----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:30:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.523348505000000 4.523348505000000 4.475536370000000 b 4.523348505000000 -4.523348505000000 4.475536370000000 c 4.523348505000000 4.523348505000000 -4.475536370000000 Atomic positions (fractional): *1 La 0.13181313254994 0.24885469222182 0.61946224461642 138.905 *2 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 3 La 0.62939244760540 0.51235088793352 0.38053775538358 138.905 4 La 0.75114530777818 0.37060755239460 0.88295844032812 138.905 5 La 0.48764911206648 0.86818686745006 0.11704155967188 138.905 *6 Se 0.38073185588239 0.13680683870103 0.39896434002718 78.960 *7 Se 0.37665103338315 0.13473670489315 0.91616948589750 78.960 8 Se 0.86526329510685 0.78143278100435 0.24191432849000 78.960 9 Se 0.21856721899565 0.46048154748564 0.08383051410250 78.960 10 Se 0.01823248414479 0.61926814411761 0.75607498281865 78.960 11 Se 0.73784249867385 0.98176751585521 0.60103565997282 78.960 12 Se 0.86319316129897 0.26215750132615 0.24392501718135 78.960 13 Se 0.53951845251436 0.62334896661685 0.75808567151000 78.960 *14 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.046697009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.046697009999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.951072740000001 Atomic positions (fractional): *1 La 0.36825190214415 0.25121034247227 0.88060279007767 138.905 > 1 *2 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 > 2 3 La 0.13174809785585 0.24878965752773 0.38060279007767 138.905 > 3 4 La 0.25121034247227 0.63174809785585 0.11939720992233 138.905 > 4 5 La 0.24878965752773 0.86825190214415 0.61939720992233 138.905 > 5 6 La 0.86825190214415 0.75121034247227 0.38060279007767 138.905 > 1 7 La 0.50000000000000 0.50000000000000 0.50000000000000 138.905 > 2 8 La 0.63174809785585 0.74878965752773 0.88060279007767 138.905 > 3 9 La 0.75121034247227 0.13174809785585 0.61939720992233 138.905 > 4 10 La 0.74878965752773 0.36825190214415 0.11939720992233 138.905 > 5 *11 Se 0.07751966142291 0.32144467860427 0.05928717727812 78.960 > 6 *12 Se 0.33712757870375 0.57904190719375 0.79760912618940 78.960 > 7 13 Se 0.07904190719375 0.16287242129625 0.70239087381060 78.960 > 8 14 Se 0.16287242129625 0.92095809280625 0.29760912618940 78.960 > 9 15 Se 0.67855532139573 0.07751966142291 0.94071282272188 78.960 > 10 16 Se 0.42248033857709 0.17855532139573 0.55928717727812 78.960 > 11 17 Se 0.82144467860427 0.42248033857709 0.44071282272188 78.960 > 12 18 Se 0.42095809280625 0.33712757870375 0.20239087381060 78.960 > 13 19 Se 0.57751966142291 0.82144467860427 0.55928717727812 78.960 > 6 20 Se 0.83712757870375 0.07904190719375 0.29760912618940 78.960 > 7 21 Se 0.57904190719375 0.66287242129625 0.20239087381060 78.960 > 8 22 Se 0.66287242129625 0.42095809280625 0.79760912618940 78.960 > 9 23 Se 0.17855532139573 0.57751966142291 0.44071282272188 78.960 > 10 24 Se 0.92248033857709 0.67855532139573 0.05928717727812 78.960 > 11 25 Se 0.32144467860427 0.92248033857709 0.94071282272188 78.960 > 12 26 Se 0.92095809280625 0.83712757870375 0.70239087381060 78.960 > 13 *27 Tl 0.00000000000000 0.50000000000000 0.75000000000000 204.383 > 14 28 Tl 0.50000000000000 0.00000000000000 0.25000000000000 204.383 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.046697009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.046697009999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.902145480000001 Atomic positions (fractional): *1 La 0.36825190214415 0.25121034247227 0.44030139503884 138.905 > 1 2 La 0.36825190214415 0.25121034247227 0.94030139503884 138.905 > 1 *3 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 > 2 4 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 2 5 La 0.13174809785585 0.24878965752773 0.19030139503884 138.905 > 3 6 La 0.13174809785585 0.24878965752773 0.69030139503884 138.905 > 3 7 La 0.25121034247227 0.63174809785585 0.05969860496116 138.905 > 4 8 La 0.25121034247227 0.63174809785585 0.55969860496116 138.905 > 4 9 La 0.24878965752773 0.86825190214415 0.30969860496116 138.905 > 5 10 La 0.24878965752773 0.86825190214415 0.80969860496116 138.905 > 5 11 La 0.86825190214415 0.75121034247227 0.19030139503884 138.905 > 1 12 La 0.86825190214415 0.75121034247227 0.69030139503884 138.905 > 1 13 La 0.50000000000000 0.50000000000000 0.25000000000000 138.905 > 2 14 La 0.50000000000000 0.50000000000000 0.75000000000000 138.905 > 2 15 La 0.63174809785585 0.74878965752773 0.44030139503884 138.905 > 3 16 La 0.63174809785585 0.74878965752773 0.94030139503884 138.905 > 3 17 La 0.75121034247227 0.13174809785585 0.30969860496116 138.905 > 4 18 La 0.75121034247227 0.13174809785585 0.80969860496116 138.905 > 4 19 La 0.74878965752773 0.36825190214415 0.05969860496116 138.905 > 5 20 La 0.74878965752773 0.36825190214415 0.55969860496116 138.905 > 5 *21 Se 0.07751966142291 0.32144467860427 0.02964358863906 78.960 > 6 22 Se 0.07751966142291 0.32144467860427 0.52964358863906 78.960 > 6 *23 Se 0.33712757870375 0.57904190719375 0.39880456309470 78.960 > 7 24 Se 0.33712757870375 0.57904190719375 0.89880456309470 78.960 > 7 25 Se 0.07904190719375 0.16287242129625 0.35119543690530 78.960 > 8 26 Se 0.07904190719375 0.16287242129625 0.85119543690530 78.960 > 8 27 Se 0.16287242129625 0.92095809280625 0.14880456309470 78.960 > 9 28 Se 0.16287242129625 0.92095809280625 0.64880456309470 78.960 > 9 29 Se 0.67855532139573 0.07751966142291 0.47035641136094 78.960 > 10 30 Se 0.67855532139573 0.07751966142291 0.97035641136094 78.960 > 10 31 Se 0.42248033857709 0.17855532139573 0.27964358863906 78.960 > 11 32 Se 0.42248033857709 0.17855532139573 0.77964358863906 78.960 > 11 33 Se 0.82144467860427 0.42248033857709 0.22035641136094 78.960 > 12 34 Se 0.82144467860427 0.42248033857709 0.72035641136094 78.960 > 12 35 Se 0.42095809280625 0.33712757870375 0.10119543690530 78.960 > 13 36 Se 0.42095809280625 0.33712757870375 0.60119543690530 78.960 > 13 37 Se 0.57751966142291 0.82144467860427 0.27964358863906 78.960 > 6 38 Se 0.57751966142291 0.82144467860427 0.77964358863906 78.960 > 6 39 Se 0.83712757870375 0.07904190719375 0.14880456309470 78.960 > 7 40 Se 0.83712757870375 0.07904190719375 0.64880456309470 78.960 > 7 41 Se 0.57904190719375 0.66287242129625 0.10119543690530 78.960 > 8 42 Se 0.57904190719375 0.66287242129625 0.60119543690530 78.960 > 8 43 Se 0.66287242129625 0.42095809280625 0.39880456309470 78.960 > 9 44 Se 0.66287242129625 0.42095809280625 0.89880456309470 78.960 > 9 45 Se 0.17855532139573 0.57751966142291 0.22035641136094 78.960 > 10 46 Se 0.17855532139573 0.57751966142291 0.72035641136094 78.960 > 10 47 Se 0.92248033857709 0.67855532139573 0.02964358863906 78.960 > 11 48 Se 0.92248033857709 0.67855532139573 0.52964358863906 78.960 > 11 49 Se 0.32144467860427 0.92248033857709 0.47035641136094 78.960 > 12 50 Se 0.32144467860427 0.92248033857709 0.97035641136094 78.960 > 12 51 Se 0.92095809280625 0.83712757870375 0.35119543690530 78.960 > 13 52 Se 0.92095809280625 0.83712757870375 0.85119543690530 78.960 > 13 *53 Tl 0.00000000000000 0.50000000000000 0.37500000000000 204.383 > 14 54 Tl 0.00000000000000 0.50000000000000 0.87500000000000 204.383 > 14 55 Tl 0.50000000000000 0.00000000000000 0.12500000000000 204.383 > 14 56 Tl 0.50000000000000 0.00000000000000 0.62500000000000 204.383 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.6460554 -0.0000011 0.0000000 0.0000011 10.6460554 0.0000000 0.0000000 0.0000000 10.3532943 -------------------------- Born effective charges -------------------------- 1 La 4.0786118 0.2571361 -0.0817102 0.1858766 4.1014121 0.2601219 -0.0297583 0.1460537 4.1615520 2 La 4.1189266 0.0431416 -0.0000000 -0.0431416 4.1189266 0.0000000 0.0000000 -0.0000000 4.4905140 3 La 4.0786118 0.2571361 0.0817102 0.1858766 4.1014121 -0.2601219 0.0297583 -0.1460537 4.1615520 4 La 4.1014121 -0.1858766 -0.2601219 -0.2571361 4.0786118 -0.0817102 -0.1460537 -0.0297583 4.1615520 5 La 4.1014121 -0.1858766 0.2601219 -0.2571361 4.0786118 0.0817102 0.1460537 0.0297583 4.1615520 6 Se -2.9773462 -0.2199490 0.2114754 -0.1942273 -2.9223726 0.0639711 0.3255688 0.0588998 -2.7274947 7 Se -2.5503728 -0.2501110 0.3363920 -0.1447408 -2.9287302 0.1927958 0.2114485 0.2189721 -3.0878225 8 Se -2.9287302 0.1447408 -0.1927958 0.2501110 -2.5503728 0.3363920 -0.2189721 0.2114485 -3.0878225 9 Se -2.5503728 -0.2501110 -0.3363920 -0.1447408 -2.9287302 -0.1927958 -0.2114485 -0.2189721 -3.0878225 10 Se -2.9223726 0.1942273 0.0639711 0.2199490 -2.9773462 -0.2114754 0.0588998 -0.3255688 -2.7274947 11 Se -2.9773462 -0.2199490 -0.2114754 -0.1942273 -2.9223726 -0.0639711 -0.3255688 -0.0588998 -2.7274947 12 Se -2.9223726 0.1942273 -0.0639711 0.2199490 -2.9773462 0.2114754 -0.0588998 0.3255688 -2.7274947 13 Se -2.9287302 0.1447408 0.1927958 0.2501110 -2.5503728 -0.3363920 0.2189721 -0.2114485 -3.0878225 14 Tl 2.2786693 0.0765231 -0.0000000 -0.0765231 2.2786693 0.0000000 0.0000000 -0.0000000 2.1245468 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 168/168 Permutation basis: 4380/4380 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 904 Number of blocks in projector: 904 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 214 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 110 Use standard eigh solver. Tree of FC basis block matrices: - (904, 872), data: False |-- (110, 105), data: True |-- (196, 189), data: True |-- (214, 206), data: True |-- (384, 372), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 480 - Time: 0.118 Solver_block: 200 / 480 - Time: 0.126 Solver_block: 300 / 480 - Time: 0.127 Solver_block: 400 / 480 - Time: 0.126 Solver_block: 480 / 480 - Time: 0.112 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.620 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 168/168 Permutation basis: 4380/4380 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 904 Number of blocks in projector: 904 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 214 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 110 Use standard eigh solver. Tree of FC basis block matrices: - (904, 872), data: False |-- (110, 105), data: True |-- (196, 189), data: True |-- (214, 206), data: True |-- (384, 372), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:30:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:30:28]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.523348505000000 4.523348505000000 4.475536370000000 b 4.523348505000000 -4.523348505000000 4.475536370000000 c 4.523348505000000 4.523348505000000 -4.475536370000000 Atomic positions (fractional): 1 La 0.13181313254994 0.24885469222182 0.61946224461642 138.905 2 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 3 La 0.62939244760540 0.51235088793352 0.38053775538358 138.905 4 La 0.75114530777818 0.37060755239460 0.88295844032812 138.905 5 La 0.48764911206648 0.86818686745006 0.11704155967188 138.905 6 Se 0.38073185588239 0.13680683870103 0.39896434002718 78.960 7 Se 0.37665103338315 0.13473670489315 0.91616948589750 78.960 8 Se 0.86526329510685 0.78143278100435 0.24191432849000 78.960 9 Se 0.21856721899565 0.46048154748564 0.08383051410250 78.960 10 Se 0.01823248414479 0.61926814411761 0.75607498281865 78.960 11 Se 0.73784249867385 0.98176751585521 0.60103565997282 78.960 12 Se 0.86319316129897 0.26215750132615 0.24392501718135 78.960 13 Se 0.53951845251436 0.62334896661685 0.75808567151000 78.960 14 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.046697009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.046697009999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.902145480000001 Atomic positions (fractional): 1 La 0.36825190214415 0.25121034247227 0.44030139503884 138.905 > 1 2 La 0.36825190214415 0.25121034247227 0.94030139503884 138.905 > 1 3 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 > 3 4 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 3 5 La 0.13174809785585 0.24878965752773 0.19030139503884 138.905 > 5 6 La 0.13174809785585 0.24878965752773 0.69030139503884 138.905 > 5 7 La 0.25121034247227 0.63174809785585 0.05969860496116 138.905 > 7 8 La 0.25121034247227 0.63174809785585 0.55969860496116 138.905 > 7 9 La 0.24878965752773 0.86825190214415 0.30969860496116 138.905 > 9 10 La 0.24878965752773 0.86825190214415 0.80969860496116 138.905 > 9 11 La 0.86825190214415 0.75121034247227 0.19030139503884 138.905 > 1 12 La 0.86825190214415 0.75121034247227 0.69030139503884 138.905 > 1 13 La 0.50000000000000 0.50000000000000 0.25000000000000 138.905 > 3 14 La 0.50000000000000 0.50000000000000 0.75000000000000 138.905 > 3 15 La 0.63174809785585 0.74878965752773 0.44030139503884 138.905 > 5 16 La 0.63174809785585 0.74878965752773 0.94030139503884 138.905 > 5 17 La 0.75121034247227 0.13174809785585 0.30969860496116 138.905 > 7 18 La 0.75121034247227 0.13174809785585 0.80969860496116 138.905 > 7 19 La 0.74878965752773 0.36825190214415 0.05969860496116 138.905 > 9 20 La 0.74878965752773 0.36825190214415 0.55969860496116 138.905 > 9 21 Se 0.07751966142291 0.32144467860427 0.02964358863906 78.960 > 21 22 Se 0.07751966142291 0.32144467860427 0.52964358863906 78.960 > 21 23 Se 0.33712757870375 0.57904190719375 0.39880456309470 78.960 > 23 24 Se 0.33712757870375 0.57904190719375 0.89880456309470 78.960 > 23 25 Se 0.07904190719375 0.16287242129625 0.35119543690530 78.960 > 25 26 Se 0.07904190719375 0.16287242129625 0.85119543690530 78.960 > 25 27 Se 0.16287242129625 0.92095809280625 0.14880456309470 78.960 > 27 28 Se 0.16287242129625 0.92095809280625 0.64880456309470 78.960 > 27 29 Se 0.67855532139573 0.07751966142291 0.47035641136094 78.960 > 29 30 Se 0.67855532139573 0.07751966142291 0.97035641136094 78.960 > 29 31 Se 0.42248033857709 0.17855532139573 0.27964358863906 78.960 > 31 32 Se 0.42248033857709 0.17855532139573 0.77964358863906 78.960 > 31 33 Se 0.82144467860427 0.42248033857709 0.22035641136094 78.960 > 33 34 Se 0.82144467860427 0.42248033857709 0.72035641136094 78.960 > 33 35 Se 0.42095809280625 0.33712757870375 0.10119543690530 78.960 > 35 36 Se 0.42095809280625 0.33712757870375 0.60119543690530 78.960 > 35 37 Se 0.57751966142291 0.82144467860427 0.27964358863906 78.960 > 21 38 Se 0.57751966142291 0.82144467860427 0.77964358863906 78.960 > 21 39 Se 0.83712757870375 0.07904190719375 0.14880456309470 78.960 > 23 40 Se 0.83712757870375 0.07904190719375 0.64880456309470 78.960 > 23 41 Se 0.57904190719375 0.66287242129625 0.10119543690530 78.960 > 25 42 Se 0.57904190719375 0.66287242129625 0.60119543690530 78.960 > 25 43 Se 0.66287242129625 0.42095809280625 0.39880456309470 78.960 > 27 44 Se 0.66287242129625 0.42095809280625 0.89880456309470 78.960 > 27 45 Se 0.17855532139573 0.57751966142291 0.22035641136094 78.960 > 29 46 Se 0.17855532139573 0.57751966142291 0.72035641136094 78.960 > 29 47 Se 0.92248033857709 0.67855532139573 0.02964358863906 78.960 > 31 48 Se 0.92248033857709 0.67855532139573 0.52964358863906 78.960 > 31 49 Se 0.32144467860427 0.92248033857709 0.47035641136094 78.960 > 33 50 Se 0.32144467860427 0.92248033857709 0.97035641136094 78.960 > 33 51 Se 0.92095809280625 0.83712757870375 0.35119543690530 78.960 > 35 52 Se 0.92095809280625 0.83712757870375 0.85119543690530 78.960 > 35 53 Tl 0.00000000000000 0.50000000000000 0.37500000000000 204.383 > 53 54 Tl 0.00000000000000 0.50000000000000 0.87500000000000 204.383 > 53 55 Tl 0.50000000000000 0.00000000000000 0.12500000000000 204.383 > 53 56 Tl 0.50000000000000 0.00000000000000 0.62500000000000 204.383 > 53 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.6460554 -0.0000011 0.0000000 0.0000011 10.6460554 0.0000000 0.0000000 0.0000000 10.3532943 -------------------------- Born effective charges -------------------------- 1 La 4.0786118 0.2571361 -0.0817102 0.1858766 4.1014121 0.2601219 -0.0297583 0.1460537 4.1615520 2 La 4.1189266 0.0431416 -0.0000000 -0.0431416 4.1189266 0.0000000 0.0000000 -0.0000000 4.4905140 3 La 4.0786118 0.2571361 0.0817102 0.1858766 4.1014121 -0.2601219 0.0297583 -0.1460537 4.1615520 4 La 4.1014121 -0.1858766 -0.2601219 -0.2571361 4.0786118 -0.0817102 -0.1460537 -0.0297583 4.1615520 5 La 4.1014121 -0.1858766 0.2601219 -0.2571361 4.0786118 0.0817102 0.1460537 0.0297583 4.1615520 6 Se -2.9773462 -0.2199490 0.2114754 -0.1942273 -2.9223726 0.0639711 0.3255688 0.0588998 -2.7274947 7 Se -2.5503728 -0.2501110 0.3363920 -0.1447408 -2.9287302 0.1927958 0.2114485 0.2189721 -3.0878225 8 Se -2.9287302 0.1447408 -0.1927958 0.2501110 -2.5503728 0.3363920 -0.2189721 0.2114485 -3.0878225 9 Se -2.5503728 -0.2501110 -0.3363920 -0.1447408 -2.9287302 -0.1927958 -0.2114485 -0.2189721 -3.0878225 10 Se -2.9223726 0.1942273 0.0639711 0.2199490 -2.9773462 -0.2114754 0.0588998 -0.3255688 -2.7274947 11 Se -2.9773462 -0.2199490 -0.2114754 -0.1942273 -2.9223726 -0.0639711 -0.3255688 -0.0588998 -2.7274947 12 Se -2.9223726 0.1942273 -0.0639711 0.2199490 -2.9773462 0.2114754 -0.0588998 0.3255688 -2.7274947 13 Se -2.9287302 0.1447408 0.1927958 0.2501110 -2.5503728 -0.3363920 0.2189721 -0.2114485 -3.0878225 14 Tl 2.2786693 0.0765231 -0.0000000 -0.0765231 2.2786693 0.0000000 0.0000000 -0.0000000 2.1245468 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 23, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xzx) 0.00000001 (xzx) 0.00000001 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xy) 0.00000001 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:30:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:30:33]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.523348505000000 4.523348505000000 4.475536370000000 b 4.523348505000000 -4.523348505000000 4.475536370000000 c 4.523348505000000 4.523348505000000 -4.475536370000000 Atomic positions (fractional): 1 La 0.13181313254994 0.24885469222182 0.61946224461642 138.905 2 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 3 La 0.62939244760540 0.51235088793352 0.38053775538358 138.905 4 La 0.75114530777818 0.37060755239460 0.88295844032812 138.905 5 La 0.48764911206648 0.86818686745006 0.11704155967188 138.905 6 Se 0.38073185588239 0.13680683870103 0.39896434002718 78.960 7 Se 0.37665103338315 0.13473670489315 0.91616948589750 78.960 8 Se 0.86526329510685 0.78143278100435 0.24191432849000 78.960 9 Se 0.21856721899565 0.46048154748564 0.08383051410250 78.960 10 Se 0.01823248414479 0.61926814411761 0.75607498281865 78.960 11 Se 0.73784249867385 0.98176751585521 0.60103565997282 78.960 12 Se 0.86319316129897 0.26215750132615 0.24392501718135 78.960 13 Se 0.53951845251436 0.62334896661685 0.75808567151000 78.960 14 Tl 0.25000000000000 0.75000000000000 0.50000000000000 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.046697009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.046697009999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.902145480000001 Atomic positions (fractional): 1 La 0.36825190214415 0.25121034247227 0.44030139503884 138.905 > 1 2 La 0.36825190214415 0.25121034247227 0.94030139503884 138.905 > 1 3 La 0.00000000000000 0.00000000000000 0.00000000000000 138.905 > 3 4 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 3 5 La 0.13174809785585 0.24878965752773 0.19030139503884 138.905 > 5 6 La 0.13174809785585 0.24878965752773 0.69030139503884 138.905 > 5 7 La 0.25121034247227 0.63174809785585 0.05969860496116 138.905 > 7 8 La 0.25121034247227 0.63174809785585 0.55969860496116 138.905 > 7 9 La 0.24878965752773 0.86825190214415 0.30969860496116 138.905 > 9 10 La 0.24878965752773 0.86825190214415 0.80969860496116 138.905 > 9 11 La 0.86825190214415 0.75121034247227 0.19030139503884 138.905 > 1 12 La 0.86825190214415 0.75121034247227 0.69030139503884 138.905 > 1 13 La 0.50000000000000 0.50000000000000 0.25000000000000 138.905 > 3 14 La 0.50000000000000 0.50000000000000 0.75000000000000 138.905 > 3 15 La 0.63174809785585 0.74878965752773 0.44030139503884 138.905 > 5 16 La 0.63174809785585 0.74878965752773 0.94030139503884 138.905 > 5 17 La 0.75121034247227 0.13174809785585 0.30969860496116 138.905 > 7 18 La 0.75121034247227 0.13174809785585 0.80969860496116 138.905 > 7 19 La 0.74878965752773 0.36825190214415 0.05969860496116 138.905 > 9 20 La 0.74878965752773 0.36825190214415 0.55969860496116 138.905 > 9 21 Se 0.07751966142291 0.32144467860427 0.02964358863906 78.960 > 21 22 Se 0.07751966142291 0.32144467860427 0.52964358863906 78.960 > 21 23 Se 0.33712757870375 0.57904190719375 0.39880456309470 78.960 > 23 24 Se 0.33712757870375 0.57904190719375 0.89880456309470 78.960 > 23 25 Se 0.07904190719375 0.16287242129625 0.35119543690530 78.960 > 25 26 Se 0.07904190719375 0.16287242129625 0.85119543690530 78.960 > 25 27 Se 0.16287242129625 0.92095809280625 0.14880456309470 78.960 > 27 28 Se 0.16287242129625 0.92095809280625 0.64880456309470 78.960 > 27 29 Se 0.67855532139573 0.07751966142291 0.47035641136094 78.960 > 29 30 Se 0.67855532139573 0.07751966142291 0.97035641136094 78.960 > 29 31 Se 0.42248033857709 0.17855532139573 0.27964358863906 78.960 > 31 32 Se 0.42248033857709 0.17855532139573 0.77964358863906 78.960 > 31 33 Se 0.82144467860427 0.42248033857709 0.22035641136094 78.960 > 33 34 Se 0.82144467860427 0.42248033857709 0.72035641136094 78.960 > 33 35 Se 0.42095809280625 0.33712757870375 0.10119543690530 78.960 > 35 36 Se 0.42095809280625 0.33712757870375 0.60119543690530 78.960 > 35 37 Se 0.57751966142291 0.82144467860427 0.27964358863906 78.960 > 21 38 Se 0.57751966142291 0.82144467860427 0.77964358863906 78.960 > 21 39 Se 0.83712757870375 0.07904190719375 0.14880456309470 78.960 > 23 40 Se 0.83712757870375 0.07904190719375 0.64880456309470 78.960 > 23 41 Se 0.57904190719375 0.66287242129625 0.10119543690530 78.960 > 25 42 Se 0.57904190719375 0.66287242129625 0.60119543690530 78.960 > 25 43 Se 0.66287242129625 0.42095809280625 0.39880456309470 78.960 > 27 44 Se 0.66287242129625 0.42095809280625 0.89880456309470 78.960 > 27 45 Se 0.17855532139573 0.57751966142291 0.22035641136094 78.960 > 29 46 Se 0.17855532139573 0.57751966142291 0.72035641136094 78.960 > 29 47 Se 0.92248033857709 0.67855532139573 0.02964358863906 78.960 > 31 48 Se 0.92248033857709 0.67855532139573 0.52964358863906 78.960 > 31 49 Se 0.32144467860427 0.92248033857709 0.47035641136094 78.960 > 33 50 Se 0.32144467860427 0.92248033857709 0.97035641136094 78.960 > 33 51 Se 0.92095809280625 0.83712757870375 0.35119543690530 78.960 > 35 52 Se 0.92095809280625 0.83712757870375 0.85119543690530 78.960 > 35 53 Tl 0.00000000000000 0.50000000000000 0.37500000000000 204.383 > 53 54 Tl 0.00000000000000 0.50000000000000 0.87500000000000 204.383 > 53 55 Tl 0.50000000000000 0.00000000000000 0.12500000000000 204.383 > 53 56 Tl 0.50000000000000 0.00000000000000 0.62500000000000 204.383 > 53 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.6460554 -0.0000011 0.0000000 0.0000011 10.6460554 0.0000000 0.0000000 0.0000000 10.3532943 -------------------------- Born effective charges -------------------------- 1 La 4.0786118 0.2571361 -0.0817102 0.1858766 4.1014121 0.2601219 -0.0297583 0.1460537 4.1615520 2 La 4.1189266 0.0431416 -0.0000000 -0.0431416 4.1189266 0.0000000 0.0000000 -0.0000000 4.4905140 3 La 4.0786118 0.2571361 0.0817102 0.1858766 4.1014121 -0.2601219 0.0297583 -0.1460537 4.1615520 4 La 4.1014121 -0.1858766 -0.2601219 -0.2571361 4.0786118 -0.0817102 -0.1460537 -0.0297583 4.1615520 5 La 4.1014121 -0.1858766 0.2601219 -0.2571361 4.0786118 0.0817102 0.1460537 0.0297583 4.1615520 6 Se -2.9773462 -0.2199490 0.2114754 -0.1942273 -2.9223726 0.0639711 0.3255688 0.0588998 -2.7274947 7 Se -2.5503728 -0.2501110 0.3363920 -0.1447408 -2.9287302 0.1927958 0.2114485 0.2189721 -3.0878225 8 Se -2.9287302 0.1447408 -0.1927958 0.2501110 -2.5503728 0.3363920 -0.2189721 0.2114485 -3.0878225 9 Se -2.5503728 -0.2501110 -0.3363920 -0.1447408 -2.9287302 -0.1927958 -0.2114485 -0.2189721 -3.0878225 10 Se -2.9223726 0.1942273 0.0639711 0.2199490 -2.9773462 -0.2114754 0.0588998 -0.3255688 -2.7274947 11 Se -2.9773462 -0.2199490 -0.2114754 -0.1942273 -2.9223726 -0.0639711 -0.3255688 -0.0588998 -2.7274947 12 Se -2.9223726 0.1942273 -0.0639711 0.2199490 -2.9773462 0.2114754 -0.0588998 0.3255688 -2.7274947 13 Se -2.9287302 0.1447408 0.1927958 0.2501110 -2.5503728 -0.3363920 0.2189721 -0.2114485 -3.0878225 14 Tl 2.2786693 0.0765231 -0.0000000 -0.0765231 2.2786693 0.0000000 0.0000000 -0.0000000 2.1245468 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xzx) 0.00000001 (xzx) 0.00000001 (xxz) 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 ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.58, Number of G-points: 321, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/78) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.666 ( -0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 2.382 ( 0.000 -0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.821 ( -0.000 -0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.019 ( -0.000 0.000 0.000) 0.000 3.092 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.335 ( -0.000 0.000 0.000) 0.000 3.388 ( -0.000 0.000 0.000) 0.000 3.594 ( 0.000 0.000 0.000) 0.000 3.614 ( 0.000 0.000 0.000) 0.000 3.787 ( 0.000 0.000 0.000) 0.000 3.787 ( 0.000 0.000 0.000) 0.000 3.940 ( -0.000 0.000 0.000) 0.000 3.940 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 4.217 ( 0.000 0.000 0.000) 0.000 4.217 ( 0.000 0.000 0.000) 0.000 4.300 ( 0.000 0.000 0.000) 0.000 4.381 ( 0.000 -0.000 0.000) 0.000 4.486 ( 0.000 0.000 0.000) 0.000 4.515 ( 0.000 -0.000 0.000) 0.000 4.567 ( 0.000 0.000 0.000) 0.000 4.621 ( -0.000 0.000 0.000) 0.000 4.621 ( 0.000 0.000 0.000) 0.000 4.765 ( 0.000 0.000 0.000) 0.000 4.977 ( -0.000 0.000 0.000) 0.000 4.977 ( -0.000 0.000 0.000) 0.000 5.088 ( 0.000 0.000 0.000) 0.000 5.148 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/78) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 1.194 10.968 15.559) 19.074 0.433 ( 0.463 15.607 15.143) 21.751 0.761 ( -0.790 21.365 31.478) 38.052 1.663 ( 0.077 -1.457 0.207) 1.473 1.714 ( -0.083 0.332 -1.175) 1.223 1.726 ( -0.074 1.416 -1.100) 1.794 2.142 ( 0.028 -2.623 -4.647) 5.337 2.348 ( 1.096 -2.550 -1.885) 3.355 2.389 ( -1.725 2.183 -3.697) 4.627 2.488 ( 0.207 -0.091 -0.839) 0.869 2.579 ( 0.690 -2.970 -0.872) 3.171 2.671 ( -1.322 -4.449 2.396) 5.224 2.812 ( 2.959 -0.712 -1.555) 3.418 2.870 ( -2.117 3.711 2.119) 4.769 3.005 ( -1.080 -1.102 -1.318) 2.029 3.020 ( 0.877 0.198 -0.076) 0.902 3.085 ( 0.446 1.834 -1.576) 2.458 3.252 ( 0.227 -3.221 0.547) 3.275 3.295 ( 0.334 -0.519 -1.262) 1.405 3.360 ( -1.042 0.981 0.079) 1.433 3.430 ( -0.014 3.404 1.309) 3.647 3.599 ( -1.165 -3.786 1.230) 4.148 3.672 ( -0.264 -0.368 5.946) 5.963 3.774 ( 3.121 -1.185 -0.459) 3.370 3.862 ( -1.655 1.146 -3.352) 3.910 3.932 ( -1.343 -0.308 -0.619) 1.511 3.997 ( 2.455 -0.573 0.662) 2.607 4.039 ( 0.205 7.722 -10.384) 12.942 4.180 ( 1.261 -1.578 -5.555) 5.911 4.228 ( -2.830 0.897 -0.233) 2.978 4.298 ( 0.906 4.034 -4.701) 6.261 4.451 ( -0.228 0.347 -2.418) 2.453 4.505 ( 1.681 -3.741 0.901) 4.199 4.539 ( -2.099 0.165 2.133) 2.997 4.623 ( 0.999 1.527 0.601) 1.921 4.673 ( -0.346 5.305 -0.637) 5.354 4.777 ( -0.030 0.728 0.552) 0.914 4.973 ( -0.227 -1.588 1.092) 1.940 4.987 ( 0.063 0.019 1.748) 1.749 5.096 ( 0.261 0.675 0.096) 0.730 5.137 ( -0.081 1.418 0.512) 1.509 5.845 ( -0.218 -16.298 11.702) 20.066 ======================= Grid point 2 (3/78) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 1.555 10.044 14.222) 17.481 0.847 ( 0.243 14.562 13.912) 20.141 1.397 ( -0.390 12.327 18.471) 22.210 1.656 ( -0.335 -0.871 -0.142) 0.944 1.692 ( 0.464 0.168 -0.929) 1.052 1.770 ( -0.890 6.260 6.078) 8.770 2.044 ( 0.451 -0.536 -4.131) 4.190 2.246 ( -0.431 -6.251 -4.931) 7.973 2.349 ( -1.102 1.135 -4.303) 4.584 2.462 ( -0.133 -4.084 0.739) 4.152 2.569 ( 0.830 2.239 1.012) 2.593 2.638 ( 0.563 -1.487 -1.226) 2.008 2.756 ( 1.325 -1.859 -3.320) 4.029 2.899 ( -2.611 -0.614 -1.836) 3.251 2.974 ( -1.398 -2.413 0.841) 2.912 3.041 ( 2.217 1.854 0.602) 2.952 3.102 ( 0.499 0.573 1.253) 1.466 3.223 ( 0.958 -2.729 0.907) 3.031 3.260 ( -0.440 -1.318 -1.702) 2.197 3.364 ( -2.127 -0.359 0.283) 2.175 3.494 ( 1.440 1.208 2.141) 2.849 3.566 ( -1.726 -1.236 -0.294) 2.143 3.711 ( 2.076 -3.091 1.057) 3.871 3.761 ( 0.917 0.412 -1.111) 1.498 3.822 ( -1.949 0.136 -3.022) 3.599 3.922 ( 0.422 -0.497 -0.130) 0.665 3.961 ( -0.484 -2.005 -2.957) 3.605 3.990 ( 1.068 1.302 -5.194) 5.460 4.122 ( 1.565 -0.315 -0.162) 1.605 4.214 ( -1.473 -0.287 -1.973) 2.479 4.295 ( 0.408 2.176 -1.574) 2.716 4.419 ( -0.824 0.251 -1.778) 1.975 4.483 ( 0.505 -0.860 0.974) 1.394 4.575 ( -1.297 1.002 1.869) 2.485 4.681 ( 2.461 3.849 0.664) 4.616 4.730 ( -0.989 4.211 -0.059) 4.326 4.797 ( 0.035 0.783 0.902) 1.195 4.951 ( -0.666 -2.649 0.003) 2.731 5.014 ( -0.420 0.830 0.477) 1.045 5.097 ( 0.716 -0.461 -0.373) 0.930 5.191 ( 0.209 2.242 3.803) 4.420 5.756 ( -0.420 -10.282 2.001) 10.484 ======================= Grid point 3 (4/78) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 1.855 8.463 11.978) 14.783 1.204 ( -0.542 11.205 10.325) 15.246 1.510 ( 0.246 -3.135 -2.879) 4.264 1.601 ( -0.762 0.580 -2.601) 2.772 1.702 ( 1.261 0.411 0.352) 1.372 1.981 ( -1.415 -2.986 -1.588) 3.666 2.078 ( -0.490 -2.763 -2.765) 3.939 2.200 ( 0.143 11.932 16.694) 20.520 2.307 ( -0.979 0.538 -3.491) 3.666 2.420 ( -0.949 -2.059 0.821) 2.411 2.580 ( 4.469 -0.782 -3.017) 5.448 2.632 ( 0.273 0.592 3.035) 3.105 2.710 ( -1.753 1.907 -2.199) 3.398 2.853 ( -3.368 -0.694 -2.196) 4.080 2.943 ( -0.042 -3.527 -0.075) 3.528 3.061 ( 2.058 -0.197 0.680) 2.177 3.111 ( -0.160 -0.437 -1.107) 1.201 3.182 ( 0.233 -2.856 -0.481) 2.905 3.239 ( 1.464 0.664 -0.458) 1.672 3.372 ( -1.992 -1.904 2.201) 3.527 3.481 ( 0.658 -2.417 -1.596) 2.971 3.569 ( 0.015 0.478 -0.654) 0.811 3.641 ( 0.543 -3.239 -1.790) 3.740 3.738 ( -0.414 0.329 -2.138) 2.202 3.785 ( -1.251 -0.331 -2.411) 2.736 3.858 ( 2.643 -0.774 -3.635) 4.561 3.920 ( -1.526 -1.794 -0.682) 2.452 3.977 ( 0.325 0.915 -0.242) 1.000 4.122 ( 0.131 0.339 0.011) 0.364 4.214 ( 1.354 0.765 0.988) 1.843 4.311 ( -0.234 0.848 0.897) 1.256 4.414 ( -2.064 0.740 -0.199) 2.202 4.479 ( 0.438 -0.488 -0.857) 1.079 4.632 ( -1.045 2.177 2.412) 3.413 4.720 ( 2.185 2.801 -0.874) 3.659 4.801 ( 1.346 3.392 1.027) 3.791 4.820 ( -0.885 0.228 1.865) 2.076 4.907 ( -1.355 -2.170 -0.960) 2.732 5.007 ( -0.407 -0.585 -1.916) 2.044 5.079 ( 0.546 -0.873 -0.334) 1.083 5.303 ( 0.554 4.156 5.547) 6.953 5.624 ( -0.567 -8.178 -2.390) 8.539 ======================= Grid point 4 (5/78) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( -0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.433 ( 0.000 0.000 0.000) 0.000 1.610 ( -0.000 0.000 0.000) 0.000 1.715 ( -0.000 0.000 0.000) 0.000 1.863 ( -0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.243 ( -0.000 0.000 0.000) 0.000 2.366 ( 0.000 0.000 0.000) 0.000 2.487 ( -0.000 0.000 0.000) 0.000 2.584 ( 0.000 -0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.722 ( -0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 3.057 ( -0.000 0.000 0.000) 0.000 3.087 ( -0.000 0.000 0.000) 0.000 3.156 ( 0.000 0.000 0.000) 0.000 3.247 ( -0.000 0.000 0.000) 0.000 3.347 ( 0.000 0.000 0.000) 0.000 3.461 ( 0.000 0.000 0.000) 0.000 3.544 ( -0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.715 ( -0.000 0.000 0.000) 0.000 3.765 ( -0.000 0.000 0.000) 0.000 3.837 ( 0.000 0.000 0.000) 0.000 3.895 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 4.230 ( -0.000 0.000 0.000) 0.000 4.330 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 -0.000) 0.000 4.461 ( -0.000 0.000 0.000) 0.000 4.666 ( -0.000 0.000 0.000) 0.000 4.747 ( 0.000 0.000 0.000) 0.000 4.803 ( -0.000 0.000 0.000) 0.000 4.869 ( 0.000 0.000 0.000) 0.000 4.882 ( -0.000 0.000 0.000) 0.000 4.972 ( 0.000 0.000 0.000) 0.000 5.071 ( 0.000 0.000 0.000) 0.000 5.422 ( -0.000 -0.000 -0.000) 0.000 5.499 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/78) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 6.115 9.298 15.766) 19.298 0.709 ( 9.363 7.487 15.777) 19.815 1.292 ( 8.743 8.314 27.863) 30.363 1.665 ( -0.283 -0.425 0.669) 0.842 1.705 ( 0.236 1.223 -0.873) 1.521 1.716 ( 2.005 0.811 1.404) 2.578 2.054 ( -0.260 0.004 -6.260) 6.266 2.303 ( -2.278 -0.558 -3.755) 4.427 2.323 ( 0.692 -1.990 -4.835) 5.274 2.502 ( -0.973 -1.177 0.919) 1.782 2.546 ( 0.002 0.355 -1.325) 1.372 2.647 ( -3.801 -3.568 0.031) 5.213 2.772 ( -1.916 -0.113 -2.912) 3.488 2.900 ( 4.417 1.916 -4.406) 6.527 2.991 ( -0.663 -2.409 2.155) 3.300 3.025 ( -1.279 1.295 0.710) 1.954 3.101 ( 1.442 1.747 1.908) 2.962 3.244 ( -2.306 -0.926 -0.849) 2.626 3.276 ( 0.365 -0.527 -0.638) 0.905 3.362 ( 0.043 -1.686 1.382) 2.180 3.478 ( 0.587 1.596 2.862) 3.329 3.585 ( -1.282 -3.026 -0.235) 3.295 3.716 ( -3.280 -1.327 1.040) 3.688 3.770 ( -2.045 0.315 0.920) 2.264 3.809 ( 1.393 -1.423 -2.568) 3.250 3.914 ( -0.849 -0.132 0.230) 0.889 3.962 ( 1.194 -0.378 -1.693) 2.106 3.998 ( -1.990 -0.509 -4.038) 4.530 4.130 ( -1.370 0.297 -1.722) 2.220 4.202 ( -0.350 -2.264 -2.595) 3.462 4.286 ( 2.538 3.035 -0.802) 4.037 4.413 ( 0.939 0.595 -2.211) 2.475 4.513 ( -0.449 0.784 0.460) 1.014 4.574 ( 2.877 -1.373 1.303) 3.443 4.634 ( -0.884 3.511 0.485) 3.653 4.693 ( 4.020 3.017 -0.629) 5.066 4.795 ( 0.810 0.803 1.501) 1.885 4.976 ( -0.941 -1.464 -0.112) 1.744 5.006 ( 0.074 -0.337 1.547) 1.585 5.107 ( 0.954 1.667 0.003) 1.921 5.165 ( 1.517 1.554 1.674) 2.742 5.841 ( -7.672 -7.937 0.639) 11.057 ======================= Grid point 11 (7/78) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 7.497 6.952 13.739) 17.126 1.057 ( 2.556 11.183 12.722) 17.130 1.535 ( 0.547 0.659 1.725) 1.925 1.616 ( 0.970 -2.195 -4.262) 4.891 1.710 ( 1.838 1.859 -0.548) 2.671 1.939 ( -1.960 3.056 6.767) 7.680 2.081 ( 5.390 8.230 14.099) 17.192 2.165 ( 0.777 -6.763 -5.327) 8.644 2.265 ( -2.932 1.350 -4.454) 5.501 2.437 ( -0.715 -1.728 -3.782) 4.219 2.578 ( -2.279 1.330 0.439) 2.676 2.652 ( 1.066 0.528 3.728) 3.913 2.694 ( -0.362 -1.472 -4.861) 5.092 2.844 ( 2.237 0.150 -4.294) 4.844 2.986 ( -0.868 -2.343 0.979) 2.683 3.056 ( -1.154 0.374 1.568) 1.983 3.129 ( 0.832 -0.512 -1.122) 1.488 3.217 ( -0.454 -1.700 -0.168) 1.767 3.264 ( 1.006 -0.035 0.149) 1.017 3.368 ( -1.193 -2.318 3.904) 4.694 3.515 ( -3.899 -1.373 -1.061) 4.268 3.547 ( 0.530 -1.490 1.779) 2.380 3.691 ( -3.104 -2.178 -2.942) 4.799 3.731 ( -1.553 -4.385 -1.341) 4.841 3.758 ( -1.879 -0.945 -1.151) 2.398 3.899 ( 0.583 -0.811 -4.238) 4.354 3.934 ( -0.273 -1.493 -0.541) 1.611 3.957 ( -1.355 1.023 1.357) 2.174 4.105 ( -0.959 0.083 -2.423) 2.608 4.152 ( -5.134 -0.940 -1.116) 5.337 4.329 ( 2.510 2.599 1.835) 4.052 4.413 ( 2.940 0.882 0.180) 3.075 4.514 ( 2.728 -0.419 -1.082) 2.964 4.598 ( 1.303 2.704 1.034) 3.175 4.702 ( 1.373 4.109 0.318) 4.344 4.732 ( 0.302 3.643 0.671) 3.717 4.840 ( 2.645 1.889 1.694) 3.666 4.930 ( -0.242 -2.616 -1.929) 3.260 5.018 ( 0.703 -0.200 0.426) 0.846 5.112 ( 2.253 -0.686 -0.570) 2.423 5.240 ( -0.783 4.048 3.323) 5.295 5.705 ( -4.442 -8.097 -3.484) 9.871 ======================= Grid point 12 (8/78) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 4.964 4.768 8.992) 11.324 1.307 ( 0.994 4.234 4.472) 6.238 1.471 ( 2.317 -3.508 -3.778) 5.653 1.583 ( 0.420 2.745 -0.365) 2.801 1.745 ( 2.928 1.248 1.647) 3.584 1.920 ( 0.272 -6.638 -3.179) 7.365 2.056 ( -1.296 3.133 -0.701) 3.462 2.219 ( -2.076 2.342 -4.538) 5.513 2.349 ( -0.972 1.122 -1.869) 2.387 2.431 ( -3.109 0.351 4.516) 5.493 2.604 ( 3.132 2.934 1.882) 4.686 2.655 ( 1.360 3.108 -0.729) 3.470 2.742 ( 1.034 -1.302 7.633) 7.812 2.807 ( 1.788 1.549 -0.625) 2.447 2.947 ( 0.184 -3.145 -0.891) 3.274 3.055 ( -1.853 -1.572 -1.860) 3.060 3.095 ( 1.311 -0.299 0.019) 1.345 3.178 ( -0.150 -2.586 -1.477) 2.982 3.274 ( 1.594 -1.021 1.242) 2.264 3.367 ( -1.685 -4.472 -0.120) 4.780 3.464 ( -1.505 -0.766 1.293) 2.127 3.543 ( -1.980 -1.380 -1.516) 2.850 3.610 ( -2.130 -1.949 -0.719) 2.975 3.676 ( -5.381 -2.232 0.518) 5.849 3.749 ( -2.600 0.036 0.446) 2.638 3.853 ( 1.368 -0.154 -1.487) 2.026 3.913 ( 0.515 -1.039 0.457) 1.247 3.983 ( 0.580 0.681 0.027) 0.895 4.087 ( -5.175 0.945 -0.689) 5.306 4.137 ( -5.322 -0.374 -0.146) 5.337 4.393 ( 2.781 1.432 1.470) 3.456 4.430 ( 3.054 0.121 1.123) 3.256 4.487 ( 3.511 0.726 -1.741) 3.986 4.649 ( 0.665 2.425 0.711) 2.614 4.753 ( 3.405 3.018 0.121) 4.552 4.787 ( -2.048 0.206 -0.013) 2.059 4.868 ( 0.983 0.467 -1.181) 1.606 4.891 ( 3.845 2.480 -0.542) 4.607 5.011 ( 2.294 -1.617 0.706) 2.894 5.086 ( 1.315 -1.510 -0.192) 2.011 5.355 ( -1.827 5.471 2.953) 6.480 5.535 ( -3.520 -6.440 -5.777) 9.340 ======================= Grid point 13 (9/78) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 3.433 -7.922 -8.380) 12.032 1.356 ( 2.234 -6.956 -6.214) 9.591 1.470 ( 2.172 3.985 5.208) 6.908 1.626 ( 0.988 0.646 1.261) 1.727 1.704 ( 0.873 -2.508 -1.179) 2.905 1.945 ( 3.302 4.889 5.768) 8.251 2.064 ( -1.861 0.275 -1.447) 2.374 2.251 ( -0.384 4.866 -1.077) 4.998 2.304 ( -2.339 -0.308 -4.088) 4.720 2.432 ( -3.384 -0.679 -1.772) 3.879 2.565 ( 2.661 -7.019 -4.637) 8.823 2.632 ( 1.117 1.639 -3.241) 3.800 2.781 ( 1.208 -4.560 3.968) 6.164 2.860 ( 0.538 2.073 -1.332) 2.522 2.948 ( 5.144 1.546 2.454) 5.905 3.021 ( -2.599 -0.838 0.691) 2.817 3.110 ( -0.327 -0.518 1.607) 1.720 3.138 ( -1.104 2.261 -0.348) 2.540 3.250 ( -0.493 -2.347 0.110) 2.401 3.356 ( -0.010 1.415 0.652) 1.558 3.480 ( 0.605 -1.756 1.369) 2.307 3.536 ( -3.589 0.962 3.106) 4.843 3.594 ( -3.342 0.272 -0.277) 3.364 3.701 ( -5.282 0.614 3.230) 6.222 3.769 ( -2.812 0.784 1.624) 3.341 3.838 ( 0.015 -1.097 1.338) 1.730 3.931 ( 1.874 0.775 1.672) 2.628 3.979 ( -0.870 -0.311 -0.064) 0.926 4.093 ( -3.515 0.200 -0.628) 3.576 4.142 ( -4.354 0.055 1.950) 4.771 4.372 ( 3.034 -1.363 -1.652) 3.714 4.459 ( 2.138 0.495 0.526) 2.257 4.500 ( 4.884 0.911 1.012) 5.070 4.668 ( 1.364 0.773 -2.770) 3.183 4.730 ( -1.642 -3.470 -0.557) 3.879 4.785 ( 1.227 1.248 -0.537) 1.831 4.869 ( 2.317 1.150 -2.728) 3.760 4.910 ( 2.816 1.041 0.179) 3.007 5.025 ( 2.658 -0.171 3.084) 4.075 5.073 ( 0.506 -0.441 0.183) 0.696 5.336 ( -2.627 -3.815 -7.138) 8.509 5.506 ( -2.497 6.553 1.548) 7.181 ======================= Grid point 14 (10/78) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 6.881 -10.226 -9.851) 15.779 1.070 ( 3.533 -13.592 -11.534) 18.173 1.526 ( 1.520 -2.726 -1.177) 3.336 1.663 ( 1.450 0.578 2.226) 2.719 1.689 ( 0.329 0.307 -0.934) 1.037 1.934 ( 2.522 -10.710 -9.527) 14.555 2.057 ( 1.164 -3.650 -2.429) 4.536 2.178 ( 2.882 5.939 5.236) 8.426 2.329 ( -4.326 1.058 2.228) 4.980 2.411 ( 0.256 3.870 -1.570) 4.185 2.545 ( -2.929 2.028 1.423) 3.836 2.610 ( -0.690 -0.634 -0.591) 1.108 2.758 ( 0.793 -2.551 0.893) 2.817 2.889 ( 1.033 4.013 -0.377) 4.161 2.965 ( 0.148 1.716 -1.650) 2.385 3.037 ( 0.024 -1.589 3.415) 3.767 3.112 ( 1.362 0.513 -2.110) 2.563 3.178 ( -0.719 2.253 -0.519) 2.421 3.249 ( -0.743 0.371 1.810) 1.991 3.377 ( 0.209 0.697 0.175) 0.748 3.475 ( -1.844 -0.600 0.660) 2.048 3.584 ( -0.469 -0.946 1.734) 2.030 3.619 ( -4.525 2.262 0.760) 5.116 3.734 ( -3.849 0.666 0.286) 3.917 3.820 ( -2.276 0.958 2.363) 3.418 3.869 ( -3.055 1.211 1.894) 3.793 3.946 ( 0.556 0.068 0.186) 0.590 4.008 ( 0.426 -0.931 5.691) 5.783 4.094 ( -0.895 1.082 0.819) 1.626 4.198 ( -1.517 0.115 6.020) 6.209 4.345 ( 2.629 -1.441 0.310) 3.014 4.451 ( 1.782 -0.981 -0.761) 2.172 4.508 ( 4.328 -0.172 -1.182) 4.490 4.613 ( 2.505 -0.310 -2.920) 3.860 4.686 ( -2.639 -2.470 -0.979) 3.745 4.781 ( 0.516 -1.630 0.161) 1.717 4.831 ( 2.281 -1.101 -1.696) 3.048 4.934 ( 1.670 1.971 -0.191) 2.590 5.034 ( -0.699 -2.048 -0.384) 2.197 5.090 ( 2.066 1.575 0.517) 2.649 5.205 ( -0.721 -0.973 -5.557) 5.687 5.612 ( -3.014 7.457 -1.239) 8.138 ======================= Grid point 15 (11/78) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 12.471 -11.337 -8.344) 18.806 0.704 ( 6.968 -15.453 -10.861) 20.133 1.195 ( 9.965 -24.390 -15.611) 30.625 1.648 ( 0.079 0.410 -0.613) 0.741 1.713 ( -0.396 0.607 1.156) 1.364 1.762 ( 1.135 -3.319 0.366) 3.527 2.095 ( 0.205 3.326 2.582) 4.215 2.297 ( -0.283 3.645 2.179) 4.257 2.396 ( -4.082 0.359 3.591) 5.449 2.451 ( -0.748 4.536 -0.714) 4.652 2.552 ( 2.040 0.472 -0.797) 2.240 2.623 ( -4.299 -0.464 1.623) 4.618 2.750 ( -0.954 1.964 -1.118) 2.453 2.931 ( 2.279 1.544 -1.148) 2.982 2.986 ( -2.062 1.429 1.560) 2.954 3.040 ( 2.162 -1.553 0.697) 2.752 3.099 ( 0.750 0.158 0.131) 0.777 3.200 ( -0.083 3.333 -0.621) 3.391 3.276 ( -0.516 0.565 0.195) 0.790 3.371 ( -2.472 -1.584 0.291) 2.950 3.480 ( 0.726 -0.859 0.317) 1.169 3.579 ( -0.805 -1.020 0.512) 1.396 3.649 ( -2.079 2.199 -2.802) 4.124 3.724 ( -1.001 1.466 -1.396) 2.258 3.838 ( -5.239 0.473 1.130) 5.380 3.905 ( -3.262 0.846 -1.041) 3.527 3.969 ( 0.949 0.231 2.766) 2.933 4.070 ( 1.808 2.272 1.878) 3.458 4.184 ( -0.766 -0.908 10.540) 10.607 4.279 ( 1.385 -1.773 4.292) 4.846 4.341 ( 2.217 -0.859 3.495) 4.227 4.436 ( -0.761 0.209 0.406) 0.888 4.487 ( 2.814 0.786 -1.324) 3.207 4.574 ( 1.968 -1.172 -2.745) 3.575 4.643 ( -0.665 -2.036 0.305) 2.164 4.745 ( 0.871 -3.081 -0.577) 3.254 4.796 ( 0.756 -1.430 -0.938) 1.870 4.950 ( -0.226 1.962 -1.783) 2.661 4.986 ( -0.505 -0.869 -2.113) 2.340 5.100 ( 0.193 0.050 -0.768) 0.793 5.161 ( 2.478 0.829 -1.364) 2.947 5.659 ( -4.014 6.151 -6.282) 9.665 ======================= Grid point 16 (12/78) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( 14.232 -13.982 -0.000) 19.951 0.417 ( 18.970 -10.515 -0.000) 21.689 0.670 ( 21.211 -26.312 -0.000) 33.797 1.655 ( -0.474 0.674 0.000) 0.825 1.728 ( 0.077 0.469 0.000) 0.475 1.735 ( 0.628 -1.697 -0.000) 1.809 2.160 ( -2.065 2.208 0.000) 3.023 2.368 ( 0.560 4.254 0.000) 4.291 2.393 ( -4.237 -2.879 0.000) 5.123 2.517 ( -2.280 2.123 0.000) 3.115 2.554 ( 1.977 1.989 0.000) 2.805 2.628 ( -4.031 0.243 0.000) 4.039 2.787 ( -0.596 4.163 0.000) 4.206 2.901 ( 2.222 -3.851 -0.000) 4.446 3.008 ( -1.635 0.102 0.000) 1.638 3.031 ( 1.461 -0.883 -0.000) 1.707 3.110 ( 1.029 0.146 -0.000) 1.040 3.263 ( -3.102 -0.844 0.000) 3.215 3.265 ( 0.521 4.858 0.000) 4.886 3.357 ( -1.423 -0.876 0.000) 1.671 3.450 ( 2.032 -3.133 -0.000) 3.734 3.568 ( -2.588 -0.697 0.000) 2.680 3.620 ( 0.833 0.389 -0.000) 0.920 3.776 ( 2.331 4.662 0.000) 5.212 3.857 ( -5.308 0.023 0.000) 5.308 3.905 ( -1.901 1.695 0.000) 2.547 3.991 ( 1.269 0.520 -0.000) 1.372 4.134 ( 0.929 3.854 0.000) 3.965 4.217 ( -1.490 -2.971 -0.000) 3.324 4.336 ( 2.636 -0.606 -0.000) 2.705 4.382 ( 0.516 -0.467 -0.000) 0.696 4.460 ( -3.075 1.509 0.000) 3.425 4.511 ( 1.223 1.582 0.000) 2.000 4.528 ( 0.739 -1.114 -0.000) 1.337 4.618 ( 0.496 -1.878 -0.000) 1.942 4.692 ( 2.714 -2.909 -0.000) 3.978 4.769 ( 0.525 -0.384 -0.000) 0.650 4.946 ( -1.352 0.967 0.000) 1.662 4.971 ( 0.438 0.185 -0.000) 0.476 5.088 ( -0.492 -0.117 0.000) 0.506 5.163 ( 1.313 -0.655 -0.000) 1.468 5.619 ( -2.327 1.053 0.000) 2.554 ======================= Grid point 18 (13/78) ======================= q-point: ( 0.12 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 5.538 6.459 13.994) 16.378 1.069 ( 11.335 3.529 13.488) 17.968 1.530 ( 0.130 0.511 1.248) 1.355 1.636 ( -1.187 0.944 -3.021) 3.380 1.690 ( 0.651 1.567 -1.189) 2.072 1.951 ( 3.807 -2.172 3.889) 5.860 2.075 ( 8.646 6.044 16.167) 19.304 2.173 ( -5.868 1.075 -6.410) 8.757 2.277 ( 2.134 -3.196 -3.061) 4.913 2.447 ( -1.039 -0.825 -5.333) 5.495 2.544 ( -2.232 -2.193 0.228) 3.137 2.634 ( -0.339 1.099 3.610) 3.789 2.712 ( 0.419 -0.078 -3.023) 3.052 2.881 ( 3.500 2.331 -5.118) 6.624 2.986 ( -2.570 -1.503 0.449) 3.011 3.035 ( -1.336 -0.553 2.445) 2.840 3.133 ( -0.348 0.705 0.132) 0.797 3.210 ( -2.242 -0.781 -0.669) 2.466 3.246 ( -1.912 0.634 -0.295) 2.036 3.396 ( 0.237 -0.579 2.581) 2.656 3.487 ( -2.601 -2.605 0.244) 3.689 3.575 ( -0.926 -0.874 0.083) 1.276 3.652 ( -3.828 -3.027 -0.673) 4.927 3.751 ( -2.085 -1.512 0.329) 2.597 3.786 ( -0.720 -1.967 -3.305) 3.913 3.862 ( -3.403 -0.461 -2.664) 4.347 3.950 ( 0.024 -0.211 -0.406) 0.458 3.954 ( 0.667 -0.472 -1.227) 1.474 4.105 ( -0.352 -1.033 -1.012) 1.488 4.150 ( -1.131 -5.243 -0.284) 5.371 4.322 ( 2.180 2.901 0.837) 3.724 4.429 ( 2.550 2.576 -0.267) 3.634 4.511 ( -0.134 3.247 -0.905) 3.374 4.624 ( 3.630 -0.108 -0.764) 3.711 4.651 ( 1.020 2.152 2.076) 3.159 4.741 ( 3.915 0.742 0.185) 3.989 4.837 ( 1.408 2.373 1.575) 3.177 4.951 ( -0.750 -0.271 -1.274) 1.502 5.021 ( -0.195 0.516 0.172) 0.578 5.108 ( -0.996 2.670 -0.098) 2.852 5.232 ( 3.408 -1.010 3.092) 4.711 5.710 ( -7.556 -4.359 -3.646) 9.455 ======================= Grid point 19 (14/78) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 2.844 5.995 8.715) 10.954 1.295 ( 7.551 4.349 10.388) 13.559 1.526 ( -1.048 0.215 -1.493) 1.837 1.590 ( 3.184 -1.252 -3.079) 4.603 1.726 ( 0.666 5.287 0.568) 5.359 1.946 ( -0.415 -0.298 0.523) 0.731 2.083 ( -1.726 -1.879 -5.802) 6.338 2.158 ( 0.353 -2.717 -5.000) 5.702 2.318 ( -0.139 1.993 -4.210) 4.660 2.412 ( -0.562 -0.843 7.050) 7.122 2.605 ( 3.651 3.795 4.863) 7.168 2.637 ( 2.484 2.082 -1.295) 3.490 2.751 ( -1.355 0.260 7.719) 7.841 2.842 ( 4.699 1.270 -2.895) 5.663 2.966 ( -0.616 -1.563 -1.250) 2.094 3.046 ( -3.411 -0.804 -0.634) 3.562 3.114 ( 0.890 -0.378 -0.886) 1.312 3.197 ( -1.773 -0.934 0.922) 2.206 3.273 ( -3.193 -0.319 1.797) 3.678 3.405 ( -3.653 -2.284 -0.444) 4.331 3.438 ( -0.300 -2.256 0.205) 2.285 3.544 ( -2.845 -3.349 0.235) 4.401 3.621 ( -2.632 -2.458 -0.412) 3.625 3.664 ( -4.176 -6.334 -1.944) 7.831 3.733 ( -1.660 -2.543 0.452) 3.070 3.843 ( -1.490 1.067 -1.692) 2.495 3.925 ( -0.466 -0.734 -0.477) 0.992 3.972 ( 0.578 1.691 1.805) 2.540 4.046 ( -0.531 -2.727 -1.983) 3.413 4.113 ( -2.712 -3.065 2.534) 4.814 4.388 ( 2.460 3.214 1.981) 4.506 4.454 ( 1.742 1.960 -1.311) 2.931 4.518 ( 2.432 1.472 -2.372) 3.702 4.625 ( 1.040 2.304 0.155) 2.533 4.740 ( 0.430 3.781 1.694) 4.165 4.770 ( 4.335 2.520 0.523) 5.042 4.876 ( 1.119 1.422 -0.900) 2.021 4.919 ( 3.186 0.554 -1.875) 3.738 5.038 ( 0.439 0.527 1.152) 1.340 5.140 ( 1.620 0.487 0.382) 1.734 5.266 ( -0.228 1.838 2.126) 2.820 5.560 ( -5.493 -6.021 -6.794) 10.610 ======================= Grid point 20 (15/78) ======================= q-point: (-0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 2.952 -3.005 -2.185) 4.746 1.440 ( 2.132 -0.299 -0.443) 2.198 1.485 ( 5.003 -0.092 2.371) 5.538 1.599 ( 2.144 4.227 0.942) 4.832 1.797 ( 2.085 -3.565 -1.409) 4.363 1.933 ( -0.373 2.156 2.789) 3.545 2.004 ( -1.101 1.455 -1.072) 2.117 2.136 ( -3.403 5.800 -2.617) 7.216 2.280 ( 0.029 0.926 -3.114) 3.249 2.409 ( 0.056 -1.476 -0.849) 1.704 2.607 ( 0.834 2.487 -2.374) 3.538 2.706 ( 3.574 -2.127 -2.767) 4.995 2.831 ( -0.927 -1.027 3.412) 3.682 2.875 ( 2.041 -2.736 -0.763) 3.497 2.952 ( 0.405 4.848 2.903) 5.666 3.017 ( -0.658 0.111 0.322) 0.741 3.120 ( 1.086 -1.712 -1.251) 2.382 3.148 ( -0.377 -5.054 -0.420) 5.086 3.267 ( -3.256 -2.128 1.196) 4.070 3.345 ( -1.672 -1.877 -0.070) 2.515 3.456 ( -4.893 0.136 1.552) 5.135 3.510 ( -2.080 -1.630 1.683) 3.134 3.565 ( -3.048 -3.045 -0.840) 4.389 3.613 ( -4.147 -0.770 2.473) 4.889 3.732 ( -2.211 -0.620 1.840) 2.943 3.839 ( -1.678 -0.501 0.992) 2.013 3.922 ( -1.085 -0.234 0.338) 1.160 3.990 ( 1.360 -0.733 1.066) 1.877 4.057 ( -1.081 0.793 3.586) 3.828 4.118 ( -1.479 -1.621 3.429) 4.071 4.416 ( 2.194 0.131 -2.300) 3.181 4.461 ( 1.685 2.587 -0.766) 3.181 4.535 ( 2.419 2.098 1.170) 3.409 4.656 ( -0.311 0.913 -0.122) 0.972 4.760 ( 1.201 -0.059 -2.495) 2.769 4.805 ( 3.999 2.596 -1.258) 4.930 4.867 ( 2.165 1.842 -1.947) 3.446 4.927 ( 3.078 2.887 -1.889) 4.624 5.058 ( 0.207 -1.104 1.874) 2.185 5.133 ( 4.783 -2.399 1.437) 5.541 5.326 ( -3.061 1.277 -3.421) 4.765 5.397 ( -4.603 -0.319 -3.372) 5.714 ======================= Grid point 21 (16/78) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 9.110 -8.086 -5.298) 13.283 1.294 ( 4.828 -9.430 -7.580) 13.027 1.548 ( 0.811 0.862 1.996) 2.321 1.665 ( 1.126 0.935 1.167) 1.872 1.695 ( 1.102 0.625 -3.110) 3.358 1.998 ( -1.490 0.972 0.521) 1.854 2.095 ( 0.323 1.430 3.481) 3.777 2.186 ( -3.299 3.126 2.000) 4.965 2.263 ( 1.627 1.167 -2.371) 3.103 2.391 ( 2.344 -0.840 -2.411) 3.466 2.541 ( 2.451 -5.306 -3.533) 6.830 2.609 ( 0.661 1.291 -2.014) 2.482 2.805 ( 0.156 -1.270 -3.354) 3.590 2.861 ( 0.335 0.457 1.791) 1.878 2.951 ( -1.731 -3.339 -1.403) 4.014 3.050 ( 0.903 3.198 -0.891) 3.440 3.096 ( -3.715 3.204 0.876) 4.984 3.147 ( 0.667 -2.348 1.252) 2.743 3.240 ( -0.773 -0.958 -0.563) 1.354 3.349 ( -2.274 0.894 0.590) 2.513 3.455 ( -4.246 -1.945 1.648) 4.953 3.520 ( -5.745 0.409 -0.867) 5.824 3.580 ( -2.379 0.827 3.787) 4.548 3.652 ( -3.663 0.381 1.629) 4.027 3.767 ( -0.373 1.514 2.580) 3.014 3.843 ( -1.958 -0.982 -0.175) 2.197 3.949 ( -0.449 -0.494 4.781) 4.827 4.021 ( -0.661 -1.117 5.287) 5.444 4.094 ( 2.575 0.933 1.550) 3.147 4.191 ( 0.213 -0.186 7.669) 7.674 4.388 ( 1.838 -0.300 -0.996) 2.112 4.469 ( 0.291 0.216 -0.955) 1.021 4.577 ( 3.819 0.718 0.191) 3.891 4.632 ( 0.947 0.428 -3.121) 3.289 4.709 ( 1.640 -1.912 -2.366) 3.456 4.808 ( 2.455 0.696 -1.329) 2.877 4.856 ( 1.787 1.538 -3.219) 3.990 4.933 ( 1.224 1.922 -2.238) 3.194 5.044 ( -2.430 -2.758 -0.690) 3.740 5.123 ( 2.924 -0.992 -0.101) 3.089 5.211 ( 0.606 -0.947 -4.509) 4.647 5.469 ( -4.229 5.976 0.565) 7.343 ======================= Grid point 22 (17/78) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 13.796 -9.676 -4.302) 17.391 1.020 ( 9.564 -13.233 -6.953) 17.746 1.543 ( 4.077 -5.960 -1.193) 7.319 1.646 ( -1.299 0.549 -2.792) 3.128 1.708 ( 1.595 0.116 0.306) 1.629 1.903 ( 5.255 -13.206 -2.777) 14.482 2.069 ( 0.876 1.309 0.651) 1.704 2.227 ( -4.003 1.561 -0.608) 4.339 2.299 ( -5.185 2.870 3.150) 6.712 2.388 ( 2.744 4.252 -0.273) 5.067 2.564 ( 1.388 2.700 2.211) 3.756 2.594 ( -0.629 -0.689 -0.101) 0.938 2.736 ( -0.629 -0.753 -3.635) 3.765 2.898 ( -0.430 2.846 -0.008) 2.878 2.954 ( -0.745 0.773 2.909) 3.101 3.065 ( -1.713 -0.241 -0.269) 1.750 3.096 ( -0.095 1.305 -2.491) 2.814 3.152 ( -2.292 2.057 -0.745) 3.168 3.249 ( -1.566 1.111 0.751) 2.062 3.352 ( -1.753 -1.106 -0.466) 2.125 3.473 ( -2.271 0.285 2.182) 3.162 3.530 ( -4.175 2.696 -0.506) 4.995 3.620 ( -0.846 1.777 -0.051) 1.969 3.665 ( -3.991 -0.401 0.869) 4.104 3.797 ( -1.378 -0.186 -2.593) 2.943 3.829 ( -1.344 1.264 0.515) 1.915 4.000 ( 1.540 -1.766 5.271) 5.769 4.100 ( 2.773 -0.546 1.839) 3.372 4.160 ( -1.587 0.730 9.032) 9.200 4.303 ( 1.043 0.275 7.109) 7.190 4.377 ( 1.224 -0.166 -0.024) 1.236 4.452 ( 1.110 -1.232 0.302) 1.685 4.534 ( 4.487 0.040 -4.017) 6.023 4.621 ( 2.890 0.195 -2.340) 3.724 4.655 ( -0.603 -2.050 0.409) 2.176 4.779 ( -0.437 -1.917 -1.877) 2.719 4.827 ( 1.001 -0.402 -1.839) 2.133 4.913 ( -0.595 2.601 -4.406) 5.151 4.993 ( -1.113 -1.453 -0.950) 2.062 5.099 ( -0.462 -0.346 -1.510) 1.616 5.191 ( 4.073 0.937 -0.396) 4.198 5.536 ( -4.314 3.878 -1.124) 5.909 ======================= Grid point 23 (18/78) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 12.924 -12.912 -0.000) 18.269 0.813 ( 17.682 -9.884 -0.000) 20.257 1.287 ( 18.221 -21.285 -0.000) 28.019 1.641 ( -0.425 0.761 0.000) 0.872 1.713 ( -0.383 0.578 0.000) 0.694 1.784 ( 1.497 -3.801 -0.000) 4.085 2.106 ( -1.354 1.836 0.000) 2.281 2.273 ( -5.148 4.593 0.000) 6.899 2.330 ( -8.369 -0.753 0.000) 8.403 2.452 ( 2.873 4.645 0.000) 5.461 2.590 ( -0.328 -0.288 0.000) 0.437 2.599 ( 2.579 -0.262 -0.000) 2.592 2.721 ( -1.392 2.924 0.000) 3.239 2.927 ( -1.464 0.446 0.000) 1.531 2.977 ( -2.445 -0.780 0.000) 2.566 3.067 ( -2.522 -1.944 0.000) 3.184 3.096 ( 1.873 3.701 0.000) 4.148 3.196 ( -0.508 4.957 0.000) 4.983 3.253 ( -2.718 -1.691 0.000) 3.202 3.332 ( -1.915 -0.662 0.000) 2.027 3.493 ( 1.278 0.461 -0.000) 1.358 3.560 ( -2.380 0.171 0.000) 2.386 3.621 ( 1.144 0.047 -0.000) 1.145 3.712 ( -1.302 6.546 0.000) 6.674 3.774 ( -2.284 0.672 0.000) 2.381 3.849 ( -2.827 1.490 0.000) 3.196 4.019 ( 1.569 -1.997 -0.000) 2.540 4.104 ( 1.585 1.656 0.000) 2.292 4.238 ( -1.388 -1.917 -0.000) 2.367 4.351 ( 0.358 0.816 0.000) 0.891 4.399 ( -0.688 -0.095 0.000) 0.695 4.449 ( 3.682 -1.079 -0.000) 3.837 4.516 ( 2.089 0.944 -0.000) 2.293 4.578 ( 2.614 -1.760 -0.000) 3.151 4.642 ( -0.940 -1.828 -0.000) 2.055 4.730 ( -0.908 -1.148 -0.000) 1.464 4.799 ( 1.788 -1.069 -0.000) 2.083 4.911 ( -0.494 1.938 0.000) 2.000 4.974 ( -1.100 -0.661 0.000) 1.283 5.080 ( -0.679 -0.343 0.000) 0.761 5.198 ( 2.804 -0.220 -0.000) 2.813 5.555 ( -4.073 1.624 0.000) 4.385 ======================= Grid point 24 (19/78) ======================= q-point: (-0.12 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 14.162 -10.588 7.748) 19.305 0.730 ( 16.248 -8.295 9.070) 20.374 1.169 ( 23.584 -10.253 17.091) 30.878 1.650 ( -0.324 -0.047 0.454) 0.560 1.715 ( -0.313 0.335 -1.108) 1.199 1.747 ( 1.619 -0.863 -0.420) 1.882 2.100 ( -2.839 -0.341 -2.383) 3.722 2.296 ( -7.416 -0.250 -2.236) 7.749 2.341 ( -1.777 5.235 -1.863) 5.834 2.477 ( -2.096 -0.814 -0.899) 2.421 2.584 ( 1.265 -1.534 -0.042) 1.988 2.607 ( 1.836 3.514 0.073) 3.965 2.780 ( -1.509 3.744 -0.026) 4.037 2.904 ( -2.776 -3.671 0.555) 4.636 2.964 ( -2.516 0.865 -1.302) 2.962 3.039 ( -0.540 -0.836 0.218) 1.019 3.129 ( 3.021 -0.449 -0.455) 3.088 3.223 ( -3.613 -1.782 0.877) 4.123 3.260 ( -0.531 2.342 -0.134) 2.405 3.332 ( -0.875 2.119 -0.779) 2.421 3.490 ( 2.465 -1.107 0.648) 2.779 3.548 ( -0.911 0.803 -0.360) 1.267 3.670 ( 0.328 1.220 3.626) 3.839 3.787 ( -0.341 0.630 -0.513) 0.881 3.802 ( -1.448 5.458 -1.004) 5.735 3.882 ( -1.842 2.432 1.135) 3.256 3.984 ( 0.271 0.629 -2.636) 2.723 4.132 ( -1.532 -1.773 -0.416) 2.380 4.161 ( 1.573 3.456 -8.372) 9.194 4.249 ( 1.282 -4.163 -8.312) 9.384 4.364 ( 2.015 -1.222 -4.152) 4.774 4.418 ( -1.590 0.176 -0.054) 1.601 4.526 ( 0.183 -2.868 -0.180) 2.879 4.542 ( 1.814 -1.591 1.644) 2.919 4.657 ( 2.208 0.628 2.522) 3.410 4.734 ( 1.682 -0.618 0.542) 1.872 4.796 ( 1.548 -0.895 0.828) 1.970 4.946 ( -1.568 0.094 0.827) 1.775 4.987 ( 0.449 0.501 2.202) 2.302 5.100 ( -0.364 0.027 2.373) 2.401 5.171 ( 0.387 -2.806 0.308) 2.850 5.644 ( -7.381 4.104 6.837) 10.865 ======================= Grid point 26 (20/78) ======================= q-point: ( 0.12 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 4.466 3.180 10.247) 11.622 1.349 ( 5.562 2.942 5.538) 8.382 1.468 ( -4.023 2.096 -3.332) 5.628 1.605 ( 1.249 2.144 0.136) 2.485 1.700 ( 1.821 0.193 0.920) 2.049 1.929 ( -5.475 0.564 -5.987) 8.133 2.057 ( 3.255 -0.143 0.105) 3.260 2.249 ( -0.505 -2.216 -5.270) 5.740 2.319 ( 2.417 -1.940 -2.241) 3.825 2.441 ( 1.338 -2.639 3.416) 4.519 2.597 ( 3.031 3.678 8.340) 9.606 2.660 ( 3.536 2.204 -0.964) 4.277 2.720 ( -1.962 -0.695 3.244) 3.854 2.859 ( 2.365 3.825 -3.635) 5.783 2.942 ( -5.049 0.471 -0.643) 5.112 3.037 ( -0.073 -2.854 0.719) 2.944 3.105 ( -1.486 1.156 -1.271) 2.271 3.165 ( -2.186 -0.284 0.638) 2.295 3.238 ( -0.882 -0.251 1.446) 1.712 3.379 ( -3.967 -1.940 -2.195) 4.931 3.463 ( -0.371 -0.252 0.393) 0.596 3.545 ( -1.899 -2.001 0.867) 2.892 3.621 ( -2.192 -2.292 -0.115) 3.174 3.693 ( -2.735 -5.034 0.549) 5.756 3.755 ( -0.088 -1.389 -1.104) 1.777 3.831 ( 0.476 -0.267 0.996) 1.136 3.910 ( -1.071 0.747 -1.387) 1.905 3.979 ( 1.111 0.159 0.446) 1.208 4.093 ( 0.621 -2.949 -0.678) 3.089 4.159 ( -1.350 -7.602 2.572) 8.138 4.369 ( 1.943 4.434 0.801) 4.907 4.438 ( 0.542 2.265 -2.024) 3.086 4.494 ( 0.363 4.060 -0.631) 4.125 4.642 ( 3.046 -0.227 -2.793) 4.138 4.710 ( 1.787 1.532 2.297) 3.289 4.802 ( 2.038 0.278 1.137) 2.350 4.864 ( 1.519 2.161 -0.746) 2.745 4.937 ( 0.416 1.954 0.313) 2.022 5.003 ( -1.620 3.253 -0.556) 3.676 5.087 ( -1.801 1.539 0.572) 2.437 5.338 ( 5.441 -2.823 2.756) 6.721 5.544 ( -6.049 -3.063 -6.090) 9.113 ======================= Grid point 27 (21/78) ======================= q-point: ( 0.25 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -0.777 1.244 0.042) 1.467 1.448 ( -0.363 4.054 0.638) 4.120 1.486 ( -0.330 2.576 0.826) 2.725 1.645 ( 4.756 0.896 1.291) 5.009 1.754 ( 1.767 3.849 2.204) 4.774 1.884 ( -5.374 3.928 -2.335) 7.054 2.040 ( 4.210 -4.901 -4.773) 8.033 2.094 ( -1.015 -2.474 -1.682) 3.159 2.292 ( 4.014 0.508 -0.288) 4.056 2.442 ( 0.705 -0.843 0.530) 1.220 2.608 ( 2.707 0.595 -3.787) 4.693 2.718 ( -0.073 3.290 -3.183) 4.578 2.791 ( -6.204 0.369 3.146) 6.965 2.880 ( -1.181 1.495 0.357) 1.939 2.937 ( -0.055 1.323 -1.508) 2.006 2.995 ( 2.478 -0.165 -1.338) 2.821 3.136 ( -2.151 0.818 2.477) 3.381 3.184 ( -2.024 -1.392 2.024) 3.184 3.256 ( -1.181 -3.707 2.182) 4.461 3.330 ( -2.711 -0.375 0.684) 2.821 3.453 ( -0.156 -2.053 -0.725) 2.183 3.494 ( -3.143 -4.743 -0.739) 5.738 3.572 ( -1.527 -3.504 -0.211) 3.828 3.650 ( 0.678 -4.865 3.125) 5.821 3.725 ( -1.469 -2.195 2.157) 3.410 3.837 ( -0.401 -1.817 2.391) 3.030 3.927 ( -0.138 -0.698 1.490) 1.651 3.991 ( -0.469 1.503 -0.022) 1.575 4.060 ( 1.124 -1.681 2.397) 3.136 4.129 ( -1.783 -3.164 4.776) 6.000 4.425 ( 0.711 2.049 -1.177) 2.467 4.436 ( 1.284 3.860 -2.908) 5.000 4.530 ( 1.432 1.799 0.557) 2.366 4.641 ( 0.818 1.596 0.796) 1.962 4.747 ( 1.139 3.292 -2.319) 4.184 4.815 ( 1.947 1.787 -1.716) 3.151 4.875 ( 2.363 2.428 -2.409) 4.157 4.935 ( 1.596 0.579 -1.254) 2.111 5.063 ( -0.160 0.727 1.296) 1.495 5.158 ( -1.700 5.632 3.091) 6.646 5.301 ( 2.365 -3.452 -2.334) 4.791 5.395 ( -2.041 -4.587 -5.623) 7.538 ======================= Grid point 28 (22/78) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 0.498 -1.322 -1.316) 1.931 1.438 ( 2.586 -1.640 -3.062) 4.331 1.534 ( 0.358 1.822 -0.087) 1.859 1.645 ( 1.258 2.854 -3.876) 4.975 1.744 ( 1.948 -4.269 -4.669) 6.620 1.937 ( -2.268 0.278 3.167) 3.905 2.015 ( -3.449 8.997 1.454) 9.744 2.106 ( 0.280 -0.833 4.440) 4.527 2.308 ( 5.959 1.534 0.311) 6.161 2.443 ( 3.519 -0.697 1.678) 3.961 2.581 ( 0.940 3.259 -3.806) 5.098 2.671 ( -0.999 -2.138 -5.082) 5.603 2.784 ( -1.177 -0.169 -3.821) 4.002 2.856 ( -3.155 0.450 -2.026) 3.777 2.946 ( -2.855 1.006 0.152) 3.031 3.015 ( -0.822 -1.792 -0.716) 2.098 3.079 ( 2.112 -4.105 -2.307) 5.161 3.172 ( -3.605 -2.145 -0.699) 4.253 3.226 ( -1.352 -0.744 1.126) 1.910 3.356 ( 2.016 -2.546 1.142) 3.442 3.413 ( -5.895 -0.711 -0.446) 5.955 3.441 ( -3.331 -2.758 2.554) 5.023 3.553 ( 0.348 -0.562 1.132) 1.311 3.650 ( -0.843 -2.552 3.382) 4.320 3.763 ( 0.804 0.496 3.885) 3.998 3.840 ( -1.346 -2.165 1.248) 2.838 3.951 ( -0.347 -0.798 5.931) 5.995 4.019 ( -1.421 -0.242 3.443) 3.733 4.110 ( 2.258 1.917 2.681) 3.995 4.202 ( 0.332 -0.609 8.523) 8.551 4.404 ( 0.523 0.337 -2.364) 2.445 4.458 ( 0.513 2.192 -0.673) 2.350 4.576 ( 0.784 2.204 1.130) 2.598 4.657 ( 1.649 -0.557 -0.752) 1.896 4.740 ( 1.027 1.597 -3.337) 3.839 4.806 ( 1.988 3.893 -4.591) 6.339 4.862 ( 3.158 2.462 -3.713) 5.460 4.926 ( 0.708 0.035 -1.888) 2.016 5.045 ( -3.593 -3.294 -1.265) 5.036 5.165 ( -0.200 -2.251 -5.951) 6.366 5.272 ( 4.593 -0.174 1.039) 4.713 5.338 ( -2.945 3.301 1.379) 4.633 ======================= Grid point 30 (23/78) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 7.185 -6.801 -1.819) 10.059 1.318 ( 9.986 -8.115 -3.461) 13.325 1.542 ( -2.718 2.656 -1.439) 4.064 1.628 ( 0.138 1.203 -3.150) 3.375 1.683 ( -1.919 2.137 -0.452) 2.907 1.999 ( -1.041 1.222 1.765) 2.386 2.082 ( -5.200 -0.131 2.691) 5.856 2.192 ( -0.793 0.806 2.390) 2.644 2.325 ( 7.287 -3.888 -2.055) 8.511 2.445 ( 8.215 -2.168 0.145) 8.497 2.543 ( 0.709 0.475 1.074) 1.372 2.596 ( 0.427 0.066 -0.816) 0.924 2.726 ( -0.549 2.524 -6.739) 7.217 2.856 ( -4.554 2.381 -1.170) 5.271 2.924 ( -2.744 -1.766 1.650) 3.657 2.979 ( -3.538 1.696 -0.336) 3.938 3.049 ( -4.484 -1.125 -2.618) 5.313 3.131 ( -1.189 -1.350 -0.845) 1.988 3.237 ( 2.486 1.406 -0.043) 2.857 3.353 ( -0.607 -0.499 0.326) 0.851 3.399 ( -4.362 2.050 0.014) 4.820 3.454 ( -4.120 -1.503 2.215) 4.913 3.576 ( 1.048 1.833 0.141) 2.117 3.652 ( -2.213 -2.154 1.417) 3.398 3.782 ( -0.489 -0.105 -1.491) 1.573 3.848 ( 1.126 -0.979 2.286) 2.730 4.044 ( 1.621 -0.488 6.626) 6.839 4.106 ( -1.758 -0.175 8.943) 9.116 4.160 ( 2.028 0.661 1.304) 2.500 4.313 ( 0.724 0.006 5.928) 5.972 4.385 ( 0.643 0.412 0.194) 0.788 4.479 ( 1.253 0.159 1.198) 1.741 4.577 ( 1.582 0.454 -4.173) 4.486 4.639 ( 2.025 0.655 -0.351) 2.157 4.694 ( 0.686 -1.416 -2.614) 3.051 4.802 ( 0.887 1.138 -4.013) 4.264 4.823 ( -0.133 -0.516 -4.429) 4.461 4.874 ( 0.800 2.203 -3.140) 3.918 4.986 ( -3.528 -1.877 -0.789) 4.074 5.100 ( -0.240 -0.529 -1.807) 1.898 5.254 ( 4.847 -0.897 -0.302) 4.939 5.428 ( -3.439 3.681 1.574) 5.278 ======================= Grid point 31 (24/78) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 10.860 -10.216 -0.000) 14.910 1.170 ( 14.318 -9.171 -0.000) 17.004 1.579 ( -3.007 1.691 0.000) 3.450 1.605 ( 2.739 -0.155 -0.000) 2.743 1.719 ( -0.807 2.170 0.000) 2.315 1.970 ( 4.049 -10.854 -0.000) 11.584 2.095 ( 4.195 -5.740 -0.000) 7.110 2.136 ( -5.999 2.824 0.000) 6.631 2.247 ( -2.119 -0.457 0.000) 2.168 2.465 ( 4.209 1.064 -0.000) 4.342 2.586 ( -0.471 0.166 0.000) 0.499 2.625 ( 2.043 3.024 0.000) 3.649 2.680 ( -0.059 0.692 0.000) 0.694 2.897 ( 0.109 2.552 0.000) 2.554 2.949 ( -9.559 -0.688 0.000) 9.583 2.977 ( -3.476 -0.453 0.000) 3.505 3.047 ( -2.477 6.545 0.000) 6.997 3.130 ( 1.394 2.508 0.000) 2.869 3.244 ( -0.349 -1.126 -0.000) 1.179 3.331 ( -1.782 -1.278 0.000) 2.193 3.468 ( -3.854 4.549 0.000) 5.962 3.476 ( 0.037 3.379 0.000) 3.379 3.612 ( -0.268 3.618 0.000) 3.628 3.637 ( -0.972 -1.169 -0.000) 1.520 3.761 ( -0.271 -0.205 0.000) 0.340 3.845 ( 1.859 -1.203 -0.000) 2.215 4.084 ( 1.538 -4.039 -0.000) 4.322 4.123 ( 1.131 -0.747 -0.000) 1.355 4.223 ( -1.031 1.575 0.000) 1.882 4.336 ( -0.692 0.451 0.000) 0.826 4.415 ( 1.472 -0.969 -0.000) 1.762 4.499 ( 2.179 0.692 -0.000) 2.286 4.542 ( 1.876 0.155 -0.000) 1.882 4.631 ( 1.879 -0.829 -0.000) 2.053 4.656 ( -0.371 -2.031 -0.000) 2.064 4.723 ( -1.980 -1.759 0.000) 2.648 4.818 ( 0.485 1.442 0.000) 1.521 4.888 ( 1.588 1.999 0.000) 2.554 4.955 ( -3.653 -1.696 0.000) 4.028 5.083 ( 0.310 -0.190 -0.000) 0.363 5.247 ( 3.839 -0.209 -0.000) 3.844 5.471 ( -4.540 1.456 0.000) 4.768 ======================= Grid point 32 (25/78) ======================= q-point: (-0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 12.723 -9.457 5.472) 16.770 1.069 ( 14.292 -9.275 4.592) 17.646 1.544 ( 6.672 -4.528 1.558) 8.212 1.650 ( -0.191 1.021 2.127) 2.367 1.741 ( 5.290 -0.673 2.508) 5.893 1.810 ( 3.018 -8.021 0.469) 8.583 2.070 ( -3.271 -0.741 0.236) 3.362 2.187 ( -3.837 3.237 -1.987) 5.399 2.237 ( -3.536 0.235 1.032) 3.691 2.467 ( -0.510 -0.034 -1.189) 1.294 2.595 ( 0.173 2.390 -0.851) 2.543 2.615 ( 2.175 1.100 -2.008) 3.158 2.738 ( 0.796 0.461 3.310) 3.435 2.883 ( -4.071 -1.641 -2.928) 5.276 2.924 ( -2.063 0.301 0.491) 2.142 3.000 ( -4.950 -0.009 2.001) 5.339 3.155 ( 2.433 3.716 1.649) 4.738 3.181 ( -1.804 2.910 -0.600) 3.476 3.224 ( -1.540 -0.220 1.631) 2.254 3.323 ( 0.811 0.087 -0.963) 1.262 3.504 ( 1.212 2.568 -1.628) 3.274 3.514 ( -2.543 2.458 -1.652) 3.904 3.631 ( -1.567 2.769 0.858) 3.295 3.695 ( 0.254 6.642 -0.463) 6.663 3.782 ( -0.042 -0.207 1.507) 1.522 3.840 ( 0.250 0.890 0.802) 1.223 3.991 ( 0.419 -1.063 -4.339) 4.487 4.126 ( -0.265 -0.542 -0.818) 1.016 4.149 ( 0.535 0.912 -9.250) 9.311 4.307 ( 0.651 -1.620 -7.170) 7.380 4.371 ( -0.450 -1.025 -0.104) 1.124 4.449 ( 1.190 -2.004 -3.295) 4.036 4.561 ( 0.495 -1.635 1.900) 2.555 4.615 ( 1.719 -4.056 1.139) 4.550 4.670 ( 1.890 1.099 3.450) 4.084 4.734 ( -2.131 -1.049 2.535) 3.474 4.840 ( 1.822 -1.006 1.507) 2.569 4.929 ( -0.596 -0.096 0.852) 1.044 4.971 ( -1.075 1.757 4.686) 5.119 5.099 ( 0.546 0.153 2.609) 2.669 5.223 ( 1.550 -2.962 -1.061) 3.508 5.505 ( -6.042 3.122 1.652) 6.998 ======================= Grid point 33 (26/78) ======================= q-point: (-0.12 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 11.715 -8.646 9.036) 17.136 1.080 ( 13.727 -4.003 9.897) 17.390 1.529 ( 3.103 -1.881 1.785) 4.044 1.647 ( -0.634 -0.933 -2.402) 2.653 1.724 ( 0.983 -3.181 0.590) 3.381 1.862 ( 7.923 1.916 10.767) 13.505 2.062 ( -1.085 -0.605 0.543) 1.356 2.154 ( -2.382 -1.256 -2.248) 3.508 2.298 ( -1.976 4.360 0.093) 4.788 2.427 ( -2.515 -1.577 -1.701) 3.422 2.608 ( 0.837 0.379 0.261) 0.956 2.629 ( 0.614 1.406 -0.228) 1.551 2.745 ( 1.047 -0.179 -3.111) 3.288 2.839 ( -4.313 0.044 -0.406) 4.332 2.938 ( -2.036 -0.643 1.396) 2.551 3.040 ( -1.078 1.782 1.682) 2.677 3.160 ( 1.127 -1.454 -1.844) 2.605 3.180 ( -3.091 -1.968 0.950) 3.785 3.263 ( 1.229 0.412 0.263) 1.323 3.318 ( 0.071 2.510 -0.446) 2.550 3.506 ( -1.864 -0.221 -0.545) 1.955 3.536 ( 1.523 3.680 -0.546) 4.020 3.682 ( -2.387 1.479 -1.574) 3.219 3.749 ( 0.209 3.826 -2.000) 4.322 3.777 ( -0.348 2.349 -2.626) 3.541 3.895 ( -1.243 1.624 1.910) 2.799 3.950 ( 0.224 -0.188 -0.829) 0.879 4.008 ( 0.543 0.550 -10.044) 10.074 4.128 ( -0.805 0.919 -0.989) 1.573 4.194 ( 1.266 0.852 -3.500) 3.818 4.339 ( 1.010 -2.765 -0.785) 3.047 4.410 ( -0.480 -0.758 0.210) 0.921 4.519 ( 0.205 -3.882 -0.563) 3.928 4.604 ( 1.615 -2.120 2.824) 3.883 4.729 ( 0.847 0.327 2.137) 2.322 4.750 ( 0.814 0.773 1.429) 1.817 4.842 ( 2.203 -2.659 2.034) 4.007 4.920 ( -1.468 -0.599 -0.940) 1.843 5.026 ( 1.586 0.003 0.113) 1.590 5.113 ( -0.401 -2.746 -0.960) 2.937 5.213 ( 0.921 0.416 5.883) 5.969 5.592 ( -8.247 4.011 1.833) 9.352 ======================= Grid point 36 (27/78) ======================= q-point: ( 0.12 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( -8.001 5.738 -7.515) 12.386 1.330 ( -6.073 1.418 -2.880) 6.869 1.481 ( 2.972 2.426 3.871) 5.450 1.625 ( -1.431 1.182 1.272) 2.250 1.747 ( -1.473 4.261 -0.677) 4.559 1.863 ( 7.245 -2.354 2.555) 8.035 2.084 ( -2.516 -0.858 -2.810) 3.868 2.187 ( 5.235 -4.159 -2.565) 7.161 2.362 ( 3.665 -0.782 0.462) 3.776 2.414 ( -6.974 0.445 -4.207) 8.157 2.619 ( -2.361 0.797 -3.115) 3.989 2.645 ( 1.541 3.025 -3.216) 4.676 2.731 ( -3.027 -0.903 2.831) 4.242 2.832 ( -2.746 -0.105 -0.293) 2.763 2.916 ( 2.383 2.102 0.928) 3.311 3.053 ( 1.084 -1.058 -1.738) 2.305 3.101 ( 0.377 -0.785 3.454) 3.562 3.175 ( 0.649 1.929 0.334) 2.062 3.274 ( -0.118 1.167 2.350) 2.626 3.319 ( -0.657 -2.618 -0.430) 2.733 3.458 ( 0.485 -0.344 1.135) 1.281 3.552 ( -0.342 -4.388 -0.071) 4.402 3.604 ( 0.723 -1.237 2.568) 2.941 3.722 ( -0.889 -4.609 4.491) 6.496 3.747 ( -0.158 -2.533 0.467) 2.581 3.869 ( 1.336 -1.367 1.844) 2.656 3.906 ( -0.403 2.645 3.055) 4.061 3.982 ( -0.214 -0.596 -1.117) 1.284 4.103 ( 0.736 -1.873 0.760) 2.151 4.172 ( -1.760 -6.871 2.615) 7.559 4.367 ( 0.254 5.778 -2.676) 6.372 4.415 ( -0.210 0.814 -0.943) 1.264 4.507 ( 0.419 3.501 1.029) 3.674 4.642 ( 0.979 0.620 -1.614) 1.986 4.737 ( 1.564 0.671 -1.668) 2.383 4.800 ( -1.112 -0.016 -1.563) 1.918 4.873 ( 1.627 2.688 -0.612) 3.201 4.922 ( -2.586 1.531 -1.218) 3.242 5.014 ( 0.089 3.902 3.258) 5.085 5.085 ( -0.216 1.198 1.403) 1.857 5.344 ( -3.013 -2.243 -7.281) 8.192 5.488 ( 6.401 -3.569 0.893) 7.383 ======================= Grid point 37 (28/78) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( -8.040 5.919 -4.920) 11.130 1.317 ( -10.259 5.958 -5.143) 12.931 1.546 ( 2.074 0.825 1.556) 2.721 1.657 ( 0.171 0.107 -1.036) 1.055 1.804 ( -0.610 4.159 -0.682) 4.259 1.859 ( 3.079 0.682 -1.074) 3.332 2.008 ( 2.646 -1.752 -0.058) 3.174 2.138 ( 1.200 -3.833 2.883) 4.944 2.339 ( -2.739 3.157 -4.591) 6.209 2.428 ( -1.088 3.706 -0.370) 3.880 2.559 ( 1.689 -1.594 -2.062) 3.106 2.636 ( -1.299 -0.655 -0.816) 1.668 2.770 ( 0.952 1.807 0.307) 2.066 2.828 ( -1.579 0.517 -1.051) 1.966 2.935 ( -0.551 0.327 -0.519) 0.824 2.999 ( 0.518 -0.963 -2.576) 2.799 3.129 ( 1.372 0.290 1.462) 2.026 3.201 ( -0.471 -2.821 -1.040) 3.044 3.245 ( -0.226 -2.999 -0.968) 3.160 3.330 ( -2.991 0.418 1.380) 3.320 3.455 ( 1.861 -3.248 1.699) 4.111 3.486 ( 0.122 -5.022 1.430) 5.223 3.598 ( 2.051 -3.831 1.620) 4.638 3.691 ( -0.954 -5.209 1.951) 5.643 3.764 ( 0.441 0.567 3.500) 3.573 3.861 ( -0.402 -2.377 0.048) 2.411 3.958 ( -0.243 -0.146 1.210) 1.242 4.002 ( -1.402 -1.187 8.008) 8.216 4.110 ( 1.455 1.221 1.965) 2.733 4.206 ( -0.740 -0.176 7.869) 7.906 4.391 ( -1.294 1.280 -1.771) 2.539 4.426 ( 0.919 3.101 -0.216) 3.242 4.560 ( 0.757 2.121 0.751) 2.374 4.661 ( -0.406 2.899 -0.163) 2.932 4.717 ( 1.497 1.152 -3.556) 4.026 4.771 ( -0.541 2.313 -4.474) 5.065 4.876 ( 2.577 1.834 -3.543) 4.749 4.926 ( -0.900 0.575 0.293) 1.107 5.041 ( -2.045 -1.807 -2.021) 3.396 5.172 ( -2.320 1.732 -3.025) 4.187 5.214 ( -0.097 1.844 -0.782) 2.005 5.429 ( 6.576 -4.428 -0.464) 7.942 ======================= Grid point 38 (29/78) ======================= q-point: ( 0.38 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -7.319 5.383 -1.884) 9.278 1.352 ( -8.540 6.305 -2.880) 10.999 1.543 ( 2.532 -2.158 -1.571) 3.679 1.614 ( 3.828 0.137 -1.789) 4.228 1.718 ( 0.769 -5.634 -2.999) 6.428 1.960 ( 0.281 4.816 2.316) 5.351 2.042 ( 1.872 -0.052 3.212) 3.719 2.162 ( -1.201 2.258 2.990) 3.935 2.334 ( -5.427 6.311 -5.367) 9.904 2.476 ( -1.035 3.632 0.696) 3.840 2.547 ( 3.470 0.184 1.359) 3.731 2.614 ( -1.127 -2.241 0.472) 2.553 2.760 ( -1.405 -0.906 -4.104) 4.431 2.794 ( 7.282 -1.631 -2.265) 7.798 2.932 ( -1.963 -0.499 0.983) 2.252 2.973 ( -2.294 -0.669 -0.566) 2.456 3.039 ( 0.526 -8.076 -3.285) 8.734 3.149 ( 0.445 -1.926 -0.027) 1.977 3.241 ( 0.799 3.158 -0.586) 3.310 3.320 ( -1.263 -1.133 -0.776) 1.866 3.411 ( 2.863 -3.541 0.470) 4.578 3.473 ( -1.646 -5.238 3.573) 6.550 3.582 ( 1.701 0.184 0.722) 1.858 3.655 ( -2.091 -2.753 0.727) 3.532 3.780 ( -0.189 -0.352 -1.802) 1.845 3.856 ( -1.023 0.119 2.041) 2.287 4.026 ( -0.257 3.007 5.955) 6.676 4.114 ( -0.126 -1.885 8.810) 9.010 4.160 ( 0.568 1.756 1.537) 2.401 4.319 ( -0.090 -0.084 5.114) 5.116 4.386 ( 0.190 0.742 1.451) 1.641 4.478 ( 0.383 1.474 2.221) 2.693 4.578 ( 0.446 1.004 -2.216) 2.473 4.665 ( 1.607 -0.282 -2.201) 2.740 4.684 ( -2.240 1.245 -2.681) 3.709 4.750 ( 0.486 4.305 -4.826) 6.486 4.851 ( 0.386 -0.356 -2.688) 2.739 4.905 ( 4.228 -0.957 -4.636) 6.347 4.952 ( -4.201 -1.604 -1.191) 4.652 5.103 ( -0.553 -0.529 -2.033) 2.172 5.290 ( -2.233 1.564 0.001) 2.726 5.394 ( 4.975 -0.420 1.685) 5.269 ======================= Grid point 39 (30/78) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( 0.000 -0.000 -0.000) 0.000 1.376 ( 0.000 -0.000 -0.000) 0.000 1.500 ( 0.000 -0.000 -0.000) 0.000 1.627 ( -0.000 -0.000 -0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 2.005 ( 0.000 -0.000 -0.000) 0.000 2.063 ( -0.000 -0.000 -0.000) 0.000 2.214 ( 0.000 -0.000 -0.000) 0.000 2.364 ( 0.000 -0.000 -0.000) 0.000 2.553 ( -0.000 0.000 0.000) 0.000 2.559 ( 0.000 -0.000 -0.000) 0.000 2.593 ( 0.000 -0.000 -0.000) 0.000 2.658 ( -0.000 0.000 0.000) 0.000 2.759 ( 0.000 -0.000 -0.000) 0.000 2.940 ( -0.000 0.000 0.000) 0.000 2.943 ( 0.000 -0.000 -0.000) 0.000 2.981 ( 0.000 -0.000 -0.000) 0.000 3.123 ( 0.000 -0.000 -0.000) 0.000 3.273 ( 0.000 -0.000 -0.000) 0.000 3.300 ( 0.000 -0.000 -0.000) 0.000 3.404 ( 0.000 0.000 -0.000) 0.000 3.439 ( -0.000 -0.000 -0.000) 0.000 3.596 ( 0.000 -0.000 -0.000) 0.000 3.637 ( 0.000 -0.000 -0.000) 0.000 3.762 ( 0.000 -0.000 -0.000) 0.000 3.874 ( 0.000 -0.000 -0.000) 0.000 4.138 ( 0.000 -0.000 -0.000) 0.000 4.160 ( 0.000 -0.000 -0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.328 ( 0.000 -0.000 -0.000) 0.000 4.440 ( 0.000 -0.000 -0.000) 0.000 4.504 ( 0.000 -0.000 -0.000) 0.000 4.549 ( 0.000 -0.000 -0.000) 0.000 4.653 ( 0.000 -0.000 -0.000) 0.000 4.666 ( -0.000 -0.000 -0.000) 0.000 4.737 ( 0.000 0.000 -0.000) 0.000 4.795 ( 0.000 -0.000 -0.000) 0.000 4.889 ( -0.000 -0.000 -0.000) 0.000 4.937 ( 0.000 -0.000 -0.000) 0.000 5.087 ( 0.000 -0.000 -0.000) 0.000 5.288 ( 0.000 -0.000 -0.000) 0.000 5.417 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 78 (31/78) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 7.612 12.817 9.994) 17.947 0.977 ( 11.008 9.707 10.698) 18.162 1.510 ( 4.758 4.851 5.625) 8.821 1.666 ( 0.379 -0.331 -1.096) 1.206 1.733 ( -0.418 3.604 2.677) 4.508 1.809 ( 9.374 3.066 8.643) 13.114 2.070 ( 0.388 1.983 -0.851) 2.193 2.230 ( -1.114 -6.445 -3.711) 7.520 2.277 ( -2.162 -1.619 -2.799) 3.889 2.456 ( -2.632 -1.407 0.090) 2.986 2.553 ( -1.186 1.374 -2.712) 3.264 2.601 ( -0.658 0.632 2.396) 2.564 2.750 ( 0.335 0.025 -1.208) 1.254 2.905 ( -0.091 -3.761 -1.705) 4.130 2.957 ( -1.243 -1.345 0.982) 2.078 3.045 ( 0.957 0.891 -1.030) 1.664 3.141 ( -0.176 1.885 1.094) 2.187 3.202 ( -2.546 -0.559 0.312) 2.625 3.257 ( -1.556 -1.118 -0.213) 1.928 3.336 ( 2.266 -3.020 1.472) 4.052 3.468 ( -3.154 -0.799 -1.562) 3.609 3.549 ( 0.288 -2.523 0.195) 2.547 3.646 ( -4.925 -0.228 -0.981) 5.027 3.706 ( -3.765 -3.160 -0.038) 4.915 3.793 ( 1.015 -2.050 -2.020) 3.051 3.881 ( -3.474 -0.949 1.893) 4.068 3.942 ( -0.380 -0.194 -1.579) 1.636 3.993 ( 0.109 -0.539 -7.715) 7.734 4.114 ( -0.887 0.720 -1.847) 2.172 4.186 ( 0.227 -0.007 -7.485) 7.489 4.352 ( 2.070 1.793 -0.494) 2.783 4.436 ( 1.940 -0.051 1.075) 2.219 4.558 ( 1.877 2.577 0.529) 3.232 4.617 ( 3.406 0.327 1.001) 3.565 4.668 ( -1.067 4.019 2.505) 4.854 4.760 ( 2.341 0.813 0.022) 2.478 4.841 ( 1.847 2.245 2.466) 3.812 4.963 ( 1.283 -1.019 0.117) 1.643 5.004 ( -0.424 0.402 1.693) 1.791 5.125 ( -0.299 0.798 1.242) 1.506 5.204 ( 0.659 1.348 1.324) 2.001 5.633 ( -6.244 -7.510 1.865) 9.943 ======================= Grid point 79 (32/78) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 6.375 6.684 8.449) 12.518 1.257 ( 5.864 10.097 7.570) 13.916 1.541 ( 0.874 -0.828 -1.625) 2.023 1.630 ( 2.467 0.755 -2.593) 3.658 1.780 ( 3.717 3.016 0.167) 4.790 1.928 ( -1.518 -2.596 0.380) 3.031 2.064 ( 0.345 -4.732 -1.338) 4.930 2.170 ( -5.066 -2.401 3.628) 6.677 2.326 ( 2.045 6.677 3.726) 7.915 2.403 ( 1.356 -0.163 -2.828) 3.140 2.591 ( -0.508 2.133 3.384) 4.033 2.638 ( -0.890 1.046 3.058) 3.352 2.733 ( 3.313 1.970 -2.068) 4.375 2.848 ( 1.973 -2.250 0.298) 3.007 2.954 ( -0.357 -1.179 0.826) 1.483 3.047 ( -0.050 0.374 0.029) 0.379 3.118 ( -0.327 -2.586 -1.851) 3.197 3.197 ( -0.764 -0.260 -1.326) 1.552 3.262 ( -3.105 0.368 -0.113) 3.129 3.328 ( 2.236 -2.795 3.373) 4.918 3.441 ( -5.462 0.018 -1.398) 5.638 3.507 ( -1.337 -2.931 -0.393) 3.246 3.604 ( -3.731 -3.857 -2.777) 6.042 3.644 ( -5.150 0.129 -3.069) 5.996 3.724 ( -0.620 -1.443 -2.974) 3.363 3.873 ( -2.605 -1.939 -1.353) 3.518 3.912 ( -1.350 0.424 -0.370) 1.463 3.968 ( 0.882 0.879 1.423) 1.891 4.078 ( -2.940 -0.402 -3.827) 4.843 4.097 ( -0.693 0.346 -4.676) 4.740 4.395 ( 2.062 2.260 2.268) 3.809 4.456 ( 3.098 -0.206 2.065) 3.728 4.553 ( 2.404 -0.247 -1.396) 2.791 4.648 ( 0.470 1.124 -0.318) 1.259 4.754 ( 0.433 1.956 2.328) 3.071 4.798 ( 4.237 2.824 2.103) 5.509 4.898 ( 0.978 1.668 -0.146) 1.939 4.942 ( 3.288 -0.899 1.291) 3.645 5.039 ( 1.623 1.780 0.576) 2.476 5.124 ( 2.127 -0.886 -1.786) 2.915 5.266 ( -2.408 2.684 4.312) 5.621 5.523 ( -5.577 -7.645 -1.922) 9.656 ======================= Grid point 80 (33/78) ======================= q-point: (-0.62 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 2.733 -1.337 -2.421) 3.888 1.431 ( 5.714 2.606 2.613) 6.802 1.477 ( 2.976 -1.080 -1.619) 3.556 1.643 ( 3.209 2.147 -0.236) 3.868 1.765 ( 2.900 -4.589 -3.507) 6.463 1.900 ( 2.545 1.582 5.728) 6.465 2.046 ( -4.014 1.504 -1.994) 4.728 2.184 ( -6.226 -1.026 3.681) 7.305 2.330 ( -0.002 0.071 -0.347) 0.354 2.402 ( -1.237 -0.073 -3.084) 3.324 2.639 ( -2.588 1.289 0.021) 2.892 2.713 ( 3.233 -0.604 -0.865) 3.401 2.767 ( 5.527 -2.267 0.251) 5.979 2.871 ( 2.150 4.126 3.887) 6.063 2.953 ( 2.990 -0.221 2.284) 3.769 3.016 ( -1.938 -1.378 -3.657) 4.362 3.091 ( 0.730 -0.108 0.814) 1.099 3.169 ( 1.202 -0.204 -1.762) 2.143 3.230 ( -3.209 -1.647 -1.305) 3.836 3.320 ( -0.986 -0.737 1.582) 2.004 3.453 ( -2.775 2.300 1.144) 3.781 3.482 ( -2.666 -0.844 -0.353) 2.818 3.568 ( -3.567 0.595 1.206) 3.812 3.586 ( -4.817 0.136 -3.505) 5.958 3.705 ( -3.657 0.474 1.219) 3.884 3.846 ( -1.209 -1.291 -0.305) 1.795 3.913 ( 0.700 0.099 0.378) 0.802 3.988 ( -1.030 0.056 -1.020) 1.451 4.033 ( -3.221 1.028 -0.465) 3.413 4.073 ( -2.568 -0.346 0.402) 2.622 4.435 ( 2.451 -0.335 -0.589) 2.543 4.479 ( 3.415 0.175 1.348) 3.676 4.542 ( 2.116 0.374 0.540) 2.216 4.648 ( -1.840 -0.671 0.610) 2.051 4.771 ( 3.237 -1.076 -0.926) 3.535 4.845 ( 4.244 0.259 0.041) 4.252 4.894 ( 1.361 0.711 -0.432) 1.595 4.983 ( 1.611 0.244 2.506) 2.989 5.045 ( 5.482 0.398 -3.394) 6.460 5.089 ( 1.777 0.270 0.468) 1.857 5.351 ( -4.167 -2.346 -0.941) 4.874 5.421 ( -5.147 1.718 1.564) 5.647 ======================= Grid point 82 (34/78) ======================= q-point: (-0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 8.814 -5.497 -8.712) 13.557 1.280 ( 4.834 -9.881 -9.514) 14.544 1.533 ( 1.276 1.037 1.787) 2.429 1.647 ( 1.203 -0.843 1.532) 2.122 1.730 ( 4.345 1.054 0.061) 4.471 1.968 ( -1.845 -2.453 1.680) 3.499 2.103 ( -0.443 5.408 3.367) 6.386 2.188 ( -5.159 -1.688 -1.609) 5.661 2.304 ( 1.330 -3.804 -7.060) 8.129 2.401 ( -0.389 1.843 4.593) 4.964 2.546 ( 4.325 -2.518 -6.318) 8.060 2.649 ( -0.415 -0.646 -3.366) 3.453 2.740 ( 1.534 -2.589 3.184) 4.381 2.904 ( -0.642 0.171 -1.819) 1.936 2.957 ( -2.062 -0.221 -0.841) 2.237 3.024 ( 2.808 0.460 3.241) 4.312 3.141 ( 0.589 1.143 0.449) 1.362 3.155 ( -1.074 3.820 0.177) 3.972 3.231 ( -0.069 0.516 0.547) 0.755 3.365 ( -2.166 2.460 0.577) 3.328 3.433 ( -3.657 -1.393 -1.579) 4.219 3.527 ( -2.229 1.709 2.705) 3.900 3.566 ( -1.774 3.744 -0.456) 4.168 3.651 ( -6.141 2.666 3.259) 7.446 3.749 ( -2.300 0.919 2.866) 3.788 3.833 ( 0.434 1.226 0.439) 1.373 3.925 ( -2.892 0.367 0.542) 2.966 3.973 ( 0.623 -0.716 -0.276) 0.989 4.067 ( -1.096 0.848 2.745) 3.075 4.098 ( -1.423 -0.262 4.154) 4.399 4.390 ( 2.589 -1.891 -1.845) 3.699 4.479 ( 1.204 -1.196 -0.882) 1.913 4.565 ( 2.545 -0.320 1.638) 3.043 4.646 ( -1.184 -1.035 0.493) 1.648 4.718 ( 4.340 -1.620 -3.061) 5.553 4.810 ( 3.079 -2.989 -1.357) 4.500 4.888 ( 1.674 -0.812 -1.041) 2.132 4.982 ( 3.376 -1.379 -0.256) 3.656 5.021 ( -0.290 0.105 -0.778) 0.837 5.119 ( 2.379 1.783 0.187) 2.979 5.252 ( -1.685 -2.376 -3.574) 4.610 5.538 ( -6.082 6.399 2.347) 9.135 ======================= Grid point 85 (35/78) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 17.454 -5.386 -0.000) 18.266 0.553 ( 19.408 0.045 -0.000) 19.408 0.981 ( 33.186 2.243 -0.000) 33.262 1.647 ( -0.687 -0.192 0.000) 0.713 1.727 ( 0.127 -0.235 -0.000) 0.267 1.751 ( 1.468 0.890 -0.000) 1.717 2.113 ( -5.134 -0.210 0.000) 5.138 2.307 ( -5.419 0.544 0.000) 5.447 2.437 ( -2.897 4.027 0.000) 4.961 2.466 ( -2.457 -1.979 0.000) 3.155 2.540 ( 1.033 -2.558 -0.000) 2.758 2.652 ( 1.677 2.020 0.000) 2.626 2.804 ( -2.509 -6.877 -0.000) 7.320 2.857 ( -1.159 5.227 0.000) 5.354 2.998 ( -2.344 1.755 0.000) 2.928 3.027 ( -0.170 -0.243 -0.000) 0.296 3.122 ( 0.427 -2.018 -0.000) 2.063 3.193 ( -2.919 -0.239 0.000) 2.929 3.280 ( -0.975 0.097 0.000) 0.980 3.381 ( 1.075 1.982 0.000) 2.255 3.471 ( 1.766 0.275 -0.000) 1.788 3.566 ( 1.294 1.535 0.000) 2.008 3.643 ( 1.731 0.016 -0.000) 1.731 3.751 ( -1.950 -4.204 -0.000) 4.635 3.888 ( 0.200 2.778 0.000) 2.786 3.924 ( -1.143 2.378 0.000) 2.638 4.000 ( 0.915 -3.644 -0.000) 3.757 4.070 ( -3.557 -2.506 0.000) 4.351 4.235 ( 0.729 2.698 0.000) 2.794 4.355 ( 2.009 -2.331 -0.000) 3.078 4.366 ( -1.285 -0.245 0.000) 1.308 4.432 ( -3.690 1.440 0.000) 3.961 4.489 ( -0.056 -2.209 -0.000) 2.210 4.544 ( 1.108 0.098 -0.000) 1.113 4.643 ( 2.739 1.111 -0.000) 2.956 4.725 ( 2.233 0.588 -0.000) 2.309 4.782 ( 2.066 -0.342 -0.000) 2.094 4.939 ( -2.129 -0.500 0.000) 2.187 4.961 ( -0.258 0.415 0.000) 0.489 5.085 ( -0.604 1.309 0.000) 1.442 5.130 ( -0.201 -1.412 -0.000) 1.426 5.609 ( -2.699 1.135 0.000) 2.928 ======================= Grid point 88 (36/78) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 1.523 2.215 2.267) 3.517 1.454 ( 5.418 4.386 5.029) 8.596 1.523 ( -0.165 0.409 -1.747) 1.802 1.663 ( 5.946 3.221 0.111) 6.764 1.820 ( -0.426 7.239 0.857) 7.302 1.894 ( -0.154 -4.364 -1.985) 4.797 2.038 ( -0.561 -4.788 -0.790) 4.885 2.103 ( -4.950 -1.407 -2.794) 5.855 2.328 ( 1.519 1.022 -1.982) 2.698 2.405 ( -0.209 0.333 1.341) 1.398 2.608 ( -2.055 -3.065 0.353) 3.707 2.738 ( 1.480 1.956 1.358) 2.804 2.805 ( 4.676 6.768 6.000) 10.182 2.900 ( 3.622 -1.263 -1.017) 3.968 2.966 ( 0.054 1.046 0.163) 1.060 3.004 ( -0.821 0.648 -1.176) 1.574 3.122 ( -1.166 -1.736 0.326) 2.117 3.168 ( -1.319 -0.274 1.825) 2.268 3.201 ( -1.454 -1.006 -3.217) 3.671 3.335 ( -3.140 0.577 -1.203) 3.412 3.397 ( -1.268 -5.152 1.521) 5.520 3.485 ( -0.618 -0.834 -2.430) 2.643 3.516 ( -3.892 -4.434 0.472) 5.918 3.568 ( -1.961 -1.454 0.418) 2.477 3.677 ( -1.392 -1.869 -0.554) 2.396 3.826 ( -1.708 -0.753 -1.214) 2.227 3.920 ( 0.350 0.229 0.838) 0.937 3.973 ( -1.165 -1.587 1.122) 2.266 4.020 ( 0.478 0.257 -1.027) 1.161 4.058 ( -1.148 -0.958 0.949) 1.771 4.453 ( 1.687 1.844 1.127) 2.742 4.507 ( 2.006 1.844 -0.391) 2.752 4.551 ( 0.585 0.325 -1.261) 1.428 4.632 ( -1.163 -0.607 0.302) 1.346 4.803 ( 2.274 2.709 0.616) 3.590 4.869 ( 2.707 3.610 -0.475) 4.537 4.911 ( 2.333 0.689 0.009) 2.433 4.981 ( 0.376 0.642 -0.513) 0.903 5.075 ( 2.859 2.990 -1.643) 4.451 5.147 ( 0.648 -0.939 3.382) 3.569 5.280 ( -1.071 1.328 2.017) 2.642 5.398 ( -5.057 -6.106 -4.526) 9.129 ======================= Grid point 89 (37/78) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 3.175 -2.361 -3.039) 4.989 1.450 ( 4.574 -3.965 -4.583) 7.593 1.541 ( 1.461 0.839 1.649) 2.358 1.700 ( 4.971 -0.321 -1.128) 5.107 1.784 ( 4.379 -0.776 -3.504) 5.662 1.933 ( -5.192 3.929 0.732) 6.552 2.013 ( -3.691 -1.427 3.824) 5.503 2.102 ( -4.434 2.867 1.019) 5.378 2.343 ( 3.707 1.294 -1.791) 4.315 2.396 ( 1.035 -0.385 2.556) 2.784 2.600 ( -3.111 -0.715 0.706) 3.269 2.718 ( 5.239 -3.098 -6.542) 8.935 2.806 ( 1.044 -2.223 -0.573) 2.522 2.907 ( 1.162 0.450 -4.845) 5.003 2.950 ( 0.047 -1.709 0.226) 1.725 3.041 ( -1.769 1.109 -2.311) 3.115 3.083 ( 0.968 1.771 2.581) 3.276 3.134 ( -3.626 -1.651 -1.970) 4.445 3.220 ( 1.563 1.924 2.011) 3.192 3.331 ( 1.526 -0.281 0.668) 1.689 3.370 ( -5.926 -0.362 0.248) 5.942 3.463 ( -6.155 1.956 -1.869) 6.723 3.522 ( 1.018 -0.239 2.309) 2.535 3.573 ( -1.712 -0.079 4.600) 4.909 3.710 ( -1.125 0.696 4.529) 4.718 3.808 ( -1.881 0.286 -0.037) 1.903 3.896 ( -0.833 -0.550 -0.561) 1.145 3.997 ( 1.003 -0.820 0.447) 1.370 4.057 ( -0.356 0.459 6.798) 6.823 4.091 ( -0.286 -0.409 4.607) 4.634 4.440 ( 1.564 -0.737 -2.800) 3.291 4.499 ( 0.846 0.301 -2.294) 2.463 4.579 ( 0.508 0.971 1.920) 2.211 4.637 ( -0.869 -0.438 1.516) 1.801 4.794 ( 3.550 -0.535 -3.049) 4.710 4.889 ( 3.520 0.333 -2.208) 4.169 4.910 ( 1.937 0.291 -0.128) 1.963 4.998 ( -1.719 1.424 -0.615) 2.315 5.024 ( 0.554 -0.647 -5.789) 5.851 5.171 ( 4.905 -2.073 1.648) 5.574 5.261 ( -1.366 -2.448 -2.973) 4.086 5.374 ( -5.969 4.851 2.176) 7.993 ======================= Grid point 90 (38/78) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 8.169 -6.103 -5.434) 11.554 1.267 ( 10.913 -9.147 -6.572) 15.683 1.562 ( 0.290 0.034 0.796) 0.848 1.663 ( -0.024 -0.361 -1.070) 1.129 1.766 ( 2.857 2.939 -3.601) 5.456 1.956 ( -2.326 -5.423 1.009) 5.986 2.050 ( -3.899 2.493 0.494) 4.655 2.141 ( -4.855 -1.781 2.450) 5.722 2.313 ( 6.945 -2.412 -2.865) 7.891 2.443 ( 2.793 -0.376 -0.256) 2.829 2.542 ( 1.113 1.234 -0.238) 1.678 2.606 ( -0.059 -0.698 -1.588) 1.736 2.798 ( 3.002 -2.412 -1.226) 4.042 2.857 ( -3.731 -0.334 1.143) 3.916 2.912 ( -0.878 1.536 -1.582) 2.373 3.043 ( -3.292 -0.676 -2.422) 4.142 3.110 ( -3.380 5.114 -1.597) 6.335 3.147 ( 0.675 2.494 -0.550) 2.641 3.243 ( 1.220 -0.111 -0.193) 1.240 3.340 ( -1.936 -2.087 -0.309) 2.863 3.398 ( -1.122 3.849 3.508) 5.327 3.478 ( -4.683 3.498 -0.945) 5.921 3.583 ( -1.341 2.248 2.462) 3.593 3.629 ( -0.652 1.858 1.155) 2.283 3.786 ( -0.390 -0.334 4.536) 4.565 3.824 ( -0.648 2.385 -1.708) 3.004 3.940 ( 0.333 0.230 6.253) 6.266 3.995 ( -0.297 -1.082 4.136) 4.285 4.132 ( 1.280 -0.678 3.135) 3.453 4.193 ( 0.574 0.136 9.277) 9.295 4.393 ( 0.716 -1.185 -1.372) 1.949 4.463 ( 0.298 -1.637 -1.016) 1.950 4.593 ( -0.470 -1.235 0.505) 1.415 4.656 ( 1.765 0.462 0.041) 1.825 4.724 ( 2.882 -1.708 -4.030) 5.241 4.820 ( 1.823 -4.266 -3.553) 5.844 4.882 ( 1.581 -0.012 -3.020) 3.409 4.955 ( -2.165 -0.718 -2.181) 3.156 4.996 ( -0.341 2.083 -2.973) 3.646 5.138 ( 1.512 0.164 -3.105) 3.458 5.234 ( 2.465 -1.264 1.000) 2.945 5.463 ( -6.642 4.364 0.592) 7.969 ======================= Grid point 92 (39/78) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 16.701 -5.885 -0.000) 17.707 0.869 ( 15.067 -12.408 -0.000) 19.519 1.421 ( 23.100 -5.572 -0.000) 23.762 1.644 ( -0.043 0.050 0.000) 0.065 1.727 ( 1.608 0.349 -0.000) 1.646 1.767 ( 1.376 -0.315 -0.000) 1.412 2.051 ( -4.876 -0.999 0.000) 4.977 2.204 ( -6.715 -0.259 0.000) 6.720 2.307 ( -4.287 6.241 0.000) 7.572 2.462 ( -1.666 -1.258 0.000) 2.088 2.608 ( 1.574 -3.466 -0.000) 3.807 2.652 ( 1.840 3.963 0.000) 4.369 2.752 ( -1.298 4.092 0.000) 4.293 2.857 ( -3.412 -5.329 -0.000) 6.327 2.922 ( -4.345 1.185 0.000) 4.504 2.995 ( -2.780 1.241 0.000) 3.044 3.152 ( -3.982 -3.653 0.000) 5.404 3.180 ( 2.245 0.933 -0.000) 2.432 3.270 ( 1.629 3.801 0.000) 4.136 3.346 ( 1.247 1.741 0.000) 2.142 3.508 ( 0.945 -1.089 -0.000) 1.442 3.580 ( 2.474 2.392 -0.000) 3.441 3.643 ( 0.475 2.157 0.000) 2.209 3.771 ( 0.204 0.795 0.000) 0.821 3.818 ( 0.096 6.240 0.000) 6.241 3.847 ( -1.315 3.215 0.000) 3.473 4.019 ( 0.701 -0.012 -0.000) 0.702 4.089 ( -2.827 -3.053 -0.000) 4.160 4.239 ( 2.760 -0.407 -0.000) 2.790 4.344 ( -1.948 0.516 0.000) 2.015 4.355 ( -2.890 -1.997 0.000) 3.513 4.461 ( 2.188 -3.725 -0.000) 4.320 4.522 ( 0.047 -1.576 -0.000) 1.577 4.570 ( 1.081 -2.388 -0.000) 2.621 4.649 ( 0.913 1.770 0.000) 1.992 4.714 ( -1.488 1.049 0.000) 1.820 4.827 ( 2.726 -0.709 -0.000) 2.817 4.905 ( -4.214 -0.715 0.000) 4.275 4.951 ( 1.078 1.548 0.000) 1.887 5.080 ( 0.895 -0.326 -0.000) 0.953 5.178 ( 0.546 -4.201 -0.000) 4.237 5.527 ( -4.595 2.841 0.000) 5.403 ======================= Grid point 93 (40/78) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 15.262 -3.696 5.802) 16.741 0.892 ( 16.438 -0.716 9.757) 19.129 1.443 ( 17.922 0.741 6.261) 18.999 1.647 ( 0.475 0.006 0.719) 0.862 1.713 ( -0.284 -0.630 -1.614) 1.756 1.799 ( 6.441 2.428 2.766) 7.419 2.046 ( -2.551 -0.191 0.271) 2.572 2.199 ( -7.077 1.824 -2.466) 7.713 2.367 ( -5.511 1.767 0.491) 5.808 2.427 ( -0.814 -0.579 -3.339) 3.486 2.563 ( 0.204 -3.016 1.227) 3.263 2.669 ( -0.064 -0.616 -2.393) 2.472 2.768 ( 0.529 -2.750 -0.211) 2.809 2.838 ( -4.333 3.128 2.076) 5.733 2.941 ( -3.178 2.169 -0.832) 3.936 3.039 ( -0.277 2.274 2.345) 3.279 3.105 ( -1.166 -3.644 -0.002) 3.826 3.176 ( -0.607 -0.359 -0.225) 0.740 3.282 ( 1.842 -0.450 -0.932) 2.112 3.371 ( -0.598 2.774 -1.464) 3.193 3.494 ( 1.568 -1.044 0.238) 1.899 3.590 ( 2.559 2.102 -1.666) 3.707 3.675 ( 0.141 -1.916 0.616) 2.018 3.759 ( 0.524 -2.500 2.721) 3.732 3.861 ( -0.305 2.969 -2.846) 4.124 3.915 ( -1.045 1.906 0.175) 2.181 3.968 ( -1.028 -2.641 -3.420) 4.442 4.058 ( -0.845 -2.850 1.454) 3.309 4.197 ( -0.124 -1.295 -9.739) 9.825 4.251 ( 0.269 2.944 -4.685) 5.540 4.354 ( -0.473 -1.252 -2.203) 2.578 4.406 ( -0.335 0.847 0.421) 1.003 4.486 ( 0.504 -1.781 -0.215) 1.863 4.563 ( 0.861 0.754 0.987) 1.511 4.683 ( 1.203 -0.631 2.644) 2.973 4.755 ( -0.229 1.769 0.929) 2.012 4.814 ( 1.320 -0.186 0.268) 1.360 4.922 ( -1.620 -0.293 0.923) 1.887 5.009 ( 1.841 0.440 4.115) 4.529 5.082 ( -1.113 -0.150 0.330) 1.170 5.144 ( 0.310 -0.884 2.353) 2.533 5.587 ( -6.317 1.244 3.300) 7.235 ======================= Grid point 97 (41/78) ======================= q-point: ( 0.25 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( -2.028 1.555 -2.557) 3.615 1.458 ( -4.785 4.357 -3.827) 7.518 1.540 ( 1.444 1.381 1.690) 2.617 1.706 ( -2.708 4.483 -2.014) 5.611 1.834 ( 6.108 -0.264 -0.426) 6.128 1.884 ( -2.398 2.144 0.297) 3.230 1.995 ( 0.351 -5.334 -0.913) 5.423 2.071 ( 2.620 -0.048 0.818) 2.745 2.350 ( 1.262 1.412 1.512) 2.423 2.441 ( -0.017 -1.617 2.421) 2.911 2.580 ( -1.287 -2.032 -0.237) 2.417 2.740 ( -4.392 4.170 -6.225) 8.685 2.782 ( 0.230 2.457 -2.688) 3.649 2.877 ( -1.090 2.848 -1.804) 3.543 2.955 ( -0.509 0.746 -1.921) 2.123 3.043 ( 1.823 0.630 -2.550) 3.198 3.081 ( -0.667 -1.827 2.386) 3.078 3.154 ( -0.518 -5.961 -0.599) 6.014 3.227 ( 2.638 2.138 1.863) 3.873 3.334 ( 0.036 -0.380 0.875) 0.954 3.383 ( -3.158 -3.378 0.007) 4.625 3.426 ( 3.885 -3.926 -1.729) 5.788 3.534 ( 0.102 -1.027 2.995) 3.167 3.588 ( -0.465 -3.541 3.454) 4.969 3.703 ( 0.521 -0.184 4.911) 4.942 3.811 ( 0.686 -2.261 0.503) 2.415 3.901 ( -0.697 -1.443 -0.412) 1.655 3.997 ( -0.929 1.068 -1.055) 1.766 4.054 ( 0.494 -0.297 7.819) 7.840 4.094 ( -0.372 -0.506 4.913) 4.953 4.441 ( -0.768 1.270 -2.895) 3.253 4.493 ( 0.186 1.999 -2.923) 3.546 4.567 ( 0.836 1.451 1.612) 2.325 4.644 ( -0.048 -1.128 2.109) 2.392 4.799 ( -0.358 2.767 -2.925) 4.042 4.886 ( 0.876 4.067 -2.123) 4.670 4.930 ( 0.026 1.934 0.282) 1.955 4.947 ( -0.189 0.370 -3.038) 3.066 5.052 ( 0.402 -1.653 -4.191) 4.523 5.205 ( -4.304 4.924 4.818) 8.123 5.248 ( -0.288 -3.081 -4.983) 5.866 5.358 ( 4.969 -4.605 1.213) 6.883 ======================= Grid point 98 (42/78) ======================= q-point: (-0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( -0.000 0.000 -1.601) 1.601 1.444 ( -0.000 0.000 -3.193) 3.193 1.556 ( -0.000 0.000 -0.837) 0.837 1.698 ( -0.000 0.000 -4.288) 4.288 1.707 ( 0.000 -0.000 -7.475) 7.475 1.962 ( -0.000 0.000 2.294) 2.294 1.974 ( 0.000 0.000 4.691) 4.691 2.141 ( -0.000 0.000 4.232) 4.232 2.393 ( -0.000 0.000 0.918) 0.918 2.438 ( 0.000 0.000 3.703) 3.703 2.589 ( -0.000 0.000 0.920) 0.920 2.663 ( -0.000 0.000 -9.266) 9.266 2.774 ( -0.000 0.000 -1.822) 1.822 2.858 ( -0.000 0.000 -4.165) 4.165 2.935 ( -0.000 0.000 -3.320) 3.320 2.966 ( -0.000 0.000 -1.510) 1.510 3.037 ( -0.000 0.000 -3.451) 3.451 3.132 ( -0.000 0.000 0.878) 0.878 3.278 ( -0.000 0.000 -0.079) 0.079 3.322 ( -0.000 0.000 0.541) 0.541 3.369 ( -0.000 -0.000 2.718) 2.718 3.388 ( -0.000 0.000 -0.382) 0.382 3.563 ( -0.000 0.000 2.529) 2.529 3.617 ( -0.000 0.000 2.114) 2.114 3.788 ( -0.000 0.000 6.279) 6.279 3.801 ( -0.000 0.000 -0.621) 0.621 3.941 ( -0.000 0.000 8.640) 8.640 4.004 ( -0.000 0.000 1.503) 1.503 4.148 ( -0.000 0.000 3.437) 3.437 4.195 ( -0.000 0.000 10.271) 10.271 4.405 ( -0.000 0.000 -2.721) 2.721 4.478 ( -0.000 0.000 -0.689) 0.689 4.599 ( -0.000 0.000 0.435) 0.435 4.659 ( -0.000 0.000 1.225) 1.225 4.766 ( -0.000 0.000 -4.860) 4.860 4.875 ( -0.000 0.000 -3.618) 3.618 4.906 ( -0.000 0.000 -7.642) 7.642 4.941 ( -0.000 -0.000 -2.894) 2.894 4.949 ( 0.000 0.000 -0.321) 0.321 5.147 ( -0.000 0.000 -4.860) 4.860 5.313 ( -0.000 0.000 -0.891) 0.891 5.337 ( 0.000 0.000 5.275) 5.275 ======================= Grid point 101 (43/78) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 12.683 -6.460 -0.000) 14.234 1.214 ( 11.450 -9.970 -0.000) 15.183 1.572 ( -1.432 1.899 0.000) 2.379 1.615 ( -3.844 1.909 0.000) 4.292 1.763 ( 0.458 3.705 0.000) 3.733 1.873 ( 2.712 -9.241 -0.000) 9.631 2.046 ( -0.023 -2.528 -0.000) 2.528 2.188 ( 2.290 3.825 0.000) 4.459 2.205 ( 3.545 -4.433 -0.000) 5.676 2.450 ( -3.122 -1.729 0.000) 3.569 2.564 ( -5.452 1.664 0.000) 5.700 2.652 ( -3.276 0.098 0.000) 3.277 2.712 ( 2.076 -0.518 -0.000) 2.140 2.812 ( -6.825 1.670 0.000) 7.026 2.934 ( 2.806 -1.987 -0.000) 3.438 2.975 ( 4.979 1.081 -0.000) 5.095 3.141 ( -4.200 -2.911 0.000) 5.110 3.156 ( 0.202 8.905 0.000) 8.908 3.228 ( 3.197 2.762 -0.000) 4.225 3.347 ( 1.688 2.747 0.000) 3.224 3.473 ( -2.788 4.354 0.000) 5.170 3.568 ( 2.490 2.558 0.000) 3.570 3.603 ( -0.923 3.986 0.000) 4.091 3.712 ( 1.655 5.144 0.000) 5.404 3.778 ( 1.109 1.646 0.000) 1.985 3.851 ( 1.601 -1.394 -0.000) 2.123 4.043 ( -0.152 -2.851 -0.000) 2.855 4.092 ( -1.401 -2.508 -0.000) 2.873 4.264 ( 1.334 2.473 0.000) 2.809 4.317 ( -1.403 -1.311 0.000) 1.921 4.383 ( -0.599 -3.829 -0.000) 3.876 4.497 ( -2.771 -1.025 0.000) 2.954 4.536 ( -0.504 -1.296 -0.000) 1.390 4.627 ( 0.126 -2.654 -0.000) 2.657 4.646 ( 1.561 -0.479 -0.000) 1.632 4.690 ( -0.100 -0.692 -0.000) 0.699 4.832 ( -6.034 -2.448 0.000) 6.511 4.862 ( 0.299 2.391 0.000) 2.409 4.963 ( 4.076 1.336 -0.000) 4.290 5.098 ( 1.262 0.393 -0.000) 1.322 5.254 ( 1.462 -4.436 -0.000) 4.671 5.416 ( -5.965 2.103 0.000) 6.325 ======================= Grid point 102 (44/78) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 13.095 -7.975 2.574) 15.547 1.146 ( 13.636 -5.213 7.092) 16.230 1.567 ( 0.364 0.011 -2.148) 2.179 1.649 ( -0.468 0.210 0.991) 1.116 1.744 ( 0.778 -4.080 -1.411) 4.387 1.843 ( 1.169 3.029 3.019) 4.434 2.037 ( -0.227 0.809 0.845) 1.191 2.160 ( 3.410 -3.057 1.030) 4.694 2.256 ( -0.868 3.912 0.916) 4.111 2.419 ( -2.764 -1.237 -1.359) 3.319 2.584 ( -5.506 1.056 -1.057) 5.705 2.618 ( -2.996 -2.235 -0.103) 3.740 2.754 ( -2.624 1.993 2.006) 3.857 2.820 ( 0.118 -0.946 0.538) 1.095 2.908 ( 1.495 -1.119 0.208) 1.879 3.009 ( 2.431 2.990 1.102) 4.008 3.105 ( -2.100 -2.244 1.175) 3.291 3.208 ( 1.533 -1.124 -0.368) 1.936 3.296 ( 2.383 4.691 -0.164) 5.264 3.361 ( 3.019 0.550 -1.877) 3.597 3.510 ( 0.229 2.033 -1.123) 2.334 3.577 ( 1.320 3.276 -2.625) 4.401 3.670 ( -0.467 3.352 0.545) 3.428 3.778 ( 0.489 3.176 -2.057) 3.815 3.802 ( 0.904 2.810 -0.642) 3.021 3.863 ( 0.621 1.921 2.401) 3.137 3.981 ( -0.585 -0.852 -3.513) 3.662 4.074 ( -2.093 -2.507 0.576) 3.316 4.189 ( -0.503 2.269 -8.834) 9.134 4.269 ( -0.145 -4.230 -5.544) 6.974 4.348 ( -0.042 -1.315 2.005) 2.399 4.425 ( -1.014 -1.600 -3.725) 4.179 4.526 ( -0.059 -2.840 0.672) 2.919 4.580 ( 0.380 -2.629 0.719) 2.752 4.691 ( -1.533 0.589 2.307) 2.832 4.711 ( -0.133 0.821 3.228) 3.334 4.807 ( -4.215 -1.358 1.861) 4.803 4.923 ( 0.704 0.088 1.452) 1.616 5.020 ( 3.100 1.954 4.991) 6.192 5.103 ( 1.019 -1.535 1.155) 2.175 5.177 ( 0.538 -3.456 -0.584) 3.546 5.465 ( -6.440 3.132 1.509) 7.318 ======================= Grid point 103 (45/78) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 12.047 -2.964 7.177) 14.333 1.229 ( 11.680 -0.287 8.929) 14.705 1.523 ( -1.562 0.011 -3.850) 4.155 1.640 ( -0.094 0.129 -1.588) 1.596 1.702 ( 0.629 -1.392 0.038) 1.528 1.936 ( -3.670 4.002 0.975) 5.516 2.060 ( -1.759 1.072 -0.303) 2.082 2.180 ( 5.324 0.566 5.027) 7.344 2.301 ( -2.979 -1.053 1.998) 3.739 2.398 ( 1.912 0.640 0.487) 2.074 2.567 ( -2.084 -3.668 1.483) 4.472 2.597 ( -3.398 -0.237 0.007) 3.406 2.779 ( -0.409 1.286 -0.157) 1.358 2.849 ( 4.596 2.045 0.407) 5.047 2.905 ( -2.805 1.072 0.218) 3.011 3.054 ( -0.021 -0.313 0.694) 0.762 3.126 ( -0.880 1.217 2.565) 2.973 3.150 ( 1.225 -2.123 -3.071) 3.929 3.291 ( 2.788 -1.932 -2.635) 4.295 3.351 ( 0.785 1.454 -0.866) 1.865 3.500 ( 1.178 0.864 -2.666) 3.040 3.590 ( 0.432 1.179 -0.860) 1.522 3.654 ( -0.412 -1.718 -3.460) 3.885 3.776 ( 0.572 -2.076 -1.406) 2.572 3.813 ( -0.528 2.724 -2.297) 3.602 3.910 ( -0.278 1.637 -1.157) 2.024 3.924 ( -0.235 -3.497 -2.076) 4.073 4.011 ( -0.035 0.236 -5.391) 5.396 4.105 ( -1.246 -1.812 0.224) 2.210 4.217 ( -0.090 -1.221 -1.129) 1.665 4.332 ( 0.805 1.566 -1.265) 2.168 4.412 ( -0.066 1.987 0.647) 2.091 4.487 ( -0.269 -0.770 -0.950) 1.252 4.599 ( -0.277 0.293 3.490) 3.513 4.715 ( -1.608 0.058 1.577) 2.253 4.778 ( -0.150 1.400 3.722) 3.979 4.819 ( -1.144 -1.248 0.549) 1.780 4.918 ( 0.801 -0.593 -0.906) 1.347 5.035 ( -0.415 0.430 -2.901) 2.962 5.083 ( 1.397 -0.914 -0.010) 1.670 5.238 ( 2.056 -0.238 8.869) 9.107 5.519 ( -7.359 1.059 1.036) 7.507 ======================= Grid point 108 (46/78) ======================= q-point: ( 0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( -0.565 2.369 0.000) 2.436 1.377 ( -3.744 2.709 0.000) 4.621 1.499 ( 1.750 0.835 -0.000) 1.939 1.554 ( 0.280 -4.367 -0.000) 4.376 1.701 ( -0.077 3.762 0.000) 3.762 1.987 ( 0.967 -3.289 -0.000) 3.428 2.067 ( 2.193 -4.065 -0.000) 4.619 2.185 ( -1.808 -2.584 -0.000) 3.153 2.341 ( -0.598 -0.033 0.000) 0.599 2.445 ( -9.238 -2.743 0.000) 9.636 2.521 ( 1.843 -5.262 -0.000) 5.576 2.618 ( -0.267 1.630 0.000) 1.651 2.643 ( -4.976 3.100 0.000) 5.863 2.826 ( 8.464 -1.445 -0.000) 8.586 2.964 ( -0.048 5.066 0.000) 5.066 3.002 ( 3.312 2.268 -0.000) 4.014 3.062 ( 3.385 3.408 0.000) 4.804 3.140 ( 0.498 -1.495 -0.000) 1.575 3.224 ( 1.020 2.915 0.000) 3.088 3.377 ( 7.140 0.296 -0.000) 7.147 3.391 ( -0.770 3.074 0.000) 3.169 3.520 ( 1.519 4.507 0.000) 4.756 3.567 ( -0.870 0.814 0.000) 1.192 3.695 ( 2.474 2.509 0.000) 3.524 3.782 ( 1.670 1.207 -0.000) 2.060 3.872 ( -0.599 0.273 0.000) 0.658 4.080 ( -1.717 -3.565 -0.000) 3.957 4.127 ( -0.315 -3.185 -0.000) 3.200 4.224 ( -0.172 2.886 0.000) 2.892 4.329 ( 0.248 -0.705 -0.000) 0.747 4.391 ( -3.718 -1.439 0.000) 3.987 4.474 ( -2.388 -1.666 0.000) 2.912 4.525 ( -2.380 -0.456 0.000) 2.424 4.636 ( -1.114 -0.583 0.000) 1.258 4.693 ( 1.679 -0.228 -0.000) 1.694 4.715 ( -0.965 -2.835 -0.000) 2.994 4.800 ( -2.519 -3.530 -0.000) 4.337 4.827 ( 0.129 2.398 0.000) 2.402 5.005 ( 4.000 1.693 -0.000) 4.344 5.101 ( 0.796 0.999 0.000) 1.277 5.270 ( -4.250 1.955 0.000) 4.678 5.379 ( 0.203 -5.309 -0.000) 5.312 ======================= Grid point 110 (47/78) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 6.472 -3.372 0.567) 7.319 1.378 ( 6.372 -4.557 3.356) 8.522 1.519 ( -3.863 0.479 -0.680) 3.951 1.590 ( -1.347 4.319 3.881) 5.961 1.767 ( -2.154 3.564 0.895) 4.259 1.880 ( 2.977 -9.380 -1.917) 10.026 2.008 ( -1.420 -0.165 -2.286) 2.696 2.150 ( -3.032 -0.838 -1.051) 3.316 2.320 ( -2.381 0.489 -2.422) 3.432 2.422 ( -0.956 -3.778 2.000) 4.380 2.480 ( -2.388 -0.292 1.985) 3.119 2.614 ( -0.716 -2.549 2.107) 3.384 2.744 ( -2.913 1.620 5.690) 6.595 2.805 ( 3.924 -1.264 1.126) 4.274 2.956 ( 1.534 -2.504 -0.897) 3.071 3.038 ( 3.728 1.114 -3.372) 5.149 3.144 ( 4.022 2.611 2.425) 5.374 3.170 ( -0.606 7.237 1.720) 7.463 3.284 ( 5.691 3.878 -0.566) 6.910 3.383 ( 2.741 0.690 0.140) 2.830 3.447 ( 0.932 5.173 -0.553) 5.286 3.554 ( 1.432 4.236 -4.123) 6.083 3.598 ( -0.300 4.021 -1.064) 4.170 3.726 ( 0.945 3.731 -1.195) 4.030 3.795 ( 0.821 0.392 -1.129) 1.450 3.877 ( 1.334 1.144 0.585) 1.852 3.991 ( -0.260 -2.148 -3.439) 4.063 4.086 ( -1.828 -3.201 -0.215) 3.692 4.153 ( -1.043 1.165 -9.808) 9.932 4.296 ( -1.749 -1.722 -4.353) 4.997 4.377 ( -0.528 0.000 0.871) 1.018 4.424 ( -1.840 -3.901 -1.608) 4.603 4.547 ( -0.898 -1.296 1.855) 2.434 4.624 ( -2.362 -1.528 1.982) 3.441 4.665 ( -1.097 -4.005 0.587) 4.194 4.727 ( 1.117 0.667 2.551) 2.864 4.767 ( -4.508 -3.563 3.889) 6.939 4.907 ( -0.755 1.682 3.001) 3.522 5.053 ( 5.186 2.450 3.649) 6.798 5.119 ( 0.281 0.380 1.550) 1.620 5.257 ( 0.201 -5.412 -1.913) 5.744 5.337 ( -5.166 2.240 0.865) 5.697 ======================= Grid point 111 (48/78) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 7.950 -4.314 3.673) 9.762 1.379 ( 6.895 -2.589 3.529) 8.167 1.493 ( -3.160 -0.780 -3.607) 4.858 1.657 ( -0.142 -1.009 -1.537) 1.844 1.743 ( 0.048 -2.193 0.735) 2.313 1.815 ( -2.261 1.110 -0.401) 2.551 2.043 ( -0.022 2.823 3.905) 4.819 2.120 ( -5.252 0.323 -2.416) 5.790 2.301 ( -4.138 -0.023 -0.498) 4.168 2.421 ( -0.139 -0.282 2.076) 2.100 2.529 ( -5.023 -0.820 4.159) 6.573 2.617 ( 2.213 -2.576 4.368) 5.533 2.789 ( 2.663 -1.808 3.343) 4.640 2.854 ( 1.257 0.949 1.573) 2.226 2.917 ( 0.843 -0.211 -0.248) 0.904 3.031 ( 1.605 2.753 -1.876) 3.698 3.152 ( 3.968 -0.651 -1.258) 4.213 3.211 ( 3.383 -1.917 -1.497) 4.166 3.327 ( 3.172 2.623 -2.289) 4.710 3.383 ( 3.987 1.490 -2.514) 4.943 3.487 ( 1.272 2.602 -2.432) 3.782 3.559 ( 0.591 3.502 -1.165) 3.738 3.638 ( -0.189 3.866 -2.132) 4.419 3.745 ( -0.891 2.776 -2.674) 3.956 3.788 ( 0.576 3.232 -1.892) 3.790 3.898 ( 1.136 0.595 -1.498) 1.972 3.954 ( 0.062 -0.543 0.368) 0.659 4.012 ( -0.406 -1.485 -6.158) 6.347 4.084 ( -2.132 0.971 -1.111) 2.592 4.226 ( 0.798 0.802 -2.063) 2.353 4.339 ( -1.846 -3.792 -0.666) 4.269 4.402 ( -0.397 -0.018 1.241) 1.303 4.512 ( -0.995 -3.255 -1.563) 3.745 4.597 ( -1.867 -3.056 1.413) 3.850 4.679 ( -2.109 -0.090 2.973) 3.646 4.772 ( -0.270 0.138 2.805) 2.821 4.800 ( -3.201 -1.509 4.390) 5.639 4.931 ( -0.391 0.377 -0.070) 0.548 5.063 ( 0.468 -3.207 -2.793) 4.279 5.126 ( 1.524 -2.767 -1.550) 3.518 5.255 ( 1.921 2.042 8.799) 9.235 5.399 ( -4.987 2.891 1.896) 6.068 ======================= Grid point 112 (49/78) ======================= q-point: (-0.12 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 6.902 -2.020 4.310) 8.384 1.358 ( -1.886 1.263 -6.634) 7.012 1.435 ( 0.404 -0.961 0.045) 1.044 1.600 ( -2.640 -1.234 -1.900) 3.479 1.741 ( 0.301 1.547 -1.932) 2.493 1.856 ( 2.394 1.988 2.745) 4.150 2.072 ( -5.112 -0.773 -0.719) 5.220 2.162 ( -1.948 0.028 5.403) 5.744 2.324 ( -2.660 0.337 2.929) 3.971 2.442 ( -2.535 -0.917 2.469) 3.656 2.582 ( -2.795 0.339 4.229) 5.081 2.647 ( 2.861 -1.151 1.288) 3.343 2.799 ( 2.202 0.964 -2.146) 3.222 2.835 ( -2.633 0.674 -4.767) 5.487 2.928 ( 5.601 0.561 0.660) 5.668 3.042 ( -0.444 0.406 0.106) 0.611 3.114 ( 0.308 -0.706 -1.793) 1.951 3.170 ( 4.422 -0.799 -0.637) 4.539 3.282 ( 1.679 0.466 -3.241) 3.680 3.372 ( 4.086 -0.063 -0.179) 4.090 3.489 ( 2.348 1.885 -1.533) 3.379 3.570 ( 0.116 -1.494 -1.816) 2.355 3.623 ( 1.571 -0.296 -0.287) 1.624 3.759 ( 0.383 0.177 -1.216) 1.287 3.791 ( 1.123 0.328 -2.901) 3.128 3.859 ( 0.315 -2.219 -4.461) 4.992 3.892 ( 0.142 1.216 0.175) 1.236 3.984 ( -0.412 0.157 -0.443) 0.625 4.112 ( -1.077 0.753 1.509) 2.001 4.208 ( -1.188 -5.384 0.866) 5.581 4.342 ( 1.270 4.509 0.304) 4.694 4.415 ( -0.761 1.102 -0.030) 1.340 4.453 ( -1.897 -1.466 -0.537) 2.457 4.615 ( -3.100 1.659 2.000) 4.045 4.715 ( -2.495 0.698 1.526) 3.006 4.809 ( -1.123 -0.256 1.207) 1.668 4.824 ( -0.898 0.086 1.983) 2.178 4.907 ( -0.044 -3.806 -1.157) 3.978 4.992 ( 0.825 1.895 -1.942) 2.836 5.089 ( 1.118 -0.430 -1.219) 1.709 5.372 ( -3.341 0.529 2.936) 4.479 5.469 ( 1.446 0.027 5.747) 5.926 ======================= Grid point 116 (50/78) ======================= q-point: ( 0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -11.769 10.638 0.000) 15.864 1.156 ( -7.385 12.819 0.000) 14.794 1.592 ( 2.304 -0.673 -0.000) 2.400 1.602 ( 1.258 -0.487 -0.000) 1.349 1.698 ( -0.012 -1.868 -0.000) 1.868 1.998 ( -3.078 0.188 0.000) 3.084 2.164 ( -4.306 12.692 0.000) 13.403 2.180 ( 2.375 -2.303 -0.000) 3.308 2.246 ( -0.844 -4.587 -0.000) 4.664 2.365 ( -0.993 -2.312 -0.000) 2.517 2.525 ( -3.952 -4.119 -0.000) 5.708 2.588 ( 1.301 -1.788 -0.000) 2.211 2.707 ( 2.904 -0.502 -0.000) 2.947 2.858 ( -0.639 -0.488 0.000) 0.804 2.989 ( -0.603 1.753 0.000) 1.854 3.040 ( 2.361 -3.833 -0.000) 4.502 3.067 ( 3.144 0.416 -0.000) 3.171 3.157 ( 2.070 3.603 0.000) 4.155 3.233 ( 3.132 -1.604 -0.000) 3.519 3.363 ( 1.358 1.249 -0.000) 1.845 3.482 ( 6.976 -0.944 -0.000) 7.039 3.522 ( 1.296 2.915 0.000) 3.190 3.587 ( 5.816 -1.866 -0.000) 6.108 3.705 ( 2.986 1.910 -0.000) 3.545 3.786 ( 1.628 1.119 -0.000) 1.976 3.834 ( -1.656 0.941 0.000) 1.904 4.084 ( -2.504 -0.473 0.000) 2.548 4.096 ( -3.812 1.351 0.000) 4.044 4.247 ( 3.580 -1.305 -0.000) 3.810 4.328 ( -1.354 -0.004 0.000) 1.354 4.365 ( -3.283 -2.473 0.000) 4.110 4.459 ( -1.630 -0.647 0.000) 1.754 4.484 ( -4.540 -0.440 0.000) 4.561 4.613 ( -2.033 0.738 0.000) 2.163 4.679 ( -0.350 0.263 0.000) 0.438 4.765 ( 0.476 -2.489 -0.000) 2.534 4.801 ( 0.035 1.201 0.000) 1.201 4.843 ( 0.848 -2.505 -0.000) 2.645 5.013 ( 1.238 2.363 0.000) 2.668 5.101 ( 1.321 1.063 -0.000) 1.696 5.181 ( -5.204 0.256 0.000) 5.211 5.474 ( 2.061 -4.979 -0.000) 5.388 ======================= Grid point 117 (51/78) ======================= q-point: ( 0.50 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( -7.478 8.794 1.492) 11.639 1.333 ( -3.552 7.185 3.487) 8.741 1.550 ( 1.965 -2.276 -1.029) 3.178 1.617 ( 3.203 -2.753 2.969) 5.162 1.686 ( -1.290 2.627 0.191) 2.933 1.988 ( -0.357 -1.333 0.439) 1.448 2.082 ( 0.644 -7.143 -3.278) 7.885 2.153 ( -0.116 -5.603 -1.426) 5.782 2.256 ( -3.120 -0.142 -4.117) 5.168 2.364 ( -4.688 -0.387 3.274) 5.731 2.539 ( 0.843 -2.822 0.111) 2.948 2.587 ( -4.476 6.269 4.807) 9.080 2.703 ( 1.062 -4.020 5.114) 6.591 2.909 ( 1.483 0.419 -0.230) 1.558 2.971 ( -1.297 1.152 1.877) 2.556 3.036 ( 0.611 4.381 -1.320) 4.617 3.080 ( 5.812 0.844 -0.761) 5.922 3.185 ( 2.790 0.641 0.358) 2.885 3.273 ( 2.488 5.980 0.730) 6.518 3.380 ( 2.328 2.970 -1.728) 4.151 3.502 ( 6.606 2.683 0.646) 7.159 3.533 ( 5.043 0.670 -2.482) 5.661 3.580 ( 4.009 0.523 0.074) 4.044 3.712 ( 1.860 1.518 -2.342) 3.354 3.791 ( -0.263 0.621 -2.230) 2.330 3.859 ( 0.203 2.069 0.671) 2.185 4.017 ( -0.910 -1.448 -4.355) 4.679 4.087 ( -3.746 -1.818 -1.448) 4.408 4.143 ( 0.748 -0.416 -8.796) 8.838 4.281 ( -2.595 -1.336 -5.131) 5.903 4.362 ( -1.588 -0.869 1.619) 2.429 4.452 ( -0.782 -1.541 0.288) 1.752 4.529 ( -3.430 -0.095 5.236) 6.260 4.603 ( -1.852 -0.931 -1.222) 2.406 4.684 ( -2.687 -1.353 1.838) 3.525 4.742 ( -0.326 -3.484 3.638) 5.048 4.790 ( -1.020 -3.046 1.011) 3.368 4.883 ( 0.722 0.992 3.366) 3.582 5.069 ( 2.743 3.568 2.583) 5.189 5.118 ( 0.798 0.576 1.094) 1.471 5.198 ( -5.390 1.872 0.095) 5.707 5.389 ( 1.783 -6.568 -0.209) 6.809 ======================= Grid point 118 (52/78) ======================= q-point: ( 0.62 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -0.382 2.432 0.287) 2.479 1.428 ( -1.289 0.756 2.070) 2.552 1.506 ( 0.139 -1.932 -0.376) 1.974 1.588 ( -3.720 0.307 -3.051) 4.821 1.797 ( 3.171 1.481 2.701) 4.421 1.887 ( 0.225 -8.493 -0.144) 8.498 1.991 ( 1.045 1.516 -0.248) 1.858 2.076 ( -2.966 -1.511 -1.529) 3.663 2.245 ( -1.855 0.162 0.165) 1.870 2.382 ( -4.016 -0.938 3.492) 5.404 2.512 ( -2.092 -3.655 3.296) 5.348 2.669 ( -1.217 -2.520 3.194) 4.246 2.810 ( -1.518 3.306 7.297) 8.154 2.853 ( -1.622 -5.322 1.815) 5.853 2.992 ( 4.073 -1.123 -1.477) 4.476 3.040 ( 6.453 3.417 -6.265) 9.622 3.164 ( -1.172 3.777 -0.449) 3.980 3.224 ( 3.088 6.621 1.103) 7.389 3.338 ( 1.439 4.925 -2.882) 5.885 3.393 ( 5.213 1.461 -2.278) 5.873 3.500 ( 4.221 1.208 -3.250) 5.462 3.545 ( 4.783 2.514 -0.374) 5.417 3.598 ( 3.611 3.638 0.485) 5.148 3.689 ( -0.348 2.745 -4.444) 5.235 3.764 ( 0.307 1.162 -1.481) 1.907 3.887 ( 0.851 2.020 -1.632) 2.733 3.957 ( -0.777 -0.116 -2.113) 2.254 4.027 ( -0.429 -1.010 -5.117) 5.234 4.062 ( -0.649 -1.099 -0.092) 1.280 4.204 ( -1.243 1.506 -4.646) 5.040 4.360 ( -2.370 -3.093 2.302) 4.526 4.416 ( -0.453 -2.906 -0.313) 2.958 4.526 ( -1.881 -1.686 -1.659) 3.022 4.619 ( -2.536 -2.798 1.307) 3.996 4.673 ( -2.176 -2.893 4.872) 6.070 4.756 ( -2.182 -2.623 3.194) 4.674 4.799 ( -0.254 -0.450 3.213) 3.255 4.906 ( -1.524 0.406 -0.297) 1.605 5.092 ( 0.178 -0.249 -1.982) 2.005 5.164 ( -3.870 -1.280 -0.934) 4.182 5.247 ( 1.656 0.495 5.552) 5.815 5.346 ( 1.915 0.491 4.237) 4.675 ======================= Grid point 120 (53/78) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( -1.345 -0.822 -6.754) 6.935 1.370 ( -3.241 -3.036 -6.203) 7.628 1.484 ( 3.192 -1.983 1.571) 4.073 1.595 ( -2.561 1.363 -0.811) 3.013 1.679 ( -1.557 -2.606 -2.139) 3.714 1.943 ( 3.786 -1.035 2.950) 4.910 1.983 ( -2.784 -1.030 2.877) 4.134 2.172 ( 0.962 6.100 6.682) 9.099 2.237 ( -2.478 -0.781 1.220) 2.871 2.435 ( -1.400 -1.123 2.918) 3.426 2.537 ( -3.498 -1.177 6.425) 7.410 2.662 ( -2.842 -2.158 -1.086) 3.730 2.777 ( -5.654 -4.176 -4.242) 8.210 2.878 ( 4.841 0.148 -6.059) 7.757 2.958 ( 0.194 1.276 3.669) 3.890 3.030 ( 2.030 1.833 -0.936) 2.891 3.149 ( 3.661 0.650 -2.637) 4.558 3.254 ( 3.741 1.381 -4.168) 5.769 3.308 ( 3.733 -1.186 -3.926) 5.546 3.421 ( 4.841 3.023 0.647) 5.744 3.482 ( 0.195 1.897 -1.708) 2.560 3.593 ( 4.302 2.433 0.192) 4.946 3.654 ( 4.259 1.634 0.666) 4.610 3.710 ( -0.430 4.797 0.381) 4.831 3.780 ( 1.574 2.316 -0.867) 2.931 3.869 ( 0.700 1.355 -4.216) 4.483 3.932 ( 0.998 -1.348 -1.699) 2.388 3.966 ( -1.450 -0.698 -0.461) 1.674 4.068 ( -0.862 1.913 0.944) 2.301 4.204 ( -0.362 3.530 -1.950) 4.049 4.338 ( -1.231 -4.332 2.255) 5.037 4.396 ( -2.065 -0.768 1.111) 2.467 4.475 ( -1.687 -3.161 -0.866) 3.686 4.575 ( -2.422 -2.654 1.315) 3.826 4.702 ( -0.639 -1.931 1.281) 2.404 4.759 ( -4.589 -0.266 0.586) 4.634 4.826 ( -0.593 -1.398 1.998) 2.510 4.922 ( -0.801 1.801 0.404) 2.012 5.029 ( 0.593 -3.873 -1.658) 4.255 5.111 ( -1.117 -2.302 -0.773) 2.673 5.291 ( -3.161 1.528 -0.271) 3.521 5.500 ( 4.309 2.863 10.018) 11.275 ======================= Grid point 121 (54/78) ======================= q-point: (-0.12 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -4.106 0.914 -13.841) 14.466 1.220 ( -7.914 -0.856 -11.213) 13.752 1.515 ( 3.634 0.446 3.522) 5.081 1.573 ( 0.943 -1.923 1.303) 2.507 1.686 ( -2.365 1.785 -0.185) 2.969 1.953 ( -4.602 0.031 1.446) 4.824 2.064 ( 6.945 0.693 6.674) 9.657 2.225 ( -1.720 -2.842 3.242) 4.642 2.309 ( -3.604 0.952 -6.177) 7.215 2.428 ( -2.407 1.223 -4.122) 4.927 2.533 ( -2.215 -0.018 -0.342) 2.241 2.624 ( -0.771 -0.074 4.618) 4.682 2.747 ( -0.837 0.307 -1.744) 1.959 2.778 ( -1.248 -1.229 -2.241) 2.845 3.001 ( 2.751 -0.620 1.001) 2.992 3.061 ( -1.600 1.372 1.069) 2.363 3.122 ( 4.868 -0.878 -0.443) 4.966 3.230 ( 3.889 0.451 -1.802) 4.310 3.257 ( 0.790 0.943 -1.979) 2.330 3.433 ( 1.550 -0.346 -2.141) 2.666 3.500 ( 3.389 0.747 1.519) 3.788 3.591 ( 3.134 -0.697 -1.295) 3.462 3.672 ( 3.607 -0.463 0.838) 3.732 3.760 ( 1.584 -0.374 -0.992) 1.907 3.770 ( 1.915 0.063 -0.698) 2.039 3.847 ( 1.815 0.540 0.967) 2.126 3.922 ( 1.062 -0.212 2.325) 2.565 3.964 ( -1.039 0.393 -0.749) 1.340 4.109 ( -0.754 0.410 0.512) 0.999 4.204 ( -0.969 -2.952 0.562) 3.157 4.326 ( -1.958 2.573 -2.366) 4.007 4.387 ( -2.291 -0.289 -0.301) 2.328 4.463 ( 0.326 -0.312 3.084) 3.117 4.596 ( -3.148 0.460 1.637) 3.578 4.672 ( -2.588 0.599 -1.461) 3.032 4.756 ( -5.274 0.223 -1.464) 5.478 4.828 ( -0.509 0.161 0.100) 0.543 4.931 ( 2.599 -2.334 1.282) 3.721 5.001 ( 0.939 0.901 0.586) 1.427 5.087 ( -0.182 -0.058 -0.020) 0.193 5.287 ( -4.983 0.473 -2.443) 5.570 5.652 ( 6.220 -0.152 8.182) 10.279 ======================= Grid point 124 (55/78) ======================= q-point: ( 0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -9.215 14.138 0.000) 16.876 0.854 ( -5.706 17.038 0.000) 17.968 1.441 ( -5.565 19.930 0.000) 20.692 1.640 ( 0.266 0.130 -0.000) 0.296 1.713 ( 0.859 -0.786 -0.000) 1.164 1.825 ( -3.488 7.343 0.000) 8.129 2.055 ( -1.385 -3.234 -0.000) 3.518 2.261 ( -2.887 -4.947 -0.000) 5.728 2.325 ( 3.274 -6.938 -0.000) 7.672 2.446 ( 4.818 -0.229 -0.000) 4.824 2.540 ( -2.341 -2.302 0.000) 3.283 2.645 ( 5.182 -0.599 -0.000) 5.216 2.720 ( 1.016 0.995 -0.000) 1.422 2.880 ( -3.177 -4.518 -0.000) 5.523 2.975 ( -0.576 -2.048 -0.000) 2.127 3.043 ( -1.321 1.709 0.000) 2.160 3.091 ( -0.766 -2.567 -0.000) 2.679 3.168 ( 1.125 -0.751 -0.000) 1.352 3.276 ( 0.982 0.373 -0.000) 1.051 3.390 ( 2.293 0.440 -0.000) 2.335 3.491 ( -0.910 0.721 0.000) 1.160 3.597 ( 5.434 0.009 -0.000) 5.434 3.645 ( 1.798 3.444 0.000) 3.885 3.694 ( 0.493 0.040 -0.000) 0.495 3.835 ( 7.346 -0.888 -0.000) 7.400 3.877 ( 4.062 -1.752 -0.000) 4.424 4.010 ( -3.428 1.243 0.000) 3.646 4.058 ( -2.575 -0.162 0.000) 2.580 4.288 ( -2.714 0.876 0.000) 2.852 4.315 ( 2.512 -1.329 -0.000) 2.842 4.362 ( -1.734 -1.814 -0.000) 2.509 4.428 ( -3.194 -0.826 0.000) 3.299 4.464 ( 0.386 -0.835 -0.000) 0.920 4.573 ( -1.325 1.346 0.000) 1.888 4.676 ( 0.171 0.812 0.000) 0.830 4.761 ( -0.563 1.981 0.000) 2.060 4.800 ( -0.212 -0.058 0.000) 0.220 4.888 ( 0.873 -2.563 -0.000) 2.708 4.986 ( -0.535 1.791 0.000) 1.869 5.101 ( -0.117 0.625 0.000) 0.636 5.130 ( -2.772 -1.095 0.000) 2.980 5.561 ( 1.275 -3.897 -0.000) 4.101 ======================= Grid point 125 (56/78) ======================= q-point: ( 0.38 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( -5.374 13.046 4.003) 14.667 1.129 ( -3.314 13.983 6.667) 15.841 1.570 ( -0.436 1.855 -2.109) 2.842 1.654 ( -0.118 -0.867 1.524) 1.757 1.688 ( 1.120 -0.941 -1.145) 1.857 1.956 ( -4.371 1.762 2.525) 5.346 2.093 ( -3.372 4.687 0.949) 5.851 2.176 ( -3.682 1.694 -1.678) 4.386 2.262 ( 2.700 -5.976 1.765) 6.792 2.387 ( 3.698 -2.992 -2.123) 5.209 2.511 ( 0.000 -2.492 2.343) 3.420 2.600 ( 1.919 -2.743 -1.907) 3.853 2.759 ( 0.187 -2.056 3.180) 3.791 2.852 ( -1.407 1.765 1.626) 2.782 2.959 ( -2.441 1.438 -2.185) 3.578 3.026 ( 0.227 -4.054 0.534) 4.095 3.110 ( -1.095 2.348 2.761) 3.787 3.167 ( 0.673 1.747 -1.138) 2.191 3.278 ( 3.823 1.543 -1.805) 4.501 3.385 ( 0.651 0.465 -1.255) 1.489 3.508 ( 1.474 2.303 -0.393) 2.763 3.610 ( 7.350 1.077 -0.404) 7.439 3.645 ( 0.272 1.483 -2.471) 2.895 3.736 ( 3.867 0.817 0.667) 4.008 3.816 ( 3.919 -1.841 -1.115) 4.471 3.862 ( 3.922 0.272 1.126) 4.089 3.987 ( -3.260 0.673 -4.027) 5.224 4.056 ( -2.854 -0.626 -0.323) 2.939 4.169 ( 1.013 -1.305 -10.427) 10.557 4.274 ( -1.570 -1.368 -5.028) 5.442 4.352 ( -1.127 -0.282 1.117) 1.611 4.438 ( -3.564 -0.232 1.742) 3.974 4.481 ( -0.933 0.260 3.041) 3.192 4.587 ( -1.695 -0.024 -0.116) 1.699 4.679 ( 0.481 -0.091 1.562) 1.637 4.770 ( -1.816 -1.952 1.285) 2.959 4.808 ( -1.044 -2.336 1.785) 3.120 4.898 ( 1.323 -0.344 2.670) 3.000 5.044 ( 1.010 3.441 2.787) 4.542 5.097 ( -2.549 0.620 -1.557) 3.050 5.143 ( -0.243 0.295 2.865) 2.890 5.501 ( 0.986 -6.363 1.006) 6.517 ======================= Grid point 126 (57/78) ======================= q-point: ( 0.50 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -2.566 9.768 4.642) 11.115 1.367 ( -1.134 6.477 5.151) 8.353 1.505 ( -1.930 -2.603 -5.635) 6.500 1.613 ( 0.413 -3.235 -1.903) 3.776 1.738 ( -0.042 5.821 3.664) 6.878 1.942 ( -6.185 -5.186 -3.607) 8.841 2.036 ( 2.238 -1.626 0.364) 2.790 2.143 ( 0.115 -8.599 -1.177) 8.680 2.245 ( 2.184 -0.428 3.140) 3.848 2.395 ( 1.862 -2.087 2.067) 3.478 2.546 ( -1.640 -4.464 2.548) 5.396 2.609 ( -2.534 6.318 4.775) 8.315 2.784 ( -0.646 -0.800 5.334) 5.432 2.889 ( -2.132 -3.170 -1.052) 3.963 2.950 ( -0.731 6.202 -0.849) 6.302 3.061 ( -0.475 3.129 2.092) 3.793 3.113 ( 2.593 0.014 -3.688) 4.508 3.191 ( 0.566 4.197 -2.761) 5.056 3.291 ( 2.824 4.020 -1.120) 5.039 3.388 ( 0.551 3.252 -1.676) 3.700 3.533 ( 2.252 2.669 -1.421) 3.770 3.595 ( -0.094 -0.298 -5.250) 5.259 3.612 ( 4.738 1.112 -1.899) 5.224 3.726 ( 7.391 0.609 -1.073) 7.493 3.775 ( 2.474 -1.017 -0.967) 2.844 3.888 ( 2.282 1.002 -1.075) 2.714 3.937 ( -2.523 -0.410 -2.525) 3.593 4.025 ( -1.129 -0.018 -5.585) 5.698 4.070 ( 0.352 -0.603 1.811) 1.941 4.188 ( 0.376 -0.768 -4.476) 4.557 4.360 ( -1.342 -0.538 1.423) 2.029 4.444 ( -1.334 -1.653 0.144) 2.129 4.498 ( -4.730 -1.256 -1.018) 4.999 4.604 ( -1.719 -0.785 3.759) 4.208 4.692 ( -1.278 -3.065 2.905) 4.412 4.782 ( 0.076 -1.307 1.978) 2.372 4.797 ( -1.301 -1.534 2.795) 3.444 4.900 ( 0.184 -1.161 -0.753) 1.396 5.070 ( -3.217 0.676 -2.277) 3.999 5.106 ( -0.635 2.155 -1.478) 2.689 5.256 ( 1.860 2.405 9.468) 9.944 5.421 ( 1.540 -5.919 1.013) 6.199 ======================= Grid point 127 (58/78) ======================= q-point: (-0.38 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 0.139 -0.424 -3.858) 3.884 1.357 ( -4.033 -3.165 -9.137) 10.477 1.479 ( -2.250 4.937 3.157) 6.277 1.547 ( 1.222 -2.044 -0.477) 2.429 1.748 ( -2.210 -4.756 -4.553) 6.945 1.944 ( -1.440 -0.976 1.877) 2.559 2.000 ( -1.192 2.635 4.958) 5.740 2.107 ( 4.232 -0.695 3.774) 5.713 2.286 ( 2.207 -1.718 3.408) 4.409 2.412 ( -1.621 -0.537 5.249) 5.520 2.547 ( -0.788 -3.527 5.072) 6.228 2.657 ( -2.358 -2.300 -1.663) 3.690 2.771 ( -4.086 -5.318 -4.628) 8.148 2.889 ( -0.609 2.993 -3.413) 4.580 2.957 ( 2.167 1.150 -1.483) 2.866 3.043 ( 1.045 -0.325 0.342) 1.146 3.143 ( 1.023 5.062 -3.013) 5.980 3.237 ( 0.920 4.778 -1.670) 5.145 3.324 ( -0.656 2.705 -2.753) 3.915 3.419 ( 2.399 4.838 0.551) 5.428 3.499 ( 2.977 -1.551 -3.330) 4.728 3.582 ( 1.133 5.505 -0.527) 5.645 3.639 ( 1.929 3.646 0.323) 4.137 3.730 ( 7.155 0.823 -0.123) 7.203 3.776 ( 1.665 2.694 -0.387) 3.190 3.860 ( 0.361 0.389 -2.901) 2.949 3.915 ( -1.897 0.028 -0.479) 1.956 3.980 ( -0.437 -0.729 -0.748) 1.132 4.074 ( 3.060 -1.020 -0.239) 3.234 4.160 ( 0.324 1.780 -0.585) 1.901 4.380 ( -1.920 -2.662 -1.090) 3.458 4.396 ( 0.019 -2.712 3.861) 4.718 4.462 ( -4.410 -1.294 -1.471) 4.826 4.602 ( -2.198 -3.799 0.997) 4.500 4.697 ( -2.736 -2.022 2.124) 4.010 4.762 ( 0.179 -3.754 0.289) 3.769 4.834 ( -1.053 -1.051 2.102) 2.576 4.882 ( 0.447 2.049 -0.012) 2.098 5.045 ( -2.611 0.183 -2.042) 3.320 5.100 ( -2.088 -0.678 -0.238) 2.208 5.302 ( 1.127 -4.150 -0.240) 4.306 5.499 ( 2.894 4.485 9.873) 11.223 ======================= Grid point 128 (59/78) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -2.155 -4.089 -14.024) 14.766 1.147 ( -5.224 -3.368 -14.201) 15.501 1.535 ( 0.473 -0.241 0.932) 1.073 1.603 ( -0.038 3.439 2.971) 4.545 1.663 ( -0.073 -3.029 0.619) 3.093 1.902 ( -2.821 -2.834 2.785) 4.873 2.151 ( 5.181 0.241 4.779) 7.053 2.193 ( -2.801 4.940 3.664) 6.759 2.272 ( -1.086 -2.774 -9.718) 10.164 2.399 ( -0.643 -1.701 -5.136) 5.449 2.536 ( -0.493 -0.880 3.280) 3.432 2.612 ( -0.151 0.205 7.186) 7.190 2.723 ( -4.458 -4.061 5.011) 7.841 2.788 ( 0.828 1.010 -10.384) 10.466 3.012 ( 1.144 1.939 1.950) 2.978 3.052 ( -0.399 -1.555 1.747) 2.373 3.169 ( 2.817 3.657 -2.412) 5.208 3.238 ( 1.958 1.116 -1.439) 2.674 3.285 ( -0.278 -0.636 -3.542) 3.610 3.438 ( 0.099 0.279 -3.151) 3.165 3.524 ( 3.681 2.997 2.361) 5.302 3.619 ( 1.477 2.659 -4.112) 5.115 3.700 ( 3.436 2.415 0.469) 4.226 3.749 ( 0.374 1.146 1.512) 1.934 3.804 ( 1.785 2.485 -1.949) 3.628 3.868 ( 2.854 1.456 3.090) 4.451 3.932 ( -1.447 0.591 0.633) 1.686 3.952 ( 0.933 -0.829 0.434) 1.321 4.094 ( 2.042 2.058 1.204) 3.139 4.180 ( 0.625 2.307 -0.582) 2.460 4.305 ( -2.803 -3.699 -1.199) 4.794 4.384 ( -3.107 -3.666 -0.384) 4.820 4.473 ( -0.796 -0.399 3.921) 4.021 4.570 ( -0.985 -1.574 0.922) 2.073 4.677 ( -2.149 -1.970 -2.305) 3.717 4.693 ( -2.228 -2.676 -1.085) 3.648 4.829 ( -0.983 -1.111 0.135) 1.489 4.942 ( 1.519 2.846 1.785) 3.687 5.025 ( -0.274 -0.627 -0.129) 0.696 5.085 ( -2.690 -2.649 1.292) 3.991 5.241 ( -0.701 -1.083 -2.822) 3.103 5.697 ( 3.772 3.856 9.240) 10.699 ======================= Grid point 129 (60/78) ======================= q-point: (-0.12 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -3.554 0.426 -17.475) 17.838 0.901 ( -7.923 -0.291 -16.827) 18.601 1.513 ( -1.194 0.042 -6.551) 6.659 1.650 ( 1.992 -0.615 2.754) 3.454 1.673 ( -1.074 0.585 1.423) 1.876 1.890 ( -6.030 -0.224 -25.355) 26.063 1.958 ( -1.463 0.189 6.088) 6.264 2.238 ( 3.675 0.220 5.256) 6.417 2.271 ( -1.292 -0.397 4.139) 4.354 2.453 ( 0.129 -0.169 5.882) 5.886 2.607 ( 2.204 0.389 -1.684) 2.801 2.648 ( 2.495 0.325 -0.685) 2.608 2.716 ( 0.386 0.003 4.838) 4.854 2.786 ( -5.346 -0.633 6.754) 8.637 3.030 ( 1.799 -0.492 -1.221) 2.230 3.046 ( -0.474 0.708 -1.083) 1.378 3.142 ( 1.049 -0.112 -4.618) 4.736 3.247 ( 1.451 0.107 0.536) 1.551 3.256 ( 0.361 0.107 0.777) 0.864 3.398 ( 0.467 -0.241 -2.727) 2.777 3.539 ( 0.369 0.667 -5.468) 5.520 3.587 ( 2.415 -0.865 1.269) 2.862 3.739 ( 2.457 2.197 1.638) 3.680 3.768 ( -0.540 -1.897 0.831) 2.141 3.799 ( 2.181 -0.284 -1.118) 2.467 3.910 ( 1.429 0.485 1.514) 2.138 3.936 ( -1.709 -0.111 -0.090) 1.715 3.994 ( 4.111 -0.021 3.259) 5.247 4.114 ( 0.493 -0.122 -0.256) 0.569 4.209 ( 0.957 0.156 0.681) 1.185 4.258 ( -3.586 0.030 -0.777) 3.669 4.365 ( -2.308 -0.167 2.310) 3.270 4.506 ( 0.973 0.303 1.269) 1.627 4.579 ( -0.445 -1.377 0.185) 1.459 4.627 ( -1.934 1.884 -0.515) 2.749 4.665 ( -5.019 -0.589 -0.843) 5.124 4.812 ( -0.354 0.008 -1.353) 1.398 4.985 ( 2.771 -0.180 0.829) 2.898 5.018 ( 0.588 -0.339 -0.116) 0.688 5.078 ( -2.419 0.318 1.069) 2.664 5.193 ( -2.436 0.073 -3.116) 3.956 5.842 ( 5.854 -0.036 6.682) 8.884 ======================= Grid point 137 (61/78) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 0.000 0.000 -19.862) 19.862 0.575 ( 0.000 0.000 -19.862) 19.862 1.158 ( 0.000 0.000 -36.617) 36.617 1.684 ( 0.000 0.000 -2.064) 2.064 1.691 ( -0.000 -0.000 1.733) 1.733 1.691 ( -0.000 -0.000 1.733) 1.733 2.061 ( -0.000 -0.000 8.264) 8.264 2.321 ( -0.000 -0.000 3.932) 3.932 2.321 ( -0.000 -0.000 3.932) 3.932 2.516 ( 0.000 0.000 -3.211) 3.211 2.549 ( -0.000 -0.000 3.135) 3.135 2.765 ( -0.000 -0.000 2.372) 2.372 2.785 ( -0.000 -0.000 3.341) 3.341 2.785 ( -0.000 -0.000 3.341) 3.341 3.027 ( 0.000 0.000 -0.961) 0.961 3.027 ( 0.000 0.000 -0.961) 0.961 3.069 ( 0.000 0.000 -3.605) 3.605 3.271 ( -0.000 -0.000 0.811) 0.811 3.271 ( -0.000 -0.000 0.811) 0.811 3.370 ( 0.000 0.000 -1.745) 1.745 3.456 ( 0.000 0.000 -4.909) 4.909 3.637 ( -0.000 -0.000 1.414) 1.414 3.772 ( -0.000 -0.000 0.984) 0.984 3.772 ( -0.000 -0.000 0.984) 0.984 3.775 ( 0.000 0.000 -3.894) 3.894 3.924 ( -0.000 -0.000 0.528) 0.528 3.924 ( -0.000 -0.000 0.528) 0.528 4.041 ( 0.000 0.000 -3.058) 3.058 4.149 ( -0.000 -0.000 6.281) 6.281 4.226 ( 0.000 0.000 -0.033) 0.033 4.226 ( 0.000 0.000 -0.033) 0.033 4.395 ( -0.000 -0.000 4.015) 4.015 4.540 ( -0.000 -0.000 1.582) 1.582 4.582 ( 0.000 0.000 -2.056) 2.056 4.606 ( -0.000 -0.000 0.190) 0.190 4.606 ( -0.000 -0.000 0.190) 0.190 4.787 ( 0.000 0.000 -1.612) 1.612 5.010 ( 0.000 0.000 -1.461) 1.461 5.010 ( 0.000 0.000 -1.461) 1.461 5.067 ( -0.000 -0.000 1.630) 1.630 5.142 ( 0.000 0.000 -1.955) 1.955 5.982 ( -0.000 -0.000 5.552) 5.552 ======================= Grid point 156 (62/78) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( -0.000 0.000 0.000) 0.000 1.524 ( -0.000 0.000 0.000) 0.000 1.528 ( -0.000 0.000 -0.000) 0.000 1.798 ( -0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.874 ( -0.000 -0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 2.054 ( -0.000 0.000 -0.000) 0.000 2.379 ( -0.000 -0.000 0.000) 0.000 2.393 ( -0.000 0.000 0.000) 0.000 2.550 ( -0.000 0.000 0.000) 0.000 2.766 ( -0.000 0.000 0.000) 0.000 2.904 ( -0.000 0.000 0.000) 0.000 2.913 ( 0.000 -0.000 0.000) 0.000 2.987 ( -0.000 0.000 -0.000) 0.000 3.017 ( -0.000 0.000 0.000) 0.000 3.079 ( -0.000 0.000 -0.000) 0.000 3.110 ( -0.000 0.000 0.000) 0.000 3.259 ( -0.000 -0.000 0.000) 0.000 3.287 ( -0.000 0.000 0.000) 0.000 3.373 ( -0.000 -0.000 0.000) 0.000 3.391 ( -0.000 0.000 0.000) 0.000 3.521 ( -0.000 -0.000 0.000) 0.000 3.527 ( -0.000 0.000 0.000) 0.000 3.655 ( -0.000 0.000 0.000) 0.000 3.799 ( -0.000 0.000 0.000) 0.000 3.927 ( -0.000 0.000 0.000) 0.000 3.952 ( -0.000 0.000 -0.000) 0.000 4.028 ( -0.000 0.000 0.000) 0.000 4.045 ( -0.000 0.000 0.000) 0.000 4.479 ( -0.000 0.000 0.000) 0.000 4.541 ( 0.000 0.000 0.000) 0.000 4.555 ( -0.000 0.000 -0.000) 0.000 4.609 ( -0.000 0.000 -0.000) 0.000 4.850 ( -0.000 0.000 -0.000) 0.000 4.923 ( -0.000 0.000 -0.000) 0.000 4.929 ( 0.000 0.000 0.000) 0.000 4.971 ( -0.000 0.000 0.000) 0.000 5.123 ( -0.000 0.000 0.000) 0.000 5.173 ( -0.000 0.000 -0.000) 0.000 5.270 ( -0.000 0.000 -0.000) 0.000 5.300 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 163 (63/78) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 14.959 -4.572 -0.000) 15.642 1.052 ( 16.165 0.004 -0.000) 16.165 1.587 ( 5.209 -0.117 -0.000) 5.210 1.639 ( -0.972 0.190 0.000) 0.991 1.720 ( -0.372 -1.885 -0.000) 1.921 1.870 ( 2.701 4.289 0.000) 5.069 2.031 ( 3.340 2.178 -0.000) 3.987 2.155 ( 0.990 1.388 0.000) 1.705 2.285 ( -4.608 -0.424 0.000) 4.628 2.422 ( -3.578 0.837 0.000) 3.675 2.528 ( -4.670 -5.525 -0.000) 7.235 2.672 ( -4.824 1.229 0.000) 4.978 2.715 ( -4.566 -1.939 0.000) 4.961 2.811 ( 1.923 1.588 -0.000) 2.493 2.930 ( 0.172 3.306 0.000) 3.311 3.034 ( 1.930 0.824 -0.000) 2.098 3.066 ( -0.023 -0.456 -0.000) 0.457 3.190 ( 1.202 -1.628 -0.000) 2.024 3.333 ( 3.890 -0.959 -0.000) 4.007 3.387 ( 1.472 1.420 -0.000) 2.045 3.526 ( 2.712 -0.715 -0.000) 2.804 3.650 ( 1.668 2.947 0.000) 3.387 3.687 ( 1.836 1.518 -0.000) 2.383 3.740 ( 1.653 -6.183 -0.000) 6.400 3.885 ( -1.544 1.074 0.000) 1.881 3.888 ( -0.197 2.245 0.000) 2.254 3.987 ( -2.138 -2.591 -0.000) 3.359 4.035 ( 0.542 0.586 0.000) 0.798 4.248 ( 0.123 -0.979 -0.000) 0.987 4.293 ( -3.592 0.598 0.000) 3.642 4.339 ( -1.374 2.472 0.000) 2.829 4.408 ( -1.061 -4.104 -0.000) 4.239 4.489 ( -0.022 -2.573 -0.000) 2.573 4.579 ( 1.412 0.550 -0.000) 1.516 4.665 ( -1.175 0.678 0.000) 1.356 4.723 ( -1.898 3.535 0.000) 4.012 4.778 ( -5.027 -1.160 0.000) 5.159 4.891 ( 1.478 -0.651 -0.000) 1.614 5.012 ( 3.710 1.787 -0.000) 4.118 5.090 ( 1.407 -0.240 -0.000) 1.428 5.141 ( 0.451 -1.869 -0.000) 1.923 5.485 ( -6.193 1.516 0.000) 6.376 ======================= Grid point 171 (64/78) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 9.900 -6.718 -0.000) 11.964 1.278 ( 12.145 -3.463 -0.000) 12.629 1.551 ( -5.206 2.134 0.000) 5.626 1.635 ( 0.977 4.402 0.000) 4.509 1.782 ( 1.804 -6.831 -0.000) 7.065 1.803 ( -1.596 2.538 0.000) 2.998 2.005 ( -3.090 -0.795 0.000) 3.191 2.148 ( -5.124 0.676 0.000) 5.169 2.354 ( 9.641 -0.391 -0.000) 9.649 2.373 ( -2.600 -0.281 0.000) 2.615 2.484 ( -8.359 0.129 0.000) 8.360 2.556 ( -5.625 -1.981 0.000) 5.963 2.689 ( -2.410 -2.218 0.000) 3.275 2.808 ( -1.007 2.144 0.000) 2.369 2.919 ( 2.060 -1.932 -0.000) 2.825 3.074 ( 3.992 -0.074 -0.000) 3.992 3.147 ( 9.543 1.452 -0.000) 9.653 3.237 ( 2.577 0.042 -0.000) 2.577 3.333 ( 3.952 5.047 0.000) 6.410 3.420 ( 3.085 2.771 -0.000) 4.147 3.528 ( 1.403 5.045 0.000) 5.237 3.631 ( 2.447 2.118 -0.000) 3.236 3.668 ( 0.453 3.516 0.000) 3.545 3.802 ( -0.410 6.727 0.000) 6.739 3.825 ( 0.572 2.806 0.000) 2.864 3.851 ( 2.407 -3.025 -0.000) 3.866 3.992 ( -2.707 -2.717 -0.000) 3.835 4.046 ( -0.354 -1.400 -0.000) 1.444 4.248 ( -4.078 -1.773 0.000) 4.447 4.290 ( -2.439 -0.158 0.000) 2.444 4.325 ( 2.273 -4.841 -0.000) 5.349 4.405 ( -6.118 -2.282 0.000) 6.530 4.517 ( 0.077 -1.397 -0.000) 1.399 4.585 ( -1.685 -0.881 0.000) 1.901 4.643 ( -1.580 -0.327 0.000) 1.614 4.681 ( -2.498 -1.864 0.000) 3.117 4.724 ( -1.628 -0.076 0.000) 1.629 4.900 ( 0.309 1.470 0.000) 1.502 5.048 ( 4.625 1.567 -0.000) 4.883 5.120 ( 1.263 0.062 -0.000) 1.265 5.192 ( 0.637 -5.037 -0.000) 5.078 5.364 ( -6.654 2.574 0.000) 7.135 ======================= Grid point 172 (65/78) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 11.754 -3.137 2.608) 12.442 1.289 ( 11.006 -0.556 4.619) 11.949 1.554 ( -3.254 1.322 -3.427) 4.908 1.653 ( 1.142 -1.616 -1.083) 2.256 1.715 ( 1.542 -1.425 0.479) 2.153 1.866 ( -3.280 5.305 1.283) 6.368 2.024 ( -2.594 1.500 1.264) 3.252 2.156 ( -6.447 0.881 -1.025) 6.587 2.286 ( 1.004 -2.805 -2.881) 4.144 2.404 ( -0.104 -2.262 1.681) 2.820 2.487 ( -2.182 0.694 4.023) 4.629 2.547 ( -4.224 0.514 -0.847) 4.338 2.710 ( -3.746 -0.833 5.300) 6.544 2.848 ( -0.569 2.353 0.900) 2.583 2.930 ( 3.026 1.730 1.258) 3.705 3.061 ( 2.895 -0.463 -1.168) 3.156 3.148 ( 7.324 -1.859 1.077) 7.633 3.220 ( 5.018 0.846 -2.247) 5.563 3.374 ( 3.468 -0.952 -1.210) 3.795 3.412 ( 4.665 -0.473 -2.139) 5.154 3.562 ( 3.131 0.822 -1.016) 3.393 3.628 ( 0.451 2.655 -4.014) 4.834 3.692 ( 0.275 -0.246 -1.467) 1.513 3.790 ( 1.284 -2.920 0.611) 3.248 3.846 ( -0.804 -0.334 -2.795) 2.927 3.902 ( 0.750 1.493 2.115) 2.696 3.940 ( -1.593 -0.353 -1.936) 2.532 4.026 ( -1.442 -0.486 -0.489) 1.598 4.161 ( -2.794 -2.287 -8.396) 9.139 4.227 ( -1.712 0.428 -1.397) 2.251 4.340 ( -0.563 0.079 0.219) 0.609 4.389 ( -2.094 1.378 1.923) 3.160 4.490 ( -0.243 -1.793 -0.009) 1.810 4.569 ( -0.554 0.495 -1.008) 1.252 4.658 ( -3.838 0.228 1.173) 4.020 4.721 ( -2.672 0.432 4.767) 5.482 4.743 ( -1.315 1.191 2.474) 3.045 4.922 ( -0.077 -1.089 0.946) 1.445 5.074 ( 1.318 0.529 -1.492) 2.060 5.118 ( 3.962 -0.073 0.928) 4.070 5.160 ( 0.665 -1.050 3.838) 4.034 5.403 ( -6.766 1.163 1.446) 7.016 ======================= Grid point 178 (66/78) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( -3.361 6.060 0.000) 6.930 1.366 ( 0.673 0.386 -0.000) 0.776 1.508 ( 1.363 -3.972 -0.000) 4.199 1.594 ( 5.933 3.940 -0.000) 7.122 1.730 ( -2.693 3.094 0.000) 4.102 1.937 ( 1.443 -5.532 -0.000) 5.717 2.017 ( 0.682 -5.322 -0.000) 5.365 2.100 ( -2.888 -3.194 -0.000) 4.306 2.273 ( -8.148 -1.852 0.000) 8.355 2.340 ( -4.156 1.270 0.000) 4.345 2.510 ( 3.142 -2.154 -0.000) 3.810 2.577 ( -1.623 -6.741 -0.000) 6.934 2.642 ( -3.711 6.328 0.000) 7.336 2.812 ( -1.697 -8.160 -0.000) 8.335 3.025 ( 5.534 -2.175 -0.000) 5.946 3.119 ( -1.114 13.591 0.000) 13.637 3.149 ( 6.453 0.788 -0.000) 6.501 3.198 ( 5.473 5.813 0.000) 7.984 3.373 ( 3.342 7.724 0.000) 8.416 3.429 ( 5.353 0.660 -0.000) 5.394 3.521 ( 8.825 1.679 -0.000) 8.984 3.592 ( 0.872 5.950 0.000) 6.013 3.623 ( 2.210 3.714 0.000) 4.321 3.742 ( 0.106 1.638 0.000) 1.641 3.836 ( 2.580 0.637 -0.000) 2.657 3.868 ( -1.151 1.793 0.000) 2.131 4.010 ( -1.212 -3.792 -0.000) 3.981 4.065 ( -1.983 -3.074 -0.000) 3.658 4.213 ( -3.125 -1.136 0.000) 3.325 4.270 ( -3.773 -2.802 0.000) 4.700 4.346 ( -2.923 -0.702 0.000) 3.006 4.407 ( -1.319 -3.661 -0.000) 3.891 4.503 ( -1.301 1.693 0.000) 2.135 4.596 ( -1.415 -3.647 -0.000) 3.912 4.626 ( -3.961 -2.767 0.000) 4.831 4.665 ( -2.806 -3.502 -0.000) 4.487 4.751 ( 1.532 -0.554 -0.000) 1.629 4.882 ( 1.568 2.219 0.000) 2.717 5.078 ( 2.592 1.742 -0.000) 3.123 5.125 ( 0.486 0.474 -0.000) 0.679 5.237 ( -4.748 2.878 0.000) 5.553 5.294 ( 0.381 -6.744 -0.000) 6.754 ======================= Grid point 180 (67/78) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 5.705 -2.912 0.564) 6.430 1.409 ( 1.914 0.285 1.813) 2.652 1.484 ( -1.466 0.260 -0.316) 1.522 1.661 ( 0.004 3.960 -1.682) 4.302 1.765 ( 1.506 -1.027 2.231) 2.881 1.823 ( 2.766 -3.484 -3.519) 5.672 1.985 ( -2.490 -0.185 1.939) 3.161 2.081 ( -2.445 -0.694 0.110) 2.544 2.269 ( -4.737 0.694 -0.612) 4.827 2.346 ( -6.938 1.408 -0.589) 7.104 2.443 ( -3.011 -3.489 -0.965) 4.709 2.556 ( -1.518 -3.844 5.037) 6.516 2.719 ( 0.450 -3.952 5.501) 6.788 2.781 ( -4.042 2.823 4.179) 6.463 2.991 ( 4.695 -1.147 -1.388) 5.028 3.135 ( 8.528 0.458 -1.353) 8.647 3.243 ( 4.626 4.522 -3.220) 7.226 3.293 ( 5.743 3.992 0.836) 7.044 3.415 ( 6.427 0.523 -0.796) 6.497 3.456 ( 3.382 4.800 -1.440) 6.046 3.556 ( 4.171 3.533 -1.278) 5.614 3.623 ( 2.118 1.756 -4.672) 5.422 3.671 ( 2.019 4.638 -1.188) 5.196 3.779 ( -0.503 3.049 -2.552) 4.008 3.807 ( -0.821 2.321 -1.337) 2.802 3.912 ( 1.102 0.035 1.823) 2.130 3.946 ( -1.469 -3.200 -0.425) 3.547 4.019 ( -2.156 -1.902 -1.168) 3.103 4.127 ( -3.032 -0.364 -6.271) 6.975 4.249 ( -1.241 -2.150 -1.061) 2.700 4.305 ( -5.233 -2.219 -0.871) 5.750 4.371 ( -0.364 -2.564 1.742) 3.121 4.526 ( 0.046 -2.296 -0.470) 2.344 4.551 ( -3.182 -1.989 0.500) 3.786 4.604 ( -3.375 -0.250 2.336) 4.112 4.660 ( -4.055 -1.634 4.350) 6.167 4.768 ( 2.620 0.318 1.613) 3.093 4.917 ( -0.072 1.026 0.763) 1.281 5.097 ( 0.019 -2.183 -1.270) 2.526 5.140 ( -0.141 0.767 1.654) 1.828 5.201 ( 1.574 -1.616 1.177) 2.545 5.306 ( -3.109 1.598 3.174) 4.722 ======================= Grid point 181 (68/78) ======================= q-point: (-0.25 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 5.755 -1.231 2.259) 6.304 1.420 ( 0.055 0.388 -1.439) 1.491 1.459 ( 1.053 -0.338 -2.761) 2.975 1.607 ( -0.975 -3.316 -3.375) 4.831 1.755 ( -3.163 5.503 -4.106) 7.559 1.860 ( 5.186 0.343 5.833) 7.812 1.982 ( -7.381 -0.638 -1.793) 7.623 2.116 ( 3.503 -0.512 3.763) 5.166 2.247 ( -2.861 -0.467 1.147) 3.118 2.372 ( -4.292 -1.919 0.879) 4.783 2.446 ( -5.470 1.527 5.533) 7.929 2.596 ( -4.872 0.398 4.377) 6.562 2.770 ( 0.963 -0.119 4.443) 4.548 2.871 ( 0.305 -1.272 4.223) 4.421 2.963 ( -1.807 2.572 -2.756) 4.180 3.116 ( 9.132 0.164 -2.984) 9.609 3.208 ( 5.467 0.338 -5.842) 8.008 3.280 ( 7.863 -1.905 -1.751) 8.278 3.378 ( 2.537 -0.748 -4.850) 5.525 3.460 ( 5.153 -0.446 -2.357) 5.684 3.553 ( 0.335 3.054 -4.462) 5.417 3.603 ( 4.003 0.107 -0.432) 4.028 3.673 ( 2.132 -0.982 -2.105) 3.153 3.771 ( -0.690 1.769 -1.670) 2.529 3.820 ( 0.737 -1.163 -0.567) 1.489 3.891 ( -0.789 -0.714 -0.596) 1.219 3.935 ( -0.376 -2.087 -1.347) 2.512 3.999 ( -0.909 1.720 -2.998) 3.574 4.063 ( -0.859 -0.305 1.119) 1.443 4.188 ( -1.587 -2.985 -0.533) 3.422 4.332 ( -1.797 3.040 1.411) 3.802 4.380 ( -3.336 0.569 0.996) 3.528 4.459 ( -0.077 -1.134 -2.801) 3.023 4.555 ( -2.881 1.356 0.902) 3.310 4.645 ( -1.706 -0.947 3.804) 4.276 4.725 ( -4.697 0.681 4.173) 6.319 4.795 ( 1.077 0.255 2.014) 2.298 4.918 ( 0.345 -1.784 -0.501) 1.885 5.037 ( 0.007 1.081 -3.126) 3.308 5.115 ( -1.465 -0.601 -2.009) 2.558 5.279 ( -0.989 0.281 4.881) 4.989 5.388 ( 0.605 0.180 7.298) 7.325 ======================= Grid point 186 (69/78) ======================= q-point: ( 0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -3.628 12.132 0.000) 12.663 1.265 ( -2.027 11.331 0.000) 11.511 1.587 ( 0.660 -4.045 -0.000) 4.099 1.641 ( 2.468 2.817 0.000) 3.745 1.683 ( 1.004 -0.522 -0.000) 1.132 1.924 ( -5.399 -1.604 0.000) 5.632 2.083 ( -6.318 -3.984 0.000) 7.469 2.151 ( 1.995 -6.576 -0.000) 6.872 2.299 ( 0.977 3.519 0.000) 3.652 2.340 ( 4.734 -7.576 -0.000) 8.934 2.456 ( -4.622 5.883 0.000) 7.482 2.593 ( 2.652 -2.640 -0.000) 3.742 2.651 ( -2.303 -7.138 -0.000) 7.500 2.899 ( -4.775 -4.189 0.000) 6.352 2.925 ( 0.343 5.517 0.000) 5.528 3.081 ( -0.606 5.124 0.000) 5.160 3.093 ( 2.825 3.023 0.000) 4.138 3.251 ( 0.209 7.315 0.000) 7.318 3.321 ( 6.886 2.494 -0.000) 7.324 3.422 ( 1.311 3.436 0.000) 3.678 3.550 ( 1.665 3.717 0.000) 4.073 3.637 ( 7.853 1.782 -0.000) 8.052 3.680 ( 6.427 0.028 -0.000) 6.427 3.734 ( -1.154 0.405 0.000) 1.223 3.824 ( 1.542 0.681 -0.000) 1.686 3.857 ( 3.626 1.269 -0.000) 3.841 4.019 ( -5.238 -1.666 0.000) 5.496 4.053 ( -2.043 -0.923 0.000) 2.242 4.229 ( -0.713 -3.756 -0.000) 3.823 4.264 ( -2.884 -3.505 -0.000) 4.539 4.336 ( 0.246 -0.357 -0.000) 0.434 4.396 ( -3.955 -1.381 0.000) 4.189 4.470 ( 0.313 1.020 0.000) 1.067 4.602 ( -0.740 0.271 0.000) 0.788 4.644 ( -1.135 -3.584 -0.000) 3.759 4.700 ( -0.804 -4.719 -0.000) 4.787 4.753 ( -3.043 -1.775 0.000) 3.523 4.887 ( 2.497 1.536 -0.000) 2.932 5.071 ( 1.395 3.308 0.000) 3.590 5.124 ( -1.528 -0.013 0.000) 1.528 5.141 ( -1.262 2.775 0.000) 3.048 5.400 ( 0.123 -7.239 -0.000) 7.240 ======================= Grid point 187 (70/78) ======================= q-point: ( 0.50 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( -2.133 8.178 1.468) 8.578 1.393 ( 0.545 3.805 1.849) 4.266 1.516 ( -0.208 -3.480 -1.278) 3.713 1.632 ( 1.105 0.349 -4.298) 4.452 1.750 ( 2.097 5.226 5.180) 7.651 1.910 ( -5.883 -3.503 -1.182) 6.948 1.995 ( 1.164 -6.203 -2.738) 6.880 2.083 ( -0.810 -0.623 0.883) 1.351 2.226 ( 0.771 -2.514 -0.725) 2.727 2.308 ( 0.501 -3.473 2.499) 4.308 2.475 ( -2.516 -5.779 -2.713) 6.863 2.580 ( -4.230 -2.669 3.797) 6.279 2.678 ( -0.662 2.676 7.859) 8.328 2.807 ( -0.316 -5.908 2.511) 6.427 3.036 ( -1.976 -1.124 -1.559) 2.757 3.117 ( 0.854 12.172 0.141) 12.203 3.220 ( 4.013 8.466 -0.650) 9.392 3.297 ( 6.691 3.575 -2.676) 8.044 3.378 ( 1.333 5.867 -1.746) 6.265 3.476 ( 1.842 5.322 -1.359) 5.793 3.598 ( 2.782 3.200 -2.143) 4.751 3.643 ( 4.434 -0.172 -1.628) 4.726 3.660 ( 4.533 2.365 -1.944) 5.470 3.753 ( 2.876 0.853 0.701) 3.081 3.793 ( 0.904 0.422 -4.033) 4.154 3.906 ( 1.488 1.299 1.322) 2.377 3.963 ( -3.820 -2.372 -3.005) 5.409 4.017 ( -1.678 -1.758 0.701) 2.530 4.115 ( -1.299 -2.286 -6.387) 6.907 4.217 ( -2.909 -1.914 -1.541) 3.808 4.320 ( -0.548 -2.401 0.554) 2.524 4.398 ( -2.727 -3.332 1.823) 4.675 4.499 ( -2.380 1.186 0.749) 2.763 4.559 ( -1.469 -2.327 0.271) 2.766 4.604 ( -0.924 -4.356 1.249) 4.625 4.674 ( -1.348 -4.549 4.546) 6.571 4.770 ( -0.171 1.689 1.728) 2.423 4.909 ( 1.163 0.938 -0.298) 1.524 5.101 ( -2.037 0.162 -1.162) 2.350 5.137 ( 0.148 -1.281 0.864) 1.552 5.188 ( -0.216 3.737 2.840) 4.699 5.322 ( 0.766 -4.631 2.509) 5.322 ======================= Grid point 188 (71/78) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 0.413 1.361 -2.072) 2.513 1.402 ( -1.087 -1.886 -2.194) 3.091 1.495 ( 0.093 0.111 0.878) 0.890 1.592 ( 0.264 4.512 -3.883) 5.959 1.743 ( 0.144 -6.652 -6.422) 9.247 1.856 ( -5.486 -3.631 1.988) 6.873 1.979 ( 4.240 3.826 4.826) 7.477 2.131 ( 2.911 4.899 1.065) 5.797 2.233 ( 0.875 -1.290 0.244) 1.578 2.320 ( -3.421 -0.362 6.225) 7.112 2.411 ( -3.082 -4.645 4.763) 7.333 2.548 ( -6.448 -6.733 4.468) 10.338 2.801 ( 1.066 0.863 0.719) 1.549 2.846 ( 0.416 1.612 7.877) 8.051 2.952 ( -2.615 -3.976 -2.977) 5.613 3.198 ( 5.400 5.038 -10.015) 12.443 3.253 ( 4.930 3.826 -3.084) 6.961 3.344 ( 1.934 4.541 -3.252) 5.911 3.412 ( -0.243 1.602 -4.694) 4.966 3.475 ( 4.460 2.178 -0.734) 5.017 3.548 ( 1.226 0.433 -5.869) 6.011 3.656 ( 5.204 3.402 0.166) 6.220 3.702 ( 0.846 4.803 -0.320) 4.887 3.736 ( 3.556 -0.084 -1.681) 3.934 3.803 ( 2.163 2.619 0.189) 3.402 3.902 ( -1.374 0.022 -1.271) 1.872 3.917 ( -2.977 -1.591 0.548) 3.420 3.997 ( -0.849 -2.448 -3.012) 3.973 4.056 ( 1.191 1.208 0.672) 1.824 4.197 ( -3.444 1.134 -1.005) 3.763 4.282 ( -0.767 -5.330 2.153) 5.799 4.365 ( -1.261 -1.029 0.784) 1.806 4.474 ( -3.111 -2.411 -2.985) 4.940 4.535 ( -0.480 -2.117 1.252) 2.506 4.638 ( -1.810 0.508 4.974) 5.317 4.679 ( -1.818 -3.493 3.797) 5.470 4.806 ( 0.435 0.252 0.871) 1.006 4.919 ( 0.746 2.101 -0.406) 2.266 5.063 ( -0.000 -3.452 -2.434) 4.224 5.080 ( -4.279 -1.310 -1.691) 4.784 5.266 ( 0.348 0.099 1.908) 1.942 5.398 ( 1.949 1.907 10.066) 10.429 ======================= Grid point 189 (72/78) ======================= q-point: (-0.25 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -1.546 0.812 -10.744) 10.885 1.295 ( -2.781 -0.841 -9.493) 9.928 1.513 ( 1.553 0.241 1.917) 2.479 1.596 ( 3.937 -2.518 -0.182) 4.677 1.658 ( -2.502 2.634 -1.687) 4.005 1.836 ( -7.601 -0.292 2.217) 7.923 2.090 ( 8.634 1.357 5.560) 10.359 2.184 ( 0.487 -4.229 0.988) 4.370 2.254 ( -2.631 3.459 3.785) 5.763 2.397 ( 1.678 -1.007 6.700) 6.980 2.501 ( -2.059 0.590 8.805) 9.061 2.567 ( -6.960 -0.181 4.498) 8.289 2.678 ( -3.395 -0.119 -14.581) 14.971 2.937 ( 3.516 -0.252 0.264) 3.535 2.969 ( -0.383 0.467 5.822) 5.853 3.043 ( -0.613 -0.108 -10.627) 10.645 3.240 ( 5.845 0.104 -3.677) 6.906 3.312 ( 1.429 -1.358 -4.500) 4.913 3.324 ( 1.061 1.236 -4.621) 4.900 3.480 ( 0.252 0.065 -3.218) 3.229 3.528 ( 3.350 0.161 0.933) 3.481 3.679 ( 5.804 -0.361 -1.419) 5.986 3.718 ( 3.673 -0.766 0.657) 3.809 3.753 ( -0.451 1.038 -0.287) 1.168 3.833 ( 2.140 1.233 -0.484) 2.517 3.883 ( 0.022 0.508 -1.719) 1.793 3.900 ( -0.043 -3.146 1.027) 3.310 3.951 ( -2.287 1.281 -0.368) 2.647 4.100 ( 2.920 0.481 1.692) 3.409 4.182 ( -0.164 -1.768 1.054) 2.065 4.275 ( -6.712 1.128 0.567) 6.830 4.389 ( -2.119 1.063 -3.566) 4.282 4.410 ( 0.347 -1.083 3.886) 4.049 4.545 ( -0.712 0.528 1.324) 1.593 4.667 ( -0.454 -0.828 0.437) 1.041 4.698 ( -4.177 0.610 0.580) 4.261 4.815 ( -0.157 0.100 0.627) 0.654 4.943 ( 2.219 -0.976 1.268) 2.736 5.010 ( 0.278 1.116 -0.647) 1.319 5.055 ( -4.013 -0.474 -0.156) 4.044 5.269 ( -1.228 0.088 -1.287) 1.781 5.573 ( 2.866 -0.013 11.593) 11.942 ======================= Grid point 197 (73/78) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 0.000 0.000 -15.811) 15.811 1.083 ( 0.000 0.000 -15.811) 15.811 1.536 ( -0.000 -0.000 0.525) 0.525 1.641 ( -0.000 -0.000 1.220) 1.220 1.641 ( -0.000 -0.000 1.220) 1.220 1.846 ( -0.000 -0.000 6.239) 6.239 2.210 ( -0.000 -0.000 2.947) 2.947 2.210 ( -0.000 -0.000 2.947) 2.947 2.227 ( 0.000 0.000 -18.356) 18.356 2.374 ( 0.000 0.000 -0.533) 0.533 2.570 ( -0.000 -0.000 6.466) 6.466 2.615 ( -0.000 -0.000 8.479) 8.479 2.615 ( -0.000 -0.000 8.479) 8.479 2.809 ( 0.000 0.000 -14.112) 14.112 3.034 ( -0.000 -0.000 2.757) 2.757 3.034 ( -0.000 -0.000 2.757) 2.757 3.233 ( 0.000 0.000 -5.281) 5.281 3.264 ( 0.000 0.000 -2.234) 2.234 3.264 ( 0.000 0.000 -2.234) 2.234 3.438 ( 0.000 0.000 -2.745) 2.745 3.574 ( -0.000 -0.000 1.595) 1.595 3.654 ( 0.000 0.000 -7.650) 7.650 3.746 ( -0.000 -0.000 0.655) 0.655 3.746 ( -0.000 -0.000 0.655) 0.655 3.847 ( 0.000 0.000 -1.171) 1.171 3.908 ( -0.000 -0.000 1.104) 1.104 3.908 ( -0.000 -0.000 1.104) 1.104 3.960 ( -0.000 -0.000 4.468) 4.468 4.172 ( 0.000 0.000 -1.912) 1.912 4.201 ( -0.000 -0.000 1.475) 1.475 4.201 ( -0.000 -0.000 1.475) 1.475 4.326 ( 0.000 0.000 -0.767) 0.767 4.471 ( -0.000 -0.000 3.428) 3.428 4.565 ( -0.000 -0.000 1.923) 1.923 4.647 ( 0.000 0.000 -2.395) 2.395 4.647 ( 0.000 0.000 -2.395) 2.395 4.818 ( 0.000 0.000 -0.037) 0.037 5.000 ( -0.000 -0.000 2.643) 2.643 5.018 ( -0.000 -0.000 0.741) 0.741 5.018 ( -0.000 -0.000 0.741) 0.741 5.226 ( 0.000 0.000 -3.315) 3.315 5.753 ( -0.000 -0.000 10.595) 10.595 ======================= Grid point 242 (74/78) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 8.370 -2.053 -0.000) 8.618 1.388 ( 6.377 -0.705 -0.000) 6.416 1.513 ( -4.386 1.913 0.000) 4.785 1.700 ( -0.659 -1.837 -0.000) 1.951 1.733 ( 5.246 -0.950 -0.000) 5.331 1.847 ( 1.331 2.954 0.000) 3.240 1.974 ( -1.894 2.895 0.000) 3.460 2.076 ( -4.751 0.039 0.000) 4.751 2.275 ( -8.325 -1.745 0.000) 8.506 2.325 ( -3.248 -4.797 -0.000) 5.793 2.475 ( -8.185 3.448 0.000) 8.881 2.494 ( -0.445 2.005 0.000) 2.054 2.617 ( 2.032 -2.607 -0.000) 3.305 2.778 ( -4.953 0.981 0.000) 5.049 3.008 ( 3.636 2.102 -0.000) 4.200 3.135 ( 9.573 -0.959 -0.000) 9.621 3.270 ( 9.598 -3.138 -0.000) 10.098 3.341 ( 7.715 2.823 -0.000) 8.216 3.428 ( 3.674 -1.130 -0.000) 3.844 3.498 ( 5.433 0.031 -0.000) 5.433 3.620 ( 4.171 2.340 -0.000) 4.783 3.678 ( 0.857 0.310 -0.000) 0.911 3.708 ( 1.266 1.139 -0.000) 1.703 3.806 ( 1.219 -7.035 -0.000) 7.139 3.852 ( -0.778 0.232 0.000) 0.811 3.895 ( 0.629 4.657 0.000) 4.699 3.912 ( -3.404 0.322 0.000) 3.420 4.019 ( -2.332 -0.728 0.000) 2.443 4.176 ( -4.009 0.210 0.000) 4.015 4.207 ( -3.041 -4.237 -0.000) 5.216 4.309 ( -3.123 4.241 0.000) 5.267 4.330 ( -1.698 -1.273 0.000) 2.122 4.490 ( 0.246 -1.399 -0.000) 1.421 4.560 ( -4.598 0.712 0.000) 4.652 4.582 ( -3.432 0.537 0.000) 3.474 4.620 ( -4.430 0.227 0.000) 4.436 4.756 ( 3.990 -0.213 -0.000) 3.996 4.920 ( 1.188 0.244 -0.000) 1.213 5.102 ( -0.281 0.689 0.000) 0.744 5.120 ( -0.041 -1.030 -0.000) 1.031 5.177 ( 3.316 -0.401 -0.000) 3.340 5.301 ( -5.599 0.779 0.000) 5.653 ======================= Grid point 250 (75/78) ======================= q-point: ( 0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -1.426 4.310 0.000) 4.540 1.396 ( 2.685 -1.033 -0.000) 2.877 1.486 ( 0.534 -1.055 -0.000) 1.182 1.685 ( -1.178 0.127 0.000) 1.185 1.770 ( 4.279 5.025 0.000) 6.600 1.885 ( -1.149 -3.226 -0.000) 3.424 1.965 ( 0.313 -1.535 -0.000) 1.567 2.070 ( 3.056 -0.196 -0.000) 3.062 2.165 ( -5.126 -0.249 0.000) 5.132 2.303 ( -2.751 0.974 0.000) 2.918 2.412 ( -4.487 -7.923 -0.000) 9.105 2.464 ( -5.086 -5.952 -0.000) 7.829 2.689 ( -0.826 4.214 0.000) 4.294 2.710 ( 1.406 -2.875 -0.000) 3.200 3.021 ( -0.979 -1.927 -0.000) 2.162 3.278 ( 6.007 5.197 -0.000) 7.943 3.320 ( 4.933 8.110 0.000) 9.492 3.371 ( 7.003 5.051 -0.000) 8.634 3.471 ( 0.677 3.423 0.000) 3.489 3.541 ( 4.138 2.059 -0.000) 4.622 3.633 ( 5.249 1.187 -0.000) 5.381 3.706 ( 4.160 1.397 -0.000) 4.388 3.712 ( 2.297 6.354 0.000) 6.756 3.770 ( -0.924 3.484 0.000) 3.604 3.834 ( 0.216 -0.760 -0.000) 0.790 3.890 ( -1.063 -0.183 0.000) 1.079 3.923 ( -1.315 -5.350 -0.000) 5.509 3.999 ( -3.522 -2.146 0.000) 4.124 4.136 ( -1.876 -1.704 0.000) 2.534 4.203 ( -4.306 1.274 0.000) 4.491 4.269 ( -0.476 -5.904 -0.000) 5.923 4.335 ( -3.018 -2.460 0.000) 3.893 4.506 ( -2.146 -3.375 -0.000) 4.000 4.514 ( -1.758 2.020 0.000) 2.678 4.547 ( -0.498 -3.635 -0.000) 3.669 4.586 ( -2.845 -2.331 0.000) 3.678 4.795 ( 2.036 2.459 0.000) 3.193 4.928 ( 1.796 1.331 -0.000) 2.236 5.100 ( -0.782 -0.893 -0.000) 1.187 5.108 ( -1.792 -1.308 0.000) 2.219 5.231 ( -1.817 2.357 0.000) 2.976 5.237 ( 1.812 -2.662 -0.000) 3.220 ======================= Grid point 252 (76/78) ======================= q-point: (-0.38 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 3.950 -0.680 0.388) 4.027 1.417 ( -1.628 0.317 -0.376) 1.701 1.485 ( 0.435 0.268 0.266) 0.576 1.665 ( 1.080 -1.099 -2.150) 2.645 1.800 ( -1.052 2.788 -5.950) 6.655 1.819 ( -1.350 -1.391 -0.096) 1.941 1.968 ( 2.661 0.050 1.081) 2.873 2.117 ( 5.954 1.085 5.379) 8.097 2.208 ( -3.812 -2.105 2.824) 5.190 2.283 ( -1.902 -0.381 0.248) 1.956 2.342 ( -6.219 0.751 -1.832) 6.527 2.433 ( -9.280 0.414 2.968) 9.752 2.730 ( 3.972 -0.203 6.032) 7.225 2.773 ( -1.605 0.020 5.610) 5.835 2.983 ( -2.220 0.262 -3.483) 4.139 3.293 ( 9.836 0.057 -1.243) 9.914 3.366 ( 6.159 -0.062 -3.110) 6.900 3.411 ( 5.701 0.649 -2.606) 6.302 3.458 ( 1.754 -1.974 -2.044) 3.339 3.537 ( 0.707 1.029 -3.135) 3.375 3.641 ( 1.849 0.820 -4.948) 5.345 3.686 ( 5.640 0.825 -1.036) 5.794 3.737 ( 3.098 -1.586 -1.864) 3.948 3.786 ( -1.156 0.776 -1.996) 2.434 3.837 ( 0.869 -1.779 -0.005) 1.980 3.869 ( -2.422 1.068 0.407) 2.678 3.909 ( -2.551 0.329 0.205) 2.581 3.970 ( -3.048 0.032 1.379) 3.345 4.104 ( 1.204 -0.187 -3.457) 3.665 4.177 ( -0.685 -1.989 -0.450) 2.152 4.255 ( -6.153 2.176 0.529) 6.547 4.327 ( -1.473 -0.272 2.109) 2.587 4.479 ( -2.269 -0.002 -1.191) 2.563 4.518 ( 0.250 -0.123 0.701) 0.754 4.570 ( -1.375 -0.405 3.745) 4.010 4.596 ( -3.924 0.518 4.326) 5.864 4.808 ( 2.375 -0.092 -0.251) 2.390 4.939 ( 1.693 -0.056 -0.425) 1.746 5.069 ( -0.917 0.342 -2.127) 2.341 5.095 ( -3.927 -0.318 -1.240) 4.130 5.233 ( 1.842 -0.014 2.742) 3.304 5.296 ( -0.271 0.084 5.746) 5.753 ======================= Grid point 260 (77/78) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 0.000 0.000 -3.868) 3.868 1.377 ( 0.000 0.000 -3.868) 3.868 1.501 ( -0.000 -0.000 1.227) 1.227 1.694 ( 0.000 0.000 -6.193) 6.193 1.694 ( 0.000 0.000 -6.193) 6.193 1.714 ( -0.000 -0.000 3.195) 3.195 2.095 ( -0.000 -0.000 7.136) 7.136 2.194 ( 0.000 0.000 -1.155) 1.155 2.194 ( 0.000 0.000 -1.155) 1.155 2.354 ( -0.000 -0.000 8.523) 8.523 2.354 ( -0.000 -0.000 8.523) 8.523 2.372 ( -0.000 -0.000 4.184) 4.184 2.860 ( 0.000 0.000 -10.864) 10.864 2.862 ( -0.000 -0.000 7.788) 7.788 2.862 ( -0.000 -0.000 7.788) 7.788 3.283 ( 0.000 0.000 -16.194) 16.194 3.334 ( 0.000 0.000 -2.140) 2.140 3.394 ( 0.000 0.000 -5.179) 5.179 3.394 ( 0.000 0.000 -5.179) 5.179 3.519 ( 0.000 0.000 -1.188) 1.188 3.575 ( 0.000 0.000 -4.223) 4.223 3.741 ( 0.000 0.000 -0.336) 0.336 3.741 ( 0.000 0.000 -0.336) 0.336 3.761 ( 0.000 0.000 -0.429) 0.429 3.860 ( -0.000 -0.000 0.093) 0.093 3.871 ( -0.000 -0.000 0.981) 0.981 3.871 ( -0.000 -0.000 0.981) 0.981 3.945 ( 0.000 0.000 -1.363) 1.363 4.142 ( -0.000 -0.000 1.195) 1.195 4.173 ( -0.000 -0.000 0.244) 0.244 4.173 ( -0.000 -0.000 0.244) 0.244 4.361 ( -0.000 -0.000 3.599) 3.599 4.423 ( 0.000 0.000 -3.502) 3.502 4.536 ( -0.000 -0.000 0.251) 0.251 4.629 ( -0.000 -0.000 4.430) 4.430 4.629 ( -0.000 -0.000 4.430) 4.430 4.813 ( 0.000 0.000 -0.424) 0.424 4.954 ( -0.000 -0.000 0.349) 0.349 5.031 ( 0.000 0.000 -2.135) 2.135 5.031 ( 0.000 0.000 -2.135) 2.135 5.268 ( -0.000 -0.000 0.835) 0.835 5.427 ( -0.000 -0.000 11.224) 11.224 ======================= Grid point 322 (78/78) ======================= q-point: ( 0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 0.000 -0.000 0.000) 0.000 1.404 ( 0.000 -0.000 -0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 -0.000) 0.000 1.845 ( 0.000 -0.000 -0.000) 0.000 1.845 ( 0.000 0.000 -0.000) 0.000 1.982 ( 0.000 0.000 -0.000) 0.000 2.126 ( -0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 -0.000) 0.000 2.307 ( 0.000 -0.000 -0.000) 0.000 2.307 ( 0.000 0.000 0.000) 0.000 2.313 ( -0.000 -0.000 -0.000) 0.000 2.715 ( 0.000 -0.000 -0.000) 0.000 2.715 ( 0.000 0.000 -0.000) 0.000 2.993 ( 0.000 0.000 -0.000) 0.000 3.369 ( 0.000 -0.000 -0.000) 0.000 3.449 ( 0.000 0.000 0.000) 0.000 3.474 ( 0.000 -0.000 -0.000) 0.000 3.474 ( 0.000 -0.000 -0.000) 0.000 3.570 ( 0.000 0.000 -0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.752 ( -0.000 -0.000 0.000) 0.000 3.752 ( 0.000 0.000 0.000) 0.000 3.791 ( 0.000 -0.000 -0.000) 0.000 3.863 ( 0.000 -0.000 -0.000) 0.000 3.863 ( 0.000 0.000 -0.000) 0.000 3.887 ( 0.000 -0.000 -0.000) 0.000 3.892 ( -0.000 0.000 0.000) 0.000 4.165 ( -0.000 -0.000 0.000) 0.000 4.180 ( 0.000 -0.000 -0.000) 0.000 4.180 ( 0.000 0.000 0.000) 0.000 4.291 ( 0.000 0.000 -0.000) 0.000 4.469 ( 0.000 -0.000 -0.000) 0.000 4.524 ( 0.000 0.000 0.000) 0.000 4.524 ( 0.000 0.000 0.000) 0.000 4.528 ( 0.000 -0.000 -0.000) 0.000 4.836 ( 0.000 -0.000 -0.000) 0.000 4.959 ( 0.000 0.000 -0.000) 0.000 5.074 ( 0.000 0.000 0.000) 0.000 5.074 ( 0.000 0.000 -0.000) 0.000 5.235 ( 0.000 -0.000 -0.000) 0.000 5.242 ( 0.000 -0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21504 10.0 435.605 435.605 461.526 -0.000 -0.000 -0.000 3/21504 20.0 65.977 65.977 76.296 -0.000 -0.000 -0.000 3/21504 30.0 21.730 21.730 25.923 -0.000 -0.000 -0.000 3/21504 40.0 11.117 11.117 13.428 -0.000 -0.000 -0.000 3/21504 50.0 7.184 7.184 8.727 -0.000 -0.000 -0.000 3/21504 60.0 5.283 5.283 6.439 -0.000 -0.000 -0.000 3/21504 70.0 4.192 4.192 5.121 -0.000 -0.000 -0.000 3/21504 80.0 3.489 3.489 4.271 -0.000 -0.000 -0.000 3/21504 90.0 2.999 2.999 3.676 -0.000 -0.000 -0.000 3/21504 100.0 2.637 2.637 3.235 -0.000 -0.000 -0.000 3/21504 110.0 2.357 2.357 2.895 -0.000 -0.000 -0.000 3/21504 120.0 2.134 2.134 2.623 -0.000 -0.000 -0.000 3/21504 130.0 1.951 1.951 2.400 -0.000 -0.000 -0.000 3/21504 140.0 1.799 1.799 2.214 -0.000 -0.000 -0.000 3/21504 150.0 1.669 1.669 2.055 -0.000 -0.000 -0.000 3/21504 160.0 1.558 1.558 1.919 -0.000 -0.000 -0.000 3/21504 170.0 1.461 1.461 1.800 -0.000 -0.000 -0.000 3/21504 180.0 1.376 1.376 1.696 -0.000 -0.000 -0.000 3/21504 190.0 1.300 1.300 1.603 -0.000 -0.000 -0.000 3/21504 200.0 1.232 1.232 1.520 -0.000 -0.000 -0.000 3/21504 210.0 1.172 1.172 1.446 -0.000 -0.000 -0.000 3/21504 220.0 1.117 1.117 1.378 -0.000 -0.000 -0.000 3/21504 230.0 1.067 1.067 1.317 -0.000 -0.000 -0.000 3/21504 240.0 1.021 1.021 1.261 -0.000 -0.000 -0.000 3/21504 250.0 0.980 0.980 1.210 -0.000 -0.000 -0.000 3/21504 260.0 0.941 0.941 1.162 -0.000 -0.000 -0.000 3/21504 270.0 0.906 0.906 1.119 -0.000 -0.000 -0.000 3/21504 280.0 0.873 0.873 1.078 -0.000 -0.000 -0.000 3/21504 290.0 0.842 0.842 1.041 -0.000 -0.000 -0.000 3/21504 300.0 0.814 0.814 1.006 -0.000 -0.000 -0.000 3/21504 310.0 0.787 0.787 0.973 -0.000 -0.000 -0.000 3/21504 320.0 0.763 0.763 0.942 -0.000 -0.000 -0.000 3/21504 330.0 0.739 0.739 0.913 -0.000 -0.000 -0.000 3/21504 340.0 0.717 0.717 0.886 -0.000 -0.000 -0.000 3/21504 350.0 0.697 0.697 0.861 -0.000 -0.000 -0.000 3/21504 360.0 0.677 0.677 0.837 -0.000 -0.000 -0.000 3/21504 370.0 0.659 0.659 0.814 -0.000 -0.000 -0.000 3/21504 380.0 0.641 0.641 0.793 -0.000 -0.000 -0.000 3/21504 390.0 0.625 0.625 0.772 -0.000 -0.000 -0.000 3/21504 400.0 0.609 0.609 0.753 -0.000 -0.000 -0.000 3/21504 410.0 0.594 0.594 0.734 -0.000 -0.000 -0.000 3/21504 420.0 0.580 0.580 0.717 -0.000 -0.000 -0.000 3/21504 430.0 0.566 0.566 0.700 -0.000 -0.000 -0.000 3/21504 440.0 0.553 0.553 0.684 -0.000 -0.000 -0.000 3/21504 450.0 0.541 0.541 0.669 -0.000 -0.000 -0.000 3/21504 460.0 0.529 0.529 0.654 -0.000 -0.000 -0.000 3/21504 470.0 0.518 0.518 0.640 -0.000 -0.000 -0.000 3/21504 480.0 0.507 0.507 0.627 -0.000 -0.000 -0.000 3/21504 490.0 0.497 0.497 0.614 -0.000 -0.000 -0.000 3/21504 500.0 0.487 0.487 0.602 -0.000 -0.000 -0.000 3/21504 510.0 0.477 0.477 0.590 -0.000 -0.000 -0.000 3/21504 520.0 0.468 0.468 0.579 -0.000 -0.000 -0.000 3/21504 530.0 0.459 0.459 0.568 -0.000 -0.000 -0.000 3/21504 540.0 0.451 0.451 0.557 -0.000 -0.000 -0.000 3/21504 550.0 0.443 0.443 0.547 -0.000 -0.000 -0.000 3/21504 560.0 0.435 0.435 0.537 -0.000 -0.000 -0.000 3/21504 570.0 0.427 0.427 0.528 -0.000 -0.000 -0.000 3/21504 580.0 0.420 0.420 0.519 -0.000 -0.000 -0.000 3/21504 590.0 0.412 0.412 0.510 -0.000 -0.000 -0.000 3/21504 600.0 0.406 0.406 0.502 -0.000 -0.000 -0.000 3/21504 610.0 0.399 0.399 0.493 -0.000 -0.000 -0.000 3/21504 620.0 0.393 0.393 0.485 -0.000 -0.000 -0.000 3/21504 630.0 0.386 0.386 0.478 -0.000 -0.000 -0.000 3/21504 640.0 0.380 0.380 0.470 -0.000 -0.000 -0.000 3/21504 650.0 0.374 0.374 0.463 -0.000 -0.000 -0.000 3/21504 660.0 0.369 0.369 0.456 -0.000 -0.000 -0.000 3/21504 670.0 0.363 0.363 0.449 -0.000 -0.000 -0.000 3/21504 680.0 0.358 0.358 0.443 -0.000 -0.000 -0.000 3/21504 690.0 0.353 0.353 0.436 -0.000 -0.000 -0.000 3/21504 700.0 0.348 0.348 0.430 -0.000 -0.000 -0.000 3/21504 710.0 0.343 0.343 0.424 -0.000 -0.000 -0.000 3/21504 720.0 0.338 0.338 0.418 -0.000 -0.000 -0.000 3/21504 730.0 0.333 0.333 0.412 -0.000 -0.000 -0.000 3/21504 740.0 0.329 0.329 0.407 -0.000 -0.000 -0.000 3/21504 750.0 0.324 0.324 0.401 -0.000 -0.000 -0.000 3/21504 760.0 0.320 0.320 0.396 -0.000 -0.000 -0.000 3/21504 770.0 0.316 0.316 0.391 -0.000 -0.000 -0.000 3/21504 780.0 0.312 0.312 0.386 -0.000 -0.000 -0.000 3/21504 790.0 0.308 0.308 0.381 -0.000 -0.000 -0.000 3/21504 800.0 0.304 0.304 0.376 -0.000 -0.000 -0.000 3/21504 810.0 0.300 0.300 0.372 -0.000 -0.000 -0.000 3/21504 820.0 0.297 0.297 0.367 -0.000 -0.000 -0.000 3/21504 830.0 0.293 0.293 0.363 -0.000 -0.000 -0.000 3/21504 840.0 0.290 0.290 0.358 -0.000 -0.000 -0.000 3/21504 850.0 0.286 0.286 0.354 -0.000 -0.000 -0.000 3/21504 860.0 0.283 0.283 0.350 -0.000 -0.000 -0.000 3/21504 870.0 0.280 0.280 0.346 -0.000 -0.000 -0.000 3/21504 880.0 0.277 0.277 0.342 -0.000 -0.000 -0.000 3/21504 890.0 0.273 0.273 0.338 -0.000 -0.000 -0.000 3/21504 900.0 0.270 0.270 0.335 -0.000 -0.000 -0.000 3/21504 910.0 0.267 0.267 0.331 -0.000 -0.000 -0.000 3/21504 920.0 0.265 0.265 0.327 -0.000 -0.000 -0.000 3/21504 930.0 0.262 0.262 0.324 -0.000 -0.000 -0.000 3/21504 940.0 0.259 0.259 0.320 -0.000 -0.000 -0.000 3/21504 950.0 0.256 0.256 0.317 -0.000 -0.000 -0.000 3/21504 960.0 0.254 0.254 0.314 -0.000 -0.000 -0.000 3/21504 970.0 0.251 0.251 0.310 -0.000 -0.000 -0.000 3/21504 980.0 0.248 0.248 0.307 -0.000 -0.000 -0.000 3/21504 990.0 0.246 0.246 0.304 -0.000 -0.000 -0.000 3/21504 1000.0 0.243 0.243 0.301 -0.000 -0.000 -0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:31:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|