.848 1.848) 5.480 18.064 ( -5.725 -2.231 2.231) 6.537 18.107 ( -10.378 -1.534 1.534) 10.603 19.684 ( 0.658 2.646 -2.646) 3.800 19.827 ( -8.062 3.869 -3.869) 9.743 20.263 ( -14.897 -18.359 18.359) 29.934 24.951 ( 12.318 -0.143 0.143) 12.320 25.097 ( -0.537 4.899 -4.899) 6.949 25.129 ( -0.650 2.624 -2.624) 3.767 25.901 ( -6.765 -4.092 4.092) 8.903 25.976 ( -0.686 -0.353 0.353) 0.849 25.986 ( -0.180 -0.322 0.322) 0.490 25.989 ( -0.397 -0.338 0.338) 0.621 26.579 ( 2.266 -4.605 4.605) 6.895 26.720 ( -9.892 -0.357 0.357) 9.905 27.391 ( 5.765 3.599 -3.599) 7.691 27.417 ( 3.910 3.270 -3.270) 6.056 27.523 ( 1.778 -0.396 0.396) 1.864 ======================= Grid point 258 (27/29) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 6.047 -0.000 -0.000) 6.047 1.823 ( 5.379 -0.000 -0.000) 5.379 1.823 ( 5.379 -0.000 -0.000) 5.379 2.354 ( 0.930 -0.000 -0.000) 0.930 2.408 ( 28.295 -0.000 -0.000) 28.295 2.492 ( 11.999 -0.000 -0.000) 11.999 2.492 ( 11.999 -0.000 -0.000) 11.999 2.939 ( 9.319 -0.000 -0.000) 9.319 2.939 ( 9.319 -0.000 -0.000) 9.319 3.182 ( -5.480 0.000 0.000) 5.480 3.315 ( -7.782 0.000 0.000) 7.782 3.521 ( 11.884 -0.000 -0.000) 11.884 3.521 ( 11.884 -0.000 -0.000) 11.884 4.056 ( -9.706 0.000 0.000) 9.706 4.104 ( -2.344 0.000 0.000) 2.344 4.375 ( -13.518 0.000 0.000) 13.518 4.375 ( -13.518 0.000 0.000) 13.518 4.488 ( 7.947 -0.000 -0.000) 7.947 5.489 ( 13.051 -0.000 -0.000) 13.051 5.578 ( -0.799 0.000 0.000) 0.799 5.578 ( -0.799 0.000 0.000) 0.799 5.794 ( 11.629 -0.000 -0.000) 11.629 6.323 ( 8.517 -0.000 -0.000) 8.517 6.323 ( 8.517 -0.000 -0.000) 8.517 6.631 ( -13.391 0.000 0.000) 13.391 6.820 ( -5.835 0.000 0.000) 5.835 7.319 ( 7.159 -0.000 -0.000) 7.159 7.319 ( 7.159 -0.000 -0.000) 7.159 7.435 ( 6.477 -0.000 -0.000) 6.477 8.478 ( -3.295 0.000 0.000) 3.295 8.752 ( -15.736 0.000 0.000) 15.736 8.752 ( -15.736 0.000 0.000) 15.736 8.970 ( 33.660 -0.000 -0.000) 33.660 9.656 ( 20.717 -0.000 -0.000) 20.717 9.656 ( 2.321 -0.000 -0.000) 2.321 9.656 ( 2.321 -0.000 -0.000) 2.321 10.223 ( -14.223 0.000 0.000) 14.223 10.824 ( -29.940 0.000 0.000) 29.940 10.894 ( -14.889 0.000 0.000) 14.889 10.894 ( -14.889 0.000 0.000) 14.889 11.049 ( -21.928 0.000 0.000) 21.928 12.354 ( 3.430 -0.000 -0.000) 3.430 12.354 ( 3.430 -0.000 -0.000) 3.430 12.364 ( 0.680 -0.000 -0.000) 0.680 13.318 ( -0.216 0.000 0.000) 0.216 13.428 ( -7.890 0.000 0.000) 7.890 13.963 ( 5.952 -0.000 -0.000) 5.952 16.696 ( 20.666 -0.000 -0.000) 20.666 16.696 ( 20.666 -0.000 -0.000) 20.666 16.749 ( 17.676 -0.000 -0.000) 17.676 17.747 ( 13.922 -0.000 -0.000) 13.922 18.039 ( -6.605 0.000 0.000) 6.605 18.039 ( -6.605 0.000 0.000) 6.605 18.089 ( -13.841 0.000 0.000) 13.841 19.839 ( -7.422 0.000 0.000) 7.422 19.880 ( -8.876 0.000 0.000) 8.876 19.880 ( -8.876 0.000 0.000) 8.876 24.948 ( 12.842 -0.000 -0.000) 12.842 25.169 ( -0.497 0.000 0.000) 0.497 25.169 ( -0.497 0.000 0.000) 0.497 25.837 ( -7.883 0.000 0.000) 7.883 25.979 ( -0.075 0.000 0.000) 0.075 25.982 ( -0.148 0.000 0.000) 0.148 25.982 ( -0.148 0.000 0.000) 0.148 26.511 ( 2.440 -0.000 -0.000) 2.440 26.714 ( -10.068 0.000 0.000) 10.068 27.462 ( 4.473 -0.000 -0.000) 4.473 27.462 ( 4.473 -0.000 -0.000) 4.473 27.496 ( 2.404 -0.000 -0.000) 2.404 ======================= Grid point 267 (28/29) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 10.667 10.667 -0.000) 15.085 1.856 ( 1.180 1.180 -0.000) 1.668 1.988 ( -7.435 -7.435 0.000) 10.515 2.334 ( 15.592 15.592 -0.000) 22.051 2.465 ( 11.385 11.385 -0.000) 16.101 2.591 ( 4.023 4.023 -0.000) 5.689 2.879 ( 1.513 1.513 -0.000) 2.139 2.995 ( 5.944 5.944 -0.000) 8.406 3.032 ( 0.520 0.520 -0.000) 0.736 3.075 ( 2.995 2.995 -0.000) 4.236 3.115 ( -3.090 -3.090 0.000) 4.369 3.664 ( 5.013 5.013 -0.000) 7.089 3.737 ( 1.882 1.882 -0.000) 2.661 3.880 ( -2.182 -2.182 0.000) 3.086 4.046 ( -0.360 -0.360 0.000) 0.509 4.262 ( -9.191 -9.191 0.000) 12.998 4.270 ( -9.389 -9.389 0.000) 13.278 4.555 ( 3.559 3.559 -0.000) 5.033 5.545 ( 1.709 1.709 -0.000) 2.416 5.573 ( -0.835 -0.835 0.000) 1.180 5.586 ( -1.598 -1.598 0.000) 2.261 6.025 ( 15.269 15.269 -0.000) 21.593 6.230 ( 7.090 7.090 -0.000) 10.027 6.384 ( 4.616 4.616 -0.000) 6.529 6.627 ( -4.953 -4.953 0.000) 7.005 6.731 ( -6.813 -6.813 0.000) 9.635 7.310 ( 10.706 10.706 -0.000) 15.140 7.391 ( 5.990 5.990 -0.000) 8.471 7.579 ( -4.547 -4.547 0.000) 6.431 8.405 ( -1.387 -1.387 0.000) 1.962 8.596 ( -11.704 -11.704 0.000) 16.553 8.651 ( -15.916 -15.916 0.000) 22.508 9.312 ( 20.036 20.036 -0.000) 28.335 9.538 ( 12.749 12.749 -0.000) 18.030 9.698 ( 5.561 5.561 -0.000) 7.864 9.920 ( 8.928 8.928 -0.000) 12.626 10.232 ( -9.924 -9.924 0.000) 14.035 10.325 ( -5.035 -5.035 0.000) 7.121 10.755 ( -6.767 -6.767 0.000) 9.570 10.896 ( -16.025 -16.025 0.000) 22.663 10.915 ( -22.053 -22.053 0.000) 31.188 12.317 ( 6.011 6.011 -0.000) 8.500 12.378 ( 1.651 1.651 -0.000) 2.335 12.432 ( -2.303 -2.303 0.000) 3.257 13.331 ( -1.198 -1.198 0.000) 1.694 13.361 ( -3.498 -3.498 0.000) 4.947 14.003 ( 3.063 3.063 -0.000) 4.331 16.746 ( 18.435 18.435 -0.000) 26.071 16.850 ( 11.173 11.173 -0.000) 15.801 16.982 ( 2.639 2.639 -0.000) 3.732 17.863 ( 5.257 5.257 -0.000) 7.435 17.968 ( -4.984 -4.984 0.000) 7.049 17.974 ( -2.911 -2.911 0.000) 4.116 17.996 ( -4.128 -4.128 0.000) 5.837 19.689 ( 2.903 2.903 -0.000) 4.106 19.820 ( -6.497 -6.497 0.000) 9.188 19.906 ( -12.000 -12.000 0.000) 16.970 25.089 ( 4.980 4.980 -0.000) 7.043 25.113 ( 3.350 3.350 -0.000) 4.737 25.166 ( -0.228 -0.228 0.000) 0.322 25.784 ( -4.913 -4.913 0.000) 6.947 25.976 ( 0.188 0.188 -0.000) 0.265 25.981 ( -0.117 -0.117 0.000) 0.165 25.983 ( -0.296 -0.296 0.000) 0.418 26.558 ( -0.688 -0.688 0.000) 0.972 26.615 ( -4.553 -4.553 0.000) 6.439 27.475 ( 3.868 3.868 -0.000) 5.470 27.494 ( 2.424 2.424 -0.000) 3.428 27.529 ( 0.070 0.070 -0.000) 0.099 ======================= Grid point 348 (29/29) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( -0.000 0.000 0.000) 0.000 1.866 ( -0.000 0.000 0.000) 0.000 1.866 ( -0.000 0.000 0.000) 0.000 2.659 ( -0.000 0.000 0.000) 0.000 2.659 ( -0.000 0.000 0.000) 0.000 2.659 ( -0.000 0.000 0.000) 0.000 2.923 ( -0.000 0.000 0.000) 0.000 2.923 ( -0.000 0.000 0.000) 0.000 3.069 ( 0.000 -0.000 -0.000) 0.000 3.069 ( -0.000 0.000 0.000) 0.000 3.069 ( -0.000 0.000 0.000) 0.000 3.846 ( -0.000 0.000 0.000) 0.000 3.846 ( -0.000 0.000 0.000) 0.000 3.846 ( -0.000 0.000 0.000) 0.000 4.043 ( -0.000 0.000 0.000) 0.000 4.043 ( -0.000 0.000 0.000) 0.000 4.043 ( -0.000 0.000 0.000) 0.000 4.607 ( -0.000 0.000 0.000) 0.000 5.562 ( -0.000 0.000 0.000) 0.000 5.562 ( -0.000 0.000 0.000) 0.000 5.562 ( -0.000 0.000 0.000) 0.000 6.443 ( -0.000 0.000 0.000) 0.000 6.443 ( -0.000 0.000 0.000) 0.000 6.449 ( 0.000 -0.000 -0.000) 0.000 6.449 ( -0.000 0.000 0.000) 0.000 6.449 ( 0.000 0.000 -0.000) 0.000 7.515 ( -0.000 0.000 0.000) 0.000 7.515 ( -0.000 0.000 0.000) 0.000 7.515 ( -0.000 0.000 0.000) 0.000 8.379 ( -0.000 0.000 0.000) 0.000 8.379 ( -0.000 0.000 0.000) 0.000 8.379 ( -0.000 0.000 0.000) 0.000 9.798 ( -0.000 0.000 0.000) 0.000 9.798 ( -0.000 0.000 0.000) 0.000 9.798 ( -0.000 0.000 0.000) 0.000 10.031 ( 0.000 -0.000 -0.000) 0.000 10.031 ( -0.000 0.000 0.000) 0.000 10.072 ( -0.000 0.000 0.000) 0.000 10.635 ( -0.000 0.000 0.000) 0.000 10.635 ( -0.000 0.000 0.000) 0.000 10.635 ( -0.000 0.000 0.000) 0.000 12.401 ( -0.000 0.000 0.000) 0.000 12.401 ( -0.000 0.000 0.000) 0.000 12.401 ( -0.000 0.000 0.000) 0.000 13.314 ( -0.000 0.000 0.000) 0.000 13.314 ( -0.000 0.000 0.000) 0.000 14.044 ( -0.000 0.000 0.000) 0.000 17.020 ( -0.000 0.000 0.000) 0.000 17.020 ( -0.000 0.000 0.000) 0.000 17.020 ( -0.000 0.000 0.000) 0.000 17.870 ( 0.000 -0.000 -0.000) 0.000 17.937 ( -0.000 0.000 0.000) 0.000 17.937 ( -0.000 0.000 0.000) 0.000 17.937 ( -0.000 0.000 0.000) 0.000 19.729 ( -0.000 0.000 0.000) 0.000 19.729 ( -0.000 0.000 0.000) 0.000 19.729 ( -0.000 0.000 0.000) 0.000 25.162 ( -0.000 0.000 0.000) 0.000 25.162 ( -0.000 0.000 0.000) 0.000 25.162 ( -0.000 0.000 0.000) 0.000 25.712 ( -0.000 0.000 0.000) 0.000 25.979 ( -0.000 0.000 0.000) 0.000 25.979 ( -0.000 0.000 0.000) 0.000 25.979 ( -0.000 0.000 0.000) 0.000 26.549 ( -0.000 0.000 0.000) 0.000 26.549 ( -0.000 0.000 0.000) 0.000 27.528 ( -0.000 0.000 0.000) 0.000 27.528 ( -0.000 0.000 0.000) 0.000 27.528 ( -0.000 0.000 0.000) 0.000 =================== 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 3/35328 10.0 29.696 29.696 29.696 0.000 -0.000 -0.000 3/35328 20.0 14.918 14.918 14.918 0.000 -0.000 -0.000 3/35328 30.0 9.372 9.372 9.372 0.000 -0.000 -0.000 3/35328 40.0 6.940 6.940 6.940 0.000 -0.000 -0.000 3/35328 50.0 5.583 5.583 5.583 0.000 -0.000 -0.000 3/35328 60.0 4.716 4.716 4.716 0.000 -0.000 -0.000 3/35328 70.0 4.118 4.118 4.118 0.000 -0.000 -0.000 3/35328 80.0 3.681 3.681 3.681 0.000 -0.000 -0.000 3/35328 90.0 3.348 3.348 3.348 0.000 -0.000 -0.000 3/35328 100.0 3.084 3.084 3.084 0.000 -0.000 -0.000 3/35328 110.0 2.869 2.869 2.869 0.000 -0.000 -0.000 3/35328 120.0 2.689 2.689 2.689 0.000 -0.000 -0.000 3/35328 130.0 2.535 2.535 2.535 0.000 -0.000 -0.000 3/35328 140.0 2.402 2.402 2.402 0.000 -0.000 -0.000 3/35328 150.0 2.284 2.284 2.284 0.000 -0.000 -0.000 3/35328 160.0 2.179 2.179 2.179 0.000 -0.000 -0.000 3/35328 170.0 2.085 2.085 2.085 0.000 -0.000 -0.000 3/35328 180.0 1.999 1.999 1.999 0.000 -0.000 -0.000 3/35328 190.0 1.920 1.920 1.920 0.000 -0.000 -0.000 3/35328 200.0 1.848 1.848 1.848 0.000 -0.000 -0.000 3/35328 210.0 1.781 1.781 1.781 0.000 -0.000 -0.000 3/35328 220.0 1.719 1.719 1.719 0.000 -0.000 -0.000 3/35328 230.0 1.662 1.662 1.662 0.000 -0.000 -0.000 3/35328 240.0 1.608 1.608 1.608 0.000 -0.000 -0.000 3/35328 250.0 1.557 1.557 1.557 0.000 -0.000 -0.000 3/35328 260.0 1.509 1.509 1.509 0.000 -0.000 -0.000 3/35328 270.0 1.465 1.465 1.465 0.000 -0.000 -0.000 3/35328 280.0 1.422 1.422 1.422 0.000 -0.000 -0.000 3/35328 290.0 1.382 1.382 1.382 0.000 -0.000 -0.000 3/35328 300.0 1.344 1.344 1.344 0.000 -0.000 -0.000 3/35328 310.0 1.308 1.308 1.308 0.000 -0.000 -0.000 3/35328 320.0 1.274 1.274 1.274 0.000 -0.000 -0.000 3/35328 330.0 1.242 1.242 1.242 0.000 -0.000 -0.000 3/35328 340.0 1.211 1.211 1.211 0.000 -0.000 -0.000 3/35328 350.0 1.182 1.182 1.182 0.000 -0.000 -0.000 3/35328 360.0 1.154 1.154 1.154 0.000 -0.000 -0.000 3/35328 370.0 1.127 1.127 1.127 0.000 -0.000 -0.000 3/35328 380.0 1.101 1.101 1.101 0.000 -0.000 -0.000 3/35328 390.0 1.076 1.076 1.076 0.000 -0.000 -0.000 3/35328 400.0 1.053 1.053 1.053 0.000 -0.000 -0.000 3/35328 410.0 1.030 1.030 1.030 0.000 -0.000 -0.000 3/35328 420.0 1.009 1.009 1.009 0.000 -0.000 -0.000 3/35328 430.0 0.988 0.988 0.988 0.000 -0.000 -0.000 3/35328 440.0 0.968 0.968 0.968 0.000 -0.000 -0.000 3/35328 450.0 0.949 0.949 0.949 0.000 -0.000 -0.000 3/35328 460.0 0.930 0.930 0.930 0.000 -0.000 -0.000 3/35328 470.0 0.913 0.913 0.913 0.000 -0.000 -0.000 3/35328 480.0 0.896 0.896 0.896 0.000 -0.000 -0.000 3/35328 490.0 0.879 0.879 0.879 0.000 -0.000 -0.000 3/35328 500.0 0.863 0.863 0.863 0.000 -0.000 -0.000 3/35328 510.0 0.848 0.848 0.848 0.000 -0.000 -0.000 3/35328 520.0 0.833 0.833 0.833 0.000 -0.000 -0.000 3/35328 530.0 0.819 0.819 0.819 0.000 -0.000 -0.000 3/35328 540.0 0.805 0.805 0.805 0.000 -0.000 -0.000 3/35328 550.0 0.791 0.791 0.791 0.000 -0.000 -0.000 3/35328 560.0 0.778 0.778 0.778 0.000 -0.000 -0.000 3/35328 570.0 0.766 0.766 0.766 0.000 -0.000 -0.000 3/35328 580.0 0.753 0.753 0.753 0.000 -0.000 -0.000 3/35328 590.0 0.742 0.742 0.742 0.000 -0.000 -0.000 3/35328 600.0 0.730 0.730 0.730 0.000 -0.000 -0.000 3/35328 610.0 0.719 0.719 0.719 0.000 -0.000 -0.000 3/35328 620.0 0.708 0.708 0.708 0.000 -0.000 -0.000 3/35328 630.0 0.698 0.698 0.698 0.000 -0.000 -0.000 3/35328 640.0 0.688 0.688 0.688 0.000 -0.000 -0.000 3/35328 650.0 0.678 0.678 0.678 0.000 -0.000 -0.000 3/35328 660.0 0.668 0.668 0.668 0.000 -0.000 -0.000 3/35328 670.0 0.659 0.659 0.659 0.000 -0.000 -0.000 3/35328 680.0 0.650 0.650 0.650 0.000 -0.000 -0.000 3/35328 690.0 0.641 0.641 0.641 0.000 -0.000 -0.000 3/35328 700.0 0.632 0.632 0.632 0.000 -0.000 -0.000 3/35328 710.0 0.624 0.624 0.624 0.000 -0.000 -0.000 3/35328 720.0 0.616 0.616 0.616 0.000 -0.000 -0.000 3/35328 730.0 0.608 0.608 0.608 0.000 -0.000 -0.000 3/35328 740.0 0.600 0.600 0.600 0.000 -0.000 -0.000 3/35328 750.0 0.592 0.592 0.592 0.000 -0.000 -0.000 3/35328 760.0 0.585 0.585 0.585 0.000 -0.000 -0.000 3/35328 770.0 0.578 0.578 0.578 0.000 -0.000 -0.000 3/35328 780.0 0.571 0.571 0.571 0.000 -0.000 -0.000 3/35328 790.0 0.564 0.564 0.564 0.000 -0.000 -0.000 3/35328 800.0 0.557 0.557 0.557 0.000 -0.000 -0.000 3/35328 810.0 0.551 0.551 0.551 0.000 -0.000 -0.000 3/35328 820.0 0.544 0.544 0.544 0.000 -0.000 -0.000 3/35328 830.0 0.538 0.538 0.538 0.000 -0.000 -0.000 3/35328 840.0 0.532 0.532 0.532 0.000 -0.000 -0.000 3/35328 850.0 0.526 0.526 0.526 0.000 -0.000 -0.000 3/35328 860.0 0.520 0.520 0.520 0.000 -0.000 -0.000 3/35328 870.0 0.514 0.514 0.514 0.000 -0.000 -0.000 3/35328 880.0 0.509 0.509 0.509 0.000 -0.000 -0.000 3/35328 890.0 0.503 0.503 0.503 0.000 -0.000 -0.000 3/35328 900.0 0.498 0.498 0.498 0.000 -0.000 -0.000 3/35328 910.0 0.493 0.493 0.493 0.000 -0.000 -0.000 3/35328 920.0 0.488 0.488 0.488 0.000 -0.000 -0.000 3/35328 930.0 0.483 0.483 0.483 0.000 -0.000 -0.000 3/35328 940.0 0.478 0.478 0.478 0.000 -0.000 -0.000 3/35328 950.0 0.473 0.473 0.473 0.000 -0.000 -0.000 3/35328 960.0 0.468 0.468 0.468 0.000 -0.000 -0.000 3/35328 970.0 0.463 0.463 0.463 0.000 -0.000 -0.000 3/35328 980.0 0.459 0.459 0.459 0.000 -0.000 -0.000 3/35328 990.0 0.454 0.454 0.454 0.000 -0.000 -0.000 3/35328 1000.0 0.450 0.450 0.450 0.000 -0.000 -0.000 3/35328 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:04:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|