----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:15:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.776458486045273 0.000000000000000 0.000000000000000 b -2.888229243022637 5.002559792821405 0.000000000000000 c 0.000000000000000 0.000000000000000 14.867700400000000 Atomic positions (fractional): *1 S 0.33333333333333 0.66666666666667 0.34499766812146 32.065 2 S 0.66666666666667 0.33333333333333 0.84499766812146 32.065 3 S 0.66666666666667 0.33333333333333 0.65500233187854 32.065 4 S 0.33333333333333 0.66666666666667 0.15500233187854 32.065 *5 S 0.00000000000000 0.00000000000000 0.65538421473099 32.065 6 S 0.00000000000000 0.00000000000000 0.15538421473099 32.065 7 S 0.00000000000000 0.00000000000000 0.84461578526901 32.065 8 S 0.00000000000000 0.00000000000000 0.34461578526901 32.065 *9 Ni 0.16651338945274 0.83348661054726 0.25000000000000 58.693 10 Ni 0.83348661054726 0.66697322109452 0.75000000000000 58.693 11 Ni 0.83348661054726 0.16651338945274 0.75000000000000 58.693 12 Ni 0.16651338945274 0.33302677890548 0.25000000000000 58.693 13 Ni 0.33302677890548 0.16651338945274 0.75000000000000 58.693 14 Ni 0.66697322109452 0.83348661054726 0.25000000000000 58.693 *15 Cs 0.33333333333333 0.66666666666667 0.90886206109312 132.905 16 Cs 0.66666666666667 0.33333333333333 0.40886206109312 132.905 17 Cs 0.66666666666667 0.33333333333333 0.09113793890688 132.905 18 Cs 0.33333333333333 0.66666666666667 0.59113793890688 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.776458486045273 0.000000000000000 0.000000000000000 b -2.888229243022637 5.002559792821405 0.000000000000000 c 0.000000000000000 0.000000000000000 14.867700400000000 Atomic positions (fractional): *1 S 0.33333333333333 0.66666666666667 0.34499766812146 32.065 > 1 2 S 0.66666666666667 0.33333333333333 0.84499766812146 32.065 > 2 3 S 0.66666666666667 0.33333333333333 0.65500233187854 32.065 > 3 4 S 0.33333333333333 0.66666666666667 0.15500233187854 32.065 > 4 *5 S 0.00000000000000 0.00000000000000 0.65538421473099 32.065 > 5 6 S 0.00000000000000 0.00000000000000 0.15538421473099 32.065 > 6 7 S 0.00000000000000 0.00000000000000 0.84461578526901 32.065 > 7 8 S 0.00000000000000 0.00000000000000 0.34461578526901 32.065 > 8 *9 Ni 0.16651338945274 0.83348661054726 0.25000000000000 58.693 > 9 10 Ni 0.83348661054726 0.66697322109452 0.75000000000000 58.693 > 10 11 Ni 0.83348661054726 0.16651338945274 0.75000000000000 58.693 > 11 12 Ni 0.16651338945274 0.33302677890548 0.25000000000000 58.693 > 12 13 Ni 0.33302677890548 0.16651338945274 0.75000000000000 58.693 > 13 14 Ni 0.66697322109452 0.83348661054726 0.25000000000000 58.693 > 14 *15 Cs 0.33333333333333 0.66666666666667 0.90886206109312 132.905 > 15 16 Cs 0.66666666666667 0.33333333333333 0.40886206109312 132.905 > 16 17 Cs 0.66666666666667 0.33333333333333 0.09113793890688 132.905 > 17 18 Cs 0.33333333333333 0.66666666666667 0.59113793890688 132.905 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.552916972090546 0.000000000000000 0.000000000000000 b -5.776458486045274 10.005119585642809 0.000000000000000 c 0.000000000000000 0.000000000000000 14.867700400000000 Atomic positions (fractional): *1 S 0.16666666666667 0.33333333333333 0.34499766812146 32.065 > 1 2 S 0.66666666666667 0.33333333333333 0.34499766812146 32.065 > 1 3 S 0.16666666666667 0.83333333333333 0.34499766812146 32.065 > 1 4 S 0.66666666666667 0.83333333333333 0.34499766812146 32.065 > 1 5 S 0.33333333333333 0.16666666666667 0.84499766812146 32.065 > 2 6 S 0.83333333333333 0.16666666666667 0.84499766812146 32.065 > 2 7 S 0.33333333333333 0.66666666666667 0.84499766812146 32.065 > 2 8 S 0.83333333333333 0.66666666666667 0.84499766812146 32.065 > 2 9 S 0.33333333333333 0.16666666666667 0.65500233187854 32.065 > 3 10 S 0.83333333333333 0.16666666666667 0.65500233187854 32.065 > 3 11 S 0.33333333333333 0.66666666666667 0.65500233187854 32.065 > 3 12 S 0.83333333333333 0.66666666666667 0.65500233187854 32.065 > 3 13 S 0.16666666666667 0.33333333333333 0.15500233187854 32.065 > 4 14 S 0.66666666666667 0.33333333333333 0.15500233187854 32.065 > 4 15 S 0.16666666666667 0.83333333333333 0.15500233187854 32.065 > 4 16 S 0.66666666666667 0.83333333333333 0.15500233187854 32.065 > 4 *17 S 0.00000000000000 0.00000000000000 0.65538421473099 32.065 > 5 18 S 0.50000000000000 0.00000000000000 0.65538421473099 32.065 > 5 19 S 0.00000000000000 0.50000000000000 0.65538421473099 32.065 > 5 20 S 0.50000000000000 0.50000000000000 0.65538421473099 32.065 > 5 21 S 0.00000000000000 0.00000000000000 0.15538421473099 32.065 > 6 22 S 0.50000000000000 0.00000000000000 0.15538421473099 32.065 > 6 23 S 0.00000000000000 0.50000000000000 0.15538421473099 32.065 > 6 24 S 0.50000000000000 0.50000000000000 0.15538421473099 32.065 > 6 25 S 0.00000000000000 0.00000000000000 0.84461578526901 32.065 > 7 26 S 0.50000000000000 0.00000000000000 0.84461578526901 32.065 > 7 27 S 0.00000000000000 0.50000000000000 0.84461578526901 32.065 > 7 28 S 0.50000000000000 0.50000000000000 0.84461578526901 32.065 > 7 29 S 0.00000000000000 0.00000000000000 0.34461578526901 32.065 > 8 30 S 0.50000000000000 0.00000000000000 0.34461578526901 32.065 > 8 31 S 0.00000000000000 0.50000000000000 0.34461578526901 32.065 > 8 32 S 0.50000000000000 0.50000000000000 0.34461578526901 32.065 > 8 *33 Ni 0.08325669472637 0.41674330527363 0.25000000000000 58.693 > 9 34 Ni 0.58325669472637 0.41674330527363 0.25000000000000 58.693 > 9 35 Ni 0.08325669472637 0.91674330527363 0.25000000000000 58.693 > 9 36 Ni 0.58325669472637 0.91674330527363 0.25000000000000 58.693 > 9 37 Ni 0.41674330527363 0.33348661054726 0.75000000000000 58.693 > 10 38 Ni 0.91674330527363 0.33348661054726 0.75000000000000 58.693 > 10 39 Ni 0.41674330527363 0.83348661054726 0.75000000000000 58.693 > 10 40 Ni 0.91674330527363 0.83348661054726 0.75000000000000 58.693 > 10 41 Ni 0.41674330527363 0.08325669472637 0.75000000000000 58.693 > 11 42 Ni 0.91674330527363 0.08325669472637 0.75000000000000 58.693 > 11 43 Ni 0.41674330527363 0.58325669472637 0.75000000000000 58.693 > 11 44 Ni 0.91674330527363 0.58325669472637 0.75000000000000 58.693 > 11 45 Ni 0.08325669472637 0.16651338945274 0.25000000000000 58.693 > 12 46 Ni 0.58325669472637 0.16651338945274 0.25000000000000 58.693 > 12 47 Ni 0.08325669472637 0.66651338945274 0.25000000000000 58.693 > 12 48 Ni 0.58325669472637 0.66651338945274 0.25000000000000 58.693 > 12 49 Ni 0.16651338945274 0.08325669472637 0.75000000000000 58.693 > 13 50 Ni 0.66651338945274 0.08325669472637 0.75000000000000 58.693 > 13 51 Ni 0.16651338945274 0.58325669472637 0.75000000000000 58.693 > 13 52 Ni 0.66651338945274 0.58325669472637 0.75000000000000 58.693 > 13 53 Ni 0.33348661054726 0.41674330527363 0.25000000000000 58.693 > 14 54 Ni 0.83348661054726 0.41674330527363 0.25000000000000 58.693 > 14 55 Ni 0.33348661054726 0.91674330527363 0.25000000000000 58.693 > 14 56 Ni 0.83348661054726 0.91674330527363 0.25000000000000 58.693 > 14 *57 Cs 0.16666666666667 0.33333333333333 0.90886206109312 132.905 > 15 58 Cs 0.66666666666667 0.33333333333333 0.90886206109312 132.905 > 15 59 Cs 0.16666666666667 0.83333333333333 0.90886206109312 132.905 > 15 60 Cs 0.66666666666667 0.83333333333333 0.90886206109312 132.905 > 15 61 Cs 0.33333333333333 0.16666666666667 0.40886206109312 132.905 > 16 62 Cs 0.83333333333333 0.16666666666667 0.40886206109312 132.905 > 16 63 Cs 0.33333333333333 0.66666666666667 0.40886206109312 132.905 > 16 64 Cs 0.83333333333333 0.66666666666667 0.40886206109312 132.905 > 16 65 Cs 0.33333333333333 0.16666666666667 0.09113793890688 132.905 > 17 66 Cs 0.83333333333333 0.16666666666667 0.09113793890688 132.905 > 17 67 Cs 0.33333333333333 0.66666666666667 0.09113793890688 132.905 > 17 68 Cs 0.83333333333333 0.66666666666667 0.09113793890688 132.905 > 17 69 Cs 0.16666666666667 0.33333333333333 0.59113793890688 132.905 > 18 70 Cs 0.66666666666667 0.33333333333333 0.59113793890688 132.905 > 18 71 Cs 0.16666666666667 0.83333333333333 0.59113793890688 132.905 > 18 72 Cs 0.66666666666667 0.83333333333333 0.59113793890688 132.905 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.1393423 0.0000000 0.0000000 0.0000000 8.1393423 0.0000000 0.0000000 0.0000000 4.4376633 -------------------------- Born effective charges -------------------------- 1 S -0.5463389 -0.0000000 0.0000000 -0.0000000 -0.5463389 0.0000000 0.0000000 0.0000000 -0.8902268 2 S -0.5463389 -0.0000000 0.0000000 -0.0000000 -0.5463389 0.0000000 0.0000000 0.0000000 -0.8902268 3 S -0.5463389 -0.0000000 0.0000000 -0.0000000 -0.5463389 0.0000000 0.0000000 0.0000000 -0.8902268 4 S -0.5463389 -0.0000000 0.0000000 -0.0000000 -0.5463389 0.0000000 0.0000000 0.0000000 -0.8902268 5 S -0.4838373 -0.0000000 0.0000000 -0.0000000 -0.4838373 0.0000000 0.0000000 0.0000000 -0.6522827 6 S -0.4838373 -0.0000000 0.0000000 -0.0000000 -0.4838373 0.0000000 0.0000000 0.0000000 -0.6522827 7 S -0.4838373 -0.0000000 0.0000000 -0.0000000 -0.4838373 0.0000000 0.0000000 0.0000000 -0.6522827 8 S -0.4838373 -0.0000000 0.0000000 -0.0000000 -0.4838373 0.0000000 0.0000000 0.0000000 -0.6522827 9 Ni -0.2128600 -0.1800994 0.0000000 -0.1800994 -0.4208209 0.0000000 0.0000000 0.0000000 0.1072614 10 Ni -0.5248013 0.0000000 0.0000000 -0.0000000 -0.1088796 0.0000000 0.0000000 0.0000000 0.1072614 11 Ni -0.2128600 -0.1800994 0.0000000 -0.1800994 -0.4208209 0.0000000 0.0000000 0.0000000 0.1072614 12 Ni -0.5248013 0.0000000 0.0000000 -0.0000000 -0.1088796 0.0000000 0.0000000 0.0000000 0.1072614 13 Ni -0.2128600 0.1800994 0.0000000 0.1800994 -0.4208209 0.0000000 0.0000000 0.0000000 0.1072614 14 Ni -0.2128600 0.1800994 0.0000000 0.1800994 -0.4208209 0.0000000 0.0000000 0.0000000 0.1072614 15 Cs 1.5054369 -0.0000000 0.0000000 -0.0000000 1.5054369 0.0000000 0.0000000 0.0000000 1.3816175 16 Cs 1.5054369 -0.0000000 0.0000000 -0.0000000 1.5054369 0.0000000 0.0000000 0.0000000 1.3816175 17 Cs 1.5054369 -0.0000000 0.0000000 -0.0000000 1.5054369 0.0000000 0.0000000 0.0000000 1.3816175 18 Cs 1.5054369 -0.0000000 0.0000000 -0.0000000 1.5054369 0.0000000 0.0000000 0.0000000 1.3816175 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 6048/6048 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 316 Number of blocks in projector: 372 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 154 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 84 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (316, 307), data: False |-- (78, 74), data: True |-- (84, 84), data: True |-- (154, 149), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 160 - Time: 0.208 Solver_block: 160 / 160 - Time: 0.098 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.311 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 216/216 Permutation basis: 6048/6048 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 316 Number of blocks in projector: 372 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 154 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 84 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (316, 307), data: False |-- (78, 74), data: True |-- (84, 84), data: True |-- (154, 149), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:15:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:15:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.776458486045273 0.000000000000000 0.000000000000000 b -2.888229243022637 5.002559792821405 0.000000000000000 c 0.000000000000000 0.000000000000000 14.867700400000000 Atomic positions (fractional): 1 S 0.33333333333333 0.66666666666667 0.34499766812146 32.065 2 S 0.66666666666667 0.33333333333333 0.84499766812146 32.065 3 S 0.66666666666667 0.33333333333333 0.65500233187854 32.065 4 S 0.33333333333333 0.66666666666667 0.15500233187854 32.065 5 S 0.00000000000000 0.00000000000000 0.65538421473099 32.065 6 S 0.00000000000000 0.00000000000000 0.15538421473099 32.065 7 S 0.00000000000000 0.00000000000000 0.84461578526901 32.065 8 S 0.00000000000000 0.00000000000000 0.34461578526901 32.065 9 Ni 0.16651338945274 0.83348661054726 0.25000000000000 58.693 10 Ni 0.83348661054726 0.66697322109452 0.75000000000000 58.693 11 Ni 0.83348661054726 0.16651338945274 0.75000000000000 58.693 12 Ni 0.16651338945274 0.33302677890548 0.25000000000000 58.693 13 Ni 0.33302677890548 0.16651338945274 0.75000000000000 58.693 14 Ni 0.66697322109452 0.83348661054726 0.25000000000000 58.693 15 Cs 0.33333333333333 0.66666666666667 0.90886206109312 132.905 16 Cs 0.66666666666667 0.33333333333333 0.40886206109312 132.905 17 Cs 0.66666666666667 0.33333333333333 0.09113793890688 132.905 18 Cs 0.33333333333333 0.66666666666667 0.59113793890688 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.552916972090546 0.000000000000000 0.000000000000000 b -5.776458486045274 10.005119585642809 0.000000000000000 c 0.000000000000000 0.000000000000000 14.867700400000000 Atomic positions (fractional): 1 S 0.16666666666667 0.33333333333333 0.34499766812146 32.065 > 1 2 S 0.66666666666667 0.33333333333333 0.34499766812146 32.065 > 1 3 S 0.16666666666667 0.83333333333333 0.34499766812146 32.065 > 1 4 S 0.66666666666667 0.83333333333333 0.34499766812146 32.065 > 1 5 S 0.33333333333333 0.16666666666667 0.84499766812146 32.065 > 5 6 S 0.83333333333333 0.16666666666667 0.84499766812146 32.065 > 5 7 S 0.33333333333333 0.66666666666667 0.84499766812146 32.065 > 5 8 S 0.83333333333333 0.66666666666667 0.84499766812146 32.065 > 5 9 S 0.33333333333333 0.16666666666667 0.65500233187854 32.065 > 9 10 S 0.83333333333333 0.16666666666667 0.65500233187854 32.065 > 9 11 S 0.33333333333333 0.66666666666667 0.65500233187854 32.065 > 9 12 S 0.83333333333333 0.66666666666667 0.65500233187854 32.065 > 9 13 S 0.16666666666667 0.33333333333333 0.15500233187854 32.065 > 13 14 S 0.66666666666667 0.33333333333333 0.15500233187854 32.065 > 13 15 S 0.16666666666667 0.83333333333333 0.15500233187854 32.065 > 13 16 S 0.66666666666667 0.83333333333333 0.15500233187854 32.065 > 13 17 S 0.00000000000000 0.00000000000000 0.65538421473099 32.065 > 17 18 S 0.50000000000000 0.00000000000000 0.65538421473099 32.065 > 17 19 S 0.00000000000000 0.50000000000000 0.65538421473099 32.065 > 17 20 S 0.50000000000000 0.50000000000000 0.65538421473099 32.065 > 17 21 S 0.00000000000000 0.00000000000000 0.15538421473099 32.065 > 21 22 S 0.50000000000000 0.00000000000000 0.15538421473099 32.065 > 21 23 S 0.00000000000000 0.50000000000000 0.15538421473099 32.065 > 21 24 S 0.50000000000000 0.50000000000000 0.15538421473099 32.065 > 21 25 S 0.00000000000000 0.00000000000000 0.84461578526901 32.065 > 25 26 S 0.50000000000000 0.00000000000000 0.84461578526901 32.065 > 25 27 S 0.00000000000000 0.50000000000000 0.84461578526901 32.065 > 25 28 S 0.50000000000000 0.50000000000000 0.84461578526901 32.065 > 25 29 S 0.00000000000000 0.00000000000000 0.34461578526901 32.065 > 29 30 S 0.50000000000000 0.00000000000000 0.34461578526901 32.065 > 29 31 S 0.00000000000000 0.50000000000000 0.34461578526901 32.065 > 29 32 S 0.50000000000000 0.50000000000000 0.34461578526901 32.065 > 29 33 Ni 0.08325669472637 0.41674330527363 0.25000000000000 58.693 > 33 34 Ni 0.58325669472637 0.41674330527363 0.25000000000000 58.693 > 33 35 Ni 0.08325669472637 0.91674330527363 0.25000000000000 58.693 > 33 36 Ni 0.58325669472637 0.91674330527363 0.25000000000000 58.693 > 33 37 Ni 0.41674330527363 0.33348661054726 0.75000000000000 58.693 > 37 38 Ni 0.91674330527363 0.33348661054726 0.75000000000000 58.693 > 37 39 Ni 0.41674330527363 0.83348661054726 0.75000000000000 58.693 > 37 40 Ni 0.91674330527363 0.83348661054726 0.75000000000000 58.693 > 37 41 Ni 0.41674330527363 0.08325669472637 0.75000000000000 58.693 > 41 42 Ni 0.91674330527363 0.08325669472637 0.75000000000000 58.693 > 41 43 Ni 0.41674330527363 0.58325669472637 0.75000000000000 58.693 > 41 44 Ni 0.91674330527363 0.58325669472637 0.75000000000000 58.693 > 41 45 Ni 0.08325669472637 0.16651338945274 0.25000000000000 58.693 > 45 46 Ni 0.58325669472637 0.16651338945274 0.25000000000000 58.693 > 45 47 Ni 0.08325669472637 0.66651338945274 0.25000000000000 58.693 > 45 48 Ni 0.58325669472637 0.66651338945274 0.25000000000000 58.693 > 45 49 Ni 0.16651338945274 0.08325669472637 0.75000000000000 58.693 > 49 50 Ni 0.66651338945274 0.08325669472637 0.75000000000000 58.693 > 49 51 Ni 0.16651338945274 0.58325669472637 0.75000000000000 58.693 > 49 52 Ni 0.66651338945274 0.58325669472637 0.75000000000000 58.693 > 49 53 Ni 0.33348661054726 0.41674330527363 0.25000000000000 58.693 > 53 54 Ni 0.83348661054726 0.41674330527363 0.25000000000000 58.693 > 53 55 Ni 0.33348661054726 0.91674330527363 0.25000000000000 58.693 > 53 56 Ni 0.83348661054726 0.91674330527363 0.25000000000000 58.693 > 53 57 Cs 0.16666666666667 0.33333333333333 0.90886206109312 132.905 > 57 58 Cs 0.66666666666667 0.33333333333333 0.90886206109312 132.905 > 57 59 Cs 0.16666666666667 0.83333333333333 0.90886206109312 132.905 > 57 60 Cs 0.66666666666667 0.83333333333333 0.90886206109312 132.905 > 57 61 Cs 0.33333333333333 0.16666666666667 0.40886206109312 132.905 > 61 62 Cs 0.83333333333333 0.16666666666667 0.40886206109312 132.905 > 61 63 Cs 0.33333333333333 0.66666666666667 0.40886206109312 132.905 > 61 64 Cs 0.83333333333333 0.66666666666667 0.40886206109312 132.905 > 61 65 Cs 0.33333333333333 0.16666666666667 0.09113793890688 132.905 > 65 66 Cs 0.83333333333333 0.16666666666667 0.09113793890688 132.905 > 65 67 Cs 0.33333333333333 0.66666666666667 0.09113793890688 132.905 > 65 68 Cs 0.83333333333333 0.66666666666667 0.09113793890688 132.905 > 65 69 Cs 0.16666666666667 0.33333333333333 0.59113793890688 132.905 > 69 70 Cs 0.66666666666667 0.33333333333333 0.59113793890688 132.905 > 69 71 Cs 0.16666666666667 0.83333333333333 0.59113793890688 132.905 > 69 72 Cs 0.66666666666667 0.83333333333333 0.59113793890688 132.905 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.1393423 0.0000000 0.0000000 0.0000000 8.1393423 0.0000000 0.0000000 0.0000000 4.4376633 -------------------------- Born effective charges -------------------------- 1 S -0.5463389 -0.0000000 0.0000000 -0.0000000 -0.5463389 0.0000000 0.0000000 0.0000000 -0.8902268 2 S -0.5463389 -0.0000000 0.0000000 -0.0000000 -0.5463389 0.0000000 0.0000000 0.0000000 -0.8902268 3 S -0.5463389 -0.0000000 0.0000000 -0.0000000 -0.5463389 0.0000000 0.0000000 0.0000000 -0.8902268 4 S -0.5463389 -0.0000000 0.0000000 -0.0000000 -0.5463389 0.0000000 0.0000000 0.0000000 -0.8902268 5 S -0.4838373 -0.0000000 0.0000000 -0.0000000 -0.4838373 0.0000000 0.0000000 0.0000000 -0.6522827 6 S -0.4838373 -0.0000000 0.0000000 -0.0000000 -0.4838373 0.0000000 0.0000000 0.0000000 -0.6522827 7 S -0.4838373 -0.0000000 0.0000000 -0.0000000 -0.4838373 0.0000000 0.0000000 0.0000000 -0.6522827 8 S -0.4838373 -0.0000000 0.0000000 -0.0000000 -0.4838373 0.0000000 0.0000000 0.0000000 -0.6522827 9 Ni -0.2128600 -0.1800994 0.0000000 -0.1800994 -0.4208209 0.0000000 0.0000000 0.0000000 0.1072614 10 Ni -0.5248013 0.0000000 0.0000000 -0.0000000 -0.1088796 0.0000000 0.0000000 0.0000000 0.1072614 11 Ni -0.2128600 -0.1800994 0.0000000 -0.1800994 -0.4208209 0.0000000 0.0000000 0.0000000 0.1072614 12 Ni -0.5248013 0.0000000 0.0000000 -0.0000000 -0.1088796 0.0000000 0.0000000 0.0000000 0.1072614 13 Ni -0.2128600 0.1800994 0.0000000 0.1800994 -0.4208209 0.0000000 0.0000000 0.0000000 0.1072614 14 Ni -0.2128600 0.1800994 0.0000000 0.1800994 -0.4208209 0.0000000 0.0000000 0.0000000 0.1072614 15 Cs 1.5054369 -0.0000000 0.0000000 -0.0000000 1.5054369 0.0000000 0.0000000 0.0000000 1.3816175 16 Cs 1.5054369 -0.0000000 0.0000000 -0.0000000 1.5054369 0.0000000 0.0000000 0.0000000 1.3816175 17 Cs 1.5054369 -0.0000000 0.0000000 -0.0000000 1.5054369 0.0000000 0.0000000 0.0000000 1.3816175 18 Cs 1.5054369 -0.0000000 0.0000000 -0.0000000 1.5054369 0.0000000 0.0000000 0.0000000 1.3816175 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, 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: 0.00000016 (yyy) 0.00000016 (yyy) 0.00000016 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 07:15:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:15:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.776458486045273 0.000000000000000 0.000000000000000 b -2.888229243022637 5.002559792821405 0.000000000000000 c 0.000000000000000 0.000000000000000 14.867700400000000 Atomic positions (fractional): 1 S 0.33333333333333 0.66666666666667 0.34499766812146 32.065 2 S 0.66666666666667 0.33333333333333 0.84499766812146 32.065 3 S 0.66666666666667 0.33333333333333 0.65500233187854 32.065 4 S 0.33333333333333 0.66666666666667 0.15500233187854 32.065 5 S 0.00000000000000 0.00000000000000 0.65538421473099 32.065 6 S 0.00000000000000 0.00000000000000 0.15538421473099 32.065 7 S 0.00000000000000 0.00000000000000 0.84461578526901 32.065 8 S 0.00000000000000 0.00000000000000 0.34461578526901 32.065 9 Ni 0.16651338945274 0.83348661054726 0.25000000000000 58.693 10 Ni 0.83348661054726 0.66697322109452 0.75000000000000 58.693 11 Ni 0.83348661054726 0.16651338945274 0.75000000000000 58.693 12 Ni 0.16651338945274 0.33302677890548 0.25000000000000 58.693 13 Ni 0.33302677890548 0.16651338945274 0.75000000000000 58.693 14 Ni 0.66697322109452 0.83348661054726 0.25000000000000 58.693 15 Cs 0.33333333333333 0.66666666666667 0.90886206109312 132.905 16 Cs 0.66666666666667 0.33333333333333 0.40886206109312 132.905 17 Cs 0.66666666666667 0.33333333333333 0.09113793890688 132.905 18 Cs 0.33333333333333 0.66666666666667 0.59113793890688 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.552916972090546 0.000000000000000 0.000000000000000 b -5.776458486045274 10.005119585642809 0.000000000000000 c 0.000000000000000 0.000000000000000 14.867700400000000 Atomic positions (fractional): 1 S 0.16666666666667 0.33333333333333 0.34499766812146 32.065 > 1 2 S 0.66666666666667 0.33333333333333 0.34499766812146 32.065 > 1 3 S 0.16666666666667 0.83333333333333 0.34499766812146 32.065 > 1 4 S 0.66666666666667 0.83333333333333 0.34499766812146 32.065 > 1 5 S 0.33333333333333 0.16666666666667 0.84499766812146 32.065 > 5 6 S 0.83333333333333 0.16666666666667 0.84499766812146 32.065 > 5 7 S 0.33333333333333 0.66666666666667 0.84499766812146 32.065 > 5 8 S 0.83333333333333 0.66666666666667 0.84499766812146 32.065 > 5 9 S 0.33333333333333 0.16666666666667 0.65500233187854 32.065 > 9 10 S 0.83333333333333 0.16666666666667 0.65500233187854 32.065 > 9 11 S 0.33333333333333 0.66666666666667 0.65500233187854 32.065 > 9 12 S 0.83333333333333 0.66666666666667 0.65500233187854 32.065 > 9 13 S 0.16666666666667 0.33333333333333 0.15500233187854 32.065 > 13 14 S 0.66666666666667 0.33333333333333 0.15500233187854 32.065 > 13 15 S 0.16666666666667 0.83333333333333 0.15500233187854 32.065 > 13 16 S 0.66666666666667 0.83333333333333 0.15500233187854 32.065 > 13 17 S 0.00000000000000 0.00000000000000 0.65538421473099 32.065 > 17 18 S 0.50000000000000 0.00000000000000 0.65538421473099 32.065 > 17 19 S 0.00000000000000 0.50000000000000 0.65538421473099 32.065 > 17 20 S 0.50000000000000 0.50000000000000 0.65538421473099 32.065 > 17 21 S 0.00000000000000 0.00000000000000 0.15538421473099 32.065 > 21 22 S 0.50000000000000 0.00000000000000 0.15538421473099 32.065 > 21 23 S 0.00000000000000 0.50000000000000 0.15538421473099 32.065 > 21 24 S 0.50000000000000 0.50000000000000 0.15538421473099 32.065 > 21 25 S 0.00000000000000 0.00000000000000 0.84461578526901 32.065 > 25 26 S 0.50000000000000 0.00000000000000 0.84461578526901 32.065 > 25 27 S 0.00000000000000 0.50000000000000 0.84461578526901 32.065 > 25 28 S 0.50000000000000 0.50000000000000 0.84461578526901 32.065 > 25 29 S 0.00000000000000 0.00000000000000 0.34461578526901 32.065 > 29 30 S 0.50000000000000 0.00000000000000 0.34461578526901 32.065 > 29 31 S 0.00000000000000 0.50000000000000 0.34461578526901 32.065 > 29 32 S 0.50000000000000 0.50000000000000 0.34461578526901 32.065 > 29 33 Ni 0.08325669472637 0.41674330527363 0.25000000000000 58.693 > 33 34 Ni 0.58325669472637 0.41674330527363 0.25000000000000 58.693 > 33 35 Ni 0.08325669472637 0.91674330527363 0.25000000000000 58.693 > 33 36 Ni 0.58325669472637 0.91674330527363 0.25000000000000 58.693 > 33 37 Ni 0.41674330527363 0.33348661054726 0.75000000000000 58.693 > 37 38 Ni 0.91674330527363 0.33348661054726 0.75000000000000 58.693 > 37 39 Ni 0.41674330527363 0.83348661054726 0.75000000000000 58.693 > 37 40 Ni 0.91674330527363 0.83348661054726 0.75000000000000 58.693 > 37 41 Ni 0.41674330527363 0.08325669472637 0.75000000000000 58.693 > 41 42 Ni 0.91674330527363 0.08325669472637 0.75000000000000 58.693 > 41 43 Ni 0.41674330527363 0.58325669472637 0.75000000000000 58.693 > 41 44 Ni 0.91674330527363 0.58325669472637 0.75000000000000 58.693 > 41 45 Ni 0.08325669472637 0.16651338945274 0.25000000000000 58.693 > 45 46 Ni 0.58325669472637 0.16651338945274 0.25000000000000 58.693 > 45 47 Ni 0.08325669472637 0.66651338945274 0.25000000000000 58.693 > 45 48 Ni 0.58325669472637 0.66651338945274 0.25000000000000 58.693 > 45 49 Ni 0.16651338945274 0.08325669472637 0.75000000000000 58.693 > 49 50 Ni 0.66651338945274 0.08325669472637 0.75000000000000 58.693 > 49 51 Ni 0.16651338945274 0.58325669472637 0.75000000000000 58.693 > 49 52 Ni 0.66651338945274 0.58325669472637 0.75000000000000 58.693 > 49 53 Ni 0.33348661054726 0.41674330527363 0.25000000000000 58.693 > 53 54 Ni 0.83348661054726 0.41674330527363 0.25000000000000 58.693 > 53 55 Ni 0.33348661054726 0.91674330527363 0.25000000000000 58.693 > 53 56 Ni 0.83348661054726 0.91674330527363 0.25000000000000 58.693 > 53 57 Cs 0.16666666666667 0.33333333333333 0.90886206109312 132.905 > 57 58 Cs 0.66666666666667 0.33333333333333 0.90886206109312 132.905 > 57 59 Cs 0.16666666666667 0.83333333333333 0.90886206109312 132.905 > 57 60 Cs 0.66666666666667 0.83333333333333 0.90886206109312 132.905 > 57 61 Cs 0.33333333333333 0.16666666666667 0.40886206109312 132.905 > 61 62 Cs 0.83333333333333 0.16666666666667 0.40886206109312 132.905 > 61 63 Cs 0.33333333333333 0.66666666666667 0.40886206109312 132.905 > 61 64 Cs 0.83333333333333 0.66666666666667 0.40886206109312 132.905 > 61 65 Cs 0.33333333333333 0.16666666666667 0.09113793890688 132.905 > 65 66 Cs 0.83333333333333 0.16666666666667 0.09113793890688 132.905 > 65 67 Cs 0.33333333333333 0.66666666666667 0.09113793890688 132.905 > 65 68 Cs 0.83333333333333 0.66666666666667 0.09113793890688 132.905 > 65 69 Cs 0.16666666666667 0.33333333333333 0.59113793890688 132.905 > 69 70 Cs 0.66666666666667 0.33333333333333 0.59113793890688 132.905 > 69 71 Cs 0.16666666666667 0.83333333333333 0.59113793890688 132.905 > 69 72 Cs 0.66666666666667 0.83333333333333 0.59113793890688 132.905 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.1393423 0.0000000 0.0000000 0.0000000 8.1393423 0.0000000 0.0000000 0.0000000 4.4376633 -------------------------- Born effective charges -------------------------- 1 S -0.5463389 -0.0000000 0.0000000 -0.0000000 -0.5463389 0.0000000 0.0000000 0.0000000 -0.8902268 2 S -0.5463389 -0.0000000 0.0000000 -0.0000000 -0.5463389 0.0000000 0.0000000 0.0000000 -0.8902268 3 S -0.5463389 -0.0000000 0.0000000 -0.0000000 -0.5463389 0.0000000 0.0000000 0.0000000 -0.8902268 4 S -0.5463389 -0.0000000 0.0000000 -0.0000000 -0.5463389 0.0000000 0.0000000 0.0000000 -0.8902268 5 S -0.4838373 -0.0000000 0.0000000 -0.0000000 -0.4838373 0.0000000 0.0000000 0.0000000 -0.6522827 6 S -0.4838373 -0.0000000 0.0000000 -0.0000000 -0.4838373 0.0000000 0.0000000 0.0000000 -0.6522827 7 S -0.4838373 -0.0000000 0.0000000 -0.0000000 -0.4838373 0.0000000 0.0000000 0.0000000 -0.6522827 8 S -0.4838373 -0.0000000 0.0000000 -0.0000000 -0.4838373 0.0000000 0.0000000 0.0000000 -0.6522827 9 Ni -0.2128600 -0.1800994 0.0000000 -0.1800994 -0.4208209 0.0000000 0.0000000 0.0000000 0.1072614 10 Ni -0.5248013 0.0000000 0.0000000 -0.0000000 -0.1088796 0.0000000 0.0000000 0.0000000 0.1072614 11 Ni -0.2128600 -0.1800994 0.0000000 -0.1800994 -0.4208209 0.0000000 0.0000000 0.0000000 0.1072614 12 Ni -0.5248013 0.0000000 0.0000000 -0.0000000 -0.1088796 0.0000000 0.0000000 0.0000000 0.1072614 13 Ni -0.2128600 0.1800994 0.0000000 0.1800994 -0.4208209 0.0000000 0.0000000 0.0000000 0.1072614 14 Ni -0.2128600 0.1800994 0.0000000 0.1800994 -0.4208209 0.0000000 0.0000000 0.0000000 0.1072614 15 Cs 1.5054369 -0.0000000 0.0000000 -0.0000000 1.5054369 0.0000000 0.0000000 0.0000000 1.3816175 16 Cs 1.5054369 -0.0000000 0.0000000 -0.0000000 1.5054369 0.0000000 0.0000000 0.0000000 1.3816175 17 Cs 1.5054369 -0.0000000 0.0000000 -0.0000000 1.5054369 0.0000000 0.0000000 0.0000000 1.3816175 18 Cs 1.5054369 -0.0000000 0.0000000 -0.0000000 1.5054369 0.0000000 0.0000000 0.0000000 1.3816175 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000016 (yyy) 0.00000016 (yyy) 0.00000016 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.55, Number of G-points: 311, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.281 ( 0.000 0.000 0.000) 0.000 0.281 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.049 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.475 ( 0.000 0.000 0.000) 0.000 2.475 ( 0.000 0.000 0.000) 0.000 2.543 ( 0.000 0.000 0.000) 0.000 2.543 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 3.949 ( 0.000 0.000 0.000) 0.000 4.677 ( 0.000 0.000 0.000) 0.000 4.677 ( 0.000 0.000 0.000) 0.000 4.690 ( 0.000 0.000 0.000) 0.000 4.690 ( 0.000 0.000 0.000) 0.000 5.115 ( 0.000 0.000 0.000) 0.000 5.115 ( 0.000 0.000 0.000) 0.000 5.118 ( 0.000 0.000 0.000) 0.000 5.118 ( 0.000 0.000 0.000) 0.000 6.319 ( 0.000 0.000 0.000) 0.000 6.333 ( 0.000 0.000 0.000) 0.000 7.502 ( 0.000 0.000 0.000) 0.000 7.502 ( 0.000 0.000 0.000) 0.000 7.505 ( 0.000 0.000 0.000) 0.000 7.505 ( 0.000 0.000 0.000) 0.000 8.942 ( 0.000 0.000 0.000) 0.000 8.942 ( 0.000 0.000 0.000) 0.000 8.945 ( 0.000 0.000 0.000) 0.000 8.945 ( 0.000 0.000 0.000) 0.000 9.154 ( 0.000 0.000 0.000) 0.000 9.166 ( 0.000 0.000 0.000) 0.000 9.561 ( 0.000 0.000 0.000) 0.000 9.561 ( 0.000 0.000 0.000) 0.000 9.562 ( 0.000 0.000 0.000) 0.000 9.562 ( 0.000 0.000 0.000) 0.000 10.114 ( 0.000 0.000 0.000) 0.000 10.242 ( 0.000 0.000 0.000) 0.000 10.812 ( 0.000 0.000 0.000) 0.000 10.812 ( 0.000 0.000 0.000) 0.000 10.814 ( 0.000 0.000 0.000) 0.000 10.814 ( 0.000 0.000 0.000) 0.000 11.243 ( 0.000 0.000 0.000) 0.000 11.283 ( 0.000 0.000 0.000) 0.000 11.348 ( 0.000 0.000 0.000) 0.000 11.358 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.173 ( 10.090 5.825 0.000) 11.651 0.393 ( 17.741 10.243 0.000) 20.486 0.548 ( 16.761 9.677 0.000) 19.354 0.745 ( 30.769 17.765 0.000) 35.529 0.824 ( 29.563 17.068 0.000) 34.137 1.210 ( -5.400 -3.118 0.000) 6.236 1.702 ( -0.679 -0.392 0.000) 0.784 1.727 ( -5.996 -3.462 0.000) 6.923 1.835 ( 0.348 0.201 0.000) 0.402 1.835 ( 7.667 4.426 0.000) 8.853 2.000 ( -2.220 -1.281 0.000) 2.563 2.018 ( -1.526 -0.881 0.000) 1.762 2.164 ( -6.941 -4.007 0.000) 8.014 2.213 ( 5.034 2.907 0.000) 5.813 2.464 ( -1.067 -0.616 0.000) 1.232 2.530 ( -1.153 -0.666 0.000) 1.332 2.560 ( 1.444 0.834 0.000) 1.668 2.780 ( 0.761 0.439 0.000) 0.879 3.951 ( 0.426 0.246 0.000) 0.492 3.953 ( 0.421 0.243 0.000) 0.486 4.564 ( -9.557 -5.518 0.000) 11.035 4.578 ( -9.516 -5.494 0.000) 10.988 4.657 ( -1.724 -0.995 0.000) 1.990 4.670 ( -1.691 -0.976 0.000) 1.952 5.061 ( -4.556 -2.631 0.000) 5.261 5.064 ( -4.557 -2.631 0.000) 5.263 5.095 ( -1.850 -1.068 0.000) 2.137 5.098 ( -1.816 -1.049 0.000) 2.097 6.276 ( -3.716 -2.145 0.000) 4.291 6.288 ( -3.785 -2.186 0.000) 4.371 7.510 ( 0.678 0.392 0.000) 0.783 7.513 ( 0.676 0.391 0.000) 0.781 7.563 ( 5.180 2.990 0.000) 5.981 7.571 ( 5.467 3.157 0.000) 6.313 8.969 ( 2.276 1.314 0.000) 2.628 8.974 ( 2.367 1.367 0.000) 2.733 8.992 ( 4.282 2.472 0.000) 4.944 8.995 ( 4.316 2.492 0.000) 4.984 9.145 ( -0.966 -0.558 0.000) 1.116 9.154 ( -1.128 -0.651 0.000) 1.303 9.571 ( 0.863 0.498 0.000) 0.996 9.573 ( 0.865 0.499 0.000) 0.999 9.597 ( 3.099 1.789 0.000) 3.579 9.599 ( 3.149 1.818 0.000) 3.636 10.116 ( 0.166 0.096 0.000) 0.191 10.223 ( -1.370 -0.791 0.000) 1.582 10.763 ( -4.236 -2.446 0.000) 4.891 10.770 ( -4.795 -2.768 0.000) 5.537 10.812 ( 0.013 0.007 0.000) 0.015 10.815 ( 0.053 0.031 0.000) 0.061 11.261 ( 1.495 0.863 0.000) 1.727 11.303 ( 1.600 0.923 0.000) 1.847 11.359 ( 1.081 0.624 0.000) 1.248 11.386 ( 2.169 1.252 0.000) 2.505 ======================= Grid point 2 (3/28) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 17.123 9.886 0.000) 19.772 0.802 ( 17.483 10.094 0.000) 20.188 0.948 ( 17.360 10.023 0.000) 20.046 1.136 ( 0.502 0.290 0.000) 0.579 1.326 ( 17.470 10.086 0.000) 20.172 1.462 ( 24.599 14.202 0.000) 28.404 1.608 ( -3.677 -2.123 0.000) 4.246 1.683 ( -0.874 -0.505 0.000) 1.010 1.845 ( 0.513 0.296 0.000) 0.593 1.931 ( -3.558 -2.054 0.000) 4.109 1.936 ( -3.188 -1.840 0.000) 3.681 2.030 ( 2.712 1.566 0.000) 3.132 2.067 ( 2.920 1.686 0.000) 3.372 2.304 ( 2.553 1.474 0.000) 2.948 2.424 ( -2.478 -1.430 0.000) 2.861 2.487 ( -2.700 -1.559 0.000) 3.117 2.643 ( 7.555 4.362 0.000) 8.723 2.834 ( 4.927 2.845 0.000) 5.689 3.969 ( 1.221 0.705 0.000) 1.410 3.971 ( 1.232 0.712 0.000) 1.423 4.253 ( -16.924 -9.771 0.000) 19.542 4.268 ( -16.903 -9.759 0.000) 19.518 4.602 ( -2.829 -1.633 0.000) 3.267 4.617 ( -2.747 -1.586 0.000) 3.172 4.914 ( -7.854 -4.534 0.000) 9.069 4.917 ( -7.870 -4.544 0.000) 9.088 5.020 ( -4.958 -2.863 0.000) 5.725 5.024 ( -4.942 -2.853 0.000) 5.706 6.157 ( -6.281 -3.626 0.000) 7.252 6.167 ( -6.388 -3.688 0.000) 7.376 7.531 ( 1.073 0.620 0.000) 1.239 7.534 ( 1.102 0.636 0.000) 1.273 7.730 ( 8.895 5.136 0.000) 10.272 7.740 ( 8.837 5.102 0.000) 10.204 9.040 ( 3.586 2.070 0.000) 4.141 9.046 ( 3.642 2.103 0.000) 4.205 9.103 ( -2.793 -1.612 0.000) 3.225 9.109 ( -2.835 -1.637 0.000) 3.274 9.136 ( 8.063 4.655 0.000) 9.310 9.141 ( 8.094 4.673 0.000) 9.346 9.598 ( 1.368 0.790 0.000) 1.579 9.600 ( 1.391 0.803 0.000) 1.606 9.696 ( 5.212 3.009 0.000) 6.019 9.701 ( 5.335 3.080 0.000) 6.160 10.120 ( 0.147 0.085 0.000) 0.170 10.190 ( -1.396 -0.806 0.000) 1.611 10.623 ( -7.530 -4.347 0.000) 8.695 10.625 ( -7.481 -4.319 0.000) 8.638 10.813 ( 0.015 0.009 0.000) 0.018 10.816 ( 0.070 0.040 0.000) 0.080 11.308 ( 2.461 1.421 0.000) 2.841 11.352 ( 2.503 1.445 0.000) 2.891 11.396 ( 1.925 1.111 0.000) 2.223 11.444 ( 2.567 1.482 0.000) 2.964 ======================= Grid point 3 (4/28) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 21.020 12.136 0.000) 24.272 1.189 ( 15.782 9.112 0.000) 18.223 1.277 ( 11.588 6.691 0.000) 13.381 1.337 ( 16.094 9.292 0.000) 18.584 1.561 ( -0.536 -0.309 0.000) 0.619 1.564 ( 5.248 3.030 0.000) 6.060 1.665 ( -0.670 -0.387 0.000) 0.774 1.830 ( -4.081 -2.356 0.000) 4.712 1.840 ( -2.644 -1.526 0.000) 3.052 1.857 ( 0.513 0.296 0.000) 0.593 1.885 ( 9.601 5.543 0.000) 11.086 2.082 ( 0.646 0.373 0.000) 0.746 2.169 ( 4.267 2.463 0.000) 4.927 2.333 ( 0.274 0.158 0.000) 0.316 2.346 ( -4.317 -2.492 0.000) 4.985 2.401 ( -4.840 -2.794 0.000) 5.589 2.978 ( 20.772 11.993 0.000) 23.985 3.068 ( 16.144 9.321 0.000) 18.641 3.807 ( -21.145 -12.208 0.000) 24.416 3.822 ( -21.066 -12.162 0.000) 24.325 4.012 ( 2.566 1.482 0.000) 2.964 4.014 ( 2.584 1.492 0.000) 2.984 4.534 ( -2.873 -1.659 0.000) 3.318 4.551 ( -2.759 -1.593 0.000) 3.186 4.714 ( -9.152 -5.284 0.000) 10.568 4.716 ( -9.198 -5.311 0.000) 10.621 4.848 ( -10.322 -5.960 0.000) 11.919 4.852 ( -10.384 -5.995 0.000) 11.990 6.008 ( -6.077 -3.509 0.000) 7.017 6.016 ( -6.103 -3.524 0.000) 7.048 7.557 ( 1.059 0.612 0.000) 1.223 7.560 ( 1.090 0.629 0.000) 1.258 7.956 ( 10.224 5.903 0.000) 11.806 7.962 ( 9.969 5.755 0.000) 11.511 9.016 ( -4.614 -2.664 0.000) 5.327 9.023 ( -4.503 -2.600 0.000) 5.200 9.124 ( 3.458 1.996 0.000) 3.993 9.130 ( 3.469 2.003 0.000) 4.006 9.352 ( 10.341 5.970 0.000) 11.941 9.358 ( 10.394 6.001 0.000) 12.002 9.630 ( 1.341 0.774 0.000) 1.548 9.633 ( 1.374 0.794 0.000) 1.587 9.823 ( 5.480 3.164 0.000) 6.328 9.830 ( 5.554 3.207 0.000) 6.413 10.120 ( -0.210 -0.121 0.000) 0.242 10.160 ( -1.235 -0.713 0.000) 1.426 10.430 ( -9.060 -5.231 0.000) 10.462 10.432 ( -8.957 -5.171 0.000) 10.342 10.813 ( 0.004 0.003 0.000) 0.005 10.818 ( 0.052 0.030 0.000) 0.059 11.367 ( 2.473 1.428 0.000) 2.855 11.412 ( 2.565 1.481 0.000) 2.962 11.440 ( 1.724 0.995 0.000) 1.990 11.497 ( 1.863 1.075 0.000) 2.151 ======================= Grid point 4 (5/28) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 16.160 9.330 0.000) 18.660 1.514 ( 11.723 6.769 0.000) 13.537 1.566 ( 2.244 1.296 0.000) 2.591 1.606 ( 12.638 7.297 0.000) 14.593 1.643 ( 2.383 1.376 0.000) 2.751 1.653 ( -0.331 -0.191 0.000) 0.382 1.679 ( 13.200 7.621 0.000) 15.242 1.763 ( -2.968 -1.713 0.000) 3.427 1.764 ( -1.215 -0.702 0.000) 1.403 1.868 ( 0.329 0.190 0.000) 0.380 1.995 ( 0.951 0.549 0.000) 1.098 2.077 ( -0.457 -0.264 0.000) 0.528 2.228 ( -5.464 -3.155 0.000) 6.309 2.262 ( -7.025 -4.056 0.000) 8.112 2.274 ( 5.482 3.165 0.000) 6.330 2.342 ( 1.282 0.740 0.000) 1.480 3.316 ( -19.952 -11.519 0.000) 23.038 3.332 ( -20.093 -11.601 0.000) 23.202 3.515 ( 24.164 13.951 0.000) 27.902 3.539 ( 22.954 13.253 0.000) 26.505 4.088 ( 3.844 2.219 0.000) 4.438 4.090 ( 3.816 2.203 0.000) 4.406 4.478 ( -1.795 -1.037 0.000) 2.073 4.498 ( -1.711 -0.988 0.000) 1.975 4.511 ( -7.869 -4.543 0.000) 9.086 4.512 ( -7.940 -4.584 0.000) 9.168 4.534 ( -16.860 -9.734 0.000) 19.468 4.537 ( -16.788 -9.692 0.000) 19.385 5.897 ( -3.294 -1.902 0.000) 3.804 5.905 ( -3.297 -1.903 0.000) 3.807 7.577 ( 0.650 0.376 0.000) 0.751 7.581 ( 0.662 0.382 0.000) 0.764 8.176 ( 8.130 4.694 0.000) 9.388 8.177 ( 7.975 4.604 0.000) 9.209 8.901 ( -4.850 -2.800 0.000) 5.600 8.911 ( -4.706 -2.717 0.000) 5.434 9.190 ( 2.079 1.200 0.000) 2.401 9.196 ( 2.073 1.197 0.000) 2.393 9.595 ( 10.097 5.829 0.000) 11.659 9.601 ( 10.079 5.819 0.000) 11.638 9.656 ( 0.818 0.472 0.000) 0.944 9.659 ( 0.841 0.485 0.000) 0.971 9.936 ( 4.019 2.320 0.000) 4.640 9.944 ( 4.016 2.319 0.000) 4.637 10.108 ( -0.821 -0.474 0.000) 0.948 10.130 ( -1.336 -0.772 0.000) 1.543 10.217 ( -9.011 -5.202 0.000) 10.405 10.221 ( -8.947 -5.166 0.000) 10.331 10.813 ( -0.004 -0.002 0.000) 0.004 10.819 ( 0.022 0.013 0.000) 0.026 11.415 ( 1.561 0.901 0.000) 1.802 11.463 ( 1.711 0.988 0.000) 1.975 11.471 ( 0.952 0.549 0.000) 1.099 11.527 ( 0.791 0.457 0.000) 0.913 ======================= Grid point 5 (6/28) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -0.000 -0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.680 ( -0.000 -0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.814 ( -0.000 -0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.880 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.070 ( 0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 0.000) 0.000 2.145 ( -0.000 -0.000 0.000) 0.000 2.379 ( -0.000 -0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.985 ( -0.000 -0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.149 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 4.154 ( -0.000 -0.000 0.000) 0.000 4.399 ( -0.015 -0.009 0.000) 0.017 4.399 ( 0.015 0.009 0.000) 0.017 4.457 ( 0.000 0.000 0.000) 0.000 4.477 ( 0.000 0.000 0.000) 0.000 5.859 ( 0.000 0.000 0.000) 0.000 5.867 ( -0.000 -0.000 0.000) 0.000 7.585 ( 0.000 0.000 0.000) 0.000 7.589 ( 0.000 0.000 0.000) 0.000 8.282 ( 0.000 0.000 0.000) 0.000 8.283 ( 0.000 0.000 0.000) 0.000 8.833 ( -0.000 -0.000 0.000) 0.000 8.845 ( 0.000 0.000 0.000) 0.000 9.214 ( 0.000 0.000 0.000) 0.000 9.221 ( 0.000 0.000 0.000) 0.000 9.666 ( 0.000 0.000 0.000) 0.000 9.669 ( 0.000 0.000 0.000) 0.000 9.751 ( 0.000 0.000 0.000) 0.000 9.752 ( -0.000 -0.000 0.000) 0.000 9.990 ( 0.000 0.000 0.000) 0.000 9.997 ( -0.000 -0.000 0.000) 0.000 10.079 ( -0.000 -0.000 0.000) 0.000 10.080 ( 0.000 0.000 0.000) 0.000 10.092 ( 0.000 0.000 0.000) 0.000 10.109 ( -0.000 -0.000 0.000) 0.000 10.813 ( 0.000 0.000 0.000) 0.000 10.819 ( 0.000 0.000 0.000) 0.000 11.434 ( 0.000 0.000 0.000) 0.000 11.480 ( -0.000 -0.000 0.000) 0.000 11.486 ( -0.000 -0.000 0.000) 0.000 11.535 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/28) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 8.904 15.422 0.000) 17.808 0.723 ( 10.101 17.495 0.000) 20.201 0.793 ( 9.794 16.964 0.000) 19.588 1.139 ( -1.245 -2.156 0.000) 2.490 1.226 ( 12.033 20.842 0.000) 24.067 1.295 ( 16.333 28.289 0.000) 32.666 1.626 ( -2.442 -4.229 0.000) 4.883 1.709 ( -0.423 -0.732 0.000) 0.845 1.825 ( 0.135 0.233 0.000) 0.269 1.943 ( 0.919 1.591 0.000) 1.837 1.954 ( -1.791 -3.102 0.000) 3.581 2.013 ( 0.749 1.298 0.000) 1.498 2.066 ( -1.086 -1.881 0.000) 2.172 2.285 ( 1.873 3.244 0.000) 3.746 2.445 ( -0.807 -1.398 0.000) 1.614 2.505 ( -1.033 -1.790 0.000) 2.067 2.600 ( 2.394 4.146 0.000) 4.787 2.803 ( 1.492 2.585 0.000) 2.985 3.964 ( 0.609 1.055 0.000) 1.219 3.965 ( 0.579 1.002 0.000) 1.157 4.352 ( -8.796 -15.235 0.000) 17.592 4.367 ( -8.753 -15.161 0.000) 17.506 4.621 ( -1.484 -2.570 0.000) 2.968 4.632 ( -1.537 -2.662 0.000) 3.074 4.946 ( -4.950 -8.573 0.000) 9.899 4.949 ( -4.961 -8.592 0.000) 9.921 5.065 ( -1.281 -2.218 0.000) 2.561 5.068 ( -1.274 -2.207 0.000) 2.549 6.192 ( -3.500 -6.062 0.000) 7.000 6.203 ( -3.572 -6.186 0.000) 7.144 7.528 ( 0.774 1.341 0.000) 1.549 7.530 ( 0.746 1.292 0.000) 1.491 7.674 ( 4.531 7.847 0.000) 9.061 7.685 ( 4.566 7.909 0.000) 9.132 9.023 ( 2.132 3.693 0.000) 4.264 9.025 ( 2.104 3.644 0.000) 4.208 9.086 ( 3.983 6.898 0.000) 7.965 9.090 ( 4.015 6.955 0.000) 8.031 9.118 ( -1.343 -2.327 0.000) 2.687 9.123 ( -1.445 -2.503 0.000) 2.890 9.592 ( 0.879 1.522 0.000) 1.757 9.593 ( 0.852 1.477 0.000) 1.705 9.664 ( 2.746 4.756 0.000) 5.492 9.667 ( 2.752 4.767 0.000) 5.504 10.119 ( 0.105 0.183 0.000) 0.211 10.199 ( -0.840 -1.455 0.000) 1.680 10.669 ( -4.010 -6.945 0.000) 8.019 10.669 ( -3.892 -6.740 0.000) 7.783 10.812 ( -0.002 -0.004 0.000) 0.004 10.815 ( 0.015 0.026 0.000) 0.030 11.294 ( 1.335 2.312 0.000) 2.669 11.337 ( 1.345 2.330 0.000) 2.691 11.384 ( 1.047 1.814 0.000) 2.095 11.428 ( 1.510 2.616 0.000) 3.020 ======================= Grid point 13 (8/28) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 15.273 17.865 0.000) 23.504 1.066 ( 11.271 14.595 0.000) 18.440 1.163 ( 14.574 11.926 0.000) 18.832 1.190 ( 5.999 6.124 0.000) 8.573 1.517 ( 5.624 7.200 0.000) 9.136 1.567 ( -0.966 -1.352 0.000) 1.662 1.691 ( -1.476 0.757 0.000) 1.659 1.780 ( 11.612 14.392 0.000) 18.493 1.832 ( 0.358 -1.926 0.000) 1.959 1.873 ( -2.612 -2.601 0.000) 3.686 1.885 ( -2.507 -1.776 0.000) 3.072 2.059 ( 1.565 0.425 0.000) 1.622 2.133 ( 3.170 3.659 0.000) 4.841 2.324 ( 0.644 0.165 0.000) 0.665 2.401 ( -3.015 -0.880 0.000) 3.141 2.454 ( -3.126 -1.637 0.000) 3.529 2.802 ( 12.885 12.369 0.000) 17.861 2.931 ( 8.991 7.765 0.000) 11.880 3.977 ( -15.114 -17.368 0.000) 23.023 3.993 ( -15.127 -17.231 0.000) 22.929 3.998 ( 1.570 2.222 0.000) 2.721 3.998 ( 1.608 2.235 0.000) 2.753 4.559 ( -2.395 -2.691 0.000) 3.603 4.570 ( -2.138 -2.959 0.000) 3.651 4.733 ( -6.985 -12.579 0.000) 14.389 4.736 ( -6.998 -12.611 0.000) 14.423 4.994 ( -5.790 -0.482 0.000) 5.810 4.997 ( -5.790 -0.518 0.000) 5.813 6.046 ( -5.057 -7.361 0.000) 8.930 6.054 ( -5.113 -7.517 0.000) 9.092 7.559 ( 0.652 2.064 0.000) 2.164 7.561 ( 0.776 1.973 0.000) 2.120 7.865 ( 7.803 8.108 0.000) 11.253 7.873 ( 7.623 7.953 0.000) 11.016 9.048 ( -3.113 -3.981 0.000) 5.053 9.052 ( -2.981 -4.153 0.000) 5.111 9.105 ( 2.511 4.199 0.000) 4.893 9.109 ( 2.753 4.002 0.000) 4.857 9.262 ( 7.547 7.730 0.000) 10.803 9.267 ( 7.558 7.797 0.000) 10.859 9.627 ( 0.957 1.995 0.000) 2.213 9.628 ( 1.024 1.947 0.000) 2.200 9.776 ( 4.264 4.717 0.000) 6.359 9.780 ( 4.456 4.628 0.000) 6.424 10.121 ( -0.024 -0.007 0.000) 0.025 10.170 ( -0.942 -1.058 0.000) 1.417 10.504 ( -6.534 -7.360 0.000) 9.842 10.505 ( -6.502 -7.428 0.000) 9.871 10.812 ( 0.003 -0.076 0.000) 0.076 10.816 ( 0.073 -0.091 0.000) 0.116 11.348 ( 1.959 2.393 0.000) 3.092 11.390 ( 1.999 2.260 0.000) 3.017 11.425 ( 1.438 1.733 0.000) 2.252 11.480 ( 1.659 1.965 0.000) 2.571 ======================= Grid point 14 (9/28) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 16.355 16.263 0.000) 23.064 1.391 ( 11.287 10.132 0.000) 15.167 1.453 ( 12.629 10.273 0.000) 16.279 1.512 ( 13.550 8.076 0.000) 15.775 1.562 ( 0.711 0.473 0.000) 0.853 1.622 ( 2.349 2.595 0.000) 3.500 1.678 ( -1.211 1.812 0.000) 2.179 1.777 ( -1.527 -2.342 0.000) 2.796 1.805 ( -2.751 -1.210 0.000) 3.006 1.867 ( 0.494 0.811 0.000) 0.950 1.989 ( 1.549 3.126 0.000) 3.489 2.055 ( 0.475 -2.603 0.000) 2.646 2.217 ( 3.853 2.209 0.000) 4.441 2.322 ( -5.536 0.188 0.000) 5.539 2.323 ( 0.576 -1.059 0.000) 1.205 2.360 ( -6.140 -0.925 0.000) 6.210 3.249 ( 20.932 14.053 0.000) 25.212 3.284 ( 19.068 11.628 0.000) 22.334 3.509 ( -18.050 -17.093 0.000) 24.859 3.526 ( -18.077 -16.960 0.000) 24.787 4.068 ( 2.847 4.245 0.000) 5.111 4.069 ( 2.817 4.428 0.000) 5.249 4.464 ( -7.355 -16.165 0.000) 17.760 4.465 ( -7.405 -16.237 0.000) 17.846 4.493 ( -1.954 -2.394 0.000) 3.090 4.508 ( -1.618 -2.676 0.000) 3.127 4.845 ( -12.754 2.960 0.000) 13.092 4.848 ( -12.778 2.918 0.000) 13.107 5.895 ( -2.861 -7.891 0.000) 8.394 5.902 ( -2.791 -8.064 0.000) 8.534 7.588 ( 0.038 2.463 0.000) 2.464 7.591 ( 0.121 2.388 0.000) 2.391 8.088 ( 8.487 7.155 0.000) 11.101 8.091 ( 8.269 7.024 0.000) 10.850 8.935 ( -4.109 -5.440 0.000) 6.818 8.941 ( -3.853 -5.575 0.000) 6.777 9.184 ( 1.675 3.814 0.000) 4.165 9.189 ( 1.798 3.665 0.000) 4.082 9.488 ( 9.366 7.324 0.000) 11.890 9.494 ( 9.383 7.364 0.000) 11.927 9.661 ( 0.442 2.165 0.000) 2.210 9.662 ( 0.509 2.087 0.000) 2.148 9.893 ( 4.119 3.600 0.000) 5.471 9.899 ( 4.253 3.503 0.000) 5.510 10.115 ( -0.492 -0.355 0.000) 0.607 10.143 ( -1.093 -0.910 0.000) 1.422 10.303 ( -7.882 -7.280 0.000) 10.730 10.307 ( -7.755 -7.172 0.000) 10.563 10.811 ( 0.046 -0.168 0.000) 0.175 10.816 ( 0.117 -0.212 0.000) 0.242 11.402 ( 1.611 1.964 0.000) 2.540 11.445 ( 1.849 1.666 0.000) 2.489 11.463 ( 1.021 1.218 0.000) 1.589 11.520 ( 0.995 1.154 0.000) 1.524 ======================= Grid point 15 (10/28) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 4.902 4.594 0.000) 6.718 1.586 ( 1.246 1.908 0.000) 2.279 1.624 ( 6.213 3.542 0.000) 7.152 1.644 ( 0.758 -0.095 0.000) 0.763 1.672 ( 1.351 1.199 0.000) 1.806 1.706 ( 1.811 -1.614 0.000) 2.426 1.748 ( 2.166 4.376 0.000) 4.882 1.795 ( 4.396 5.070 0.000) 6.710 1.831 ( 5.760 5.019 0.000) 7.640 1.882 ( -0.181 1.310 0.000) 1.322 1.983 ( -0.486 -2.150 0.000) 2.204 2.036 ( -0.099 -2.693 0.000) 2.695 2.230 ( -6.192 2.661 0.000) 6.740 2.243 ( -6.533 2.877 0.000) 7.138 2.336 ( 5.873 2.827 0.000) 6.518 2.356 ( 3.650 1.021 0.000) 3.790 3.076 ( -11.286 -11.839 0.000) 16.357 3.089 ( -11.921 -11.960 0.000) 16.887 3.740 ( 22.217 7.292 0.000) 23.383 3.748 ( 22.203 6.503 0.000) 23.136 4.138 ( -7.307 -13.700 0.000) 15.526 4.139 ( -6.982 -13.112 0.000) 14.855 4.180 ( -0.501 0.840 0.000) 0.978 4.185 ( -0.527 0.924 0.000) 1.063 4.452 ( -0.385 -1.583 0.000) 1.629 4.468 ( -0.136 -1.878 0.000) 1.883 4.648 ( -14.463 9.332 0.000) 17.213 4.650 ( -14.533 9.306 0.000) 17.257 5.806 ( 1.550 -7.189 0.000) 7.354 5.813 ( 1.650 -7.377 0.000) 7.559 7.606 ( -0.836 2.402 0.000) 2.544 7.610 ( -0.782 2.322 0.000) 2.450 8.267 ( 4.043 4.378 0.000) 5.960 8.268 ( 4.147 4.404 0.000) 6.049 8.820 ( -1.755 -5.134 0.000) 5.426 8.830 ( -1.520 -5.297 0.000) 5.511 9.231 ( -0.173 2.822 0.000) 2.827 9.237 ( -0.096 2.695 0.000) 2.697 9.682 ( -0.482 1.950 0.000) 2.009 9.683 ( -0.399 1.818 0.000) 1.861 9.705 ( 7.049 4.798 0.000) 8.527 9.710 ( 6.825 4.701 0.000) 8.287 9.978 ( 2.123 1.677 0.000) 2.705 9.984 ( 2.172 1.596 0.000) 2.695 10.098 ( -0.773 -0.445 0.000) 0.892 10.108 ( -5.779 -5.289 0.000) 7.834 10.112 ( -5.964 -5.387 0.000) 8.037 10.116 ( -0.972 -0.596 0.000) 1.140 10.811 ( 0.102 -0.218 0.000) 0.240 10.816 ( 0.156 -0.284 0.000) 0.324 11.437 ( 0.416 1.148 0.000) 1.221 11.480 ( 0.653 0.689 0.000) 0.950 11.483 ( 0.373 0.602 0.000) 0.709 11.537 ( 0.128 0.541 0.000) 0.556 ======================= Grid point 23 (11/28) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 12.071 20.907 0.000) 24.141 1.345 ( 7.412 12.838 0.000) 14.824 1.391 ( 7.641 13.235 0.000) 15.282 1.422 ( 7.678 13.299 0.000) 15.357 1.558 ( 0.219 0.379 0.000) 0.438 1.615 ( 1.863 3.227 0.000) 3.727 1.709 ( 0.654 1.133 0.000) 1.308 1.771 ( -1.559 -2.701 0.000) 3.119 1.823 ( -1.221 -2.116 0.000) 2.443 1.866 ( 0.561 0.972 0.000) 1.123 1.999 ( 2.920 5.058 0.000) 5.840 2.029 ( -1.658 -2.872 0.000) 3.317 2.194 ( 1.560 2.702 0.000) 3.120 2.311 ( -0.640 -1.109 0.000) 1.281 2.380 ( -0.798 -1.382 0.000) 1.596 2.418 ( -1.259 -2.181 0.000) 2.518 3.127 ( 10.850 18.793 0.000) 21.700 3.167 ( 8.902 15.419 0.000) 17.805 3.582 ( -12.450 -21.563 0.000) 24.899 3.600 ( -12.372 -21.429 0.000) 24.744 4.065 ( 2.750 4.763 0.000) 5.500 4.069 ( 2.846 4.929 0.000) 5.692 4.447 ( -8.910 -15.432 0.000) 17.819 4.448 ( -8.942 -15.488 0.000) 17.884 4.499 ( -1.793 -3.106 0.000) 3.586 4.506 ( -1.855 -3.213 0.000) 3.710 4.980 ( -0.695 -1.204 0.000) 1.390 4.982 ( -0.730 -1.265 0.000) 1.460 5.872 ( -5.515 -9.552 0.000) 11.030 5.877 ( -5.600 -9.700 0.000) 11.200 7.605 ( 1.341 2.323 0.000) 2.682 7.606 ( 1.352 2.342 0.000) 2.704 8.045 ( 5.630 9.752 0.000) 11.261 8.050 ( 5.512 9.547 0.000) 11.023 8.943 ( -3.679 -6.372 0.000) 7.358 8.944 ( -3.727 -6.456 0.000) 7.455 9.194 ( 2.457 4.256 0.000) 4.914 9.194 ( 2.461 4.263 0.000) 4.922 9.438 ( 5.610 9.717 0.000) 11.221 9.445 ( 5.632 9.755 0.000) 11.264 9.670 ( 1.247 2.159 0.000) 2.494 9.672 ( 1.270 2.199 0.000) 2.540 9.874 ( 2.807 4.861 0.000) 5.613 9.877 ( 2.799 4.848 0.000) 5.597 10.118 ( -0.212 -0.367 0.000) 0.424 10.149 ( -0.656 -1.137 0.000) 1.312 10.336 ( -5.303 -9.186 0.000) 10.607 10.339 ( -5.206 -9.016 0.000) 10.411 10.810 ( -0.084 -0.145 0.000) 0.168 10.813 ( -0.089 -0.154 0.000) 0.178 11.398 ( 1.446 2.505 0.000) 2.893 11.436 ( 1.279 2.216 0.000) 2.558 11.460 ( 0.916 1.587 0.000) 1.833 11.517 ( 0.900 1.559 0.000) 1.800 ======================= Grid point 24 (12/28) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 6.115 8.743 0.000) 10.669 1.564 ( 5.922 6.663 0.000) 8.915 1.586 ( 1.993 4.013 0.000) 4.481 1.615 ( 3.623 2.909 0.000) 4.646 1.638 ( 5.108 3.582 0.000) 6.239 1.663 ( 1.153 1.431 0.000) 1.838 1.759 ( 2.761 6.224 0.000) 6.809 1.780 ( 3.239 4.946 0.000) 5.912 1.817 ( 1.624 3.175 0.000) 3.567 1.895 ( 0.771 1.983 0.000) 2.128 1.969 ( -1.048 -2.898 0.000) 3.082 2.029 ( -0.754 -1.132 0.000) 1.360 2.271 ( 4.699 4.182 0.000) 6.291 2.309 ( 2.111 0.616 0.000) 2.199 2.346 ( -3.261 1.962 0.000) 3.806 2.365 ( -3.887 1.016 0.000) 4.018 3.144 ( -13.360 -18.857 0.000) 23.110 3.165 ( -13.496 -18.685 0.000) 23.050 3.496 ( 14.021 10.049 0.000) 17.250 3.499 ( 13.856 9.297 0.000) 16.686 4.130 ( -8.003 -14.292 0.000) 16.380 4.131 ( -8.044 -14.453 0.000) 16.541 4.191 ( 2.924 5.643 0.000) 6.356 4.197 ( 3.012 5.812 0.000) 6.546 4.444 ( -1.131 -2.346 0.000) 2.604 4.452 ( -0.821 -2.672 0.000) 2.795 4.938 ( -7.107 6.566 0.000) 9.676 4.940 ( -7.078 6.482 0.000) 9.597 5.694 ( -1.516 -11.970 0.000) 12.066 5.697 ( -1.484 -12.137 0.000) 12.228 7.644 ( 0.059 2.782 0.000) 2.782 7.645 ( 0.135 2.702 0.000) 2.706 8.239 ( 5.795 8.006 0.000) 9.883 8.241 ( 5.670 7.917 0.000) 9.738 8.802 ( -3.814 -7.671 0.000) 8.567 8.805 ( -3.562 -7.828 0.000) 8.600 9.264 ( 0.781 3.855 0.000) 3.933 9.266 ( 0.921 3.720 0.000) 3.832 9.638 ( 6.914 7.559 0.000) 10.244 9.645 ( 6.886 7.593 0.000) 10.250 9.707 ( 0.339 2.202 0.000) 2.228 9.708 ( 0.279 2.236 0.000) 2.253 9.960 ( 2.312 2.950 0.000) 3.748 9.963 ( 2.482 2.794 0.000) 3.737 10.105 ( -0.609 -0.619 0.000) 0.868 10.125 ( -0.847 -0.915 0.000) 1.247 10.148 ( -6.029 -8.037 0.000) 10.047 10.153 ( -6.020 -7.998 0.000) 10.010 10.807 ( -0.003 -0.226 0.000) 0.226 10.810 ( 0.043 -0.312 0.000) 0.315 11.441 ( 0.836 1.836 0.000) 2.017 11.473 ( 0.957 1.085 0.000) 1.447 11.485 ( 0.464 0.979 0.000) 1.083 11.540 ( 0.393 0.852 0.000) 0.938 ======================= Grid point 25 (13/28) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -0.068 0.118 0.000) 0.137 1.614 ( 0.187 -0.324 0.000) 0.374 1.655 ( 0.050 -0.086 0.000) 0.100 1.662 ( -0.992 1.718 0.000) 1.983 1.671 ( 0.258 -0.447 0.000) 0.516 1.688 ( 0.513 -0.888 0.000) 1.025 1.833 ( -2.175 3.767 0.000) 4.350 1.876 ( -1.205 2.087 0.000) 2.410 1.891 ( -0.698 1.208 0.000) 1.395 1.919 ( -1.171 2.027 0.000) 2.341 1.954 ( 0.322 -0.558 0.000) 0.645 1.990 ( 0.755 -1.308 0.000) 1.510 2.321 ( -3.001 5.199 0.000) 6.003 2.331 ( -2.742 4.750 0.000) 5.485 2.376 ( -1.043 1.807 0.000) 2.086 2.401 ( -1.494 2.587 0.000) 2.987 2.869 ( 4.680 -8.105 0.000) 9.359 2.885 ( 4.482 -7.763 0.000) 8.964 3.770 ( 4.014 -6.952 0.000) 8.027 3.776 ( 3.952 -6.844 0.000) 7.903 3.868 ( 2.358 -4.085 0.000) 4.716 3.875 ( 2.484 -4.302 0.000) 4.968 4.274 ( -2.075 3.595 0.000) 4.151 4.279 ( -2.013 3.487 0.000) 4.027 4.421 ( 0.723 -1.252 0.000) 1.446 4.430 ( 0.963 -1.668 0.000) 1.926 4.897 ( -8.384 14.521 0.000) 16.767 4.898 ( -8.384 14.522 0.000) 16.768 5.616 ( 6.553 -11.350 0.000) 13.106 5.618 ( 6.669 -11.551 0.000) 13.338 7.659 ( -1.402 2.429 0.000) 2.805 7.661 ( -1.350 2.339 0.000) 2.700 8.350 ( -2.211 3.830 0.000) 4.422 8.351 ( -2.208 3.825 0.000) 4.416 8.710 ( 3.099 -5.367 0.000) 6.198 8.715 ( 3.234 -5.601 0.000) 6.467 9.291 ( -1.584 2.743 0.000) 3.168 9.293 ( -1.503 2.603 0.000) 3.006 9.722 ( -0.982 1.701 0.000) 1.964 9.722 ( -1.016 1.760 0.000) 2.032 9.772 ( -0.934 1.617 0.000) 1.867 9.776 ( -1.045 1.809 0.000) 2.089 9.999 ( -0.303 0.525 0.000) 0.607 10.004 ( -0.212 0.368 0.000) 0.424 10.023 ( 1.682 -2.913 0.000) 3.363 10.024 ( 1.669 -2.891 0.000) 3.338 10.093 ( 0.035 -0.061 0.000) 0.071 10.109 ( 0.033 -0.057 0.000) 0.065 10.806 ( 0.123 -0.212 0.000) 0.245 10.809 ( 0.190 -0.329 0.000) 0.380 11.459 ( -0.570 0.987 0.000) 1.140 11.487 ( 0.001 -0.001 0.000) 0.001 11.494 ( -0.269 0.467 0.000) 0.539 11.548 ( -0.248 0.429 0.000) 0.495 ======================= Grid point 35 (14/28) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 0.712 1.232 0.000) 1.423 1.609 ( -0.724 -1.254 0.000) 1.448 1.650 ( 1.229 2.129 0.000) 2.459 1.663 ( 0.053 0.092 0.000) 0.107 1.678 ( -0.023 -0.040 0.000) 0.047 1.681 ( 1.220 2.113 0.000) 2.440 1.883 ( 1.600 2.772 0.000) 3.201 1.884 ( 2.190 3.794 0.000) 4.380 1.906 ( 2.389 4.138 0.000) 4.778 1.937 ( -0.116 -0.201 0.000) 0.232 1.941 ( 1.045 1.809 0.000) 2.089 1.987 ( -1.566 -2.713 0.000) 3.132 2.384 ( 0.742 1.285 0.000) 1.484 2.386 ( 0.472 0.818 0.000) 0.945 2.401 ( 5.085 8.807 0.000) 10.170 2.430 ( 6.540 11.327 0.000) 13.079 2.783 ( -9.085 -15.735 0.000) 18.169 2.803 ( -9.402 -16.285 0.000) 18.804 3.659 ( 4.288 7.426 0.000) 8.575 3.665 ( 4.317 7.478 0.000) 8.635 3.858 ( -6.411 -11.104 0.000) 12.822 3.861 ( -6.325 -10.955 0.000) 12.650 4.310 ( 2.160 3.741 0.000) 4.320 4.312 ( 2.037 3.528 0.000) 4.073 4.409 ( -0.571 -0.990 0.000) 1.143 4.411 ( -0.663 -1.148 0.000) 1.326 5.110 ( 5.607 9.712 0.000) 11.214 5.111 ( 5.655 9.795 0.000) 11.310 5.439 ( -6.961 -12.057 0.000) 13.922 5.440 ( -6.982 -12.093 0.000) 13.964 7.686 ( 0.669 1.158 0.000) 1.338 7.686 ( 0.677 1.172 0.000) 1.353 8.398 ( 4.053 7.020 0.000) 8.106 8.399 ( 4.113 7.123 0.000) 8.225 8.645 ( -4.111 -7.121 0.000) 8.222 8.645 ( -4.137 -7.166 0.000) 8.274 9.322 ( 0.941 1.629 0.000) 1.882 9.323 ( 0.943 1.633 0.000) 1.886 9.740 ( 0.555 0.961 0.000) 1.110 9.741 ( 0.516 0.893 0.000) 1.032 9.782 ( 3.586 6.212 0.000) 7.173 9.790 ( 3.672 6.361 0.000) 7.345 9.995 ( -3.745 -6.487 0.000) 7.490 9.999 ( -3.873 -6.709 0.000) 7.747 10.005 ( 0.692 1.198 0.000) 1.384 10.005 ( 0.732 1.268 0.000) 1.464 10.093 ( -0.278 -0.482 0.000) 0.556 10.110 ( -0.283 -0.490 0.000) 0.566 10.804 ( -0.047 -0.081 0.000) 0.093 10.805 ( -0.099 -0.172 0.000) 0.198 11.471 ( 0.591 1.024 0.000) 1.182 11.485 ( 0.041 0.071 0.000) 0.082 11.499 ( 0.216 0.374 0.000) 0.432 11.552 ( 0.188 0.326 0.000) 0.376 ======================= Grid point 109 (15/28) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.135 ( -0.000 -0.000 5.595) 5.595 0.135 ( 0.000 0.000 5.595) 5.595 0.240 ( 0.000 -0.000 -3.486) 3.486 0.240 ( 0.000 0.000 -3.486) 3.486 0.585 ( 0.000 0.000 24.860) 24.860 1.077 ( -0.000 0.000 -17.796) 17.796 1.740 ( 0.000 0.000 2.383) 2.383 1.740 ( 0.000 0.000 2.383) 2.383 1.800 ( -0.000 0.000 -2.478) 2.478 1.800 ( -0.000 0.000 -2.478) 2.478 2.021 ( 0.000 -0.000 -0.322) 0.322 2.022 ( 0.000 0.000 -0.738) 0.738 2.400 ( 0.000 0.000 8.963) 8.963 2.494 ( 0.000 -0.000 1.454) 1.454 2.494 ( -0.000 0.000 1.454) 1.454 2.528 ( -0.000 0.000 -1.279) 1.279 2.528 ( 0.000 -0.000 -1.279) 1.279 2.574 ( -0.000 0.000 -5.724) 5.724 3.947 ( -0.000 -0.000 0.036) 0.036 3.948 ( 0.000 0.000 -0.036) 0.036 4.680 ( 0.000 0.000 0.261) 0.261 4.680 ( -0.000 0.000 0.261) 0.261 4.687 ( 0.000 0.000 -0.262) 0.262 4.687 ( 0.000 -0.000 -0.262) 0.262 5.115 ( 0.000 0.000 0.071) 0.071 5.115 ( -0.000 0.000 0.071) 0.071 5.117 ( 0.000 0.000 -0.070) 0.070 5.117 ( 0.000 -0.000 -0.070) 0.070 6.323 ( 0.000 0.000 0.269) 0.269 6.329 ( 0.000 -0.000 -0.267) 0.267 7.503 ( 0.000 0.000 0.051) 0.051 7.503 ( 0.000 0.000 0.051) 0.051 7.504 ( 0.000 0.000 -0.052) 0.052 7.504 ( 0.000 0.000 -0.052) 0.052 8.943 ( -0.000 -0.000 0.056) 0.056 8.943 ( 0.000 -0.000 0.056) 0.056 8.944 ( 0.000 0.000 -0.055) 0.055 8.944 ( -0.000 0.000 -0.055) 0.055 9.163 ( 0.000 -0.000 0.060) 0.060 9.165 ( -0.000 -0.000 -0.070) 0.070 9.561 ( 0.000 -0.000 0.028) 0.028 9.561 ( -0.000 -0.000 0.028) 0.028 9.562 ( 0.000 0.000 -0.029) 0.029 9.562 ( -0.000 -0.000 -0.029) 0.029 10.230 ( 0.000 0.000 0.307) 0.307 10.238 ( 0.000 0.000 -0.313) 0.313 10.813 ( -0.000 0.000 0.039) 0.039 10.813 ( -0.000 0.000 0.039) 0.039 10.814 ( 0.000 -0.000 -0.039) 0.039 10.814 ( 0.000 0.000 -0.039) 0.039 11.253 ( 0.000 -0.000 0.808) 0.808 11.273 ( -0.000 0.000 -0.801) 0.801 11.350 ( -0.000 0.000 0.223) 0.223 11.356 ( 0.000 -0.000 -0.218) 0.218 ======================= Grid point 110 (16/28) ======================= q-point: ( 0.10 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( 17.204 9.933 3.225) 20.126 0.511 ( 16.761 9.677 -3.051) 19.592 0.544 ( 4.299 2.482 18.420) 19.078 0.763 ( 25.376 14.651 -1.942) 29.366 0.807 ( 27.507 15.881 3.224) 31.925 1.052 ( 1.111 0.641 -12.972) 13.035 1.735 ( -0.373 -0.215 2.668) 2.702 1.791 ( -1.849 -1.067 1.958) 2.897 1.801 ( 0.132 0.076 -2.710) 2.714 1.815 ( 1.626 0.939 -0.486) 1.939 1.989 ( -2.851 -1.646 0.169) 3.296 2.006 ( -1.514 -0.874 -0.813) 1.928 2.235 ( -7.004 -4.044 3.200) 8.698 2.249 ( -2.178 -1.257 1.630) 2.997 2.482 ( -1.081 -0.624 1.439) 1.905 2.515 ( -1.126 -0.650 -1.256) 1.808 2.600 ( 2.774 1.601 3.732) 4.918 2.710 ( 2.574 1.486 -5.106) 5.908 3.952 ( 0.425 0.245 0.034) 0.492 3.953 ( 0.422 0.244 -0.034) 0.488 4.568 ( -9.540 -5.508 0.284) 11.020 4.575 ( -9.516 -5.494 -0.269) 10.992 4.660 ( -1.715 -0.990 0.269) 1.999 4.667 ( -1.699 -0.981 -0.270) 1.980 5.062 ( -4.557 -2.631 0.072) 5.262 5.063 ( -4.557 -2.631 -0.070) 5.263 5.096 ( -1.831 -1.057 0.062) 2.116 5.097 ( -1.822 -1.052 -0.076) 2.105 6.279 ( -3.736 -2.157 0.251) 4.321 6.285 ( -3.770 -2.176 -0.254) 4.360 7.511 ( 0.678 0.391 0.050) 0.784 7.512 ( 0.677 0.391 -0.050) 0.783 7.567 ( 5.257 3.035 0.193) 6.073 7.570 ( 5.424 3.132 -0.080) 6.264 8.970 ( 2.299 1.327 0.086) 2.656 8.973 ( 2.344 1.353 -0.084) 2.708 8.992 ( 4.289 2.476 0.068) 4.953 8.994 ( 4.306 2.486 -0.084) 4.973 9.149 ( -1.146 -0.662 0.213) 1.340 9.152 ( -1.143 -0.660 -0.118) 1.325 9.572 ( 0.864 0.499 0.028) 0.998 9.572 ( 0.865 0.499 -0.028) 0.999 9.598 ( 3.114 1.798 0.047) 3.596 9.599 ( 3.142 1.814 -0.027) 3.629 10.166 ( -2.163 -1.249 2.796) 3.749 10.210 ( -1.765 -1.019 -1.187) 2.359 10.764 ( -4.267 -2.464 0.076) 4.928 10.767 ( -4.443 -2.565 -0.180) 5.133 10.813 ( 0.023 0.013 0.049) 0.056 10.814 ( 0.043 0.025 -0.049) 0.070 11.271 ( 1.523 0.879 0.832) 1.945 11.292 ( 1.585 0.915 -0.845) 2.015 11.365 ( 1.328 0.767 0.458) 1.601 11.377 ( 1.914 1.105 -0.606) 2.291 ======================= Grid point 111 (17/28) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 10.304 5.949 13.840) 18.251 0.836 ( 17.286 9.980 2.799) 20.156 0.909 ( 17.192 9.926 -3.086) 20.090 0.985 ( 4.187 2.417 -11.530) 12.503 1.367 ( 16.878 9.744 2.510) 19.650 1.423 ( 18.426 10.638 -2.363) 21.407 1.714 ( 0.704 0.406 7.020) 7.067 1.725 ( -0.377 -0.217 3.350) 3.379 1.806 ( 0.279 0.161 -3.196) 3.212 1.866 ( 2.651 1.530 -6.117) 6.840 1.914 ( -3.423 -1.976 -0.648) 4.006 1.931 ( -3.084 -1.780 -2.172) 4.171 2.205 ( 2.165 1.250 5.570) 6.105 2.287 ( 2.255 1.302 -1.860) 3.200 2.441 ( -2.524 -1.458 1.378) 3.224 2.473 ( -2.638 -1.523 -1.177) 3.265 2.690 ( 7.030 4.059 3.789) 8.958 2.785 ( 5.720 3.302 -3.905) 7.673 3.970 ( 1.224 0.707 0.034) 1.414 3.971 ( 1.230 0.710 -0.035) 1.420 4.257 ( -16.920 -9.769 0.302) 19.540 4.264 ( -16.909 -9.762 -0.276) 19.527 4.606 ( -2.809 -1.622 0.295) 3.257 4.613 ( -2.768 -1.598 -0.296) 3.209 4.915 ( -7.858 -4.537 0.068) 9.074 4.917 ( -7.866 -4.541 -0.067) 9.083 5.021 ( -4.950 -2.858 0.079) 5.716 5.023 ( -4.943 -2.854 -0.084) 5.708 6.159 ( -6.308 -3.642 0.204) 7.286 6.164 ( -6.361 -3.672 -0.210) 7.348 7.532 ( 1.081 0.624 0.056) 1.249 7.533 ( 1.095 0.632 -0.057) 1.266 7.733 ( 8.837 5.102 0.253) 10.208 7.738 ( 8.821 5.093 -0.168) 10.187 9.041 ( 3.600 2.078 0.122) 4.159 9.044 ( 3.628 2.095 -0.120) 4.191 9.104 ( -2.747 -1.586 0.116) 3.174 9.107 ( -2.768 -1.598 -0.129) 3.199 9.137 ( 8.001 4.619 0.094) 9.239 9.140 ( 8.022 4.631 -0.082) 9.263 9.598 ( 1.373 0.793 0.034) 1.586 9.599 ( 1.385 0.800 -0.034) 1.600 9.698 ( 5.234 3.022 0.092) 6.044 9.700 ( 5.298 3.059 -0.076) 6.118 10.140 ( -0.535 -0.309 1.564) 1.682 10.175 ( -1.242 -0.717 -1.256) 1.906 10.624 ( -7.515 -4.339 0.034) 8.677 10.625 ( -7.490 -4.325 -0.031) 8.649 10.814 ( 0.029 0.017 0.072) 0.080 10.815 ( 0.056 0.032 -0.072) 0.097 11.319 ( 2.482 1.433 0.881) 2.999 11.341 ( 2.503 1.445 -0.866) 3.017 11.407 ( 2.125 1.227 0.935) 2.626 11.431 ( 2.461 1.421 -1.017) 3.018 ======================= Grid point 112 (18/28) ======================= q-point: ( 0.30 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 18.177 10.495 6.855) 22.080 1.192 ( 13.630 7.869 -6.796) 17.143 1.218 ( 15.532 8.967 2.494) 18.107 1.289 ( 15.445 8.917 -3.377) 18.152 1.565 ( 1.478 0.853 0.382) 1.749 1.570 ( 2.750 1.588 0.153) 3.179 1.722 ( 0.194 0.112 4.191) 4.197 1.815 ( 0.543 0.313 -3.504) 3.560 1.819 ( -3.177 -1.834 -0.159) 3.672 1.830 ( -2.287 -1.321 -0.838) 2.771 1.925 ( 7.715 4.454 3.131) 9.443 2.010 ( 4.348 2.510 -4.140) 6.507 2.244 ( 1.284 0.741 4.061) 4.323 2.313 ( 0.288 0.166 -1.930) 1.959 2.362 ( -4.454 -2.572 1.218) 5.286 2.389 ( -4.716 -2.723 -1.012) 5.539 3.000 ( 19.610 11.322 1.785) 22.714 3.045 ( 17.302 9.989 -1.868) 20.065 3.811 ( -21.124 -12.196 0.324) 24.394 3.819 ( -21.084 -12.173 -0.300) 24.348 4.013 ( 2.571 1.484 0.043) 2.969 4.014 ( 2.580 1.489 -0.043) 2.979 4.538 ( -2.845 -1.643 0.342) 3.303 4.547 ( -2.788 -1.610 -0.344) 3.238 4.714 ( -9.164 -5.291 0.054) 10.581 4.716 ( -9.186 -5.304 -0.053) 10.608 4.849 ( -10.337 -5.968 0.072) 11.936 4.851 ( -10.368 -5.986 -0.072) 11.972 6.010 ( -6.083 -3.512 0.172) 7.026 6.014 ( -6.096 -3.519 -0.177) 7.041 7.557 ( 1.067 0.616 0.071) 1.234 7.559 ( 1.082 0.625 -0.072) 1.252 7.957 ( 10.145 5.857 0.136) 11.715 7.960 ( 10.018 5.784 -0.114) 11.569 9.018 ( -4.587 -2.648 0.141) 5.298 9.021 ( -4.531 -2.616 -0.146) 5.234 9.125 ( 3.461 1.998 0.136) 3.998 9.129 ( 3.466 2.001 -0.136) 4.005 9.354 ( 10.354 5.978 0.106) 11.957 9.356 ( 10.381 5.993 -0.109) 11.987 9.631 ( 1.349 0.779 0.048) 1.559 9.632 ( 1.366 0.789 -0.048) 1.578 9.825 ( 5.495 3.172 0.135) 6.346 9.828 ( 5.532 3.194 -0.132) 6.389 10.130 ( -0.504 -0.291 0.823) 1.008 10.150 ( -1.015 -0.586 -0.804) 1.421 10.431 ( -9.034 -5.216 0.039) 10.431 10.432 ( -8.982 -5.186 -0.037) 10.372 10.814 ( 0.016 0.009 0.097) 0.098 10.816 ( 0.040 0.023 -0.097) 0.107 11.379 ( 2.496 1.441 0.913) 3.024 11.401 ( 2.543 1.468 -0.886) 3.067 11.454 ( 1.771 1.023 1.145) 2.344 11.482 ( 1.842 1.063 -1.157) 2.421 ======================= Grid point 113 (19/28) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 15.063 8.697 3.749) 17.793 1.532 ( 10.857 6.268 1.633) 12.643 1.538 ( 12.808 7.395 -4.238) 15.385 1.585 ( 8.278 4.779 -3.016) 10.023 1.590 ( 1.951 1.127 1.066) 2.493 1.624 ( 1.909 1.102 -1.537) 2.687 1.758 ( 4.453 2.571 3.942) 6.479 1.762 ( -1.378 -0.796 0.870) 1.813 1.780 ( -0.913 -0.527 -0.164) 1.067 1.836 ( 1.479 0.854 -2.681) 3.179 2.012 ( 0.714 0.412 1.503) 1.714 2.053 ( 0.224 0.130 -1.816) 1.834 2.238 ( -5.933 -3.426 0.745) 6.892 2.255 ( -6.700 -3.868 -0.618) 7.761 2.298 ( 3.953 2.282 1.677) 4.863 2.331 ( 2.002 1.156 -1.042) 2.535 3.320 ( -19.939 -11.512 0.322) 23.026 3.328 ( -20.010 -11.553 -0.324) 23.108 3.521 ( 23.834 13.761 0.493) 27.526 3.533 ( 23.231 13.412 -0.497) 26.829 4.089 ( 3.836 2.215 0.042) 4.430 4.090 ( 3.822 2.207 -0.043) 4.414 4.483 ( -1.784 -1.030 0.389) 2.096 4.493 ( -1.755 -1.013 -0.395) 2.065 4.511 ( -7.877 -4.548 0.029) 9.095 4.512 ( -7.899 -4.560 -0.023) 9.121 4.534 ( -16.843 -9.724 0.058) 19.448 4.536 ( -16.807 -9.703 -0.058) 19.407 5.899 ( -3.294 -1.902 0.170) 3.808 5.903 ( -3.295 -1.903 -0.172) 3.809 7.578 ( 0.653 0.377 0.081) 0.759 7.580 ( 0.659 0.380 -0.082) 0.765 8.176 ( 8.088 4.669 0.021) 9.339 8.177 ( 8.010 4.625 -0.019) 9.250 8.904 ( -4.814 -2.780 0.204) 5.563 8.909 ( -4.742 -2.738 -0.210) 5.480 9.191 ( 2.077 1.199 0.136) 2.403 9.195 ( 2.074 1.198 -0.136) 2.399 9.596 ( 10.091 5.826 0.122) 11.653 9.599 ( 10.083 5.821 -0.127) 11.643 9.657 ( 0.824 0.475 0.062) 0.953 9.658 ( 0.835 0.482 -0.062) 0.966 9.938 ( 4.015 2.318 0.148) 4.639 9.942 ( 4.014 2.317 -0.151) 4.637 10.113 ( -0.955 -0.551 0.445) 1.189 10.125 ( -1.213 -0.700 -0.464) 1.475 10.218 ( -8.989 -5.190 0.100) 10.380 10.220 ( -8.957 -5.171 -0.091) 10.343 10.814 ( 0.003 0.002 0.114) 0.114 10.817 ( 0.016 0.009 -0.114) 0.115 11.428 ( 1.604 0.926 0.980) 2.095 11.452 ( 1.699 0.981 -0.956) 2.182 11.485 ( 0.888 0.512 1.146) 1.538 11.513 ( 0.826 0.477 -1.142) 1.488 ======================= Grid point 114 (20/28) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( -0.000 -0.000 1.513) 1.513 1.605 ( 0.000 0.000 1.601) 1.601 1.655 ( 0.000 0.000 0.440) 0.440 1.656 ( -0.000 -0.000 -1.509) 1.509 1.666 ( 0.000 0.000 -0.443) 0.443 1.675 ( 0.000 0.000 -2.724) 2.724 1.770 ( 0.000 0.000 1.941) 1.941 1.809 ( 0.000 0.000 -1.062) 1.062 1.874 ( 0.000 0.000 0.177) 0.177 1.878 ( 0.000 0.000 -0.167) 0.167 2.014 ( 0.000 0.000 1.451) 1.451 2.052 ( 0.000 0.000 -1.497) 1.497 2.137 ( 0.000 0.000 0.224) 0.224 2.142 ( -0.000 -0.000 -0.225) 0.225 2.384 ( -0.000 -0.000 0.334) 0.334 2.389 ( 0.000 0.000 -0.061) 0.061 3.032 ( 0.000 0.000 0.092) 0.092 3.034 ( 0.000 0.000 -0.064) 0.064 3.990 ( -0.000 -0.000 0.399) 0.399 4.000 ( 0.000 0.000 -0.401) 0.401 4.148 ( 0.000 0.000 0.014) 0.014 4.148 ( 0.000 0.000 -0.016) 0.016 4.153 ( 0.000 0.000 0.022) 0.022 4.153 ( -0.000 -0.000 -0.024) 0.024 4.399 ( -0.007 -0.004 -0.001) 0.008 4.399 ( 0.007 0.004 0.000) 0.008 4.462 ( 0.000 0.000 0.414) 0.414 4.472 ( 0.000 0.000 -0.413) 0.413 5.861 ( 0.000 0.000 0.169) 0.169 5.865 ( -0.000 -0.000 -0.170) 0.170 7.586 ( 0.000 0.000 0.083) 0.083 7.588 ( 0.000 0.000 -0.084) 0.084 8.282 ( 0.000 0.000 0.030) 0.030 8.283 ( 0.000 0.000 -0.031) 0.031 8.836 ( -0.000 -0.000 0.248) 0.248 8.842 ( 0.000 0.000 -0.254) 0.254 9.216 ( 0.000 0.000 0.134) 0.134 9.219 ( 0.000 0.000 -0.134) 0.134 9.667 ( 0.000 0.000 0.068) 0.068 9.668 ( 0.000 0.000 -0.067) 0.067 9.751 ( 0.000 0.000 0.015) 0.015 9.751 ( -0.000 -0.000 -0.020) 0.020 9.991 ( 0.000 0.000 0.137) 0.137 9.995 ( -0.000 -0.000 -0.150) 0.150 10.079 ( -0.000 -0.000 0.002) 0.002 10.079 ( 0.000 0.000 -0.016) 0.016 10.097 ( 0.000 0.000 0.340) 0.340 10.105 ( -0.000 -0.000 -0.328) 0.328 10.814 ( 0.000 0.000 0.120) 0.120 10.817 ( 0.000 0.000 -0.120) 0.120 11.447 ( 0.000 0.000 1.037) 1.037 11.473 ( -0.000 -0.000 -1.014) 1.014 11.495 ( -0.000 -0.000 1.097) 1.097 11.522 ( 0.000 0.000 -1.091) 1.091 ======================= Grid point 121 (21/28) ======================= q-point: ( 0.10 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 4.487 7.772 14.829) 17.333 0.738 ( 9.651 16.716 1.022) 19.329 0.787 ( 9.678 16.764 -0.082) 19.357 0.967 ( 2.013 3.486 -11.891) 12.554 1.268 ( 11.270 19.519 0.856) 22.555 1.276 ( 14.286 24.744 -0.693) 28.580 1.722 ( -1.110 -1.923 6.550) 6.916 1.737 ( -0.721 -1.248 2.060) 2.514 1.786 ( -0.255 -0.441 -2.476) 2.527 1.859 ( 1.333 2.309 -5.414) 6.035 1.939 ( -1.722 -2.982 -0.680) 3.510 1.954 ( -2.293 -3.972 -1.960) 4.987 2.192 ( 0.684 1.184 5.449) 5.618 2.270 ( 1.445 2.503 -1.669) 3.337 2.462 ( -0.872 -1.510 1.324) 2.190 2.492 ( -0.985 -1.705 -1.119) 2.265 2.649 ( 2.343 4.058 3.995) 6.158 2.750 ( 1.882 3.259 -4.222) 5.656 3.964 ( 0.600 1.040 0.018) 1.201 3.964 ( 0.585 1.013 -0.024) 1.170 4.356 ( -8.786 -15.219 0.307) 17.576 4.364 ( -8.764 -15.179 -0.289) 17.530 4.624 ( -1.496 -2.592 0.239) 3.002 4.629 ( -1.523 -2.638 -0.232) 3.055 4.946 ( -4.952 -8.578 0.061) 9.905 4.948 ( -4.958 -8.587 -0.059) 9.916 5.066 ( -1.276 -2.211 0.064) 2.554 5.067 ( -1.275 -2.207 -0.074) 2.550 6.195 ( -3.517 -6.092 0.220) 7.038 6.200 ( -3.553 -6.154 -0.222) 7.109 7.529 ( 0.767 1.329 0.027) 1.535 7.529 ( 0.753 1.304 -0.028) 1.506 7.678 ( 4.512 7.815 0.266) 9.028 7.683 ( 4.542 7.867 -0.158) 9.085 9.024 ( 2.121 3.673 0.019) 4.242 9.024 ( 2.106 3.647 -0.034) 4.212 9.087 ( 3.988 6.908 0.082) 7.977 9.089 ( 4.003 6.934 -0.092) 8.007 9.119 ( -1.376 -2.383 0.132) 2.755 9.122 ( -1.423 -2.464 -0.099) 2.847 9.593 ( 0.873 1.512 0.016) 1.746 9.593 ( 0.860 1.489 -0.012) 1.720 9.665 ( 2.741 4.748 0.056) 5.483 9.666 ( 2.747 4.758 -0.038) 5.494 10.144 ( -0.420 -0.727 1.861) 2.042 10.183 ( -0.807 -1.397 -1.339) 2.097 10.669 ( -3.971 -6.878 0.000) 7.943 10.669 ( -3.914 -6.779 -0.002) 7.828 10.813 ( 0.002 0.004 0.054) 0.054 10.815 ( 0.011 0.019 -0.054) 0.058 11.305 ( 1.345 2.329 0.865) 2.825 11.326 ( 1.351 2.339 -0.859) 2.835 11.394 ( 1.187 2.056 0.826) 2.514 11.416 ( 1.433 2.482 -0.939) 3.016 ======================= Grid point 122 (22/28) ======================= q-point: ( 0.20 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 12.526 13.866 8.192) 20.403 1.052 ( 10.790 9.868 -4.355) 15.257 1.122 ( 9.600 13.493 -1.171) 16.601 1.150 ( 12.486 12.809 -2.011) 18.000 1.536 ( 4.224 5.531 1.141) 7.052 1.557 ( 1.733 1.840 -0.726) 2.630 1.719 ( -0.314 -0.268 2.444) 2.479 1.785 ( 0.842 -1.823 -3.124) 3.714 1.822 ( 4.935 6.019 2.237) 8.098 1.854 ( -1.923 -1.765 -1.257) 2.897 1.893 ( 0.772 2.498 1.700) 3.119 1.976 ( 3.612 5.044 -4.584) 7.714 2.226 ( 1.064 0.415 4.751) 4.887 2.303 ( 0.546 -0.025 -2.034) 2.106 2.416 ( -3.032 -1.100 1.145) 3.423 2.442 ( -3.089 -1.479 -0.971) 3.560 2.833 ( 11.879 11.192 2.581) 16.524 2.898 ( 9.941 8.901 -2.643) 13.603 3.981 ( -14.996 -17.207 0.324) 22.827 3.989 ( -14.731 -16.827 -0.319) 22.366 3.998 ( 1.194 1.784 0.011) 2.146 3.998 ( 1.480 2.094 -0.004) 2.564 4.562 ( -2.335 -2.759 0.235) 3.622 4.567 ( -2.207 -2.893 -0.233) 3.646 4.734 ( -6.988 -12.586 0.054) 14.396 4.735 ( -6.994 -12.602 -0.051) 14.413 4.994 ( -5.788 -0.490 0.067) 5.809 4.996 ( -5.788 -0.509 -0.071) 5.811 6.048 ( -5.072 -7.398 0.163) 8.971 6.052 ( -5.100 -7.476 -0.165) 9.052 7.559 ( 0.683 2.041 0.036) 2.153 7.560 ( 0.745 1.996 -0.037) 2.130 7.867 ( 7.740 8.048 0.193) 11.168 7.871 ( 7.652 7.973 -0.155) 11.052 9.048 ( -3.055 -4.011 0.067) 5.043 9.050 ( -2.989 -4.097 -0.091) 5.072 9.106 ( 2.548 4.135 0.082) 4.858 9.108 ( 2.669 4.037 -0.064) 4.840 9.263 ( 7.549 7.748 0.106) 10.818 9.266 ( 7.555 7.781 -0.108) 10.846 9.627 ( 0.972 1.986 0.017) 2.211 9.628 ( 1.005 1.961 -0.013) 2.204 9.777 ( 4.310 4.688 0.080) 6.369 9.779 ( 4.406 4.644 -0.076) 6.402 10.134 ( -0.315 -0.340 1.033) 1.132 10.159 ( -0.768 -0.859 -0.966) 1.504 10.504 ( -6.526 -7.378 0.018) 9.850 10.505 ( -6.510 -7.412 -0.016) 9.865 10.813 ( 0.020 -0.079 0.073) 0.109 10.815 ( 0.055 -0.086 -0.072) 0.125 11.358 ( 1.971 2.359 0.866) 3.194 11.380 ( 1.991 2.292 -0.844) 3.151 11.439 ( 1.509 1.811 1.098) 2.601 11.466 ( 1.622 1.930 -1.124) 2.760 ======================= Grid point 123 (23/28) ======================= q-point: ( 0.30 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 15.423 14.233 3.863) 21.339 1.371 ( 13.663 9.903 -3.212) 17.178 1.437 ( 10.684 11.727 1.072) 15.900 1.487 ( 11.701 10.752 -2.401) 16.071 1.577 ( 0.851 0.739 1.240) 1.676 1.608 ( 1.625 1.767 -1.244) 2.704 1.711 ( 0.416 -1.269 2.657) 2.974 1.764 ( 0.077 -2.528 -1.305) 2.846 1.809 ( -1.757 0.203 0.424) 1.819 1.837 ( -0.065 1.167 -1.912) 2.241 2.005 ( 1.222 2.220 1.312) 2.854 2.038 ( 0.696 -0.371 -1.354) 1.567 2.253 ( 2.403 0.548 2.532) 3.534 2.304 ( 0.700 -0.827 -1.675) 1.995 2.334 ( -5.428 -0.085 0.847) 5.494 2.353 ( -5.837 -0.657 -0.653) 5.911 3.257 ( 20.469 13.466 0.693) 24.511 3.275 ( 19.537 12.253 -0.745) 23.073 3.513 ( -18.037 -17.053 0.363) 24.825 3.522 ( -18.049 -16.987 -0.337) 24.788 4.068 ( 2.841 4.288 0.031) 5.144 4.069 ( 2.827 4.380 -0.036) 5.213 4.464 ( -7.347 -16.141 0.026) 17.734 4.465 ( -7.377 -16.189 -0.038) 17.791 4.497 ( -1.893 -2.508 0.294) 3.155 4.504 ( -1.719 -2.635 -0.283) 3.158 4.846 ( -12.759 2.949 0.053) 13.095 4.847 ( -12.771 2.928 -0.054) 13.103 5.897 ( -2.844 -7.933 0.133) 8.429 5.900 ( -2.809 -8.020 -0.135) 8.499 7.589 ( 0.059 2.444 0.057) 2.446 7.590 ( 0.101 2.407 -0.058) 2.409 8.088 ( 8.427 7.117 0.070) 11.030 8.090 ( 8.319 7.051 -0.064) 10.905 8.937 ( -4.043 -5.475 0.120) 6.807 8.940 ( -3.914 -5.542 -0.129) 6.787 9.185 ( 1.703 3.777 0.102) 4.145 9.188 ( 1.765 3.703 -0.098) 4.103 9.489 ( 9.369 7.334 0.123) 11.899 9.492 ( 9.378 7.354 -0.126) 11.918 9.661 ( 0.457 2.148 0.028) 2.196 9.662 ( 0.491 2.109 -0.025) 2.165 9.894 ( 4.152 3.573 0.118) 5.479 9.897 ( 4.219 3.525 -0.121) 5.499 10.122 ( -0.651 -0.501 0.566) 0.997 10.136 ( -0.951 -0.778 -0.577) 1.357 10.304 ( -7.848 -7.253 0.076) 10.686 10.306 ( -7.784 -7.199 -0.072) 10.603 10.812 ( 0.063 -0.178 0.093) 0.210 10.815 ( 0.098 -0.200 -0.091) 0.241 11.413 ( 1.671 1.881 0.866) 2.661 11.434 ( 1.792 1.733 -0.848) 2.633 11.477 ( 1.017 1.209 1.158) 1.959 11.505 ( 1.005 1.177 -1.153) 1.930 ======================= Grid point 124 (24/28) ======================= q-point: ( 0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 4.620 3.500 1.748) 6.054 1.597 ( 2.507 1.685 0.531) 3.067 1.630 ( 4.340 2.705 0.237) 5.120 1.639 ( 2.501 1.718 0.214) 3.042 1.649 ( 1.693 1.478 -1.534) 2.721 1.673 ( 0.270 0.997 -2.244) 2.471 1.771 ( 3.309 3.781 1.606) 5.275 1.797 ( 4.305 4.193 -0.255) 6.015 1.843 ( 3.932 3.831 0.759) 5.542 1.866 ( 1.639 2.061 -1.149) 2.873 1.993 ( -0.735 -2.634 0.974) 2.903 2.021 ( -0.394 -2.830 -1.197) 3.098 2.233 ( -6.228 2.750 0.234) 6.812 2.239 ( -6.370 2.868 -0.288) 6.992 2.344 ( 5.120 2.290 0.599) 5.641 2.354 ( 4.082 1.429 -0.226) 4.331 3.080 ( -11.437 -11.861 0.282) 16.480 3.086 ( -11.755 -11.923 -0.259) 16.745 3.742 ( 22.219 7.100 0.173) 23.326 3.746 ( 22.212 6.705 -0.173) 23.203 4.138 ( -7.229 -13.560 0.026) 15.367 4.139 ( -7.067 -13.266 -0.028) 15.031 4.181 ( -0.506 0.866 0.094) 1.007 4.184 ( -0.519 0.907 -0.101) 1.050 4.456 ( -0.323 -1.657 0.337) 1.721 4.464 ( -0.198 -1.805 -0.336) 1.846 4.648 ( -14.481 9.325 0.037) 17.224 4.649 ( -14.516 9.312 -0.037) 17.246 5.808 ( 1.575 -7.236 0.128) 7.406 5.811 ( 1.625 -7.330 -0.130) 7.509 7.607 ( -0.823 2.382 0.065) 2.521 7.609 ( -0.796 2.342 -0.065) 2.475 8.267 ( 4.068 4.384 0.012) 5.981 8.268 ( 4.120 4.397 -0.014) 6.025 8.823 ( -1.695 -5.176 0.182) 5.449 8.827 ( -1.578 -5.257 -0.189) 5.492 9.233 ( -0.154 2.791 0.108) 2.798 9.235 ( -0.116 2.728 -0.105) 2.732 9.682 ( -0.461 1.919 0.032) 1.974 9.683 ( -0.419 1.853 -0.030) 1.901 9.706 ( 6.990 4.774 0.101) 8.465 9.709 ( 6.879 4.725 -0.106) 8.346 9.979 ( 2.132 1.654 0.127) 2.701 9.983 ( 2.155 1.614 -0.135) 2.696 10.102 ( -1.150 -0.778 0.308) 1.422 10.108 ( -4.343 -3.861 -0.099) 5.812 10.111 ( -4.639 -4.138 -0.051) 6.216 10.113 ( -3.347 -2.936 -0.165) 4.456 10.812 ( 0.114 -0.232 0.104) 0.279 10.814 ( 0.141 -0.265 -0.102) 0.317 11.448 ( 0.516 1.017 0.903) 1.454 11.470 ( 0.715 0.772 -0.892) 1.379 11.496 ( 0.193 0.615 1.113) 1.286 11.524 ( 0.150 0.568 -1.099) 1.246 ======================= Grid point 132 (25/28) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 10.689 18.514 3.480) 21.659 1.297 ( 8.169 14.149 -3.352) 16.678 1.414 ( 8.434 14.608 0.951) 16.894 1.423 ( 8.229 14.253 -0.021) 16.458 1.573 ( 0.439 0.761 1.236) 1.517 1.603 ( 1.179 2.042 -1.082) 2.594 1.711 ( -0.412 -0.713 0.400) 0.915 1.739 ( -1.282 -2.221 -2.063) 3.291 1.827 ( -0.344 -0.595 0.399) 0.795 1.845 ( 0.355 0.616 -1.162) 1.362 2.010 ( 1.929 3.342 0.884) 3.958 2.029 ( -0.204 -0.354 -0.517) 0.659 2.233 ( 0.526 0.911 2.845) 3.034 2.290 ( -0.440 -0.762 -1.866) 2.063 2.391 ( -0.930 -1.611 0.819) 2.033 2.409 ( -1.156 -2.003 -0.701) 2.416 3.137 ( 10.380 17.979 0.779) 20.775 3.156 ( 9.407 16.294 -0.830) 18.833 3.587 ( -12.429 -21.527 0.388) 24.860 3.596 ( -12.390 -21.460 -0.373) 24.783 4.066 ( 2.774 4.805 0.071) 5.548 4.068 ( 2.822 4.888 -0.080) 5.645 4.447 ( -8.906 -15.426 0.031) 17.812 4.448 ( -8.923 -15.456 -0.042) 17.847 4.501 ( -1.822 -3.155 0.151) 3.646 4.505 ( -1.851 -3.207 -0.139) 3.705 4.980 ( -0.703 -1.218 0.048) 1.408 4.982 ( -0.721 -1.249 -0.051) 1.443 5.873 ( -5.536 -9.589 0.096) 11.073 5.876 ( -5.579 -9.663 -0.096) 11.158 7.605 ( 1.344 2.327 0.005) 2.687 7.606 ( 1.349 2.337 -0.005) 2.698 8.047 ( 5.596 9.693 0.102) 11.193 8.049 ( 5.537 9.590 -0.093) 11.074 8.943 ( -3.689 -6.390 0.003) 7.379 8.944 ( -3.713 -6.432 -0.015) 7.427 9.194 ( 2.457 4.255 0.004) 4.914 9.194 ( 2.459 4.258 0.003) 4.917 9.440 ( 5.616 9.727 0.129) 11.232 9.443 ( 5.627 9.746 -0.130) 11.254 9.670 ( 1.253 2.170 0.034) 2.506 9.671 ( 1.265 2.191 -0.026) 2.530 9.875 ( 2.803 4.855 0.042) 5.607 9.876 ( 2.799 4.849 -0.047) 5.599 10.125 ( -0.330 -0.572 0.621) 0.907 10.141 ( -0.552 -0.956 -0.628) 1.270 10.337 ( -5.279 -9.143 0.061) 10.557 10.338 ( -5.230 -9.058 -0.059) 10.459 10.811 ( -0.084 -0.146 0.069) 0.182 10.812 ( -0.087 -0.151 -0.066) 0.186 11.408 ( 1.401 2.426 0.773) 2.906 11.427 ( 1.317 2.281 -0.760) 2.742 11.474 ( 0.917 1.589 1.153) 2.167 11.503 ( 0.909 1.575 -1.147) 2.150 ======================= Grid point 133 (26/28) ======================= q-point: ( 0.30 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 6.653 8.310 0.621) 10.663 1.548 ( 6.348 6.614 -0.945) 9.216 1.601 ( 2.077 2.467 1.093) 3.405 1.634 ( 1.361 3.374 1.209) 3.834 1.639 ( 1.415 2.922 -0.535) 3.290 1.681 ( 0.459 -1.108 1.298) 1.768 1.718 ( 7.585 10.797 -1.248) 13.254 1.764 ( 5.547 5.967 -2.072) 8.406 1.843 ( 1.082 3.003 1.290) 3.442 1.868 ( 0.774 1.859 -1.219) 2.354 1.988 ( -1.539 -2.617 1.171) 3.254 2.015 ( -1.145 -1.852 -1.081) 2.431 2.285 ( 3.951 3.289 0.950) 5.228 2.303 ( 2.636 1.539 -0.564) 3.104 2.351 ( -3.367 1.625 0.403) 3.761 2.360 ( -3.709 1.180 -0.341) 3.907 3.150 ( -13.387 -18.805 0.425) 23.087 3.160 ( -13.456 -18.720 -0.405) 23.058 3.497 ( 13.983 9.865 0.046) 17.113 3.498 ( 13.901 9.490 -0.048) 16.831 4.130 ( -8.016 -14.338 0.014) 16.427 4.131 ( -8.036 -14.418 -0.017) 16.507 4.193 ( 2.951 5.693 0.104) 6.413 4.195 ( 2.995 5.777 -0.111) 6.508 4.446 ( -1.055 -2.428 0.158) 2.652 4.450 ( -0.900 -2.591 -0.156) 2.748 4.938 ( -7.099 6.545 0.028) 9.656 4.939 ( -7.084 6.503 -0.029) 9.617 5.695 ( -1.508 -12.012 0.057) 12.107 5.696 ( -1.492 -12.096 -0.058) 12.187 7.645 ( 0.078 2.762 0.023) 2.763 7.645 ( 0.116 2.722 -0.023) 2.725 8.240 ( 5.762 7.982 0.023) 9.845 8.240 ( 5.700 7.937 -0.024) 9.772 8.803 ( -3.750 -7.709 0.056) 8.573 8.804 ( -3.624 -7.787 -0.065) 8.589 9.265 ( 0.816 3.819 0.041) 3.906 9.266 ( 0.886 3.752 -0.037) 3.855 9.639 ( 6.905 7.567 0.136) 10.245 9.643 ( 6.891 7.584 -0.139) 10.248 9.707 ( 0.323 2.214 0.034) 2.238 9.708 ( 0.293 2.231 -0.025) 2.250 9.961 ( 2.354 2.909 0.062) 3.743 9.963 ( 2.439 2.831 -0.070) 3.737 10.110 ( -0.675 -0.700 0.385) 1.046 10.120 ( -0.799 -0.854 -0.404) 1.238 10.149 ( -6.014 -8.013 0.112) 10.020 10.152 ( -6.013 -7.999 -0.104) 10.008 10.808 ( 0.008 -0.246 0.068) 0.255 10.809 ( 0.031 -0.288 -0.062) 0.297 11.449 ( 0.865 1.640 0.645) 1.963 11.465 ( 0.926 1.265 -0.645) 1.696 11.499 ( 0.447 0.950 1.119) 1.535 11.527 ( 0.411 0.886 -1.103) 1.473 ======================= Grid point 134 (27/28) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 0.008 -0.014 1.299) 1.300 1.616 ( 0.217 -0.376 -0.208) 0.481 1.653 ( 0.003 -0.005 -0.165) 0.165 1.656 ( -0.192 0.333 -0.604) 0.716 1.667 ( -0.519 0.899 0.208) 1.059 1.679 ( 0.016 -0.027 -0.649) 0.650 1.854 ( -1.940 3.361 1.643) 4.214 1.880 ( -1.446 2.505 -0.078) 2.894 1.894 ( -0.592 1.025 0.248) 1.209 1.908 ( -0.786 1.362 -1.083) 1.909 1.950 ( 0.348 -0.603 0.374) 0.790 1.973 ( 0.618 -1.070 -1.266) 1.768 2.323 ( -2.933 5.080 0.192) 5.869 2.328 ( -2.802 4.853 -0.212) 5.608 2.385 ( -1.139 1.973 0.658) 2.371 2.398 ( -1.362 2.360 -0.364) 2.749 2.874 ( 4.625 -8.010 0.337) 9.255 2.882 ( 4.527 -7.841 -0.295) 9.059 3.771 ( 3.998 -6.924 0.129) 7.996 3.774 ( 3.967 -6.871 -0.129) 7.934 3.870 ( 2.391 -4.141 0.142) 4.784 3.873 ( 2.454 -4.250 -0.145) 4.909 4.275 ( -2.061 3.570 0.093) 4.123 4.278 ( -2.030 3.516 -0.096) 4.061 4.423 ( 0.783 -1.357 0.184) 1.577 4.428 ( 0.903 -1.565 -0.184) 1.816 4.897 ( -8.384 14.521 0.032) 16.768 4.898 ( -8.384 14.521 -0.033) 16.768 5.616 ( 6.582 -11.400 0.042) 13.164 5.617 ( 6.640 -11.501 -0.044) 13.280 7.660 ( -1.389 2.406 0.027) 2.779 7.660 ( -1.363 2.361 -0.027) 2.727 8.351 ( -2.210 3.828 0.016) 4.420 8.351 ( -2.209 3.825 -0.019) 4.417 8.711 ( 3.132 -5.425 0.097) 6.265 8.713 ( 3.199 -5.542 -0.104) 6.400 9.292 ( -1.563 2.707 0.050) 3.126 9.293 ( -1.523 2.637 -0.048) 3.045 9.722 ( -0.992 1.719 0.020) 1.985 9.722 ( -1.009 1.748 -0.011) 2.019 9.773 ( -0.962 1.666 0.096) 1.927 9.775 ( -1.018 1.763 -0.099) 2.038 10.000 ( -0.271 0.469 0.073) 0.547 10.002 ( -0.222 0.384 -0.095) 0.454 10.023 ( 1.665 -2.884 0.019) 3.330 10.024 ( 1.662 -2.879 -0.006) 3.324 10.097 ( 0.036 -0.062 0.330) 0.338 10.105 ( 0.034 -0.059 -0.338) 0.345 10.807 ( 0.138 -0.240 0.068) 0.285 10.808 ( 0.172 -0.298 -0.061) 0.350 11.466 ( -0.425 0.736 0.581) 1.029 11.480 ( -0.139 0.241 -0.586) 0.649 11.508 ( -0.264 0.458 1.089) 1.211 11.534 ( -0.253 0.438 -1.071) 1.185 ======================= Grid point 144 (28/28) ======================= q-point: ( 0.30 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 0.593 1.028 1.064) 1.594 1.609 ( -0.033 -0.057 -0.216) 0.226 1.654 ( 0.204 0.354 0.275) 0.492 1.659 ( 0.075 0.131 -0.258) 0.299 1.672 ( 0.776 1.344 -0.182) 1.562 1.677 ( 0.949 1.644 -0.363) 1.933 1.886 ( 2.427 4.204 0.471) 4.877 1.897 ( 1.051 1.820 0.952) 2.307 1.909 ( 1.808 3.131 -1.402) 3.878 1.910 ( 1.630 2.823 0.029) 3.260 1.954 ( -0.247 -0.428 0.489) 0.695 1.972 ( -1.125 -1.949 -1.085) 2.498 2.385 ( 0.679 1.177 0.032) 1.359 2.385 ( 0.560 0.970 -0.044) 1.121 2.411 ( 5.362 9.288 0.699) 10.747 2.425 ( 6.109 10.581 -0.461) 12.226 2.788 ( -9.145 -15.839 0.430) 18.294 2.798 ( -9.308 -16.122 -0.379) 18.620 3.660 ( 4.296 7.441 0.121) 8.593 3.663 ( 4.311 7.467 -0.119) 8.623 3.859 ( -6.391 -11.070 0.051) 12.782 3.860 ( -6.348 -10.995 -0.058) 12.696 4.310 ( 2.130 3.690 0.059) 4.261 4.312 ( 2.069 3.583 -0.060) 4.138 4.409 ( -0.595 -1.031 0.053) 1.191 4.410 ( -0.641 -1.110 -0.054) 1.283 5.110 ( 5.619 9.733 0.020) 11.239 5.111 ( 5.643 9.774 -0.021) 11.286 5.440 ( -6.966 -12.066 0.023) 13.933 5.440 ( -6.977 -12.084 -0.024) 13.954 7.686 ( 0.671 1.162 -0.001) 1.342 7.686 ( 0.675 1.169 0.001) 1.349 8.399 ( 4.067 7.045 0.011) 8.135 8.399 ( 4.097 7.097 -0.015) 8.195 8.645 ( -4.117 -7.131 0.005) 8.234 8.645 ( -4.130 -7.153 -0.011) 8.260 9.323 ( 0.942 1.631 -0.003) 1.884 9.323 ( 0.941 1.629 0.003) 1.882 9.741 ( 0.547 0.947 0.027) 1.094 9.741 ( 0.527 0.913 -0.015) 1.055 9.784 ( 3.606 6.246 0.168) 7.214 9.788 ( 3.649 6.321 -0.169) 7.301 9.996 ( -3.646 -6.314 0.068) 7.291 9.998 ( -3.610 -6.253 -0.097) 7.221 10.005 ( 0.491 0.850 0.009) 0.981 10.005 ( 0.570 0.986 0.012) 1.139 10.097 ( -0.278 -0.482 0.334) 0.649 10.105 ( -0.280 -0.486 -0.343) 0.658 10.804 ( -0.059 -0.103 0.032) 0.123 10.805 ( -0.086 -0.148 -0.023) 0.173 11.474 ( 0.452 0.784 0.273) 0.945 11.481 ( 0.177 0.307 -0.283) 0.454 11.513 ( 0.209 0.362 1.082) 1.160 11.539 ( 0.195 0.337 -1.064) 1.133 =================== 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 3/16200 10.0 37.128 37.128 11.456 0.000 -0.000 0.000 3/16200 20.0 26.513 26.513 5.145 0.000 -0.000 0.000 3/16200 30.0 18.259 18.259 3.077 0.000 -0.000 0.000 3/16200 40.0 14.047 14.047 2.188 0.000 -0.000 0.000 3/16200 50.0 11.696 11.696 1.696 0.000 -0.000 0.000 3/16200 60.0 10.181 10.181 1.384 0.000 -0.000 0.000 3/16200 70.0 9.083 9.083 1.169 0.000 -0.000 0.000 3/16200 80.0 8.224 8.224 1.010 0.000 -0.000 0.000 3/16200 90.0 7.519 7.519 0.890 0.000 -0.000 0.000 3/16200 100.0 6.927 6.927 0.794 0.000 -0.000 0.000 3/16200 110.0 6.420 6.420 0.717 0.000 -0.000 0.000 3/16200 120.0 5.981 5.981 0.654 0.000 -0.000 0.000 3/16200 130.0 5.597 5.597 0.600 0.000 -0.000 0.000 3/16200 140.0 5.258 5.258 0.555 0.000 -0.000 0.000 3/16200 150.0 4.957 4.957 0.516 0.000 -0.000 0.000 3/16200 160.0 4.688 4.688 0.483 0.000 -0.000 0.000 3/16200 170.0 4.446 4.446 0.453 0.000 -0.000 0.000 3/16200 180.0 4.227 4.227 0.427 0.000 -0.000 0.000 3/16200 190.0 4.029 4.029 0.404 0.000 -0.000 0.000 3/16200 200.0 3.848 3.848 0.383 0.000 -0.000 0.000 3/16200 210.0 3.682 3.682 0.364 0.000 -0.000 0.000 3/16200 220.0 3.530 3.530 0.347 0.000 -0.000 0.000 3/16200 230.0 3.390 3.390 0.331 0.000 -0.000 0.000 3/16200 240.0 3.260 3.260 0.317 0.000 -0.000 0.000 3/16200 250.0 3.140 3.140 0.304 0.000 -0.000 0.000 3/16200 260.0 3.029 3.029 0.292 0.000 -0.000 0.000 3/16200 270.0 2.925 2.925 0.281 0.000 -0.000 0.000 3/16200 280.0 2.827 2.827 0.271 0.000 -0.000 0.000 3/16200 290.0 2.736 2.736 0.262 0.000 -0.000 0.000 3/16200 300.0 2.651 2.651 0.253 0.000 -0.000 0.000 3/16200 310.0 2.571 2.571 0.244 0.000 -0.000 0.000 3/16200 320.0 2.495 2.495 0.237 0.000 -0.000 0.000 3/16200 330.0 2.424 2.424 0.229 0.000 -0.000 0.000 3/16200 340.0 2.356 2.356 0.223 0.000 -0.000 0.000 3/16200 350.0 2.293 2.293 0.216 0.000 -0.000 0.000 3/16200 360.0 2.232 2.232 0.210 0.000 -0.000 0.000 3/16200 370.0 2.175 2.175 0.204 0.000 -0.000 0.000 3/16200 380.0 2.120 2.120 0.199 0.000 -0.000 0.000 3/16200 390.0 2.069 2.069 0.194 0.000 -0.000 0.000 3/16200 400.0 2.019 2.019 0.189 0.000 -0.000 0.000 3/16200 410.0 1.972 1.972 0.184 0.000 -0.000 0.000 3/16200 420.0 1.927 1.927 0.180 0.000 -0.000 0.000 3/16200 430.0 1.884 1.884 0.176 0.000 -0.000 0.000 3/16200 440.0 1.843 1.843 0.172 0.000 -0.000 0.000 3/16200 450.0 1.804 1.804 0.168 0.000 -0.000 0.000 3/16200 460.0 1.766 1.766 0.164 0.000 -0.000 0.000 3/16200 470.0 1.730 1.730 0.161 0.000 -0.000 0.000 3/16200 480.0 1.695 1.695 0.157 0.000 -0.000 0.000 3/16200 490.0 1.662 1.662 0.154 0.000 -0.000 0.000 3/16200 500.0 1.630 1.630 0.151 0.000 -0.000 0.000 3/16200 510.0 1.599 1.599 0.148 0.000 -0.000 0.000 3/16200 520.0 1.570 1.570 0.145 0.000 -0.000 0.000 3/16200 530.0 1.541 1.541 0.142 0.000 -0.000 0.000 3/16200 540.0 1.513 1.513 0.140 0.000 -0.000 0.000 3/16200 550.0 1.487 1.487 0.137 0.000 -0.000 0.000 3/16200 560.0 1.461 1.461 0.135 0.000 -0.000 0.000 3/16200 570.0 1.436 1.436 0.132 0.000 -0.000 0.000 3/16200 580.0 1.412 1.412 0.130 0.000 -0.000 0.000 3/16200 590.0 1.389 1.389 0.128 0.000 -0.000 0.000 3/16200 600.0 1.366 1.366 0.126 0.000 -0.000 0.000 3/16200 610.0 1.345 1.345 0.124 0.000 -0.000 0.000 3/16200 620.0 1.324 1.324 0.122 0.000 -0.000 0.000 3/16200 630.0 1.303 1.303 0.120 0.000 -0.000 0.000 3/16200 640.0 1.283 1.283 0.118 0.000 -0.000 0.000 3/16200 650.0 1.264 1.264 0.116 0.000 -0.000 0.000 3/16200 660.0 1.245 1.245 0.114 0.000 -0.000 0.000 3/16200 670.0 1.227 1.227 0.112 0.000 -0.000 0.000 3/16200 680.0 1.210 1.210 0.111 0.000 -0.000 0.000 3/16200 690.0 1.193 1.193 0.109 0.000 -0.000 0.000 3/16200 700.0 1.176 1.176 0.108 0.000 -0.000 0.000 3/16200 710.0 1.160 1.160 0.106 0.000 -0.000 0.000 3/16200 720.0 1.144 1.144 0.105 0.000 -0.000 0.000 3/16200 730.0 1.129 1.129 0.103 0.000 -0.000 0.000 3/16200 740.0 1.114 1.114 0.102 0.000 -0.000 0.000 3/16200 750.0 1.099 1.099 0.100 0.000 -0.000 0.000 3/16200 760.0 1.085 1.085 0.099 0.000 -0.000 0.000 3/16200 770.0 1.071 1.071 0.098 0.000 -0.000 0.000 3/16200 780.0 1.058 1.058 0.097 0.000 -0.000 0.000 3/16200 790.0 1.045 1.045 0.095 0.000 -0.000 0.000 3/16200 800.0 1.032 1.032 0.094 0.000 -0.000 0.000 3/16200 810.0 1.020 1.020 0.093 0.000 -0.000 0.000 3/16200 820.0 1.007 1.007 0.092 0.000 -0.000 0.000 3/16200 830.0 0.996 0.996 0.091 0.000 -0.000 0.000 3/16200 840.0 0.984 0.984 0.090 0.000 -0.000 0.000 3/16200 850.0 0.973 0.973 0.089 0.000 -0.000 0.000 3/16200 860.0 0.962 0.962 0.088 0.000 -0.000 0.000 3/16200 870.0 0.951 0.951 0.087 0.000 -0.000 0.000 3/16200 880.0 0.940 0.940 0.086 0.000 -0.000 0.000 3/16200 890.0 0.930 0.930 0.085 0.000 -0.000 0.000 3/16200 900.0 0.920 0.920 0.084 0.000 -0.000 0.000 3/16200 910.0 0.910 0.910 0.083 0.000 -0.000 0.000 3/16200 920.0 0.900 0.900 0.082 0.000 -0.000 0.000 3/16200 930.0 0.890 0.890 0.081 0.000 -0.000 0.000 3/16200 940.0 0.881 0.881 0.080 0.000 -0.000 0.000 3/16200 950.0 0.872 0.872 0.079 0.000 -0.000 0.000 3/16200 960.0 0.863 0.863 0.078 0.000 -0.000 0.000 3/16200 970.0 0.854 0.854 0.078 0.000 -0.000 0.000 3/16200 980.0 0.846 0.846 0.077 0.000 -0.000 0.000 3/16200 990.0 0.837 0.837 0.076 0.000 -0.000 0.000 3/16200 1000.0 0.829 0.829 0.075 0.000 -0.000 0.000 3/16200 Thermal conductivity related properties were written into "kappa-m10103.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:16:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|