----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:54:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.907240882818177 0.000000000000000 0.000000000000000 b -4.953620441409089 8.579922285932311 0.000000000000000 c 0.000000000000000 0.000000000000000 7.352095230000000 Atomic positions (fractional): *1 Na 0.29183423655485 0.14591711827742 0.44105927014776 22.990 2 Na 0.14591711827742 0.85408288172258 0.94105927014776 22.990 3 Na 0.14591711827742 0.29183423655485 0.94105927014776 22.990 4 Na 0.85408288172258 0.70816576344515 0.44105927014776 22.990 5 Na 0.85408288172258 0.14591711827742 0.44105927014776 22.990 6 Na 0.70816576344515 0.85408288172258 0.94105927014776 22.990 *7 Na 0.04408760130805 0.52204380065403 0.63549355993813 22.990 8 Na 0.52204380065403 0.47795619934597 0.13549355993813 22.990 9 Na 0.52204380065403 0.04408760130805 0.13549355993813 22.990 10 Na 0.47795619934597 0.95591239869195 0.63549355993813 22.990 11 Na 0.47795619934597 0.52204380065403 0.63549355993813 22.990 12 Na 0.95591239869195 0.47795619934597 0.13549355993813 22.990 *13 Mn 0.66666666666667 0.33333333333333 0.75860949095460 54.938 14 Mn 0.33333333333333 0.66666666666667 0.25860949095460 54.938 *15 Te 0.66666666666667 0.33333333333333 0.41590398246278 127.600 16 Te 0.33333333333333 0.66666666666667 0.91590398246278 127.600 *17 Te 0.38491095912412 0.19245547956206 0.85637600877498 127.600 18 Te 0.19245547956206 0.80754452043794 0.35637600877498 127.600 19 Te 0.19245547956206 0.38491095912412 0.35637600877498 127.600 20 Te 0.80754452043794 0.61508904087588 0.85637600877498 127.600 21 Te 0.80754452043794 0.19245547956206 0.85637600877498 127.600 22 Te 0.61508904087588 0.80754452043794 0.35637600877498 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.907240882818177 0.000000000000000 0.000000000000000 b -4.953620441409089 8.579922285932311 0.000000000000000 c 0.000000000000000 0.000000000000000 7.352095230000000 Atomic positions (fractional): *1 Na 0.29183423655485 0.14591711827742 0.44105927014776 22.990 > 1 2 Na 0.14591711827742 0.85408288172258 0.94105927014776 22.990 > 2 3 Na 0.14591711827742 0.29183423655485 0.94105927014776 22.990 > 3 4 Na 0.85408288172258 0.70816576344515 0.44105927014776 22.990 > 4 5 Na 0.85408288172258 0.14591711827742 0.44105927014776 22.990 > 5 6 Na 0.70816576344515 0.85408288172258 0.94105927014776 22.990 > 6 *7 Na 0.04408760130805 0.52204380065403 0.63549355993813 22.990 > 7 8 Na 0.52204380065403 0.47795619934597 0.13549355993813 22.990 > 8 9 Na 0.52204380065403 0.04408760130805 0.13549355993813 22.990 > 9 10 Na 0.47795619934597 0.95591239869195 0.63549355993813 22.990 > 10 11 Na 0.47795619934597 0.52204380065403 0.63549355993813 22.990 > 11 12 Na 0.95591239869195 0.47795619934597 0.13549355993813 22.990 > 12 *13 Mn 0.66666666666667 0.33333333333333 0.75860949095460 54.938 > 13 14 Mn 0.33333333333333 0.66666666666667 0.25860949095460 54.938 > 14 *15 Te 0.66666666666667 0.33333333333333 0.41590398246278 127.600 > 15 16 Te 0.33333333333333 0.66666666666667 0.91590398246278 127.600 > 16 *17 Te 0.38491095912412 0.19245547956206 0.85637600877498 127.600 > 17 18 Te 0.19245547956206 0.80754452043794 0.35637600877498 127.600 > 18 19 Te 0.19245547956206 0.38491095912412 0.35637600877498 127.600 > 19 20 Te 0.80754452043794 0.61508904087588 0.85637600877498 127.600 > 20 21 Te 0.80754452043794 0.19245547956206 0.85637600877498 127.600 > 21 22 Te 0.61508904087588 0.80754452043794 0.35637600877498 127.600 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.907240882818177 0.000000000000000 0.000000000000000 b -4.953620441409089 8.579922285932311 0.000000000000000 c 0.000000000000000 0.000000000000000 14.704190460000000 Atomic positions (fractional): *1 Na 0.29183423655485 0.14591711827742 0.22052963507388 22.990 > 1 2 Na 0.29183423655485 0.14591711827742 0.72052963507388 22.990 > 1 3 Na 0.14591711827742 0.85408288172258 0.47052963507388 22.990 > 2 4 Na 0.14591711827742 0.85408288172258 0.97052963507388 22.990 > 2 5 Na 0.14591711827742 0.29183423655485 0.47052963507388 22.990 > 3 6 Na 0.14591711827742 0.29183423655485 0.97052963507388 22.990 > 3 7 Na 0.85408288172258 0.70816576344515 0.22052963507388 22.990 > 4 8 Na 0.85408288172258 0.70816576344515 0.72052963507388 22.990 > 4 9 Na 0.85408288172258 0.14591711827742 0.22052963507388 22.990 > 5 10 Na 0.85408288172258 0.14591711827742 0.72052963507388 22.990 > 5 11 Na 0.70816576344515 0.85408288172258 0.47052963507388 22.990 > 6 12 Na 0.70816576344515 0.85408288172258 0.97052963507388 22.990 > 6 *13 Na 0.04408760130805 0.52204380065403 0.31774677996906 22.990 > 7 14 Na 0.04408760130805 0.52204380065403 0.81774677996906 22.990 > 7 15 Na 0.52204380065403 0.47795619934597 0.06774677996906 22.990 > 8 16 Na 0.52204380065403 0.47795619934597 0.56774677996906 22.990 > 8 17 Na 0.52204380065403 0.04408760130805 0.06774677996906 22.990 > 9 18 Na 0.52204380065403 0.04408760130805 0.56774677996906 22.990 > 9 19 Na 0.47795619934597 0.95591239869195 0.31774677996906 22.990 > 10 20 Na 0.47795619934597 0.95591239869195 0.81774677996906 22.990 > 10 21 Na 0.47795619934597 0.52204380065403 0.31774677996906 22.990 > 11 22 Na 0.47795619934597 0.52204380065403 0.81774677996906 22.990 > 11 23 Na 0.95591239869195 0.47795619934597 0.06774677996906 22.990 > 12 24 Na 0.95591239869195 0.47795619934597 0.56774677996906 22.990 > 12 *25 Mn 0.66666666666667 0.33333333333333 0.37930474547730 54.938 > 13 26 Mn 0.66666666666667 0.33333333333333 0.87930474547730 54.938 > 13 27 Mn 0.33333333333333 0.66666666666667 0.12930474547730 54.938 > 14 28 Mn 0.33333333333333 0.66666666666667 0.62930474547730 54.938 > 14 *29 Te 0.66666666666667 0.33333333333333 0.20795199123139 127.600 > 15 30 Te 0.66666666666667 0.33333333333333 0.70795199123139 127.600 > 15 31 Te 0.33333333333333 0.66666666666667 0.45795199123139 127.600 > 16 32 Te 0.33333333333333 0.66666666666667 0.95795199123139 127.600 > 16 *33 Te 0.38491095912412 0.19245547956206 0.42818800438749 127.600 > 17 34 Te 0.38491095912412 0.19245547956206 0.92818800438749 127.600 > 17 35 Te 0.19245547956206 0.80754452043794 0.17818800438749 127.600 > 18 36 Te 0.19245547956206 0.80754452043794 0.67818800438749 127.600 > 18 37 Te 0.19245547956206 0.38491095912412 0.17818800438749 127.600 > 19 38 Te 0.19245547956206 0.38491095912412 0.67818800438749 127.600 > 19 39 Te 0.80754452043794 0.61508904087588 0.42818800438749 127.600 > 20 40 Te 0.80754452043794 0.61508904087588 0.92818800438749 127.600 > 20 41 Te 0.80754452043794 0.19245547956206 0.42818800438749 127.600 > 21 42 Te 0.80754452043794 0.19245547956206 0.92818800438749 127.600 > 21 43 Te 0.61508904087588 0.80754452043794 0.17818800438749 127.600 > 22 44 Te 0.61508904087588 0.80754452043794 0.67818800438749 127.600 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 109.1362860 0.0000000 0.0000000 0.0000000 109.1362860 0.0000000 0.0000000 0.0000000 25.0899287 -------------------------- Born effective charges -------------------------- 1 Na 1.1614932 0.0105970 0.4116574 0.0105970 1.1492568 0.2376705 0.3288771 0.1898773 1.0548745 2 Na 1.1614932 -0.0105970 0.4116574 -0.0105970 1.1492568 -0.2376705 0.3288771 -0.1898773 1.0548745 3 Na 1.1431386 0.0000000 0.0000000 0.0000000 1.1676114 0.4753410 0.0000000 0.3797546 1.0548745 4 Na 1.1431386 0.0000000 -0.0000000 0.0000000 1.1676114 -0.4753410 0.0000000 -0.3797546 1.0548745 5 Na 1.1614932 -0.0105970 -0.4116574 -0.0105970 1.1492568 0.2376705 -0.3288771 0.1898773 1.0548745 6 Na 1.1614932 0.0105970 -0.4116574 0.0105970 1.1492568 -0.2376705 -0.3288771 -0.1898773 1.0548745 7 Na 1.1708082 0.2047588 -0.0160795 0.2047588 0.9343731 -0.0092835 -0.0975549 -0.0563233 1.2408626 8 Na 1.1708082 -0.2047588 -0.0160795 -0.2047588 0.9343731 0.0092835 -0.0975549 0.0563233 1.2408626 9 Na 0.8161556 0.0000000 -0.0000000 0.0000000 1.2890257 -0.0185671 0.0000000 -0.1126467 1.2408626 10 Na 0.8161556 0.0000000 0.0000000 0.0000000 1.2890257 0.0185671 0.0000000 0.1126467 1.2408626 11 Na 1.1708082 -0.2047588 0.0160795 -0.2047588 0.9343731 -0.0092835 0.0975549 -0.0563233 1.2408626 12 Na 1.1708082 0.2047588 0.0160795 0.2047588 0.9343731 0.0092835 0.0975549 0.0563233 1.2408626 13 Mn 1.0861366 0.0000000 0.0000000 0.0000000 1.0861366 0.0000000 0.0000000 -0.0000000 -0.5760925 14 Mn 1.0861366 0.0000000 0.0000000 0.0000000 1.0861366 0.0000000 0.0000000 -0.0000000 -0.5760925 15 Te -3.0743866 -0.0000000 0.0000000 0.0000000 -3.0743866 0.0000000 0.0000000 -0.0000000 -1.4550623 16 Te -3.0743866 -0.0000000 0.0000000 0.0000000 -3.0743866 0.0000000 0.0000000 -0.0000000 -1.4550623 17 Te -1.7147103 -0.2935733 -0.2429033 -0.2935733 -1.3757210 -0.1402403 0.0577845 0.0333619 -1.6186855 18 Te -1.7147103 0.2935733 -0.2429033 0.2935733 -1.3757210 0.1402403 0.0577845 -0.0333619 -1.6186855 19 Te -1.2062264 -0.0000000 -0.0000000 0.0000000 -1.8842049 -0.2804806 0.0000000 0.0667238 -1.6186855 20 Te -1.2062264 -0.0000000 0.0000000 0.0000000 -1.8842049 0.2804806 0.0000000 -0.0667238 -1.6186855 21 Te -1.7147103 0.2935733 0.2429033 0.2935733 -1.3757210 -0.1402403 -0.0577845 0.0333619 -1.6186855 22 Te -1.7147103 -0.2935733 0.2429033 -0.2935733 -1.3757210 0.1402403 -0.0577845 -0.0333619 -1.6186855 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 132/132 Permutation basis: 4422/4422 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 410 Number of blocks in projector: 288 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 76 Use standard eigh solver. Tree of FC basis block matrices: - (410, 391), data: False |-- (76, 71), data: True |-- (156, 150), data: True |-- (178, 170), data: True ----- Solver_atoms: 1 -- 44 / 44 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.103 Solver_block: 200 / 240 - Time: 0.123 Solver_block: 240 / 240 - Time: 0.058 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.289 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 132/132 Permutation basis: 4422/4422 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 410 Number of blocks in projector: 288 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 76 Use standard eigh solver. Tree of FC basis block matrices: - (410, 391), data: False |-- (76, 71), data: True |-- (156, 150), data: True |-- (178, 170), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:54:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:54:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.907240882818177 0.000000000000000 0.000000000000000 b -4.953620441409089 8.579922285932311 0.000000000000000 c 0.000000000000000 0.000000000000000 7.352095230000000 Atomic positions (fractional): 1 Na 0.29183423655485 0.14591711827742 0.44105927014776 22.990 2 Na 0.14591711827742 0.85408288172258 0.94105927014776 22.990 3 Na 0.14591711827742 0.29183423655485 0.94105927014776 22.990 4 Na 0.85408288172258 0.70816576344515 0.44105927014776 22.990 5 Na 0.85408288172258 0.14591711827742 0.44105927014776 22.990 6 Na 0.70816576344515 0.85408288172258 0.94105927014776 22.990 7 Na 0.04408760130805 0.52204380065403 0.63549355993813 22.990 8 Na 0.52204380065403 0.47795619934597 0.13549355993813 22.990 9 Na 0.52204380065403 0.04408760130805 0.13549355993813 22.990 10 Na 0.47795619934597 0.95591239869195 0.63549355993813 22.990 11 Na 0.47795619934597 0.52204380065403 0.63549355993813 22.990 12 Na 0.95591239869195 0.47795619934597 0.13549355993813 22.990 13 Mn 0.66666666666667 0.33333333333333 0.75860949095460 54.938 14 Mn 0.33333333333333 0.66666666666667 0.25860949095460 54.938 15 Te 0.66666666666667 0.33333333333333 0.41590398246278 127.600 16 Te 0.33333333333333 0.66666666666667 0.91590398246278 127.600 17 Te 0.38491095912412 0.19245547956206 0.85637600877498 127.600 18 Te 0.19245547956206 0.80754452043794 0.35637600877498 127.600 19 Te 0.19245547956206 0.38491095912412 0.35637600877498 127.600 20 Te 0.80754452043794 0.61508904087588 0.85637600877498 127.600 21 Te 0.80754452043794 0.19245547956206 0.85637600877498 127.600 22 Te 0.61508904087588 0.80754452043794 0.35637600877498 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.907240882818177 0.000000000000000 0.000000000000000 b -4.953620441409089 8.579922285932311 0.000000000000000 c 0.000000000000000 0.000000000000000 14.704190460000000 Atomic positions (fractional): 1 Na 0.29183423655485 0.14591711827742 0.22052963507388 22.990 > 1 2 Na 0.29183423655485 0.14591711827742 0.72052963507388 22.990 > 1 3 Na 0.14591711827742 0.85408288172258 0.47052963507388 22.990 > 3 4 Na 0.14591711827742 0.85408288172258 0.97052963507388 22.990 > 3 5 Na 0.14591711827742 0.29183423655485 0.47052963507388 22.990 > 5 6 Na 0.14591711827742 0.29183423655485 0.97052963507388 22.990 > 5 7 Na 0.85408288172258 0.70816576344515 0.22052963507388 22.990 > 7 8 Na 0.85408288172258 0.70816576344515 0.72052963507388 22.990 > 7 9 Na 0.85408288172258 0.14591711827742 0.22052963507388 22.990 > 9 10 Na 0.85408288172258 0.14591711827742 0.72052963507388 22.990 > 9 11 Na 0.70816576344515 0.85408288172258 0.47052963507388 22.990 > 11 12 Na 0.70816576344515 0.85408288172258 0.97052963507388 22.990 > 11 13 Na 0.04408760130805 0.52204380065403 0.31774677996906 22.990 > 13 14 Na 0.04408760130805 0.52204380065403 0.81774677996906 22.990 > 13 15 Na 0.52204380065403 0.47795619934597 0.06774677996906 22.990 > 15 16 Na 0.52204380065403 0.47795619934597 0.56774677996906 22.990 > 15 17 Na 0.52204380065403 0.04408760130805 0.06774677996906 22.990 > 17 18 Na 0.52204380065403 0.04408760130805 0.56774677996906 22.990 > 17 19 Na 0.47795619934597 0.95591239869195 0.31774677996906 22.990 > 19 20 Na 0.47795619934597 0.95591239869195 0.81774677996906 22.990 > 19 21 Na 0.47795619934597 0.52204380065403 0.31774677996906 22.990 > 21 22 Na 0.47795619934597 0.52204380065403 0.81774677996906 22.990 > 21 23 Na 0.95591239869195 0.47795619934597 0.06774677996906 22.990 > 23 24 Na 0.95591239869195 0.47795619934597 0.56774677996906 22.990 > 23 25 Mn 0.66666666666667 0.33333333333333 0.37930474547730 54.938 > 25 26 Mn 0.66666666666667 0.33333333333333 0.87930474547730 54.938 > 25 27 Mn 0.33333333333333 0.66666666666667 0.12930474547730 54.938 > 27 28 Mn 0.33333333333333 0.66666666666667 0.62930474547730 54.938 > 27 29 Te 0.66666666666667 0.33333333333333 0.20795199123139 127.600 > 29 30 Te 0.66666666666667 0.33333333333333 0.70795199123139 127.600 > 29 31 Te 0.33333333333333 0.66666666666667 0.45795199123139 127.600 > 31 32 Te 0.33333333333333 0.66666666666667 0.95795199123139 127.600 > 31 33 Te 0.38491095912412 0.19245547956206 0.42818800438749 127.600 > 33 34 Te 0.38491095912412 0.19245547956206 0.92818800438749 127.600 > 33 35 Te 0.19245547956206 0.80754452043794 0.17818800438749 127.600 > 35 36 Te 0.19245547956206 0.80754452043794 0.67818800438749 127.600 > 35 37 Te 0.19245547956206 0.38491095912412 0.17818800438749 127.600 > 37 38 Te 0.19245547956206 0.38491095912412 0.67818800438749 127.600 > 37 39 Te 0.80754452043794 0.61508904087588 0.42818800438749 127.600 > 39 40 Te 0.80754452043794 0.61508904087588 0.92818800438749 127.600 > 39 41 Te 0.80754452043794 0.19245547956206 0.42818800438749 127.600 > 41 42 Te 0.80754452043794 0.19245547956206 0.92818800438749 127.600 > 41 43 Te 0.61508904087588 0.80754452043794 0.17818800438749 127.600 > 43 44 Te 0.61508904087588 0.80754452043794 0.67818800438749 127.600 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 109.1362860 0.0000000 0.0000000 0.0000000 109.1362860 0.0000000 0.0000000 0.0000000 25.0899287 -------------------------- Born effective charges -------------------------- 1 Na 1.1614932 0.0105970 0.4116574 0.0105970 1.1492568 0.2376705 0.3288771 0.1898773 1.0548745 2 Na 1.1614932 -0.0105970 0.4116574 -0.0105970 1.1492568 -0.2376705 0.3288771 -0.1898773 1.0548745 3 Na 1.1431386 0.0000000 0.0000000 0.0000000 1.1676114 0.4753410 0.0000000 0.3797546 1.0548745 4 Na 1.1431386 0.0000000 -0.0000000 0.0000000 1.1676114 -0.4753410 0.0000000 -0.3797546 1.0548745 5 Na 1.1614932 -0.0105970 -0.4116574 -0.0105970 1.1492568 0.2376705 -0.3288771 0.1898773 1.0548745 6 Na 1.1614932 0.0105970 -0.4116574 0.0105970 1.1492568 -0.2376705 -0.3288771 -0.1898773 1.0548745 7 Na 1.1708082 0.2047588 -0.0160795 0.2047588 0.9343731 -0.0092835 -0.0975549 -0.0563233 1.2408626 8 Na 1.1708082 -0.2047588 -0.0160795 -0.2047588 0.9343731 0.0092835 -0.0975549 0.0563233 1.2408626 9 Na 0.8161556 0.0000000 -0.0000000 0.0000000 1.2890257 -0.0185671 0.0000000 -0.1126467 1.2408626 10 Na 0.8161556 0.0000000 0.0000000 0.0000000 1.2890257 0.0185671 0.0000000 0.1126467 1.2408626 11 Na 1.1708082 -0.2047588 0.0160795 -0.2047588 0.9343731 -0.0092835 0.0975549 -0.0563233 1.2408626 12 Na 1.1708082 0.2047588 0.0160795 0.2047588 0.9343731 0.0092835 0.0975549 0.0563233 1.2408626 13 Mn 1.0861366 0.0000000 0.0000000 0.0000000 1.0861366 0.0000000 0.0000000 -0.0000000 -0.5760925 14 Mn 1.0861366 0.0000000 0.0000000 0.0000000 1.0861366 0.0000000 0.0000000 -0.0000000 -0.5760925 15 Te -3.0743866 -0.0000000 0.0000000 0.0000000 -3.0743866 0.0000000 0.0000000 -0.0000000 -1.4550623 16 Te -3.0743866 -0.0000000 0.0000000 0.0000000 -3.0743866 0.0000000 0.0000000 -0.0000000 -1.4550623 17 Te -1.7147103 -0.2935733 -0.2429033 -0.2935733 -1.3757210 -0.1402403 0.0577845 0.0333619 -1.6186855 18 Te -1.7147103 0.2935733 -0.2429033 0.2935733 -1.3757210 0.1402403 0.0577845 -0.0333619 -1.6186855 19 Te -1.2062264 -0.0000000 -0.0000000 0.0000000 -1.8842049 -0.2804806 0.0000000 0.0667238 -1.6186855 20 Te -1.2062264 -0.0000000 0.0000000 0.0000000 -1.8842049 0.2804806 0.0000000 -0.0667238 -1.6186855 21 Te -1.7147103 0.2935733 0.2429033 0.2935733 -1.3757210 -0.1402403 -0.0577845 0.0333619 -1.6186855 22 Te -1.7147103 -0.2935733 0.2429033 -0.2935733 -1.3757210 0.1402403 -0.0577845 -0.0333619 -1.6186855 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 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): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000007 (zzz) -0.00000007 (zzz) -0.00000007 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:54:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:54:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.907240882818177 0.000000000000000 0.000000000000000 b -4.953620441409089 8.579922285932311 0.000000000000000 c 0.000000000000000 0.000000000000000 7.352095230000000 Atomic positions (fractional): 1 Na 0.29183423655485 0.14591711827742 0.44105927014776 22.990 2 Na 0.14591711827742 0.85408288172258 0.94105927014776 22.990 3 Na 0.14591711827742 0.29183423655485 0.94105927014776 22.990 4 Na 0.85408288172258 0.70816576344515 0.44105927014776 22.990 5 Na 0.85408288172258 0.14591711827742 0.44105927014776 22.990 6 Na 0.70816576344515 0.85408288172258 0.94105927014776 22.990 7 Na 0.04408760130805 0.52204380065403 0.63549355993813 22.990 8 Na 0.52204380065403 0.47795619934597 0.13549355993813 22.990 9 Na 0.52204380065403 0.04408760130805 0.13549355993813 22.990 10 Na 0.47795619934597 0.95591239869195 0.63549355993813 22.990 11 Na 0.47795619934597 0.52204380065403 0.63549355993813 22.990 12 Na 0.95591239869195 0.47795619934597 0.13549355993813 22.990 13 Mn 0.66666666666667 0.33333333333333 0.75860949095460 54.938 14 Mn 0.33333333333333 0.66666666666667 0.25860949095460 54.938 15 Te 0.66666666666667 0.33333333333333 0.41590398246278 127.600 16 Te 0.33333333333333 0.66666666666667 0.91590398246278 127.600 17 Te 0.38491095912412 0.19245547956206 0.85637600877498 127.600 18 Te 0.19245547956206 0.80754452043794 0.35637600877498 127.600 19 Te 0.19245547956206 0.38491095912412 0.35637600877498 127.600 20 Te 0.80754452043794 0.61508904087588 0.85637600877498 127.600 21 Te 0.80754452043794 0.19245547956206 0.85637600877498 127.600 22 Te 0.61508904087588 0.80754452043794 0.35637600877498 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.907240882818177 0.000000000000000 0.000000000000000 b -4.953620441409089 8.579922285932311 0.000000000000000 c 0.000000000000000 0.000000000000000 14.704190460000000 Atomic positions (fractional): 1 Na 0.29183423655485 0.14591711827742 0.22052963507388 22.990 > 1 2 Na 0.29183423655485 0.14591711827742 0.72052963507388 22.990 > 1 3 Na 0.14591711827742 0.85408288172258 0.47052963507388 22.990 > 3 4 Na 0.14591711827742 0.85408288172258 0.97052963507388 22.990 > 3 5 Na 0.14591711827742 0.29183423655485 0.47052963507388 22.990 > 5 6 Na 0.14591711827742 0.29183423655485 0.97052963507388 22.990 > 5 7 Na 0.85408288172258 0.70816576344515 0.22052963507388 22.990 > 7 8 Na 0.85408288172258 0.70816576344515 0.72052963507388 22.990 > 7 9 Na 0.85408288172258 0.14591711827742 0.22052963507388 22.990 > 9 10 Na 0.85408288172258 0.14591711827742 0.72052963507388 22.990 > 9 11 Na 0.70816576344515 0.85408288172258 0.47052963507388 22.990 > 11 12 Na 0.70816576344515 0.85408288172258 0.97052963507388 22.990 > 11 13 Na 0.04408760130805 0.52204380065403 0.31774677996906 22.990 > 13 14 Na 0.04408760130805 0.52204380065403 0.81774677996906 22.990 > 13 15 Na 0.52204380065403 0.47795619934597 0.06774677996906 22.990 > 15 16 Na 0.52204380065403 0.47795619934597 0.56774677996906 22.990 > 15 17 Na 0.52204380065403 0.04408760130805 0.06774677996906 22.990 > 17 18 Na 0.52204380065403 0.04408760130805 0.56774677996906 22.990 > 17 19 Na 0.47795619934597 0.95591239869195 0.31774677996906 22.990 > 19 20 Na 0.47795619934597 0.95591239869195 0.81774677996906 22.990 > 19 21 Na 0.47795619934597 0.52204380065403 0.31774677996906 22.990 > 21 22 Na 0.47795619934597 0.52204380065403 0.81774677996906 22.990 > 21 23 Na 0.95591239869195 0.47795619934597 0.06774677996906 22.990 > 23 24 Na 0.95591239869195 0.47795619934597 0.56774677996906 22.990 > 23 25 Mn 0.66666666666667 0.33333333333333 0.37930474547730 54.938 > 25 26 Mn 0.66666666666667 0.33333333333333 0.87930474547730 54.938 > 25 27 Mn 0.33333333333333 0.66666666666667 0.12930474547730 54.938 > 27 28 Mn 0.33333333333333 0.66666666666667 0.62930474547730 54.938 > 27 29 Te 0.66666666666667 0.33333333333333 0.20795199123139 127.600 > 29 30 Te 0.66666666666667 0.33333333333333 0.70795199123139 127.600 > 29 31 Te 0.33333333333333 0.66666666666667 0.45795199123139 127.600 > 31 32 Te 0.33333333333333 0.66666666666667 0.95795199123139 127.600 > 31 33 Te 0.38491095912412 0.19245547956206 0.42818800438749 127.600 > 33 34 Te 0.38491095912412 0.19245547956206 0.92818800438749 127.600 > 33 35 Te 0.19245547956206 0.80754452043794 0.17818800438749 127.600 > 35 36 Te 0.19245547956206 0.80754452043794 0.67818800438749 127.600 > 35 37 Te 0.19245547956206 0.38491095912412 0.17818800438749 127.600 > 37 38 Te 0.19245547956206 0.38491095912412 0.67818800438749 127.600 > 37 39 Te 0.80754452043794 0.61508904087588 0.42818800438749 127.600 > 39 40 Te 0.80754452043794 0.61508904087588 0.92818800438749 127.600 > 39 41 Te 0.80754452043794 0.19245547956206 0.42818800438749 127.600 > 41 42 Te 0.80754452043794 0.19245547956206 0.92818800438749 127.600 > 41 43 Te 0.61508904087588 0.80754452043794 0.17818800438749 127.600 > 43 44 Te 0.61508904087588 0.80754452043794 0.67818800438749 127.600 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 109.1362860 0.0000000 0.0000000 0.0000000 109.1362860 0.0000000 0.0000000 0.0000000 25.0899287 -------------------------- Born effective charges -------------------------- 1 Na 1.1614932 0.0105970 0.4116574 0.0105970 1.1492568 0.2376705 0.3288771 0.1898773 1.0548745 2 Na 1.1614932 -0.0105970 0.4116574 -0.0105970 1.1492568 -0.2376705 0.3288771 -0.1898773 1.0548745 3 Na 1.1431386 0.0000000 0.0000000 0.0000000 1.1676114 0.4753410 0.0000000 0.3797546 1.0548745 4 Na 1.1431386 0.0000000 -0.0000000 0.0000000 1.1676114 -0.4753410 0.0000000 -0.3797546 1.0548745 5 Na 1.1614932 -0.0105970 -0.4116574 -0.0105970 1.1492568 0.2376705 -0.3288771 0.1898773 1.0548745 6 Na 1.1614932 0.0105970 -0.4116574 0.0105970 1.1492568 -0.2376705 -0.3288771 -0.1898773 1.0548745 7 Na 1.1708082 0.2047588 -0.0160795 0.2047588 0.9343731 -0.0092835 -0.0975549 -0.0563233 1.2408626 8 Na 1.1708082 -0.2047588 -0.0160795 -0.2047588 0.9343731 0.0092835 -0.0975549 0.0563233 1.2408626 9 Na 0.8161556 0.0000000 -0.0000000 0.0000000 1.2890257 -0.0185671 0.0000000 -0.1126467 1.2408626 10 Na 0.8161556 0.0000000 0.0000000 0.0000000 1.2890257 0.0185671 0.0000000 0.1126467 1.2408626 11 Na 1.1708082 -0.2047588 0.0160795 -0.2047588 0.9343731 -0.0092835 0.0975549 -0.0563233 1.2408626 12 Na 1.1708082 0.2047588 0.0160795 0.2047588 0.9343731 0.0092835 0.0975549 0.0563233 1.2408626 13 Mn 1.0861366 0.0000000 0.0000000 0.0000000 1.0861366 0.0000000 0.0000000 -0.0000000 -0.5760925 14 Mn 1.0861366 0.0000000 0.0000000 0.0000000 1.0861366 0.0000000 0.0000000 -0.0000000 -0.5760925 15 Te -3.0743866 -0.0000000 0.0000000 0.0000000 -3.0743866 0.0000000 0.0000000 -0.0000000 -1.4550623 16 Te -3.0743866 -0.0000000 0.0000000 0.0000000 -3.0743866 0.0000000 0.0000000 -0.0000000 -1.4550623 17 Te -1.7147103 -0.2935733 -0.2429033 -0.2935733 -1.3757210 -0.1402403 0.0577845 0.0333619 -1.6186855 18 Te -1.7147103 0.2935733 -0.2429033 0.2935733 -1.3757210 0.1402403 0.0577845 -0.0333619 -1.6186855 19 Te -1.2062264 -0.0000000 -0.0000000 0.0000000 -1.8842049 -0.2804806 0.0000000 0.0667238 -1.6186855 20 Te -1.2062264 -0.0000000 0.0000000 0.0000000 -1.8842049 0.2804806 0.0000000 -0.0667238 -1.6186855 21 Te -1.7147103 0.2935733 0.2429033 0.2935733 -1.3757210 -0.1402403 -0.0577845 0.0333619 -1.6186855 22 Te -1.7147103 -0.2935733 0.2429033 -0.2935733 -1.3757210 0.1402403 -0.0577845 -0.0333619 -1.6186855 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (zzz) -0.00000007 (zzz) -0.00000007 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.49, Number of G-points: 295, Lambda: 0.46 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 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 0.959 ( 0.000 -0.000 -0.000) 0.000 0.959 ( 0.000 0.000 -0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 1.407 ( 0.000 0.000 0.000) 0.000 1.407 ( 0.000 0.000 -0.000) 0.000 1.441 ( -0.000 0.000 0.000) 0.000 1.441 ( -0.000 0.000 0.000) 0.000 1.647 ( 0.000 -0.000 -0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.710 ( -0.000 0.000 -0.000) 0.000 1.788 ( 0.000 0.000 -0.000) 0.000 1.788 ( 0.000 0.000 -0.000) 0.000 1.887 ( 0.000 0.000 -0.000) 0.000 1.976 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.331 ( 0.000 0.000 -0.000) 0.000 2.331 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 0.000 -0.000) 0.000 2.727 ( 0.000 0.000 -0.000) 0.000 2.727 ( 0.000 0.000 -0.000) 0.000 2.792 ( 0.000 0.000 -0.000) 0.000 2.792 ( 0.000 -0.000 0.000) 0.000 2.815 ( -0.000 0.000 -0.000) 0.000 2.957 ( -0.000 0.000 -0.000) 0.000 3.457 ( 0.000 -0.000 0.000) 0.000 3.457 ( 0.000 -0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 -0.000) 0.000 3.513 ( -0.000 0.000 0.000) 0.000 3.570 ( 0.000 -0.000 0.000) 0.000 3.579 ( 0.000 0.000 0.000) 0.000 3.589 ( 0.000 -0.000 0.000) 0.000 3.589 ( -0.000 0.000 0.000) 0.000 3.735 ( 0.000 0.000 -0.000) 0.000 3.788 ( -0.000 0.000 -0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 -0.000) 0.000 3.932 ( 0.000 0.000 0.000) 0.000 3.932 ( 0.000 0.000 -0.000) 0.000 4.007 ( -0.000 -0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.249 ( 0.000 0.000 -0.000) 0.000 4.249 ( -0.000 -0.000 -0.000) 0.000 4.403 ( 0.000 -0.000 0.000) 0.000 4.412 ( 0.000 0.000 0.000) 0.000 4.412 ( 0.000 0.000 0.000) 0.000 4.455 ( -0.000 -0.000 -0.000) 0.000 4.455 ( 0.000 0.000 0.000) 0.000 4.513 ( 0.000 -0.000 -0.000) 0.000 5.027 ( 0.000 0.000 -0.000) 0.000 5.624 ( 0.000 0.000 0.000) 0.000 5.719 ( 0.000 0.000 -0.000) 0.000 5.719 ( 0.000 0.000 0.000) 0.000 5.809 ( 0.000 0.000 0.000) 0.000 5.911 ( 0.000 0.000 -0.000) 0.000 5.911 ( -0.000 -0.000 0.000) 0.000 6.946 ( 0.000 0.000 0.000) 0.000 6.946 ( -0.000 -0.000 0.000) 0.000 7.023 ( 0.000 -0.000 -0.000) 0.000 7.106 ( 0.000 0.000 -0.000) 0.000 7.231 ( 0.000 0.000 -0.000) 0.000 7.231 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.254 ( 11.341 6.548 0.000) 13.096 0.312 ( 13.377 7.723 0.000) 15.446 0.654 ( 27.694 15.989 0.000) 31.978 0.970 ( 0.542 0.313 0.000) 0.625 1.058 ( 7.286 4.207 0.000) 8.414 1.170 ( -3.081 -1.779 0.000) 3.557 1.395 ( -0.614 -0.355 0.000) 0.709 1.402 ( 0.184 0.106 0.000) 0.212 1.449 ( 0.806 0.465 0.000) 0.930 1.496 ( 4.543 2.623 0.000) 5.246 1.644 ( -0.777 -0.449 0.000) 0.897 1.687 ( -1.275 -0.736 0.000) 1.472 1.725 ( 1.162 0.671 0.000) 1.341 1.825 ( 2.181 1.259 0.000) 2.518 1.830 ( 2.887 1.667 0.000) 3.334 1.923 ( 3.583 2.069 0.000) 4.138 1.972 ( 0.163 0.094 0.000) 0.188 2.166 ( -2.484 -1.434 0.000) 2.868 2.297 ( -3.487 -2.013 0.000) 4.027 2.298 ( -2.745 -1.585 0.000) 3.170 2.409 ( -1.467 -0.847 0.000) 1.694 2.412 ( -1.387 -0.801 0.000) 1.602 2.687 ( -2.819 -1.628 0.000) 3.255 2.718 ( -0.676 -0.390 0.000) 0.780 2.771 ( -1.886 -1.089 0.000) 2.178 2.782 ( -0.816 -0.471 0.000) 0.943 2.828 ( 1.021 0.589 0.000) 1.179 2.943 ( -1.368 -0.790 0.000) 1.579 3.379 ( -5.344 -3.085 0.000) 6.170 3.429 ( -2.515 -1.452 0.000) 2.904 3.438 ( -1.748 -1.009 0.000) 2.018 3.472 ( -0.646 -0.373 0.000) 0.746 3.502 ( -0.926 -0.535 0.000) 1.069 3.568 ( 0.543 0.313 0.000) 0.627 3.604 ( 1.635 0.944 0.000) 1.888 3.666 ( 4.181 2.414 0.000) 4.828 3.686 ( 4.499 2.598 0.000) 5.195 3.744 ( 1.146 0.662 0.000) 1.323 3.790 ( -0.119 -0.069 0.000) 0.138 3.795 ( 0.589 0.340 0.000) 0.680 3.841 ( 3.942 2.276 0.000) 4.552 3.966 ( 2.897 1.673 0.000) 3.346 3.972 ( -1.752 -1.012 0.000) 2.023 3.989 ( -3.315 -1.914 0.000) 3.828 4.020 ( -0.630 -0.364 0.000) 0.727 4.219 ( -2.612 -1.508 0.000) 3.016 4.274 ( 1.712 0.988 0.000) 1.977 4.372 ( -2.060 -1.189 0.000) 2.378 4.381 ( -2.502 -1.444 0.000) 2.889 4.392 ( -3.218 -1.858 0.000) 3.716 4.427 ( -0.094 -0.054 0.000) 0.108 4.450 ( -0.512 -0.295 0.000) 0.591 4.569 ( 3.470 2.004 0.000) 4.007 4.991 ( -3.039 -1.755 0.000) 3.510 5.639 ( 1.294 0.747 0.000) 1.494 5.706 ( -0.846 -0.489 0.000) 0.977 5.742 ( 1.921 1.109 0.000) 2.218 5.821 ( 0.662 0.382 0.000) 0.764 5.902 ( -0.627 -0.362 0.000) 0.724 5.909 ( -0.731 -0.422 0.000) 0.844 6.965 ( 1.584 0.914 0.000) 1.829 6.965 ( 1.628 0.940 0.000) 1.879 7.028 ( 0.436 0.251 0.000) 0.503 7.101 ( -0.437 -0.252 0.000) 0.505 7.215 ( -1.401 -0.809 0.000) 1.618 7.220 ( -1.310 -0.756 0.000) 1.512 ======================= Grid point 2 (3/28) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 10.049 5.802 0.000) 11.604 0.587 ( 10.792 6.231 0.000) 12.462 0.953 ( -2.609 -1.506 0.000) 3.012 1.003 ( -6.284 -3.628 0.000) 7.256 1.208 ( 15.947 9.207 0.000) 18.414 1.309 ( 13.598 7.851 0.000) 15.702 1.403 ( 1.595 0.921 0.000) 1.842 1.420 ( 1.097 0.633 0.000) 1.267 1.475 ( 1.402 0.809 0.000) 1.619 1.591 ( -3.443 -1.988 0.000) 3.976 1.615 ( 5.237 3.023 0.000) 6.047 1.670 ( -0.622 -0.359 0.000) 0.718 1.752 ( 0.890 0.514 0.000) 1.028 1.864 ( 0.034 0.019 0.000) 0.039 1.884 ( 3.432 1.981 0.000) 3.963 2.006 ( 0.666 0.385 0.000) 0.770 2.021 ( 3.544 2.046 0.000) 4.092 2.080 ( -3.690 -2.130 0.000) 4.260 2.206 ( -3.522 -2.033 0.000) 4.066 2.230 ( -2.157 -1.245 0.000) 2.490 2.345 ( -4.574 -2.641 0.000) 5.282 2.354 ( -3.443 -1.988 0.000) 3.975 2.643 ( -0.649 -0.374 0.000) 0.749 2.704 ( -0.462 -0.267 0.000) 0.533 2.720 ( -2.303 -1.330 0.000) 2.659 2.761 ( -0.922 -0.532 0.000) 1.065 2.854 ( 0.988 0.570 0.000) 1.141 2.897 ( -2.324 -1.342 0.000) 2.683 3.283 ( -2.989 -1.726 0.000) 3.452 3.386 ( -0.991 -0.572 0.000) 1.144 3.401 ( -1.253 -0.724 0.000) 1.447 3.464 ( -0.213 -0.123 0.000) 0.246 3.489 ( 0.397 0.229 0.000) 0.458 3.592 ( 1.273 0.735 0.000) 1.470 3.639 ( 0.728 0.421 0.000) 0.841 3.704 ( -2.572 -1.485 0.000) 2.969 3.734 ( 1.403 0.810 0.000) 1.620 3.773 ( 0.556 0.321 0.000) 0.642 3.780 ( -0.713 -0.412 0.000) 0.823 3.847 ( 4.191 2.420 0.000) 4.839 3.885 ( -2.643 -1.526 0.000) 3.052 3.925 ( -1.689 -0.975 0.000) 1.950 3.963 ( 5.501 3.176 0.000) 6.352 4.046 ( 3.579 2.067 0.000) 4.133 4.057 ( 2.255 1.302 0.000) 2.604 4.138 ( -4.173 -2.409 0.000) 4.818 4.292 ( -0.987 -0.570 0.000) 1.140 4.308 ( -3.744 -2.161 0.000) 4.323 4.312 ( -3.355 -1.937 0.000) 3.874 4.343 ( 0.177 0.102 0.000) 0.204 4.425 ( -0.174 -0.101 0.000) 0.201 4.435 ( -0.672 -0.388 0.000) 0.776 4.653 ( 3.881 2.241 0.000) 4.482 4.904 ( -4.284 -2.473 0.000) 4.947 5.674 ( 1.397 0.807 0.000) 1.613 5.692 ( -0.056 -0.033 0.000) 0.065 5.793 ( 2.311 1.334 0.000) 2.668 5.819 ( -0.970 -0.560 0.000) 1.120 5.886 ( -1.304 -0.753 0.000) 1.506 5.895 ( 0.121 0.070 0.000) 0.140 7.011 ( 2.244 1.296 0.000) 2.591 7.013 ( 2.423 1.399 0.000) 2.798 7.041 ( 0.651 0.376 0.000) 0.751 7.088 ( -0.657 -0.379 0.000) 0.758 7.173 ( -2.210 -1.276 0.000) 2.552 7.181 ( -1.979 -1.143 0.000) 2.286 ======================= Grid point 3 (4/28) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 0.000 0.000 0.000) 0.000 0.749 ( 0.000 0.000 0.000) 0.000 0.883 ( 0.000 0.000 0.000) 0.000 0.884 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.504 ( -0.000 -0.000 0.000) 0.000 1.526 ( 0.000 0.000 0.000) 0.000 1.582 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.756 ( 0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.897 ( -0.000 -0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 2.033 ( -0.000 -0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.261 ( -0.000 -0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.691 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.749 ( -0.000 -0.000 0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 3.249 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.386 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.526 ( -0.000 -0.000 0.000) 0.000 3.589 ( 0.000 0.000 0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 3.677 ( 0.000 0.000 0.000) 0.000 3.748 ( -0.000 -0.000 0.000) 0.000 3.767 ( 0.000 0.000 0.000) 0.000 3.785 ( 0.000 0.000 0.000) 0.000 3.854 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 3.925 ( 0.000 0.000 0.000) 0.000 4.049 ( 0.000 0.000 0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.261 ( -0.000 -0.000 0.000) 0.000 4.269 ( -0.000 -0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 4.427 ( 0.000 0.000 0.000) 0.000 4.715 ( 0.000 0.000 0.000) 0.000 4.836 ( 0.000 0.000 0.000) 0.000 5.680 ( 0.000 0.000 0.000) 0.000 5.708 ( 0.000 0.000 0.000) 0.000 5.800 ( -0.000 -0.000 0.000) 0.000 5.830 ( 0.000 0.000 0.000) 0.000 5.860 ( -0.000 -0.000 0.000) 0.000 5.898 ( 0.000 0.000 0.000) 0.000 7.044 ( 0.000 0.000 0.000) 0.000 7.052 ( 0.000 0.000 0.000) 0.000 7.053 ( -0.000 -0.000 0.000) 0.000 7.077 ( 0.000 0.000 0.000) 0.000 7.137 ( 0.000 0.000 0.000) 0.000 7.151 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/28) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 5.874 10.174 0.000) 11.748 0.536 ( 7.344 12.720 0.000) 14.688 0.976 ( 2.775 4.806 0.000) 5.550 1.058 ( -3.046 -5.275 0.000) 6.091 1.099 ( 11.518 19.949 0.000) 23.035 1.195 ( 2.829 4.900 0.000) 5.659 1.367 ( -0.885 -1.534 0.000) 1.771 1.434 ( 1.775 3.074 0.000) 3.549 1.486 ( 1.718 2.975 0.000) 3.435 1.556 ( 1.824 3.159 0.000) 3.648 1.668 ( -0.653 -1.131 0.000) 1.306 1.671 ( 1.687 2.921 0.000) 3.373 1.733 ( 0.356 0.617 0.000) 0.713 1.808 ( -0.685 -1.187 0.000) 1.371 1.888 ( 0.588 1.018 0.000) 1.176 1.999 ( 3.011 5.215 0.000) 6.021 2.012 ( 2.842 4.922 0.000) 5.683 2.106 ( -2.819 -4.882 0.000) 5.637 2.234 ( -2.533 -4.387 0.000) 5.065 2.236 ( -2.283 -3.954 0.000) 4.566 2.366 ( -2.064 -3.575 0.000) 4.128 2.381 ( -1.538 -2.664 0.000) 3.076 2.654 ( -0.810 -1.403 0.000) 1.620 2.696 ( -0.728 -1.260 0.000) 1.455 2.733 ( -1.575 -2.728 0.000) 3.150 2.764 ( -0.763 -1.322 0.000) 1.526 2.850 ( 0.879 1.522 0.000) 1.758 2.915 ( -1.128 -1.954 0.000) 2.257 3.314 ( -1.718 -2.975 0.000) 3.435 3.369 ( -1.498 -2.595 0.000) 2.997 3.428 ( -1.066 -1.847 0.000) 2.132 3.462 ( -0.133 -0.231 0.000) 0.267 3.485 ( -0.404 -0.699 0.000) 0.808 3.564 ( 0.872 1.511 0.000) 1.744 3.643 ( -1.133 -1.962 0.000) 2.265 3.680 ( 1.244 2.154 0.000) 2.487 3.744 ( 0.018 0.031 0.000) 0.036 3.771 ( 1.969 3.410 0.000) 3.938 3.834 ( 1.956 3.388 0.000) 3.912 3.842 ( 2.386 4.133 0.000) 4.772 3.866 ( -0.465 -0.806 0.000) 0.931 3.930 ( -0.313 -0.542 0.000) 0.626 3.931 ( -1.619 -2.804 0.000) 3.237 4.021 ( 0.718 1.243 0.000) 1.435 4.041 ( 2.484 4.302 0.000) 4.967 4.165 ( -2.297 -3.978 0.000) 4.593 4.297 ( 0.249 0.432 0.000) 0.498 4.332 ( -1.480 -2.563 0.000) 2.960 4.335 ( -1.276 -2.210 0.000) 2.552 4.350 ( -2.016 -3.492 0.000) 4.033 4.383 ( -1.102 -1.908 0.000) 2.204 4.472 ( 0.576 0.998 0.000) 1.152 4.626 ( 2.109 3.653 0.000) 4.218 4.930 ( -2.469 -4.276 0.000) 4.937 5.666 ( 1.129 1.955 0.000) 2.258 5.697 ( -0.192 -0.332 0.000) 0.384 5.771 ( 0.930 1.611 0.000) 1.860 5.828 ( -0.092 -0.160 0.000) 0.185 5.886 ( -0.506 -0.876 0.000) 1.012 5.902 ( -0.222 -0.385 0.000) 0.445 6.998 ( 1.335 2.313 0.000) 2.671 6.999 ( 1.396 2.419 0.000) 2.793 7.037 ( 0.374 0.648 0.000) 0.749 7.092 ( -0.372 -0.645 0.000) 0.744 7.186 ( -1.233 -2.135 0.000) 2.466 7.192 ( -1.183 -2.049 0.000) 2.366 ======================= Grid point 9 (6/28) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 5.065 5.842 0.000) 7.732 0.746 ( 5.465 5.804 0.000) 7.972 0.916 ( -8.396 1.621 0.000) 8.551 1.015 ( -2.985 3.407 0.000) 4.530 1.251 ( 4.864 -4.751 0.000) 6.800 1.341 ( 2.591 -4.218 0.000) 4.950 1.474 ( 7.742 6.879 0.000) 10.356 1.495 ( -0.054 4.346 0.000) 4.346 1.556 ( 2.150 6.019 0.000) 6.391 1.620 ( 2.016 0.178 0.000) 2.024 1.634 ( -2.664 5.168 0.000) 5.814 1.727 ( -0.717 3.384 0.000) 3.459 1.743 ( 0.480 -1.023 0.000) 1.131 1.811 ( 3.986 -2.735 0.000) 4.834 1.897 ( 0.742 -1.036 0.000) 1.274 1.977 ( -5.441 -4.137 0.000) 6.835 2.075 ( -1.453 3.625 0.000) 3.906 2.109 ( 0.412 4.095 0.000) 4.116 2.166 ( 1.126 -1.708 0.000) 2.046 2.192 ( 2.437 -2.258 0.000) 3.322 2.271 ( -3.568 -4.787 0.000) 5.970 2.314 ( -3.063 -1.768 0.000) 3.536 2.643 ( 0.072 0.114 0.000) 0.135 2.670 ( -0.451 -2.271 0.000) 2.315 2.702 ( 0.943 -0.647 0.000) 1.143 2.732 ( -1.102 -1.891 0.000) 2.189 2.873 ( -0.454 0.956 0.000) 1.058 2.881 ( -0.568 -0.164 0.000) 0.591 3.270 ( -1.795 0.416 0.000) 1.842 3.342 ( 1.210 -2.890 0.000) 3.133 3.395 ( -1.049 -0.215 0.000) 1.071 3.471 ( 1.815 -0.122 0.000) 1.819 3.482 ( 0.473 -0.105 0.000) 0.484 3.566 ( -2.279 -5.556 0.000) 6.005 3.619 ( 2.727 2.474 0.000) 3.682 3.687 ( -2.741 -0.026 0.000) 2.741 3.737 ( 0.545 -1.573 0.000) 1.665 3.819 ( -0.764 2.398 0.000) 2.517 3.827 ( -1.253 4.417 0.000) 4.591 3.863 ( -1.957 -1.097 0.000) 2.244 3.908 ( 0.472 1.869 0.000) 1.927 3.926 ( 2.314 4.353 0.000) 4.930 4.000 ( 4.971 0.721 0.000) 5.023 4.045 ( 1.347 -1.636 0.000) 2.119 4.062 ( -3.097 -3.875 0.000) 4.961 4.135 ( 1.516 3.895 0.000) 4.180 4.263 ( -1.022 -1.991 0.000) 2.238 4.273 ( -2.546 -1.976 0.000) 3.223 4.276 ( -2.098 -1.578 0.000) 2.626 4.338 ( 0.946 -0.340 0.000) 1.005 4.361 ( 1.091 -3.012 0.000) 3.203 4.482 ( -0.988 2.068 0.000) 2.292 4.702 ( 2.606 2.889 0.000) 3.891 4.841 ( -2.545 -3.800 0.000) 4.573 5.692 ( -0.551 0.913 0.000) 1.067 5.708 ( 1.059 1.597 0.000) 1.916 5.791 ( 0.320 -0.903 0.000) 0.959 5.815 ( 0.177 -0.991 0.000) 1.007 5.875 ( -0.583 0.362 0.000) 0.686 5.898 ( 0.030 -0.050 0.000) 0.058 7.045 ( 1.027 2.005 0.000) 2.252 7.050 ( 1.206 1.767 0.000) 2.139 7.053 ( 0.778 1.352 0.000) 1.560 7.078 ( -0.414 -0.589 0.000) 0.720 7.139 ( -1.412 -2.130 0.000) 2.556 7.148 ( -1.031 -2.140 0.000) 2.376 ======================= Grid point 15 (7/28) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -2.405 -4.166 0.000) 4.810 0.719 ( 2.405 4.166 0.000) 4.810 1.062 ( -0.284 -0.492 0.000) 0.568 1.062 ( 0.284 0.492 0.000) 0.568 1.108 ( 0.000 0.000 0.000) 0.000 1.295 ( -0.000 -0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.558 ( -1.148 -1.988 0.000) 2.296 1.558 ( 1.148 1.988 0.000) 2.296 1.675 ( 0.000 0.000 0.000) 0.000 1.712 ( -0.591 -1.023 0.000) 1.182 1.712 ( 0.591 1.023 0.000) 1.182 1.728 ( -0.000 -0.000 0.000) 0.000 1.831 ( -0.000 -0.000 0.000) 0.000 1.898 ( -1.220 -2.112 0.000) 2.439 1.898 ( 1.220 2.112 0.000) 2.439 2.136 ( -0.610 -1.057 0.000) 1.221 2.136 ( 0.610 1.057 0.000) 1.221 2.165 ( -0.001 -0.001 0.000) 0.002 2.165 ( 0.001 0.001 0.000) 0.002 2.192 ( -0.000 -0.000 0.000) 0.000 2.296 ( -0.000 -0.000 0.000) 0.000 2.643 ( -0.029 -0.050 0.000) 0.058 2.643 ( 0.029 0.050 0.000) 0.058 2.703 ( -0.439 -0.761 0.000) 0.879 2.703 ( 0.439 0.761 0.000) 0.879 2.881 ( -0.000 -0.000 0.000) 0.000 2.884 ( -0.000 -0.000 0.000) 0.000 3.293 ( -0.938 -1.625 0.000) 1.876 3.293 ( 0.938 1.625 0.000) 1.876 3.394 ( -0.000 -0.000 0.000) 0.000 3.481 ( -1.183 -2.048 0.000) 2.365 3.481 ( 1.182 2.048 0.000) 2.365 3.487 ( -0.000 -0.000 0.000) 0.000 3.683 ( -1.313 -2.274 0.000) 2.626 3.683 ( 1.313 2.274 0.000) 2.626 3.692 ( -0.000 -0.000 0.000) 0.000 3.832 ( -0.460 -0.797 0.000) 0.920 3.832 ( 0.460 0.797 0.000) 0.920 3.943 ( -2.301 -3.985 0.000) 4.601 3.943 ( 2.301 3.985 0.000) 4.601 3.989 ( 0.000 0.000 0.000) 0.000 3.993 ( -0.267 -0.463 0.000) 0.534 3.993 ( 0.267 0.463 0.000) 0.534 4.000 ( 0.000 0.000 0.000) 0.000 4.212 ( -1.818 -3.149 0.000) 3.636 4.212 ( 1.818 3.149 0.000) 3.636 4.251 ( -0.224 -0.388 0.000) 0.448 4.251 ( 0.224 0.388 0.000) 0.448 4.330 ( -0.000 -0.000 0.000) 0.000 4.335 ( -0.000 -0.000 0.000) 0.000 4.503 ( -0.000 -0.000 0.000) 0.000 4.766 ( -1.838 -3.183 0.000) 3.675 4.766 ( 1.838 3.183 0.000) 3.675 5.704 ( -0.000 -0.000 0.000) 0.000 5.732 ( -0.000 -0.000 0.000) 0.000 5.786 ( -0.491 -0.851 0.000) 0.982 5.786 ( 0.491 0.851 0.000) 0.982 5.890 ( -0.370 -0.640 0.000) 0.739 5.890 ( 0.370 0.640 0.000) 0.739 7.064 ( -0.337 -0.583 0.000) 0.673 7.064 ( 0.337 0.583 0.000) 0.673 7.090 ( 0.000 0.000 0.000) 0.000 7.097 ( -0.078 -0.136 0.000) 0.157 7.097 ( 0.078 0.136 0.000) 0.157 7.105 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 43 (8/28) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( 0.000 0.000 12.118) 12.118 0.240 ( 0.000 -0.000 12.118) 12.118 0.464 ( 0.000 -0.000 23.017) 23.017 1.036 ( -0.000 0.000 6.905) 6.905 1.036 ( -0.000 0.000 6.905) 6.905 1.216 ( 0.000 -0.000 0.722) 0.722 1.293 ( 0.000 0.000 -9.662) 9.662 1.293 ( 0.000 0.000 -9.662) 9.662 1.363 ( 0.000 0.000 -7.547) 7.547 1.363 ( -0.000 -0.000 -7.547) 7.547 1.632 ( 0.000 0.000 -6.695) 6.695 1.632 ( 0.000 -0.000 -6.695) 6.695 1.665 ( 0.000 0.000 1.803) 1.803 1.807 ( -0.000 0.000 0.804) 0.804 1.807 ( 0.000 0.000 0.804) 0.804 1.881 ( 0.000 0.000 -0.647) 0.647 1.950 ( 0.000 0.000 -2.381) 2.381 2.146 ( 0.000 0.000 -5.769) 5.769 2.337 ( 0.000 0.000 0.691) 0.691 2.337 ( 0.000 0.000 0.691) 0.691 2.464 ( 0.000 -0.000 2.630) 2.630 2.464 ( 0.000 0.000 2.630) 2.630 2.738 ( 0.000 0.000 1.621) 1.621 2.738 ( 0.000 -0.000 1.621) 1.621 2.833 ( -0.000 0.000 3.627) 3.627 2.833 ( -0.000 -0.000 3.627) 3.627 2.948 ( 0.000 -0.000 -0.222) 0.222 2.980 ( 0.000 0.000 2.019) 2.019 3.428 ( 0.000 -0.000 -4.374) 4.374 3.476 ( 0.000 -0.000 1.656) 1.656 3.476 ( 0.000 0.000 1.656) 1.656 3.499 ( 0.000 0.000 0.820) 0.820 3.499 ( 0.000 0.000 0.820) 0.820 3.587 ( 0.000 0.000 0.868) 0.868 3.606 ( 0.000 0.000 1.850) 1.850 3.606 ( 0.000 0.000 1.850) 1.850 3.664 ( 0.000 0.000 -6.447) 6.447 3.739 ( -0.000 0.000 10.262) 10.262 3.776 ( -0.000 0.000 -1.249) 1.249 3.836 ( 0.000 0.000 4.147) 4.147 3.836 ( 0.000 -0.000 4.147) 4.147 3.927 ( 0.000 0.000 -0.595) 0.595 3.927 ( -0.000 -0.000 -0.595) 0.595 4.073 ( -0.000 0.000 0.253) 0.253 4.140 ( 0.000 0.000 1.606) 1.606 4.251 ( -0.000 0.000 0.277) 0.277 4.251 ( -0.000 0.000 0.277) 0.277 4.410 ( 0.000 -0.000 -0.247) 0.247 4.410 ( 0.000 -0.000 -0.247) 0.247 4.414 ( 0.000 0.000 0.967) 0.967 4.430 ( -0.000 -0.000 -2.508) 2.508 4.430 ( 0.000 0.000 -2.508) 2.508 4.578 ( 0.000 -0.000 0.332) 0.332 4.992 ( 0.000 -0.000 -3.610) 3.610 5.635 ( -0.000 0.000 1.158) 1.158 5.731 ( 0.000 -0.000 1.223) 1.223 5.731 ( 0.000 0.000 1.223) 1.223 5.802 ( 0.000 0.000 -0.733) 0.733 5.903 ( -0.000 -0.000 -0.786) 0.786 5.903 ( -0.000 -0.000 -0.786) 0.786 6.961 ( -0.000 -0.000 1.498) 1.498 6.961 ( 0.000 0.000 1.498) 1.498 7.010 ( -0.000 -0.000 -1.253) 1.253 7.086 ( 0.000 -0.000 -1.960) 1.960 7.218 ( -0.000 -0.000 -1.353) 1.353 7.218 ( 0.000 0.000 -1.353) 1.353 ======================= Grid point 44 (9/28) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( 7.427 4.288 7.709) 11.532 0.392 ( 10.562 6.098 7.265) 14.196 0.781 ( 20.868 12.048 10.657) 26.348 1.036 ( -0.403 -0.233 5.534) 5.554 1.105 ( 4.066 2.348 3.350) 5.768 1.168 ( -2.860 -1.652 -0.243) 3.312 1.295 ( 0.414 0.239 -8.180) 8.194 1.309 ( 2.341 1.351 -6.738) 7.260 1.382 ( 1.509 0.871 -7.029) 7.242 1.424 ( 4.665 2.693 -7.250) 9.031 1.600 ( -2.367 -1.367 -6.867) 7.391 1.656 ( -0.757 -0.437 1.006) 1.333 1.656 ( 1.903 1.099 -5.530) 5.951 1.838 ( 1.688 0.974 0.503) 2.013 1.843 ( 2.401 1.386 0.381) 2.798 1.924 ( 4.172 2.409 -0.190) 4.822 1.951 ( 0.690 0.398 -1.861) 2.025 2.119 ( -2.047 -1.182 -4.999) 5.530 2.304 ( -3.261 -1.882 0.755) 3.840 2.310 ( -2.313 -1.335 1.122) 2.896 2.444 ( -2.074 -1.198 1.987) 3.112 2.445 ( -1.765 -1.019 2.423) 3.166 2.704 ( -2.379 -1.374 2.123) 3.472 2.734 ( -0.267 -0.154 1.999) 2.022 2.792 ( -2.940 -1.698 1.961) 3.921 2.823 ( -0.891 -0.515 3.596) 3.741 2.869 ( -0.083 -0.048 3.953) 3.954 2.970 ( -1.029 -0.594 2.468) 2.740 3.353 ( -3.852 -2.224 -2.231) 4.976 3.425 ( -3.136 -1.811 -0.247) 3.629 3.450 ( -2.130 -1.230 1.153) 2.716 3.481 ( -0.665 -0.384 0.793) 1.104 3.513 ( -0.276 -0.160 0.477) 0.574 3.579 ( 0.657 0.380 1.171) 1.396 3.647 ( 1.673 0.966 1.855) 2.678 3.682 ( 3.995 2.307 1.590) 4.880 3.706 ( 2.613 1.509 -3.254) 4.438 3.746 ( 1.691 0.976 6.609) 6.891 3.783 ( 1.063 0.614 -1.006) 1.587 3.829 ( -0.560 -0.323 3.795) 3.850 3.850 ( 1.546 0.893 2.514) 3.084 3.962 ( 2.898 1.673 -0.514) 3.385 3.972 ( 1.103 0.637 -0.271) 1.302 4.021 ( -4.019 -2.321 2.808) 5.425 4.037 ( -1.848 -1.067 1.684) 2.718 4.223 ( -2.433 -1.405 0.490) 2.852 4.276 ( 1.650 0.952 0.234) 1.919 4.375 ( -2.629 -1.518 -0.831) 3.148 4.378 ( -2.050 -1.184 0.283) 2.384 4.396 ( -2.520 -1.455 0.237) 2.919 4.429 ( -0.246 -0.142 0.131) 0.313 4.429 ( -0.424 -0.245 -1.989) 2.048 4.555 ( 2.289 1.321 -1.112) 2.867 4.955 ( -3.044 -1.757 -3.633) 5.055 5.649 ( 1.173 0.677 1.012) 1.690 5.714 ( -1.051 -0.607 0.796) 1.452 5.752 ( 1.739 1.004 0.997) 2.242 5.818 ( 0.897 0.518 -0.284) 1.073 5.895 ( -0.546 -0.315 -0.674) 0.923 5.901 ( -0.559 -0.322 -0.779) 1.011 6.978 ( 1.429 0.825 1.318) 2.112 6.978 ( 1.468 0.847 1.309) 2.142 7.015 ( 0.401 0.231 -1.299) 1.379 7.081 ( -0.399 -0.230 -1.914) 1.969 7.204 ( -1.263 -0.729 -1.191) 1.883 7.208 ( -1.127 -0.650 -1.243) 1.799 ======================= Grid point 45 (10/28) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 9.225 5.326 2.774) 11.007 0.633 ( 10.114 5.840 4.449) 12.498 0.976 ( -6.745 -3.894 -2.563) 8.199 0.996 ( -3.499 -2.020 3.272) 5.199 1.221 ( 8.805 5.084 -4.730) 11.214 1.259 ( 7.404 4.275 0.088) 8.550 1.321 ( 1.864 1.076 -6.280) 6.638 1.424 ( 2.143 1.237 -6.215) 6.690 1.437 ( 10.380 5.993 2.845) 12.319 1.530 ( 3.855 2.226 -8.747) 9.815 1.538 ( -3.011 -1.739 -6.235) 7.139 1.630 ( -1.483 -0.856 -0.915) 1.942 1.709 ( 2.570 1.484 -2.589) 3.938 1.871 ( 0.273 0.158 0.107) 0.333 1.890 ( 3.213 1.855 0.349) 3.727 2.003 ( 1.835 1.059 -0.689) 2.228 2.031 ( 3.846 2.221 0.414) 4.461 2.058 ( -2.211 -1.276 -2.498) 3.572 2.210 ( -4.090 -2.362 0.707) 4.776 2.253 ( -1.747 -1.008 2.002) 2.842 2.361 ( -5.051 -2.916 0.983) 5.914 2.383 ( -3.743 -2.161 2.001) 4.763 2.662 ( -1.246 -0.719 2.000) 2.464 2.731 ( 0.087 0.050 2.877) 2.879 2.732 ( -1.943 -1.122 1.512) 2.705 2.798 ( -1.116 -0.644 3.438) 3.672 2.890 ( 1.222 0.705 3.486) 3.761 2.931 ( -2.149 -1.241 3.314) 4.140 3.279 ( -2.584 -1.492 -0.543) 3.033 3.376 ( -0.864 -0.499 -1.152) 1.524 3.408 ( -1.371 -0.792 0.706) 1.734 3.470 ( -0.364 -0.210 0.349) 0.547 3.499 ( -0.381 -0.220 0.227) 0.496 3.605 ( 1.347 0.777 1.451) 2.127 3.646 ( -2.244 -1.296 -1.426) 2.958 3.735 ( -0.430 -0.248 2.964) 3.006 3.737 ( 0.930 0.537 0.161) 1.086 3.775 ( 1.209 0.698 2.981) 3.292 3.811 ( -0.951 -0.549 3.243) 3.424 3.851 ( 4.627 2.672 0.521) 5.369 3.885 ( 0.354 0.204 0.814) 0.911 3.947 ( -2.360 -1.363 2.634) 3.790 3.992 ( 3.022 1.745 1.746) 3.902 4.039 ( 3.345 1.931 -0.716) 3.928 4.059 ( 2.260 1.305 0.289) 2.625 4.149 ( -3.749 -2.164 1.114) 4.470 4.293 ( -0.849 -0.490 0.263) 1.015 4.305 ( -3.325 -1.920 -0.838) 3.930 4.322 ( -3.277 -1.892 1.105) 3.942 4.350 ( -0.011 -0.007 0.697) 0.697 4.415 ( -0.704 -0.406 -2.057) 2.212 4.423 ( -0.319 -0.184 -0.225) 0.432 4.627 ( 3.658 2.112 -2.497) 4.907 4.869 ( -4.261 -2.460 -3.599) 6.096 5.681 ( 1.242 0.717 0.637) 1.569 5.696 ( -0.216 -0.124 0.447) 0.512 5.798 ( 2.091 1.207 0.522) 2.470 5.821 ( -0.742 -0.428 0.217) 0.884 5.882 ( -1.151 -0.665 -0.448) 1.403 5.890 ( 0.196 0.113 -0.479) 0.530 7.019 ( 1.899 1.096 0.705) 2.303 7.022 ( 2.188 1.263 0.837) 2.662 7.027 ( 0.709 0.410 -1.263) 1.505 7.070 ( -0.587 -0.339 -1.779) 1.904 7.165 ( -1.994 -1.151 -0.767) 2.427 7.173 ( -1.774 -1.024 -0.806) 2.201 ======================= Grid point 46 (11/28) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 0.000 0.000 2.504) 2.504 0.792 ( 0.000 0.000 4.191) 4.191 0.844 ( -0.000 -0.000 -3.674) 3.674 0.913 ( 0.000 0.000 2.098) 2.098 1.279 ( 0.000 0.000 -11.056) 11.056 1.352 ( 0.000 0.000 -6.318) 6.318 1.371 ( 0.000 0.000 0.299) 0.299 1.470 ( -0.000 -0.000 -7.835) 7.835 1.478 ( 0.000 0.000 -3.058) 3.058 1.575 ( 0.000 0.000 -9.972) 9.972 1.608 ( 0.000 0.000 -2.127) 2.127 1.630 ( 0.000 0.000 1.139) 1.139 1.758 ( 0.000 0.000 0.599) 0.599 1.877 ( 0.000 0.000 0.245) 0.245 1.935 ( -0.000 -0.000 3.242) 3.242 1.948 ( 0.000 0.000 -0.129) 0.129 2.054 ( -0.000 -0.000 1.637) 1.637 2.075 ( 0.000 0.000 -1.246) 1.246 2.183 ( 0.000 0.000 -0.422) 0.422 2.270 ( 0.000 0.000 0.959) 0.959 2.282 ( -0.000 -0.000 1.352) 1.352 2.292 ( 0.000 0.000 2.383) 2.383 2.644 ( 0.000 0.000 0.713) 0.713 2.715 ( 0.000 0.000 2.300) 2.300 2.734 ( 0.000 0.000 3.497) 3.497 2.783 ( 0.000 0.000 3.179) 3.179 2.893 ( 0.000 0.000 4.128) 4.128 2.913 ( 0.000 0.000 3.202) 3.202 3.248 ( 0.000 0.000 -0.317) 0.317 3.372 ( 0.000 0.000 -0.860) 0.860 3.392 ( 0.000 0.000 0.598) 0.598 3.466 ( 0.000 0.000 0.099) 0.099 3.512 ( -0.000 -0.000 -1.534) 1.534 3.582 ( 0.000 0.000 -1.449) 1.449 3.623 ( 0.000 0.000 1.548) 1.548 3.730 ( 0.000 0.000 4.892) 4.892 3.746 ( -0.000 -0.000 -0.186) 0.186 3.795 ( 0.000 0.000 2.085) 2.085 3.797 ( 0.000 0.000 3.051) 3.051 3.883 ( 0.000 0.000 3.304) 3.304 3.919 ( 0.000 0.000 0.950) 0.950 3.930 ( 0.000 0.000 0.506) 0.506 4.052 ( 0.000 0.000 0.150) 0.150 4.053 ( 0.000 0.000 0.253) 0.253 4.089 ( 0.000 0.000 0.497) 0.497 4.120 ( 0.000 0.000 0.590) 0.590 4.254 ( 0.000 0.000 -0.737) 0.737 4.267 ( 0.000 0.000 1.255) 1.255 4.279 ( 0.000 0.000 0.920) 0.920 4.357 ( 0.000 0.000 0.586) 0.586 4.405 ( 0.000 0.000 -2.136) 2.136 4.418 ( 0.000 0.000 -0.417) 0.417 4.688 ( 0.000 0.000 -2.712) 2.712 4.800 ( 0.000 0.000 -3.605) 3.605 5.685 ( 0.000 0.000 0.453) 0.453 5.710 ( 0.000 0.000 0.137) 0.137 5.806 ( -0.000 -0.000 0.611) 0.611 5.832 ( 0.000 0.000 0.159) 0.159 5.859 ( -0.000 -0.000 -0.164) 0.164 5.894 ( 0.000 0.000 -0.394) 0.394 7.035 ( 0.000 0.000 -1.385) 1.385 7.051 ( 0.000 0.000 0.431) 0.431 7.056 ( 0.000 0.000 0.464) 0.464 7.060 ( 0.000 0.000 -1.710) 1.710 7.133 ( 0.000 0.000 -0.414) 0.414 7.146 ( 0.000 0.000 -0.494) 0.494 ======================= Grid point 51 (12/28) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 5.072 8.786 3.428) 10.708 0.585 ( 6.649 11.516 4.655) 14.089 1.034 ( 1.273 2.204 5.376) 5.949 1.053 ( -3.393 -5.877 -0.678) 6.820 1.090 ( 6.051 10.481 -3.539) 12.609 1.204 ( 2.113 3.659 -0.546) 4.260 1.343 ( 3.928 6.803 0.641) 7.881 1.352 ( 1.849 3.203 -5.671) 6.770 1.416 ( 1.501 2.600 -7.353) 7.942 1.499 ( 2.320 4.018 -7.093) 8.476 1.584 ( -0.223 -0.386 -6.479) 6.495 1.648 ( 0.342 0.592 -3.017) 3.094 1.692 ( 1.425 2.469 -0.646) 2.923 1.815 ( -0.770 -1.335 0.140) 1.547 1.892 ( 0.523 0.906 -0.278) 1.082 2.005 ( 3.185 5.517 -0.679) 6.407 2.006 ( 3.108 5.383 0.277) 6.222 2.074 ( -1.947 -3.372 -3.740) 5.399 2.241 ( -2.447 -4.238 0.862) 4.969 2.257 ( -2.153 -3.729 1.935) 4.720 2.394 ( -2.392 -4.142 1.916) 5.153 2.403 ( -1.844 -3.194 1.261) 3.898 2.675 ( -0.723 -1.253 2.504) 2.892 2.712 ( -1.046 -1.812 1.715) 2.706 2.752 ( -1.091 -1.890 2.185) 3.088 2.804 ( -0.759 -1.314 3.574) 3.883 2.883 ( 0.806 1.396 3.445) 3.804 2.949 ( -0.920 -1.593 3.114) 3.616 3.306 ( -1.219 -2.111 -0.881) 2.592 3.365 ( -1.691 -2.928 -0.656) 3.444 3.433 ( -1.096 -1.899 0.504) 2.250 3.463 ( -0.394 -0.683 0.196) 0.813 3.493 ( -0.395 -0.684 0.152) 0.804 3.601 ( 0.927 1.605 3.080) 3.595 3.636 ( -1.747 -3.027 -1.583) 3.836 3.725 ( 1.209 2.094 4.200) 4.846 3.752 ( 1.397 2.420 0.116) 2.797 3.794 ( 1.611 2.790 2.851) 4.302 3.804 ( 0.061 0.106 -0.765) 0.774 3.861 ( 1.245 2.157 0.888) 2.644 3.861 ( 1.561 2.704 2.127) 3.777 3.961 ( -1.498 -2.595 3.053) 4.278 3.967 ( -0.213 -0.369 1.549) 1.606 4.016 ( 0.689 1.193 -0.399) 1.434 4.046 ( 2.131 3.690 0.486) 4.289 4.173 ( -2.105 -3.645 0.858) 4.296 4.299 ( 0.393 0.681 0.257) 0.828 4.337 ( -1.392 -2.411 -0.138) 2.788 4.338 ( -1.390 -2.407 0.150) 2.784 4.356 ( -1.863 -3.228 0.736) 3.799 4.371 ( -1.217 -2.107 -1.067) 2.657 4.461 ( 0.604 1.046 -1.044) 1.597 4.601 ( 1.882 3.260 -2.379) 4.453 4.894 ( -2.452 -4.247 -3.611) 6.090 5.674 ( 1.014 1.755 0.734) 2.156 5.703 ( -0.287 -0.498 0.482) 0.750 5.778 ( 0.822 1.424 0.697) 1.787 5.829 ( 0.029 0.051 0.074) 0.095 5.881 ( -0.416 -0.721 -0.432) 0.938 5.895 ( -0.168 -0.291 -0.614) 0.700 7.008 ( 1.198 2.074 0.987) 2.591 7.009 ( 1.252 2.168 0.954) 2.679 7.023 ( 0.354 0.613 -1.356) 1.529 7.073 ( -0.334 -0.579 -1.822) 1.941 7.177 ( -1.111 -1.923 -0.894) 2.394 7.183 ( -1.059 -1.834 -0.924) 2.310 ======================= Grid point 52 (13/28) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 5.498 5.662 1.728) 8.079 0.772 ( 4.165 3.800 2.299) 6.089 0.926 ( -6.980 3.009 0.720) 7.636 1.016 ( -5.125 3.103 -0.486) 6.011 1.193 ( 4.133 -4.349 -8.985) 10.804 1.262 ( 5.304 -4.781 0.038) 7.141 1.394 ( -0.665 2.964 -7.830) 8.398 1.460 ( 1.921 1.107 -8.784) 9.060 1.517 ( 0.174 3.017 -2.429) 3.877 1.557 ( 1.064 1.543 -8.022) 8.238 1.636 ( 3.782 9.839 1.989) 10.727 1.675 ( 0.089 3.592 -2.634) 4.455 1.732 ( -0.310 1.251 0.364) 1.340 1.818 ( 3.990 -2.881 0.494) 4.946 1.909 ( 1.830 -0.454 0.646) 1.993 1.981 ( -4.138 -3.754 -0.227) 5.592 2.090 ( -0.870 3.709 0.976) 3.933 2.103 ( 0.162 4.424 -0.511) 4.457 2.170 ( 0.000 -1.278 0.281) 1.309 2.215 ( 2.621 -2.697 2.111) 4.313 2.287 ( -3.836 -5.030 1.132) 6.426 2.334 ( -2.756 -1.931 1.284) 3.602 2.652 ( -1.175 -0.319 1.191) 1.703 2.682 ( 0.744 -2.498 1.727) 3.127 2.742 ( 0.919 0.145 3.719) 3.833 2.773 ( -1.174 -1.554 3.710) 4.190 2.910 ( 0.254 1.090 3.477) 3.653 2.918 ( -1.041 -0.139 3.572) 3.723 3.269 ( -1.853 0.444 -0.294) 1.928 3.336 ( 1.307 -2.813 -0.735) 3.188 3.399 ( -0.995 -0.326 0.415) 1.126 3.467 ( 2.151 -0.986 -0.733) 2.477 3.487 ( -0.438 0.353 0.081) 0.568 3.551 ( -1.995 -5.475 -1.705) 6.071 3.651 ( 2.055 2.899 2.825) 4.539 3.722 ( -3.347 -0.265 2.923) 4.452 3.770 ( 0.772 -1.098 3.300) 3.563 3.806 ( 1.005 2.207 0.362) 2.452 3.834 ( -1.703 3.121 1.004) 3.695 3.888 ( -0.962 0.527 2.619) 2.839 3.923 ( 0.939 2.062 1.365) 2.646 3.937 ( 0.825 3.250 1.021) 3.505 4.006 ( 4.002 -0.064 0.556) 4.041 4.043 ( 1.571 -1.307 -0.236) 2.057 4.069 ( -2.424 -3.210 0.725) 4.087 4.142 ( 1.126 3.402 0.685) 3.648 4.268 ( -2.263 -2.040 -0.335) 3.065 4.278 ( -1.303 -1.300 0.985) 2.088 4.287 ( -2.008 -1.345 1.090) 2.651 4.341 ( 1.072 -0.822 0.054) 1.352 4.348 ( 1.056 -2.958 -1.035) 3.307 4.470 ( -1.039 2.081 -1.149) 2.594 4.673 ( 2.621 2.657 -2.909) 4.732 4.806 ( -2.556 -3.745 -3.532) 5.747 5.695 ( -0.520 0.693 0.309) 0.920 5.710 ( 0.866 1.384 0.175) 1.642 5.796 ( 0.430 -0.746 0.537) 1.015 5.818 ( 0.109 -0.884 0.388) 0.971 5.873 ( -0.544 0.423 -0.201) 0.718 5.894 ( 0.087 0.009 -0.410) 0.420 7.035 ( 0.307 0.599 -1.446) 1.595 7.050 ( 1.049 1.584 0.132) 1.905 7.055 ( 1.189 2.030 0.416) 2.389 7.062 ( -0.197 -0.121 -1.310) 1.330 7.135 ( -1.278 -1.916 -0.425) 2.342 7.144 ( -0.927 -1.931 -0.477) 2.194 ======================= Grid point 58 (14/28) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 37 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -2.324 -4.026 1.212) 4.804 0.732 ( 2.324 4.026 1.212) 4.804 1.079 ( -0.183 -0.317 1.896) 1.932 1.079 ( 0.183 0.317 1.897) 1.932 1.118 ( 0.000 0.000 -13.654) 13.654 1.123 ( 0.000 0.000 1.373) 1.373 1.443 ( -1.023 -1.771 -10.180) 10.383 1.443 ( 1.023 1.771 -10.180) 10.383 1.574 ( -0.000 -0.000 -1.298) 1.298 1.579 ( -0.000 -0.000 -10.063) 10.063 1.701 ( -0.809 -1.401 -1.212) 2.021 1.701 ( 0.809 1.401 -1.212) 2.021 1.791 ( -0.000 -0.000 6.193) 6.193 1.825 ( -0.000 -0.000 0.912) 0.912 1.906 ( -0.950 -1.645 0.050) 1.900 1.906 ( 0.950 1.645 0.050) 1.900 2.148 ( -0.049 -0.084 0.134) 0.166 2.148 ( 0.049 0.084 0.134) 0.166 2.177 ( -0.386 -0.668 1.774) 1.935 2.177 ( 0.386 0.668 1.774) 1.935 2.194 ( -0.000 -0.000 0.053) 0.053 2.317 ( -0.000 -0.000 1.259) 1.259 2.651 ( -0.245 -0.424 1.284) 1.374 2.651 ( 0.245 0.424 1.284) 1.374 2.749 ( -0.403 -0.699 4.120) 4.198 2.749 ( 0.403 0.699 4.120) 4.198 2.918 ( -0.000 -0.000 3.588) 3.588 2.922 ( -0.000 -0.000 3.579) 3.579 3.290 ( -0.853 -1.477 -0.436) 1.760 3.290 ( 0.853 1.477 -0.436) 1.760 3.397 ( -0.000 -0.000 0.290) 0.290 3.470 ( -1.077 -1.865 -1.261) 2.496 3.470 ( 1.077 1.865 -1.261) 2.496 3.494 ( -0.000 -0.000 0.249) 0.249 3.714 ( -1.109 -1.921 2.558) 3.386 3.714 ( 1.109 1.921 2.558) 3.386 3.731 ( -0.000 -0.000 4.139) 4.139 3.836 ( -0.706 -1.222 1.079) 1.776 3.836 ( 0.706 1.222 1.079) 1.776 3.954 ( -1.677 -2.905 1.282) 3.591 3.954 ( 1.677 2.905 1.282) 3.591 3.992 ( -0.000 -0.000 0.347) 0.347 4.002 ( -0.000 -0.000 0.200) 0.200 4.002 ( -0.262 -0.453 0.695) 0.870 4.002 ( 0.262 0.454 0.695) 0.870 4.215 ( -1.747 -3.026 0.178) 3.498 4.215 ( 1.747 3.026 0.178) 3.498 4.266 ( -0.246 -0.425 1.481) 1.560 4.266 ( 0.246 0.425 1.481) 1.560 4.313 ( -0.000 -0.000 -1.859) 1.859 4.337 ( -0.000 -0.000 0.223) 0.223 4.492 ( -0.000 -0.000 -1.150) 1.150 4.733 ( -1.761 -3.050 -3.329) 4.846 4.733 ( 1.761 3.050 -3.329) 4.846 5.704 ( -0.000 -0.000 0.053) 0.053 5.730 ( -0.000 -0.000 -0.246) 0.246 5.793 ( -0.443 -0.768 0.736) 1.152 5.793 ( 0.443 0.768 0.736) 1.152 5.887 ( -0.331 -0.573 -0.266) 0.713 5.887 ( 0.331 0.573 -0.266) 0.713 7.047 ( -0.318 -0.551 -1.586) 1.709 7.047 ( 0.318 0.551 -1.586) 1.709 7.090 ( 0.000 0.000 0.071) 0.071 7.097 ( -0.064 -0.111 0.007) 0.128 7.097 ( 0.064 0.111 0.007) 0.128 7.105 ( 0.000 0.000 -0.042) 0.042 ======================= Grid point 86 (15/28) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 0.000 -0.000 10.701) 10.701 0.464 ( 0.000 -0.000 10.701) 10.701 0.874 ( -0.000 -0.000 18.531) 18.531 1.087 ( 0.000 0.000 -8.269) 8.269 1.087 ( 0.000 0.000 -8.269) 8.269 1.115 ( -0.000 0.000 -6.747) 6.747 1.115 ( -0.000 -0.000 -6.747) 6.747 1.238 ( 0.000 -0.000 1.382) 1.382 1.253 ( 0.000 -0.000 1.153) 1.153 1.253 ( 0.000 0.000 1.153) 1.153 1.508 ( -0.000 0.000 -3.995) 3.995 1.508 ( 0.000 0.000 -3.995) 3.995 1.712 ( 0.000 0.000 2.888) 2.888 1.791 ( 0.000 -0.000 -2.663) 2.663 1.791 ( 0.000 0.000 -2.663) 2.663 1.861 ( 0.000 -0.000 -1.459) 1.459 1.897 ( 0.000 -0.000 -2.760) 2.760 2.007 ( -0.000 0.000 -7.669) 7.669 2.358 ( -0.000 -0.000 1.440) 1.440 2.358 ( 0.000 0.000 1.440) 1.440 2.480 ( 0.000 -0.000 -1.097) 1.097 2.480 ( 0.000 -0.000 -1.097) 1.097 2.801 ( -0.000 -0.000 4.413) 4.413 2.801 ( 0.000 0.000 4.413) 4.413 2.901 ( 0.000 -0.000 2.676) 2.676 2.901 ( -0.000 0.000 2.676) 2.676 2.953 ( 0.000 0.000 0.566) 0.566 3.014 ( 0.000 0.000 0.851) 0.851 3.368 ( -0.000 0.000 -1.674) 1.674 3.509 ( -0.000 0.000 1.475) 1.475 3.509 ( 0.000 0.000 1.475) 1.475 3.518 ( 0.000 -0.000 1.002) 1.002 3.518 ( 0.000 0.000 1.002) 1.002 3.523 ( -0.000 -0.000 -7.118) 7.118 3.612 ( 0.000 0.000 1.655) 1.655 3.666 ( 0.000 0.000 4.292) 4.292 3.666 ( 0.000 -0.000 4.292) 4.292 3.742 ( -0.000 0.000 -2.126) 2.126 3.904 ( 0.000 0.000 -1.875) 1.875 3.904 ( 0.000 0.000 -1.875) 1.875 3.911 ( 0.000 0.000 6.294) 6.294 3.943 ( 0.000 0.000 6.577) 6.577 3.943 ( -0.000 0.000 6.577) 6.577 4.063 ( 0.000 0.000 -1.227) 1.227 4.215 ( 0.000 -0.000 6.581) 6.581 4.259 ( -0.000 0.000 0.272) 0.272 4.259 ( -0.000 0.000 0.272) 0.272 4.364 ( 0.000 -0.000 -3.880) 3.880 4.364 ( 0.000 -0.000 -3.880) 3.880 4.399 ( 0.000 0.000 -1.007) 1.007 4.399 ( 0.000 0.000 -1.007) 1.007 4.434 ( 0.000 0.000 0.861) 0.861 4.589 ( 0.000 -0.000 0.929) 0.929 4.891 ( 0.000 -0.000 -6.578) 6.578 5.666 ( -0.000 0.000 1.942) 1.942 5.763 ( 0.000 -0.000 2.032) 2.032 5.763 ( 0.000 0.000 2.032) 2.032 5.781 ( 0.000 0.000 -1.417) 1.417 5.881 ( 0.000 0.000 -1.457) 1.457 5.881 ( 0.000 0.000 -1.457) 1.457 6.983 ( 0.000 -0.000 -1.294) 1.294 7.003 ( -0.000 0.000 2.670) 2.670 7.003 ( 0.000 0.000 2.670) 2.670 7.038 ( 0.000 -0.000 -2.760) 2.760 7.180 ( 0.000 -0.000 -2.476) 2.476 7.180 ( 0.000 0.000 -2.476) 2.476 ======================= Grid point 87 (16/28) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 3.394 1.959 10.543) 11.248 0.554 ( 7.135 4.119 8.553) 11.876 0.947 ( 3.147 1.817 2.536) 4.431 1.064 ( -1.754 -1.012 -4.166) 4.632 1.101 ( 0.747 0.431 -5.104) 5.177 1.142 ( 2.319 1.339 -9.909) 10.264 1.157 ( 2.463 1.422 1.718) 3.323 1.221 ( 3.603 2.080 -4.551) 6.166 1.273 ( 1.101 0.636 -0.101) 1.275 1.328 ( 5.463 3.154 1.779) 6.554 1.478 ( -2.194 -1.267 -3.340) 4.192 1.567 ( 4.568 2.637 -2.141) 5.693 1.683 ( -2.010 -1.161 1.098) 2.568 1.823 ( 2.028 1.171 -2.658) 3.542 1.831 ( 2.241 1.294 -0.984) 2.768 1.908 ( 4.474 2.583 -1.504) 5.381 1.911 ( 1.946 1.124 -2.037) 3.033 1.990 ( -1.265 -0.731 -7.260) 7.406 2.327 ( -2.814 -1.625 1.608) 3.625 2.339 ( -1.652 -0.954 1.793) 2.618 2.451 ( -2.662 -1.537 -1.242) 3.315 2.461 ( -1.711 -0.988 -0.866) 2.157 2.773 ( -2.075 -1.198 4.339) 4.956 2.801 ( 0.077 0.045 4.431) 4.432 2.837 ( -3.758 -2.170 2.256) 4.891 2.892 ( -0.785 -0.453 2.845) 2.986 2.952 ( 0.416 0.240 3.783) 3.814 3.017 ( 0.028 0.016 1.794) 1.794 3.313 ( -2.743 -1.584 -1.420) 3.471 3.401 ( -4.627 -2.672 -2.581) 5.934 3.476 ( -2.609 -1.506 1.345) 3.299 3.496 ( -1.175 -0.679 0.656) 1.507 3.522 ( -0.573 -0.331 0.549) 0.860 3.594 ( 1.530 0.883 -3.567) 3.981 3.613 ( 0.970 0.560 2.212) 2.479 3.721 ( 1.548 0.894 1.380) 2.258 3.735 ( 4.816 2.780 3.999) 6.850 3.764 ( 3.516 2.030 0.078) 4.061 3.873 ( -0.933 -0.539 4.460) 4.588 3.920 ( -0.080 -0.046 3.004) 3.005 3.926 ( -1.360 -0.785 4.096) 4.387 3.952 ( 2.028 1.171 1.644) 2.861 3.958 ( 2.075 1.198 -0.981) 2.589 4.049 ( -0.390 -0.225 1.073) 1.163 4.138 ( -4.212 -2.432 7.941) 9.312 4.239 ( -1.840 -1.063 0.841) 2.286 4.286 ( 1.709 0.987 0.628) 2.071 4.335 ( -2.340 -1.351 -3.375) 4.323 4.363 ( -0.782 -0.452 -1.851) 2.060 4.388 ( -0.968 -0.559 -1.881) 2.189 4.397 ( -1.058 -0.611 -0.547) 1.339 4.429 ( 0.062 0.036 -0.011) 0.073 4.543 ( -1.283 -0.741 0.295) 1.511 4.854 ( -3.069 -1.772 -6.665) 7.549 5.675 ( 0.780 0.450 1.613) 1.847 5.731 ( -1.497 -0.864 0.686) 1.859 5.779 ( 1.269 0.733 1.689) 2.236 5.814 ( 1.437 0.830 -0.021) 1.660 5.876 ( -0.276 -0.159 -1.197) 1.239 5.881 ( -0.235 -0.136 -1.341) 1.368 6.986 ( 0.283 0.163 -1.385) 1.423 7.014 ( 0.950 0.549 2.217) 2.474 7.015 ( 1.025 0.592 2.336) 2.619 7.035 ( -0.218 -0.126 -2.525) 2.537 7.170 ( -0.868 -0.501 -2.174) 2.394 7.173 ( -0.708 -0.409 -2.232) 2.377 ======================= Grid point 88 (17/28) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 5.550 3.204 6.482) 9.115 0.738 ( 8.410 4.855 5.414) 11.118 0.909 ( -5.549 -3.203 -3.807) 7.453 1.011 ( -3.208 -1.852 -1.530) 4.008 1.077 ( -0.380 -0.219 -6.643) 6.657 1.207 ( 3.017 1.742 -10.309) 10.882 1.234 ( 2.246 1.296 -10.304) 10.626 1.285 ( 0.041 0.023 -2.138) 2.138 1.385 ( 6.683 3.858 1.318) 7.828 1.429 ( -1.922 -1.110 -2.944) 3.687 1.507 ( 9.747 5.627 2.316) 11.490 1.628 ( -2.656 -1.534 -0.431) 3.097 1.680 ( 4.767 2.752 -0.202) 5.508 1.853 ( 0.849 0.490 -2.401) 2.593 1.897 ( 3.553 2.051 0.596) 4.145 1.960 ( 0.569 0.329 -3.282) 3.347 2.008 ( 4.437 2.562 -1.706) 5.400 2.023 ( 4.568 2.637 -1.365) 5.448 2.238 ( -4.678 -2.701 1.967) 5.749 2.296 ( -1.505 -0.869 2.318) 2.897 2.361 ( -4.983 -2.877 -1.051) 5.849 2.401 ( -3.522 -2.033 -0.238) 4.073 2.720 ( -2.477 -1.430 3.695) 4.673 2.778 ( -1.305 -0.753 2.662) 3.059 2.808 ( 0.562 0.325 4.479) 4.526 2.870 ( -1.094 -0.631 3.263) 3.499 2.970 ( 1.024 0.591 4.224) 4.387 3.005 ( -1.074 -0.620 3.593) 3.801 3.262 ( -1.996 -1.152 -1.002) 2.513 3.336 ( -0.786 -0.454 -2.862) 3.002 3.425 ( -1.621 -0.936 1.010) 2.127 3.470 ( -1.016 -0.587 -0.331) 1.219 3.494 ( -1.510 -0.872 -0.413) 1.791 3.578 ( -2.596 -1.499 -3.905) 4.923 3.645 ( 1.508 0.871 2.382) 2.951 3.735 ( 0.406 0.234 -0.499) 0.685 3.812 ( 1.201 0.693 3.968) 4.203 3.866 ( -0.444 -0.256 4.319) 4.350 3.871 ( 4.817 2.781 1.713) 5.820 3.900 ( -1.081 -0.624 5.451) 5.592 3.912 ( 1.650 0.953 1.548) 2.455 4.001 ( 1.074 0.620 0.537) 1.351 4.019 ( 3.039 1.754 -1.119) 3.683 4.056 ( -0.550 -0.317 6.137) 6.170 4.079 ( 0.834 0.481 3.120) 3.265 4.181 ( -2.888 -1.668 2.137) 3.961 4.272 ( -2.981 -1.721 -2.816) 4.447 4.304 ( -0.622 -0.359 0.713) 1.013 4.335 ( -1.828 -1.055 -0.175) 2.118 4.362 ( -1.149 -0.663 -3.075) 3.349 4.369 ( -0.229 -0.132 1.284) 1.311 4.418 ( -0.788 -0.455 -0.126) 0.918 4.565 ( 2.595 1.498 -3.525) 4.627 4.769 ( -4.142 -2.391 -6.551) 8.111 5.696 ( 0.731 0.422 0.798) 1.161 5.706 ( -0.506 -0.292 0.503) 0.771 5.812 ( 1.499 0.866 0.909) 1.956 5.828 ( -0.161 -0.093 0.542) 0.573 5.869 ( -0.718 -0.415 -0.787) 1.143 5.877 ( 0.388 0.224 -0.801) 0.918 6.994 ( 0.424 0.245 -1.606) 1.679 7.024 ( -0.318 -0.183 -2.203) 2.234 7.045 ( 1.530 0.883 1.492) 2.312 7.045 ( 1.317 0.760 1.340) 2.027 7.144 ( -1.377 -0.795 -1.388) 2.111 7.151 ( -1.199 -0.692 -1.479) 2.025 ======================= Grid point 89 (18/28) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 0.000 0.000 4.724) 4.724 0.770 ( -0.000 -0.000 -3.002) 3.002 0.900 ( 0.000 0.000 6.527) 6.527 0.913 ( 0.000 0.000 -2.367) 2.367 1.077 ( 0.000 0.000 -8.701) 8.701 1.250 ( -0.000 -0.000 -12.636) 12.636 1.256 ( 0.000 0.000 -13.444) 13.444 1.281 ( 0.000 0.000 -0.989) 0.989 1.405 ( 0.000 0.000 -2.970) 2.970 1.467 ( 0.000 0.000 1.237) 1.237 1.591 ( 0.000 0.000 -0.973) 0.973 1.620 ( 0.000 0.000 -1.517) 1.517 1.765 ( 0.000 0.000 -0.232) 0.232 1.852 ( 0.000 0.000 -2.919) 2.919 1.951 ( 0.000 0.000 0.770) 0.770 1.999 ( 0.000 0.000 2.894) 2.894 2.055 ( 0.000 0.000 -0.470) 0.470 2.072 ( -0.000 -0.000 -0.220) 0.220 2.181 ( 0.000 0.000 0.457) 0.457 2.275 ( 0.000 0.000 -0.611) 0.611 2.302 ( -0.000 -0.000 0.881) 0.881 2.328 ( 0.000 0.000 1.114) 1.114 2.686 ( 0.000 0.000 3.472) 3.472 2.767 ( 0.000 0.000 2.552) 2.552 2.819 ( 0.000 0.000 4.574) 4.574 2.853 ( 0.000 0.000 3.449) 3.449 2.985 ( 0.000 0.000 4.669) 4.669 2.986 ( 0.000 0.000 3.877) 3.877 3.237 ( 0.000 0.000 -0.593) 0.593 3.338 ( 0.000 0.000 -2.631) 2.631 3.407 ( 0.000 0.000 0.849) 0.849 3.458 ( 0.000 0.000 -0.856) 0.856 3.478 ( 0.000 0.000 -1.572) 1.572 3.529 ( 0.000 0.000 -3.271) 3.271 3.665 ( 0.000 0.000 2.374) 2.374 3.740 ( -0.000 -0.000 -0.442) 0.442 3.817 ( 0.000 0.000 3.306) 3.306 3.863 ( 0.000 0.000 3.208) 3.208 3.882 ( 0.000 0.000 5.474) 5.474 3.945 ( 0.000 0.000 1.086) 1.086 3.951 ( 0.000 0.000 2.899) 2.899 3.983 ( 0.000 0.000 5.171) 5.171 4.051 ( 0.000 0.000 -0.417) 0.417 4.070 ( 0.000 0.000 3.110) 3.110 4.102 ( 0.000 0.000 1.156) 1.156 4.147 ( 0.000 0.000 2.255) 2.255 4.226 ( 0.000 0.000 -2.388) 2.388 4.293 ( 0.000 0.000 1.238) 1.238 4.296 ( 0.000 0.000 0.599) 0.599 4.347 ( 0.000 0.000 -3.649) 3.649 4.376 ( 0.000 0.000 1.398) 1.398 4.407 ( 0.000 0.000 -0.599) 0.599 4.616 ( 0.000 0.000 -4.494) 4.494 4.701 ( 0.000 0.000 -6.445) 6.445 5.695 ( 0.000 0.000 0.568) 0.568 5.712 ( 0.000 0.000 0.058) 0.058 5.823 ( 0.000 0.000 1.096) 1.096 5.836 ( 0.000 0.000 0.281) 0.281 5.854 ( -0.000 -0.000 -0.263) 0.263 5.884 ( 0.000 0.000 -0.700) 0.700 7.001 ( 0.000 0.000 -1.772) 1.772 7.019 ( 0.000 0.000 -2.251) 2.251 7.066 ( 0.000 0.000 0.972) 0.972 7.069 ( 0.000 0.000 0.810) 0.810 7.122 ( 0.000 0.000 -0.733) 0.733 7.132 ( 0.000 0.000 -0.913) 0.913 ======================= Grid point 94 (19/28) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 2.515 4.356 7.943) 9.402 0.695 ( 5.088 8.813 5.881) 11.753 0.949 ( -1.013 -1.755 -7.008) 7.295 1.026 ( -2.564 -4.441 -2.239) 5.595 1.113 ( 0.468 0.811 -6.321) 6.391 1.152 ( 1.969 3.410 -1.274) 4.139 1.229 ( 0.320 0.555 -4.068) 4.118 1.246 ( 1.322 2.289 -10.564) 10.890 1.382 ( 1.431 2.479 0.712) 2.950 1.387 ( 3.676 6.367 -1.414) 7.486 1.510 ( 3.857 6.680 1.875) 7.938 1.597 ( 0.694 1.202 -1.519) 2.058 1.710 ( 1.984 3.436 1.373) 4.198 1.800 ( -0.720 -1.247 -1.840) 2.336 1.870 ( 0.681 1.179 -1.589) 2.092 1.965 ( -0.565 -0.978 -6.096) 6.200 1.989 ( 3.581 6.203 -0.917) 7.221 2.002 ( 3.378 5.851 -1.096) 6.844 2.271 ( -2.304 -3.991 2.044) 5.042 2.298 ( -1.684 -2.917 2.223) 4.036 2.403 ( -1.961 -3.396 -1.229) 4.110 2.410 ( -2.429 -4.207 -0.481) 4.882 2.746 ( -0.853 -1.477 4.116) 4.456 2.762 ( -1.835 -3.178 3.050) 4.772 2.816 ( -0.008 -0.013 3.924) 3.924 2.874 ( -0.660 -1.143 3.062) 3.334 2.966 ( 0.691 1.196 4.363) 4.577 3.014 ( -0.279 -0.482 3.062) 3.112 3.283 ( -0.666 -1.153 -1.327) 1.880 3.334 ( -1.826 -3.162 -2.475) 4.412 3.446 ( -1.190 -2.061 0.842) 2.525 3.467 ( -1.167 -2.022 0.230) 2.346 3.492 ( -0.627 -1.085 -0.117) 1.259 3.575 ( -1.731 -2.999 -3.567) 4.971 3.655 ( 1.414 2.450 2.337) 3.669 3.746 ( 0.933 1.616 -0.605) 1.962 3.800 ( 1.574 2.726 3.340) 4.590 3.837 ( 2.373 4.109 3.034) 5.632 3.879 ( 0.890 1.542 4.184) 4.547 3.895 ( -0.543 -0.940 1.946) 2.229 3.925 ( -0.022 -0.037 4.453) 4.453 3.977 ( 1.014 1.756 -0.197) 2.038 3.994 ( 0.962 1.667 -0.766) 2.071 4.064 ( 1.282 2.220 1.882) 3.180 4.077 ( -1.764 -3.055 7.764) 8.528 4.199 ( -1.687 -2.922 1.690) 3.773 4.301 ( -1.205 -2.087 -3.795) 4.495 4.307 ( 0.043 0.075 0.014) 0.087 4.328 ( -0.904 -1.567 -0.089) 1.811 4.365 ( -1.135 -1.966 0.091) 2.272 4.370 ( -1.152 -1.996 0.343) 2.330 4.438 ( 0.353 0.612 -1.167) 1.364 4.545 ( 0.848 1.468 -2.792) 3.266 4.793 ( -2.385 -4.131 -6.608) 8.150 5.692 ( 0.652 1.129 1.015) 1.653 5.713 ( -0.462 -0.799 0.478) 1.039 5.797 ( 0.560 0.970 1.231) 1.664 5.832 ( 0.276 0.477 0.271) 0.614 5.870 ( -0.148 -0.256 -0.690) 0.750 5.879 ( -0.013 -0.022 -1.079) 1.080 6.992 ( 0.249 0.431 -1.545) 1.623 7.026 ( -0.061 -0.105 -1.647) 1.651 7.036 ( 0.885 1.533 1.737) 2.480 7.038 ( 0.660 1.143 0.945) 1.623 7.152 ( -0.762 -1.320 -1.625) 2.227 7.157 ( -0.714 -1.236 -1.690) 2.212 ======================= Grid point 95 (20/28) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 5.106 4.125 3.584) 7.479 0.809 ( -1.461 -1.027 0.816) 1.963 0.894 ( -0.699 1.323 -5.153) 5.366 0.986 ( -0.407 2.470 1.022) 2.704 1.092 ( -4.241 1.693 -4.424) 6.358 1.220 ( 3.136 -1.848 -7.424) 8.269 1.240 ( 2.313 -0.626 -7.923) 8.277 1.272 ( 0.313 -0.238 -7.165) 7.175 1.393 ( 1.366 -3.109 -1.977) 3.929 1.442 ( -1.209 3.542 -4.636) 5.958 1.639 ( 2.312 2.223 -1.349) 3.480 1.674 ( -1.168 7.257 0.165) 7.352 1.751 ( 0.127 4.310 0.934) 4.411 1.821 ( 3.268 -0.739 -0.666) 3.416 1.910 ( 3.509 -0.298 -0.273) 3.532 1.961 ( 1.587 -0.972 -1.036) 2.130 2.093 ( 0.517 4.481 -0.321) 4.522 2.100 ( 0.690 4.454 -0.198) 4.512 2.189 ( -2.166 -1.618 1.721) 3.205 2.256 ( 1.121 -3.089 1.878) 3.785 2.298 ( -3.848 -4.320 -0.131) 5.786 2.342 ( -1.740 -2.715 -0.538) 3.269 2.699 ( -1.822 -0.653 3.434) 3.942 2.736 ( 1.026 -2.457 3.289) 4.232 2.825 ( 0.697 0.710 4.209) 4.325 2.850 ( -0.932 -1.061 3.632) 3.896 2.990 ( 0.331 1.207 4.227) 4.409 3.000 ( -0.837 0.027 4.220) 4.302 3.257 ( -1.723 0.555 -0.856) 2.002 3.309 ( 1.351 -2.085 -2.012) 3.197 3.410 ( -0.864 -0.627 0.663) 1.257 3.446 ( 1.286 -1.936 -1.044) 2.548 3.476 ( -1.037 0.149 -1.104) 1.522 3.503 ( -1.163 -4.516 -2.738) 5.408 3.701 ( 0.718 3.350 1.969) 3.952 3.749 ( -1.907 0.541 0.078) 1.984 3.840 ( 0.953 1.431 2.848) 3.326 3.861 ( -0.154 0.251 2.869) 2.884 3.886 ( -0.767 -0.239 5.025) 5.089 3.937 ( 1.370 3.426 2.051) 4.222 3.960 ( 1.060 3.118 1.940) 3.822 3.990 ( -0.412 -0.509 3.188) 3.255 4.025 ( 2.385 -0.691 1.351) 2.827 4.051 ( 1.118 -0.881 3.440) 3.723 4.090 ( -1.038 -1.680 1.603) 2.543 4.162 ( 0.236 1.509 1.460) 2.113 4.246 ( -2.721 -0.926 -2.262) 3.658 4.286 ( 0.369 -2.322 -1.578) 2.832 4.308 ( -1.105 -0.493 1.199) 1.703 4.324 ( -0.804 -1.954 0.343) 2.141 4.359 ( 1.077 -1.074 1.189) 1.931 4.441 ( -1.094 1.714 -1.774) 2.698 4.596 ( 2.536 1.837 -4.758) 5.696 4.708 ( -2.540 -3.544 -6.338) 7.693 5.702 ( -0.425 0.267 0.374) 0.626 5.713 ( 0.424 0.802 0.088) 0.911 5.811 ( 0.602 -0.403 0.977) 1.216 5.828 ( -0.019 -0.655 0.591) 0.882 5.868 ( -0.442 0.587 -0.306) 0.796 5.883 ( 0.232 0.168 -0.690) 0.747 7.001 ( 0.234 0.418 -1.779) 1.842 7.018 ( -0.217 -0.397 -2.225) 2.271 7.066 ( 0.716 1.336 0.928) 1.778 7.069 ( 0.910 1.499 0.830) 1.939 7.123 ( -0.895 -1.309 -0.759) 1.758 7.130 ( -0.628 -1.342 -0.882) 1.724 ======================= Grid point 101 (21/28) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 37 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( -1.732 -3.000 1.958) 3.980 0.764 ( 1.732 3.000 1.958) 3.980 0.868 ( -0.000 -0.000 -10.194) 10.194 1.114 ( -1.933 -3.348 -1.027) 4.000 1.114 ( 1.933 3.348 -1.027) 4.000 1.135 ( 0.000 0.000 -2.443) 2.443 1.249 ( -0.556 -0.964 -5.920) 6.024 1.249 ( 0.556 0.964 -5.920) 6.024 1.352 ( -0.000 -0.000 -9.617) 9.617 1.508 ( -0.000 -0.000 -4.665) 4.665 1.668 ( -0.914 -1.583 -2.137) 2.812 1.668 ( 0.914 1.583 -2.137) 2.812 1.870 ( -0.000 -0.000 3.197) 3.197 1.879 ( -0.453 -0.785 -2.652) 2.803 1.879 ( 0.453 0.785 -2.652) 2.803 1.912 ( 0.000 0.000 5.117) 5.117 2.150 ( -0.084 -0.146 0.239) 0.293 2.150 ( 0.084 0.146 0.239) 0.293 2.194 ( 0.000 0.000 0.227) 0.227 2.212 ( -0.295 -0.510 1.403) 1.521 2.212 ( 0.295 0.510 1.403) 1.521 2.319 ( -0.000 -0.000 -1.203) 1.203 2.701 ( -0.497 -0.860 3.448) 3.588 2.701 ( 0.497 0.860 3.448) 3.588 2.835 ( -0.269 -0.466 4.114) 4.149 2.835 ( 0.269 0.466 4.114) 4.149 3.001 ( -0.000 -0.000 4.313) 4.313 3.004 ( -0.000 -0.000 4.316) 4.316 3.274 ( -0.609 -1.056 -1.119) 1.655 3.274 ( 0.609 1.056 -1.119) 1.655 3.405 ( -0.000 -0.000 0.630) 0.630 3.436 ( -0.730 -1.264 -1.907) 2.402 3.436 ( 0.730 1.264 -1.907) 2.402 3.484 ( -0.000 -0.000 -1.287) 1.287 3.746 ( -0.537 -0.931 0.643) 1.252 3.746 ( 0.537 0.931 0.643) 1.252 3.847 ( -0.000 -0.000 7.302) 7.302 3.876 ( -0.254 -0.440 1.685) 1.760 3.876 ( 0.254 0.440 1.685) 1.760 4.004 ( -0.000 -0.000 0.937) 0.937 4.007 ( -0.000 -0.000 0.206) 0.206 4.007 ( -0.133 -0.231 3.000) 3.012 4.007 ( 0.133 0.231 3.000) 3.012 4.025 ( -1.059 -1.835 3.483) 4.077 4.025 ( 1.059 1.835 3.483) 4.077 4.216 ( -1.374 -2.380 -0.081) 2.749 4.216 ( 1.374 2.380 -0.081) 2.749 4.256 ( -0.000 -0.000 -4.026) 4.026 4.302 ( -0.217 -0.376 2.012) 2.058 4.302 ( 0.217 0.376 2.012) 2.058 4.346 ( -0.000 -0.000 0.824) 0.824 4.460 ( -0.000 -0.000 -2.073) 2.073 4.642 ( -1.501 -2.600 -5.823) 6.552 4.642 ( 1.501 2.599 -5.823) 6.552 5.706 ( -0.000 -0.000 0.139) 0.139 5.723 ( -0.000 -0.000 -0.377) 0.377 5.812 ( -0.311 -0.539 1.039) 1.211 5.812 ( 0.311 0.539 1.039) 1.211 5.880 ( -0.222 -0.385 -0.436) 0.622 5.880 ( 0.222 0.385 -0.436) 0.622 7.010 ( -0.234 -0.405 -2.011) 2.064 7.010 ( 0.234 0.405 -2.011) 2.064 7.093 ( 0.000 0.000 0.162) 0.162 7.097 ( -0.043 -0.075 0.029) 0.091 7.097 ( 0.043 0.075 0.029) 0.091 7.104 ( 0.000 0.000 -0.110) 0.110 ======================= Grid point 129 (22/28) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.000 0.000 9.459) 9.459 0.654 ( 0.000 0.000 9.459) 9.459 0.860 ( 0.000 0.000 -11.976) 11.976 0.860 ( 0.000 0.000 -11.976) 11.976 1.081 ( 0.000 0.000 3.333) 3.333 1.081 ( 0.000 -0.000 3.333) 3.333 1.156 ( -0.000 0.000 9.789) 9.789 1.199 ( -0.000 0.000 -6.919) 6.919 1.199 ( 0.000 0.000 -6.919) 6.919 1.252 ( -0.000 -0.000 -0.908) 0.908 1.562 ( 0.000 0.000 7.416) 7.416 1.562 ( 0.000 0.000 7.416) 7.416 1.703 ( 0.000 -0.000 -6.232) 6.232 1.703 ( -0.000 0.000 -6.232) 6.232 1.771 ( 0.000 -0.000 2.993) 2.993 1.824 ( 0.000 0.000 -2.362) 2.362 1.856 ( 0.000 0.000 -0.992) 0.992 1.884 ( 0.000 -0.000 -4.212) 4.212 2.394 ( -0.000 0.000 2.204) 2.204 2.394 ( 0.000 -0.000 2.204) 2.204 2.440 ( 0.000 -0.000 -2.479) 2.479 2.440 ( 0.000 0.000 -2.479) 2.479 2.882 ( 0.000 0.000 3.433) 3.433 2.882 ( 0.000 0.000 3.433) 3.433 2.923 ( 0.000 0.000 -0.563) 0.563 2.923 ( -0.000 0.000 -0.563) 0.563 2.969 ( 0.000 0.000 1.284) 1.284 3.003 ( -0.000 0.000 -1.726) 1.726 3.365 ( -0.000 0.000 1.268) 1.268 3.414 ( -0.000 0.000 -3.893) 3.893 3.529 ( 0.000 0.000 0.609) 0.609 3.529 ( 0.000 0.000 0.609) 0.609 3.532 ( 0.000 0.000 0.327) 0.327 3.532 ( 0.000 0.000 0.327) 0.327 3.650 ( 0.000 -0.000 2.238) 2.238 3.697 ( -0.000 0.000 -2.445) 2.445 3.761 ( 0.000 -0.000 5.057) 5.057 3.761 ( 0.000 -0.000 5.057) 5.057 3.849 ( 0.000 0.000 -3.797) 3.797 3.849 ( 0.000 0.000 -3.797) 3.797 3.988 ( 0.000 0.000 2.490) 2.490 4.030 ( -0.000 0.000 -2.028) 2.028 4.080 ( -0.000 -0.000 7.252) 7.252 4.080 ( 0.000 0.000 7.252) 7.252 4.211 ( 0.000 -0.000 -5.681) 5.681 4.211 ( 0.000 -0.000 -5.681) 5.681 4.334 ( 0.000 0.000 1.251) 1.251 4.334 ( 0.000 0.000 1.251) 1.251 4.362 ( 0.000 0.000 6.689) 6.689 4.370 ( -0.000 0.000 -1.926) 1.926 4.370 ( 0.000 -0.000 -1.926) 1.926 4.435 ( -0.000 -0.000 -1.181) 1.181 4.629 ( 0.000 -0.000 3.858) 3.858 4.748 ( 0.000 0.000 -7.614) 7.614 5.707 ( 0.000 -0.000 2.186) 2.186 5.748 ( -0.000 0.000 -1.955) 1.955 5.806 ( 0.000 0.000 2.236) 2.236 5.806 ( 0.000 0.000 2.236) 2.236 5.847 ( -0.000 0.000 -1.970) 1.970 5.847 ( 0.000 0.000 -1.970) 1.970 6.969 ( 0.000 -0.000 0.105) 0.105 6.990 ( 0.000 0.000 -1.928) 1.928 7.061 ( -0.000 0.000 3.257) 3.257 7.061 ( -0.000 0.000 3.257) 3.257 7.125 ( 0.000 0.000 -3.166) 3.166 7.125 ( -0.000 0.000 -3.166) 3.166 ======================= Grid point 130 (23/28) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 2.943 1.699 8.923) 9.548 0.711 ( 4.533 2.617 8.000) 9.561 0.895 ( 1.846 1.066 -11.028) 11.232 0.895 ( 2.798 1.616 -11.157) 11.615 0.985 ( -4.184 -2.415 4.014) 6.281 1.072 ( -0.513 -0.296 3.693) 3.740 1.106 ( -4.941 -2.852 -6.458) 8.617 1.196 ( -0.205 -0.118 -7.293) 7.297 1.297 ( 8.500 4.907 5.919) 11.461 1.353 ( 6.330 3.655 -0.317) 7.317 1.541 ( -1.923 -1.110 7.053) 7.395 1.611 ( 3.843 2.219 5.649) 7.184 1.661 ( -2.912 -1.681 -4.112) 5.311 1.735 ( 2.069 1.194 -6.182) 6.628 1.829 ( 3.809 2.199 1.319) 4.592 1.869 ( 4.123 2.380 -2.337) 5.303 1.877 ( 2.420 1.397 -1.216) 3.047 1.885 ( 0.701 0.405 -2.698) 2.817 2.365 ( -2.570 -1.484 2.253) 3.726 2.379 ( -1.279 -0.738 2.342) 2.769 2.412 ( -2.589 -1.495 -2.422) 3.848 2.426 ( -1.331 -0.769 -2.349) 2.807 2.844 ( -2.601 -1.502 2.558) 3.945 2.865 ( -3.176 -1.834 0.356) 3.685 2.881 ( -0.062 -0.036 3.290) 3.291 2.918 ( -0.405 -0.234 -0.337) 0.577 3.004 ( 1.755 1.013 1.728) 2.663 3.028 ( 1.566 0.904 -0.636) 1.916 3.308 ( -3.339 -1.928 0.876) 3.954 3.343 ( -4.167 -2.406 -2.690) 5.513 3.498 ( -2.506 -1.447 0.772) 2.995 3.504 ( -1.911 -1.103 0.079) 2.208 3.535 ( -0.731 -0.422 0.770) 1.143 3.553 ( 0.220 0.127 -1.159) 1.186 3.658 ( 0.966 0.558 2.304) 2.559 3.701 ( 0.471 0.272 -2.089) 2.159 3.817 ( 4.109 2.372 3.903) 6.143 3.819 ( 4.315 2.491 4.305) 6.584 3.889 ( 2.999 1.731 -3.167) 4.692 3.890 ( 2.728 1.575 -2.470) 4.003 3.950 ( -1.989 -1.149 1.108) 2.550 3.969 ( -3.128 -1.806 -0.325) 3.626 4.070 ( -0.837 -0.483 7.118) 7.184 4.116 ( 1.688 0.975 5.823) 6.141 4.200 ( -0.976 -0.563 -5.631) 5.743 4.227 ( 0.020 0.012 -3.793) 3.793 4.303 ( -1.237 -0.714 3.836) 4.094 4.308 ( -2.184 -1.261 1.595) 2.984 4.350 ( -1.698 -0.980 -2.214) 2.957 4.355 ( -1.236 -0.714 -0.416) 1.487 4.382 ( 0.961 0.555 1.434) 1.813 4.424 ( -0.430 -0.248 -1.008) 1.124 4.581 ( -3.141 -1.814 4.154) 5.515 4.707 ( -3.161 -1.825 -7.902) 8.704 5.708 ( 0.045 0.026 1.580) 1.581 5.732 ( -1.033 -0.596 -0.726) 1.396 5.815 ( 0.694 0.401 1.902) 2.064 5.824 ( 1.139 0.657 1.085) 1.705 5.850 ( 0.269 0.156 -1.451) 1.484 5.850 ( 0.173 0.100 -1.727) 1.739 6.970 ( 0.097 0.056 -0.022) 0.114 6.988 ( -0.125 -0.072 -1.794) 1.800 7.066 ( 0.398 0.230 2.853) 2.890 7.067 ( 0.466 0.269 2.889) 2.939 7.122 ( -0.279 -0.161 -2.776) 2.794 7.124 ( -0.155 -0.089 -2.828) 2.834 ======================= Grid point 131 (24/28) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 1.444 0.834 7.471) 7.655 0.825 ( 4.829 2.788 4.600) 7.229 0.874 ( -2.740 -1.582 -0.833) 3.271 0.956 ( 0.288 0.166 -5.376) 5.386 0.959 ( 2.172 1.254 -8.260) 8.632 1.016 ( -2.572 -1.485 -8.278) 8.795 1.071 ( 0.561 0.324 3.551) 3.610 1.197 ( 0.409 0.236 -7.074) 7.090 1.459 ( 5.155 2.976 4.130) 7.245 1.482 ( -2.910 -1.680 5.988) 6.867 1.516 ( 6.433 3.714 -1.378) 7.555 1.587 ( -3.282 -1.895 -4.019) 5.524 1.700 ( 3.575 2.064 2.239) 4.696 1.772 ( 1.421 0.820 -4.892) 5.160 1.925 ( 4.370 2.523 2.402) 5.589 1.941 ( 4.609 2.661 1.210) 5.458 1.976 ( 5.500 3.176 -1.835) 6.611 1.980 ( 4.793 2.767 -2.824) 6.214 2.281 ( -4.653 -2.686 2.397) 5.883 2.327 ( -4.652 -2.686 -2.247) 5.823 2.341 ( -1.813 -1.047 2.261) 3.081 2.380 ( -2.588 -1.494 -1.703) 3.440 2.786 ( -2.257 -1.303 2.661) 3.725 2.811 ( -1.540 -0.889 0.314) 1.806 2.883 ( 0.279 0.161 2.805) 2.824 2.907 ( -0.457 -0.264 0.386) 0.654 3.037 ( 1.041 0.601 2.323) 2.616 3.052 ( 0.411 0.237 0.931) 1.044 3.252 ( -1.567 -0.905 0.319) 1.837 3.280 ( -0.909 -0.525 -2.459) 2.674 3.445 ( -1.844 -1.064 0.923) 2.320 3.460 ( -1.701 -0.982 -0.662) 2.072 3.494 ( -2.443 -1.411 0.579) 2.880 3.519 ( -2.682 -1.549 -2.116) 3.751 3.687 ( 1.336 0.771 1.867) 2.422 3.717 ( 0.791 0.457 -1.243) 1.542 3.872 ( -0.401 -0.231 2.230) 2.278 3.899 ( -1.401 -0.809 -0.432) 1.675 3.914 ( 4.001 2.310 2.477) 5.243 3.954 ( 3.663 2.115 2.284) 4.807 3.957 ( 2.372 1.369 -1.280) 3.023 3.990 ( 2.850 1.646 -1.370) 3.565 4.053 ( -0.245 -0.141 5.899) 5.906 4.143 ( 0.743 0.429 4.900) 4.974 4.173 ( -1.263 -0.729 -5.275) 5.473 4.191 ( -1.859 -1.073 2.713) 3.459 4.246 ( -2.973 -1.717 2.459) 4.223 4.303 ( -2.182 -1.260 -3.016) 3.930 4.304 ( 0.085 0.049 -0.205) 0.228 4.325 ( -0.838 -0.484 -0.794) 1.251 4.399 ( 0.488 0.282 1.703) 1.794 4.418 ( -0.497 -0.287 -0.188) 0.603 4.527 ( -1.047 -0.605 1.171) 1.683 4.626 ( -3.673 -2.120 -7.492) 8.609 5.709 ( -0.005 -0.003 0.467) 0.467 5.713 ( -0.506 -0.292 0.082) 0.590 5.832 ( 0.715 0.413 1.061) 1.344 5.842 ( 0.392 0.226 0.855) 0.967 5.852 ( -0.068 -0.039 -0.995) 0.998 5.860 ( 0.545 0.314 -0.935) 1.127 6.974 ( 0.161 0.093 -0.338) 0.386 6.985 ( -0.154 -0.089 -1.472) 1.483 7.077 ( 0.580 0.335 1.817) 1.936 7.079 ( 0.567 0.327 1.939) 2.046 7.113 ( -0.461 -0.266 -1.765) 1.843 7.117 ( -0.366 -0.212 -1.895) 1.942 ======================= Grid point 132 (25/28) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 0.000 0.000 4.023) 4.023 0.831 ( 0.000 0.000 2.654) 2.654 0.888 ( 0.000 0.000 1.596) 1.596 0.956 ( 0.000 0.000 -4.001) 4.001 0.980 ( 0.000 0.000 -4.437) 4.437 0.992 ( 0.000 0.000 -11.006) 11.006 1.084 ( 0.000 0.000 2.444) 2.444 1.206 ( 0.000 0.000 -6.601) 6.601 1.442 ( 0.000 0.000 5.353) 5.353 1.521 ( 0.000 0.000 3.326) 3.326 1.542 ( 0.000 0.000 -4.153) 4.153 1.580 ( 0.000 0.000 -2.583) 2.583 1.759 ( -0.000 -0.000 0.175) 0.175 1.788 ( 0.000 0.000 -2.861) 2.861 1.985 ( 0.000 0.000 2.671) 2.671 2.038 ( 0.000 0.000 1.212) 1.212 2.042 ( -0.000 -0.000 -2.671) 2.671 2.051 ( 0.000 0.000 -0.243) 0.243 2.206 ( 0.000 0.000 1.954) 1.954 2.247 ( 0.000 0.000 -2.049) 2.049 2.321 ( -0.000 -0.000 1.005) 1.005 2.336 ( 0.000 0.000 -0.302) 0.302 2.758 ( 0.000 0.000 3.264) 3.264 2.794 ( 0.000 0.000 -0.171) 0.171 2.889 ( 0.000 0.000 2.251) 2.251 2.900 ( 0.000 0.000 1.110) 1.110 3.048 ( 0.000 0.000 2.112) 2.112 3.053 ( 0.000 0.000 1.811) 1.811 3.238 ( 0.000 0.000 1.014) 1.014 3.279 ( 0.000 0.000 -2.995) 2.995 3.423 ( 0.000 0.000 0.790) 0.790 3.439 ( 0.000 0.000 -0.905) 0.905 3.460 ( 0.000 0.000 -0.115) 0.115 3.477 ( 0.000 0.000 -1.864) 1.864 3.704 ( 0.000 0.000 1.596) 1.596 3.728 ( -0.000 -0.000 -0.877) 0.877 3.863 ( 0.000 0.000 1.717) 1.717 3.885 ( 0.000 0.000 -0.391) 0.391 3.970 ( 0.000 0.000 1.326) 1.326 3.976 ( 0.000 0.000 2.214) 2.214 4.009 ( -0.000 -0.000 1.714) 1.714 4.020 ( 0.000 0.000 0.176) 0.176 4.060 ( 0.000 0.000 3.011) 3.011 4.151 ( 0.000 0.000 3.609) 3.609 4.155 ( 0.000 0.000 -4.925) 4.925 4.174 ( 0.000 0.000 3.442) 3.442 4.203 ( 0.000 0.000 3.388) 3.388 4.273 ( 0.000 0.000 -3.787) 3.787 4.303 ( -0.000 -0.000 0.645) 0.645 4.312 ( 0.000 0.000 0.457) 0.457 4.405 ( 0.000 0.000 0.769) 0.769 4.407 ( -0.000 -0.000 1.406) 1.406 4.533 ( -0.000 -0.000 -2.987) 2.987 4.567 ( 0.000 0.000 -6.271) 6.271 5.705 ( 0.000 0.000 0.426) 0.426 5.711 ( 0.000 0.000 -0.188) 0.188 5.842 ( 0.000 0.000 0.331) 0.331 5.846 ( 0.000 0.000 1.203) 1.203 5.849 ( 0.000 0.000 -0.315) 0.315 5.867 ( 0.000 0.000 -0.981) 0.981 6.976 ( -0.000 -0.000 -0.579) 0.579 6.982 ( 0.000 0.000 -1.231) 1.231 7.087 ( 0.000 0.000 0.963) 0.963 7.088 ( 0.000 0.000 1.223) 1.223 7.105 ( 0.000 0.000 -0.923) 0.923 7.111 ( 0.000 0.000 -1.186) 1.186 ======================= Grid point 137 (26/28) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 0.831 1.440 8.352) 8.516 0.796 ( 2.860 4.953 5.090) 7.656 0.892 ( -1.835 -3.179 0.245) 3.679 0.917 ( 0.240 0.415 -9.373) 9.385 0.968 ( 1.608 2.786 -7.516) 8.175 1.025 ( -2.184 -3.783 -6.401) 7.750 1.103 ( 1.470 2.546 2.284) 3.723 1.210 ( 0.973 1.685 -5.757) 6.077 1.394 ( 1.095 1.896 3.650) 4.257 1.420 ( 1.191 2.063 1.252) 2.691 1.582 ( 3.021 5.233 2.776) 6.650 1.596 ( -0.034 -0.059 0.767) 0.770 1.716 ( 2.230 3.863 -0.519) 4.491 1.743 ( 0.322 0.558 -3.383) 3.444 1.856 ( 1.037 1.795 0.411) 2.113 1.878 ( 0.724 1.255 -2.240) 2.668 1.973 ( 3.943 6.829 -0.539) 7.904 1.978 ( 3.778 6.544 -1.077) 7.632 2.316 ( -2.064 -3.574 2.454) 4.802 2.341 ( -1.742 -3.017 1.990) 4.012 2.366 ( -1.845 -3.196 -2.150) 4.271 2.384 ( -1.986 -3.440 -1.857) 4.385 2.808 ( -1.169 -2.024 1.809) 2.956 2.810 ( -1.616 -2.800 1.486) 3.558 2.883 ( 0.068 0.118 2.600) 2.604 2.908 ( -0.319 -0.552 0.222) 0.675 3.033 ( 0.921 1.595 2.291) 2.939 3.051 ( 0.639 1.107 0.478) 1.365 3.267 ( -0.915 -1.585 -0.061) 1.832 3.285 ( -1.468 -2.542 -1.991) 3.547 3.463 ( -1.293 -2.240 0.718) 2.684 3.471 ( -1.362 -2.359 -0.036) 2.724 3.495 ( -1.441 -2.496 0.624) 2.949 3.521 ( -1.775 -3.075 -2.013) 4.082 3.694 ( 1.315 2.278 1.798) 3.186 3.726 ( 0.958 1.660 -1.407) 2.378 3.861 ( 0.788 1.365 2.793) 3.207 3.892 ( 1.550 2.685 1.055) 3.275 3.911 ( 0.191 0.331 0.977) 1.049 3.930 ( 1.239 2.146 1.738) 3.027 3.954 ( 1.385 2.398 -1.961) 3.393 3.961 ( 1.695 2.935 -1.416) 3.673 4.054 ( -0.521 -0.903 6.805) 6.884 4.138 ( 0.585 1.013 5.152) 5.283 4.183 ( -0.629 -1.089 -5.392) 5.537 4.203 ( -1.308 -2.266 1.947) 3.262 4.258 ( -1.900 -3.291 1.507) 4.088 4.281 ( -1.028 -1.780 -1.181) 2.370 4.335 ( 0.110 0.190 -0.617) 0.655 4.351 ( -0.386 -0.669 -1.590) 1.768 4.384 ( 0.018 0.031 2.167) 2.168 4.418 ( -0.161 -0.279 -1.049) 1.097 4.534 ( -1.353 -2.343 2.708) 3.828 4.648 ( -2.199 -3.809 -7.745) 8.907 5.709 ( 0.095 0.164 0.723) 0.748 5.717 ( -0.381 -0.660 -0.078) 0.766 5.823 ( 0.241 0.417 1.398) 1.479 5.839 ( 0.212 0.367 0.282) 0.510 5.856 ( 0.323 0.560 -1.091) 1.268 5.856 ( 0.266 0.461 -0.671) 0.857 6.973 ( 0.094 0.162 -0.248) 0.311 6.986 ( -0.092 -0.160 -1.563) 1.574 7.074 ( 0.344 0.596 2.125) 2.234 7.076 ( 0.340 0.589 2.208) 2.310 7.116 ( -0.245 -0.424 -2.068) 2.126 7.119 ( -0.217 -0.376 -2.160) 2.203 ======================= Grid point 138 (27/28) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 1.395 0.792 5.346) 5.581 0.822 ( -1.780 -2.413 1.581) 3.390 0.854 ( 1.448 -2.391 0.510) 2.842 0.941 ( 1.719 1.551 -6.784) 7.168 0.979 ( -1.282 -0.359 -6.735) 6.866 1.015 ( 0.737 1.232 -8.192) 8.316 1.151 ( -1.973 6.718 4.150) 8.139 1.249 ( 0.022 3.418 -3.558) 4.934 1.393 ( 0.775 -2.279 1.441) 2.805 1.414 ( 1.429 -5.444 0.724) 5.674 1.620 ( 0.987 1.723 -0.151) 1.992 1.646 ( -1.953 2.981 -2.376) 4.283 1.757 ( -0.440 4.011 0.218) 4.040 1.782 ( 0.655 2.130 -2.395) 3.271 1.928 ( 4.626 0.303 1.842) 4.988 1.953 ( 5.507 0.734 -0.442) 5.573 2.087 ( 1.160 5.606 -0.174) 5.728 2.091 ( 1.605 5.468 -0.516) 5.722 2.231 ( -3.715 -2.040 2.377) 4.859 2.272 ( -3.534 -2.869 -1.320) 4.740 2.296 ( -0.172 -3.503 1.056) 3.663 2.322 ( -0.428 -4.006 -1.323) 4.240 2.764 ( -1.136 -0.878 2.596) 2.966 2.782 ( 0.086 -1.666 0.871) 1.882 2.889 ( 0.313 0.335 2.070) 2.121 2.898 ( -0.252 -0.429 1.103) 1.211 3.055 ( 0.052 1.083 2.149) 2.408 3.061 ( -0.267 0.521 1.671) 1.771 3.246 ( -0.753 0.282 0.107) 0.811 3.267 ( 0.733 -0.768 -1.929) 2.202 3.423 ( -0.668 -1.283 0.612) 1.571 3.434 ( 0.220 -1.975 -0.347) 2.017 3.453 ( -1.419 -1.956 -0.769) 2.536 3.462 ( -0.736 -2.405 -1.374) 2.866 3.729 ( 0.093 2.257 1.015) 2.476 3.744 ( -0.636 1.245 -0.528) 1.494 3.872 ( -0.164 0.791 0.924) 1.227 3.882 ( -0.344 -0.289 -0.100) 0.460 3.970 ( 1.283 2.779 1.661) 3.482 3.980 ( 0.810 0.817 1.501) 1.891 4.003 ( 1.779 1.934 1.433) 2.993 4.011 ( 0.647 1.111 0.490) 1.375 4.051 ( 1.080 -0.091 3.851) 4.000 4.147 ( -0.343 -0.567 3.400) 3.464 4.160 ( -0.843 -0.628 -4.329) 4.454 4.166 ( -0.373 -1.607 3.405) 3.783 4.207 ( -0.777 -0.932 1.904) 2.258 4.247 ( 0.221 -2.341 -1.918) 3.035 4.331 ( -1.426 0.926 0.700) 1.839 4.333 ( -1.255 0.632 0.214) 1.421 4.389 ( 1.079 -1.090 1.791) 2.358 4.411 ( -0.445 -0.037 -0.934) 1.035 4.516 ( 1.038 -0.275 -1.973) 2.246 4.575 ( -2.105 -2.921 -6.646) 7.558 5.709 ( -0.262 0.046 0.287) 0.391 5.713 ( 0.011 0.235 -0.127) 0.267 5.830 ( 0.492 -0.274 0.875) 1.041 5.838 ( 0.035 -0.532 0.197) 0.569 5.863 ( -0.194 0.764 -0.103) 0.795 5.869 ( 0.241 0.434 -0.655) 0.822 6.976 ( 0.089 0.159 -0.580) 0.608 6.982 ( -0.085 -0.147 -1.229) 1.240 7.087 ( 0.328 0.586 1.001) 1.205 7.087 ( 0.288 0.477 1.181) 1.306 7.106 ( -0.321 -0.417 -0.962) 1.097 7.110 ( -0.195 -0.483 -1.145) 1.258 ======================= Grid point 144 (28/28) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 37 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( -0.000 -0.000 2.835) 2.835 0.798 ( -0.620 -1.074 1.268) 1.774 0.798 ( 0.620 1.074 1.268) 1.774 0.953 ( -0.000 -0.000 -12.237) 12.237 1.008 ( -0.916 -1.586 -4.792) 5.130 1.008 ( 0.916 1.586 -4.792) 5.130 1.266 ( -0.265 -0.459 2.642) 2.695 1.266 ( 0.265 0.459 2.642) 2.695 1.321 ( 0.000 0.000 3.449) 3.449 1.410 ( -0.000 -0.000 -5.147) 5.147 1.624 ( -0.396 -0.686 -1.805) 1.971 1.624 ( 0.396 0.686 -1.805) 1.971 1.829 ( -0.101 -0.176 -1.708) 1.720 1.829 ( 0.101 0.176 -1.708) 1.720 1.934 ( -0.000 -0.000 2.951) 2.951 1.966 ( 0.000 0.000 0.232) 0.232 2.155 ( -0.046 -0.079 0.197) 0.217 2.155 ( 0.046 0.079 0.197) 0.217 2.218 ( 0.000 0.000 2.396) 2.396 2.230 ( -0.118 -0.204 0.447) 0.506 2.230 ( 0.118 0.204 0.447) 0.506 2.275 ( -0.000 -0.000 -3.029) 3.029 2.759 ( -0.257 -0.446 1.867) 1.937 2.759 ( 0.257 0.446 1.867) 1.937 2.894 ( -0.082 -0.142 1.655) 1.663 2.894 ( 0.082 0.142 1.655) 1.663 3.066 ( -0.000 -0.000 2.005) 2.005 3.068 ( -0.000 -0.000 1.824) 1.824 3.254 ( -0.227 -0.393 -0.692) 0.828 3.254 ( 0.227 0.393 -0.692) 0.828 3.408 ( -0.238 -0.412 -0.756) 0.893 3.408 ( 0.238 0.412 -0.756) 0.893 3.422 ( 0.000 0.000 1.164) 1.164 3.452 ( -0.000 -0.000 -1.793) 1.793 3.751 ( -0.158 -0.274 0.071) 0.324 3.751 ( 0.158 0.274 0.071) 0.324 3.887 ( -0.004 -0.007 -0.017) 0.019 3.887 ( 0.004 0.007 -0.017) 0.019 3.976 ( -0.000 -0.000 4.151) 4.151 4.007 ( -0.000 -0.000 -0.329) 0.329 4.032 ( -0.365 -0.632 0.658) 0.982 4.032 ( 0.365 0.632 0.658) 0.982 4.042 ( -0.000 -0.000 4.263) 4.263 4.132 ( -0.345 -0.597 4.061) 4.119 4.132 ( 0.345 0.597 4.061) 4.119 4.157 ( -0.000 -0.000 -6.003) 6.003 4.217 ( -0.547 -0.948 0.383) 1.160 4.217 ( 0.547 0.948 0.383) 1.160 4.340 ( -0.074 -0.128 1.745) 1.751 4.340 ( 0.074 0.128 1.745) 1.751 4.372 ( -0.000 -0.000 1.835) 1.835 4.415 ( -0.000 -0.000 -2.437) 2.437 4.527 ( -0.810 -1.403 -4.899) 5.160 4.527 ( 0.810 1.403 -4.899) 5.160 5.710 ( -0.000 -0.000 0.257) 0.257 5.716 ( -0.000 -0.000 -0.362) 0.362 5.829 ( -0.116 -0.201 0.594) 0.638 5.829 ( 0.116 0.201 0.594) 0.638 5.872 ( -0.073 -0.127 -0.319) 0.351 5.872 ( 0.073 0.127 -0.319) 0.351 6.979 ( -0.087 -0.150 -0.904) 0.920 6.979 ( 0.087 0.150 -0.904) 0.920 7.097 ( 0.000 0.000 0.218) 0.218 7.098 ( -0.016 -0.027 0.018) 0.036 7.098 ( 0.016 0.027 0.018) 0.036 7.101 ( 0.000 0.000 -0.189) 0.189 =================== 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 3/16632 10.0 33.875 33.875 22.064 -0.000 0.000 -0.000 3/16632 20.0 9.857 9.857 7.641 0.000 0.000 -0.000 3/16632 30.0 4.903 4.903 4.154 0.000 0.000 -0.000 3/16632 40.0 3.027 3.027 2.666 0.000 0.000 -0.000 3/16632 50.0 2.132 2.132 1.920 0.000 0.000 -0.000 3/16632 60.0 1.634 1.634 1.495 0.000 0.000 -0.000 3/16632 70.0 1.325 1.325 1.226 0.000 0.000 -0.000 3/16632 80.0 1.115 1.115 1.041 0.000 0.000 -0.000 3/16632 90.0 0.965 0.965 0.907 0.000 0.000 -0.000 3/16632 100.0 0.851 0.851 0.805 0.000 0.000 -0.000 3/16632 110.0 0.762 0.762 0.724 0.000 0.000 -0.000 3/16632 120.0 0.691 0.691 0.659 0.000 0.000 -0.000 3/16632 130.0 0.632 0.632 0.605 0.000 0.000 -0.000 3/16632 140.0 0.583 0.583 0.560 0.000 0.000 -0.000 3/16632 150.0 0.541 0.541 0.521 0.000 0.000 -0.000 3/16632 160.0 0.505 0.505 0.487 0.000 0.000 -0.000 3/16632 170.0 0.473 0.473 0.457 0.000 0.000 -0.000 3/16632 180.0 0.446 0.446 0.431 0.000 0.000 -0.000 3/16632 190.0 0.421 0.421 0.408 0.000 0.000 -0.000 3/16632 200.0 0.399 0.399 0.387 0.000 0.000 -0.000 3/16632 210.0 0.380 0.380 0.368 0.000 0.000 -0.000 3/16632 220.0 0.362 0.362 0.351 0.000 0.000 -0.000 3/16632 230.0 0.345 0.345 0.336 0.000 0.000 -0.000 3/16632 240.0 0.331 0.331 0.322 0.000 0.000 -0.000 3/16632 250.0 0.317 0.317 0.309 0.000 0.000 -0.000 3/16632 260.0 0.305 0.305 0.297 0.000 0.000 -0.000 3/16632 270.0 0.293 0.293 0.286 0.000 0.000 -0.000 3/16632 280.0 0.282 0.282 0.275 0.000 0.000 -0.000 3/16632 290.0 0.273 0.273 0.266 0.000 0.000 -0.000 3/16632 300.0 0.263 0.263 0.257 0.000 0.000 -0.000 3/16632 310.0 0.255 0.255 0.249 0.000 0.000 -0.000 3/16632 320.0 0.247 0.247 0.241 0.000 0.000 -0.000 3/16632 330.0 0.239 0.239 0.234 0.000 0.000 -0.000 3/16632 340.0 0.232 0.232 0.227 0.000 0.000 -0.000 3/16632 350.0 0.225 0.225 0.220 0.000 0.000 -0.000 3/16632 360.0 0.219 0.219 0.214 0.000 0.000 -0.000 3/16632 370.0 0.213 0.213 0.208 0.000 0.000 -0.000 3/16632 380.0 0.207 0.207 0.203 0.000 0.000 -0.000 3/16632 390.0 0.202 0.202 0.198 0.000 0.000 -0.000 3/16632 400.0 0.197 0.197 0.193 0.000 0.000 -0.000 3/16632 410.0 0.192 0.192 0.188 0.000 0.000 -0.000 3/16632 420.0 0.187 0.187 0.183 0.000 0.000 -0.000 3/16632 430.0 0.183 0.183 0.179 0.000 0.000 -0.000 3/16632 440.0 0.179 0.179 0.175 0.000 0.000 -0.000 3/16632 450.0 0.175 0.175 0.171 0.000 0.000 -0.000 3/16632 460.0 0.171 0.171 0.167 0.000 0.000 -0.000 3/16632 470.0 0.167 0.167 0.164 0.000 0.000 -0.000 3/16632 480.0 0.164 0.164 0.160 0.000 0.000 -0.000 3/16632 490.0 0.160 0.160 0.157 0.000 0.000 -0.000 3/16632 500.0 0.157 0.157 0.154 0.000 0.000 -0.000 3/16632 510.0 0.154 0.154 0.151 0.000 0.000 -0.000 3/16632 520.0 0.151 0.151 0.148 0.000 0.000 -0.000 3/16632 530.0 0.148 0.148 0.145 0.000 0.000 -0.000 3/16632 540.0 0.145 0.145 0.143 0.000 0.000 -0.000 3/16632 550.0 0.143 0.143 0.140 0.000 0.000 -0.000 3/16632 560.0 0.140 0.140 0.138 0.000 0.000 -0.000 3/16632 570.0 0.138 0.138 0.135 0.000 0.000 -0.000 3/16632 580.0 0.135 0.135 0.133 0.000 0.000 -0.000 3/16632 590.0 0.133 0.133 0.131 0.000 0.000 -0.000 3/16632 600.0 0.131 0.131 0.128 0.000 0.000 -0.000 3/16632 610.0 0.129 0.129 0.126 0.000 0.000 -0.000 3/16632 620.0 0.127 0.127 0.124 0.000 0.000 -0.000 3/16632 630.0 0.125 0.125 0.122 0.000 0.000 -0.000 3/16632 640.0 0.123 0.123 0.120 0.000 0.000 -0.000 3/16632 650.0 0.121 0.121 0.119 0.000 0.000 -0.000 3/16632 660.0 0.119 0.119 0.117 0.000 0.000 -0.000 3/16632 670.0 0.117 0.117 0.115 0.000 0.000 -0.000 3/16632 680.0 0.115 0.115 0.113 0.000 0.000 -0.000 3/16632 690.0 0.114 0.114 0.112 0.000 0.000 -0.000 3/16632 700.0 0.112 0.112 0.110 0.000 0.000 -0.000 3/16632 710.0 0.111 0.111 0.109 0.000 0.000 -0.000 3/16632 720.0 0.109 0.109 0.107 0.000 0.000 -0.000 3/16632 730.0 0.108 0.108 0.106 0.000 0.000 -0.000 3/16632 740.0 0.106 0.106 0.104 0.000 0.000 -0.000 3/16632 750.0 0.105 0.105 0.103 0.000 0.000 -0.000 3/16632 760.0 0.103 0.103 0.101 0.000 0.000 -0.000 3/16632 770.0 0.102 0.102 0.100 0.000 0.000 -0.000 3/16632 780.0 0.101 0.101 0.099 0.000 0.000 -0.000 3/16632 790.0 0.099 0.099 0.098 0.000 0.000 -0.000 3/16632 800.0 0.098 0.098 0.096 0.000 0.000 -0.000 3/16632 810.0 0.097 0.097 0.095 0.000 0.000 -0.000 3/16632 820.0 0.096 0.096 0.094 0.000 0.000 -0.000 3/16632 830.0 0.095 0.095 0.093 0.000 0.000 -0.000 3/16632 840.0 0.093 0.093 0.092 0.000 0.000 -0.000 3/16632 850.0 0.092 0.092 0.091 0.000 0.000 -0.000 3/16632 860.0 0.091 0.091 0.090 0.000 0.000 -0.000 3/16632 870.0 0.090 0.090 0.089 0.000 0.000 -0.000 3/16632 880.0 0.089 0.089 0.088 0.000 0.000 -0.000 3/16632 890.0 0.088 0.088 0.087 0.000 0.000 -0.000 3/16632 900.0 0.087 0.087 0.086 0.000 0.000 -0.000 3/16632 910.0 0.086 0.086 0.085 0.000 0.000 -0.000 3/16632 920.0 0.085 0.085 0.084 0.000 0.000 -0.000 3/16632 930.0 0.084 0.084 0.083 0.000 0.000 -0.000 3/16632 940.0 0.083 0.083 0.082 0.000 0.000 -0.000 3/16632 950.0 0.083 0.083 0.081 0.000 0.000 -0.000 3/16632 960.0 0.082 0.082 0.080 0.000 0.000 -0.000 3/16632 970.0 0.081 0.081 0.079 0.000 0.000 -0.000 3/16632 980.0 0.080 0.080 0.079 0.000 0.000 -0.000 3/16632 990.0 0.079 0.079 0.078 0.000 0.000 -0.000 3/16632 1000.0 0.078 0.078 0.077 0.000 0.000 -0.000 3/16632 Thermal conductivity related properties were written into "kappa-m667.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:55:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|