----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:01:19]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/ncc (130) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.462523259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.462523259999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.498544010000000 Atomic positions (fractional): *1 Na 0.69776115197390 0.30223884802610 0.25000000000000 22.990 2 Na 0.19776115197390 0.19776115197390 0.25000000000000 22.990 3 Na 0.80223884802610 0.80223884802610 0.25000000000000 22.990 4 Na 0.30223884802610 0.69776115197390 0.25000000000000 22.990 5 Na 0.80223884802610 0.19776115197390 0.75000000000000 22.990 6 Na 0.30223884802610 0.30223884802610 0.75000000000000 22.990 7 Na 0.69776115197390 0.69776115197390 0.75000000000000 22.990 8 Na 0.19776115197390 0.80223884802610 0.75000000000000 22.990 *9 Cl 0.76296486262841 0.44884774077029 0.56407130547603 35.453 10 Cl 0.05115225922971 0.26296486262841 0.56407130547603 35.453 11 Cl 0.94884774077029 0.73703513737159 0.56407130547603 35.453 12 Cl 0.05115225922971 0.73703513737159 0.06407130547603 35.453 13 Cl 0.76296486262841 0.55115225922971 0.06407130547603 35.453 14 Cl 0.94884774077029 0.26296486262841 0.06407130547603 35.453 15 Cl 0.55115225922971 0.76296486262841 0.43592869452397 35.453 16 Cl 0.23703513737159 0.44884774077029 0.06407130547603 35.453 17 Cl 0.26296486262841 0.94884774077029 0.43592869452397 35.453 18 Cl 0.73703513737159 0.05115225922971 0.43592869452397 35.453 19 Cl 0.26296486262841 0.05115225922971 0.93592869452397 35.453 20 Cl 0.44884774077029 0.23703513737159 0.43592869452397 35.453 21 Cl 0.73703513737159 0.94884774077029 0.93592869452397 35.453 22 Cl 0.55115225922971 0.23703513737159 0.93592869452397 35.453 23 Cl 0.44884774077029 0.76296486262841 0.93592869452397 35.453 24 Cl 0.23703513737159 0.55115225922971 0.56407130547603 35.453 *25 Pd 0.00000000000000 0.50000000000000 0.06051480264341 106.420 26 Pd 0.00000000000000 0.50000000000000 0.56051480264341 106.420 27 Pd 0.50000000000000 0.00000000000000 0.93948519735659 106.420 28 Pd 0.50000000000000 0.00000000000000 0.43948519735659 106.420 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.462523259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.462523259999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.498544010000000 Atomic positions (fractional): *1 Na 0.69776115197390 0.30223884802610 0.25000000000000 22.990 > 1 2 Na 0.19776115197390 0.19776115197390 0.25000000000000 22.990 > 2 3 Na 0.80223884802610 0.80223884802610 0.25000000000000 22.990 > 3 4 Na 0.30223884802610 0.69776115197390 0.25000000000000 22.990 > 4 5 Na 0.80223884802610 0.19776115197390 0.75000000000000 22.990 > 5 6 Na 0.30223884802610 0.30223884802610 0.75000000000000 22.990 > 6 7 Na 0.69776115197390 0.69776115197390 0.75000000000000 22.990 > 7 8 Na 0.19776115197390 0.80223884802610 0.75000000000000 22.990 > 8 *9 Cl 0.76296486262841 0.44884774077029 0.56407130547603 35.453 > 9 10 Cl 0.05115225922971 0.26296486262841 0.56407130547603 35.453 > 10 11 Cl 0.94884774077029 0.73703513737159 0.56407130547603 35.453 > 11 12 Cl 0.05115225922971 0.73703513737159 0.06407130547603 35.453 > 12 13 Cl 0.76296486262841 0.55115225922971 0.06407130547603 35.453 > 13 14 Cl 0.94884774077029 0.26296486262841 0.06407130547603 35.453 > 14 15 Cl 0.55115225922971 0.76296486262841 0.43592869452397 35.453 > 15 16 Cl 0.23703513737159 0.44884774077029 0.06407130547603 35.453 > 16 17 Cl 0.26296486262841 0.94884774077029 0.43592869452397 35.453 > 17 18 Cl 0.73703513737159 0.05115225922971 0.43592869452397 35.453 > 18 19 Cl 0.26296486262841 0.05115225922971 0.93592869452397 35.453 > 19 20 Cl 0.44884774077029 0.23703513737159 0.43592869452397 35.453 > 20 21 Cl 0.73703513737159 0.94884774077029 0.93592869452397 35.453 > 21 22 Cl 0.55115225922971 0.23703513737159 0.93592869452397 35.453 > 22 23 Cl 0.44884774077029 0.76296486262841 0.93592869452397 35.453 > 23 24 Cl 0.23703513737159 0.55115225922971 0.56407130547603 35.453 > 24 *25 Pd 0.00000000000000 0.50000000000000 0.06051480264341 106.420 > 25 26 Pd 0.00000000000000 0.50000000000000 0.56051480264341 106.420 > 26 27 Pd 0.50000000000000 0.00000000000000 0.93948519735659 106.420 > 27 28 Pd 0.50000000000000 0.00000000000000 0.43948519735659 106.420 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.462523259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.462523259999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.997088020000000 Atomic positions (fractional): *1 Na 0.69776115197390 0.30223884802610 0.12500000000000 22.990 > 1 2 Na 0.69776115197390 0.30223884802610 0.62500000000000 22.990 > 1 3 Na 0.19776115197390 0.19776115197390 0.12500000000000 22.990 > 2 4 Na 0.19776115197390 0.19776115197390 0.62500000000000 22.990 > 2 5 Na 0.80223884802610 0.80223884802610 0.12500000000000 22.990 > 3 6 Na 0.80223884802610 0.80223884802610 0.62500000000000 22.990 > 3 7 Na 0.30223884802610 0.69776115197390 0.12500000000000 22.990 > 4 8 Na 0.30223884802610 0.69776115197390 0.62500000000000 22.990 > 4 9 Na 0.80223884802610 0.19776115197390 0.37500000000000 22.990 > 5 10 Na 0.80223884802610 0.19776115197390 0.87500000000000 22.990 > 5 11 Na 0.30223884802610 0.30223884802610 0.37500000000000 22.990 > 6 12 Na 0.30223884802610 0.30223884802610 0.87500000000000 22.990 > 6 13 Na 0.69776115197390 0.69776115197390 0.37500000000000 22.990 > 7 14 Na 0.69776115197390 0.69776115197390 0.87500000000000 22.990 > 7 15 Na 0.19776115197390 0.80223884802610 0.37500000000000 22.990 > 8 16 Na 0.19776115197390 0.80223884802610 0.87500000000000 22.990 > 8 *17 Cl 0.76296486262841 0.44884774077029 0.28203565273802 35.453 > 9 18 Cl 0.76296486262841 0.44884774077029 0.78203565273802 35.453 > 9 19 Cl 0.05115225922971 0.26296486262841 0.28203565273802 35.453 > 10 20 Cl 0.05115225922971 0.26296486262841 0.78203565273802 35.453 > 10 21 Cl 0.94884774077029 0.73703513737159 0.28203565273802 35.453 > 11 22 Cl 0.94884774077029 0.73703513737159 0.78203565273802 35.453 > 11 23 Cl 0.05115225922971 0.73703513737159 0.03203565273802 35.453 > 12 24 Cl 0.05115225922971 0.73703513737159 0.53203565273802 35.453 > 12 25 Cl 0.76296486262841 0.55115225922971 0.03203565273802 35.453 > 13 26 Cl 0.76296486262841 0.55115225922971 0.53203565273802 35.453 > 13 27 Cl 0.94884774077029 0.26296486262841 0.03203565273802 35.453 > 14 28 Cl 0.94884774077029 0.26296486262841 0.53203565273802 35.453 > 14 29 Cl 0.55115225922971 0.76296486262841 0.21796434726198 35.453 > 15 30 Cl 0.55115225922971 0.76296486262841 0.71796434726198 35.453 > 15 31 Cl 0.23703513737159 0.44884774077029 0.03203565273802 35.453 > 16 32 Cl 0.23703513737159 0.44884774077029 0.53203565273802 35.453 > 16 33 Cl 0.26296486262841 0.94884774077029 0.21796434726198 35.453 > 17 34 Cl 0.26296486262841 0.94884774077029 0.71796434726198 35.453 > 17 35 Cl 0.73703513737159 0.05115225922971 0.21796434726198 35.453 > 18 36 Cl 0.73703513737159 0.05115225922971 0.71796434726198 35.453 > 18 37 Cl 0.26296486262841 0.05115225922971 0.46796434726198 35.453 > 19 38 Cl 0.26296486262841 0.05115225922971 0.96796434726198 35.453 > 19 39 Cl 0.44884774077029 0.23703513737159 0.21796434726198 35.453 > 20 40 Cl 0.44884774077029 0.23703513737159 0.71796434726198 35.453 > 20 41 Cl 0.73703513737159 0.94884774077029 0.46796434726198 35.453 > 21 42 Cl 0.73703513737159 0.94884774077029 0.96796434726198 35.453 > 21 43 Cl 0.55115225922971 0.23703513737159 0.46796434726198 35.453 > 22 44 Cl 0.55115225922971 0.23703513737159 0.96796434726198 35.453 > 22 45 Cl 0.44884774077029 0.76296486262841 0.46796434726198 35.453 > 23 46 Cl 0.44884774077029 0.76296486262841 0.96796434726198 35.453 > 23 47 Cl 0.23703513737159 0.55115225922971 0.28203565273802 35.453 > 24 48 Cl 0.23703513737159 0.55115225922971 0.78203565273802 35.453 > 24 *49 Pd 0.00000000000000 0.50000000000000 0.03025740132171 106.420 > 25 50 Pd 0.00000000000000 0.50000000000000 0.53025740132171 106.420 > 25 51 Pd 0.00000000000000 0.50000000000000 0.28025740132171 106.420 > 26 52 Pd 0.00000000000000 0.50000000000000 0.78025740132171 106.420 > 26 53 Pd 0.50000000000000 0.00000000000000 0.46974259867829 106.420 > 27 54 Pd 0.50000000000000 0.00000000000000 0.96974259867829 106.420 > 27 55 Pd 0.50000000000000 0.00000000000000 0.21974259867829 106.420 > 28 56 Pd 0.50000000000000 0.00000000000000 0.71974259867829 106.420 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3812635 0.0000000 0.0000000 0.0000000 3.3812635 0.0000000 0.0000000 0.0000000 2.6430152 -------------------------- Born effective charges -------------------------- 1 Na 1.1062925 0.4406010 0.0034597 0.4406010 1.1062925 0.0034597 -0.0452399 -0.0452399 1.1673861 2 Na 1.1062925 -0.4406010 -0.0034597 -0.4406010 1.1062925 0.0034597 0.0452399 -0.0452399 1.1673861 3 Na 1.1062925 -0.4406010 0.0034597 -0.4406010 1.1062925 -0.0034597 -0.0452399 0.0452399 1.1673861 4 Na 1.1062925 0.4406010 -0.0034597 0.4406010 1.1062925 -0.0034597 0.0452399 0.0452399 1.1673861 5 Na 1.1062925 0.4406010 0.0034597 0.4406010 1.1062925 0.0034597 -0.0452399 -0.0452399 1.1673861 6 Na 1.1062925 -0.4406010 -0.0034597 -0.4406010 1.1062925 0.0034597 0.0452399 -0.0452399 1.1673861 7 Na 1.1062925 -0.4406010 0.0034597 -0.4406010 1.1062925 -0.0034597 -0.0452399 0.0452399 1.1673861 8 Na 1.1062925 0.4406010 -0.0034597 0.4406010 1.1062925 -0.0034597 0.0452399 0.0452399 1.1673861 9 Cl -1.0710826 -0.2046502 -0.0194585 -0.2161942 -0.5341473 -0.0259591 0.0049394 -0.0358048 -0.5975684 10 Cl -0.5341473 0.2161942 0.0259591 0.2046502 -1.0710826 -0.0194585 0.0358048 0.0049394 -0.5975684 11 Cl -0.5341473 0.2161942 -0.0259591 0.2046502 -1.0710826 0.0194585 -0.0358048 -0.0049394 -0.5975684 12 Cl -0.5341473 -0.2161942 0.0259591 -0.2046502 -1.0710826 0.0194585 0.0358048 -0.0049394 -0.5975684 13 Cl -1.0710826 0.2046502 -0.0194585 0.2161942 -0.5341473 0.0259591 0.0049394 0.0358048 -0.5975684 14 Cl -0.5341473 -0.2161942 -0.0259591 -0.2046502 -1.0710826 -0.0194585 -0.0358048 0.0049394 -0.5975684 15 Cl -0.5341473 0.2161942 -0.0259591 0.2046502 -1.0710826 0.0194585 -0.0358048 -0.0049394 -0.5975684 16 Cl -1.0710826 0.2046502 0.0194585 0.2161942 -0.5341473 -0.0259591 -0.0049394 -0.0358048 -0.5975684 17 Cl -1.0710826 -0.2046502 0.0194585 -0.2161942 -0.5341473 0.0259591 -0.0049394 0.0358048 -0.5975684 18 Cl -1.0710826 -0.2046502 -0.0194585 -0.2161942 -0.5341473 -0.0259591 0.0049394 -0.0358048 -0.5975684 19 Cl -1.0710826 0.2046502 0.0194585 0.2161942 -0.5341473 -0.0259591 -0.0049394 -0.0358048 -0.5975684 20 Cl -0.5341473 0.2161942 0.0259591 0.2046502 -1.0710826 -0.0194585 0.0358048 0.0049394 -0.5975684 21 Cl -1.0710826 0.2046502 -0.0194585 0.2161942 -0.5341473 0.0259591 0.0049394 0.0358048 -0.5975684 22 Cl -0.5341473 -0.2161942 -0.0259591 -0.2046502 -1.0710826 -0.0194585 -0.0358048 0.0049394 -0.5975684 23 Cl -0.5341473 -0.2161942 0.0259591 -0.2046502 -1.0710826 0.0194585 0.0358048 -0.0049394 -0.5975684 24 Cl -1.0710826 -0.2046502 0.0194585 -0.2161942 -0.5341473 0.0259591 -0.0049394 0.0358048 -0.5975684 25 Pd 0.9978746 0.1271786 0.0000000 -0.1271786 0.9978746 0.0000000 0.0000000 0.0000000 0.0555013 26 Pd 0.9978746 -0.1271786 0.0000000 0.1271786 0.9978746 0.0000000 0.0000000 0.0000000 0.0555013 27 Pd 0.9978746 0.1271786 0.0000000 -0.1271786 0.9978746 0.0000000 0.0000000 0.0000000 0.0555013 28 Pd 0.9978746 -0.1271786 0.0000000 0.1271786 0.9978746 0.0000000 0.0000000 0.0000000 0.0555013 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 168/168 Permutation basis: 7140/7140 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 486 Number of blocks in projector: 486 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 105 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 68 Use standard eigh solver. Tree of FC basis block matrices: - (486, 469), data: False |-- (68, 65), data: True |-- (105, 101), data: True |-- (121, 117), data: True |-- (192, 186), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.142 Solver_block: 200 / 240 - Time: 0.157 Solver_block: 240 / 240 - Time: 0.072 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.379 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 168/168 Permutation basis: 7140/7140 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 486 Number of blocks in projector: 486 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 105 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 68 Use standard eigh solver. Tree of FC basis block matrices: - (486, 469), data: False |-- (68, 65), data: True |-- (105, 101), data: True |-- (121, 117), data: True |-- (192, 186), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 08:01:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:01:24]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/ncc (130) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.462523259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.462523259999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.498544010000000 Atomic positions (fractional): 1 Na 0.69776115197390 0.30223884802610 0.25000000000000 22.990 2 Na 0.19776115197390 0.19776115197390 0.25000000000000 22.990 3 Na 0.80223884802610 0.80223884802610 0.25000000000000 22.990 4 Na 0.30223884802610 0.69776115197390 0.25000000000000 22.990 5 Na 0.80223884802610 0.19776115197390 0.75000000000000 22.990 6 Na 0.30223884802610 0.30223884802610 0.75000000000000 22.990 7 Na 0.69776115197390 0.69776115197390 0.75000000000000 22.990 8 Na 0.19776115197390 0.80223884802610 0.75000000000000 22.990 9 Cl 0.76296486262841 0.44884774077029 0.56407130547603 35.453 10 Cl 0.05115225922971 0.26296486262841 0.56407130547603 35.453 11 Cl 0.94884774077029 0.73703513737159 0.56407130547603 35.453 12 Cl 0.05115225922971 0.73703513737159 0.06407130547603 35.453 13 Cl 0.76296486262841 0.55115225922971 0.06407130547603 35.453 14 Cl 0.94884774077029 0.26296486262841 0.06407130547603 35.453 15 Cl 0.55115225922971 0.76296486262841 0.43592869452397 35.453 16 Cl 0.23703513737159 0.44884774077029 0.06407130547603 35.453 17 Cl 0.26296486262841 0.94884774077029 0.43592869452397 35.453 18 Cl 0.73703513737159 0.05115225922971 0.43592869452397 35.453 19 Cl 0.26296486262841 0.05115225922971 0.93592869452397 35.453 20 Cl 0.44884774077029 0.23703513737159 0.43592869452397 35.453 21 Cl 0.73703513737159 0.94884774077029 0.93592869452397 35.453 22 Cl 0.55115225922971 0.23703513737159 0.93592869452397 35.453 23 Cl 0.44884774077029 0.76296486262841 0.93592869452397 35.453 24 Cl 0.23703513737159 0.55115225922971 0.56407130547603 35.453 25 Pd 0.00000000000000 0.50000000000000 0.06051480264341 106.420 26 Pd 0.00000000000000 0.50000000000000 0.56051480264341 106.420 27 Pd 0.50000000000000 0.00000000000000 0.93948519735659 106.420 28 Pd 0.50000000000000 0.00000000000000 0.43948519735659 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.462523259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.462523259999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.997088020000000 Atomic positions (fractional): 1 Na 0.69776115197390 0.30223884802610 0.12500000000000 22.990 > 1 2 Na 0.69776115197390 0.30223884802610 0.62500000000000 22.990 > 1 3 Na 0.19776115197390 0.19776115197390 0.12500000000000 22.990 > 3 4 Na 0.19776115197390 0.19776115197390 0.62500000000000 22.990 > 3 5 Na 0.80223884802610 0.80223884802610 0.12500000000000 22.990 > 5 6 Na 0.80223884802610 0.80223884802610 0.62500000000000 22.990 > 5 7 Na 0.30223884802610 0.69776115197390 0.12500000000000 22.990 > 7 8 Na 0.30223884802610 0.69776115197390 0.62500000000000 22.990 > 7 9 Na 0.80223884802610 0.19776115197390 0.37500000000000 22.990 > 9 10 Na 0.80223884802610 0.19776115197390 0.87500000000000 22.990 > 9 11 Na 0.30223884802610 0.30223884802610 0.37500000000000 22.990 > 11 12 Na 0.30223884802610 0.30223884802610 0.87500000000000 22.990 > 11 13 Na 0.69776115197390 0.69776115197390 0.37500000000000 22.990 > 13 14 Na 0.69776115197390 0.69776115197390 0.87500000000000 22.990 > 13 15 Na 0.19776115197390 0.80223884802610 0.37500000000000 22.990 > 15 16 Na 0.19776115197390 0.80223884802610 0.87500000000000 22.990 > 15 17 Cl 0.76296486262841 0.44884774077029 0.28203565273802 35.453 > 17 18 Cl 0.76296486262841 0.44884774077029 0.78203565273802 35.453 > 17 19 Cl 0.05115225922971 0.26296486262841 0.28203565273802 35.453 > 19 20 Cl 0.05115225922971 0.26296486262841 0.78203565273802 35.453 > 19 21 Cl 0.94884774077029 0.73703513737159 0.28203565273802 35.453 > 21 22 Cl 0.94884774077029 0.73703513737159 0.78203565273802 35.453 > 21 23 Cl 0.05115225922971 0.73703513737159 0.03203565273802 35.453 > 23 24 Cl 0.05115225922971 0.73703513737159 0.53203565273802 35.453 > 23 25 Cl 0.76296486262841 0.55115225922971 0.03203565273802 35.453 > 25 26 Cl 0.76296486262841 0.55115225922971 0.53203565273802 35.453 > 25 27 Cl 0.94884774077029 0.26296486262841 0.03203565273802 35.453 > 27 28 Cl 0.94884774077029 0.26296486262841 0.53203565273802 35.453 > 27 29 Cl 0.55115225922971 0.76296486262841 0.21796434726198 35.453 > 29 30 Cl 0.55115225922971 0.76296486262841 0.71796434726198 35.453 > 29 31 Cl 0.23703513737159 0.44884774077029 0.03203565273802 35.453 > 31 32 Cl 0.23703513737159 0.44884774077029 0.53203565273802 35.453 > 31 33 Cl 0.26296486262841 0.94884774077029 0.21796434726198 35.453 > 33 34 Cl 0.26296486262841 0.94884774077029 0.71796434726198 35.453 > 33 35 Cl 0.73703513737159 0.05115225922971 0.21796434726198 35.453 > 35 36 Cl 0.73703513737159 0.05115225922971 0.71796434726198 35.453 > 35 37 Cl 0.26296486262841 0.05115225922971 0.46796434726198 35.453 > 37 38 Cl 0.26296486262841 0.05115225922971 0.96796434726198 35.453 > 37 39 Cl 0.44884774077029 0.23703513737159 0.21796434726198 35.453 > 39 40 Cl 0.44884774077029 0.23703513737159 0.71796434726198 35.453 > 39 41 Cl 0.73703513737159 0.94884774077029 0.46796434726198 35.453 > 41 42 Cl 0.73703513737159 0.94884774077029 0.96796434726198 35.453 > 41 43 Cl 0.55115225922971 0.23703513737159 0.46796434726198 35.453 > 43 44 Cl 0.55115225922971 0.23703513737159 0.96796434726198 35.453 > 43 45 Cl 0.44884774077029 0.76296486262841 0.46796434726198 35.453 > 45 46 Cl 0.44884774077029 0.76296486262841 0.96796434726198 35.453 > 45 47 Cl 0.23703513737159 0.55115225922971 0.28203565273802 35.453 > 47 48 Cl 0.23703513737159 0.55115225922971 0.78203565273802 35.453 > 47 49 Pd 0.00000000000000 0.50000000000000 0.03025740132171 106.420 > 49 50 Pd 0.00000000000000 0.50000000000000 0.53025740132171 106.420 > 49 51 Pd 0.00000000000000 0.50000000000000 0.28025740132171 106.420 > 51 52 Pd 0.00000000000000 0.50000000000000 0.78025740132171 106.420 > 51 53 Pd 0.50000000000000 0.00000000000000 0.46974259867829 106.420 > 53 54 Pd 0.50000000000000 0.00000000000000 0.96974259867829 106.420 > 53 55 Pd 0.50000000000000 0.00000000000000 0.21974259867829 106.420 > 55 56 Pd 0.50000000000000 0.00000000000000 0.71974259867829 106.420 > 55 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3812635 0.0000000 0.0000000 0.0000000 3.3812635 0.0000000 0.0000000 0.0000000 2.6430152 -------------------------- Born effective charges -------------------------- 1 Na 1.1062925 0.4406010 0.0034597 0.4406010 1.1062925 0.0034597 -0.0452399 -0.0452399 1.1673861 2 Na 1.1062925 -0.4406010 -0.0034597 -0.4406010 1.1062925 0.0034597 0.0452399 -0.0452399 1.1673861 3 Na 1.1062925 -0.4406010 0.0034597 -0.4406010 1.1062925 -0.0034597 -0.0452399 0.0452399 1.1673861 4 Na 1.1062925 0.4406010 -0.0034597 0.4406010 1.1062925 -0.0034597 0.0452399 0.0452399 1.1673861 5 Na 1.1062925 0.4406010 0.0034597 0.4406010 1.1062925 0.0034597 -0.0452399 -0.0452399 1.1673861 6 Na 1.1062925 -0.4406010 -0.0034597 -0.4406010 1.1062925 0.0034597 0.0452399 -0.0452399 1.1673861 7 Na 1.1062925 -0.4406010 0.0034597 -0.4406010 1.1062925 -0.0034597 -0.0452399 0.0452399 1.1673861 8 Na 1.1062925 0.4406010 -0.0034597 0.4406010 1.1062925 -0.0034597 0.0452399 0.0452399 1.1673861 9 Cl -1.0710826 -0.2046502 -0.0194585 -0.2161942 -0.5341473 -0.0259591 0.0049394 -0.0358048 -0.5975684 10 Cl -0.5341473 0.2161942 0.0259591 0.2046502 -1.0710826 -0.0194585 0.0358048 0.0049394 -0.5975684 11 Cl -0.5341473 0.2161942 -0.0259591 0.2046502 -1.0710826 0.0194585 -0.0358048 -0.0049394 -0.5975684 12 Cl -0.5341473 -0.2161942 0.0259591 -0.2046502 -1.0710826 0.0194585 0.0358048 -0.0049394 -0.5975684 13 Cl -1.0710826 0.2046502 -0.0194585 0.2161942 -0.5341473 0.0259591 0.0049394 0.0358048 -0.5975684 14 Cl -0.5341473 -0.2161942 -0.0259591 -0.2046502 -1.0710826 -0.0194585 -0.0358048 0.0049394 -0.5975684 15 Cl -0.5341473 0.2161942 -0.0259591 0.2046502 -1.0710826 0.0194585 -0.0358048 -0.0049394 -0.5975684 16 Cl -1.0710826 0.2046502 0.0194585 0.2161942 -0.5341473 -0.0259591 -0.0049394 -0.0358048 -0.5975684 17 Cl -1.0710826 -0.2046502 0.0194585 -0.2161942 -0.5341473 0.0259591 -0.0049394 0.0358048 -0.5975684 18 Cl -1.0710826 -0.2046502 -0.0194585 -0.2161942 -0.5341473 -0.0259591 0.0049394 -0.0358048 -0.5975684 19 Cl -1.0710826 0.2046502 0.0194585 0.2161942 -0.5341473 -0.0259591 -0.0049394 -0.0358048 -0.5975684 20 Cl -0.5341473 0.2161942 0.0259591 0.2046502 -1.0710826 -0.0194585 0.0358048 0.0049394 -0.5975684 21 Cl -1.0710826 0.2046502 -0.0194585 0.2161942 -0.5341473 0.0259591 0.0049394 0.0358048 -0.5975684 22 Cl -0.5341473 -0.2161942 -0.0259591 -0.2046502 -1.0710826 -0.0194585 -0.0358048 0.0049394 -0.5975684 23 Cl -0.5341473 -0.2161942 0.0259591 -0.2046502 -1.0710826 0.0194585 0.0358048 -0.0049394 -0.5975684 24 Cl -1.0710826 -0.2046502 0.0194585 -0.2161942 -0.5341473 0.0259591 -0.0049394 0.0358048 -0.5975684 25 Pd 0.9978746 0.1271786 0.0000000 -0.1271786 0.9978746 0.0000000 0.0000000 0.0000000 0.0555013 26 Pd 0.9978746 -0.1271786 0.0000000 0.1271786 0.9978746 0.0000000 0.0000000 0.0000000 0.0555013 27 Pd 0.9978746 0.1271786 0.0000000 -0.1271786 0.9978746 0.0000000 0.0000000 0.0000000 0.0555013 28 Pd 0.9978746 -0.1271786 0.0000000 0.1271786 0.9978746 0.0000000 0.0000000 0.0000000 0.0555013 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:01:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:01:28]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/ncc (130) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.462523259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.462523259999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.498544010000000 Atomic positions (fractional): 1 Na 0.69776115197390 0.30223884802610 0.25000000000000 22.990 2 Na 0.19776115197390 0.19776115197390 0.25000000000000 22.990 3 Na 0.80223884802610 0.80223884802610 0.25000000000000 22.990 4 Na 0.30223884802610 0.69776115197390 0.25000000000000 22.990 5 Na 0.80223884802610 0.19776115197390 0.75000000000000 22.990 6 Na 0.30223884802610 0.30223884802610 0.75000000000000 22.990 7 Na 0.69776115197390 0.69776115197390 0.75000000000000 22.990 8 Na 0.19776115197390 0.80223884802610 0.75000000000000 22.990 9 Cl 0.76296486262841 0.44884774077029 0.56407130547603 35.453 10 Cl 0.05115225922971 0.26296486262841 0.56407130547603 35.453 11 Cl 0.94884774077029 0.73703513737159 0.56407130547603 35.453 12 Cl 0.05115225922971 0.73703513737159 0.06407130547603 35.453 13 Cl 0.76296486262841 0.55115225922971 0.06407130547603 35.453 14 Cl 0.94884774077029 0.26296486262841 0.06407130547603 35.453 15 Cl 0.55115225922971 0.76296486262841 0.43592869452397 35.453 16 Cl 0.23703513737159 0.44884774077029 0.06407130547603 35.453 17 Cl 0.26296486262841 0.94884774077029 0.43592869452397 35.453 18 Cl 0.73703513737159 0.05115225922971 0.43592869452397 35.453 19 Cl 0.26296486262841 0.05115225922971 0.93592869452397 35.453 20 Cl 0.44884774077029 0.23703513737159 0.43592869452397 35.453 21 Cl 0.73703513737159 0.94884774077029 0.93592869452397 35.453 22 Cl 0.55115225922971 0.23703513737159 0.93592869452397 35.453 23 Cl 0.44884774077029 0.76296486262841 0.93592869452397 35.453 24 Cl 0.23703513737159 0.55115225922971 0.56407130547603 35.453 25 Pd 0.00000000000000 0.50000000000000 0.06051480264341 106.420 26 Pd 0.00000000000000 0.50000000000000 0.56051480264341 106.420 27 Pd 0.50000000000000 0.00000000000000 0.93948519735659 106.420 28 Pd 0.50000000000000 0.00000000000000 0.43948519735659 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.462523259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.462523259999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.997088020000000 Atomic positions (fractional): 1 Na 0.69776115197390 0.30223884802610 0.12500000000000 22.990 > 1 2 Na 0.69776115197390 0.30223884802610 0.62500000000000 22.990 > 1 3 Na 0.19776115197390 0.19776115197390 0.12500000000000 22.990 > 3 4 Na 0.19776115197390 0.19776115197390 0.62500000000000 22.990 > 3 5 Na 0.80223884802610 0.80223884802610 0.12500000000000 22.990 > 5 6 Na 0.80223884802610 0.80223884802610 0.62500000000000 22.990 > 5 7 Na 0.30223884802610 0.69776115197390 0.12500000000000 22.990 > 7 8 Na 0.30223884802610 0.69776115197390 0.62500000000000 22.990 > 7 9 Na 0.80223884802610 0.19776115197390 0.37500000000000 22.990 > 9 10 Na 0.80223884802610 0.19776115197390 0.87500000000000 22.990 > 9 11 Na 0.30223884802610 0.30223884802610 0.37500000000000 22.990 > 11 12 Na 0.30223884802610 0.30223884802610 0.87500000000000 22.990 > 11 13 Na 0.69776115197390 0.69776115197390 0.37500000000000 22.990 > 13 14 Na 0.69776115197390 0.69776115197390 0.87500000000000 22.990 > 13 15 Na 0.19776115197390 0.80223884802610 0.37500000000000 22.990 > 15 16 Na 0.19776115197390 0.80223884802610 0.87500000000000 22.990 > 15 17 Cl 0.76296486262841 0.44884774077029 0.28203565273802 35.453 > 17 18 Cl 0.76296486262841 0.44884774077029 0.78203565273802 35.453 > 17 19 Cl 0.05115225922971 0.26296486262841 0.28203565273802 35.453 > 19 20 Cl 0.05115225922971 0.26296486262841 0.78203565273802 35.453 > 19 21 Cl 0.94884774077029 0.73703513737159 0.28203565273802 35.453 > 21 22 Cl 0.94884774077029 0.73703513737159 0.78203565273802 35.453 > 21 23 Cl 0.05115225922971 0.73703513737159 0.03203565273802 35.453 > 23 24 Cl 0.05115225922971 0.73703513737159 0.53203565273802 35.453 > 23 25 Cl 0.76296486262841 0.55115225922971 0.03203565273802 35.453 > 25 26 Cl 0.76296486262841 0.55115225922971 0.53203565273802 35.453 > 25 27 Cl 0.94884774077029 0.26296486262841 0.03203565273802 35.453 > 27 28 Cl 0.94884774077029 0.26296486262841 0.53203565273802 35.453 > 27 29 Cl 0.55115225922971 0.76296486262841 0.21796434726198 35.453 > 29 30 Cl 0.55115225922971 0.76296486262841 0.71796434726198 35.453 > 29 31 Cl 0.23703513737159 0.44884774077029 0.03203565273802 35.453 > 31 32 Cl 0.23703513737159 0.44884774077029 0.53203565273802 35.453 > 31 33 Cl 0.26296486262841 0.94884774077029 0.21796434726198 35.453 > 33 34 Cl 0.26296486262841 0.94884774077029 0.71796434726198 35.453 > 33 35 Cl 0.73703513737159 0.05115225922971 0.21796434726198 35.453 > 35 36 Cl 0.73703513737159 0.05115225922971 0.71796434726198 35.453 > 35 37 Cl 0.26296486262841 0.05115225922971 0.46796434726198 35.453 > 37 38 Cl 0.26296486262841 0.05115225922971 0.96796434726198 35.453 > 37 39 Cl 0.44884774077029 0.23703513737159 0.21796434726198 35.453 > 39 40 Cl 0.44884774077029 0.23703513737159 0.71796434726198 35.453 > 39 41 Cl 0.73703513737159 0.94884774077029 0.46796434726198 35.453 > 41 42 Cl 0.73703513737159 0.94884774077029 0.96796434726198 35.453 > 41 43 Cl 0.55115225922971 0.23703513737159 0.46796434726198 35.453 > 43 44 Cl 0.55115225922971 0.23703513737159 0.96796434726198 35.453 > 43 45 Cl 0.44884774077029 0.76296486262841 0.46796434726198 35.453 > 45 46 Cl 0.44884774077029 0.76296486262841 0.96796434726198 35.453 > 45 47 Cl 0.23703513737159 0.55115225922971 0.28203565273802 35.453 > 47 48 Cl 0.23703513737159 0.55115225922971 0.78203565273802 35.453 > 47 49 Pd 0.00000000000000 0.50000000000000 0.03025740132171 106.420 > 49 50 Pd 0.00000000000000 0.50000000000000 0.53025740132171 106.420 > 49 51 Pd 0.00000000000000 0.50000000000000 0.28025740132171 106.420 > 51 52 Pd 0.00000000000000 0.50000000000000 0.78025740132171 106.420 > 51 53 Pd 0.50000000000000 0.00000000000000 0.46974259867829 106.420 > 53 54 Pd 0.50000000000000 0.00000000000000 0.96974259867829 106.420 > 53 55 Pd 0.50000000000000 0.00000000000000 0.21974259867829 106.420 > 55 56 Pd 0.50000000000000 0.00000000000000 0.71974259867829 106.420 > 55 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3812635 0.0000000 0.0000000 0.0000000 3.3812635 0.0000000 0.0000000 0.0000000 2.6430152 -------------------------- Born effective charges -------------------------- 1 Na 1.1062925 0.4406010 0.0034597 0.4406010 1.1062925 0.0034597 -0.0452399 -0.0452399 1.1673861 2 Na 1.1062925 -0.4406010 -0.0034597 -0.4406010 1.1062925 0.0034597 0.0452399 -0.0452399 1.1673861 3 Na 1.1062925 -0.4406010 0.0034597 -0.4406010 1.1062925 -0.0034597 -0.0452399 0.0452399 1.1673861 4 Na 1.1062925 0.4406010 -0.0034597 0.4406010 1.1062925 -0.0034597 0.0452399 0.0452399 1.1673861 5 Na 1.1062925 0.4406010 0.0034597 0.4406010 1.1062925 0.0034597 -0.0452399 -0.0452399 1.1673861 6 Na 1.1062925 -0.4406010 -0.0034597 -0.4406010 1.1062925 0.0034597 0.0452399 -0.0452399 1.1673861 7 Na 1.1062925 -0.4406010 0.0034597 -0.4406010 1.1062925 -0.0034597 -0.0452399 0.0452399 1.1673861 8 Na 1.1062925 0.4406010 -0.0034597 0.4406010 1.1062925 -0.0034597 0.0452399 0.0452399 1.1673861 9 Cl -1.0710826 -0.2046502 -0.0194585 -0.2161942 -0.5341473 -0.0259591 0.0049394 -0.0358048 -0.5975684 10 Cl -0.5341473 0.2161942 0.0259591 0.2046502 -1.0710826 -0.0194585 0.0358048 0.0049394 -0.5975684 11 Cl -0.5341473 0.2161942 -0.0259591 0.2046502 -1.0710826 0.0194585 -0.0358048 -0.0049394 -0.5975684 12 Cl -0.5341473 -0.2161942 0.0259591 -0.2046502 -1.0710826 0.0194585 0.0358048 -0.0049394 -0.5975684 13 Cl -1.0710826 0.2046502 -0.0194585 0.2161942 -0.5341473 0.0259591 0.0049394 0.0358048 -0.5975684 14 Cl -0.5341473 -0.2161942 -0.0259591 -0.2046502 -1.0710826 -0.0194585 -0.0358048 0.0049394 -0.5975684 15 Cl -0.5341473 0.2161942 -0.0259591 0.2046502 -1.0710826 0.0194585 -0.0358048 -0.0049394 -0.5975684 16 Cl -1.0710826 0.2046502 0.0194585 0.2161942 -0.5341473 -0.0259591 -0.0049394 -0.0358048 -0.5975684 17 Cl -1.0710826 -0.2046502 0.0194585 -0.2161942 -0.5341473 0.0259591 -0.0049394 0.0358048 -0.5975684 18 Cl -1.0710826 -0.2046502 -0.0194585 -0.2161942 -0.5341473 -0.0259591 0.0049394 -0.0358048 -0.5975684 19 Cl -1.0710826 0.2046502 0.0194585 0.2161942 -0.5341473 -0.0259591 -0.0049394 -0.0358048 -0.5975684 20 Cl -0.5341473 0.2161942 0.0259591 0.2046502 -1.0710826 -0.0194585 0.0358048 0.0049394 -0.5975684 21 Cl -1.0710826 0.2046502 -0.0194585 0.2161942 -0.5341473 0.0259591 0.0049394 0.0358048 -0.5975684 22 Cl -0.5341473 -0.2161942 -0.0259591 -0.2046502 -1.0710826 -0.0194585 -0.0358048 0.0049394 -0.5975684 23 Cl -0.5341473 -0.2161942 0.0259591 -0.2046502 -1.0710826 0.0194585 0.0358048 -0.0049394 -0.5975684 24 Cl -1.0710826 -0.2046502 0.0194585 -0.2161942 -0.5341473 0.0259591 -0.0049394 0.0358048 -0.5975684 25 Pd 0.9978746 0.1271786 0.0000000 -0.1271786 0.9978746 0.0000000 0.0000000 0.0000000 0.0555013 26 Pd 0.9978746 -0.1271786 0.0000000 0.1271786 0.9978746 0.0000000 0.0000000 0.0000000 0.0555013 27 Pd 0.9978746 0.1271786 0.0000000 -0.1271786 0.9978746 0.0000000 0.0000000 0.0000000 0.0555013 28 Pd 0.9978746 -0.1271786 0.0000000 0.1271786 0.9978746 0.0000000 0.0000000 0.0000000 0.0555013 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 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: 0.47, Number of G-points: 323, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.200 ( 0.000 0.000 0.000) 0.000 1.244 ( -0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.253 ( 0.000 0.000 0.000) 0.000 1.375 ( 0.000 0.000 0.000) 0.000 1.375 ( -0.000 0.000 -0.000) 0.000 1.411 ( 0.000 0.000 -0.000) 0.000 1.696 ( -0.000 -0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 1.968 ( 0.000 0.000 0.000) 0.000 1.968 ( 0.000 0.000 0.000) 0.000 2.147 ( -0.000 0.000 -0.000) 0.000 2.358 ( -0.000 0.000 0.000) 0.000 2.358 ( -0.000 0.000 0.000) 0.000 2.359 ( -0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 -0.000) 0.000 2.441 ( -0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.893 ( -0.000 0.000 -0.000) 0.000 3.040 ( -0.000 0.000 -0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.128 ( -0.000 0.000 -0.000) 0.000 3.283 ( 0.000 0.000 0.000) 0.000 3.283 ( 0.000 0.000 -0.000) 0.000 3.302 ( 0.000 0.000 0.000) 0.000 3.492 ( 0.000 -0.000 0.000) 0.000 3.492 ( -0.000 -0.000 0.000) 0.000 3.593 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.738 ( -0.000 0.000 0.000) 0.000 3.802 ( 0.000 0.000 -0.000) 0.000 3.802 ( 0.000 0.000 0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 4.540 ( -0.000 0.000 0.000) 0.000 4.552 ( -0.000 0.000 0.000) 0.000 4.552 ( -0.000 0.000 0.000) 0.000 4.553 ( 0.000 0.000 0.000) 0.000 4.553 ( -0.000 0.000 -0.000) 0.000 4.597 ( 0.000 -0.000 0.000) 0.000 4.680 ( 0.000 0.000 0.000) 0.000 4.745 ( 0.000 0.000 -0.000) 0.000 4.906 ( -0.000 0.000 0.000) 0.000 5.007 ( -0.000 -0.000 0.000) 0.000 5.026 ( 0.000 0.000 0.000) 0.000 5.026 ( -0.000 0.000 -0.000) 0.000 5.159 ( -0.000 0.000 0.000) 0.000 5.159 ( 0.000 -0.000 0.000) 0.000 5.161 ( -0.000 0.000 0.000) 0.000 5.196 ( -0.000 0.000 -0.000) 0.000 5.254 ( -0.000 0.000 -0.000) 0.000 5.549 ( -0.000 0.000 0.000) 0.000 5.736 ( 0.000 0.000 -0.000) 0.000 5.736 ( 0.000 0.000 0.000) 0.000 5.813 ( 0.000 0.000 0.000) 0.000 5.818 ( -0.000 0.000 0.000) 0.000 5.818 ( -0.000 0.000 0.000) 0.000 5.934 ( 0.000 0.000 0.000) 0.000 5.993 ( -0.000 0.000 0.000) 0.000 6.249 ( -0.000 -0.000 0.000) 0.000 6.249 ( 0.000 0.000 0.000) 0.000 6.313 ( 0.000 0.000 0.000) 0.000 6.395 ( 0.000 -0.000 0.000) 0.000 6.434 ( -0.000 0.000 -0.000) 0.000 6.434 ( 0.000 -0.000 0.000) 0.000 6.755 ( 0.000 0.000 0.000) 0.000 8.182 ( 0.000 0.000 0.000) 0.000 8.197 ( 0.000 0.000 0.000) 0.000 8.259 ( -0.000 0.000 0.000) 0.000 8.385 ( 0.000 0.000 0.000) 0.000 8.939 ( 0.000 0.000 -0.000) 0.000 8.991 ( 0.000 0.000 0.000) 0.000 9.036 ( 0.000 0.000 -0.000) 0.000 9.096 ( -0.000 0.000 0.000) 0.000 9.839 ( -0.000 0.000 0.000) 0.000 9.839 ( 0.000 0.000 -0.000) 0.000 9.854 ( 0.000 0.000 -0.000) 0.000 9.854 ( 0.000 0.000 -0.000) 0.000 9.979 ( -0.000 0.000 -0.000) 0.000 9.979 ( 0.000 -0.000 -0.000) 0.000 10.008 ( -0.000 0.000 0.000) 0.000 10.008 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( 15.156 0.000 0.000) 15.156 0.453 ( 20.931 0.000 0.000) 20.931 0.643 ( 28.800 0.000 0.000) 28.800 1.190 ( -3.925 0.000 0.000) 3.925 1.197 ( -7.165 0.000 0.000) 7.165 1.240 ( -2.166 0.000 0.000) 2.166 1.247 ( 3.530 0.000 0.000) 3.530 1.340 ( -3.112 0.000 0.000) 3.112 1.380 ( 0.174 0.000 0.000) 0.174 1.477 ( 5.955 0.000 0.000) 5.955 1.677 ( -1.739 0.000 0.000) 1.739 1.745 ( 3.882 0.000 0.000) 3.882 1.892 ( -5.588 0.000 0.000) 5.588 1.900 ( -6.252 0.000 0.000) 6.252 2.046 ( -6.622 0.000 0.000) 6.622 2.205 ( -14.491 0.000 0.000) 14.491 2.342 ( -3.576 0.000 0.000) 3.576 2.409 ( 0.760 0.000 0.000) 0.760 2.454 ( 6.915 0.000 0.000) 6.915 2.546 ( 9.906 0.000 0.000) 9.906 2.753 ( 1.764 0.000 0.000) 1.764 2.785 ( -16.809 0.000 0.000) 16.809 2.845 ( -3.477 0.000 0.000) 3.477 3.008 ( -3.027 0.000 0.000) 3.027 3.208 ( -1.728 0.000 0.000) 1.728 3.272 ( -0.724 0.000 0.000) 0.724 3.281 ( -8.867 0.000 0.000) 8.867 3.322 ( 4.212 0.000 0.000) 4.212 3.543 ( -2.072 0.000 0.000) 2.072 3.596 ( 12.821 0.000 0.000) 12.821 3.641 ( 7.290 0.000 0.000) 7.290 3.752 ( 4.068 0.000 0.000) 4.068 3.942 ( 8.536 0.000 0.000) 8.536 3.979 ( 11.497 0.000 0.000) 11.497 3.990 ( 10.254 0.000 0.000) 10.254 4.000 ( 10.108 0.000 0.000) 10.108 4.431 ( -11.662 0.000 0.000) 11.662 4.451 ( -7.124 0.000 0.000) 7.124 4.496 ( -3.894 0.000 0.000) 3.894 4.527 ( -2.528 0.000 0.000) 2.528 4.560 ( 0.372 0.000 0.000) 0.372 4.654 ( -2.548 0.000 0.000) 2.548 4.714 ( -3.266 0.000 0.000) 3.266 4.818 ( -3.475 0.000 0.000) 3.475 4.941 ( -5.972 0.000 0.000) 5.972 4.967 ( -5.556 0.000 0.000) 5.556 4.987 ( 6.050 0.000 0.000) 6.050 5.017 ( -0.286 0.000 0.000) 0.286 5.113 ( -3.582 0.000 0.000) 3.582 5.213 ( 4.161 0.000 0.000) 4.161 5.222 ( -2.614 0.000 0.000) 2.614 5.252 ( 5.206 0.000 0.000) 5.206 5.253 ( 6.333 0.000 0.000) 6.333 5.521 ( -2.667 0.000 0.000) 2.667 5.700 ( -3.634 0.000 0.000) 3.634 5.703 ( -6.766 0.000 0.000) 6.766 5.773 ( 0.344 0.000 0.000) 0.344 5.810 ( -0.481 0.000 0.000) 0.481 5.834 ( 1.390 0.000 0.000) 1.390 5.931 ( -0.448 0.000 0.000) 0.448 6.140 ( 9.515 0.000 0.000) 9.515 6.268 ( 1.123 0.000 0.000) 1.123 6.313 ( 0.866 0.000 0.000) 0.866 6.367 ( -2.042 0.000 0.000) 2.042 6.440 ( -0.023 0.000 0.000) 0.023 6.471 ( 3.343 0.000 0.000) 3.343 6.577 ( -3.006 0.000 0.000) 3.006 6.731 ( -2.240 0.000 0.000) 2.240 8.196 ( 1.336 0.000 0.000) 1.336 8.202 ( 0.520 0.000 0.000) 0.520 8.253 ( -0.590 0.000 0.000) 0.590 8.359 ( -2.286 0.000 0.000) 2.286 8.943 ( 0.414 0.000 0.000) 0.414 8.985 ( -0.508 0.000 0.000) 0.508 9.049 ( 1.083 0.000 0.000) 1.083 9.096 ( 0.022 0.000 0.000) 0.022 9.848 ( 0.744 0.000 0.000) 0.744 9.859 ( 0.411 0.000 0.000) 0.411 9.859 ( 0.417 0.000 0.000) 0.417 9.869 ( 0.006 0.000 0.000) 0.006 9.977 ( -0.174 0.000 0.000) 0.174 10.001 ( -0.661 0.000 0.000) 0.661 10.029 ( 1.950 0.000 0.000) 1.950 10.238 ( -2.482 0.000 0.000) 2.482 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 15.212 0.000 0.000) 15.212 0.872 ( 18.250 0.000 0.000) 18.250 0.944 ( -12.288 0.000 0.000) 12.288 1.130 ( -0.870 0.000 0.000) 0.870 1.163 ( -4.049 0.000 0.000) 4.049 1.187 ( 16.222 0.000 0.000) 16.222 1.199 ( -11.221 0.000 0.000) 11.221 1.359 ( -2.972 0.000 0.000) 2.972 1.393 ( 11.879 0.000 0.000) 11.879 1.641 ( 8.783 0.000 0.000) 8.783 1.693 ( 3.739 0.000 0.000) 3.739 1.709 ( -12.480 0.000 0.000) 12.480 1.795 ( -4.587 0.000 0.000) 4.587 1.831 ( 3.895 0.000 0.000) 3.895 1.873 ( -14.255 0.000 0.000) 14.255 1.916 ( -5.028 0.000 0.000) 5.028 2.288 ( 1.149 0.000 0.000) 1.149 2.452 ( -13.338 0.000 0.000) 13.338 2.458 ( 3.581 0.000 0.000) 3.581 2.531 ( -1.530 0.000 0.000) 1.530 2.771 ( 9.644 0.000 0.000) 9.644 2.832 ( 6.962 0.000 0.000) 6.962 2.852 ( 6.254 0.000 0.000) 6.254 2.916 ( -5.484 0.000 0.000) 5.484 3.049 ( -10.347 0.000 0.000) 10.347 3.052 ( -11.605 0.000 0.000) 11.605 3.272 ( 0.923 0.000 0.000) 0.923 3.309 ( -2.469 0.000 0.000) 2.469 3.748 ( 15.195 0.000 0.000) 15.195 3.857 ( 9.908 0.000 0.000) 9.908 3.858 ( 9.883 0.000 0.000) 9.883 3.906 ( 9.378 0.000 0.000) 9.378 4.055 ( -10.549 0.000 0.000) 10.549 4.074 ( 2.085 0.000 0.000) 2.085 4.093 ( -4.641 0.000 0.000) 4.641 4.107 ( -1.343 0.000 0.000) 1.343 4.302 ( 4.559 0.000 0.000) 4.559 4.344 ( 0.054 0.000 0.000) 0.054 4.470 ( -1.158 0.000 0.000) 1.158 4.473 ( 1.511 0.000 0.000) 1.511 4.557 ( -0.998 0.000 0.000) 0.998 4.576 ( -3.864 0.000 0.000) 3.864 4.644 ( -0.184 0.000 0.000) 0.184 4.767 ( -0.645 0.000 0.000) 0.645 4.776 ( -8.997 0.000 0.000) 8.997 4.823 ( -6.254 0.000 0.000) 6.254 5.018 ( 0.416 0.000 0.000) 0.416 5.044 ( -2.333 0.000 0.000) 2.333 5.093 ( 3.900 0.000 0.000) 3.900 5.162 ( -2.916 0.000 0.000) 2.916 5.322 ( 5.769 0.000 0.000) 5.769 5.399 ( 8.254 0.000 0.000) 8.254 5.406 ( 7.554 0.000 0.000) 7.554 5.439 ( -4.933 0.000 0.000) 4.933 5.560 ( -6.951 0.000 0.000) 6.951 5.576 ( -7.778 0.000 0.000) 7.778 5.784 ( 0.648 0.000 0.000) 0.648 5.798 ( -0.620 0.000 0.000) 0.620 5.871 ( 1.989 0.000 0.000) 1.989 5.910 ( -1.513 0.000 0.000) 1.513 6.285 ( 1.109 0.000 0.000) 1.109 6.321 ( -2.144 0.000 0.000) 2.144 6.333 ( 8.316 0.000 0.000) 8.316 6.364 ( 3.131 0.000 0.000) 3.131 6.420 ( -1.886 0.000 0.000) 1.886 6.483 ( -5.819 0.000 0.000) 5.819 6.562 ( 4.912 0.000 0.000) 4.912 6.662 ( -4.222 0.000 0.000) 4.222 8.217 ( 0.856 0.000 0.000) 0.856 8.236 ( -0.900 0.000 0.000) 0.900 8.238 ( 2.527 0.000 0.000) 2.527 8.299 ( -3.102 0.000 0.000) 3.102 8.955 ( 0.712 0.000 0.000) 0.712 8.971 ( -0.769 0.000 0.000) 0.769 9.075 ( 1.176 0.000 0.000) 1.176 9.093 ( -0.468 0.000 0.000) 0.468 9.864 ( 0.603 0.000 0.000) 0.603 9.866 ( 0.241 0.000 0.000) 0.241 9.868 ( 0.236 0.000 0.000) 0.236 9.869 ( -0.055 0.000 0.000) 0.055 9.975 ( 0.107 0.000 0.000) 0.107 9.985 ( -0.734 0.000 0.000) 0.734 10.088 ( 3.520 0.000 0.000) 3.520 10.169 ( -3.822 0.000 0.000) 3.822 ======================= Grid point 6 (4/24) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 10.933 10.933 0.000) 15.461 0.474 ( 11.823 11.823 0.000) 16.720 0.952 ( 16.793 16.793 0.000) 23.749 1.163 ( -1.616 -1.616 0.000) 2.285 1.216 ( -1.569 -1.569 0.000) 2.219 1.262 ( -0.069 -0.069 0.000) 0.098 1.300 ( 6.071 6.071 0.000) 8.586 1.323 ( -2.159 -2.159 0.000) 3.054 1.403 ( 3.234 3.234 0.000) 4.574 1.428 ( -1.163 -1.163 0.000) 1.644 1.668 ( -11.889 -11.889 0.000) 16.814 1.721 ( 1.552 1.552 0.000) 2.196 1.745 ( 2.123 2.123 0.000) 3.002 1.967 ( -3.737 -3.737 0.000) 5.286 2.017 ( -0.143 -0.143 0.000) 0.203 2.019 ( -12.374 -12.374 0.000) 17.499 2.333 ( -3.296 -3.296 0.000) 4.662 2.406 ( -0.304 -0.304 0.000) 0.430 2.520 ( 4.091 4.091 0.000) 5.786 2.576 ( -13.468 -13.468 0.000) 19.047 2.600 ( -7.210 -7.210 0.000) 10.196 2.695 ( -8.777 -8.777 0.000) 12.412 2.709 ( 10.708 10.708 0.000) 15.143 3.006 ( -0.208 -0.208 0.000) 0.295 3.277 ( -0.747 -0.747 0.000) 1.056 3.311 ( 1.337 1.337 0.000) 1.891 3.352 ( 0.650 0.650 0.000) 0.920 3.381 ( 6.020 6.020 0.000) 8.514 3.597 ( 5.713 5.713 0.000) 8.079 3.746 ( 9.569 9.569 0.000) 13.533 3.748 ( 6.966 6.966 0.000) 9.852 3.867 ( 5.157 5.157 0.000) 7.293 3.870 ( 1.479 1.479 0.000) 2.092 3.883 ( 3.623 3.623 0.000) 5.124 4.125 ( 10.510 10.510 0.000) 14.863 4.214 ( 9.352 9.352 0.000) 13.226 4.339 ( -7.767 -7.767 0.000) 10.984 4.349 ( -7.574 -7.574 0.000) 10.711 4.457 ( -3.403 -3.403 0.000) 4.813 4.551 ( -0.356 -0.356 0.000) 0.504 4.599 ( 2.574 2.574 0.000) 3.641 4.655 ( -1.019 -1.019 0.000) 1.441 4.672 ( -3.816 -3.816 0.000) 5.396 4.703 ( -7.055 -7.055 0.000) 9.978 4.870 ( -4.869 -4.869 0.000) 6.886 4.942 ( -2.795 -2.795 0.000) 3.952 5.000 ( -0.071 -0.071 0.000) 0.100 5.012 ( -0.609 -0.609 0.000) 0.862 5.141 ( -4.993 -4.993 0.000) 7.061 5.144 ( -0.842 -0.842 0.000) 1.191 5.244 ( 3.543 3.543 0.000) 5.011 5.255 ( 3.266 3.266 0.000) 4.618 5.283 ( 2.217 2.217 0.000) 3.135 5.499 ( -2.125 -2.125 0.000) 3.005 5.617 ( -5.429 -5.429 0.000) 7.678 5.626 ( -5.194 -5.194 0.000) 7.346 5.798 ( 0.977 0.977 0.000) 1.382 5.813 ( 0.477 0.477 0.000) 0.674 5.888 ( 2.300 2.300 0.000) 3.252 5.944 ( 0.664 0.664 0.000) 0.938 6.171 ( 2.526 2.526 0.000) 3.572 6.215 ( -1.509 -1.509 0.000) 2.135 6.319 ( 1.028 1.028 0.000) 1.454 6.392 ( 1.879 1.879 0.000) 2.657 6.458 ( 0.948 0.948 0.000) 1.340 6.477 ( 1.570 1.570 0.000) 2.221 6.612 ( 0.038 0.038 0.000) 0.054 6.708 ( -2.214 -2.214 0.000) 3.132 8.191 ( 0.347 0.347 0.000) 0.490 8.222 ( 1.040 1.040 0.000) 1.471 8.252 ( -0.120 -0.120 0.000) 0.170 8.332 ( -2.346 -2.346 0.000) 3.318 8.947 ( 0.373 0.373 0.000) 0.527 8.981 ( -0.376 -0.376 0.000) 0.531 9.060 ( 0.969 0.969 0.000) 1.370 9.098 ( 0.121 0.121 0.000) 0.171 9.854 ( 0.586 0.586 0.000) 0.828 9.859 ( 0.053 0.053 0.000) 0.075 9.864 ( -0.213 -0.213 0.000) 0.301 9.864 ( 0.416 0.416 0.000) 0.588 9.953 ( -1.074 -1.074 0.000) 1.519 9.977 ( -1.391 -1.391 0.000) 1.967 10.066 ( 2.624 2.624 0.000) 3.711 10.244 ( -0.863 -0.863 0.000) 1.221 ======================= Grid point 7 (5/24) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 13.672 7.279 0.000) 15.489 0.842 ( 19.681 0.583 0.000) 19.689 0.998 ( -11.310 4.958 0.000) 12.349 1.158 ( 0.022 2.200 0.000) 2.200 1.191 ( -5.041 1.944 0.000) 5.403 1.236 ( -12.898 1.051 0.000) 12.940 1.239 ( 6.253 1.358 0.000) 6.398 1.334 ( -4.130 -2.102 0.000) 4.634 1.495 ( 6.262 -7.289 0.000) 9.610 1.527 ( 13.096 10.957 0.000) 17.075 1.587 ( 0.925 -3.603 0.000) 3.720 1.761 ( -10.799 -7.587 0.000) 13.198 1.784 ( 3.766 2.001 0.000) 4.264 1.825 ( 6.163 1.513 0.000) 6.346 1.866 ( -4.451 -3.455 0.000) 5.634 1.964 ( -4.878 6.074 0.000) 7.791 2.192 ( -6.397 -6.398 0.000) 9.048 2.276 ( -12.313 -11.713 0.000) 16.994 2.404 ( 2.834 -2.533 0.000) 3.800 2.503 ( -6.092 -4.193 0.000) 7.396 2.587 ( 2.491 -13.866 0.000) 14.089 2.619 ( 0.373 -11.437 0.000) 11.443 2.934 ( 9.382 10.425 0.000) 14.025 3.017 ( 0.889 6.643 0.000) 6.702 3.228 ( -2.611 6.595 0.000) 7.093 3.270 ( -6.480 9.643 0.000) 11.618 3.329 ( 1.139 4.463 0.000) 4.606 3.377 ( -3.339 6.631 0.000) 7.424 3.815 ( 12.937 5.945 0.000) 14.237 3.888 ( 6.519 3.768 0.000) 7.529 3.944 ( 8.707 7.734 0.000) 11.646 3.999 ( 9.266 5.265 0.000) 10.657 4.024 ( 4.259 -1.029 0.000) 4.381 4.029 ( 2.730 0.370 0.000) 2.755 4.123 ( -8.384 0.160 0.000) 8.385 4.183 ( -6.550 -5.892 0.000) 8.810 4.261 ( -3.464 3.726 0.000) 5.087 4.291 ( -1.217 4.346 0.000) 4.513 4.469 ( 3.881 -2.106 0.000) 4.415 4.521 ( 0.508 2.244 0.000) 2.301 4.550 ( -2.100 -2.553 0.000) 3.306 4.587 ( -2.082 -4.328 0.000) 4.803 4.634 ( -0.775 4.668 0.000) 4.732 4.640 ( -3.494 -5.466 0.000) 6.488 4.810 ( -0.325 -5.535 0.000) 5.545 4.848 ( -4.806 1.819 0.000) 5.138 4.955 ( -2.566 -1.590 0.000) 3.019 4.957 ( -2.860 -4.747 0.000) 5.542 5.102 ( 0.845 -6.368 0.000) 6.424 5.122 ( -0.754 -1.493 0.000) 1.672 5.338 ( 4.363 1.235 0.000) 4.535 5.358 ( 4.906 -2.077 0.000) 5.327 5.364 ( 5.714 -1.250 0.000) 5.850 5.434 ( -3.682 -0.896 0.000) 3.790 5.499 ( -6.287 -5.728 0.000) 8.505 5.505 ( -5.257 -3.758 0.000) 6.462 5.810 ( 0.305 1.458 0.000) 1.490 5.816 ( -0.210 1.147 0.000) 1.166 5.922 ( 1.310 3.406 0.000) 3.649 5.944 ( -0.617 2.454 0.000) 2.530 6.212 ( 0.506 -4.435 0.000) 4.464 6.213 ( 0.866 -4.277 0.000) 4.364 6.360 ( 2.531 1.726 0.000) 3.063 6.405 ( -1.235 3.278 0.000) 3.503 6.494 ( 3.313 4.213 0.000) 5.360 6.548 ( 4.350 -1.042 0.000) 4.473 6.571 ( -3.312 3.874 0.000) 5.096 6.640 ( -4.033 -2.028 0.000) 4.514 8.214 ( 1.766 -0.768 0.000) 1.926 8.242 ( 0.851 0.968 0.000) 1.289 8.246 ( -0.608 0.722 0.000) 0.944 8.274 ( -2.644 -2.015 0.000) 3.325 8.958 ( 0.594 0.214 0.000) 0.632 8.971 ( -0.597 -0.074 0.000) 0.601 9.083 ( 1.012 0.692 0.000) 1.226 9.097 ( -0.312 0.375 0.000) 0.488 9.860 ( 0.023 -0.288 0.000) 0.289 9.860 ( -0.012 -0.263 0.000) 0.263 9.871 ( 0.619 0.127 0.000) 0.632 9.874 ( 0.321 0.281 0.000) 0.427 9.940 ( -0.165 -2.096 0.000) 2.103 9.950 ( -1.048 -2.167 0.000) 2.407 10.130 ( 3.302 2.783 0.000) 4.318 10.199 ( -3.020 1.581 0.000) 3.409 ======================= Grid point 12 (6/24) ======================= q-point: ( 0.40 0.40 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 10.470 10.470 0.000) 14.806 0.941 ( 7.647 7.647 0.000) 10.814 1.125 ( -0.223 -0.223 0.000) 0.316 1.134 ( -7.494 -7.494 0.000) 10.598 1.157 ( 1.710 1.710 0.000) 2.418 1.238 ( -0.270 -0.270 0.000) 0.381 1.239 ( -0.017 -0.017 0.000) 0.024 1.270 ( -3.143 -3.143 0.000) 4.445 1.387 ( 0.244 0.244 0.000) 0.346 1.519 ( -9.965 -9.965 0.000) 14.093 1.700 ( 7.310 7.310 0.000) 10.338 1.757 ( -1.793 -1.793 0.000) 2.536 1.790 ( -1.025 -1.025 0.000) 1.449 1.791 ( 10.612 10.612 0.000) 15.008 1.936 ( 7.041 7.041 0.000) 9.957 2.016 ( -2.424 -2.424 0.000) 3.429 2.028 ( -10.290 -10.290 0.000) 14.553 2.101 ( -5.204 -5.204 0.000) 7.359 2.311 ( -3.167 -3.167 0.000) 4.478 2.402 ( -8.081 -8.081 0.000) 11.429 2.416 ( -1.269 -1.269 0.000) 1.795 2.430 ( -2.706 -2.706 0.000) 3.826 3.121 ( 5.665 5.665 0.000) 8.011 3.138 ( 3.450 3.450 0.000) 4.880 3.309 ( 3.334 3.334 0.000) 4.714 3.367 ( -0.089 -0.089 0.000) 0.126 3.423 ( 3.896 3.896 0.000) 5.510 3.472 ( 0.425 0.425 0.000) 0.602 3.920 ( -0.193 -0.193 0.000) 0.273 3.966 ( 7.132 7.132 0.000) 10.086 3.992 ( -6.165 -6.165 0.000) 8.718 4.054 ( 4.517 4.517 0.000) 6.388 4.068 ( 2.487 2.487 0.000) 3.518 4.083 ( -3.477 -3.477 0.000) 4.917 4.173 ( 11.095 11.095 0.000) 15.690 4.180 ( 7.858 7.858 0.000) 11.113 4.344 ( -1.441 -1.441 0.000) 2.038 4.420 ( -2.119 -2.119 0.000) 2.996 4.434 ( 2.229 2.229 0.000) 3.152 4.434 ( -2.674 -2.674 0.000) 3.782 4.482 ( -3.823 -3.823 0.000) 5.406 4.588 ( -7.257 -7.257 0.000) 10.263 4.593 ( 6.356 6.356 0.000) 8.988 4.618 ( -0.085 -0.085 0.000) 0.120 4.676 ( -1.891 -1.891 0.000) 2.674 4.813 ( -8.889 -8.889 0.000) 12.572 4.913 ( 1.988 1.988 0.000) 2.811 4.953 ( -0.941 -0.941 0.000) 1.331 4.969 ( -1.020 -1.020 0.000) 1.443 5.039 ( -4.923 -4.923 0.000) 6.962 5.344 ( 0.551 0.551 0.000) 0.779 5.369 ( 1.630 1.630 0.000) 2.305 5.384 ( 2.013 2.013 0.000) 2.847 5.386 ( -3.578 -3.578 0.000) 5.061 5.407 ( -1.816 -1.816 0.000) 2.568 5.436 ( -2.694 -2.694 0.000) 3.810 5.829 ( 0.390 0.390 0.000) 0.552 5.831 ( 0.227 0.227 0.000) 0.321 5.975 ( 1.332 1.332 0.000) 1.883 5.981 ( 0.725 0.725 0.000) 1.025 6.158 ( -0.804 -0.804 0.000) 1.136 6.160 ( -0.941 -0.941 0.000) 1.331 6.418 ( 3.418 3.418 0.000) 4.834 6.485 ( 0.962 0.962 0.000) 1.360 6.492 ( 0.492 0.492 0.000) 0.696 6.577 ( -3.734 -3.734 0.000) 5.281 6.581 ( 2.363 2.363 0.000) 3.342 6.608 ( -0.125 -0.125 0.000) 0.176 8.204 ( 0.189 0.189 0.000) 0.267 8.227 ( -1.853 -1.853 0.000) 2.621 8.263 ( 0.618 0.618 0.000) 0.874 8.263 ( 0.491 0.491 0.000) 0.694 8.963 ( 0.267 0.267 0.000) 0.378 8.968 ( -0.184 -0.184 0.000) 0.260 9.098 ( 0.594 0.594 0.000) 0.839 9.104 ( 0.094 0.094 0.000) 0.133 9.856 ( -0.134 -0.134 0.000) 0.190 9.856 ( -0.120 -0.120 0.000) 0.169 9.875 ( 0.287 0.287 0.000) 0.406 9.878 ( 0.090 0.090 0.000) 0.128 9.910 ( -0.655 -0.655 0.000) 0.927 9.914 ( -1.046 -1.046 0.000) 1.479 10.182 ( 1.978 1.978 0.000) 2.797 10.210 ( -0.546 -0.546 0.000) 0.772 ======================= Grid point 25 (7/24) ======================= 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( -0.000 -0.000 14.109) 14.109 0.277 ( 0.000 0.000 14.109) 14.109 0.589 ( 0.000 0.000 29.879) 29.879 1.229 ( -0.000 0.000 -1.522) 1.522 1.229 ( 0.000 0.000 -1.522) 1.522 1.235 ( 0.000 0.000 3.342) 3.342 1.273 ( 0.000 0.000 2.009) 2.009 1.389 ( 0.000 0.000 1.313) 1.313 1.389 ( 0.000 0.000 1.313) 1.313 1.465 ( -0.000 -0.000 5.383) 5.383 1.706 ( 0.000 0.000 1.682) 1.682 1.706 ( 0.000 0.000 1.682) 1.682 1.962 ( -0.000 0.000 -0.811) 0.811 1.962 ( 0.000 0.000 -0.811) 0.811 2.123 ( 0.000 0.000 -2.657) 2.657 2.300 ( -0.000 -0.000 -5.834) 5.834 2.323 ( -0.000 0.000 -3.905) 3.905 2.323 ( 0.000 0.000 -3.905) 3.905 2.524 ( 0.000 0.000 8.261) 8.261 2.524 ( -0.000 0.000 8.261) 8.261 2.576 ( 0.000 0.000 -10.988) 10.988 2.780 ( 0.000 0.000 -9.941) 9.941 3.104 ( 0.000 0.000 4.830) 4.830 3.195 ( 0.000 0.000 11.196) 11.196 3.238 ( 0.000 0.000 3.678) 3.678 3.261 ( 0.000 0.000 -2.249) 2.249 3.261 ( 0.000 0.000 -2.249) 2.249 3.365 ( -0.000 0.000 5.209) 5.209 3.476 ( -0.000 -0.000 -1.320) 1.320 3.476 ( 0.000 0.000 -1.320) 1.320 3.618 ( 0.000 0.000 2.501) 2.501 3.785 ( -0.000 -0.000 -1.962) 1.962 3.785 ( 0.000 0.000 -1.962) 1.962 3.793 ( -0.000 0.000 4.895) 4.895 3.797 ( 0.000 -0.000 1.638) 1.638 3.826 ( -0.000 0.000 1.149) 1.149 4.469 ( 0.000 0.000 -4.687) 4.687 4.553 ( 0.000 0.000 1.201) 1.201 4.553 ( -0.000 -0.000 1.201) 1.201 4.586 ( 0.000 0.000 2.173) 2.173 4.586 ( 0.000 -0.000 2.173) 2.173 4.590 ( 0.000 0.000 -1.124) 1.124 4.743 ( -0.000 -0.000 -0.573) 0.573 4.758 ( 0.000 0.000 5.840) 5.840 4.912 ( 0.000 0.000 0.779) 0.779 4.958 ( -0.000 -0.000 -4.896) 4.896 5.033 ( 0.000 0.000 0.792) 0.792 5.033 ( -0.000 -0.000 0.792) 0.792 5.047 ( 0.000 0.000 -10.184) 10.184 5.171 ( -0.000 0.000 1.118) 1.118 5.171 ( 0.000 0.000 1.118) 1.118 5.184 ( 0.000 0.000 -1.399) 1.399 5.389 ( 0.000 0.000 -5.314) 5.314 5.533 ( -0.000 -0.000 -2.105) 2.105 5.710 ( 0.000 0.000 -2.264) 2.264 5.710 ( 0.000 0.000 -2.264) 2.264 5.808 ( -0.000 -0.000 -1.265) 1.265 5.808 ( -0.000 -0.000 -1.265) 1.265 5.819 ( -0.000 -0.000 0.612) 0.612 5.928 ( -0.000 0.000 -0.555) 0.555 6.259 ( 0.000 0.000 1.124) 1.124 6.259 ( 0.000 0.000 1.124) 1.124 6.382 ( 0.000 0.000 6.573) 6.573 6.412 ( 0.000 0.000 1.805) 1.805 6.430 ( 0.000 0.000 -0.436) 0.436 6.430 ( -0.000 -0.000 -0.436) 0.436 6.738 ( 0.000 0.000 -1.795) 1.795 6.954 ( -0.000 -0.000 -1.764) 1.764 8.182 ( 0.000 0.000 -0.031) 0.031 8.193 ( -0.000 0.000 -0.331) 0.331 8.268 ( 0.000 0.000 0.811) 0.811 8.378 ( 0.000 0.000 -0.675) 0.675 8.940 ( 0.000 0.000 0.164) 0.164 8.997 ( 0.000 0.000 0.596) 0.596 9.029 ( -0.000 -0.000 -0.948) 0.948 9.091 ( 0.000 0.000 -0.500) 0.500 9.843 ( 0.000 0.000 0.451) 0.451 9.843 ( 0.000 0.000 0.451) 0.451 9.858 ( 0.000 0.000 0.451) 0.451 9.858 ( 0.000 0.000 0.451) 0.451 9.974 ( 0.000 0.000 -0.520) 0.520 9.974 ( -0.000 -0.000 -0.520) 0.520 10.002 ( 0.000 0.000 -0.677) 0.677 10.002 ( 0.000 0.000 -0.677) 0.677 ======================= Grid point 26 (8/24) ======================= q-point: ( 0.20 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 11.376 0.000 9.041) 14.531 0.531 ( 17.819 0.000 7.307) 19.259 0.873 ( 20.272 0.000 19.343) 28.020 1.173 ( -2.757 0.000 -0.859) 2.888 1.202 ( -4.474 0.000 0.857) 4.555 1.272 ( 3.779 0.000 2.654) 4.618 1.321 ( -5.603 0.000 1.560) 5.816 1.327 ( 0.792 0.000 4.405) 4.476 1.387 ( -0.199 0.000 0.394) 0.441 1.483 ( 3.219 0.000 0.665) 3.287 1.684 ( -1.487 0.000 1.518) 2.124 1.748 ( 2.242 0.000 1.023) 2.465 1.894 ( -4.209 0.000 0.154) 4.211 1.905 ( -5.809 0.000 0.048) 5.809 2.069 ( -3.473 0.000 1.154) 3.660 2.197 ( -9.813 0.000 -2.536) 10.135 2.305 ( -3.917 0.000 -3.215) 5.068 2.386 ( 1.031 0.000 -1.609) 1.911 2.481 ( 1.788 0.000 2.915) 3.419 2.535 ( 6.702 0.000 -3.388) 7.510 2.668 ( 1.818 0.000 -2.136) 2.805 2.747 ( -1.146 0.000 -8.401) 8.479 2.845 ( -12.922 0.000 5.369) 13.993 3.160 ( -4.051 0.000 11.754) 12.433 3.186 ( -0.780 0.000 -1.847) 2.005 3.245 ( -8.106 0.000 -3.690) 8.906 3.295 ( -2.721 0.000 2.110) 3.444 3.334 ( -1.487 0.000 0.064) 1.489 3.561 ( 2.485 0.000 2.162) 3.293 3.613 ( 12.481 0.000 1.868) 12.620 3.641 ( 6.695 0.000 -0.054) 6.696 3.783 ( 4.664 0.000 1.952) 5.056 3.905 ( 7.876 0.000 -2.663) 8.314 3.942 ( 13.633 0.000 -1.978) 13.776 3.991 ( 10.546 0.000 0.316) 10.551 3.999 ( 9.250 0.000 -0.456) 9.261 4.397 ( -5.938 0.000 -3.785) 7.042 4.423 ( -10.455 0.000 -0.536) 10.468 4.519 ( -3.877 0.000 1.960) 4.344 4.537 ( -2.532 0.000 1.062) 2.745 4.595 ( 1.238 0.000 3.166) 3.399 4.694 ( -4.452 0.000 -2.219) 4.975 4.713 ( -1.899 0.000 3.924) 4.359 4.775 ( 5.699 0.000 -2.242) 6.124 4.878 ( 0.507 0.000 -2.207) 2.264 4.892 ( -5.386 0.000 -4.503) 7.020 4.971 ( -5.816 0.000 0.379) 5.829 5.038 ( -0.061 0.000 1.697) 1.698 5.114 ( 2.716 0.000 -5.881) 6.477 5.132 ( -0.417 0.000 -1.280) 1.346 5.234 ( 4.620 0.000 -1.543) 4.871 5.235 ( -0.490 0.000 -0.564) 0.747 5.300 ( 0.694 0.000 0.156) 0.711 5.502 ( -2.716 0.000 -2.430) 3.644 5.692 ( -2.257 0.000 -0.943) 2.446 5.730 ( 1.568 0.000 -0.066) 1.569 5.817 ( -1.235 0.000 0.964) 1.567 5.826 ( 1.577 0.000 -0.902) 1.817 5.859 ( -2.480 0.000 3.038) 3.922 5.927 ( -0.339 0.000 -0.411) 0.533 6.170 ( 0.460 0.000 3.578) 3.607 6.284 ( 1.998 0.000 1.394) 2.437 6.356 ( -1.521 0.000 4.180) 4.448 6.381 ( -2.088 0.000 1.496) 2.569 6.439 ( 1.362 0.000 -1.583) 2.088 6.442 ( 0.118 0.000 0.446) 0.461 6.668 ( -9.081 0.000 5.592) 10.665 6.716 ( -2.128 0.000 -1.526) 2.618 8.194 ( 1.267 0.000 -0.208) 1.284 8.199 ( 0.591 0.000 -0.266) 0.648 8.259 ( -0.732 0.000 0.657) 0.983 8.353 ( -2.226 0.000 -0.602) 2.306 8.945 ( 0.456 0.000 0.211) 0.502 8.991 ( -0.548 0.000 0.551) 0.777 9.039 ( 0.988 0.000 -0.962) 1.379 9.088 ( -0.114 0.000 -0.800) 0.808 9.853 ( 0.813 0.000 0.536) 0.974 9.863 ( 0.416 0.000 0.377) 0.562 9.864 ( 0.513 0.000 0.551) 0.752 9.871 ( 0.330 0.000 0.246) 0.411 9.972 ( -0.183 0.000 -0.523) 0.554 9.994 ( -0.659 0.000 -0.673) 0.942 10.020 ( 1.724 0.000 -0.915) 1.951 10.126 ( 4.176 0.000 -7.565) 8.641 ======================= Grid point 27 (9/24) ======================= q-point: ( 0.40 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 14.452 0.000 4.993) 15.290 0.911 ( 16.990 0.000 3.850) 17.421 0.976 ( -12.053 0.000 3.551) 12.565 1.144 ( 0.583 0.000 1.417) 1.532 1.184 ( -7.191 0.000 1.216) 7.293 1.242 ( -8.305 0.000 4.375) 9.387 1.297 ( 10.126 0.000 8.876) 13.466 1.385 ( -0.380 0.000 1.789) 1.829 1.424 ( 13.353 0.000 3.897) 13.910 1.593 ( 6.037 0.000 -2.956) 6.722 1.684 ( -0.688 0.000 0.405) 0.799 1.708 ( -4.585 0.000 -4.434) 6.378 1.744 ( -5.998 0.000 2.702) 6.579 1.911 ( -14.552 0.000 3.921) 15.071 1.919 ( 4.738 0.000 5.785) 7.477 2.001 ( -3.124 0.000 6.287) 7.020 2.259 ( 2.315 0.000 -2.401) 3.335 2.417 ( 3.093 0.000 -3.693) 4.817 2.447 ( -13.859 0.000 -0.686) 13.876 2.496 ( -3.075 0.000 -3.815) 4.900 2.731 ( 9.486 0.000 -4.806) 10.635 2.825 ( 2.696 0.000 1.955) 3.330 2.827 ( 9.252 0.000 -2.899) 9.696 3.043 ( -6.166 0.000 5.505) 8.265 3.055 ( -6.915 0.000 5.132) 8.612 3.060 ( -11.131 0.000 0.234) 11.134 3.243 ( 0.746 0.000 -2.369) 2.484 3.282 ( -2.401 0.000 -1.353) 2.756 3.774 ( 13.718 0.000 2.202) 13.894 3.845 ( 9.706 0.000 -1.277) 9.790 3.871 ( 9.496 0.000 1.387) 9.596 3.920 ( 8.096 0.000 1.245) 8.191 4.028 ( 2.639 0.000 -3.825) 4.647 4.043 ( -7.713 0.000 -1.673) 7.892 4.104 ( -6.076 0.000 1.528) 6.265 4.106 ( -1.843 0.000 -0.316) 1.870 4.280 ( 4.752 0.000 -2.560) 5.397 4.333 ( 0.878 0.000 -0.321) 0.934 4.460 ( -0.190 0.000 -0.872) 0.892 4.506 ( -1.376 0.000 2.336) 2.711 4.609 ( 0.271 0.000 -3.400) 3.411 4.613 ( -0.051 0.000 5.306) 5.306 4.635 ( -3.420 0.000 5.612) 6.572 4.742 ( -8.352 0.000 -3.041) 8.888 4.768 ( -1.215 0.000 0.332) 1.260 4.816 ( -6.466 0.000 -0.546) 6.489 5.009 ( 6.607 0.000 -6.027) 8.943 5.036 ( 0.552 0.000 1.615) 1.707 5.067 ( -2.266 0.000 2.005) 3.026 5.131 ( -5.382 0.000 -3.686) 6.523 5.246 ( 6.036 0.000 -6.827) 9.113 5.332 ( 0.683 0.000 -4.666) 4.716 5.450 ( 8.875 0.000 3.808) 9.657 5.464 ( 2.495 0.000 0.602) 2.566 5.597 ( -6.633 0.000 1.382) 6.776 5.647 ( -9.542 0.000 6.727) 11.675 5.786 ( 1.979 0.000 0.433) 2.026 5.823 ( -1.283 0.000 1.984) 2.363 5.867 ( 2.137 0.000 -0.457) 2.185 5.908 ( -1.512 0.000 -0.290) 1.539 6.301 ( 7.836 0.000 -2.678) 8.281 6.308 ( 0.461 0.000 2.224) 2.272 6.335 ( -1.985 0.000 1.421) 2.441 6.371 ( 2.710 0.000 0.705) 2.800 6.424 ( -1.841 0.000 0.489) 1.905 6.435 ( -3.728 0.000 -3.347) 5.010 6.589 ( 1.162 0.000 1.293) 1.739 6.654 ( -3.594 0.000 -0.944) 3.716 8.217 ( 1.004 0.000 -0.052) 1.006 8.234 ( 2.494 0.000 -0.344) 2.517 8.239 ( -1.092 0.000 0.300) 1.132 8.294 ( -3.045 0.000 -0.458) 3.079 8.958 ( 0.774 0.000 0.322) 0.838 8.976 ( -0.828 0.000 0.446) 0.941 9.064 ( 1.147 0.000 -1.082) 1.576 9.082 ( -0.521 0.000 -1.043) 1.166 9.871 ( 0.252 0.000 0.443) 0.510 9.871 ( 0.670 0.000 0.714) 0.979 9.873 ( -0.021 0.000 0.451) 0.452 9.875 ( 0.290 0.000 0.733) 0.789 9.969 ( 0.058 0.000 -0.598) 0.601 9.978 ( -0.725 0.000 -0.673) 0.989 10.071 ( 2.940 0.000 -1.695) 3.393 10.130 ( -2.175 0.000 -3.539) 4.153 ======================= Grid point 31 (10/24) ======================= q-point: ( 0.20 0.20 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 9.876 9.876 6.546) 15.425 0.544 ( 8.588 8.588 8.833) 15.018 1.081 ( 10.418 10.418 10.281) 17.965 1.163 ( -1.005 -1.005 0.650) 1.563 1.206 ( 0.293 0.293 0.215) 0.466 1.310 ( -2.763 -2.763 2.889) 4.860 1.321 ( 6.267 6.267 2.753) 9.280 1.363 ( -0.564 -0.564 3.503) 3.592 1.409 ( 2.458 2.458 0.422) 3.502 1.440 ( 1.915 1.915 2.942) 3.998 1.677 ( -10.914 -10.914 0.886) 15.460 1.718 ( 0.287 0.287 0.622) 0.743 1.756 ( 1.543 1.543 1.439) 2.614 1.964 ( -2.082 -2.082 -0.851) 3.065 2.022 ( -10.238 -10.238 -0.549) 14.489 2.048 ( -0.491 -0.491 2.476) 2.571 2.343 ( -2.552 -2.552 0.477) 3.641 2.389 ( -1.315 -1.315 -1.057) 2.140 2.522 ( 1.199 1.199 -2.543) 3.056 2.547 ( -1.423 -1.423 -0.934) 2.219 2.584 ( -6.692 -6.692 -3.509) 10.093 2.683 ( -7.485 -7.485 3.536) 11.160 2.724 ( 4.633 4.633 0.806) 6.602 3.095 ( -3.243 -3.243 7.430) 8.732 3.223 ( -0.225 -0.225 -4.265) 4.277 3.242 ( 1.708 1.708 -4.612) 5.206 3.387 ( -0.686 -0.686 2.802) 2.965 3.403 ( 2.640 2.640 0.235) 3.741 3.591 ( 6.162 6.162 -0.749) 8.747 3.737 ( 7.148 7.148 -0.688) 10.132 3.743 ( 6.913 6.913 -0.668) 9.799 3.849 ( 3.326 3.326 -0.228) 4.710 3.868 ( 4.025 4.025 -0.396) 5.706 3.896 ( 5.147 5.147 1.295) 7.393 4.130 ( 10.086 10.086 0.110) 14.264 4.186 ( 7.426 7.426 -2.634) 10.827 4.313 ( -6.566 -6.566 -2.580) 9.638 4.358 ( -5.000 -5.000 1.351) 7.200 4.489 ( -2.288 -2.288 3.169) 4.530 4.567 ( -0.253 -0.253 1.140) 1.194 4.622 ( 1.986 1.986 1.839) 3.357 4.644 ( -4.169 -4.169 -2.481) 6.397 4.689 ( -4.816 -4.816 -0.605) 6.837 4.712 ( -1.739 -1.739 5.042) 5.610 4.779 ( -3.869 -3.869 -6.569) 8.549 4.934 ( 0.338 0.338 -2.609) 2.652 4.976 ( -2.143 -2.143 1.646) 3.448 5.027 ( -0.403 -0.403 1.677) 1.771 5.147 ( -6.292 -6.292 -1.889) 9.096 5.152 ( 1.176 1.176 -3.191) 3.599 5.173 ( 2.027 2.027 -3.184) 4.284 5.234 ( 2.360 2.360 -1.528) 3.671 5.300 ( 2.461 2.461 1.400) 3.752 5.474 ( -2.498 -2.498 -3.000) 4.634 5.629 ( -4.153 -4.153 0.102) 5.874 5.733 ( -3.432 -3.432 6.123) 7.813 5.813 ( -1.415 -1.415 1.956) 2.799 5.824 ( 0.576 0.576 1.010) 1.297 5.876 ( 2.283 2.283 -1.169) 3.434 5.938 ( 0.616 0.616 -0.582) 1.047 6.179 ( 1.395 1.395 1.499) 2.477 6.236 ( -1.213 -1.213 2.100) 2.712 6.350 ( -0.156 -0.156 3.027) 3.035 6.384 ( 0.909 0.909 -0.471) 1.370 6.455 ( 0.912 0.912 -0.221) 1.308 6.463 ( 1.535 1.535 -0.792) 2.310 6.640 ( -2.373 -2.373 1.932) 3.873 6.693 ( -2.092 -2.092 -1.535) 3.333 8.191 ( 0.381 0.381 0.046) 0.541 8.215 ( 1.000 1.000 -0.568) 1.525 8.258 ( -0.240 -0.240 0.524) 0.624 8.327 ( -2.241 -2.241 -0.473) 3.204 8.949 ( 0.406 0.406 0.248) 0.626 8.986 ( -0.406 -0.406 0.519) 0.774 9.050 ( 0.912 0.912 -1.032) 1.652 9.088 ( 0.049 0.049 -0.929) 0.932 9.855 ( 0.238 0.238 0.231) 0.408 9.860 ( -0.044 -0.044 0.003) 0.062 9.869 ( 0.466 0.466 0.905) 1.119 9.877 ( 0.391 0.391 0.923) 1.076 9.949 ( -1.042 -1.042 -0.446) 1.540 9.971 ( -1.356 -1.356 -0.618) 2.015 10.055 ( 2.426 2.426 -1.145) 3.617 10.174 ( 1.612 1.612 -5.822) 6.253 ======================= Grid point 32 (11/24) ======================= q-point: ( 0.40 0.20 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 12.460 6.640 4.311) 14.762 0.878 ( 17.602 -0.313 3.561) 17.961 1.017 ( -10.448 3.938 2.637) 11.473 1.160 ( 0.323 1.018 -0.244) 1.096 1.202 ( -6.147 0.843 1.272) 6.333 1.234 ( -6.100 -1.487 1.410) 6.435 1.334 ( -2.290 0.208 6.117) 6.535 1.366 ( -2.138 -2.281 3.007) 4.338 1.480 ( 4.506 -5.492 -0.998) 7.174 1.554 ( 5.460 5.181 0.375) 7.537 1.613 ( 6.188 3.735 4.534) 8.532 1.754 ( -0.796 -0.591 1.650) 1.925 1.787 ( 2.902 1.739 0.985) 3.524 1.866 ( -3.541 -2.411 3.223) 5.361 1.926 ( 1.712 -3.069 3.989) 5.316 2.006 ( -3.513 4.001 4.223) 6.796 2.202 ( -6.781 -4.404 1.421) 8.210 2.282 ( -10.065 -9.563 1.147) 13.931 2.394 ( -0.106 -1.278 -1.914) 2.304 2.471 ( -5.593 -3.474 -3.823) 7.613 2.617 ( 3.025 -12.126 3.187) 12.897 2.647 ( 1.736 -9.792 3.075) 10.409 2.917 ( 9.571 9.472 -1.925) 13.603 3.049 ( -1.872 4.352 2.814) 5.510 3.204 ( -1.403 6.782 -3.928) 7.962 3.247 ( -2.706 7.278 -1.218) 7.860 3.297 ( -2.120 3.949 -1.414) 4.699 3.345 ( -4.769 5.887 -2.821) 8.084 3.804 ( 11.161 2.246 -1.636) 11.502 3.889 ( 7.077 3.106 -0.634) 7.754 3.919 ( 5.517 5.472 -1.752) 7.965 3.940 ( 6.248 0.148 -2.853) 6.870 4.014 ( 3.070 -0.512 -0.939) 3.251 4.049 ( 4.883 4.849 -0.005) 6.882 4.127 ( -5.119 1.107 -0.304) 5.246 4.168 ( -5.285 -6.466 -1.202) 8.437 4.288 ( -2.364 7.144 2.130) 7.821 4.311 ( -0.269 5.084 2.126) 5.518 4.506 ( 1.648 1.930 -1.143) 2.783 4.510 ( -0.380 -1.764 1.762) 2.522 4.561 ( -1.412 -3.832 -1.192) 4.254 4.579 ( -0.253 -5.269 0.484) 5.297 4.642 ( -3.726 -2.363 2.611) 5.126 4.674 ( -1.380 3.813 3.836) 5.582 4.790 ( 2.506 -5.017 -1.184) 5.732 4.849 ( -5.762 1.712 0.082) 6.011 4.925 ( -0.877 -1.513 -2.421) 2.987 4.969 ( -4.356 -4.804 0.189) 6.487 5.096 ( 0.671 -4.621 -0.470) 4.693 5.119 ( -1.547 0.535 0.571) 1.734 5.260 ( 4.556 1.248 -6.652) 8.159 5.308 ( 2.152 -1.054 -3.622) 4.343 5.407 ( 4.027 -2.291 1.195) 4.784 5.429 ( 1.763 -2.455 0.891) 3.151 5.523 ( -5.209 -5.293 1.613) 7.599 5.592 ( -7.592 -4.504 6.877) 11.190 5.816 ( 0.779 1.755 0.642) 2.025 5.831 ( -0.342 0.641 1.257) 1.452 5.915 ( 1.516 3.041 -0.786) 3.488 5.938 ( -0.610 2.117 -0.599) 2.283 6.220 ( 1.439 -3.248 0.957) 3.679 6.232 ( 0.022 -4.112 1.978) 4.563 6.369 ( 1.823 1.510 0.848) 2.514 6.399 ( -0.291 3.200 -0.602) 3.270 6.477 ( 1.858 3.294 -1.333) 4.010 6.506 ( 1.196 2.397 -2.789) 3.867 6.589 ( -1.087 0.147 0.443) 1.183 6.632 ( -3.395 -2.021 -0.923) 4.058 8.214 ( 1.732 -0.668 0.029) 1.856 8.237 ( 0.930 0.844 -0.425) 1.326 8.248 ( -0.719 0.594 0.119) 0.940 8.272 ( -2.588 -1.858 -0.251) 3.196 8.961 ( 0.645 0.229 0.338) 0.764 8.975 ( -0.645 -0.081 0.440) 0.785 9.072 ( 0.988 0.655 -1.127) 1.636 9.086 ( -0.358 0.336 -1.093) 1.199 9.860 ( 0.156 -0.437 0.136) 0.484 9.861 ( 0.015 -0.536 0.126) 0.551 9.882 ( 0.629 0.462 1.090) 1.341 9.886 ( 0.303 0.456 1.106) 1.234 9.935 ( -0.229 -1.997 -0.485) 2.068 9.944 ( -1.040 -2.079 -0.573) 2.394 10.112 ( 2.851 2.711 -1.780) 4.318 10.166 ( -1.912 1.962 -3.161) 4.183 ======================= Grid point 37 (12/24) ======================= q-point: ( 0.40 0.40 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 9.545 9.545 2.347) 13.702 0.955 ( 7.254 7.254 0.787) 10.288 1.117 ( -6.371 -6.371 -0.521) 9.025 1.127 ( -1.208 -1.208 -0.641) 1.824 1.140 ( 0.709 0.709 1.159) 1.532 1.218 ( -0.162 -0.162 -0.203) 0.306 1.251 ( -4.590 -4.590 1.714) 6.713 1.294 ( -4.127 -4.127 2.841) 6.491 1.452 ( 2.779 2.779 3.156) 5.041 1.551 ( -4.951 -4.951 1.724) 7.211 1.710 ( 2.702 2.702 -0.451) 3.848 1.762 ( -2.237 -2.237 0.478) 3.199 1.839 ( 2.887 2.887 5.089) 6.524 1.885 ( 9.566 9.566 9.050) 16.277 1.967 ( 7.033 7.033 3.069) 10.409 2.042 ( -4.870 -4.870 3.703) 7.820 2.069 ( -5.499 -5.499 3.361) 8.472 2.144 ( -4.886 -4.886 4.282) 8.129 2.379 ( -4.124 -4.124 7.110) 9.196 2.390 ( -1.126 -1.126 -2.487) 2.954 2.406 ( -2.059 -2.059 -2.193) 3.645 2.460 ( -7.545 -7.545 5.963) 12.223 3.104 ( 6.662 6.662 -2.027) 9.637 3.145 ( 2.752 2.752 0.843) 3.982 3.284 ( 2.651 2.651 -2.748) 4.649 3.338 ( -1.038 -1.038 -2.406) 2.819 3.361 ( 4.131 4.131 -6.043) 8.405 3.421 ( -0.313 -0.313 -5.162) 5.181 3.864 ( 3.347 3.347 -3.972) 6.180 3.943 ( -0.633 -0.633 -6.130) 6.195 3.973 ( 1.490 1.490 -4.269) 4.760 3.997 ( 2.706 2.706 1.418) 4.081 4.012 ( -2.733 -2.733 -2.511) 4.609 4.043 ( -0.228 -0.228 -3.143) 3.159 4.178 ( 5.577 5.577 -0.819) 7.929 4.189 ( 5.420 5.420 -2.575) 8.086 4.428 ( -2.202 -2.202 -0.652) 3.181 4.450 ( -2.027 -2.027 -0.353) 2.888 4.452 ( 2.548 2.548 1.326) 3.840 4.455 ( 0.553 0.553 8.514) 8.550 4.509 ( -0.185 -0.185 5.832) 5.838 4.560 ( -4.072 -4.072 -0.844) 5.820 4.577 ( 4.350 4.350 -1.034) 6.238 4.662 ( 1.180 1.180 4.175) 4.496 4.731 ( -2.746 -2.746 4.547) 5.979 4.795 ( -8.082 -8.082 -1.281) 11.501 4.908 ( 1.918 1.918 -0.437) 2.748 4.946 ( -0.804 -0.804 -0.815) 1.399 4.988 ( -0.955 -0.955 1.844) 2.286 5.059 ( -4.912 -4.912 1.995) 7.227 5.301 ( 2.136 2.136 -4.760) 5.638 5.317 ( 1.299 1.299 -2.421) 3.039 5.371 ( -1.420 -1.420 -2.887) 3.517 5.415 ( -4.173 -4.173 0.445) 5.918 5.419 ( 1.939 1.939 3.047) 4.100 5.492 ( -4.375 -4.375 4.754) 7.803 5.838 ( 0.410 0.410 0.873) 1.048 5.841 ( 0.175 0.175 0.929) 0.961 5.961 ( 1.222 1.222 -1.323) 2.176 5.969 ( 0.523 0.523 -1.221) 1.428 6.184 ( -0.520 -0.520 2.429) 2.538 6.185 ( -0.706 -0.706 2.779) 2.953 6.421 ( 3.101 3.101 0.148) 4.388 6.475 ( 1.669 1.669 -1.151) 2.626 6.488 ( 0.462 0.462 -0.501) 0.823 6.554 ( 1.991 1.991 -2.535) 3.789 6.570 ( -3.531 -3.531 -0.822) 5.060 6.587 ( -0.796 -0.796 -2.050) 2.339 8.206 ( 0.217 0.217 0.211) 0.373 8.228 ( -1.738 -1.738 0.112) 2.461 8.256 ( 0.685 0.685 -0.555) 1.117 8.261 ( 0.259 0.259 -0.327) 0.492 8.967 ( 0.289 0.289 0.380) 0.558 8.972 ( -0.200 -0.200 0.419) 0.505 9.086 ( 0.572 0.572 -1.202) 1.448 9.092 ( 0.062 0.062 -1.188) 1.191 9.853 ( -0.150 -0.150 -0.061) 0.221 9.853 ( -0.177 -0.177 -0.064) 0.258 9.890 ( 0.339 0.339 1.280) 1.367 9.893 ( 0.215 0.215 1.385) 1.418 9.907 ( -0.649 -0.649 -0.240) 0.949 9.910 ( -1.033 -1.033 -0.422) 1.521 10.162 ( 1.828 1.828 -2.009) 3.275 10.185 ( -0.209 -0.209 -2.480) 2.498 ======================= Grid point 50 (13/24) ======================= 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 0.000 0.000 12.948) 12.948 0.534 ( 0.000 0.000 12.948) 12.948 1.118 ( -0.000 0.000 24.977) 24.977 1.157 ( 0.000 0.000 -6.644) 6.644 1.157 ( 0.000 0.000 -6.644) 6.644 1.310 ( 0.000 0.000 4.242) 4.242 1.321 ( 0.000 0.000 2.713) 2.713 1.460 ( -0.000 0.000 7.092) 7.092 1.460 ( 0.000 0.000 7.092) 7.092 1.597 ( 0.000 0.000 7.953) 7.953 1.770 ( 0.000 0.000 4.629) 4.629 1.770 ( 0.000 -0.000 4.629) 4.629 1.930 ( 0.000 0.000 -2.645) 2.645 1.930 ( -0.000 -0.000 -2.645) 2.645 2.042 ( 0.000 0.000 -5.983) 5.983 2.157 ( -0.000 0.000 -8.668) 8.668 2.209 ( -0.000 -0.000 -7.870) 7.870 2.209 ( 0.000 -0.000 -7.870) 7.870 2.397 ( 0.000 0.000 -6.878) 6.878 2.574 ( -0.000 -0.000 -10.658) 10.658 2.720 ( 0.000 0.000 11.403) 11.403 2.720 ( -0.000 -0.000 11.403) 11.403 3.197 ( 0.000 0.000 -4.466) 4.466 3.197 ( 0.000 0.000 -4.466) 4.466 3.223 ( -0.000 -0.000 6.905) 6.905 3.316 ( 0.000 0.000 3.865) 3.865 3.387 ( 0.000 0.000 8.386) 8.386 3.464 ( 0.000 0.000 4.715) 4.715 3.465 ( 0.000 0.000 0.722) 0.722 3.465 ( 0.000 0.000 0.722) 0.722 3.684 ( 0.000 0.000 4.303) 4.303 3.722 ( -0.000 -0.000 -4.639) 4.639 3.722 ( 0.000 0.000 -4.639) 4.639 3.852 ( -0.000 0.000 4.261) 4.261 3.868 ( 0.000 0.000 3.558) 3.558 3.872 ( 0.000 -0.000 1.964) 1.964 4.422 ( 0.000 0.000 0.770) 0.770 4.534 ( 0.000 0.000 -5.053) 5.053 4.590 ( 0.000 0.000 2.233) 2.233 4.590 ( 0.000 0.000 2.233) 2.233 4.625 ( 0.000 0.000 1.659) 1.659 4.625 ( 0.000 -0.000 1.659) 1.659 4.663 ( 0.000 0.000 -9.928) 9.928 4.833 ( 0.000 0.000 -7.911) 7.911 4.869 ( 0.000 0.000 5.645) 5.645 4.888 ( -0.000 0.000 -3.263) 3.263 4.935 ( 0.000 0.000 1.269) 1.269 5.061 ( 0.000 0.000 2.239) 2.239 5.061 ( 0.000 0.000 2.239) 2.239 5.140 ( 0.000 0.000 -3.257) 3.257 5.189 ( 0.000 0.000 0.413) 0.413 5.189 ( 0.000 0.000 0.413) 0.413 5.278 ( 0.000 0.000 -4.972) 4.972 5.462 ( 0.000 0.000 -5.248) 5.248 5.668 ( 0.000 -0.000 -1.680) 1.680 5.668 ( 0.000 -0.000 -1.680) 1.680 5.767 ( -0.000 -0.000 -2.918) 2.918 5.767 ( -0.000 -0.000 -2.918) 2.918 5.836 ( -0.000 0.000 1.172) 1.172 5.913 ( 0.000 -0.000 -1.026) 1.026 6.292 ( 0.000 0.000 2.176) 2.176 6.292 ( 0.000 0.000 2.176) 2.176 6.415 ( 0.000 -0.000 -1.208) 1.208 6.415 ( -0.000 -0.000 -1.208) 1.208 6.462 ( 0.000 -0.000 3.290) 3.290 6.532 ( 0.000 0.000 8.500) 8.500 6.688 ( 0.000 0.000 -3.319) 3.319 6.902 ( 0.000 0.000 -3.645) 3.645 8.181 ( 0.000 0.000 -0.036) 0.036 8.186 ( -0.000 -0.000 -0.298) 0.298 8.287 ( 0.000 0.000 1.188) 1.188 8.360 ( 0.000 0.000 -1.130) 1.130 8.946 ( -0.000 -0.000 0.474) 0.474 9.006 ( 0.000 0.000 -1.386) 1.386 9.013 ( 0.000 0.000 1.007) 1.007 9.077 ( 0.000 0.000 -0.919) 0.919 9.855 ( -0.000 -0.000 0.778) 0.778 9.855 ( 0.000 0.000 0.778) 0.778 9.869 ( 0.000 -0.000 0.631) 0.631 9.869 ( 0.000 0.000 0.631) 0.631 9.962 ( 0.000 -0.000 -0.684) 0.684 9.962 ( 0.000 0.000 -0.684) 0.684 9.984 ( 0.000 0.000 -1.093) 1.093 9.984 ( 0.000 -0.000 -1.093) 1.093 ======================= Grid point 51 (14/24) ======================= q-point: ( 0.20 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 7.042 0.000 11.494) 13.480 0.698 ( 13.291 0.000 9.664) 16.433 1.133 ( -1.139 0.000 -4.486) 4.628 1.180 ( 1.050 0.000 -0.989) 1.442 1.261 ( 9.728 0.000 14.725) 17.648 1.310 ( -1.895 0.000 0.905) 2.100 1.325 ( 1.830 0.000 2.535) 3.127 1.451 ( 0.298 0.000 8.786) 8.791 1.489 ( -6.578 0.000 7.617) 10.065 1.521 ( 3.358 0.000 5.123) 6.125 1.746 ( -1.779 0.000 4.505) 4.843 1.791 ( -3.155 0.000 2.847) 4.250 1.895 ( -3.595 0.000 -0.879) 3.701 1.900 ( 2.047 0.000 0.929) 2.248 2.045 ( 0.932 0.000 -3.918) 4.027 2.095 ( -3.204 0.000 -7.207) 7.887 2.244 ( 0.300 0.000 -3.235) 3.249 2.316 ( 6.619 0.000 -6.177) 9.054 2.400 ( 2.882 0.000 -8.379) 8.861 2.514 ( -5.171 0.000 -5.992) 7.915 2.646 ( -4.846 0.000 4.463) 6.589 2.743 ( -0.940 0.000 7.640) 7.698 2.964 ( -12.199 0.000 6.194) 13.681 3.154 ( -5.227 0.000 -5.097) 7.301 3.159 ( 1.287 0.000 -1.146) 1.723 3.268 ( -8.787 0.000 -3.802) 9.575 3.381 ( -2.297 0.000 3.998) 4.611 3.388 ( -4.014 0.000 11.484) 12.166 3.613 ( 6.031 0.000 2.959) 6.718 3.620 ( 5.061 0.000 -1.725) 5.347 3.682 ( 12.676 0.000 4.575) 13.477 3.820 ( 9.003 0.000 2.493) 9.342 3.856 ( 5.654 0.000 -2.363) 6.128 3.921 ( 7.290 0.000 -2.053) 7.574 3.982 ( 7.483 0.000 -1.104) 7.564 3.992 ( 8.921 0.000 0.301) 8.926 4.365 ( -4.470 0.000 1.296) 4.654 4.399 ( -9.079 0.000 -2.719) 9.477 4.506 ( -6.933 0.000 -5.045) 8.574 4.572 ( -1.466 0.000 1.226) 1.911 4.647 ( -4.565 0.000 -0.700) 4.618 4.658 ( 2.834 0.000 2.944) 4.087 4.716 ( 7.877 0.000 -0.648) 7.903 4.791 ( -3.171 0.000 -5.502) 6.350 4.839 ( -2.931 0.000 4.712) 5.549 4.868 ( -4.061 0.000 0.743) 4.129 4.959 ( 6.162 0.000 -6.736) 9.129 4.993 ( -6.260 0.000 2.294) 6.667 5.073 ( -1.252 0.000 0.721) 1.444 5.149 ( -1.549 0.000 0.804) 1.745 5.186 ( -5.918 0.000 -2.988) 6.629 5.201 ( 4.713 0.000 -1.451) 4.931 5.312 ( 8.580 0.000 0.979) 8.636 5.426 ( -2.407 0.000 -5.303) 5.824 5.672 ( -0.310 0.000 -0.692) 0.758 5.716 ( 3.521 0.000 -1.026) 3.667 5.796 ( 2.355 0.000 -2.224) 3.239 5.830 ( 3.611 0.000 -3.746) 5.203 5.839 ( -0.538 0.000 0.956) 1.097 5.914 ( -0.156 0.000 -0.915) 0.928 6.247 ( -2.991 0.000 3.809) 4.843 6.317 ( 2.265 0.000 2.026) 3.038 6.387 ( -1.990 0.000 -0.307) 2.013 6.417 ( 0.207 0.000 -0.981) 1.003 6.454 ( -1.849 0.000 3.317) 3.798 6.488 ( -2.809 0.000 5.797) 6.442 6.669 ( -2.002 0.000 -3.091) 3.683 6.729 ( -10.674 0.000 0.405) 10.682 8.190 ( 1.042 0.000 -0.105) 1.047 8.194 ( 0.718 0.000 -0.243) 0.758 8.275 ( -1.055 0.000 0.973) 1.435 8.337 ( -2.051 0.000 -0.991) 2.278 8.952 ( 0.555 0.000 0.543) 0.776 9.005 ( -0.640 0.000 0.943) 1.140 9.015 ( 0.867 0.000 -1.427) 1.670 9.069 ( -0.499 0.000 -1.058) 1.170 9.867 ( 1.024 0.000 0.952) 1.398 9.872 ( 0.620 0.000 0.554) 0.831 9.879 ( 0.799 0.000 0.891) 1.197 9.881 ( 0.628 0.000 0.796) 1.014 9.959 ( -0.219 0.000 -0.692) 0.726 9.977 ( -0.656 0.000 -1.072) 1.257 9.996 ( 1.160 0.000 -1.469) 1.871 10.018 ( 3.610 0.000 -3.926) 5.333 ======================= Grid point 52 (15/24) ======================= q-point: ( 0.40 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 12.143 0.000 8.267) 14.690 1.004 ( 13.751 0.000 5.493) 14.807 1.074 ( -10.589 0.000 6.027) 12.184 1.152 ( 3.509 0.000 -1.302) 3.743 1.219 ( -6.208 0.000 2.777) 6.801 1.323 ( -8.878 0.000 3.223) 9.445 1.359 ( 4.147 0.000 -1.939) 4.578 1.414 ( 0.393 0.000 1.044) 1.115 1.577 ( 8.895 0.000 8.946) 12.616 1.587 ( 2.297 0.000 2.727) 3.565 1.662 ( -5.607 0.000 -0.158) 5.609 1.714 ( -3.244 0.000 1.859) 3.739 1.836 ( 2.762 0.000 8.498) 8.936 1.999 ( -7.516 0.000 3.938) 8.486 2.042 ( 7.295 0.000 7.111) 10.188 2.087 ( 2.399 0.000 1.414) 2.785 2.226 ( 1.918 0.000 -0.249) 1.934 2.352 ( -0.989 0.000 -2.105) 2.325 2.398 ( -4.435 0.000 -5.625) 7.163 2.420 ( -9.154 0.000 -2.706) 9.546 2.650 ( 3.235 0.000 -2.216) 3.921 2.724 ( 11.487 0.000 -7.608) 13.778 2.808 ( -7.463 0.000 -4.423) 8.676 3.008 ( -13.951 0.000 -6.239) 15.283 3.122 ( 3.768 0.000 6.739) 7.721 3.229 ( 4.089 0.000 2.036) 4.568 3.252 ( -7.172 0.000 10.610) 12.806 3.314 ( -3.795 0.000 4.367) 5.785 3.799 ( 10.133 0.000 -0.141) 10.134 3.805 ( 9.010 0.000 -2.826) 9.443 3.900 ( 3.150 0.000 -0.194) 3.156 3.956 ( 5.454 0.000 -0.132) 5.455 3.962 ( 7.309 0.000 -0.964) 7.372 3.986 ( -3.524 0.000 -1.167) 3.713 4.105 ( -1.281 0.000 0.470) 1.365 4.146 ( -5.768 0.000 2.063) 6.126 4.218 ( 6.068 0.000 -3.436) 6.973 4.332 ( -0.885 0.000 -0.034) 0.885 4.404 ( -0.212 0.000 -5.770) 5.774 4.502 ( -6.871 0.000 -4.022) 7.962 4.583 ( 2.729 0.000 2.347) 3.599 4.693 ( -6.028 0.000 -1.130) 6.133 4.726 ( 3.320 0.000 4.158) 5.320 4.741 ( -1.404 0.000 4.029) 4.266 4.797 ( -3.350 0.000 2.962) 4.471 4.825 ( -7.642 0.000 3.476) 8.396 4.910 ( 7.277 0.000 -3.601) 8.119 5.054 ( -6.342 0.000 -3.189) 7.099 5.057 ( 0.869 0.000 -0.258) 0.906 5.098 ( -2.452 0.000 0.135) 2.456 5.106 ( 6.892 0.000 -6.804) 9.684 5.234 ( -4.000 0.000 -5.448) 6.759 5.467 ( 7.300 0.000 0.402) 7.311 5.521 ( 10.642 0.000 3.027) 11.064 5.619 ( -5.265 0.000 1.271) 5.416 5.740 ( -8.695 0.000 2.263) 8.984 5.795 ( 2.992 0.000 0.371) 3.015 5.846 ( -1.382 0.000 -0.183) 1.394 5.851 ( 2.593 0.000 -1.308) 2.904 5.897 ( -1.579 0.000 -0.894) 1.814 6.269 ( 5.235 0.000 0.144) 5.237 6.347 ( -0.061 0.000 1.106) 1.107 6.380 ( -2.932 0.000 2.148) 3.634 6.388 ( -3.839 0.000 -1.129) 4.002 6.388 ( 2.226 0.000 1.945) 2.956 6.446 ( -2.231 0.000 2.027) 3.014 6.590 ( -1.032 0.000 -1.251) 1.621 6.623 ( -2.718 0.000 -2.272) 3.542 8.216 ( 1.316 0.000 0.005) 1.316 8.227 ( 2.312 0.000 -0.382) 2.343 8.247 ( -1.522 0.000 0.476) 1.595 8.283 ( -2.841 0.000 -0.689) 2.923 8.968 ( 0.905 0.000 0.688) 1.137 8.988 ( -0.949 0.000 0.824) 1.257 9.038 ( 1.098 0.000 -1.536) 1.888 9.057 ( -0.718 0.000 -1.427) 1.597 9.882 ( 0.365 0.000 0.797) 0.877 9.887 ( -0.017 0.000 0.931) 0.931 9.891 ( 0.928 0.000 1.340) 1.630 9.896 ( 0.518 0.000 1.442) 1.532 9.954 ( -0.154 0.000 -0.921) 0.933 9.960 ( -0.738 0.000 -1.133) 1.352 10.029 ( 1.743 0.000 -2.530) 3.073 10.055 ( -0.168 0.000 -4.011) 4.015 ======================= Grid point 56 (16/24) ======================= q-point: ( 0.20 0.20 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 6.761 6.761 8.831) 13.016 0.743 ( 6.706 6.706 11.005) 14.527 1.127 ( -0.885 -0.885 -3.579) 3.791 1.188 ( 1.100 1.100 0.658) 1.689 1.297 ( -0.774 -0.774 5.385) 5.495 1.308 ( -0.862 -0.862 -1.615) 2.023 1.403 ( 7.044 7.044 4.742) 11.033 1.432 ( -4.437 -4.437 2.680) 6.824 1.496 ( 3.120 3.120 10.940) 11.796 1.569 ( 4.804 4.804 8.305) 10.729 1.697 ( -9.296 -9.296 1.054) 13.189 1.783 ( 1.945 1.945 6.914) 7.441 1.805 ( 0.154 0.154 3.806) 3.813 1.925 ( -1.747 -1.747 -3.302) 4.124 1.983 ( -5.477 -5.477 -3.134) 8.356 2.067 ( 2.264 2.264 -0.846) 3.311 2.307 ( -0.022 -0.022 -3.522) 3.522 2.358 ( 2.831 2.831 -3.447) 5.283 2.436 ( 3.370 3.370 -6.241) 7.853 2.459 ( -4.434 -4.434 -7.702) 9.932 2.613 ( -3.176 -3.176 6.604) 7.987 2.747 ( 0.393 0.393 3.980) 4.018 2.822 ( -7.912 -7.912 7.688) 13.576 3.134 ( -0.041 -0.041 -4.714) 4.715 3.141 ( 0.184 0.184 -3.325) 3.336 3.227 ( -4.960 -4.960 0.538) 7.035 3.420 ( -1.406 -1.406 4.817) 5.211 3.460 ( -1.490 -1.490 4.866) 5.303 3.576 ( 5.385 5.385 -0.375) 7.625 3.720 ( 3.067 3.067 -1.598) 4.622 3.721 ( 6.560 6.560 -1.560) 9.407 3.859 ( 5.252 5.252 -0.260) 7.432 3.898 ( 4.327 4.327 4.896) 7.837 3.912 ( 3.465 3.465 0.060) 4.901 4.096 ( 6.481 6.481 -3.353) 9.759 4.125 ( 6.615 6.615 -3.704) 10.062 4.305 ( -3.236 -3.236 1.703) 4.883 4.357 ( -3.351 -3.351 -2.076) 5.173 4.499 ( -2.426 -2.426 -5.044) 6.100 4.597 ( -0.474 -0.474 4.195) 4.249 4.622 ( -2.212 -2.212 -3.959) 5.046 4.635 ( -1.244 -1.244 2.285) 2.884 4.678 ( -4.285 -4.285 -1.643) 6.279 4.707 ( 0.567 0.567 2.116) 2.263 4.822 ( -1.900 -1.900 5.991) 6.566 4.891 ( 0.887 0.887 -2.192) 2.526 4.991 ( 2.731 2.731 -7.690) 8.605 5.020 ( -1.922 -1.922 2.671) 3.811 5.092 ( 1.623 1.623 3.718) 4.369 5.093 ( -6.200 -6.200 -2.372) 9.083 5.185 ( 1.285 1.285 -3.251) 3.724 5.193 ( -0.107 -0.107 1.109) 1.120 5.329 ( 4.066 4.066 1.081) 5.850 5.388 ( -2.727 -2.727 -5.590) 6.791 5.629 ( -2.669 -2.669 0.308) 3.786 5.767 ( 2.359 2.359 -0.459) 3.368 5.824 ( -0.993 -0.993 -2.362) 2.748 5.836 ( 2.310 2.310 -1.138) 3.460 5.854 ( 0.863 0.863 0.245) 1.245 5.923 ( 0.464 0.464 -0.967) 1.169 6.241 ( -1.454 -1.454 4.347) 4.809 6.286 ( -0.263 -0.263 2.844) 2.868 6.380 ( -0.135 -0.135 -0.168) 0.254 6.401 ( -1.303 -1.303 0.633) 1.949 6.466 ( 0.301 0.301 1.354) 1.420 6.470 ( -0.865 -0.865 3.056) 3.292 6.650 ( -1.788 -1.788 -2.929) 3.869 6.658 ( -4.934 -4.934 -0.328) 6.985 8.193 ( 0.475 0.475 0.089) 0.677 8.205 ( 0.884 0.884 -0.446) 1.328 8.269 ( -0.611 -0.611 0.687) 1.104 8.315 ( -1.955 -1.955 -0.768) 2.869 8.957 ( 0.488 0.488 0.600) 0.914 9.000 ( -0.466 -0.466 0.908) 1.122 9.024 ( 0.796 0.796 -1.497) 1.873 9.067 ( -0.199 -0.199 -1.233) 1.265 9.863 ( 0.021 0.021 0.555) 0.556 9.864 ( -0.099 -0.099 0.352) 0.379 9.892 ( 0.894 0.894 1.506) 1.966 9.899 ( 0.776 0.776 1.417) 1.792 9.938 ( -0.933 -0.933 -0.617) 1.456 9.955 ( -1.239 -1.239 -0.971) 2.004 10.025 ( 1.902 1.902 -1.860) 3.271 10.069 ( 2.677 2.677 -4.710) 6.043 ======================= Grid point 57 (17/24) ======================= q-point: ( 0.40 0.20 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 10.385 4.968 7.088) 13.519 0.971 ( 11.699 -1.247 6.011) 13.212 1.104 ( -5.079 2.171 5.284) 7.644 1.143 ( -0.420 -0.077 -0.667) 0.792 1.234 ( -5.543 0.202 1.379) 5.716 1.266 ( -6.114 -3.711 2.268) 7.503 1.388 ( 1.227 1.406 -0.720) 2.001 1.444 ( -1.887 0.269 3.025) 3.575 1.492 ( -1.882 -6.979 3.231) 7.917 1.544 ( -2.514 -1.458 0.559) 2.960 1.693 ( 5.066 2.662 0.976) 5.805 1.789 ( -3.630 1.307 -0.643) 3.912 1.879 ( 6.883 4.289 9.119) 12.203 1.945 ( 0.888 -1.004 4.558) 4.751 2.010 ( 9.777 -2.817 6.647) 12.153 2.092 ( -0.120 2.661 4.263) 5.026 2.259 ( -6.984 -0.730 3.986) 8.075 2.300 ( -0.620 -1.970 -2.348) 3.127 2.358 ( -6.050 -2.266 -2.089) 6.790 2.373 ( -8.433 -3.633 -1.692) 9.337 2.649 ( 5.902 -0.546 -0.909) 5.996 2.728 ( 0.572 -5.835 3.450) 6.802 2.856 ( 6.096 6.722 -4.242) 10.017 3.027 ( -7.847 6.140 -6.077) 11.671 3.165 ( 1.424 1.278 0.871) 2.102 3.235 ( 5.303 -0.219 0.288) 5.315 3.286 ( -8.233 2.842 1.907) 8.916 3.352 ( -5.834 1.593 3.991) 7.246 3.755 ( 8.193 -1.233 -3.062) 8.833 3.836 ( 1.910 -1.257 -3.682) 4.335 3.859 ( 7.772 1.013 -3.955) 8.779 3.951 ( 1.826 -0.180 1.356) 2.281 3.997 ( 3.212 -0.616 -2.976) 4.422 4.023 ( 3.285 6.219 -0.132) 7.035 4.102 ( -0.429 -0.613 -1.174) 1.392 4.158 ( -3.617 -3.543 -0.224) 5.068 4.301 ( -0.197 6.275 -1.325) 6.416 4.353 ( 0.788 6.363 1.019) 6.492 4.434 ( -0.730 1.107 -4.263) 4.465 4.484 ( -5.379 -1.324 -3.441) 6.521 4.565 ( 0.179 -3.237 1.504) 3.574 4.625 ( 1.246 0.530 3.968) 4.192 4.727 ( 2.550 -2.026 4.502) 5.556 4.772 ( 0.795 1.815 4.749) 5.146 4.794 ( 3.042 -2.807 2.218) 4.696 4.861 ( -5.882 1.322 1.165) 6.141 4.887 ( -3.260 2.602 -0.553) 4.208 4.946 ( -6.133 -6.189 -1.685) 8.874 5.084 ( 3.248 -1.664 -2.778) 4.586 5.141 ( 2.830 2.318 -2.685) 4.538 5.142 ( -2.259 2.236 -0.324) 3.195 5.220 ( -2.288 -0.306 -5.258) 5.742 5.389 ( 5.642 -5.030 -0.599) 7.583 5.485 ( 6.973 -2.914 2.884) 8.089 5.548 ( -3.851 -5.141 1.249) 6.544 5.694 ( -8.543 -4.779 2.706) 10.156 5.826 ( 1.576 2.260 0.168) 2.761 5.851 ( -0.579 0.703 0.700) 1.149 5.893 ( 2.009 2.356 -1.480) 3.432 5.922 ( -0.678 1.508 -1.133) 2.004 6.252 ( 2.076 -0.919 2.457) 3.345 6.283 ( -0.833 -2.359 2.996) 3.903 6.382 ( 0.668 0.896 0.136) 1.126 6.395 ( 0.478 1.155 0.649) 1.408 6.457 ( -0.396 1.972 -1.253) 2.370 6.464 ( -0.636 1.933 -0.433) 2.080 6.578 ( -1.350 -1.232 -1.557) 2.401 6.603 ( -2.490 -1.964 -2.216) 3.869 8.215 ( 1.629 -0.386 0.059) 1.675 8.228 ( 1.250 0.586 -0.391) 1.435 8.250 ( -1.203 0.163 0.118) 1.220 8.266 ( -2.380 -1.444 -0.352) 2.806 8.971 ( 0.755 0.272 0.722) 1.079 8.987 ( -0.737 -0.085 0.832) 1.115 9.044 ( 0.943 0.558 -1.609) 1.946 9.060 ( -0.516 0.213 -1.524) 1.623 9.866 ( 0.226 -0.740 0.512) 0.928 9.868 ( 0.150 -0.856 0.556) 1.032 9.908 ( 0.699 0.340 1.188) 1.420 9.914 ( 0.547 0.726 1.734) 1.958 9.925 ( -0.459 -1.268 -0.217) 1.366 9.930 ( -1.037 -1.567 -0.688) 2.001 10.067 ( 1.890 2.436 -2.782) 4.153 10.094 ( -0.330 2.301 -4.031) 4.653 ======================= Grid point 62 (18/24) ======================= q-point: ( 0.40 0.40 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 3.856 3.856 2.162) 5.865 1.013 ( 2.915 2.915 4.992) 6.475 1.124 ( 2.138 2.138 0.344) 3.043 1.175 ( -1.969 -1.969 3.299) 4.317 1.176 ( -1.056 -1.056 3.353) 3.671 1.227 ( -0.365 -0.365 2.358) 2.414 1.313 ( -5.067 -5.067 4.941) 8.704 1.378 ( -5.671 -5.671 5.663) 9.819 1.467 ( 4.503 4.503 -1.474) 6.537 1.554 ( -1.201 -1.201 -1.613) 2.343 1.667 ( -0.646 -0.646 -3.856) 3.963 1.734 ( -4.823 -4.823 -3.690) 7.755 1.979 ( 6.110 6.110 8.625) 12.209 2.021 ( 5.610 5.610 3.729) 8.766 2.096 ( 7.870 7.870 10.200) 15.097 2.133 ( -0.646 -0.646 3.938) 4.043 2.159 ( -6.403 -6.403 7.164) 11.547 2.241 ( -3.689 -3.689 4.731) 7.043 2.329 ( -1.254 -1.254 -4.915) 5.225 2.330 ( -1.320 -1.320 -3.021) 3.551 2.594 ( -2.479 -2.479 13.712) 14.153 2.615 ( -2.935 -2.935 9.367) 10.245 3.033 ( 8.357 8.357 -5.352) 12.974 3.164 ( 0.788 0.788 0.005) 1.114 3.199 ( 1.679 1.679 -5.555) 6.041 3.221 ( 3.797 3.797 -7.276) 9.043 3.298 ( -2.264 -2.264 -6.518) 7.262 3.316 ( -4.744 -4.744 0.391) 6.721 3.792 ( 4.108 4.108 -3.211) 6.638 3.832 ( 1.355 1.355 -5.043) 5.394 3.908 ( 0.969 0.969 -2.403) 2.766 3.973 ( 2.045 2.045 -4.158) 5.065 3.979 ( -4.448 -4.448 -1.370) 6.438 4.005 ( -0.489 -0.489 -1.120) 1.316 4.083 ( -0.246 -0.246 -6.845) 6.854 4.117 ( -3.047 -3.047 -4.805) 6.454 4.422 ( 1.284 1.284 0.484) 1.880 4.444 ( 1.658 1.658 0.121) 2.347 4.464 ( 4.372 4.372 -0.113) 6.184 4.516 ( 5.486 5.486 -2.376) 8.115 4.591 ( -0.716 -0.716 3.548) 3.690 4.618 ( 0.719 0.719 6.440) 6.520 4.647 ( -0.889 -0.889 5.541) 5.682 4.761 ( -8.869 -8.869 -0.190) 12.544 4.772 ( 2.816 2.816 7.159) 8.192 4.846 ( 1.495 1.495 4.576) 5.041 4.902 ( 0.445 0.445 0.007) 0.629 4.933 ( -1.254 -1.254 0.772) 1.934 5.014 ( -0.347 -0.347 -0.513) 0.710 5.091 ( -4.601 -4.601 0.084) 6.507 5.218 ( 2.858 2.858 -3.179) 5.143 5.251 ( 1.641 1.641 -4.602) 5.155 5.323 ( -0.006 -0.006 -0.592) 0.592 5.419 ( -6.055 -6.055 0.859) 8.606 5.475 ( 2.191 2.191 2.022) 3.700 5.571 ( -5.939 -5.939 2.529) 8.772 5.856 ( 0.574 0.574 0.835) 1.165 5.860 ( 0.054 0.054 1.076) 1.078 5.930 ( 1.143 1.143 -1.788) 2.410 5.940 ( 0.212 0.212 -1.647) 1.674 6.249 ( 0.461 0.461 4.231) 4.281 6.259 ( -0.505 -0.505 4.744) 4.798 6.417 ( 2.445 2.445 -0.710) 3.529 6.442 ( 2.355 2.355 -2.072) 3.923 6.474 ( 0.249 0.249 -0.875) 0.943 6.499 ( 0.878 0.878 -2.758) 3.025 6.541 ( -1.892 -1.892 -2.611) 3.739 6.544 ( -3.048 -3.048 -1.859) 4.694 8.212 ( 0.297 0.297 0.377) 0.564 8.231 ( -1.435 -1.435 0.217) 2.042 8.244 ( 0.658 0.658 -0.707) 1.169 8.252 ( -0.145 -0.145 -0.497) 0.538 8.978 ( 0.340 0.340 0.792) 0.927 8.984 ( -0.225 -0.225 0.834) 0.892 9.057 ( 0.519 0.519 -1.724) 1.874 9.063 ( -0.031 -0.031 -1.693) 1.694 9.856 ( -0.226 -0.226 0.315) 0.449 9.856 ( -0.242 -0.242 0.353) 0.492 9.894 ( -0.485 -0.485 -0.628) 0.930 9.898 ( -0.825 -0.825 -0.737) 1.380 9.929 ( 0.341 0.341 2.319) 2.368 9.929 ( 0.322 0.322 2.307) 2.352 10.110 ( 1.459 1.459 -3.243) 3.844 10.123 ( 0.340 0.340 -3.740) 3.771 ======================= Grid point 75 (19/24) ======================= 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 0.000 0.000 12.037) 12.037 0.772 ( 0.000 0.000 12.037) 12.037 0.989 ( 0.000 0.000 -10.484) 10.484 0.989 ( 0.000 0.000 -10.484) 10.484 1.358 ( 0.000 0.000 1.968) 1.968 1.363 ( -0.000 0.000 1.243) 1.243 1.543 ( 0.000 0.000 17.612) 17.612 1.641 ( 0.000 0.000 10.679) 10.679 1.641 ( 0.000 0.000 10.679) 10.679 1.730 ( -0.000 0.000 2.625) 2.625 1.810 ( 0.000 0.000 -4.951) 4.951 1.810 ( 0.000 0.000 -4.951) 4.951 1.908 ( 0.000 0.000 4.308) 4.308 1.908 ( 0.000 0.000 4.308) 4.308 1.909 ( 0.000 0.000 -5.133) 5.133 1.987 ( -0.000 0.000 -8.651) 8.651 2.042 ( 0.000 0.000 -8.738) 8.738 2.042 ( 0.000 0.000 -8.738) 8.738 2.332 ( 0.000 0.000 0.223) 0.223 2.402 ( 0.000 0.000 -6.832) 6.832 2.928 ( -0.000 0.000 9.914) 9.914 2.928 ( 0.000 0.000 9.914) 9.914 3.089 ( 0.000 0.000 -6.967) 6.967 3.089 ( 0.000 0.000 -6.967) 6.967 3.334 ( 0.000 0.000 4.006) 4.006 3.364 ( 0.000 0.000 0.724) 0.724 3.504 ( -0.000 0.000 3.771) 3.771 3.514 ( 0.000 0.000 4.331) 4.331 3.514 ( 0.000 0.000 4.331) 4.331 3.527 ( -0.000 0.000 1.370) 1.370 3.617 ( 0.000 0.000 -5.966) 5.966 3.617 ( -0.000 0.000 -5.966) 5.966 3.771 ( -0.000 0.000 4.609) 4.609 3.852 ( -0.000 0.000 -3.403) 3.403 3.950 ( 0.000 0.000 4.809) 4.809 3.955 ( -0.000 -0.000 4.285) 4.285 4.417 ( 0.000 0.000 -5.257) 5.257 4.447 ( 0.000 0.000 -9.064) 9.064 4.506 ( 0.000 0.000 7.362) 7.362 4.627 ( -0.000 0.000 1.509) 1.509 4.627 ( 0.000 0.000 1.509) 1.509 4.642 ( 0.000 0.000 0.028) 0.028 4.642 ( 0.000 0.000 0.028) 0.028 4.669 ( 0.000 0.000 -9.043) 9.043 4.892 ( 0.000 0.000 1.993) 1.993 4.933 ( 0.000 0.000 -1.701) 1.701 4.972 ( 0.000 0.000 5.137) 5.137 5.064 ( 0.000 0.000 -4.520) 4.520 5.117 ( 0.000 0.000 3.373) 3.373 5.117 ( -0.000 0.000 3.373) 3.373 5.174 ( 0.000 0.000 -2.153) 2.153 5.174 ( 0.000 0.000 -2.153) 2.153 5.252 ( 0.000 0.000 2.678) 2.678 5.347 ( -0.000 -0.000 -6.227) 6.227 5.662 ( -0.000 -0.000 1.156) 1.156 5.662 ( 0.000 -0.000 1.156) 1.156 5.706 ( 0.000 0.000 -3.147) 3.147 5.706 ( 0.000 0.000 -3.147) 3.147 5.862 ( -0.000 0.000 1.481) 1.481 5.890 ( 0.000 0.000 -1.394) 1.394 6.338 ( 0.000 0.000 2.541) 2.541 6.338 ( -0.000 -0.000 2.541) 2.541 6.383 ( 0.000 -0.000 -2.086) 2.086 6.383 ( 0.000 -0.000 -2.086) 2.086 6.534 ( -0.000 0.000 4.185) 4.185 6.615 ( 0.000 0.000 -4.210) 4.210 6.687 ( -0.000 -0.000 7.551) 7.551 6.814 ( 0.000 0.000 -5.659) 5.659 8.181 ( 0.000 0.000 0.016) 0.016 8.182 ( -0.000 0.000 -0.141) 0.141 8.311 ( 0.000 0.000 1.322) 1.322 8.337 ( 0.000 0.000 -1.317) 1.317 8.959 ( 0.000 0.000 0.895) 0.895 8.980 ( 0.000 0.000 -1.282) 1.282 9.034 ( -0.000 0.000 1.197) 1.197 9.057 ( 0.000 0.000 -1.166) 1.166 9.871 ( 0.000 0.000 0.714) 0.714 9.871 ( 0.000 0.000 0.714) 0.714 9.878 ( 0.000 0.000 0.078) 0.078 9.878 ( -0.000 0.000 0.078) 0.078 9.954 ( 0.000 0.000 -0.006) 0.006 9.954 ( -0.000 -0.000 -0.006) 0.006 9.964 ( 0.000 0.000 -0.949) 0.949 9.964 ( 0.000 0.000 -0.949) 0.949 ======================= Grid point 76 (20/24) ======================= q-point: ( 0.20 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 4.572 0.000 10.477) 11.431 0.885 ( 9.598 0.000 9.758) 13.688 1.002 ( 1.843 0.000 -8.598) 8.794 1.063 ( 6.356 0.000 -8.479) 10.597 1.346 ( -1.615 0.000 1.879) 2.478 1.358 ( -0.888 0.000 0.804) 1.198 1.499 ( -4.583 0.000 8.461) 9.622 1.562 ( -9.049 0.000 1.543) 9.180 1.673 ( 2.259 0.000 10.728) 10.963 1.681 ( 0.200 0.000 7.650) 7.653 1.793 ( -2.407 0.000 -1.797) 3.004 1.813 ( -5.477 0.000 -1.576) 5.699 1.929 ( 4.385 0.000 -2.545) 5.071 1.934 ( 3.151 0.000 6.958) 7.638 1.960 ( 0.327 0.000 -5.241) 5.252 1.990 ( 8.405 0.000 5.294) 9.933 2.127 ( 7.523 0.000 -9.858) 12.400 2.159 ( 9.894 0.000 -9.781) 13.913 2.306 ( -2.734 0.000 -0.092) 2.735 2.369 ( -3.247 0.000 -6.274) 7.065 2.795 ( -11.910 0.000 8.187) 14.452 2.882 ( -6.474 0.000 3.270) 7.253 3.007 ( -12.636 0.000 -0.016) 12.637 3.100 ( -0.017 0.000 -5.701) 5.701 3.133 ( -0.726 0.000 3.756) 3.826 3.202 ( -7.654 0.000 -2.936) 8.198 3.462 ( -1.346 0.000 4.513) 4.709 3.541 ( -4.496 0.000 -1.550) 4.756 3.604 ( 6.904 0.000 5.792) 9.012 3.663 ( 6.645 0.000 1.495) 6.811 3.766 ( 11.161 0.000 2.703) 11.484 3.826 ( 5.569 0.000 0.323) 5.578 3.828 ( 7.815 0.000 -4.797) 9.170 3.858 ( 7.263 0.000 -1.530) 7.422 4.001 ( 3.997 0.000 3.234) 5.141 4.017 ( 5.456 0.000 1.850) 5.761 4.320 ( -7.373 0.000 -3.864) 8.324 4.355 ( -6.512 0.000 -7.717) 10.097 4.440 ( -4.475 0.000 5.584) 7.156 4.543 ( -5.355 0.000 -4.257) 6.841 4.676 ( -0.590 0.000 2.046) 2.129 4.692 ( 3.108 0.000 0.428) 3.137 4.717 ( 6.477 0.000 0.285) 6.483 4.721 ( 2.484 0.000 -1.200) 2.759 4.851 ( -5.057 0.000 -0.541) 5.086 4.870 ( 1.402 0.000 -2.790) 3.123 4.947 ( -2.257 0.000 4.957) 5.447 5.036 ( -2.173 0.000 -4.049) 4.595 5.060 ( -4.822 0.000 4.306) 6.464 5.134 ( -3.138 0.000 -2.852) 4.240 5.180 ( -5.525 0.000 2.389) 6.019 5.209 ( 2.875 0.000 1.258) 3.138 5.312 ( 10.066 0.000 -1.076) 10.123 5.323 ( 1.891 0.000 -4.162) 4.572 5.682 ( 1.143 0.000 1.953) 2.263 5.709 ( 3.471 0.000 0.550) 3.514 5.747 ( 2.965 0.000 -4.003) 4.982 5.748 ( 3.295 0.000 -2.516) 4.146 5.865 ( -0.154 0.000 1.472) 1.480 5.892 ( -0.091 0.000 -1.348) 1.351 6.312 ( -1.987 0.000 3.082) 3.667 6.358 ( 1.420 0.000 1.887) 2.362 6.362 ( -1.259 0.000 -1.854) 2.241 6.394 ( 0.845 0.000 -1.540) 1.757 6.521 ( -1.390 0.000 3.971) 4.208 6.599 ( -1.595 0.000 -4.037) 4.340 6.607 ( -6.441 0.000 5.833) 8.690 6.698 ( -8.827 0.000 -3.438) 9.473 8.189 ( 0.899 0.000 0.001) 0.899 8.191 ( 0.816 0.000 -0.118) 0.824 8.295 ( -1.427 0.000 1.102) 1.803 8.317 ( -1.775 0.000 -1.126) 2.102 8.966 ( 0.667 0.000 0.964) 1.173 8.988 ( 0.770 0.000 -1.342) 1.547 9.026 ( -0.721 0.000 1.147) 1.355 9.048 ( -0.709 0.000 -1.174) 1.372 9.883 ( 0.806 0.000 0.542) 0.971 9.885 ( 1.105 0.000 0.586) 1.251 9.894 ( 1.465 0.000 0.635) 1.597 9.896 ( 1.184 0.000 0.553) 1.307 9.952 ( -0.189 0.000 0.135) 0.233 9.958 ( -0.495 0.000 -0.635) 0.805 9.966 ( 1.095 0.000 -1.644) 1.976 9.968 ( 0.457 0.000 -1.345) 1.420 ======================= Grid point 77 (21/24) ======================= q-point: ( 0.40 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 9.596 0.000 7.186) 11.989 1.075 ( 6.686 0.000 -2.224) 7.046 1.127 ( 9.214 0.000 2.593) 9.572 1.162 ( -3.694 0.000 1.757) 4.091 1.269 ( -5.250 0.000 1.821) 5.557 1.301 ( 1.694 0.000 -2.811) 3.282 1.369 ( -8.493 0.000 2.128) 8.756 1.408 ( -4.371 0.000 -1.578) 4.647 1.665 ( -0.978 0.000 4.209) 4.321 1.689 ( 0.091 0.000 2.952) 2.954 1.690 ( -4.210 0.000 2.148) 4.727 1.722 ( -2.981 0.000 -1.322) 3.261 2.025 ( 5.317 0.000 1.202) 5.451 2.058 ( 6.944 0.000 -2.794) 7.485 2.060 ( 5.046 0.000 11.539) 12.594 2.175 ( 0.486 0.000 4.380) 4.407 2.253 ( 5.655 0.000 3.683) 6.749 2.288 ( -1.572 0.000 -3.936) 4.239 2.312 ( 6.944 0.000 -7.642) 10.326 2.350 ( 0.902 0.000 -2.378) 2.544 2.608 ( 1.803 0.000 -1.328) 2.240 2.688 ( -10.002 0.000 -6.691) 12.033 2.698 ( -11.541 0.000 6.372) 13.183 2.855 ( -15.080 0.000 -8.883) 17.502 3.249 ( 7.879 0.000 5.195) 9.438 3.283 ( 6.908 0.000 1.740) 7.124 3.407 ( -4.337 0.000 4.186) 6.028 3.414 ( -7.175 0.000 4.811) 8.639 3.764 ( 6.638 0.000 -0.003) 6.638 3.789 ( 4.930 0.000 0.053) 4.930 3.838 ( -0.032 0.000 -3.813) 3.813 3.846 ( -0.140 0.000 -6.498) 6.500 4.022 ( 7.253 0.000 4.812) 8.705 4.066 ( 2.403 0.000 3.618) 4.343 4.127 ( 0.098 0.000 1.734) 1.736 4.151 ( 8.584 0.000 -0.012) 8.584 4.166 ( -2.462 0.000 -2.047) 3.201 4.259 ( 2.524 0.000 -8.249) 8.626 4.347 ( -5.284 0.000 2.237) 5.738 4.415 ( -7.431 0.000 -4.485) 8.679 4.644 ( 0.452 0.000 3.681) 3.708 4.708 ( -3.544 0.000 2.246) 4.196 4.713 ( -0.052 0.000 -3.051) 3.052 4.759 ( -2.353 0.000 -2.475) 3.415 4.882 ( 4.673 0.000 4.681) 6.615 4.909 ( 1.843 0.000 4.843) 5.182 4.956 ( -3.737 0.000 7.115) 8.036 4.977 ( 6.724 0.000 -5.845) 8.910 5.013 ( 0.787 0.000 -4.633) 4.699 5.047 ( -6.688 0.000 2.626) 7.185 5.067 ( -2.753 0.000 -3.973) 4.834 5.130 ( -6.394 0.000 -5.306) 8.309 5.498 ( 10.017 0.000 2.732) 10.383 5.543 ( 10.966 0.000 -1.025) 11.014 5.661 ( -4.272 0.000 3.278) 5.385 5.729 ( -4.850 0.000 -3.014) 5.710 5.797 ( 2.857 0.000 0.209) 2.865 5.820 ( 3.169 0.000 -1.774) 3.632 5.845 ( -1.475 0.000 1.077) 1.826 5.873 ( -1.798 0.000 -1.510) 2.348 6.301 ( 2.130 0.000 2.489) 3.276 6.343 ( 0.692 0.000 -1.464) 1.620 6.382 ( -3.364 0.000 0.360) 3.383 6.388 ( -1.092 0.000 -0.018) 1.092 6.466 ( -1.403 0.000 4.409) 4.627 6.502 ( -2.881 0.000 3.552) 4.574 6.543 ( -1.598 0.000 -3.498) 3.846 6.569 ( -2.735 0.000 -3.318) 4.300 8.217 ( 1.657 0.000 0.115) 1.661 8.220 ( 1.999 0.000 -0.253) 2.015 8.257 ( -2.015 0.000 0.597) 2.101 8.270 ( -2.479 0.000 -0.692) 2.574 8.985 ( 1.018 0.000 1.084) 1.487 9.007 ( -1.015 0.000 1.126) 1.517 9.009 ( 1.070 0.000 -1.433) 1.789 9.030 ( -0.937 0.000 -1.354) 1.647 9.900 ( 0.659 0.000 0.991) 1.190 9.908 ( -0.013 0.000 1.242) 1.242 9.913 ( 1.421 0.000 0.248) 1.443 9.926 ( 1.271 0.000 0.728) 1.465 9.940 ( -1.034 0.000 0.239) 1.062 9.946 ( -0.633 0.000 0.626) 0.891 9.980 ( 0.623 0.000 -2.473) 2.550 9.986 ( 0.366 0.000 -3.159) 3.181 ======================= Grid point 81 (22/24) ======================= q-point: ( 0.20 0.20 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 3.927 3.927 8.300) 9.987 0.934 ( 5.005 5.005 7.458) 10.282 1.030 ( 2.510 2.510 -4.713) 5.901 1.119 ( 5.102 5.102 -7.029) 10.073 1.328 ( -1.447 -1.447 2.543) 3.264 1.353 ( -1.180 -1.180 0.533) 1.752 1.496 ( -5.436 -5.436 3.111) 8.293 1.496 ( -1.538 -1.538 3.762) 4.345 1.677 ( -1.753 -1.753 6.637) 7.085 1.682 ( -1.271 -1.271 2.919) 3.428 1.714 ( -5.971 -5.971 1.174) 8.526 1.814 ( -2.954 -2.954 -5.448) 6.865 1.909 ( 1.290 1.290 0.210) 1.836 1.913 ( 2.322 2.322 1.966) 3.828 1.995 ( 5.137 5.137 9.767) 12.172 2.054 ( 5.282 5.282 2.325) 7.823 2.240 ( 7.871 7.871 -8.016) 13.718 2.241 ( 5.591 5.591 -5.873) 9.849 2.300 ( 0.878 0.878 -3.681) 3.885 2.332 ( -2.858 -2.858 -4.951) 6.392 2.756 ( -6.986 -6.986 7.436) 12.366 2.838 ( -8.679 -8.679 1.915) 12.422 2.931 ( -1.848 -1.848 4.180) 4.930 3.051 ( -0.716 -0.716 -6.419) 6.498 3.094 ( -0.490 -0.490 2.363) 2.463 3.173 ( -2.899 -2.899 -4.269) 5.919 3.560 ( -1.033 -1.033 5.035) 5.242 3.567 ( -2.549 -2.549 6.758) 7.659 3.597 ( 0.390 0.390 2.711) 2.767 3.660 ( 1.967 1.967 -4.351) 5.164 3.690 ( 6.394 6.394 -0.138) 9.044 3.799 ( 0.660 0.660 -7.064) 7.126 3.948 ( 6.188 6.188 4.531) 9.855 4.007 ( 3.590 3.590 5.448) 7.447 4.044 ( 6.445 6.445 -4.841) 10.321 4.059 ( 4.256 4.256 -0.547) 6.043 4.290 ( -2.414 -2.414 -3.338) 4.774 4.301 ( -3.103 -3.103 -3.507) 5.617 4.436 ( -1.799 -1.799 1.592) 3.001 4.515 ( -4.277 -4.277 -5.586) 8.234 4.658 ( 1.350 1.350 1.927) 2.712 4.678 ( 0.577 0.577 -0.165) 0.832 4.722 ( -0.601 -0.601 5.926) 5.987 4.761 ( -0.239 -0.239 3.694) 3.709 4.828 ( 0.976 0.976 -4.627) 4.828 4.853 ( 1.322 1.322 -5.613) 5.917 4.938 ( -0.916 -0.916 5.206) 5.365 5.026 ( -1.840 -1.840 -2.926) 3.916 5.113 ( -2.978 -2.978 3.601) 5.541 5.148 ( -1.116 -1.116 0.923) 1.829 5.157 ( -0.365 -0.365 0.751) 0.911 5.193 ( -0.666 -0.666 -1.302) 1.607 5.295 ( 0.451 0.451 -2.189) 2.280 5.321 ( 4.471 4.471 -2.054) 6.648 5.659 ( -1.321 -1.321 2.976) 3.513 5.733 ( 0.028 0.028 -3.942) 3.943 5.776 ( 3.185 3.185 -0.362) 4.519 5.798 ( 3.209 3.209 -2.043) 4.976 5.875 ( 0.420 0.420 1.356) 1.481 5.901 ( 0.391 0.391 -1.311) 1.423 6.318 ( -1.137 -1.137 3.473) 3.827 6.336 ( 0.140 0.140 2.124) 2.134 6.370 ( 0.027 0.027 -0.937) 0.938 6.378 ( -0.471 -0.471 -2.218) 2.316 6.514 ( -0.873 -0.873 3.409) 3.626 6.552 ( -4.271 -4.271 4.480) 7.520 6.585 ( -1.404 -1.404 -3.697) 4.196 6.626 ( -5.441 -5.441 -2.902) 8.224 8.195 ( 0.601 0.601 0.146) 0.862 8.199 ( 0.739 0.739 -0.259) 1.077 8.283 ( -1.085 -1.085 0.799) 1.729 8.299 ( -1.551 -1.551 -0.850) 2.352 8.973 ( 0.587 0.587 1.028) 1.321 8.996 ( 0.688 0.688 -1.407) 1.710 9.020 ( -0.494 -0.494 1.148) 1.344 9.043 ( -0.419 -0.419 -1.254) 1.387 9.871 ( -0.122 -0.122 0.343) 0.384 9.872 ( -0.083 -0.083 0.315) 0.336 9.923 ( 0.193 0.193 1.215) 1.246 9.926 ( 0.640 0.640 0.949) 1.311 9.931 ( 0.539 0.539 0.318) 0.826 9.939 ( -0.270 -0.270 -0.425) 0.571 9.990 ( 1.150 1.150 -1.524) 2.229 9.998 ( 1.724 1.724 -2.632) 3.587 ======================= Grid point 82 (23/24) ======================= q-point: ( 0.40 0.20 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 8.722 1.732 5.217) 10.309 1.065 ( 6.327 0.148 -0.155) 6.330 1.116 ( 3.806 0.091 2.490) 4.549 1.224 ( -5.982 3.140 3.852) 7.777 1.233 ( 0.622 -1.484 -1.239) 2.031 1.316 ( -0.727 0.255 1.057) 1.308 1.364 ( -4.851 0.189 1.076) 4.973 1.435 ( -4.911 1.961 -3.076) 6.117 1.576 ( -2.121 -7.152 4.907) 8.929 1.613 ( -3.732 -4.269 5.494) 7.895 1.664 ( 0.639 -3.801 -3.363) 5.115 1.726 ( -4.349 -2.555 -5.266) 7.292 2.000 ( 6.368 1.189 3.490) 7.359 2.044 ( 5.898 1.726 3.919) 7.289 2.147 ( 5.020 4.254 3.239) 7.334 2.202 ( 6.191 0.508 6.718) 9.149 2.228 ( -1.703 -0.545 -2.892) 3.400 2.245 ( 0.558 -0.950 -0.375) 1.164 2.355 ( -2.666 1.567 1.375) 3.384 2.402 ( -0.337 0.930 -1.693) 1.961 2.623 ( -0.827 1.741 0.403) 1.969 2.714 ( 4.033 3.458 -2.876) 6.041 2.779 ( -9.530 7.950 -3.476) 12.888 2.931 ( -11.447 6.655 -3.172) 13.615 3.176 ( 8.592 -5.311 1.393) 10.196 3.268 ( 8.192 -3.324 1.409) 8.952 3.374 ( -9.745 -2.901 4.707) 11.204 3.441 ( -7.597 -0.981 3.730) 8.520 3.710 ( 4.392 -1.316 -1.124) 4.721 3.762 ( -0.495 0.628 -3.154) 3.254 3.782 ( 7.502 -3.603 -3.491) 9.025 3.907 ( 3.273 -0.011 -3.893) 5.086 3.965 ( -0.021 -1.456 0.411) 1.513 4.070 ( -0.954 -0.563 3.085) 3.278 4.097 ( 2.162 -2.408 0.295) 3.250 4.147 ( -0.379 -3.276 -0.687) 3.369 4.234 ( 1.562 6.911 -4.323) 8.300 4.344 ( -4.446 2.573 -0.576) 5.169 4.379 ( 4.159 5.863 -1.725) 7.392 4.447 ( 0.279 2.359 -0.484) 2.424 4.607 ( -2.043 -0.993 1.964) 3.003 4.692 ( -3.469 2.874 2.948) 5.384 4.757 ( 3.816 0.598 -1.322) 4.082 4.825 ( 4.570 -0.671 2.524) 5.264 4.838 ( -0.565 0.887 -1.258) 1.640 4.872 ( 1.702 -1.341 2.138) 3.044 4.935 ( -1.513 0.096 2.165) 2.643 4.954 ( -4.677 -4.062 1.794) 6.449 5.033 ( -0.613 1.934 1.449) 2.493 5.079 ( -2.049 2.601 -3.750) 5.003 5.118 ( -3.016 -1.364 -3.383) 4.733 5.137 ( -3.258 3.548 -2.869) 5.607 5.414 ( 9.123 -4.865 2.587) 10.658 5.509 ( 9.830 -3.565 -0.631) 10.476 5.589 ( -5.931 -4.614 3.158) 8.151 5.687 ( -5.562 -4.840 -2.651) 7.835 5.827 ( 1.911 2.997 0.158) 3.558 5.863 ( -1.354 1.511 0.732) 2.157 5.864 ( 2.567 2.137 -1.230) 3.559 5.899 ( -0.735 1.224 -1.102) 1.803 6.307 ( 0.798 0.564 2.885) 3.046 6.327 ( -0.972 -0.144 1.366) 1.683 6.364 ( 1.192 0.703 -1.886) 2.339 6.423 ( 3.172 -1.733 1.224) 3.816 6.445 ( -4.959 1.086 0.683) 5.123 6.489 ( -2.356 -0.856 2.404) 3.473 6.537 ( -1.302 -1.216 -2.302) 2.911 6.551 ( -1.884 -1.765 -2.979) 3.942 8.216 ( 1.455 0.018 0.066) 1.457 8.223 ( 1.489 0.198 -0.186) 1.514 8.253 ( -1.747 -0.414 0.154) 1.802 8.259 ( -1.967 -0.881 -0.259) 2.171 8.989 ( 0.852 0.343 1.138) 1.463 9.006 ( -0.778 -0.048 1.171) 1.407 9.014 ( 0.906 0.442 -1.504) 1.811 9.031 ( -0.699 0.058 -1.442) 1.604 9.878 ( 0.541 -1.046 0.619) 1.331 9.880 ( 0.532 -1.158 0.578) 1.399 9.904 ( -0.703 -1.403 -0.539) 1.659 9.910 ( -0.976 -1.620 -0.865) 2.080 9.957 ( 0.712 1.461 2.379) 2.881 9.958 ( 0.681 1.542 2.652) 3.143 10.012 ( 0.901 1.922 -2.832) 3.539 10.021 ( 0.262 2.022 -3.476) 4.030 ======================= Grid point 87 (24/24) ======================= q-point: ( 0.40 0.40 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 2.849 2.849 3.709) 5.477 1.090 ( 0.362 0.362 -0.041) 0.513 1.119 ( 0.094 0.094 1.926) 1.931 1.173 ( -3.336 -3.336 -2.143) 5.182 1.279 ( 2.282 2.282 6.777) 7.506 1.345 ( 1.155 1.155 7.439) 7.616 1.403 ( 4.074 4.074 -4.868) 7.543 1.433 ( -3.529 -3.529 7.176) 8.740 1.482 ( 0.001 0.001 -4.408) 4.408 1.502 ( -5.572 -5.572 5.641) 9.691 1.567 ( -2.154 -2.154 -6.454) 7.137 1.632 ( -5.143 -5.143 -6.558) 9.793 2.094 ( 5.447 5.447 3.999) 8.679 2.115 ( 4.608 4.608 4.190) 7.747 2.209 ( -0.626 -0.626 -0.285) 0.931 2.215 ( 1.473 1.473 -0.853) 2.251 2.232 ( 1.716 1.716 1.523) 2.865 2.262 ( 1.479 1.479 1.127) 2.376 2.300 ( -5.405 -5.405 4.530) 8.885 2.336 ( -4.893 -4.893 1.096) 7.006 2.768 ( 8.021 8.021 5.857) 12.766 2.820 ( 6.517 6.517 5.035) 10.502 2.949 ( 3.811 3.811 0.815) 5.451 3.065 ( 1.658 1.658 -6.837) 7.228 3.116 ( 0.388 0.388 -1.936) 2.012 3.144 ( -0.233 -0.233 -3.696) 3.711 3.255 ( -7.759 -7.759 2.410) 11.234 3.316 ( -9.007 -9.007 -1.831) 12.869 3.760 ( 4.135 4.135 0.084) 5.849 3.766 ( 3.301 3.301 -1.132) 4.804 3.856 ( 1.481 1.481 -3.380) 3.976 3.870 ( 1.308 1.308 -5.446) 5.752 3.954 ( -2.850 -2.850 -0.612) 4.077 3.970 ( -2.242 -2.242 -1.831) 3.661 4.011 ( -5.034 -5.034 0.080) 7.120 4.043 ( -5.578 -5.578 -2.748) 8.354 4.442 ( 3.564 3.564 1.311) 5.208 4.448 ( 3.994 3.994 0.220) 5.653 4.456 ( 5.427 5.427 -0.473) 7.689 4.473 ( 4.796 4.796 -1.893) 7.042 4.665 ( 0.103 0.103 3.352) 3.355 4.686 ( 0.391 0.391 1.258) 1.374 4.736 ( -2.511 -2.511 3.231) 4.801 4.766 ( -6.111 -6.111 -0.076) 8.643 4.877 ( 3.312 3.312 0.668) 4.732 4.894 ( 3.967 3.967 2.659) 6.209 4.914 ( -0.344 -0.344 2.036) 2.094 4.960 ( 0.591 0.591 -2.887) 3.005 5.028 ( -1.436 -1.436 6.774) 7.072 5.059 ( -2.946 -2.946 -0.807) 4.244 5.144 ( 0.866 0.866 -6.111) 6.232 5.153 ( 0.061 0.061 -4.786) 4.786 5.381 ( 1.610 1.610 5.492) 5.945 5.470 ( 2.103 2.103 -2.813) 4.094 5.478 ( -5.993 -5.993 5.042) 9.861 5.566 ( -5.750 -5.750 -3.058) 8.687 5.872 ( 0.997 0.997 1.003) 1.730 5.882 ( -0.013 -0.013 1.237) 1.238 5.897 ( 1.160 1.160 -1.590) 2.284 5.909 ( 0.014 0.014 -1.550) 1.550 6.331 ( 1.606 1.606 3.891) 4.505 6.350 ( 0.083 0.083 4.251) 4.252 6.390 ( 2.132 2.132 -2.202) 3.733 6.406 ( 1.488 1.488 -1.784) 2.759 6.462 ( -0.581 -0.581 -0.049) 0.823 6.470 ( -0.937 -0.937 -0.019) 1.325 6.490 ( -1.951 -1.951 -2.378) 3.643 6.502 ( -2.452 -2.452 -2.341) 4.184 8.220 ( 0.413 0.413 0.504) 0.771 8.231 ( 0.545 0.545 -0.630) 0.996 8.236 ( -1.032 -1.032 0.326) 1.495 8.243 ( -0.592 -0.592 -0.443) 0.947 8.997 ( 0.400 0.400 1.231) 1.355 9.004 ( -0.214 -0.214 1.243) 1.279 9.024 ( 0.459 0.459 -1.617) 1.742 9.031 ( -0.143 -0.143 -1.594) 1.607 9.865 ( -0.199 -0.199 0.558) 0.625 9.866 ( -0.258 -0.258 0.579) 0.684 9.881 ( -0.623 -0.623 -0.654) 1.098 9.883 ( -0.789 -0.789 -0.762) 1.352 9.981 ( 0.669 0.669 3.074) 3.216 9.982 ( 0.574 0.574 3.204) 3.306 10.045 ( 1.010 1.010 -3.499) 3.779 10.050 ( 0.576 0.576 -3.799) 3.886 =================== 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 3/14700 10.0 93.008 93.008 79.745 0.000 -0.000 0.000 3/14700 20.0 25.708 25.708 20.641 0.000 -0.000 0.000 3/14700 30.0 12.998 12.998 10.511 0.000 -0.000 0.000 3/14700 40.0 7.957 7.957 6.411 0.000 -0.000 0.000 3/14700 50.0 5.439 5.439 4.350 0.000 -0.000 0.000 3/14700 60.0 4.031 4.031 3.202 0.000 -0.000 0.000 3/14700 70.0 3.170 3.170 2.505 0.000 -0.000 0.000 3/14700 80.0 2.604 2.604 2.050 0.000 -0.000 0.000 3/14700 90.0 2.208 2.208 1.733 0.000 -0.000 0.000 3/14700 100.0 1.917 1.917 1.502 0.000 -0.000 0.000 3/14700 110.0 1.696 1.696 1.327 0.000 -0.000 0.000 3/14700 120.0 1.521 1.521 1.189 0.000 -0.000 0.000 3/14700 130.0 1.380 1.380 1.078 0.000 -0.000 0.000 3/14700 140.0 1.264 1.264 0.987 0.000 -0.000 0.000 3/14700 150.0 1.167 1.167 0.911 0.000 -0.000 0.000 3/14700 160.0 1.084 1.084 0.846 0.000 -0.000 0.000 3/14700 170.0 1.012 1.012 0.790 0.000 -0.000 0.000 3/14700 180.0 0.950 0.950 0.742 0.000 -0.000 0.000 3/14700 190.0 0.895 0.895 0.699 0.000 -0.000 0.000 3/14700 200.0 0.846 0.846 0.661 0.000 -0.000 0.000 3/14700 210.0 0.803 0.803 0.627 0.000 -0.000 0.000 3/14700 220.0 0.764 0.764 0.597 0.000 -0.000 0.000 3/14700 230.0 0.728 0.728 0.569 0.000 -0.000 0.000 3/14700 240.0 0.696 0.696 0.544 0.000 -0.000 0.000 3/14700 250.0 0.667 0.667 0.521 0.000 -0.000 0.000 3/14700 260.0 0.640 0.640 0.500 0.000 -0.000 0.000 3/14700 270.0 0.615 0.615 0.481 0.000 -0.000 0.000 3/14700 280.0 0.592 0.592 0.463 0.000 -0.000 0.000 3/14700 290.0 0.571 0.571 0.447 0.000 -0.000 0.000 3/14700 300.0 0.551 0.551 0.431 0.000 -0.000 0.000 3/14700 310.0 0.533 0.533 0.417 0.000 -0.000 0.000 3/14700 320.0 0.515 0.515 0.404 0.000 -0.000 0.000 3/14700 330.0 0.499 0.499 0.391 0.000 -0.000 0.000 3/14700 340.0 0.484 0.484 0.379 0.000 -0.000 0.000 3/14700 350.0 0.470 0.470 0.368 0.000 -0.000 0.000 3/14700 360.0 0.457 0.457 0.358 0.000 -0.000 0.000 3/14700 370.0 0.444 0.444 0.348 0.000 -0.000 0.000 3/14700 380.0 0.432 0.432 0.339 0.000 -0.000 0.000 3/14700 390.0 0.421 0.421 0.330 0.000 -0.000 0.000 3/14700 400.0 0.410 0.410 0.322 0.000 -0.000 0.000 3/14700 410.0 0.400 0.400 0.314 0.000 -0.000 0.000 3/14700 420.0 0.390 0.390 0.306 0.000 -0.000 0.000 3/14700 430.0 0.381 0.381 0.299 0.000 -0.000 0.000 3/14700 440.0 0.372 0.372 0.292 0.000 -0.000 0.000 3/14700 450.0 0.364 0.364 0.285 0.000 -0.000 0.000 3/14700 460.0 0.356 0.356 0.279 0.000 -0.000 0.000 3/14700 470.0 0.348 0.348 0.273 0.000 -0.000 0.000 3/14700 480.0 0.341 0.341 0.267 0.000 -0.000 0.000 3/14700 490.0 0.334 0.334 0.262 0.000 -0.000 0.000 3/14700 500.0 0.327 0.327 0.257 0.000 -0.000 0.000 3/14700 510.0 0.320 0.320 0.252 0.000 -0.000 0.000 3/14700 520.0 0.314 0.314 0.247 0.000 -0.000 0.000 3/14700 530.0 0.308 0.308 0.242 0.000 -0.000 0.000 3/14700 540.0 0.303 0.303 0.238 0.000 -0.000 0.000 3/14700 550.0 0.297 0.297 0.233 0.000 -0.000 0.000 3/14700 560.0 0.292 0.292 0.229 0.000 -0.000 0.000 3/14700 570.0 0.286 0.286 0.225 0.000 -0.000 0.000 3/14700 580.0 0.281 0.281 0.221 0.000 -0.000 0.000 3/14700 590.0 0.277 0.277 0.217 0.000 -0.000 0.000 3/14700 600.0 0.272 0.272 0.214 0.000 -0.000 0.000 3/14700 610.0 0.268 0.268 0.210 0.000 -0.000 0.000 3/14700 620.0 0.263 0.263 0.207 0.000 -0.000 0.000 3/14700 630.0 0.259 0.259 0.203 0.000 -0.000 0.000 3/14700 640.0 0.255 0.255 0.200 0.000 -0.000 0.000 3/14700 650.0 0.251 0.251 0.197 0.000 -0.000 0.000 3/14700 660.0 0.247 0.247 0.194 0.000 -0.000 0.000 3/14700 670.0 0.243 0.243 0.191 0.000 -0.000 0.000 3/14700 680.0 0.240 0.240 0.188 0.000 -0.000 0.000 3/14700 690.0 0.236 0.236 0.186 0.000 -0.000 0.000 3/14700 700.0 0.233 0.233 0.183 0.000 -0.000 0.000 3/14700 710.0 0.230 0.230 0.181 0.000 -0.000 0.000 3/14700 720.0 0.226 0.226 0.178 0.000 -0.000 0.000 3/14700 730.0 0.223 0.223 0.176 0.000 -0.000 0.000 3/14700 740.0 0.220 0.220 0.173 0.000 -0.000 0.000 3/14700 750.0 0.217 0.217 0.171 0.000 -0.000 0.000 3/14700 760.0 0.215 0.215 0.169 0.000 -0.000 0.000 3/14700 770.0 0.212 0.212 0.166 0.000 -0.000 0.000 3/14700 780.0 0.209 0.209 0.164 0.000 -0.000 0.000 3/14700 790.0 0.206 0.206 0.162 0.000 -0.000 0.000 3/14700 800.0 0.204 0.204 0.160 0.000 -0.000 0.000 3/14700 810.0 0.201 0.201 0.158 0.000 -0.000 0.000 3/14700 820.0 0.199 0.199 0.156 0.000 -0.000 0.000 3/14700 830.0 0.196 0.196 0.154 0.000 -0.000 0.000 3/14700 840.0 0.194 0.194 0.153 0.000 -0.000 0.000 3/14700 850.0 0.192 0.192 0.151 0.000 -0.000 0.000 3/14700 860.0 0.189 0.189 0.149 0.000 -0.000 0.000 3/14700 870.0 0.187 0.187 0.147 0.000 -0.000 0.000 3/14700 880.0 0.185 0.185 0.146 0.000 -0.000 0.000 3/14700 890.0 0.183 0.183 0.144 0.000 -0.000 0.000 3/14700 900.0 0.181 0.181 0.142 0.000 -0.000 0.000 3/14700 910.0 0.179 0.179 0.141 0.000 -0.000 0.000 3/14700 920.0 0.177 0.177 0.139 0.000 -0.000 0.000 3/14700 930.0 0.175 0.175 0.138 0.000 -0.000 0.000 3/14700 940.0 0.173 0.173 0.136 0.000 -0.000 0.000 3/14700 950.0 0.172 0.172 0.135 0.000 -0.000 0.000 3/14700 960.0 0.170 0.170 0.134 0.000 -0.000 0.000 3/14700 970.0 0.168 0.168 0.132 0.000 -0.000 0.000 3/14700 980.0 0.166 0.166 0.131 0.000 -0.000 0.000 3/14700 990.0 0.165 0.165 0.129 0.000 -0.000 0.000 3/14700 1000.0 0.163 0.163 0.128 0.000 -0.000 0.000 3/14700 Thermal conductivity related properties were written into "kappa-m557.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:03:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|