----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:15:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.103361746359910 1.791726739653677 2.620421419999997 b -3.103361746359904 1.791726739653677 2.620421419999997 c 0.000000000000003 -3.583453479307360 2.620421419999997 Atomic positions (fractional): *1 O 0.91214157336703 0.46022590158791 0.46022590158790 15.999 2 O 0.46022590158790 0.91214157336703 0.46022590158790 15.999 3 O 0.46022590158790 0.46022590158791 0.91214157336703 15.999 *4 I 0.49978829077487 0.49978829077487 0.49978829077487 126.904 *5 Tl 0.00531834934898 0.00531834934898 0.00531834934898 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.206723492719814 0.000000000000000 0.000000000000000 b -3.103361746359907 5.375180218961038 0.000000000000000 c 0.000000000000000 0.000000000000000 7.861264259999999 Atomic positions (fractional): *1 O 0.96794378118608 0.48397189059304 0.94419779218094 15.999 > 1 2 O 0.51602810940696 0.48397189059304 0.94419779218094 15.999 > 2 3 O 0.51602810940696 0.03205621881392 0.94419779218094 15.999 > 3 4 O 0.63461044785275 0.81730522392638 0.27753112551428 15.999 > 1 5 O 0.18269477607362 0.81730522392638 0.27753112551428 15.999 > 2 6 O 0.18269477607362 0.36538955214725 0.27753112551428 15.999 > 3 7 O 0.30127711451942 0.15063855725971 0.61086445884761 15.999 > 1 8 O 0.84936144274029 0.15063855725971 0.61086445884761 15.999 > 2 9 O 0.84936144274029 0.69872288548058 0.61086445884761 15.999 > 3 *10 I 0.66666666666667 0.33333333333333 0.83312162410820 126.904 > 4 11 I 0.33333333333333 0.66666666666667 0.16645495744153 126.904 > 4 12 I 0.00000000000000 0.00000000000000 0.49978829077487 126.904 > 4 *13 Tl 0.66666666666667 0.33333333333333 0.33865168268231 204.383 > 5 14 Tl 0.33333333333333 0.66666666666667 0.67198501601564 204.383 > 5 15 Tl 0.00000000000000 0.00000000000000 0.00531834934897 204.383 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.413446985439627 0.000000000000000 0.000000000000000 b -6.206723492719814 10.750360437922076 0.000000000000000 c 0.000000000000000 0.000000000000000 15.722528519999997 Atomic positions (fractional): *1 O 0.48397189059304 0.24198594529652 0.47209889609047 15.999 > 1 2 O 0.98397189059304 0.24198594529652 0.47209889609047 15.999 > 1 3 O 0.48397189059304 0.74198594529652 0.47209889609047 15.999 > 1 4 O 0.98397189059304 0.74198594529652 0.47209889609047 15.999 > 1 5 O 0.48397189059304 0.24198594529652 0.97209889609047 15.999 > 1 6 O 0.98397189059304 0.24198594529652 0.97209889609047 15.999 > 1 7 O 0.48397189059304 0.74198594529652 0.97209889609047 15.999 > 1 8 O 0.98397189059304 0.74198594529652 0.97209889609047 15.999 > 1 9 O 0.25801405470348 0.24198594529652 0.47209889609047 15.999 > 2 10 O 0.75801405470348 0.24198594529652 0.47209889609047 15.999 > 2 11 O 0.25801405470348 0.74198594529652 0.47209889609047 15.999 > 2 12 O 0.75801405470348 0.74198594529652 0.47209889609047 15.999 > 2 13 O 0.25801405470348 0.24198594529652 0.97209889609047 15.999 > 2 14 O 0.75801405470348 0.24198594529652 0.97209889609047 15.999 > 2 15 O 0.25801405470348 0.74198594529652 0.97209889609047 15.999 > 2 16 O 0.75801405470348 0.74198594529652 0.97209889609047 15.999 > 2 17 O 0.25801405470348 0.01602810940696 0.47209889609047 15.999 > 3 18 O 0.75801405470348 0.01602810940696 0.47209889609047 15.999 > 3 19 O 0.25801405470348 0.51602810940696 0.47209889609047 15.999 > 3 20 O 0.75801405470348 0.51602810940696 0.47209889609047 15.999 > 3 21 O 0.25801405470348 0.01602810940696 0.97209889609047 15.999 > 3 22 O 0.75801405470348 0.01602810940696 0.97209889609047 15.999 > 3 23 O 0.25801405470348 0.51602810940696 0.97209889609047 15.999 > 3 24 O 0.75801405470348 0.51602810940696 0.97209889609047 15.999 > 3 25 O 0.31730522392638 0.40865261196319 0.13876556275714 15.999 > 1 26 O 0.81730522392638 0.40865261196319 0.13876556275714 15.999 > 1 27 O 0.31730522392638 0.90865261196319 0.13876556275714 15.999 > 1 28 O 0.81730522392638 0.90865261196319 0.13876556275714 15.999 > 1 29 O 0.31730522392638 0.40865261196319 0.63876556275714 15.999 > 1 30 O 0.81730522392638 0.40865261196319 0.63876556275714 15.999 > 1 31 O 0.31730522392638 0.90865261196319 0.63876556275714 15.999 > 1 32 O 0.81730522392638 0.90865261196319 0.63876556275714 15.999 > 1 33 O 0.09134738803681 0.40865261196319 0.13876556275714 15.999 > 2 34 O 0.59134738803681 0.40865261196319 0.13876556275714 15.999 > 2 35 O 0.09134738803681 0.90865261196319 0.13876556275714 15.999 > 2 36 O 0.59134738803681 0.90865261196319 0.13876556275714 15.999 > 2 37 O 0.09134738803681 0.40865261196319 0.63876556275714 15.999 > 2 38 O 0.59134738803681 0.40865261196319 0.63876556275714 15.999 > 2 39 O 0.09134738803681 0.90865261196319 0.63876556275714 15.999 > 2 40 O 0.59134738803681 0.90865261196319 0.63876556275714 15.999 > 2 41 O 0.09134738803681 0.18269477607362 0.13876556275714 15.999 > 3 42 O 0.59134738803681 0.18269477607362 0.13876556275714 15.999 > 3 43 O 0.09134738803681 0.68269477607362 0.13876556275714 15.999 > 3 44 O 0.59134738803681 0.68269477607362 0.13876556275714 15.999 > 3 45 O 0.09134738803681 0.18269477607362 0.63876556275714 15.999 > 3 46 O 0.59134738803681 0.18269477607362 0.63876556275714 15.999 > 3 47 O 0.09134738803681 0.68269477607362 0.63876556275714 15.999 > 3 48 O 0.59134738803681 0.68269477607362 0.63876556275714 15.999 > 3 49 O 0.15063855725971 0.07531927862985 0.30543222942381 15.999 > 1 50 O 0.65063855725971 0.07531927862985 0.30543222942381 15.999 > 1 51 O 0.15063855725971 0.57531927862985 0.30543222942381 15.999 > 1 52 O 0.65063855725971 0.57531927862985 0.30543222942381 15.999 > 1 53 O 0.15063855725971 0.07531927862985 0.80543222942381 15.999 > 1 54 O 0.65063855725971 0.07531927862985 0.80543222942381 15.999 > 1 55 O 0.15063855725971 0.57531927862985 0.80543222942381 15.999 > 1 56 O 0.65063855725971 0.57531927862985 0.80543222942381 15.999 > 1 57 O 0.42468072137015 0.07531927862985 0.30543222942381 15.999 > 2 58 O 0.92468072137015 0.07531927862985 0.30543222942381 15.999 > 2 59 O 0.42468072137015 0.57531927862985 0.30543222942381 15.999 > 2 60 O 0.92468072137015 0.57531927862985 0.30543222942381 15.999 > 2 61 O 0.42468072137015 0.07531927862985 0.80543222942381 15.999 > 2 62 O 0.92468072137015 0.07531927862985 0.80543222942381 15.999 > 2 63 O 0.42468072137015 0.57531927862985 0.80543222942381 15.999 > 2 64 O 0.92468072137015 0.57531927862985 0.80543222942381 15.999 > 2 65 O 0.42468072137015 0.34936144274029 0.30543222942381 15.999 > 3 66 O 0.92468072137015 0.34936144274029 0.30543222942381 15.999 > 3 67 O 0.42468072137015 0.84936144274029 0.30543222942381 15.999 > 3 68 O 0.92468072137015 0.84936144274029 0.30543222942381 15.999 > 3 69 O 0.42468072137015 0.34936144274029 0.80543222942381 15.999 > 3 70 O 0.92468072137015 0.34936144274029 0.80543222942381 15.999 > 3 71 O 0.42468072137015 0.84936144274029 0.80543222942381 15.999 > 3 72 O 0.92468072137015 0.84936144274029 0.80543222942381 15.999 > 3 *73 I 0.33333333333333 0.16666666666667 0.41656081205410 126.904 > 4 74 I 0.83333333333333 0.16666666666667 0.41656081205410 126.904 > 4 75 I 0.33333333333333 0.66666666666667 0.41656081205410 126.904 > 4 76 I 0.83333333333333 0.66666666666667 0.41656081205410 126.904 > 4 77 I 0.33333333333333 0.16666666666667 0.91656081205410 126.904 > 4 78 I 0.83333333333333 0.16666666666667 0.91656081205410 126.904 > 4 79 I 0.33333333333333 0.66666666666667 0.91656081205410 126.904 > 4 80 I 0.83333333333333 0.66666666666667 0.91656081205410 126.904 > 4 81 I 0.16666666666667 0.33333333333333 0.08322747872077 126.904 > 4 82 I 0.66666666666667 0.33333333333333 0.08322747872077 126.904 > 4 83 I 0.16666666666667 0.83333333333333 0.08322747872077 126.904 > 4 84 I 0.66666666666667 0.83333333333333 0.08322747872077 126.904 > 4 85 I 0.16666666666667 0.33333333333333 0.58322747872077 126.904 > 4 86 I 0.66666666666667 0.33333333333333 0.58322747872077 126.904 > 4 87 I 0.16666666666667 0.83333333333333 0.58322747872077 126.904 > 4 88 I 0.66666666666667 0.83333333333333 0.58322747872077 126.904 > 4 89 I 0.00000000000000 0.00000000000000 0.24989414538743 126.904 > 4 90 I 0.50000000000000 0.00000000000000 0.24989414538743 126.904 > 4 91 I 0.00000000000000 0.50000000000000 0.24989414538743 126.904 > 4 92 I 0.50000000000000 0.50000000000000 0.24989414538743 126.904 > 4 93 I 0.00000000000000 0.00000000000000 0.74989414538743 126.904 > 4 94 I 0.50000000000000 0.00000000000000 0.74989414538743 126.904 > 4 95 I 0.00000000000000 0.50000000000000 0.74989414538743 126.904 > 4 96 I 0.50000000000000 0.50000000000000 0.74989414538743 126.904 > 4 *97 Tl 0.33333333333333 0.16666666666667 0.16932584134115 204.383 > 5 98 Tl 0.83333333333333 0.16666666666667 0.16932584134115 204.383 > 5 99 Tl 0.33333333333333 0.66666666666667 0.16932584134115 204.383 > 5 100 Tl 0.83333333333333 0.66666666666667 0.16932584134115 204.383 > 5 101 Tl 0.33333333333333 0.16666666666667 0.66932584134115 204.383 > 5 102 Tl 0.83333333333333 0.16666666666667 0.66932584134115 204.383 > 5 103 Tl 0.33333333333333 0.66666666666667 0.66932584134115 204.383 > 5 104 Tl 0.83333333333333 0.66666666666667 0.66932584134115 204.383 > 5 105 Tl 0.16666666666667 0.33333333333333 0.33599250800782 204.383 > 5 106 Tl 0.66666666666667 0.33333333333333 0.33599250800782 204.383 > 5 107 Tl 0.16666666666667 0.83333333333333 0.33599250800782 204.383 > 5 108 Tl 0.66666666666667 0.83333333333333 0.33599250800782 204.383 > 5 109 Tl 0.16666666666667 0.33333333333333 0.83599250800782 204.383 > 5 110 Tl 0.66666666666667 0.33333333333333 0.83599250800782 204.383 > 5 111 Tl 0.16666666666667 0.83333333333333 0.83599250800782 204.383 > 5 112 Tl 0.66666666666667 0.83333333333333 0.83599250800782 204.383 > 5 113 Tl 0.00000000000000 0.00000000000000 0.00265917467449 204.383 > 5 114 Tl 0.50000000000000 0.00000000000000 0.00265917467449 204.383 > 5 115 Tl 0.00000000000000 0.50000000000000 0.00265917467449 204.383 > 5 116 Tl 0.50000000000000 0.50000000000000 0.00265917467449 204.383 > 5 117 Tl 0.00000000000000 0.00000000000000 0.50265917467449 204.383 > 5 118 Tl 0.50000000000000 0.00000000000000 0.50265917467449 204.383 > 5 119 Tl 0.00000000000000 0.50000000000000 0.50265917467449 204.383 > 5 120 Tl 0.50000000000000 0.50000000000000 0.50265917467449 204.383 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5320620 -0.0000000 0.0000000 0.0000000 5.5320620 0.0000000 0.0000000 0.0000000 4.6698686 -------------------------- Born effective charges -------------------------- 1 O -2.7793165 -0.8046140 -0.9959553 -0.8046140 -1.8502283 -0.5750151 -0.3446687 -0.1989946 -1.7006687 2 O -2.7793165 0.8046140 0.9959553 0.8046140 -1.8502283 -0.5750151 0.3446687 -0.1989946 -1.7006687 3 O -1.3856842 0.0000000 0.0000000 0.0000000 -3.2438607 1.1500302 0.0000000 0.3979892 -1.7006687 4 I 4.9289699 0.0000000 -0.0000000 0.0000000 4.9289699 0.0000000 0.0000000 -0.0000000 3.3007796 5 Tl 2.0153473 0.0000000 -0.0000000 0.0000000 2.0153473 0.0000000 0.0000000 -0.0000000 1.8012264 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 3642/3642 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 502 Number of blocks in projector: 318 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 220 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 90 Use standard eigh solver. Tree of FC basis block matrices: - (502, 493), data: False |-- (90, 87), data: True |-- (192, 190), data: True |-- (220, 216), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 160 - Time: 0.408 Solver_block: 160 / 160 - Time: 0.295 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.714 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xy) -0.00000000 (xy) Permutation basis: 360/360 Permutation basis: 3642/3642 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 502 Number of blocks in projector: 318 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 220 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 90 Use standard eigh solver. Tree of FC basis block matrices: - (502, 493), data: False |-- (90, 87), data: True |-- (192, 190), data: True |-- (220, 216), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:15:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:15:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.103361746359910 1.791726739653677 2.620421419999997 b -3.103361746359904 1.791726739653677 2.620421419999997 c 0.000000000000003 -3.583453479307360 2.620421419999997 Atomic positions (fractional): 1 O 0.91214157336703 0.46022590158791 0.46022590158790 15.999 2 O 0.46022590158790 0.91214157336703 0.46022590158790 15.999 3 O 0.46022590158790 0.46022590158791 0.91214157336703 15.999 4 I 0.49978829077487 0.49978829077487 0.49978829077487 126.904 5 Tl 0.00531834934898 0.00531834934898 0.00531834934898 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.413446985439627 0.000000000000000 0.000000000000000 b -6.206723492719814 10.750360437922076 0.000000000000000 c 0.000000000000000 0.000000000000000 15.722528519999997 Atomic positions (fractional): 1 O 0.48397189059304 0.24198594529652 0.47209889609047 15.999 > 1 2 O 0.98397189059304 0.24198594529652 0.47209889609047 15.999 > 1 3 O 0.48397189059304 0.74198594529652 0.47209889609047 15.999 > 1 4 O 0.98397189059304 0.74198594529652 0.47209889609047 15.999 > 1 5 O 0.48397189059304 0.24198594529652 0.97209889609047 15.999 > 1 6 O 0.98397189059304 0.24198594529652 0.97209889609047 15.999 > 1 7 O 0.48397189059304 0.74198594529652 0.97209889609047 15.999 > 1 8 O 0.98397189059304 0.74198594529652 0.97209889609047 15.999 > 1 9 O 0.25801405470348 0.24198594529652 0.47209889609047 15.999 > 9 10 O 0.75801405470348 0.24198594529652 0.47209889609047 15.999 > 9 11 O 0.25801405470348 0.74198594529652 0.47209889609047 15.999 > 9 12 O 0.75801405470348 0.74198594529652 0.47209889609047 15.999 > 9 13 O 0.25801405470348 0.24198594529652 0.97209889609047 15.999 > 9 14 O 0.75801405470348 0.24198594529652 0.97209889609047 15.999 > 9 15 O 0.25801405470348 0.74198594529652 0.97209889609047 15.999 > 9 16 O 0.75801405470348 0.74198594529652 0.97209889609047 15.999 > 9 17 O 0.25801405470348 0.01602810940696 0.47209889609047 15.999 > 17 18 O 0.75801405470348 0.01602810940696 0.47209889609047 15.999 > 17 19 O 0.25801405470348 0.51602810940696 0.47209889609047 15.999 > 17 20 O 0.75801405470348 0.51602810940696 0.47209889609047 15.999 > 17 21 O 0.25801405470348 0.01602810940696 0.97209889609047 15.999 > 17 22 O 0.75801405470348 0.01602810940696 0.97209889609047 15.999 > 17 23 O 0.25801405470348 0.51602810940696 0.97209889609047 15.999 > 17 24 O 0.75801405470348 0.51602810940696 0.97209889609047 15.999 > 17 25 O 0.31730522392638 0.40865261196319 0.13876556275714 15.999 > 1 26 O 0.81730522392638 0.40865261196319 0.13876556275714 15.999 > 1 27 O 0.31730522392638 0.90865261196319 0.13876556275714 15.999 > 1 28 O 0.81730522392638 0.90865261196319 0.13876556275714 15.999 > 1 29 O 0.31730522392638 0.40865261196319 0.63876556275714 15.999 > 1 30 O 0.81730522392638 0.40865261196319 0.63876556275714 15.999 > 1 31 O 0.31730522392638 0.90865261196319 0.63876556275714 15.999 > 1 32 O 0.81730522392638 0.90865261196319 0.63876556275714 15.999 > 1 33 O 0.09134738803681 0.40865261196319 0.13876556275714 15.999 > 9 34 O 0.59134738803681 0.40865261196319 0.13876556275714 15.999 > 9 35 O 0.09134738803681 0.90865261196319 0.13876556275714 15.999 > 9 36 O 0.59134738803681 0.90865261196319 0.13876556275714 15.999 > 9 37 O 0.09134738803681 0.40865261196319 0.63876556275714 15.999 > 9 38 O 0.59134738803681 0.40865261196319 0.63876556275714 15.999 > 9 39 O 0.09134738803681 0.90865261196319 0.63876556275714 15.999 > 9 40 O 0.59134738803681 0.90865261196319 0.63876556275714 15.999 > 9 41 O 0.09134738803681 0.18269477607362 0.13876556275714 15.999 > 17 42 O 0.59134738803681 0.18269477607362 0.13876556275714 15.999 > 17 43 O 0.09134738803681 0.68269477607362 0.13876556275714 15.999 > 17 44 O 0.59134738803681 0.68269477607362 0.13876556275714 15.999 > 17 45 O 0.09134738803681 0.18269477607362 0.63876556275714 15.999 > 17 46 O 0.59134738803681 0.18269477607362 0.63876556275714 15.999 > 17 47 O 0.09134738803681 0.68269477607362 0.63876556275714 15.999 > 17 48 O 0.59134738803681 0.68269477607362 0.63876556275714 15.999 > 17 49 O 0.15063855725971 0.07531927862985 0.30543222942381 15.999 > 1 50 O 0.65063855725971 0.07531927862985 0.30543222942381 15.999 > 1 51 O 0.15063855725971 0.57531927862985 0.30543222942381 15.999 > 1 52 O 0.65063855725971 0.57531927862985 0.30543222942381 15.999 > 1 53 O 0.15063855725971 0.07531927862985 0.80543222942381 15.999 > 1 54 O 0.65063855725971 0.07531927862985 0.80543222942381 15.999 > 1 55 O 0.15063855725971 0.57531927862985 0.80543222942381 15.999 > 1 56 O 0.65063855725971 0.57531927862985 0.80543222942381 15.999 > 1 57 O 0.42468072137015 0.07531927862985 0.30543222942381 15.999 > 9 58 O 0.92468072137015 0.07531927862985 0.30543222942381 15.999 > 9 59 O 0.42468072137015 0.57531927862985 0.30543222942381 15.999 > 9 60 O 0.92468072137015 0.57531927862985 0.30543222942381 15.999 > 9 61 O 0.42468072137015 0.07531927862985 0.80543222942381 15.999 > 9 62 O 0.92468072137015 0.07531927862985 0.80543222942381 15.999 > 9 63 O 0.42468072137015 0.57531927862985 0.80543222942381 15.999 > 9 64 O 0.92468072137015 0.57531927862985 0.80543222942381 15.999 > 9 65 O 0.42468072137015 0.34936144274029 0.30543222942381 15.999 > 17 66 O 0.92468072137015 0.34936144274029 0.30543222942381 15.999 > 17 67 O 0.42468072137015 0.84936144274029 0.30543222942381 15.999 > 17 68 O 0.92468072137015 0.84936144274029 0.30543222942381 15.999 > 17 69 O 0.42468072137015 0.34936144274029 0.80543222942381 15.999 > 17 70 O 0.92468072137015 0.34936144274029 0.80543222942381 15.999 > 17 71 O 0.42468072137015 0.84936144274029 0.80543222942381 15.999 > 17 72 O 0.92468072137015 0.84936144274029 0.80543222942381 15.999 > 17 73 I 0.33333333333333 0.16666666666667 0.41656081205410 126.904 > 73 74 I 0.83333333333333 0.16666666666667 0.41656081205410 126.904 > 73 75 I 0.33333333333333 0.66666666666667 0.41656081205410 126.904 > 73 76 I 0.83333333333333 0.66666666666667 0.41656081205410 126.904 > 73 77 I 0.33333333333333 0.16666666666667 0.91656081205410 126.904 > 73 78 I 0.83333333333333 0.16666666666667 0.91656081205410 126.904 > 73 79 I 0.33333333333333 0.66666666666667 0.91656081205410 126.904 > 73 80 I 0.83333333333333 0.66666666666667 0.91656081205410 126.904 > 73 81 I 0.16666666666667 0.33333333333333 0.08322747872077 126.904 > 73 82 I 0.66666666666667 0.33333333333333 0.08322747872077 126.904 > 73 83 I 0.16666666666667 0.83333333333333 0.08322747872077 126.904 > 73 84 I 0.66666666666667 0.83333333333333 0.08322747872077 126.904 > 73 85 I 0.16666666666667 0.33333333333333 0.58322747872077 126.904 > 73 86 I 0.66666666666667 0.33333333333333 0.58322747872077 126.904 > 73 87 I 0.16666666666667 0.83333333333333 0.58322747872077 126.904 > 73 88 I 0.66666666666667 0.83333333333333 0.58322747872077 126.904 > 73 89 I 0.00000000000000 0.00000000000000 0.24989414538743 126.904 > 73 90 I 0.50000000000000 0.00000000000000 0.24989414538743 126.904 > 73 91 I 0.00000000000000 0.50000000000000 0.24989414538743 126.904 > 73 92 I 0.50000000000000 0.50000000000000 0.24989414538743 126.904 > 73 93 I 0.00000000000000 0.00000000000000 0.74989414538743 126.904 > 73 94 I 0.50000000000000 0.00000000000000 0.74989414538743 126.904 > 73 95 I 0.00000000000000 0.50000000000000 0.74989414538743 126.904 > 73 96 I 0.50000000000000 0.50000000000000 0.74989414538743 126.904 > 73 97 Tl 0.33333333333333 0.16666666666667 0.16932584134115 204.383 > 97 98 Tl 0.83333333333333 0.16666666666667 0.16932584134115 204.383 > 97 99 Tl 0.33333333333333 0.66666666666667 0.16932584134115 204.383 > 97 100 Tl 0.83333333333333 0.66666666666667 0.16932584134115 204.383 > 97 101 Tl 0.33333333333333 0.16666666666667 0.66932584134115 204.383 > 97 102 Tl 0.83333333333333 0.16666666666667 0.66932584134115 204.383 > 97 103 Tl 0.33333333333333 0.66666666666667 0.66932584134115 204.383 > 97 104 Tl 0.83333333333333 0.66666666666667 0.66932584134115 204.383 > 97 105 Tl 0.16666666666667 0.33333333333333 0.33599250800782 204.383 > 97 106 Tl 0.66666666666667 0.33333333333333 0.33599250800782 204.383 > 97 107 Tl 0.16666666666667 0.83333333333333 0.33599250800782 204.383 > 97 108 Tl 0.66666666666667 0.83333333333333 0.33599250800782 204.383 > 97 109 Tl 0.16666666666667 0.33333333333333 0.83599250800782 204.383 > 97 110 Tl 0.66666666666667 0.33333333333333 0.83599250800782 204.383 > 97 111 Tl 0.16666666666667 0.83333333333333 0.83599250800782 204.383 > 97 112 Tl 0.66666666666667 0.83333333333333 0.83599250800782 204.383 > 97 113 Tl 0.00000000000000 0.00000000000000 0.00265917467449 204.383 > 97 114 Tl 0.50000000000000 0.00000000000000 0.00265917467449 204.383 > 97 115 Tl 0.00000000000000 0.50000000000000 0.00265917467449 204.383 > 97 116 Tl 0.50000000000000 0.50000000000000 0.00265917467449 204.383 > 97 117 Tl 0.00000000000000 0.00000000000000 0.50265917467449 204.383 > 97 118 Tl 0.50000000000000 0.00000000000000 0.50265917467449 204.383 > 97 119 Tl 0.00000000000000 0.50000000000000 0.50265917467449 204.383 > 97 120 Tl 0.50000000000000 0.50000000000000 0.50265917467449 204.383 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5320620 -0.0000000 0.0000000 0.0000000 5.5320620 0.0000000 0.0000000 0.0000000 4.6698686 -------------------------- Born effective charges -------------------------- 1 O -2.7793165 -0.8046140 -0.9959553 -0.8046140 -1.8502283 -0.5750151 -0.3446687 -0.1989946 -1.7006687 2 O -2.7793165 0.8046140 0.9959553 0.8046140 -1.8502283 -0.5750151 0.3446687 -0.1989946 -1.7006687 3 O -1.3856842 0.0000000 0.0000000 0.0000000 -3.2438607 1.1500302 0.0000000 0.3979892 -1.7006687 4 I 4.9289699 0.0000000 -0.0000000 0.0000000 4.9289699 0.0000000 0.0000000 -0.0000000 3.3007796 5 Tl 2.0153473 0.0000000 -0.0000000 0.0000000 2.0153473 0.0000000 0.0000000 -0.0000000 1.8012264 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, 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[ 97, 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: 0.00000019 (zzz) 0.00000019 (zzz) 0.00000019 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yz) -0.00000001 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:15:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:15:20]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.103361746359910 1.791726739653677 2.620421419999997 b -3.103361746359904 1.791726739653677 2.620421419999997 c 0.000000000000003 -3.583453479307360 2.620421419999997 Atomic positions (fractional): 1 O 0.91214157336703 0.46022590158791 0.46022590158790 15.999 2 O 0.46022590158790 0.91214157336703 0.46022590158790 15.999 3 O 0.46022590158790 0.46022590158791 0.91214157336703 15.999 4 I 0.49978829077487 0.49978829077487 0.49978829077487 126.904 5 Tl 0.00531834934898 0.00531834934898 0.00531834934898 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.413446985439627 0.000000000000000 0.000000000000000 b -6.206723492719814 10.750360437922076 0.000000000000000 c 0.000000000000000 0.000000000000000 15.722528519999997 Atomic positions (fractional): 1 O 0.48397189059304 0.24198594529652 0.47209889609047 15.999 > 1 2 O 0.98397189059304 0.24198594529652 0.47209889609047 15.999 > 1 3 O 0.48397189059304 0.74198594529652 0.47209889609047 15.999 > 1 4 O 0.98397189059304 0.74198594529652 0.47209889609047 15.999 > 1 5 O 0.48397189059304 0.24198594529652 0.97209889609047 15.999 > 1 6 O 0.98397189059304 0.24198594529652 0.97209889609047 15.999 > 1 7 O 0.48397189059304 0.74198594529652 0.97209889609047 15.999 > 1 8 O 0.98397189059304 0.74198594529652 0.97209889609047 15.999 > 1 9 O 0.25801405470348 0.24198594529652 0.47209889609047 15.999 > 9 10 O 0.75801405470348 0.24198594529652 0.47209889609047 15.999 > 9 11 O 0.25801405470348 0.74198594529652 0.47209889609047 15.999 > 9 12 O 0.75801405470348 0.74198594529652 0.47209889609047 15.999 > 9 13 O 0.25801405470348 0.24198594529652 0.97209889609047 15.999 > 9 14 O 0.75801405470348 0.24198594529652 0.97209889609047 15.999 > 9 15 O 0.25801405470348 0.74198594529652 0.97209889609047 15.999 > 9 16 O 0.75801405470348 0.74198594529652 0.97209889609047 15.999 > 9 17 O 0.25801405470348 0.01602810940696 0.47209889609047 15.999 > 17 18 O 0.75801405470348 0.01602810940696 0.47209889609047 15.999 > 17 19 O 0.25801405470348 0.51602810940696 0.47209889609047 15.999 > 17 20 O 0.75801405470348 0.51602810940696 0.47209889609047 15.999 > 17 21 O 0.25801405470348 0.01602810940696 0.97209889609047 15.999 > 17 22 O 0.75801405470348 0.01602810940696 0.97209889609047 15.999 > 17 23 O 0.25801405470348 0.51602810940696 0.97209889609047 15.999 > 17 24 O 0.75801405470348 0.51602810940696 0.97209889609047 15.999 > 17 25 O 0.31730522392638 0.40865261196319 0.13876556275714 15.999 > 1 26 O 0.81730522392638 0.40865261196319 0.13876556275714 15.999 > 1 27 O 0.31730522392638 0.90865261196319 0.13876556275714 15.999 > 1 28 O 0.81730522392638 0.90865261196319 0.13876556275714 15.999 > 1 29 O 0.31730522392638 0.40865261196319 0.63876556275714 15.999 > 1 30 O 0.81730522392638 0.40865261196319 0.63876556275714 15.999 > 1 31 O 0.31730522392638 0.90865261196319 0.63876556275714 15.999 > 1 32 O 0.81730522392638 0.90865261196319 0.63876556275714 15.999 > 1 33 O 0.09134738803681 0.40865261196319 0.13876556275714 15.999 > 9 34 O 0.59134738803681 0.40865261196319 0.13876556275714 15.999 > 9 35 O 0.09134738803681 0.90865261196319 0.13876556275714 15.999 > 9 36 O 0.59134738803681 0.90865261196319 0.13876556275714 15.999 > 9 37 O 0.09134738803681 0.40865261196319 0.63876556275714 15.999 > 9 38 O 0.59134738803681 0.40865261196319 0.63876556275714 15.999 > 9 39 O 0.09134738803681 0.90865261196319 0.63876556275714 15.999 > 9 40 O 0.59134738803681 0.90865261196319 0.63876556275714 15.999 > 9 41 O 0.09134738803681 0.18269477607362 0.13876556275714 15.999 > 17 42 O 0.59134738803681 0.18269477607362 0.13876556275714 15.999 > 17 43 O 0.09134738803681 0.68269477607362 0.13876556275714 15.999 > 17 44 O 0.59134738803681 0.68269477607362 0.13876556275714 15.999 > 17 45 O 0.09134738803681 0.18269477607362 0.63876556275714 15.999 > 17 46 O 0.59134738803681 0.18269477607362 0.63876556275714 15.999 > 17 47 O 0.09134738803681 0.68269477607362 0.63876556275714 15.999 > 17 48 O 0.59134738803681 0.68269477607362 0.63876556275714 15.999 > 17 49 O 0.15063855725971 0.07531927862985 0.30543222942381 15.999 > 1 50 O 0.65063855725971 0.07531927862985 0.30543222942381 15.999 > 1 51 O 0.15063855725971 0.57531927862985 0.30543222942381 15.999 > 1 52 O 0.65063855725971 0.57531927862985 0.30543222942381 15.999 > 1 53 O 0.15063855725971 0.07531927862985 0.80543222942381 15.999 > 1 54 O 0.65063855725971 0.07531927862985 0.80543222942381 15.999 > 1 55 O 0.15063855725971 0.57531927862985 0.80543222942381 15.999 > 1 56 O 0.65063855725971 0.57531927862985 0.80543222942381 15.999 > 1 57 O 0.42468072137015 0.07531927862985 0.30543222942381 15.999 > 9 58 O 0.92468072137015 0.07531927862985 0.30543222942381 15.999 > 9 59 O 0.42468072137015 0.57531927862985 0.30543222942381 15.999 > 9 60 O 0.92468072137015 0.57531927862985 0.30543222942381 15.999 > 9 61 O 0.42468072137015 0.07531927862985 0.80543222942381 15.999 > 9 62 O 0.92468072137015 0.07531927862985 0.80543222942381 15.999 > 9 63 O 0.42468072137015 0.57531927862985 0.80543222942381 15.999 > 9 64 O 0.92468072137015 0.57531927862985 0.80543222942381 15.999 > 9 65 O 0.42468072137015 0.34936144274029 0.30543222942381 15.999 > 17 66 O 0.92468072137015 0.34936144274029 0.30543222942381 15.999 > 17 67 O 0.42468072137015 0.84936144274029 0.30543222942381 15.999 > 17 68 O 0.92468072137015 0.84936144274029 0.30543222942381 15.999 > 17 69 O 0.42468072137015 0.34936144274029 0.80543222942381 15.999 > 17 70 O 0.92468072137015 0.34936144274029 0.80543222942381 15.999 > 17 71 O 0.42468072137015 0.84936144274029 0.80543222942381 15.999 > 17 72 O 0.92468072137015 0.84936144274029 0.80543222942381 15.999 > 17 73 I 0.33333333333333 0.16666666666667 0.41656081205410 126.904 > 73 74 I 0.83333333333333 0.16666666666667 0.41656081205410 126.904 > 73 75 I 0.33333333333333 0.66666666666667 0.41656081205410 126.904 > 73 76 I 0.83333333333333 0.66666666666667 0.41656081205410 126.904 > 73 77 I 0.33333333333333 0.16666666666667 0.91656081205410 126.904 > 73 78 I 0.83333333333333 0.16666666666667 0.91656081205410 126.904 > 73 79 I 0.33333333333333 0.66666666666667 0.91656081205410 126.904 > 73 80 I 0.83333333333333 0.66666666666667 0.91656081205410 126.904 > 73 81 I 0.16666666666667 0.33333333333333 0.08322747872077 126.904 > 73 82 I 0.66666666666667 0.33333333333333 0.08322747872077 126.904 > 73 83 I 0.16666666666667 0.83333333333333 0.08322747872077 126.904 > 73 84 I 0.66666666666667 0.83333333333333 0.08322747872077 126.904 > 73 85 I 0.16666666666667 0.33333333333333 0.58322747872077 126.904 > 73 86 I 0.66666666666667 0.33333333333333 0.58322747872077 126.904 > 73 87 I 0.16666666666667 0.83333333333333 0.58322747872077 126.904 > 73 88 I 0.66666666666667 0.83333333333333 0.58322747872077 126.904 > 73 89 I 0.00000000000000 0.00000000000000 0.24989414538743 126.904 > 73 90 I 0.50000000000000 0.00000000000000 0.24989414538743 126.904 > 73 91 I 0.00000000000000 0.50000000000000 0.24989414538743 126.904 > 73 92 I 0.50000000000000 0.50000000000000 0.24989414538743 126.904 > 73 93 I 0.00000000000000 0.00000000000000 0.74989414538743 126.904 > 73 94 I 0.50000000000000 0.00000000000000 0.74989414538743 126.904 > 73 95 I 0.00000000000000 0.50000000000000 0.74989414538743 126.904 > 73 96 I 0.50000000000000 0.50000000000000 0.74989414538743 126.904 > 73 97 Tl 0.33333333333333 0.16666666666667 0.16932584134115 204.383 > 97 98 Tl 0.83333333333333 0.16666666666667 0.16932584134115 204.383 > 97 99 Tl 0.33333333333333 0.66666666666667 0.16932584134115 204.383 > 97 100 Tl 0.83333333333333 0.66666666666667 0.16932584134115 204.383 > 97 101 Tl 0.33333333333333 0.16666666666667 0.66932584134115 204.383 > 97 102 Tl 0.83333333333333 0.16666666666667 0.66932584134115 204.383 > 97 103 Tl 0.33333333333333 0.66666666666667 0.66932584134115 204.383 > 97 104 Tl 0.83333333333333 0.66666666666667 0.66932584134115 204.383 > 97 105 Tl 0.16666666666667 0.33333333333333 0.33599250800782 204.383 > 97 106 Tl 0.66666666666667 0.33333333333333 0.33599250800782 204.383 > 97 107 Tl 0.16666666666667 0.83333333333333 0.33599250800782 204.383 > 97 108 Tl 0.66666666666667 0.83333333333333 0.33599250800782 204.383 > 97 109 Tl 0.16666666666667 0.33333333333333 0.83599250800782 204.383 > 97 110 Tl 0.66666666666667 0.33333333333333 0.83599250800782 204.383 > 97 111 Tl 0.16666666666667 0.83333333333333 0.83599250800782 204.383 > 97 112 Tl 0.66666666666667 0.83333333333333 0.83599250800782 204.383 > 97 113 Tl 0.00000000000000 0.00000000000000 0.00265917467449 204.383 > 97 114 Tl 0.50000000000000 0.00000000000000 0.00265917467449 204.383 > 97 115 Tl 0.00000000000000 0.50000000000000 0.00265917467449 204.383 > 97 116 Tl 0.50000000000000 0.50000000000000 0.00265917467449 204.383 > 97 117 Tl 0.00000000000000 0.00000000000000 0.50265917467449 204.383 > 97 118 Tl 0.50000000000000 0.00000000000000 0.50265917467449 204.383 > 97 119 Tl 0.00000000000000 0.50000000000000 0.50265917467449 204.383 > 97 120 Tl 0.50000000000000 0.50000000000000 0.50265917467449 204.383 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5320620 -0.0000000 0.0000000 0.0000000 5.5320620 0.0000000 0.0000000 0.0000000 4.6698686 -------------------------- Born effective charges -------------------------- 1 O -2.7793165 -0.8046140 -0.9959553 -0.8046140 -1.8502283 -0.5750151 -0.3446687 -0.1989946 -1.7006687 2 O -2.7793165 0.8046140 0.9959553 0.8046140 -1.8502283 -0.5750151 0.3446687 -0.1989946 -1.7006687 3 O -1.3856842 0.0000000 0.0000000 0.0000000 -3.2438607 1.1500302 0.0000000 0.3979892 -1.7006687 4 I 4.9289699 0.0000000 -0.0000000 0.0000000 4.9289699 0.0000000 0.0000000 -0.0000000 3.3007796 5 Tl 2.0153473 0.0000000 -0.0000000 0.0000000 2.0153473 0.0000000 0.0000000 -0.0000000 1.8012264 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000019 (zzz) 0.00000019 (zzz) 0.00000019 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 11 11 ] 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: 0.94, Number of G-points: 299, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/146) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 146 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 1.405 ( 0.000 0.000 0.000) 0.000 1.405 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 -0.000 -0.000) 0.000 3.862 ( -0.000 -0.000 0.000) 0.000 4.592 ( -0.000 0.000 0.000) 0.000 4.592 ( 0.000 0.000 -0.000) 0.000 7.873 ( 0.000 0.000 -0.000) 0.000 7.873 ( -0.000 0.000 -0.000) 0.000 9.073 ( -0.000 -0.000 0.000) 0.000 19.212 ( 0.000 0.000 -0.000) 0.000 19.212 ( 0.000 0.000 -0.000) 0.000 20.662 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/146) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 11.217 6.476 7.012) 14.729 0.354 ( 10.896 6.291 9.955) 16.044 0.635 ( 20.737 11.972 16.907) 29.312 1.439 ( 2.353 1.359 2.100) 3.434 1.588 ( 4.107 2.371 -4.173) 6.317 2.406 ( 4.822 2.784 -1.008) 5.658 3.846 ( -0.273 -0.158 -2.264) 2.286 4.626 ( 1.940 1.120 2.377) 3.266 4.984 ( 12.441 7.183 -16.371) 21.780 7.890 ( 1.117 0.645 0.902) 1.574 8.129 ( 13.146 7.590 -19.764) 24.920 9.638 ( -29.994 -17.317 56.288) 66.090 19.228 ( 1.042 0.602 0.748) 1.417 20.377 ( 22.928 13.238 -39.640) 47.668 21.944 ( 18.175 10.493 -21.119) 29.773 ======================= Grid point 2 (3/146) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 9.242 5.336 5.472) 11.993 0.636 ( 7.866 4.541 6.635) 11.248 1.163 ( 15.175 8.761 12.043) 21.262 1.545 ( 4.562 2.634 4.316) 6.810 1.639 ( 3.249 1.876 0.558) 3.792 2.553 ( 9.174 5.297 3.698) 11.220 3.801 ( -0.686 -0.396 -3.873) 3.954 4.717 ( 3.341 1.929 3.999) 5.556 5.055 ( 7.200 4.157 -5.016) 9.710 7.935 ( 1.950 1.126 1.507) 2.709 8.176 ( 9.051 5.225 -9.567) 14.168 9.725 ( -11.096 -6.406 27.606) 30.435 19.258 ( 0.917 0.529 0.520) 1.180 20.351 ( 8.564 4.944 -18.461) 20.943 22.086 ( 11.562 6.675 -5.789) 14.552 ======================= Grid point 3 (4/146) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 6.697 3.866 3.631) 8.543 0.816 ( 4.901 2.830 3.423) 6.614 1.489 ( 7.579 4.376 6.669) 11.003 1.702 ( 5.215 3.011 5.274) 8.005 1.721 ( 3.147 1.817 2.270) 4.285 2.839 ( 13.067 7.544 6.007) 16.240 3.735 ( -1.021 -0.589 -4.344) 4.501 4.837 ( 3.676 2.122 4.333) 6.065 5.143 ( 4.579 2.644 0.109) 5.288 7.995 ( 2.217 1.280 1.625) 3.032 8.258 ( 8.124 4.691 -5.489) 10.869 9.832 ( -4.511 -2.604 16.666) 17.461 19.266 ( -0.183 -0.106 -0.477) 0.522 20.282 ( 2.618 1.512 -12.086) 12.459 22.237 ( 7.378 4.259 -1.002) 8.578 ======================= Grid point 4 (5/146) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 2.803 1.619 1.517) 3.575 0.927 ( 4.115 2.376 1.939) 5.132 1.645 ( 2.929 1.691 3.709) 5.020 1.803 ( 2.439 1.408 2.124) 3.528 1.849 ( 3.827 2.210 4.151) 6.063 3.141 ( 10.556 6.094 4.190) 12.889 3.668 ( -0.983 -0.567 -3.486) 3.666 4.947 ( 2.816 1.626 3.305) 4.636 5.230 ( 2.772 1.600 2.232) 3.902 8.052 ( 1.757 1.014 1.229) 2.372 8.353 ( 6.119 3.533 -2.827) 7.610 9.924 ( -1.623 -0.937 9.378) 9.563 19.244 ( -0.962 -0.556 -1.094) 1.559 20.187 ( -0.041 -0.024 -7.991) 7.991 22.340 ( 3.576 2.064 0.178) 4.132 ======================= Grid point 5 (6/146) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 0.950 0.548 0.432) 1.179 0.996 ( 1.413 0.816 0.591) 1.735 1.707 ( 0.708 0.409 1.261) 1.503 1.856 ( 0.960 0.554 0.902) 1.429 1.935 ( 1.365 0.788 1.560) 2.218 3.317 ( 3.834 2.213 1.283) 4.609 3.624 ( -0.418 -0.241 -1.357) 1.440 5.013 ( 1.051 0.607 1.234) 1.730 5.290 ( 1.011 0.584 1.245) 1.707 8.086 ( 0.669 0.386 0.456) 0.896 8.417 ( 2.305 1.331 -0.854) 2.795 9.978 ( -0.370 -0.214 3.059) 3.089 19.216 ( -0.541 -0.312 -0.569) 0.845 20.116 ( -0.329 -0.190 -2.919) 2.943 22.384 ( 0.954 0.551 0.129) 1.109 ======================= Grid point 12 (7/146) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 0.000 6.187 10.436) 12.132 0.459 ( 0.000 6.960 12.408) 14.227 0.863 ( -0.000 17.872 20.095) 26.892 1.490 ( 0.000 3.020 4.804) 5.675 1.568 ( -0.000 7.803 -0.366) 7.812 2.347 ( -0.000 2.188 0.631) 2.277 3.806 ( -0.000 -0.236 -4.580) 4.586 4.544 ( 0.000 -2.530 -2.068) 3.268 4.884 ( -0.000 19.007 -6.647) 20.136 7.936 ( 0.000 2.414 3.457) 4.216 7.992 ( -0.000 9.561 -5.127) 10.849 10.128 ( 0.000 -38.360 29.881) 48.624 19.368 ( 0.000 5.975 8.532) 10.416 19.921 ( -0.000 41.729 -30.566) 51.726 21.768 ( -0.000 13.929 -4.585) 14.665 ======================= Grid point 13 (8/146) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 6.528 4.530 7.663) 11.039 0.669 ( 3.984 5.103 7.844) 10.171 1.242 ( 6.365 11.091 12.021) 17.550 1.596 ( 1.698 3.942 6.944) 8.164 1.664 ( 1.699 5.591 3.823) 6.983 2.478 ( 9.074 3.921 5.005) 11.080 3.741 ( 0.222 -0.330 -6.346) 6.359 4.588 ( 11.185 -5.005 -1.407) 12.334 4.991 ( 2.967 12.718 -3.154) 13.435 7.982 ( -1.437 4.098 3.095) 5.333 8.072 ( 4.384 6.798 -1.614) 8.248 10.074 ( -9.078 -17.873 20.062) 28.361 19.419 ( -10.825 10.045 6.472) 16.124 20.065 ( 13.201 14.629 -14.958) 24.739 21.928 ( 10.367 8.896 -1.457) 13.738 ======================= Grid point 14 (9/146) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 5.231 3.103 4.923) 7.825 0.825 ( 3.305 3.498 3.905) 6.198 1.482 ( 6.595 2.471 4.060) 8.129 1.759 ( 1.702 4.209 9.141) 10.207 1.788 ( 1.337 5.717 5.422) 7.992 2.758 ( 12.439 5.816 6.592) 15.231 3.667 ( 0.852 -0.060 -7.058) 7.109 4.719 ( 13.078 -5.563 -0.012) 14.212 5.100 ( 3.985 6.691 -1.313) 7.897 8.040 ( -0.950 4.562 3.266) 5.690 8.183 ( 4.503 7.185 -0.600) 8.501 10.050 ( -6.023 -8.637 13.669) 17.255 19.404 ( -10.369 8.841 4.082) 14.224 20.143 ( 4.519 4.378 -7.043) 9.444 22.136 ( 9.911 5.226 -0.057) 11.205 ======================= Grid point 15 (10/146) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 3.034 1.446 2.302) 4.074 0.928 ( 2.697 2.811 2.276) 4.512 1.598 ( 6.061 -1.828 0.292) 6.337 1.872 ( -1.323 2.410 6.214) 6.795 1.942 ( -0.184 6.617 8.189) 10.530 3.037 ( 11.903 2.549 2.978) 12.532 3.612 ( 1.736 1.342 -6.286) 6.658 4.854 ( 10.735 -4.779 -0.062) 11.751 5.186 ( 4.547 0.918 -0.388) 4.655 8.098 ( -1.458 4.608 2.796) 5.584 8.306 ( 4.122 7.258 -0.074) 8.347 10.050 ( -3.934 -4.970 8.377) 10.505 19.364 ( -9.425 7.036 2.904) 12.115 20.138 ( -0.438 1.373 -1.861) 2.354 22.286 ( 6.068 2.415 0.051) 6.531 ======================= Grid point 16 (11/146) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 1.142 0.588 0.824) 1.527 0.997 ( 1.228 1.422 1.158) 2.207 1.644 ( 4.811 -3.429 -2.009) 6.240 1.913 ( -2.644 0.367 3.860) 4.693 2.051 ( -5.309 6.797 7.299) 11.298 3.199 ( 9.415 -3.591 -1.101) 10.136 3.601 ( 2.209 3.500 -4.265) 5.943 4.936 ( 6.990 -4.389 -1.756) 8.439 5.231 ( 3.983 -3.300 -1.323) 5.339 8.133 ( -2.449 3.994 1.754) 5.003 8.413 ( 2.006 6.119 0.535) 6.461 10.031 ( -3.374 -3.596 3.410) 5.996 19.326 ( -7.707 6.151 3.090) 10.333 20.137 ( -1.753 1.169 3.566) 4.142 22.359 ( 2.708 0.635 -0.426) 2.813 ======================= Grid point 17 (12/146) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -0.719 -0.500 -0.047) 0.877 1.011 ( -1.294 0.046 0.103) 1.299 1.639 ( 3.154 -3.737 -3.606) 6.075 1.890 ( -3.656 -1.566 1.042) 4.112 2.065 ( -10.040 6.076 5.307) 12.880 3.233 ( 4.703 -7.474 -3.191) 9.389 3.626 ( 2.087 3.504 -2.301) 4.683 4.943 ( 3.365 -4.548 -3.606) 6.709 5.213 ( 2.970 -5.394 -3.930) 7.304 8.132 ( -3.513 2.838 0.583) 4.553 8.473 ( -1.655 4.083 1.813) 4.764 9.962 ( -3.608 -3.125 -1.748) 5.083 19.320 ( -5.714 6.019 3.951) 9.192 20.198 ( -1.366 1.786 8.709) 8.995 22.375 ( 0.588 -0.455 -0.831) 1.115 ======================= Grid point 18 (13/146) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -2.967 -1.855 -0.941) 3.623 0.962 ( -4.189 -1.041 -0.822) 4.394 1.592 ( 0.611 -3.350 -4.234) 5.433 1.809 ( -4.255 -2.955 -1.424) 5.373 1.993 ( -13.031 4.986 3.940) 14.498 3.116 ( -3.775 -9.709 -6.222) 12.134 3.673 ( 3.105 2.072 -0.062) 3.734 4.877 ( 0.304 -5.360 -4.881) 7.256 5.156 ( 3.052 -4.481 -5.259) 7.553 8.094 ( -4.268 1.545 -0.301) 4.549 8.478 ( -5.639 1.912 4.304) 7.347 9.831 ( -3.738 -2.758 -7.366) 8.709 19.344 ( -4.712 5.828 4.168) 8.576 20.320 ( -1.081 2.018 11.960) 12.177 22.351 ( -1.314 -1.650 -0.975) 2.324 ======================= Grid point 19 (14/146) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -6.278 -3.309 -1.673) 7.292 0.855 ( -6.852 -1.529 -1.801) 7.248 1.491 ( -4.906 -2.992 -4.274) 7.162 1.691 ( -4.608 -3.151 -2.659) 6.183 1.873 ( -14.199 4.238 3.471) 15.219 2.831 ( -9.042 -11.145 -9.195) 17.045 3.745 ( 3.406 1.058 1.475) 3.859 4.765 ( -0.808 -5.909 -4.828) 7.673 5.117 ( 2.460 -1.811 -3.823) 4.894 8.032 ( -4.412 0.591 -0.639) 4.497 8.451 ( -8.517 0.276 7.994) 11.684 9.638 ( -3.276 -2.123 -13.389) 13.946 19.363 ( -5.074 4.937 3.104) 7.730 20.462 ( -1.549 1.628 12.715) 12.912 22.287 ( -3.433 -3.013 -0.294) 4.577 ======================= Grid point 20 (15/146) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( -10.216 -3.460 -1.116) 10.844 0.687 ( -10.530 -1.695 -2.922) 11.059 1.262 ( -16.673 -3.035 -4.993) 17.667 1.572 ( -5.415 -1.524 -1.642) 5.860 1.744 ( -10.784 2.394 2.193) 11.262 2.532 ( -5.489 -8.049 -6.650) 11.795 3.813 ( 2.421 0.431 1.453) 2.857 4.660 ( -0.969 -4.196 -3.086) 5.297 5.107 ( 0.949 -0.318 -0.846) 1.310 7.967 ( -3.865 0.198 -0.464) 3.898 8.434 ( -8.845 -0.324 11.692) 14.664 9.392 ( -3.137 -1.358 -18.268) 18.585 19.344 ( -5.615 3.110 1.373) 6.564 20.588 ( -1.632 1.101 10.817) 10.995 22.209 ( -4.355 -3.122 2.091) 5.752 ======================= Grid point 21 (16/146) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( -13.783 0.000 0.000) 13.783 0.469 ( -14.426 0.000 0.000) 14.426 0.866 ( -27.438 0.000 0.000) 27.438 1.478 ( -4.825 0.000 0.000) 4.825 1.663 ( -4.110 0.000 0.000) 4.110 2.412 ( -1.659 0.000 0.000) 1.659 3.850 ( 1.137 -0.000 -0.000) 1.137 4.607 ( -0.918 0.000 0.000) 0.918 5.115 ( 0.088 -0.000 -0.000) 0.088 7.916 ( -2.804 0.000 0.000) 2.804 8.436 ( -4.934 0.000 0.000) 4.934 9.158 ( -5.614 0.000 0.000) 5.614 19.287 ( -4.784 0.000 0.000) 4.784 20.661 ( 0.031 -0.000 -0.000) 0.031 22.169 ( -2.387 0.000 0.000) 2.387 ======================= Grid point 24 (17/146) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 0.000 4.565 6.997) 8.355 0.769 ( 0.000 4.253 6.178) 7.501 1.374 ( -0.000 5.183 4.869) 7.111 1.689 ( 0.000 3.191 6.420) 7.169 1.768 ( -0.000 6.758 6.408) 9.313 2.565 ( 0.000 8.236 12.455) 14.932 3.648 ( -0.000 -0.670 -8.363) 8.390 4.437 ( 0.000 -3.395 -1.931) 3.906 5.042 ( -0.000 8.405 -1.418) 8.523 8.088 ( -0.000 9.325 0.062) 9.325 8.095 ( 0.000 3.730 5.252) 6.441 10.169 ( 0.000 -16.206 13.169) 20.882 19.761 ( 0.000 9.092 13.137) 15.976 19.901 ( -0.000 15.538 -13.351) 20.486 21.929 ( -0.000 7.841 1.944) 8.079 ======================= Grid point 25 (18/146) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 3.554 2.915 4.549) 6.467 0.866 ( 1.213 3.216 3.461) 4.878 1.437 ( 3.164 -0.725 -0.033) 3.246 1.834 ( 6.451 2.555 6.365) 9.416 1.895 ( -0.265 5.357 6.235) 8.224 2.823 ( 1.733 9.259 12.813) 15.903 3.548 ( 1.751 -0.887 -9.340) 9.544 4.478 ( 10.397 -3.561 -0.745) 11.015 5.088 ( 1.841 2.764 -1.240) 3.545 8.157 ( -2.166 7.001 3.854) 8.280 8.216 ( 2.110 8.234 2.464) 8.850 10.159 ( -2.524 -10.907 9.148) 14.458 19.728 ( -13.529 10.993 -0.108) 17.433 20.076 ( 5.709 6.187 3.359) 9.064 22.068 ( 6.358 5.498 2.324) 8.721 ======================= Grid point 26 (19/146) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 2.707 1.506 2.382) 3.908 0.943 ( 1.878 2.514 2.075) 3.762 1.470 ( 5.740 -3.644 -2.365) 7.199 1.975 ( -0.999 2.863 4.168) 5.154 2.060 ( 7.527 3.484 8.251) 11.699 3.004 ( 0.019 3.992 5.630) 6.902 3.487 ( 4.723 0.272 -8.271) 9.529 4.617 ( 12.635 -4.203 -0.778) 13.339 5.116 ( 3.363 -1.908 -0.980) 3.989 8.219 ( -3.092 5.804 3.767) 7.579 8.351 ( 1.765 10.411 2.033) 10.753 10.129 ( -2.715 -7.581 5.751) 9.895 19.623 ( -11.029 8.172 -0.546) 13.737 20.198 ( -1.896 4.046 6.869) 8.195 22.223 ( 6.062 2.928 1.334) 6.863 ======================= Grid point 27 (20/146) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 1.169 0.750 0.979) 1.699 1.007 ( 1.323 1.596 1.438) 2.523 1.486 ( 6.403 -4.979 -3.941) 9.018 1.995 ( -3.096 0.848 1.905) 3.733 2.279 ( 1.429 5.270 9.829) 11.243 3.039 ( 2.476 -2.869 -1.456) 4.060 3.498 ( 6.513 1.582 -6.173) 9.112 4.725 ( 10.258 -5.560 -2.752) 11.988 5.125 ( 2.981 -4.652 -1.562) 5.742 8.247 ( -4.107 4.579 2.412) 6.607 8.481 ( 0.376 10.400 2.094) 10.616 10.077 ( -3.351 -6.048 2.477) 7.344 19.541 ( -8.387 6.421 0.728) 10.588 20.280 ( -4.149 3.969 9.958) 11.495 22.317 ( 3.361 1.095 0.171) 3.540 ======================= Grid point 28 (21/146) ======================= q-point: (-0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -0.388 -0.170 0.233) 0.484 1.034 ( -0.825 0.676 0.653) 1.251 1.485 ( 5.941 -4.898 -4.453) 8.895 1.946 ( -4.622 -0.757 -0.517) 4.712 2.383 ( -9.595 6.041 9.830) 15.006 3.034 ( 6.280 -6.191 -3.799) 9.602 3.542 ( 6.405 1.050 -5.014) 8.202 4.769 ( 7.665 -5.412 -3.786) 10.118 5.073 ( 1.123 -6.628 -4.219) 7.937 8.232 ( -4.972 3.124 0.949) 5.949 8.578 ( -1.836 8.658 2.547) 9.210 9.979 ( -5.012 -5.332 -0.832) 7.365 19.507 ( -5.831 5.707 2.421) 8.510 20.385 ( -3.650 4.152 12.077) 13.282 22.350 ( 1.090 0.057 -0.567) 1.230 ======================= Grid point 29 (22/146) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -2.508 -1.051 -0.267) 2.732 1.007 ( -3.438 -0.258 -0.212) 3.455 1.480 ( 4.406 -3.403 -3.448) 6.548 1.844 ( -5.540 -1.783 -1.955) 6.139 2.348 ( -15.637 5.764 9.076) 18.977 2.982 ( 0.213 -7.894 -6.184) 10.030 3.594 ( 6.801 0.351 -2.982) 7.434 4.767 ( 2.282 -3.763 -3.563) 5.663 4.982 ( 3.970 -6.520 -5.607) 9.472 8.180 ( -5.484 1.690 0.008) 5.738 8.632 ( -4.039 5.918 3.591) 8.015 9.818 ( -7.319 -4.512 -4.001) 9.483 19.512 ( -4.572 4.967 3.071) 7.417 20.513 ( -2.506 3.598 11.623) 12.423 22.341 ( -0.684 -0.779 -0.923) 1.388 ======================= Grid point 30 (23/146) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -5.202 -1.265 -0.451) 5.372 0.929 ( -5.931 -0.625 -0.543) 5.988 1.469 ( 0.556 -1.549 -1.837) 2.467 1.721 ( -5.663 -1.602 -1.695) 6.124 2.255 ( -18.969 6.626 8.939) 21.992 2.743 ( -7.870 -9.762 -9.880) 15.964 3.681 ( 6.886 0.273 -0.502) 6.909 4.693 ( -1.596 -3.180 -2.795) 4.524 4.982 ( 7.049 -2.341 -3.040) 8.026 8.107 ( -5.479 0.616 -0.233) 5.518 8.646 ( -5.353 2.817 4.345) 7.448 9.603 ( -9.585 -2.857 -5.659) 11.491 19.510 ( -4.989 3.173 2.011) 6.245 20.624 ( -1.484 2.141 7.721) 8.149 22.300 ( -2.194 -1.251 -0.724) 2.628 ======================= Grid point 31 (24/146) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -7.993 0.000 0.000) 7.993 0.813 ( -8.852 0.000 0.000) 8.852 1.406 ( -7.257 0.000 0.000) 7.257 1.628 ( -4.696 0.000 0.000) 4.696 2.040 ( -22.265 0.000 0.000) 22.265 2.513 ( -5.484 0.000 0.000) 5.484 3.769 ( 4.871 -0.000 -0.000) 4.871 4.639 ( -1.302 0.000 0.000) 1.302 5.048 ( 5.020 -0.000 -0.000) 5.020 8.031 ( -4.903 0.000 0.000) 4.903 8.610 ( -5.831 0.000 0.000) 5.831 9.395 ( -10.326 0.000 0.000) 10.326 19.456 ( -5.920 0.000 0.000) 5.920 20.667 ( -0.607 0.000 0.000) 0.607 22.251 ( -2.835 0.000 0.000) 2.835 ======================= Grid point 36 (25/146) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 0.000 2.166 2.960) 3.668 0.915 ( -0.000 2.645 2.141) 3.403 1.387 ( 0.000 -2.821 -2.006) 3.462 1.821 ( 0.000 -0.871 2.105) 2.278 2.004 ( -0.000 3.933 5.087) 6.431 3.077 ( 0.000 9.655 13.769) 16.817 3.399 ( -0.000 -2.447 -10.803) 11.077 4.386 ( 0.000 -0.792 1.363) 1.577 5.062 ( 0.000 -1.729 -1.262) 2.140 8.282 ( 0.000 3.670 5.103) 6.285 8.315 ( -0.000 13.859 2.287) 14.047 10.171 ( 0.000 -9.896 5.834) 11.487 19.824 ( -0.000 5.221 -8.375) 9.869 20.227 ( 0.000 8.816 12.946) 15.663 22.103 ( -0.000 4.786 3.630) 6.007 ======================= Grid point 37 (26/146) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 2.814 1.119 1.523) 3.390 0.961 ( 0.980 2.152 1.225) 2.663 1.344 ( 2.040 -3.862 -3.044) 5.323 1.918 ( 12.987 -2.136 0.396) 13.167 2.073 ( -0.647 2.058 3.303) 3.945 3.185 ( -6.717 1.664 2.410) 7.328 3.314 ( 4.518 0.040 -4.906) 6.670 4.460 ( 5.982 -0.288 1.811) 6.257 5.043 ( 1.948 -3.641 -0.121) 4.131 8.349 ( -2.307 3.796 4.093) 6.041 8.471 ( 0.281 14.264 2.779) 14.535 10.139 ( -0.931 -8.368 3.340) 9.058 19.738 ( -3.913 3.135 -5.812) 7.676 20.411 ( -3.521 7.125 11.349) 13.855 22.206 ( 3.026 3.263 3.082) 5.413 ======================= Grid point 38 (27/146) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 1.784 0.770 0.843) 2.118 1.013 ( 2.032 1.579 1.131) 2.811 1.312 ( 4.228 -4.659 -4.187) 7.557 2.057 ( -1.415 0.138 1.059) 1.773 2.183 ( 18.207 -1.286 0.202) 18.253 3.087 ( -5.629 -1.766 -0.645) 5.935 3.333 ( 4.798 -0.649 -4.230) 6.429 4.546 ( 5.556 -2.121 -0.267) 5.953 5.045 ( 1.435 -3.622 0.120) 3.898 8.371 ( -4.091 3.129 2.573) 5.757 8.616 ( -0.886 13.004 2.782) 13.328 10.080 ( -1.836 -7.127 1.244) 7.464 19.652 ( -3.623 2.451 -2.935) 5.268 20.525 ( -5.176 5.823 10.833) 13.344 22.296 ( 2.286 1.742 1.688) 3.333 ======================= Grid point 39 (28/146) ======================= q-point: (-0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 0.086 0.243 0.289) 0.387 1.059 ( 0.129 1.219 1.187) 1.706 1.299 ( 6.421 -4.446 -4.198) 8.867 1.998 ( -4.895 -0.691 -1.204) 5.088 2.442 ( 15.234 -1.228 0.364) 15.288 2.998 ( -5.774 -0.883 2.423) 6.323 3.361 ( 8.124 -1.523 -5.328) 9.833 4.597 ( 5.630 -2.291 -0.897) 6.144 4.993 ( -2.279 -4.672 -2.609) 5.816 8.343 ( -5.425 2.061 1.088) 5.905 8.721 ( -2.363 9.797 2.485) 10.379 9.990 ( -3.792 -5.713 -0.483) 6.874 19.612 ( -2.184 2.386 -0.315) 3.250 20.618 ( -4.403 4.580 9.786) 11.667 22.340 ( 0.619 0.734 0.549) 1.106 ======================= Grid point 40 (29/146) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -1.519 -0.257 0.018) 1.541 1.053 ( -2.792 0.251 0.201) 2.810 1.336 ( 7.212 -2.204 -2.039) 7.813 1.893 ( -5.743 -0.996 -1.567) 6.036 2.574 ( 2.774 -0.486 1.552) 3.215 2.945 ( -6.854 -0.108 1.582) 7.035 3.425 ( 9.575 -1.082 -3.442) 10.233 4.667 ( 6.052 -0.303 -0.073) 6.060 4.860 ( -3.152 -4.983 -4.131) 7.199 8.278 ( -6.042 0.931 0.189) 6.117 8.767 ( -3.380 5.097 1.839) 6.387 9.861 ( -6.881 -3.401 -1.371) 7.797 19.609 ( -1.684 1.885 0.854) 2.668 20.691 ( -3.065 2.631 6.360) 7.534 22.343 ( -0.834 0.051 -0.102) 0.842 ======================= Grid point 41 (30/146) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -3.400 0.000 0.000) 3.400 1.000 ( -4.392 0.000 0.000) 4.392 1.409 ( 4.977 -0.000 -0.000) 4.977 1.791 ( -6.047 0.000 0.000) 6.047 2.578 ( -6.116 0.000 0.000) 6.116 2.770 ( -14.297 0.000 0.000) 14.297 3.549 ( 9.868 -0.000 -0.000) 9.868 4.701 ( -2.578 0.000 0.000) 2.578 4.833 ( 7.836 -0.000 -0.000) 7.836 8.193 ( -6.005 0.000 0.000) 6.005 8.748 ( -3.810 0.000 0.000) 3.810 9.711 ( -9.897 0.000 0.000) 9.897 19.593 ( -2.987 0.000 0.000) 2.987 20.705 ( -2.049 0.000 0.000) 2.049 22.321 ( -1.830 0.000 0.000) 1.830 ======================= Grid point 48 (31/146) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -0.000 0.342 -0.111) 0.360 0.981 ( -0.000 1.856 0.604) 1.952 1.275 ( 0.000 -3.100 -2.382) 3.909 1.751 ( 0.000 -4.294 -3.289) 5.409 2.126 ( 0.000 1.007 2.125) 2.352 3.088 ( -0.000 -4.531 -9.960) 10.943 3.350 ( 0.000 -1.174 1.869) 2.207 4.471 ( 0.000 2.290 3.862) 4.490 5.013 ( 0.000 -2.330 2.145) 3.167 8.438 ( 0.000 2.558 3.565) 4.388 8.629 ( -0.000 14.870 2.810) 15.133 10.102 ( 0.000 -8.015 1.560) 8.166 19.706 ( -0.000 0.646 -5.636) 5.673 20.617 ( 0.000 6.149 9.178) 11.047 22.253 ( -0.000 2.859 3.576) 4.578 ======================= Grid point 49 (32/146) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 4.386 0.123 -0.261) 4.395 1.007 ( 1.051 1.397 0.333) 1.780 1.217 ( -0.687 -2.720 -2.374) 3.675 1.819 ( 18.182 -3.439 -3.227) 18.783 2.126 ( -2.853 0.097 0.393) 2.882 2.987 ( 4.838 -3.855 -6.565) 9.020 3.295 ( -1.923 -4.555 -2.076) 5.362 4.531 ( -0.152 1.698 2.812) 3.288 5.034 ( -0.435 -0.925 2.429) 2.635 8.472 ( -2.688 1.858 2.265) 3.975 8.770 ( -0.893 12.053 2.435) 12.328 10.046 ( -0.564 -6.663 0.339) 6.695 19.648 ( -0.476 0.153 -3.582) 3.617 20.732 ( -2.536 4.383 6.968) 8.614 22.317 ( 0.659 1.825 2.491) 3.157 ======================= Grid point 50 (33/146) ======================= q-point: (-0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 1.966 0.228 0.095) 1.982 1.060 ( 4.030 1.273 0.923) 4.326 1.163 ( 0.649 -2.630 -2.501) 3.687 2.056 ( -4.616 0.216 -0.912) 4.710 2.098 ( 23.665 -2.456 -1.799) 23.860 3.004 ( 6.027 -1.845 -1.485) 6.476 3.227 ( 1.362 -2.554 -2.024) 3.532 4.564 ( 0.053 0.932 1.576) 1.832 5.002 ( -4.557 -1.576 -0.215) 4.827 8.445 ( -4.892 0.983 0.870) 5.065 8.851 ( -2.206 6.625 1.499) 7.142 9.984 ( -1.816 -3.898 -0.261) 4.308 19.622 ( 0.381 0.359 -1.178) 1.289 20.787 ( -2.980 2.469 4.430) 5.882 22.353 ( 0.029 0.778 1.006) 1.272 ======================= Grid point 51 (34/146) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -0.333 0.000 0.000) 0.333 1.095 ( -2.254 0.000 0.000) 2.254 1.196 ( 8.319 -0.000 -0.000) 8.319 1.964 ( -5.831 0.000 0.000) 5.831 2.399 ( 17.929 -0.000 -0.000) 17.929 3.044 ( -1.027 0.000 0.000) 1.027 3.265 ( 7.280 -0.000 -0.000) 7.280 4.597 ( 3.146 -0.000 -0.000) 3.146 4.897 ( -6.806 0.000 0.000) 6.806 8.372 ( -5.988 0.000 0.000) 5.988 8.849 ( -3.083 0.000 0.000) 3.083 9.922 ( -4.250 0.000 0.000) 4.250 19.627 ( 0.349 -0.000 -0.000) 0.349 20.782 ( -2.953 0.000 0.000) 2.953 22.356 ( -0.642 0.000 0.000) 0.642 ======================= Grid point 60 (35/146) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( -0.000 -0.074 -0.758) 0.762 1.013 ( -0.000 0.872 0.143) 0.884 1.197 ( 0.000 -1.151 -0.976) 1.509 1.605 ( 0.000 -2.434 -2.571) 3.541 2.159 ( 0.000 0.163 0.406) 0.437 2.849 ( -0.000 -2.544 -4.128) 4.849 3.227 ( 0.000 -4.791 -2.910) 5.606 4.582 ( 0.000 1.433 1.963) 2.431 5.074 ( 0.000 0.490 2.397) 2.446 8.525 ( 0.000 0.902 1.268) 1.556 8.885 ( -0.000 7.323 1.447) 7.464 10.003 ( 0.000 -4.221 -0.068) 4.222 19.612 ( -0.000 -0.280 -2.164) 2.182 20.836 ( 0.000 2.187 3.299) 3.958 22.351 ( 0.000 1.063 1.613) 1.932 ======================= Grid point 61 (36/146) ======================= q-point: (-0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 5.465 -0.000 -0.000) 5.465 1.025 ( 1.162 -0.000 -0.000) 1.162 1.164 ( -2.222 0.000 0.000) 2.222 1.736 ( 19.474 -0.000 -0.000) 19.474 2.127 ( -4.386 0.000 0.000) 4.386 2.870 ( 7.005 -0.000 -0.000) 7.005 3.189 ( 0.408 -0.000 -0.000) 0.408 4.592 ( -1.006 0.000 0.000) 1.006 5.065 ( -3.507 0.000 0.000) 3.507 8.514 ( -2.950 0.000 0.000) 2.950 8.916 ( -1.272 0.000 0.000) 1.272 9.981 ( -0.493 0.000 0.000) 0.493 19.604 ( 0.691 -0.000 -0.000) 0.691 20.853 ( -1.456 0.000 0.000) 1.456 22.365 ( -0.055 0.000 0.000) 0.055 ======================= Grid point 133 (37/146) ======================= q-point: ( 0.09 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 0.000 -0.000 12.316) 12.316 0.504 ( 0.000 -0.000 12.316) 12.316 0.964 ( 0.000 -0.000 22.649) 22.649 1.532 ( 0.000 -0.000 7.380) 7.380 1.532 ( 0.000 -0.000 7.380) 7.380 2.334 ( 0.000 -0.000 3.834) 3.834 3.739 ( -0.000 0.000 -7.093) 7.093 4.590 ( 0.000 -0.000 -0.246) 0.246 4.590 ( -0.000 -0.000 -0.246) 0.246 7.950 ( 0.000 -0.000 4.161) 4.161 7.950 ( 0.000 -0.000 4.161) 4.161 10.677 ( -0.000 0.000 -0.735) 0.735 19.382 ( 0.000 -0.000 9.329) 9.329 19.382 ( 0.000 -0.000 9.329) 9.329 21.667 ( 0.000 -0.000 5.188) 5.188 ======================= Grid point 134 (38/146) ======================= q-point: ( 0.18 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 3.346 1.932 9.199) 9.978 0.696 ( 3.825 2.209 7.873) 9.027 1.259 ( 6.703 3.870 12.489) 14.693 1.650 ( 1.912 1.104 9.782) 10.028 1.673 ( 3.611 2.085 8.177) 9.178 2.469 ( 6.459 3.729 7.807) 10.797 3.649 ( 0.560 0.323 -9.094) 9.117 4.666 ( 11.246 6.493 -4.011) 13.591 4.681 ( 5.116 2.953 0.394) 5.920 7.989 ( -0.186 -0.107 4.438) 4.443 8.038 ( 2.312 1.335 4.323) 5.081 10.487 ( -15.099 -8.717 6.012) 18.442 19.410 ( -4.292 -2.478 9.187) 10.439 19.778 ( 18.034 10.412 3.220) 21.071 21.820 ( 8.577 4.952 4.315) 10.803 ======================= Grid point 135 (39/146) ======================= q-point: ( 0.27 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 3.578 2.066 5.910) 7.211 0.829 ( 2.846 1.643 4.178) 5.315 1.471 ( 6.263 3.616 2.434) 7.631 1.815 ( 2.434 1.405 10.380) 10.753 1.845 ( 2.496 1.441 10.614) 10.998 2.730 ( 9.625 5.557 8.156) 13.786 3.557 ( 1.624 0.938 -10.144) 10.316 4.789 ( 5.596 3.231 -0.282) 6.468 4.872 ( 13.778 7.955 -4.239) 16.465 8.041 ( 0.267 0.154 4.227) 4.238 8.138 ( 3.004 1.734 4.029) 5.316 10.313 ( -10.803 -6.237 7.394) 14.501 19.418 ( -5.353 -3.091 8.347) 10.386 20.045 ( 6.840 3.949 2.045) 8.158 22.051 ( 9.938 5.738 2.543) 11.753 ======================= Grid point 136 (40/146) ======================= q-point: ( 0.36 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 2.075 1.198 2.213) 3.262 0.924 ( 2.763 1.595 3.460) 4.707 1.576 ( 4.984 2.878 -2.702) 6.358 1.963 ( 0.835 0.482 8.921) 8.973 1.998 ( -0.894 -0.516 12.504) 12.547 2.993 ( 9.924 5.729 3.179) 11.892 3.486 ( 3.213 1.855 -9.872) 10.547 4.882 ( 5.005 2.890 -2.038) 6.128 5.074 ( 10.590 6.114 -3.123) 12.620 8.092 ( 0.147 0.085 3.608) 3.612 8.249 ( 3.922 2.264 3.376) 5.648 10.215 ( -7.294 -4.211 5.283) 9.943 19.398 ( -6.086 -3.514 7.905) 10.577 20.141 ( 0.391 0.226 4.548) 4.571 22.236 ( 6.635 3.831 0.893) 7.714 ======================= Grid point 137 (41/146) ======================= q-point: ( 0.45 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 1.094 0.632 1.179) 1.729 0.996 ( 1.418 0.819 1.774) 2.414 1.611 ( 3.524 2.035 -5.344) 6.717 2.040 ( -2.082 -1.202 6.109) 6.565 2.087 ( -5.136 -2.965 12.777) 14.086 3.175 ( 7.932 4.580 -2.220) 9.424 3.464 ( 5.237 3.024 -7.959) 9.996 4.929 ( 3.468 2.002 -4.356) 5.917 5.192 ( 5.270 3.043 -3.935) 7.246 8.126 ( -0.590 -0.340 2.773) 2.855 8.362 ( 3.810 2.200 2.741) 5.183 10.130 ( -6.275 -3.623 2.242) 7.585 19.375 ( -5.648 -3.261 8.499) 10.713 20.203 ( -1.096 -0.633 8.431) 8.525 22.332 ( 3.127 1.805 -0.403) 3.633 ======================= Grid point 138 (42/146) ======================= q-point: (-0.45 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -0.493 -0.285 0.423) 0.710 1.018 ( -0.641 -0.370 0.577) 0.939 1.595 ( 2.150 1.241 -6.609) 7.060 2.022 ( -4.975 -2.872 2.906) 6.438 2.095 ( -8.510 -4.913 11.883) 15.419 3.240 ( 3.021 1.744 -5.882) 6.838 3.508 ( 6.753 3.899 -4.977) 9.251 4.914 ( 1.516 0.876 -6.531) 6.762 5.190 ( 1.117 0.645 -6.535) 6.661 8.130 ( -1.760 -1.016 1.964) 2.826 8.455 ( 2.182 1.260 3.078) 3.978 10.009 ( -6.982 -4.031 -1.276) 8.162 19.380 ( -4.590 -2.650 9.527) 10.902 20.305 ( -0.482 -0.278 11.701) 11.714 22.361 ( 0.996 0.575 -1.153) 1.628 ======================= Grid point 139 (43/146) ======================= q-point: (-0.36 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -2.636 -1.522 -0.367) 3.066 0.982 ( -3.288 -1.898 -0.191) 3.802 1.549 ( 0.806 0.465 -6.244) 6.313 1.922 ( -7.014 -4.049 0.516) 8.115 2.038 ( -10.582 -6.110 10.771) 16.289 3.139 ( -4.683 -2.704 -9.180) 10.654 3.602 ( 6.874 3.969 -2.329) 8.272 4.842 ( -0.179 -0.103 -7.877) 7.880 5.114 ( 0.651 0.376 -8.011) 8.046 8.103 ( -2.954 -1.706 1.421) 3.695 8.519 ( -0.387 -0.223 4.958) 4.978 9.823 ( -8.282 -4.782 -5.105) 10.840 19.409 ( -4.198 -2.424 9.821) 10.952 20.445 ( 0.131 0.076 12.388) 12.389 22.349 ( -0.494 -0.285 -1.667) 1.762 ======================= Grid point 140 (44/146) ======================= q-point: (-0.27 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -5.368 -3.099 -1.320) 6.337 0.886 ( -6.126 -3.537 -0.244) 7.078 1.479 ( -2.219 -1.281 -4.169) 4.893 1.773 ( -7.916 -4.570 -0.356) 9.148 1.933 ( -11.905 -6.873 9.171) 16.525 2.858 ( -10.320 -5.958 -11.956) 16.881 3.709 ( 5.697 3.289 -0.823) 6.629 4.735 ( -1.076 -0.621 -7.997) 8.093 5.060 ( 2.577 1.488 -6.130) 6.814 8.052 ( -3.706 -2.140 1.328) 4.481 8.557 ( -2.902 -1.675 7.291) 8.024 9.573 ( -9.166 -5.292 -7.945) 13.234 19.430 ( -4.980 -2.875 9.002) 10.682 20.579 ( 0.180 0.104 9.674) 9.676 22.303 ( -1.865 -1.077 -2.261) 3.123 ======================= Grid point 141 (45/146) ======================= q-point: (-0.18 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -8.861 -5.116 -1.970) 10.420 0.739 ( -9.016 -5.205 0.479) 10.422 1.331 ( -11.538 -6.661 0.023) 13.323 1.623 ( -7.100 -4.099 0.542) 8.216 1.794 ( -10.016 -5.783 5.136) 12.655 2.540 ( -7.443 -4.297 -9.481) 12.796 3.794 ( 3.692 2.132 -0.734) 4.326 4.627 ( -0.837 -0.483 -6.821) 6.889 5.070 ( 3.157 1.823 -2.417) 4.375 7.996 ( -3.738 -2.158 1.742) 4.655 8.556 ( -4.806 -2.775 2.952) 6.286 9.322 ( -8.400 -4.850 -1.676) 9.844 19.419 ( -6.059 -3.498 7.928) 10.574 20.659 ( 0.015 0.008 2.713) 2.713 22.226 ( -2.426 -1.400 -3.897) 4.799 ======================= Grid point 142 (46/146) ======================= q-point: (-0.09 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( -11.242 -6.490 0.687) 12.999 0.553 ( -11.254 -6.497 2.921) 13.319 1.049 ( -20.063 -11.583 9.376) 24.992 1.522 ( -4.941 -2.852 2.551) 6.249 1.685 ( -4.942 -2.853 0.341) 5.717 2.382 ( -2.008 -1.159 -2.759) 3.604 3.830 ( 1.538 0.888 -2.168) 2.802 4.556 ( 0.470 0.271 -4.576) 4.608 5.091 ( -0.362 -0.209 -1.979) 2.023 7.953 ( -3.100 -1.790 2.544) 4.392 8.347 ( -9.784 -5.649 -15.037) 18.808 9.375 ( 3.121 1.802 27.232) 27.469 19.387 ( -6.184 -3.570 7.730) 10.523 20.584 ( -4.220 -2.437 -14.448) 15.248 22.085 ( -5.257 -3.035 -10.855) 12.437 ======================= Grid point 145 (47/146) ======================= q-point: ( 0.18 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 0.026 8.379) 8.379 0.784 ( 0.000 2.874 6.242) 6.872 1.357 ( 0.000 3.652 5.390) 6.511 1.747 ( 0.000 0.539 9.128) 9.144 1.789 ( 0.000 3.355 10.803) 11.312 2.594 ( 0.000 5.611 14.683) 15.718 3.529 ( -0.000 0.797 -11.337) 11.365 4.490 ( 0.000 -4.641 -1.004) 4.749 4.783 ( -0.000 16.121 -2.089) 16.255 8.047 ( 0.000 0.364 4.670) 4.684 8.103 ( 0.000 2.801 5.626) 6.285 10.524 ( 0.000 -12.446 1.805) 12.576 19.642 ( -0.000 5.919 5.153) 7.847 19.775 ( 0.000 7.990 14.050) 16.163 21.863 ( -0.000 5.130 6.117) 7.984 ======================= Grid point 146 (48/146) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 2.761 0.313 5.558) 6.214 0.869 ( 0.876 1.753 4.061) 4.509 1.426 ( 3.282 1.355 -0.980) 3.683 1.896 ( 5.733 0.130 8.499) 10.252 1.945 ( 1.003 1.765 10.582) 10.775 2.835 ( 0.281 6.641 14.376) 15.838 3.410 ( 1.675 1.607 -12.560) 12.773 4.540 ( 11.837 -4.612 -0.844) 12.732 4.898 ( 1.961 14.644 -3.179) 15.112 8.109 ( -0.489 2.224 4.645) 5.173 8.194 ( 0.242 2.953 5.458) 6.211 10.409 ( -4.556 -9.464 2.171) 10.726 19.645 ( -9.046 1.849 7.415) 11.842 20.063 ( 4.976 5.717 10.374) 12.848 22.021 ( 5.759 4.850 5.022) 9.050 ======================= Grid point 147 (49/146) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 1.808 0.491 2.597) 3.202 0.944 ( 1.857 1.176 3.284) 3.952 1.462 ( 5.313 -0.118 -4.433) 6.921 2.050 ( 0.562 -1.684 8.595) 8.776 2.123 ( 6.674 1.305 9.249) 11.480 3.002 ( -0.819 3.932 6.936) 8.015 3.330 ( 4.118 3.724 -11.904) 13.136 4.679 ( 12.821 -4.622 -2.026) 13.779 5.013 ( 4.501 10.129 -3.450) 11.608 8.170 ( -1.881 3.752 4.108) 5.873 8.289 ( 1.031 3.389 4.927) 6.068 10.297 ( -4.611 -6.501 1.501) 8.110 19.605 ( -8.811 -1.007 8.153) 12.046 20.240 ( -0.850 2.925 10.102) 10.551 22.192 ( 5.798 3.302 2.739) 7.213 ======================= Grid point 148 (50/146) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 1.126 0.299 1.410) 1.829 1.007 ( 1.174 0.853 2.099) 2.552 1.475 ( 5.507 -0.888 -6.423) 8.507 2.095 ( -1.754 -5.536 6.133) 8.446 2.324 ( 0.853 3.225 10.732) 11.238 3.050 ( 2.827 -0.952 -1.636) 3.402 3.328 ( 5.940 7.019 -9.306) 13.082 4.763 ( 8.912 -3.692 -4.944) 10.840 5.098 ( 4.107 3.511 -4.193) 6.839 8.205 ( -3.280 3.422 3.199) 5.719 8.396 ( 1.424 4.493 4.445) 6.479 10.190 ( -4.871 -5.158 -0.025) 7.094 19.570 ( -7.468 -2.411 9.305) 12.172 20.354 ( -2.768 2.151 11.578) 12.097 22.299 ( 3.223 1.564 0.786) 3.668 ======================= Grid point 149 (51/146) ======================= q-point: (-0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -0.024 -0.393 0.709) 0.811 1.036 ( -0.584 0.277 1.079) 1.258 1.463 ( 4.772 -0.800 -7.078) 8.574 2.053 ( -3.377 -8.086 3.409) 9.403 2.421 ( -9.802 3.642 12.113) 16.002 3.061 ( 6.906 -3.381 -6.026) 9.769 3.391 ( 7.106 7.428 -7.361) 12.644 4.772 ( 5.550 -2.274 -6.957) 9.186 5.079 ( 1.232 -1.653 -6.894) 7.196 8.205 ( -4.087 1.915 2.316) 5.073 8.505 ( 0.693 4.877 4.609) 6.746 10.054 ( -6.540 -5.125 -1.921) 8.528 19.566 ( -5.827 -2.825 10.606) 12.427 20.473 ( -2.259 2.133 12.123) 12.514 22.339 ( 1.043 0.473 -0.302) 1.185 ======================= Grid point 150 (52/146) ======================= q-point: (-0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -1.984 -1.364 0.125) 2.411 1.017 ( -2.881 -0.800 0.333) 3.009 1.446 ( 3.705 0.245 -6.053) 7.101 1.949 ( -4.724 -8.779 1.718) 10.116 2.394 ( -15.939 2.335 12.433) 20.350 3.009 ( 1.147 -5.166 -9.308) 10.707 3.492 ( 8.570 5.778 -4.737) 11.370 4.732 ( 1.853 -0.240 -7.532) 7.760 4.980 ( 1.890 -2.868 -8.413) 9.087 8.174 ( -4.571 0.207 1.861) 4.940 8.601 ( -0.626 3.793 5.477) 6.691 9.862 ( -9.182 -5.512 -3.563) 11.287 19.588 ( -5.120 -3.243 10.972) 12.534 20.593 ( -1.392 1.733 9.765) 10.015 22.336 ( -0.541 -0.216 -1.040) 1.192 ======================= Grid point 151 (53/146) ======================= q-point: (-0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -4.657 -2.291 -0.302) 5.199 0.949 ( -5.229 -1.815 0.227) 5.540 1.436 ( 1.674 1.039 -3.718) 4.208 1.817 ( -5.907 -7.740 1.515) 9.853 2.294 ( -19.360 1.320 11.819) 22.720 2.776 ( -6.962 -8.099 -11.758) 15.884 3.620 ( 8.241 4.402 -2.635) 9.707 4.652 ( -0.940 0.726 -6.994) 7.094 4.939 ( 5.390 0.829 -5.815) 7.973 8.122 ( -4.783 -1.144 1.958) 5.293 8.666 ( -2.517 1.196 4.959) 5.688 9.624 ( -11.102 -4.993 -2.552) 12.438 19.601 ( -5.657 -4.453 10.062) 12.372 20.670 ( -0.951 0.608 3.925) 4.084 22.296 ( -2.106 -0.525 -1.996) 2.949 ======================= Grid point 152 (54/146) ======================= q-point: (-0.18 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -7.962 -2.438 -0.163) 8.329 0.842 ( -7.734 -2.306 0.996) 8.132 1.413 ( -2.888 -0.068 -0.073) 2.890 1.695 ( -6.225 -4.964 2.605) 8.377 2.074 ( -21.770 -3.152 3.074) 22.211 2.521 ( -6.714 -2.723 -2.110) 7.546 3.729 ( 5.715 3.023 -2.263) 6.850 4.576 ( -1.445 2.929 -5.242) 6.176 5.004 ( 5.773 3.442 -1.464) 6.879 8.065 ( -4.528 -2.018 2.500) 5.552 8.612 ( -7.449 -2.915 -3.069) 8.567 9.465 ( -7.525 -1.798 7.896) 11.055 19.575 ( -6.283 -6.727 8.694) 12.662 20.648 ( -1.385 -1.242 -5.256) 5.575 22.220 ( -4.001 0.436 -3.381) 5.257 ======================= Grid point 153 (55/146) ======================= q-point: (-0.09 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -10.013 -0.436 2.641) 10.365 0.721 ( -9.349 -1.233 3.633) 10.106 1.334 ( -11.041 -2.001 5.888) 12.672 1.616 ( -5.666 -2.216 4.296) 7.448 1.788 ( -12.121 -4.078 0.239) 12.791 2.469 ( -6.662 4.955 5.479) 9.948 3.774 ( 2.478 1.395 -3.722) 4.684 4.549 ( -1.375 7.207 -2.983) 7.920 5.088 ( 1.073 1.962 0.343) 2.263 8.018 ( -3.703 -2.715 3.223) 5.610 8.335 ( -12.950 -4.159 -9.695) 16.703 9.612 ( 4.611 1.877 21.084) 21.663 19.509 ( -5.477 -10.424 7.675) 14.056 20.458 ( -6.292 -2.582 -16.246) 17.612 22.100 ( -8.186 2.759 -4.799) 9.882 ======================= Grid point 157 (56/146) ======================= q-point: ( 0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 0.000 -0.562 4.375) 4.411 0.915 ( 0.000 0.965 2.985) 3.138 1.383 ( -0.000 -0.349 -3.023) 3.044 1.892 ( 0.000 -3.298 3.950) 5.146 2.067 ( 0.000 -0.150 9.554) 9.555 3.090 ( 0.000 7.335 14.962) 16.663 3.256 ( -0.000 1.922 -13.951) 14.083 4.428 ( 0.000 -2.068 1.307) 2.446 4.948 ( -0.000 10.654 -3.942) 11.359 8.199 ( -0.000 5.127 4.949) 7.126 8.284 ( 0.000 3.237 5.151) 6.084 10.370 ( 0.000 -8.747 0.047) 8.747 19.770 ( 0.000 -2.507 3.836) 4.583 20.245 ( 0.000 7.662 13.963) 15.927 22.082 ( 0.000 4.061 5.713) 7.009 ======================= Grid point 158 (57/146) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 2.051 -0.693 2.487) 3.297 0.960 ( 1.246 0.482 2.339) 2.694 1.347 ( 1.866 -1.546 -4.191) 4.841 1.979 ( 12.391 -4.061 0.893) 13.070 2.150 ( -0.537 -2.833 7.307) 7.855 3.125 ( 1.096 1.959 -11.073) 11.298 3.247 ( -4.161 5.293 6.740) 9.527 4.495 ( 6.671 -1.453 1.298) 6.949 4.994 ( 2.287 6.745 -3.453) 7.915 8.296 ( -2.257 6.965 4.526) 8.607 8.371 ( 0.533 4.059 4.824) 6.326 10.284 ( -1.594 -6.856 -1.095) 7.123 19.750 ( -3.716 -5.192 4.903) 8.051 20.440 ( -2.276 5.735 12.305) 13.765 22.197 ( 2.683 2.938 4.406) 5.937 ======================= Grid point 159 (58/146) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 1.354 -0.128 1.382) 1.939 1.015 ( 2.122 0.349 1.938) 2.895 1.316 ( 3.758 -2.435 -5.324) 6.957 2.127 ( 1.694 -4.619 2.365) 5.458 2.225 ( 15.047 -3.220 1.187) 15.434 3.061 ( 1.424 1.558 -6.275) 6.620 3.255 ( -3.503 4.028 -0.299) 5.346 4.574 ( 5.943 -2.200 -1.636) 6.545 5.035 ( 1.991 2.755 -3.241) 4.697 8.336 ( -4.514 4.563 2.988) 7.080 8.489 ( 0.578 7.315 5.294) 9.048 10.184 ( -2.467 -5.577 -2.176) 6.475 19.712 ( -3.636 -6.343 6.860) 10.026 20.570 ( -3.784 4.150 11.216) 12.543 22.292 ( 1.935 1.588 2.483) 3.526 ======================= Grid point 160 (59/146) ======================= q-point: (-0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 0.373 -0.360 0.796) 0.950 1.060 ( 0.246 0.622 1.574) 1.710 1.297 ( 5.322 -2.207 -5.664) 8.080 2.069 ( -3.573 -6.589 1.259) 7.601 2.465 ( 16.024 -1.367 -0.359) 16.086 3.021 ( -4.270 0.348 0.810) 4.360 3.257 ( 4.849 4.826 -6.131) 9.186 4.605 ( 4.875 -1.376 -3.267) 6.028 4.995 ( -1.695 -1.173 -5.691) 6.053 8.321 ( -5.323 2.506 1.876) 6.175 8.618 ( -0.568 7.624 5.609) 9.482 10.061 ( -4.213 -5.023 -3.166) 7.280 19.703 ( -2.509 -6.593 8.731) 11.225 20.666 ( -3.388 2.943 9.201) 10.237 22.338 ( 0.364 0.594 1.120) 1.319 ======================= Grid point 161 (60/146) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -1.117 -0.936 0.356) 1.500 1.059 ( -2.482 -0.239 0.827) 2.627 1.313 ( 6.026 0.143 -4.398) 7.461 1.966 ( -4.395 -6.645 1.372) 8.084 2.612 ( 4.947 -2.002 1.212) 5.472 2.949 ( -7.912 0.289 -0.051) 7.917 3.340 ( 9.559 4.915 -5.091) 11.893 4.631 ( 3.696 1.891 -3.308) 5.308 4.859 ( -2.369 -2.797 -7.210) 8.088 8.273 ( -5.484 0.690 1.483) 5.723 8.723 ( -1.715 5.104 5.603) 7.771 9.901 ( -6.941 -4.293 -3.357) 8.825 19.719 ( -2.195 -6.959 9.406) 11.905 20.723 ( -2.698 1.245 4.624) 5.497 22.343 ( -1.044 0.005 0.195) 1.062 ======================= Grid point 162 (61/146) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -3.182 -1.288 0.109) 3.435 1.011 ( -4.165 -0.925 0.607) 4.310 1.366 ( 4.738 2.599 -2.661) 6.024 1.869 ( -5.370 -5.376 3.255) 8.266 2.604 ( -5.689 -4.084 -1.173) 7.101 2.769 ( -13.200 0.092 0.484) 13.209 3.490 ( 10.150 5.115 -2.523) 11.643 4.638 ( -2.198 4.444 -3.445) 6.037 4.800 ( 6.123 1.154 -3.574) 7.183 8.211 ( -5.314 -0.856 1.775) 5.668 8.766 ( -3.588 0.204 3.450) 4.982 9.727 ( -8.720 -2.041 -0.534) 8.971 19.722 ( -3.283 -8.401 8.528) 12.413 20.700 ( -2.477 -1.178 -2.575) 3.762 22.315 ( -2.418 0.198 -0.502) 2.478 ======================= Grid point 163 (62/146) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -5.383 -0.621 0.584) 5.450 0.940 ( -5.677 -0.803 1.040) 5.827 1.426 ( 2.126 3.748 -0.618) 4.354 1.797 ( -6.183 -3.535 5.394) 8.934 2.280 ( -17.159 -7.601 -7.981) 20.393 2.716 ( -8.865 5.070 9.242) 13.773 3.636 ( 7.155 4.321 -2.161) 8.634 4.609 ( -2.777 6.769 -1.860) 7.549 4.930 ( 8.191 5.529 0.446) 9.893 8.147 ( -4.947 -2.096 2.464) 5.911 8.666 ( -8.668 -4.603 -2.720) 10.184 9.650 ( -5.253 1.179 7.483) 9.219 19.668 ( -4.771 -11.367 6.716) 14.039 20.566 ( -2.844 -3.321 -10.288) 11.178 22.269 ( -3.910 1.942 -0.812) 4.441 ======================= Grid point 164 (63/146) ======================= q-point: (-0.09 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -6.505 1.383 2.572) 7.130 0.865 ( -6.265 0.076 2.316) 6.680 1.468 ( -1.889 3.955 1.785) 4.732 1.754 ( -5.972 -2.189 7.089) 9.525 1.930 ( -13.149 -5.291 -1.591) 14.263 2.749 ( -9.437 8.304 8.765) 15.325 3.703 ( 2.806 2.271 -3.963) 5.360 4.637 ( -2.079 11.148 -0.333) 11.345 5.091 ( 4.022 4.630 1.882) 6.415 8.089 ( -4.343 -3.182 3.170) 6.248 8.405 ( -12.751 -4.011 -5.586) 14.487 9.774 ( 2.808 1.702 14.064) 14.442 19.547 ( -5.077 -15.016 4.466) 16.469 20.346 ( -4.194 -2.330 -13.157) 14.005 22.213 ( -6.290 4.521 -0.924) 7.801 ======================= Grid point 169 (64/146) ======================= q-point: ( 0.36 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.000 -2.091 1.329) 2.477 0.977 ( 0.000 0.271 1.714) 1.736 1.284 ( -0.000 -1.750 -3.088) 3.549 1.805 ( 0.000 -6.458 -3.173) 7.195 2.203 ( 0.000 -4.113 5.584) 6.935 2.968 ( -0.000 2.365 -13.449) 13.655 3.383 ( 0.000 -0.163 3.047) 3.052 4.487 ( 0.000 1.149 3.735) 3.907 4.993 ( -0.000 4.967 -1.947) 5.335 8.435 ( -0.000 2.621 3.393) 4.288 8.457 ( -0.000 10.808 5.468) 12.113 10.216 ( 0.000 -6.086 -2.719) 6.666 19.766 ( 0.000 -8.242 4.452) 9.367 20.638 ( 0.000 4.817 10.245) 11.321 22.256 ( 0.000 2.393 4.447) 5.050 ======================= Grid point 170 (65/146) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 3.813 -1.531 0.776) 4.181 1.004 ( 1.217 0.097 1.368) 1.834 1.229 ( -0.658 -2.111 -2.620) 3.428 1.841 ( 16.695 -4.513 -4.333) 17.829 2.197 ( -2.601 -5.109 3.323) 6.626 2.893 ( 6.116 3.073 -10.559) 12.583 3.337 ( -3.356 -3.613 -1.448) 5.140 4.540 ( -0.017 1.065 2.512) 2.728 5.020 ( -0.024 3.484 -1.371) 3.745 8.460 ( -3.401 2.604 2.198) 4.815 8.623 ( 0.344 10.636 5.723) 12.083 10.125 ( -0.717 -5.070 -3.848) 6.405 19.743 ( -0.512 -9.271 5.921) 11.012 20.758 ( -2.088 2.924 7.797) 8.585 22.322 ( 0.481 1.397 3.031) 3.372 ======================= Grid point 171 (66/146) ======================= q-point: (-0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 1.751 -0.495 0.739) 1.964 1.057 ( 3.692 0.540 1.290) 3.948 1.176 ( 0.400 -2.367 -2.541) 3.495 2.033 ( 10.424 -1.106 -3.389) 11.017 2.173 ( 8.580 -5.120 1.608) 10.121 2.943 ( 8.954 3.733 -6.425) 11.636 3.241 ( -2.123 -2.779 -1.719) 3.897 4.564 ( -0.255 0.961 1.126) 1.502 4.983 ( -4.081 1.124 -3.707) 5.627 8.434 ( -5.039 1.628 1.075) 5.403 8.767 ( -1.045 8.213 5.763) 10.088 10.022 ( -1.742 -3.755 -4.439) 6.070 19.741 ( 0.218 -9.271 7.757) 12.090 20.811 ( -2.812 1.040 4.624) 5.511 22.358 ( -0.123 0.367 1.481) 1.531 ======================= Grid point 172 (67/146) ======================= q-point: (-0.36 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -0.309 -0.624 0.484) 0.848 1.102 ( -2.055 -0.141 1.032) 2.304 1.180 ( 6.926 0.336 -1.930) 7.198 2.007 ( -4.022 -2.735 2.104) 5.300 2.403 ( 17.625 -0.780 -0.861) 17.663 3.007 ( 1.667 1.592 -3.824) 4.466 3.229 ( 4.556 2.515 -1.040) 5.307 4.584 ( 1.789 0.969 -0.783) 2.180 4.859 ( -6.591 1.639 -3.742) 7.754 8.373 ( -5.573 0.356 0.639) 5.621 8.853 ( -2.489 2.988 4.961) 6.303 9.911 ( -3.559 -1.401 -3.802) 5.393 19.763 ( 0.139 -9.446 8.504) 12.711 20.791 ( -3.412 -1.297 -0.536) 3.689 22.361 ( -0.817 -0.302 0.396) 0.957 ======================= Grid point 173 (68/146) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -1.757 -0.641 0.211) 1.882 1.063 ( -2.900 -0.927 0.290) 3.058 1.289 ( 6.443 3.913 -0.424) 7.550 1.961 ( -4.950 -2.852 5.288) 7.785 2.555 ( 3.135 -0.863 -2.660) 4.201 2.918 ( -5.269 -0.545 -2.386) 5.809 3.380 ( 9.249 6.534 0.132) 11.325 4.623 ( 4.620 2.597 -2.930) 6.056 4.794 ( -3.403 6.062 1.335) 7.079 8.298 ( -5.301 -0.994 0.964) 5.479 8.846 ( -4.320 -3.621 2.359) 6.111 9.820 ( -4.908 1.903 -0.737) 5.316 19.764 ( -1.630 -10.866 7.597) 13.358 20.668 ( -4.206 -3.972 -7.283) 9.302 22.345 ( -1.397 0.008 0.033) 1.398 ======================= Grid point 174 (69/146) ======================= q-point: (-0.18 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -2.890 0.124 0.539) 2.942 1.013 ( -3.635 -0.521 0.498) 3.706 1.415 ( 4.591 6.108 0.501) 7.657 1.928 ( -5.636 -3.733 6.923) 9.676 2.352 ( -13.511 -5.640 -7.693) 16.540 2.920 ( -0.679 5.184 4.078) 6.630 3.561 ( 6.848 6.132 -0.117) 9.193 4.685 ( 0.914 7.309 -0.739) 7.403 4.902 ( 5.052 8.368 3.298) 10.316 8.226 ( -4.789 -2.355 1.708) 5.604 8.715 ( -7.709 -7.229 -1.450) 10.667 9.801 ( -3.204 3.446 4.341) 6.401 19.691 ( -4.362 -13.957 5.119) 15.493 20.450 ( -3.999 -4.989 -11.844) 13.460 22.327 ( -1.987 1.545 0.199) 2.524 ======================= Grid point 175 (70/146) ======================= q-point: (-0.09 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -3.326 1.266 1.505) 3.865 0.963 ( -4.173 0.245 1.165) 4.340 1.529 ( 1.814 6.893 1.033) 7.202 1.890 ( -5.154 -4.834 6.542) 9.630 2.052 ( -11.358 -4.665 -1.140) 12.332 3.004 ( -3.643 8.822 4.183) 10.421 3.652 ( 1.807 3.106 -2.509) 4.383 4.763 ( -0.820 11.202 0.654) 11.251 5.098 ( 5.448 7.330 2.802) 9.553 8.158 ( -4.261 -3.706 2.423) 6.146 8.493 ( -10.548 -5.012 -2.893) 12.031 9.886 ( 1.572 1.930 8.131) 8.503 19.523 ( -5.445 -16.132 1.739) 17.115 20.240 ( -2.302 -2.968 -8.977) 9.731 22.314 ( -3.147 3.270 0.145) 4.541 ======================= Grid point 181 (71/146) ======================= q-point: ( 0.45 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 0.000 -2.060 0.996) 2.288 1.013 ( 0.000 0.059 1.350) 1.351 1.208 ( 0.000 -1.417 -0.903) 1.681 1.622 ( 0.000 -3.552 -3.190) 4.774 2.216 ( 0.000 -4.305 2.557) 5.007 2.757 ( -0.000 4.503 -8.648) 9.750 3.272 ( 0.000 -5.954 -4.043) 7.197 4.586 ( 0.000 0.988 2.178) 2.392 5.046 ( -0.000 3.739 -1.030) 3.879 8.520 ( -0.000 1.237 1.024) 1.606 8.779 ( -0.000 10.035 5.794) 11.587 10.040 ( -0.000 -3.695 -5.004) 6.220 19.734 ( 0.000 -10.127 6.981) 12.300 20.857 ( 0.000 0.663 4.371) 4.421 22.358 ( 0.000 0.576 1.937) 2.021 ======================= Grid point 182 (72/146) ======================= q-point: (-0.45 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 4.580 -1.214 1.274) 4.906 1.034 ( 0.972 -0.246 1.169) 1.540 1.172 ( -2.165 -0.959 0.039) 2.368 1.729 ( 18.053 0.174 -0.791) 18.071 2.177 ( -3.722 -3.491 2.113) 5.523 2.788 ( 7.548 6.355 -4.522) 10.854 3.195 ( 0.217 -2.878 -1.906) 3.459 4.595 ( -1.120 -0.172 0.277) 1.167 5.024 ( -3.469 2.430 -3.203) 5.310 8.509 ( -2.959 0.466 -0.115) 2.998 8.905 ( -0.919 5.090 5.213) 7.343 9.956 ( -0.238 -0.990 -5.300) 5.397 19.744 ( 0.605 -9.868 8.720) 13.183 20.873 ( -1.669 -1.538 0.864) 2.429 22.372 ( -0.056 -0.506 0.394) 0.644 ======================= Grid point 183 (73/146) ======================= q-point: (-0.36 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 1.750 -0.822 0.509) 2.000 1.075 ( 3.815 -1.049 -0.154) 3.960 1.151 ( -0.767 1.387 1.716) 2.335 2.035 ( 12.659 3.022 1.484) 13.099 2.152 ( 6.358 -3.006 3.134) 7.700 2.929 ( 6.550 6.357 -1.817) 9.307 3.191 ( 1.717 2.027 -0.211) 2.664 4.560 ( -0.807 -1.211 -2.141) 2.589 4.942 ( -4.684 3.390 -2.792) 6.421 8.448 ( -4.466 -0.447 -0.696) 4.542 8.944 ( -2.431 -2.455 3.556) 4.959 9.901 ( -0.816 2.926 -4.166) 5.155 19.777 ( 0.275 -9.808 9.532) 13.680 20.794 ( -3.798 -3.994 -3.954) 6.783 22.361 ( 0.013 -1.205 -0.501) 1.305 ======================= Grid point 184 (74/146) ======================= q-point: (-0.27 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -0.367 -0.802 0.081) 0.886 1.074 ( -0.256 -1.749 -0.738) 1.915 1.250 ( 5.319 5.248 2.234) 7.798 2.069 ( -3.785 -3.178 5.585) 7.458 2.411 ( 14.442 1.507 -1.257) 14.575 2.942 ( -4.600 1.580 -2.714) 5.570 3.319 ( 8.591 7.680 1.382) 11.605 4.552 ( 3.801 2.404 -1.523) 4.748 4.913 ( -2.359 5.941 0.124) 6.394 8.364 ( -4.565 -1.568 -0.514) 4.854 8.876 ( -3.855 -8.789 1.224) 9.675 9.885 ( -1.692 5.563 -1.827) 6.095 19.786 ( -2.091 -11.150 8.614) 14.244 20.599 ( -5.856 -6.292 -9.442) 12.768 22.349 ( 0.292 -0.829 -0.315) 0.934 ======================= Grid point 185 (75/146) ======================= q-point: (-0.18 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -0.930 -0.245 0.128) 0.970 1.044 ( -1.226 -1.073 -0.266) 1.651 1.410 ( 5.559 7.362 1.587) 9.361 2.039 ( -4.442 -6.014 5.941) 9.550 2.380 ( -7.286 -5.210 -7.889) 11.936 2.954 ( 4.231 6.229 1.500) 7.678 3.528 ( 7.011 7.105 1.591) 10.107 4.680 ( 6.828 7.816 0.507) 10.391 4.975 ( 1.272 8.065 1.885) 8.380 8.280 ( -4.013 -2.965 0.152) 4.992 8.726 ( -5.392 -10.409 -0.541) 11.735 9.900 ( -1.416 4.939 0.671) 5.182 19.701 ( -6.156 -14.461 4.960) 16.481 20.338 ( -4.909 -5.785 -10.330) 12.817 22.351 ( 0.260 0.464 0.214) 0.574 ======================= Grid point 186 (76/146) ======================= q-point: (-0.09 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -1.099 0.368 0.476) 1.253 1.016 ( -1.773 -0.326 0.336) 1.834 1.558 ( 3.785 7.726 0.428) 8.614 1.965 ( -4.638 -6.948 2.478) 8.713 2.141 ( -7.566 -6.786 -0.084) 10.164 3.102 ( 3.390 9.424 0.582) 10.032 3.642 ( 1.206 3.134 -0.659) 3.422 4.840 ( 3.323 9.899 0.119) 10.443 5.119 ( 4.730 8.287 1.635) 9.681 8.200 ( -3.410 -4.479 0.911) 5.703 8.550 ( -6.798 -6.880 -0.886) 9.712 9.946 ( 1.202 2.056 2.671) 3.578 19.491 ( -7.179 -15.309 0.369) 16.913 20.169 ( -1.846 -3.345 -3.280) 5.035 22.362 ( -0.529 1.637 0.112) 1.724 ======================= Grid point 193 (77/146) ======================= q-point: (-0.45 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 0.000 -1.585 2.303) 2.795 1.036 ( 0.000 -1.067 1.081) 1.519 1.195 ( 0.000 0.063 0.673) 0.676 1.599 ( 0.000 1.693 2.593) 3.096 2.206 ( 0.000 -3.169 2.154) 3.832 2.767 ( -0.000 9.545 -0.271) 9.549 3.184 ( -0.000 1.929 1.163) 2.252 4.589 ( 0.000 -1.663 -1.635) 2.332 5.016 ( -0.000 1.471 -5.654) 5.842 8.522 ( -0.000 -0.539 -1.405) 1.505 8.981 ( 0.000 -1.839 3.747) 4.174 9.904 ( -0.000 3.416 -5.182) 6.207 19.770 ( 0.000 -9.322 10.542) 14.072 20.855 ( 0.000 -3.779 -2.243) 4.395 22.358 ( 0.000 -1.636 -1.014) 1.925 ======================= Grid point 194 (78/146) ======================= q-point: (-0.36 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 3.269 -1.413 1.177) 3.751 1.039 ( 0.729 -1.860 0.716) 2.122 1.197 ( -1.053 1.894 1.394) 2.577 1.802 ( 17.295 2.897 3.263) 17.837 2.185 ( -2.154 -3.807 3.269) 5.460 2.918 ( 4.750 10.530 3.078) 11.955 3.228 ( -1.263 4.799 1.472) 5.176 4.532 ( -1.026 -2.247 -2.976) 3.867 4.951 ( -0.275 2.410 -5.990) 6.462 8.473 ( -2.298 -1.442 -2.244) 3.520 8.954 ( -1.406 -9.332 1.644) 9.579 9.899 ( 0.223 7.226 -4.154) 8.338 19.821 ( -0.495 -8.974 11.618) 14.688 20.746 ( -3.189 -5.986 -6.013) 9.065 22.328 ( 0.668 -2.381 -1.605) 2.948 ======================= Grid point 195 (79/146) ======================= q-point: (-0.27 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 1.471 -1.498 -0.335) 2.126 1.040 ( 1.110 -2.354 -0.187) 2.609 1.263 ( 3.176 5.187 2.372) 6.528 2.096 ( 9.067 -1.305 1.561) 9.293 2.192 ( 7.751 -3.049 1.984) 8.562 3.034 ( -5.497 4.807 0.235) 7.306 3.298 ( 5.615 7.346 1.925) 9.444 4.511 ( 3.267 1.841 -0.682) 3.812 4.939 ( 1.970 5.163 -3.669) 6.634 8.388 ( -3.141 -2.432 -2.345) 4.613 8.835 ( -2.382 -13.520 0.233) 13.731 9.924 ( -0.044 7.822 -3.346) 8.508 19.849 ( -3.518 -10.200 10.889) 15.329 20.520 ( -6.539 -7.668 -9.837) 14.083 22.313 ( 1.999 -2.008 -0.942) 2.986 ======================= Grid point 196 (80/146) ======================= q-point: (-0.18 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 0.807 -1.226 -0.637) 1.600 1.028 ( 0.695 -2.137 -0.543) 2.312 1.410 ( 5.543 7.246 1.545) 9.253 2.085 ( -2.769 -7.916 2.831) 8.852 2.270 ( 3.630 -5.453 -7.039) 9.616 2.984 ( -0.278 4.655 0.220) 4.669 3.507 ( 7.293 6.784 2.952) 10.389 4.646 ( 8.173 6.662 1.531) 10.654 5.005 ( 3.615 7.726 -1.824) 8.722 8.292 ( -2.888 -3.776 -1.855) 5.103 8.681 ( -2.630 -13.482 0.125) 13.737 9.943 ( -0.240 5.671 -3.080) 6.458 19.753 ( -9.534 -14.114 5.015) 17.755 20.264 ( -4.723 -5.601 -6.325) 9.679 22.331 ( 2.583 -0.752 -0.073) 2.691 ======================= Grid point 205 (81/146) ======================= q-point: (-0.36 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 0.000 -2.116 1.334) 2.501 1.022 ( 0.000 -2.797 0.439) 2.831 1.239 ( -0.000 3.062 0.983) 3.216 1.738 ( 0.000 2.532 4.412) 5.087 2.191 ( 0.000 -5.791 2.518) 6.314 3.043 ( -0.000 12.014 6.918) 13.863 3.292 ( -0.000 3.300 -0.922) 3.427 4.475 ( 0.000 -3.226 -3.565) 4.808 4.895 ( -0.000 4.498 -6.556) 7.950 8.440 ( -0.000 -2.383 -3.431) 4.177 8.871 ( 0.000 -14.442 0.131) 14.442 9.919 ( -0.000 9.124 -4.355) 10.111 19.900 ( 0.000 -8.227 13.252) 15.598 20.635 ( 0.000 -7.637 -8.147) 11.167 22.273 ( 0.000 -3.483 -2.132) 4.083 ======================= Grid point 206 (82/146) ======================= q-point: (-0.27 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 1.828 -2.621 -0.239) 3.204 1.001 ( 0.642 -3.388 -0.245) 3.457 1.294 ( 1.587 4.907 1.602) 5.400 1.898 ( 12.479 0.657 1.076) 12.542 2.155 ( -0.609 -8.100 2.281) 8.437 3.159 ( -6.998 1.489 -2.423) 7.554 3.305 ( 5.151 6.559 3.157) 8.917 4.447 ( 4.442 -0.910 -1.508) 4.778 4.906 ( 2.297 8.269 -3.895) 9.425 8.361 ( -1.453 -3.275 -3.884) 5.284 8.729 ( -0.781 -16.608 -0.142) 16.627 9.941 ( 0.209 8.412 -5.376) 9.985 19.963 ( -3.790 -9.082 13.114) 16.396 20.421 ( -4.411 -8.689 -10.159) 14.077 22.238 ( 2.651 -3.647 -1.471) 4.742 ======================= Grid point 207 (83/146) ======================= q-point: (-0.18 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 2.078 -2.646 -1.405) 3.646 0.979 ( 1.420 -3.595 -0.978) 3.988 1.406 ( 4.594 5.913 1.114) 7.571 2.020 ( 5.082 -4.669 -5.369) 8.744 2.097 ( 2.031 -9.773 1.216) 10.055 2.992 ( -1.553 -2.231 -5.702) 6.316 3.512 ( 5.409 6.518 5.016) 9.844 4.565 ( 10.274 2.808 0.756) 10.678 4.994 ( 3.463 9.821 -2.383) 10.683 8.259 ( -1.807 -4.453 -3.612) 6.012 8.584 ( -0.332 -15.740 0.990) 15.774 9.934 ( 0.084 6.021 -6.985) 9.222 19.847 ( -12.973 -13.898 2.216) 19.140 20.231 ( -1.663 -5.191 0.139) 5.452 22.259 ( 4.922 -2.547 -0.365) 5.553 ======================= Grid point 217 (84/146) ======================= q-point: (-0.27 -0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 0.000 -4.355 -0.838) 4.435 0.956 ( 0.000 -4.296 -1.153) 4.448 1.340 ( -0.000 4.776 1.417) 4.982 1.815 ( 0.000 -1.357 0.396) 1.413 2.103 ( 0.000 -10.414 1.454) 10.515 3.076 ( -0.000 -8.599 -13.298) 15.836 3.412 ( -0.000 8.936 8.160) 12.102 4.376 ( 0.000 -1.041 -0.624) 1.214 4.940 ( -0.000 10.470 -1.780) 10.620 8.290 ( 0.000 -3.918 -4.632) 6.067 8.587 ( 0.000 -17.787 0.521) 17.794 9.932 ( -0.000 7.921 -8.074) 11.311 20.091 ( 0.000 -8.416 15.232) 17.402 20.244 ( 0.000 -10.118 -11.965) 15.670 22.160 ( 0.000 -5.101 -1.170) 5.234 ======================= Grid point 218 (85/146) ======================= q-point: (-0.18 -0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 2.258 -5.299 -2.139) 6.144 0.905 ( 1.245 -5.100 -2.130) 5.666 1.406 ( 2.247 3.481 0.791) 4.218 1.831 ( 5.474 -4.366 -4.186) 8.158 2.015 ( -0.185 -12.718 0.969) 12.756 2.829 ( 1.672 -9.044 -13.149) 16.046 3.581 ( 1.923 6.139 6.434) 9.098 4.447 ( 8.273 1.481 1.636) 8.563 5.019 ( 1.480 8.985 -1.350) 9.206 8.193 ( -0.984 -4.676 -4.516) 6.575 8.460 ( 0.816 -16.733 2.545) 16.945 9.882 ( -0.142 6.532 -11.323) 13.073 19.905 ( -12.046 -12.523 -7.332) 18.860 20.234 ( 2.532 -6.857 11.378) 13.523 22.146 ( 5.087 -5.015 0.090) 7.144 ======================= Grid point 229 (86/146) ======================= q-point: (-0.18 -0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 -8.314 -2.776) 8.765 0.809 ( 0.000 -7.147 -3.560) 7.984 1.403 ( 0.000 -1.590 -1.177) 1.978 1.706 ( 0.000 -5.752 -3.638) 6.806 1.898 ( 0.000 -14.580 -0.993) 14.614 2.566 ( -0.000 -8.874 -12.289) 15.158 3.687 ( -0.000 4.528 5.618) 7.215 4.428 ( 0.000 1.603 3.889) 4.206 5.057 ( -0.000 5.376 -1.015) 5.471 8.108 ( 0.000 -4.514 -4.497) 6.372 8.355 ( 0.000 -16.214 5.441) 17.102 9.783 ( -0.000 7.054 -16.359) 17.815 19.779 ( 0.000 -10.263 -12.237) 15.971 20.319 ( 0.000 -9.388 17.591) 19.940 22.062 ( 0.000 -6.927 2.166) 7.258 ======================= Grid point 266 (87/146) ======================= q-point: ( 0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 0.000 -0.000 6.444) 6.444 0.824 ( 0.000 -0.000 6.444) 6.444 1.369 ( 0.000 -0.000 1.450) 1.450 1.876 ( 0.000 -0.000 10.943) 10.943 1.876 ( 0.000 -0.000 10.943) 10.943 2.748 ( 0.000 -0.000 19.393) 19.393 3.373 ( -0.000 0.000 -13.911) 13.911 4.564 ( 0.000 0.000 -1.338) 1.338 4.564 ( -0.000 0.000 -1.338) 1.338 8.128 ( 0.000 -0.000 5.523) 5.523 8.128 ( 0.000 -0.000 5.523) 5.523 10.606 ( -0.000 0.000 -3.782) 3.782 19.804 ( 0.000 -0.000 14.084) 14.084 19.804 ( 0.000 -0.000 14.084) 14.084 21.900 ( 0.000 -0.000 7.643) 7.643 ======================= Grid point 267 (88/146) ======================= q-point: ( 0.27 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 0.426 0.246 4.244) 4.272 0.897 ( 1.026 0.592 5.225) 5.358 1.382 ( 1.837 1.060 -2.431) 3.226 2.000 ( 3.054 1.763 8.320) 9.037 2.036 ( 1.713 0.989 10.794) 10.974 2.973 ( -1.254 -0.724 18.269) 18.326 3.221 ( 2.099 1.212 -15.400) 15.589 4.587 ( 7.762 4.481 -0.892) 9.007 4.637 ( 5.078 2.932 -2.816) 6.505 8.162 ( -1.154 -0.666 5.036) 5.210 8.224 ( 1.539 0.889 5.514) 5.793 10.503 ( -4.779 -2.759 -3.498) 6.534 19.816 ( -8.129 -4.693 13.450) 16.401 20.114 ( 6.419 3.706 13.028) 14.989 22.028 ( 3.962 2.287 6.716) 8.126 ======================= Grid point 268 (89/146) ======================= q-point: ( 0.36 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 0.469 0.271 2.746) 2.799 0.972 ( 1.140 0.658 3.680) 3.908 1.387 ( 3.125 1.804 -4.966) 6.139 2.173 ( 0.301 0.174 8.591) 8.598 2.186 ( 7.027 4.057 6.189) 10.205 3.086 ( -4.654 -2.687 11.426) 12.627 3.112 ( 5.081 2.933 -14.961) 16.070 4.691 ( 4.901 2.830 -4.962) 7.526 4.789 ( 11.893 6.866 -0.613) 13.746 8.196 ( -0.962 -0.556 4.345) 4.484 8.316 ( 1.479 0.854 5.363) 5.629 10.368 ( -4.987 -2.879 -2.906) 6.450 19.801 ( -8.874 -5.124 13.129) 16.655 20.332 ( 1.574 0.909 11.808) 11.947 22.181 ( 4.520 2.610 4.284) 6.752 ======================= Grid point 269 (90/146) ======================= q-point: ( 0.45 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 0.548 0.316 1.758) 1.868 1.024 ( 0.627 0.362 2.422) 2.528 1.385 ( 3.382 1.953 -6.581) 7.652 2.231 ( -2.395 -1.383 4.639) 5.401 2.396 ( 6.309 3.643 6.403) 9.699 3.078 ( -4.611 -2.662 4.043) 6.685 3.087 ( 8.598 4.964 -11.931) 15.522 4.710 ( 4.071 2.350 -7.052) 8.475 4.969 ( 7.522 4.343 -2.967) 9.178 8.222 ( -1.241 -0.716 3.639) 3.911 8.410 ( 1.871 1.080 5.352) 5.772 10.240 ( -4.840 -2.794 -3.094) 6.388 19.784 ( -8.514 -4.915 13.649) 16.820 20.472 ( -0.560 -0.323 11.688) 11.706 22.288 ( 2.587 1.494 2.038) 3.616 ======================= Grid point 270 (91/146) ======================= q-point: (-0.45 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -0.089 -0.052 1.017) 1.022 1.050 ( -0.378 -0.218 1.503) 1.565 1.368 ( 3.136 1.810 -7.058) 7.932 2.189 ( -4.896 -2.827 0.942) 5.731 2.551 ( -0.562 -0.324 9.759) 9.780 3.022 ( -1.439 -0.831 -2.926) 3.365 3.169 ( 11.173 6.451 -8.037) 15.200 4.687 ( 2.736 1.580 -8.362) 8.939 4.996 ( 1.364 0.787 -7.062) 7.235 8.230 ( -1.987 -1.147 3.092) 3.850 8.516 ( 2.261 1.305 5.979) 6.524 10.096 ( -6.101 -3.523 -3.770) 7.990 19.790 ( -7.563 -4.367 14.421) 16.859 20.589 ( -0.681 -0.393 10.388) 10.418 22.334 ( 0.620 0.358 0.763) 1.046 ======================= Grid point 271 (92/146) ======================= q-point: (-0.36 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -1.633 -0.943 0.405) 1.928 1.041 ( -2.096 -1.210 0.942) 2.597 1.353 ( 3.349 1.933 -6.090) 7.214 2.077 ( -6.487 -3.745 -0.589) 7.514 2.592 ( -9.229 -5.328 14.355) 17.879 2.936 ( -1.243 -0.717 -9.335) 9.445 3.319 ( 11.815 6.821 -5.499) 14.709 4.627 ( 1.315 0.760 -8.496) 8.630 4.898 ( -0.196 -0.113 -9.208) 9.211 8.215 ( -2.980 -1.720 2.860) 4.474 8.633 ( 1.778 1.027 7.014) 7.308 9.908 ( -8.399 -4.849 -4.107) 10.533 19.815 ( -7.220 -4.168 14.425) 16.660 20.675 ( -0.700 -0.404 6.261) 6.313 22.333 ( -0.963 -0.556 -0.244) 1.138 ======================= Grid point 272 (93/146) ======================= q-point: (-0.27 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -3.840 -2.217 0.038) 4.434 0.991 ( -4.034 -2.329 0.801) 4.727 1.362 ( 3.533 2.040 -4.017) 5.725 1.933 ( -7.305 -4.218 -0.414) 8.446 2.526 ( -16.253 -9.383 14.891) 23.957 2.735 ( -5.511 -3.182 -11.278) 12.949 3.487 ( 10.703 6.179 -4.198) 13.052 4.548 ( 0.278 0.161 -7.598) 7.605 4.837 ( 4.284 2.474 -6.387) 8.079 8.182 ( -3.827 -2.210 3.049) 5.369 8.723 ( -1.236 -0.713 5.752) 5.927 9.694 ( -9.110 -5.260 -1.357) 10.607 19.830 ( -7.932 -4.579 13.436) 16.261 20.690 ( -1.426 -0.823 -0.731) 1.801 22.288 ( -2.573 -1.486 -1.695) 3.421 ======================= Grid point 273 (94/146) ======================= q-point: (-0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -6.316 -3.647 0.395) 7.304 0.905 ( -5.827 -3.364 1.289) 6.851 1.391 ( 2.413 1.393 -1.573) 3.200 1.796 ( -6.802 -3.927 1.121) 7.934 2.228 ( -18.978 -10.957 -1.417) 21.959 2.594 ( -7.447 -4.300 7.541) 11.437 3.625 ( 7.913 4.568 -4.087) 10.009 4.471 ( 0.192 0.111 -6.007) 6.011 4.919 ( 7.795 4.501 -1.309) 9.096 8.141 ( -4.172 -2.409 3.655) 6.047 8.653 ( -9.353 -5.400 -1.989) 10.982 9.599 ( -3.127 -1.806 8.814) 9.525 19.814 ( -8.869 -5.121 12.354) 16.047 20.587 ( -3.360 -1.940 -9.711) 10.457 22.194 ( -4.201 -2.425 -2.971) 5.688 ======================= Grid point 278 (95/146) ======================= q-point: ( 0.27 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 0.000 -0.971 4.303) 4.412 0.947 ( 0.000 0.064 3.677) 3.677 1.342 ( -0.000 0.439 -3.175) 3.205 2.019 ( 0.000 -5.340 4.833) 7.202 2.168 ( 0.000 2.804 9.213) 9.631 3.030 ( -0.000 2.880 -17.122) 17.362 3.214 ( 0.000 -0.013 17.999) 17.999 4.477 ( 0.000 -2.377 0.397) 2.410 4.684 ( -0.000 12.995 -3.353) 13.421 8.225 ( 0.000 -0.311 5.027) 5.037 8.291 ( 0.000 2.716 4.795) 5.511 10.449 ( 0.000 -4.187 -5.326) 6.774 19.977 ( 0.000 -9.303 12.333) 15.448 20.279 ( 0.000 7.811 14.156) 16.168 22.099 ( 0.000 2.460 6.763) 7.197 ======================= Grid point 279 (96/146) ======================= q-point: ( 0.36 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 0.144 -1.082 2.781) 2.987 0.994 ( 1.327 -0.555 3.089) 3.408 1.311 ( 0.886 -0.094 -3.733) 3.838 2.069 ( 9.826 -5.547 0.178) 11.285 2.272 ( -0.559 0.239 6.457) 6.486 2.893 ( 4.069 4.905 -16.390) 17.585 3.327 ( -7.724 -1.742 12.541) 14.832 4.530 ( 6.184 -1.651 -0.286) 6.407 4.779 ( 3.548 12.469 -2.596) 13.222 8.275 ( -1.770 2.063 4.570) 5.317 8.373 ( 0.898 2.428 4.552) 5.237 10.336 ( -1.711 -3.813 -5.481) 6.892 19.993 ( -4.463 -10.091 12.153) 16.415 20.492 ( -0.536 5.155 12.351) 13.395 22.208 ( 2.039 2.267 5.195) 6.023 ======================= Grid point 280 (97/146) ======================= q-point: ( 0.45 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 0.447 -0.684 1.806) 1.983 1.041 ( 1.271 -0.418 2.246) 2.614 1.281 ( 1.955 -0.575 -4.518) 4.956 2.196 ( 12.092 -3.960 -3.427) 13.177 2.309 ( 2.870 -1.428 1.538) 3.556 2.870 ( 8.532 6.450 -12.014) 16.085 3.283 ( -11.116 -2.474 8.611) 14.278 4.571 ( 4.060 -0.666 -3.752) 5.568 4.905 ( 4.186 7.047 -2.655) 8.616 8.307 ( -3.260 2.838 3.554) 5.596 8.469 ( 1.334 3.175 5.353) 6.365 10.215 ( -2.228 -3.296 -5.502) 6.790 19.981 ( -4.820 -10.118 12.932) 17.112 20.636 ( -2.263 3.010 10.475) 11.131 22.300 ( 1.474 1.343 3.215) 3.783 ======================= Grid point 281 (98/146) ======================= q-point: (-0.45 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 0.228 -0.590 1.079) 1.250 1.074 ( 0.094 0.056 1.747) 1.750 1.255 ( 2.859 -0.579 -4.964) 5.757 2.178 ( -0.485 -5.228 -2.981) 6.037 2.457 ( 15.330 1.209 -3.835) 15.849 2.953 ( 10.123 5.359 -7.263) 13.562 3.189 ( -10.855 -1.507 6.871) 12.935 4.564 ( 2.438 0.510 -4.964) 5.554 4.917 ( -0.421 1.258 -6.291) 6.430 8.310 ( -3.783 1.607 2.778) 4.961 8.590 ( 1.153 4.413 6.744) 8.142 10.082 ( -3.433 -3.439 -5.696) 7.487 19.987 ( -4.122 -9.706 13.834) 17.394 20.724 ( -2.655 1.692 7.462) 8.099 22.347 ( 0.053 0.340 1.817) 1.849 ======================= Grid point 282 (99/146) ======================= q-point: (-0.36 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( -0.838 -1.004 0.480) 1.393 1.078 ( -1.954 -0.486 1.461) 2.488 1.249 ( 3.913 0.855 -4.519) 6.038 2.079 ( -2.565 -5.098 -2.201) 6.117 2.618 ( 10.701 1.541 -4.843) 11.847 3.000 ( -6.228 -5.057 4.283) 9.094 3.169 ( 5.238 7.639 -2.918) 9.711 4.542 ( 0.555 2.477 -4.735) 5.373 4.800 ( -1.979 -1.268 -8.261) 8.589 8.291 ( -3.843 -0.102 2.627) 4.656 8.725 ( 0.420 3.858 7.903) 8.805 9.920 ( -5.525 -3.784 -5.385) 8.593 20.010 ( -3.980 -9.524 13.879) 17.297 20.750 ( -2.899 0.229 2.182) 3.635 22.350 ( -1.488 -0.425 0.606) 1.661 ======================= Grid point 283 (100/146) ======================= q-point: (-0.27 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( -2.613 -1.679 0.100) 3.108 1.042 ( -3.622 -1.516 1.074) 4.071 1.282 ( 4.372 2.821 -3.160) 6.088 1.973 ( -4.647 -3.339 -0.492) 5.744 2.629 ( -1.574 -2.969 -8.949) 9.559 2.861 ( -12.433 -6.225 10.770) 17.587 3.330 ( 11.118 8.449 -4.787) 14.762 4.509 ( -2.117 4.247 -4.260) 6.377 4.724 ( 3.772 1.688 -4.798) 6.333 8.260 ( -3.911 -1.495 2.994) 5.148 8.820 ( -2.628 0.075 6.303) 6.829 9.754 ( -6.004 -2.544 -2.029) 6.829 20.019 ( -4.820 -10.174 12.875) 17.103 20.682 ( -3.615 -1.785 -5.034) 6.449 22.310 ( -3.280 -0.625 -0.681) 3.408 ======================= Grid point 284 (101/146) ======================= q-point: (-0.18 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -4.630 -1.953 0.424) 5.043 0.977 ( -4.864 -1.899 1.102) 5.336 1.344 ( 3.873 3.808 -1.811) 5.725 1.883 ( -6.299 -0.319 1.720) 6.537 2.327 ( -14.053 -8.308 -7.829) 18.105 2.827 ( -8.014 -3.553 12.769) 15.489 3.494 ( 9.015 7.250 -4.861) 12.549 4.464 ( -3.182 5.389 -3.056) 6.965 4.830 ( 8.698 6.031 -0.165) 10.585 8.224 ( -3.896 -2.438 3.700) 5.900 8.740 ( -10.392 -5.983 -0.167) 11.992 9.715 ( -0.824 1.139 6.457) 6.608 19.989 ( -5.639 -12.071 11.402) 17.535 20.496 ( -4.907 -3.520 -12.042) 13.471 22.234 ( -5.153 0.302 -1.164) 5.291 ======================= Grid point 290 (102/146) ======================= q-point: ( 0.36 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 0.000 -3.071 2.078) 3.708 1.008 ( 0.000 -0.910 2.488) 2.649 1.271 ( -0.000 -0.747 -2.269) 2.389 1.895 ( 0.000 -8.871 -3.912) 9.695 2.336 ( 0.000 -2.195 4.357) 4.879 2.713 ( -0.000 6.610 -16.702) 17.963 3.472 ( 0.000 -5.318 6.790) 8.624 4.511 ( 0.000 0.848 3.000) 3.118 4.821 ( -0.000 11.232 -2.494) 11.505 8.385 ( -0.000 5.714 5.545) 7.962 8.428 ( -0.000 2.537 3.002) 3.930 10.244 ( -0.000 -3.673 -6.545) 7.505 20.052 ( 0.000 -13.374 11.174) 17.428 20.680 ( 0.000 4.811 10.515) 11.563 22.272 ( 0.000 1.984 4.705) 5.106 ======================= Grid point 291 (103/146) ======================= q-point: ( 0.45 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 1.820 -2.528 1.398) 3.415 1.033 ( 1.113 -1.128 1.911) 2.483 1.232 ( -1.016 -1.368 -1.580) 2.324 1.873 ( 13.437 -6.132 -5.846) 15.885 2.311 ( -3.057 -3.182 -0.340) 4.426 2.660 ( 8.177 7.345 -12.568) 16.696 3.430 ( -4.095 -7.914 3.171) 9.458 4.546 ( -1.013 1.385 1.713) 2.425 4.896 ( 1.390 7.740 -2.383) 8.217 8.433 ( -4.134 3.768 2.681) 6.203 8.544 ( 2.272 6.685 5.685) 9.064 10.132 ( -0.512 -3.326 -6.994) 7.761 20.057 ( -0.945 -14.088 11.736) 18.360 20.803 ( -1.927 2.690 7.782) 8.457 22.337 ( 0.390 1.185 3.226) 3.458 ======================= Grid point 292 (104/146) ======================= q-point: (-0.45 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 1.037 -1.093 1.113) 1.873 1.070 ( 2.529 -0.397 1.179) 2.818 1.188 ( -0.758 -1.813 -1.322) 2.368 2.005 ( 14.437 -1.335 -5.504) 15.509 2.248 ( 3.220 -1.848 -2.879) 4.698 2.752 ( 11.445 7.347 -8.658) 16.122 3.331 ( -4.412 -8.408 3.303) 10.053 4.551 ( -1.741 2.029 0.716) 2.768 4.890 ( -2.808 3.028 -5.288) 6.709 8.417 ( -4.565 2.078 1.555) 5.251 8.707 ( 1.010 7.760 7.219) 10.647 10.011 ( -1.114 -3.099 -7.208) 7.925 20.069 ( -0.549 -13.754 12.642) 18.689 20.849 ( -3.256 0.710 4.092) 5.277 22.373 ( -0.190 0.151 1.777) 1.793 ======================= Grid point 293 (105/146) ======================= q-point: (-0.36 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -0.376 -0.896 0.652) 1.170 1.118 ( -0.215 0.601 1.747) 1.860 1.156 ( 2.506 -1.084 -2.244) 3.534 2.051 ( -0.015 -0.280 -1.182) 1.215 2.374 ( 15.737 2.256 -4.244) 16.455 2.895 ( 10.576 6.047 -5.701) 13.451 3.240 ( -4.155 -6.061 2.590) 7.791 4.548 ( -1.292 2.169 -0.880) 2.673 4.771 ( -5.511 1.787 -5.368) 7.898 8.378 ( -4.303 0.343 1.436) 4.549 8.859 ( -0.458 5.258 7.907) 9.507 9.881 ( -2.277 -2.231 -6.628) 7.355 20.094 ( -0.684 -13.463 12.686) 18.511 20.807 ( -4.571 -1.571 -1.286) 5.001 22.375 ( -1.162 -0.589 0.568) 1.421 ======================= Grid point 294 (106/146) ======================= q-point: (-0.27 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -1.702 -1.133 0.175) 2.053 1.089 ( -2.862 -1.515 0.488) 3.275 1.215 ( 4.684 3.342 -1.055) 5.850 2.033 ( -3.597 1.636 2.327) 4.586 2.515 ( 5.149 1.149 -5.617) 7.706 2.958 ( 0.303 -5.149 0.620) 5.195 3.234 ( 5.590 6.780 -2.260) 9.074 4.530 ( 0.295 3.102 -3.726) 4.857 4.707 ( -2.595 5.109 0.770) 5.782 8.334 ( -3.738 -1.253 1.980) 4.411 8.935 ( -3.634 -1.158 5.766) 6.913 9.777 ( -2.208 0.738 -3.061) 3.846 20.101 ( -1.997 -14.108 11.499) 18.310 20.653 ( -5.973 -4.258 -7.692) 10.629 22.345 ( -2.386 -0.341 -0.217) 2.420 ======================= Grid point 295 (107/146) ======================= q-point: (-0.18 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -2.846 -0.772 0.397) 2.975 1.035 ( -3.507 -1.309 0.389) 3.763 1.309 ( 4.227 5.618 -0.813) 7.078 2.026 ( -6.033 3.393 4.757) 8.399 2.357 ( -10.285 -5.369 -7.412) 13.768 2.954 ( 0.941 -4.087 4.996) 6.523 3.395 ( 7.830 10.471 -3.296) 13.484 4.537 ( -0.900 6.884 -2.105) 7.255 4.799 ( 4.255 7.665 3.176) 9.324 8.294 ( -3.290 -2.563 2.810) 5.029 8.837 ( -9.661 -7.464 0.628) 12.224 9.790 ( 1.222 3.594 3.630) 5.252 20.045 ( -4.207 -16.690 7.770) 18.885 20.407 ( -5.940 -5.148 -10.290) 12.949 22.301 ( -3.591 1.182 -0.219) 3.787 ======================= Grid point 302 (108/146) ======================= q-point: ( 0.45 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 0.000 -3.321 1.826) 3.790 1.042 ( 0.000 -0.971 2.024) 2.245 1.225 ( 0.000 -1.391 -0.068) 1.393 1.653 ( 0.000 -5.146 -4.033) 6.538 2.312 ( 0.000 -3.637 -0.995) 3.770 2.508 ( -0.000 10.064 -12.311) 15.901 3.383 ( 0.000 -11.290 0.586) 11.305 4.595 ( 0.000 0.925 1.885) 2.100 4.931 ( -0.000 7.143 -2.445) 7.550 8.507 ( -0.000 1.483 0.771) 1.672 8.677 ( -0.000 10.839 6.938) 12.869 10.021 ( -0.000 -3.143 -7.801) 8.410 20.072 ( 0.000 -15.138 12.062) 19.356 20.903 ( 0.000 0.431 4.624) 4.644 22.373 ( 0.000 0.448 2.074) 2.122 ======================= Grid point 303 (109/146) ======================= q-point: (-0.45 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 2.642 -2.016 1.897) 3.827 1.059 ( 0.405 -0.733 1.678) 1.876 1.197 ( -2.088 -1.543 0.524) 2.648 1.718 ( 15.038 -0.299 -1.144) 15.084 2.226 ( -3.877 -0.037 -2.588) 4.662 2.569 ( 9.698 10.422 -7.487) 16.085 3.299 ( -0.436 -10.841 2.272) 11.085 4.600 ( -1.453 0.129 0.201) 1.472 4.918 ( -3.167 4.371 -4.627) 7.109 8.496 ( -2.925 0.899 -0.093) 3.062 8.855 ( 0.471 9.516 7.233) 11.962 9.905 ( 0.056 -2.425 -8.011) 8.370 20.092 ( 0.310 -14.717 12.911) 19.580 20.915 ( -2.197 -1.848 0.983) 3.035 22.389 ( -0.053 -0.643 0.764) 1.000 ======================= Grid point 304 (110/146) ======================= q-point: (-0.36 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 1.059 -1.195 0.848) 1.808 1.087 ( 2.428 -0.225 0.500) 2.489 1.163 ( -1.958 -0.905 1.133) 2.436 1.989 ( 15.528 4.478 1.183) 16.204 2.193 ( 2.262 2.186 -0.454) 3.178 2.750 ( 10.561 11.097 -3.874) 15.801 3.232 ( -1.761 -8.265 2.076) 8.702 4.553 ( -2.161 -1.298 -2.900) 3.843 4.839 ( -4.283 4.126 -3.258) 6.781 8.446 ( -3.680 -0.137 -0.302) 3.694 8.996 ( -0.881 3.947 6.654) 7.787 9.806 ( 0.140 0.105 -6.991) 6.993 20.124 ( -0.036 -14.134 12.916) 19.147 20.823 ( -4.914 -4.372 -3.782) 7.587 22.381 ( -0.283 -1.380 -0.079) 1.411 ======================= Grid point 305 (111/146) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -0.796 -1.144 0.235) 1.413 1.098 ( -0.361 -1.733 -0.562) 1.857 1.191 ( 2.674 3.542 1.207) 4.600 2.148 ( -1.327 3.983 4.954) 6.493 2.351 ( 12.346 3.323 -2.846) 13.099 2.908 ( 2.188 2.045 -0.573) 3.049 3.186 ( 3.154 3.282 -1.549) 4.808 4.491 ( 0.672 1.199 -2.979) 3.281 4.818 ( -2.050 5.244 0.467) 5.650 8.387 ( -3.158 -1.475 0.208) 3.491 9.024 ( -3.717 -4.623 3.703) 6.993 9.768 ( 0.860 4.309 -3.282) 5.485 20.134 ( -1.959 -14.442 11.273) 18.425 20.609 ( -7.402 -7.023 -8.514) 13.289 22.361 ( -0.656 -0.979 -0.236) 1.202 ======================= Grid point 306 (112/146) ======================= q-point: (-0.18 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -1.394 -0.666 0.265) 1.568 1.063 ( -1.700 -1.343 -0.099) 2.169 1.295 ( 4.157 6.653 -0.071) 7.846 2.191 ( -4.218 0.063 5.487) 6.921 2.361 ( -4.632 -1.561 -5.846) 7.620 2.908 ( 3.535 -1.293 0.688) 3.827 3.355 ( 7.654 12.460 -1.218) 14.674 4.542 ( 3.799 6.746 -1.143) 7.826 4.874 ( 1.079 6.292 2.269) 6.775 8.336 ( -2.343 -2.892 1.060) 3.870 8.899 ( -7.538 -9.558 0.356) 12.178 9.826 ( 2.675 5.100 1.137) 5.870 20.038 ( -6.731 -16.526 2.659) 18.041 20.354 ( -5.419 -7.218 -3.999) 9.872 22.343 ( -1.218 0.464 -0.020) 1.303 ======================= Grid point 314 (113/146) ======================= q-point: (-0.45 -0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 0.000 -2.288 2.537) 3.416 1.070 ( 0.000 -1.000 1.649) 1.929 1.212 ( 0.000 -1.268 0.536) 1.377 1.610 ( 0.000 1.032 3.371) 3.525 2.249 ( -0.000 1.251 -0.936) 1.563 2.532 ( -0.000 15.225 -3.278) 15.574 3.258 ( 0.000 -8.626 4.764) 9.854 4.596 ( 0.000 -1.358 -1.653) 2.139 4.907 ( -0.000 2.521 -6.905) 7.351 8.511 ( -0.000 -0.163 -1.397) 1.407 9.004 ( -0.000 6.770 6.139) 9.139 9.797 ( -0.000 -0.517 -7.675) 7.692 20.122 ( 0.000 -13.972 13.829) 19.658 20.901 ( 0.000 -4.173 -2.064) 4.655 22.381 ( 0.000 -1.787 -0.241) 1.803 ======================= Grid point 315 (114/146) ======================= q-point: (-0.36 -0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 1.703 -1.889 1.329) 2.870 1.078 ( 0.170 -1.197 1.264) 1.750 1.193 ( -1.426 -0.339 0.351) 1.508 1.796 ( 14.541 2.835 4.071) 15.364 2.253 ( -1.763 2.721 2.608) 4.161 2.714 ( 6.459 15.929 1.003) 17.218 3.242 ( -2.529 -5.319 4.095) 7.173 4.534 ( -2.185 -2.219 -3.369) 4.588 4.836 ( 0.462 1.950 -6.739) 7.031 8.470 ( -1.914 -1.067 -1.995) 2.963 9.084 ( -0.779 -1.044 3.501) 3.736 9.737 ( 0.885 3.767 -5.521) 6.742 20.169 ( -0.533 -12.907 13.973) 19.030 20.786 ( -3.698 -6.458 -5.738) 9.397 22.358 ( 0.360 -2.578 -0.603) 2.672 ======================= Grid point 316 (115/146) ======================= q-point: (-0.27 -0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 0.665 -1.822 0.061) 1.940 1.081 ( 0.185 -2.007 0.497) 2.076 1.205 ( 1.306 3.373 0.672) 3.679 2.086 ( 15.366 2.500 0.021) 15.568 2.304 ( -0.124 -0.035 5.684) 5.686 2.936 ( 1.224 9.287 1.846) 9.547 3.189 ( -1.170 2.483 0.072) 2.746 4.471 ( 0.242 1.087 -1.317) 1.725 4.822 ( 3.141 2.789 -4.072) 5.850 8.402 ( -2.121 -2.141 -1.790) 3.505 9.039 ( -2.518 -8.678 0.561) 9.053 9.759 ( 1.934 6.632 -2.617) 7.388 20.191 ( -3.361 -12.635 11.808) 17.617 20.553 ( -7.144 -8.687 -8.291) 13.973 22.342 ( 0.961 -2.197 -0.279) 2.414 ======================= Grid point 326 (116/146) ======================= q-point: (-0.36 -0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 0.000 -2.231 1.379) 2.623 1.077 ( 0.000 -2.348 1.108) 2.596 1.204 ( -0.000 1.208 -0.509) 1.311 1.766 ( 0.000 1.501 6.115) 6.297 2.313 ( 0.000 -0.627 4.305) 4.350 2.858 ( -0.000 17.802 5.605) 18.664 3.274 ( 0.000 -3.207 2.019) 3.790 4.491 ( 0.000 -3.059 -3.308) 4.506 4.747 ( -0.000 2.254 -7.842) 8.160 8.440 ( -0.000 -2.043 -3.079) 3.695 9.071 ( 0.000 -7.387 -0.316) 7.394 9.726 ( -0.000 6.736 -3.130) 7.428 20.239 ( 0.000 -11.219 14.519) 18.348 20.676 ( 0.000 -8.015 -8.064) 11.370 22.320 ( 0.000 -3.699 -0.624) 3.751 ======================= Grid point 327 (117/146) ======================= q-point: (-0.27 -0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 0.613 -2.628 0.410) 2.730 1.061 ( 0.165 -3.457 0.283) 3.473 1.226 ( 0.799 4.167 0.469) 4.269 1.916 ( 9.789 0.079 2.751) 10.169 2.349 ( 0.090 -5.822 6.328) 8.599 3.069 ( -2.651 10.798 3.359) 11.615 3.217 ( 0.071 1.102 -1.723) 2.046 4.450 ( 2.214 -0.864 -0.724) 2.484 4.731 ( 3.389 4.956 -4.916) 7.760 8.372 ( -0.904 -3.000 -3.313) 4.560 8.970 ( -0.867 -11.142 -1.652) 11.298 9.761 ( 1.231 6.020 -2.657) 6.695 20.287 ( -4.333 -10.299 11.255) 15.859 20.466 ( -3.516 -9.352 -7.762) 12.652 22.293 ( 1.595 -3.782 -0.111) 4.106 ======================= Grid point 338 (118/146) ======================= q-point: (-0.27 -0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 0.000 -3.889 0.199) 3.894 1.023 ( 0.000 -4.528 -0.614) 4.570 1.269 ( -0.000 5.126 1.394) 5.312 1.873 ( 0.000 -2.851 3.034) 4.163 2.357 ( 0.000 -11.050 7.384) 13.290 3.069 ( -0.000 -8.782 -12.032) 14.896 3.296 ( -0.000 14.517 6.892) 16.070 4.401 ( 0.000 -1.753 0.428) 1.804 4.739 ( -0.000 9.347 -1.128) 9.415 8.306 ( 0.000 -3.799 -3.956) 5.485 8.854 ( 0.000 -12.177 -1.673) 12.292 9.753 ( -0.000 3.347 -4.241) 5.402 20.282 ( 0.000 -10.316 -11.984) 15.813 20.406 ( 0.000 -7.843 13.691) 15.778 22.243 ( 0.000 -4.892 0.514) 4.919 ======================= Grid point 399 (119/146) ======================= q-point: ( 0.27 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 0.000 -0.000 3.679) 3.679 0.991 ( 0.000 -0.000 3.679) 3.679 1.306 ( -0.000 0.000 -2.532) 2.532 2.169 ( 0.000 -0.000 4.403) 4.403 2.169 ( 0.000 -0.000 4.403) 4.403 2.787 ( -0.000 0.000 -19.556) 19.556 3.457 ( 0.000 -0.000 19.157) 19.157 4.512 ( 0.000 0.000 -1.174) 1.174 4.512 ( 0.000 0.000 -1.174) 1.174 8.302 ( 0.000 -0.000 4.230) 4.230 8.302 ( 0.000 -0.000 4.230) 4.230 10.404 ( -0.000 0.000 -7.690) 7.690 20.299 ( 0.000 -0.000 13.679) 13.679 20.299 ( 0.000 -0.000 13.679) 13.679 22.156 ( 0.000 -0.000 6.602) 6.602 ======================= Grid point 400 (120/146) ======================= q-point: ( 0.36 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -0.970 -0.560 2.871) 3.082 1.035 ( 0.351 0.203 2.982) 3.009 1.278 ( -0.273 -0.158 -2.077) 2.100 2.133 ( 0.364 0.210 -1.409) 1.470 2.272 ( 1.772 1.023 0.338) 2.074 2.617 ( 6.191 3.575 -17.830) 19.210 3.569 ( -8.891 -5.133 15.128) 18.283 4.523 ( 1.636 0.945 -2.851) 3.420 4.600 ( 8.944 5.164 1.439) 10.427 8.315 ( -1.459 -0.842 3.663) 4.031 8.390 ( 2.367 1.366 3.897) 4.760 10.295 ( -1.458 -0.842 -7.905) 8.082 20.293 ( -8.646 -4.992 13.388) 16.701 20.561 ( 3.694 2.133 11.661) 12.416 22.242 ( 1.461 0.843 5.276) 5.539 ======================= Grid point 401 (121/146) ======================= q-point: ( 0.45 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -0.851 -0.491 1.881) 2.122 1.071 ( 0.273 0.157 2.056) 2.080 1.246 ( -0.390 -0.225 -2.167) 2.213 2.172 ( 8.168 4.716 -6.246) 11.313 2.235 ( 0.565 0.326 -8.127) 8.153 2.632 ( 10.443 6.029 -10.110) 15.736 3.512 ( -12.200 -7.044 12.812) 19.042 4.513 ( 1.436 0.829 -3.880) 4.219 4.786 ( 7.362 4.250 -0.583) 8.521 8.329 ( -1.312 -0.758 3.230) 3.567 8.489 ( 2.849 1.645 4.620) 5.672 10.173 ( -1.779 -1.027 -7.558) 7.832 20.280 ( -8.477 -4.894 13.747) 16.876 20.717 ( 0.343 0.198 8.955) 8.964 22.322 ( 1.218 0.703 3.553) 3.821 ======================= Grid point 402 (122/146) ======================= q-point: (-0.45 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -0.438 -0.253 0.983) 1.106 1.094 ( 0.061 0.035 1.493) 1.495 1.215 ( -0.058 -0.033 -2.419) 2.420 2.149 ( 0.955 0.551 -8.856) 8.924 2.296 ( 12.956 7.480 -8.741) 17.327 2.749 ( 12.133 7.005 -8.384) 16.327 3.416 ( -12.812 -7.397 12.992) 19.689 4.492 ( 1.043 0.602 -3.783) 3.970 4.832 ( 0.813 0.470 -5.322) 5.404 8.337 ( -1.552 -0.896 3.002) 3.496 8.615 ( 3.528 2.037 6.525) 7.693 10.046 ( -2.530 -1.461 -7.412) 7.967 20.284 ( -7.747 -4.473 14.251) 16.826 20.787 ( -1.521 -0.878 5.108) 5.401 22.368 ( 0.024 0.014 2.152) 2.152 ======================= Grid point 403 (123/146) ======================= q-point: (-0.36 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -0.811 -0.468 0.274) 0.975 1.107 ( -0.936 -0.540 1.769) 2.073 1.192 ( 1.128 0.651 -2.848) 3.132 2.065 ( -0.458 -0.264 -6.876) 6.896 2.452 ( 12.338 7.124 -8.532) 16.606 2.909 ( 14.128 8.157 -8.179) 18.249 3.302 ( -14.182 -8.188 12.075) 20.346 4.467 ( 0.251 0.145 -2.763) 2.779 4.729 ( -2.363 -1.364 -7.221) 7.719 8.336 ( -2.131 -1.231 3.033) 3.906 8.773 ( 3.297 1.903 8.629) 9.431 9.900 ( -3.846 -2.221 -7.020) 8.307 20.301 ( -7.521 -4.342 14.043) 16.511 20.770 ( -3.097 -1.788 -0.512) 3.612 22.370 ( -1.551 -0.895 0.765) 1.947 ======================= Grid point 404 (124/146) ======================= q-point: (-0.27 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -1.970 -1.137 -0.199) 2.283 1.084 ( -3.079 -1.778 1.112) 3.725 1.209 ( 3.509 2.026 -2.064) 4.548 1.969 ( -2.179 -1.258 -5.079) 5.668 2.528 ( 3.384 1.954 -8.245) 9.124 3.105 ( 14.741 8.511 -7.303) 18.522 3.145 ( -13.756 -7.942 10.399) 18.985 4.437 ( -0.829 -0.479 -1.523) 1.799 4.648 ( 1.861 1.075 -3.336) 3.968 8.324 ( -2.812 -1.624 3.363) 4.675 8.907 ( -0.894 -0.516 7.836) 7.904 9.757 ( -2.987 -1.725 -3.866) 5.181 20.306 ( -8.178 -4.722 12.998) 16.066 20.647 ( -4.981 -2.876 -7.430) 9.396 22.324 ( -3.199 -1.847 -0.504) 3.728 ======================= Grid point 411 (125/146) ======================= q-point: ( 0.36 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 0.000 -2.123 2.357) 3.172 1.056 ( 0.000 -0.923 2.659) 2.814 1.264 ( 0.000 -0.533 -0.670) 0.856 2.009 ( 0.000 -10.844 -5.602) 12.205 2.317 ( -0.000 6.206 -1.748) 6.447 2.383 ( -0.000 7.061 -19.007) 20.276 3.733 ( 0.000 -11.179 11.738) 16.210 4.521 ( 0.000 1.342 1.918) 2.341 4.604 ( -0.000 10.730 -0.685) 10.752 8.379 ( 0.000 1.655 3.838) 4.179 8.420 ( -0.000 2.219 2.579) 3.402 10.198 ( -0.000 -1.437 -8.419) 8.541 20.418 ( 0.000 -12.250 12.248) 17.323 20.709 ( 0.000 5.953 10.076) 11.703 22.298 ( 0.000 1.139 4.466) 4.609 ======================= Grid point 412 (126/146) ======================= q-point: ( 0.45 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -0.394 -2.336 1.606) 2.862 1.079 ( 0.609 -1.384 1.906) 2.433 1.243 ( -1.428 -1.084 0.006) 1.792 1.908 ( 8.600 -7.184 -8.138) 13.849 2.193 ( -3.342 7.785 -12.489) 15.092 2.422 ( 9.855 5.727 -8.883) 14.451 3.697 ( -5.102 -13.531 9.457) 17.279 4.522 ( -3.341 3.113 0.662) 4.615 4.739 ( 4.735 7.468 -0.888) 8.887 8.407 ( -3.275 2.736 2.776) 5.091 8.513 ( 3.618 3.845 3.763) 6.483 10.085 ( -0.442 -1.741 -8.139) 8.335 20.432 ( -2.300 -12.218 12.270) 17.468 20.839 ( -1.514 3.153 7.010) 7.834 22.356 ( 0.457 0.861 3.107) 3.256 ======================= Grid point 413 (127/146) ======================= q-point: (-0.45 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -0.284 -1.149 0.943) 1.514 1.096 ( 0.958 -0.984 1.088) 1.752 1.210 ( -1.725 -1.489 0.313) 2.300 1.943 ( 11.573 -0.406 -8.034) 14.095 2.120 ( 3.575 6.812 -9.712) 12.390 2.524 ( 11.946 6.893 -9.960) 17.012 3.609 ( -6.020 -13.703 9.495) 17.725 4.508 ( -3.322 3.611 0.614) 4.945 4.782 ( -0.414 2.384 -4.663) 5.254 8.406 ( -3.012 1.510 2.148) 3.996 8.667 ( 3.815 6.092 5.956) 9.335 9.966 ( -0.956 -2.133 -7.913) 8.251 20.441 ( -2.282 -11.507 12.574) 17.196 20.876 ( -3.706 0.870 2.906) 4.790 22.392 ( -0.062 0.077 1.777) 1.780 ======================= Grid point 414 (128/146) ======================= q-point: (-0.36 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -0.709 -0.576 0.324) 0.970 1.119 ( 1.379 0.171 0.348) 1.432 1.175 ( -1.738 -1.776 0.532) 2.541 1.977 ( 2.355 3.396 -6.295) 7.531 2.223 ( 13.866 6.658 -6.596) 16.737 2.670 ( 13.978 9.462 -9.346) 19.294 3.493 ( -8.008 -13.762 7.253) 17.497 4.495 ( -3.140 2.814 0.097) 4.218 4.695 ( -3.586 0.329 -4.273) 5.588 8.397 ( -2.460 -0.095 2.233) 3.324 8.856 ( 3.290 5.965 8.012) 10.517 9.836 ( -1.836 -2.247 -7.511) 8.052 20.456 ( -2.372 -11.109 12.037) 16.551 20.809 ( -5.902 -1.127 -2.369) 6.459 22.393 ( -1.309 -0.778 0.527) 1.611 ======================= Grid point 415 (129/146) ======================= q-point: (-0.27 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( -1.575 -0.769 -0.251) 1.770 1.117 ( -1.868 -1.187 -0.502) 2.270 1.171 ( 1.770 0.828 0.604) 2.045 1.951 ( -1.967 5.308 -4.407) 7.174 2.389 ( 8.460 4.922 -5.651) 11.301 2.873 ( 14.650 10.168 -6.940) 19.136 3.309 ( -8.508 -11.667 2.838) 14.716 4.465 ( -1.807 0.612 -0.622) 2.007 4.650 ( -2.092 3.252 1.948) 4.329 8.385 ( -2.171 -1.408 2.699) 3.739 9.011 ( -0.522 1.296 7.245) 7.378 9.725 ( -0.669 -0.074 -4.580) 4.629 20.449 ( -3.056 -11.433 9.021) 14.881 20.630 ( -8.176 -3.158 -6.744) 11.059 22.354 ( -2.892 -1.100 -0.259) 3.105 ======================= Grid point 423 (130/146) ======================= q-point: ( 0.45 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 0.000 -3.571 1.613) 3.918 1.087 ( 0.000 -1.441 2.010) 2.474 1.253 ( 0.000 -1.271 0.847) 1.528 1.696 ( 0.000 -5.895 -5.586) 8.121 2.160 ( -0.000 11.950 -13.709) 18.186 2.265 ( -0.000 2.541 -8.388) 8.764 3.684 ( 0.000 -17.364 7.444) 18.892 4.594 ( -0.000 1.408 1.207) 1.855 4.765 ( -0.000 9.008 -1.711) 9.169 8.490 ( -0.000 1.497 0.612) 1.617 8.574 ( -0.000 9.393 5.088) 10.683 9.976 ( -0.000 -2.535 -7.794) 8.196 20.468 ( 0.000 -13.963 11.763) 18.258 20.940 ( 0.000 1.410 4.100) 4.336 22.389 ( 0.000 0.489 2.053) 2.111 ======================= Grid point 424 (131/146) ======================= q-point: (-0.45 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 0.683 -2.154 1.517) 2.721 1.095 ( -0.168 -1.255 1.584) 2.028 1.235 ( -1.958 -1.720 1.045) 2.808 1.707 ( 10.548 -0.112 -1.987) 10.734 2.076 ( -3.217 8.871 -8.507) 12.705 2.302 ( 10.758 8.579 -9.705) 16.838 3.615 ( -1.355 -17.525 8.032) 19.326 4.590 ( -2.272 1.209 -0.128) 2.577 4.785 ( -1.851 5.050 -3.967) 6.683 8.479 ( -2.636 1.161 0.199) 2.887 8.752 ( 3.038 10.991 5.438) 12.634 9.864 ( -0.286 -3.210 -7.109) 7.805 20.485 ( -0.213 -13.549 11.742) 17.930 20.948 ( -2.813 -0.971 0.380) 3.001 22.408 ( -0.020 -0.377 0.979) 1.050 ======================= Grid point 425 (132/146) ======================= q-point: (-0.36 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -0.047 -0.937 0.581) 1.103 1.101 ( 0.554 -0.818 0.608) 1.160 1.202 ( -1.983 -1.902 1.126) 2.970 1.902 ( 10.714 6.613 -0.770) 12.614 2.066 ( 3.794 7.583 -3.850) 9.313 2.473 ( 12.313 13.647 -6.655) 19.548 3.513 ( -4.578 -16.865 5.493) 18.318 4.536 ( -3.050 -0.807 -2.826) 4.236 4.743 ( -2.698 3.721 -1.301) 4.777 8.448 ( -2.321 -0.146 0.380) 2.357 8.954 ( 3.262 9.265 5.568) 11.290 9.753 ( -0.750 -2.836 -5.921) 6.608 20.499 ( -0.785 -12.758 10.499) 16.541 20.846 ( -5.880 -3.468 -3.701) 7.765 22.403 ( -0.620 -1.167 0.173) 1.333 ======================= Grid point 426 (133/146) ======================= q-point: (-0.27 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -1.261 -0.707 0.014) 1.446 1.107 ( 0.334 -0.273 -0.734) 0.851 1.179 ( -0.520 -0.739 0.881) 1.262 2.027 ( -1.297 11.956 -0.630) 12.042 2.233 ( 11.421 5.780 -2.801) 13.103 2.722 ( 11.688 14.910 -3.047) 19.189 3.312 ( -7.175 -14.303 -0.150) 16.003 4.466 ( -0.919 -1.455 -0.704) 1.859 4.755 ( -1.270 3.968 2.250) 4.735 8.421 ( -1.435 -1.654 1.042) 2.425 9.093 ( 0.323 1.903 3.268) 3.796 9.685 ( 0.638 1.022 -2.341) 2.633 20.455 ( -4.090 -11.054 2.054) 11.964 20.656 ( -6.841 -7.392 -1.618) 10.201 22.377 ( -1.574 -1.159 -0.087) 1.957 ======================= Grid point 435 (134/146) ======================= q-point: (-0.45 -0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 0.000 -2.244 1.516) 2.708 1.106 ( 0.000 -1.098 1.370) 1.756 1.246 ( 0.000 -1.905 0.377) 1.942 1.636 ( 0.000 1.288 3.638) 3.859 2.126 ( -0.000 6.537 -6.929) 9.526 2.206 ( -0.000 17.710 -2.934) 17.951 3.576 ( 0.000 -17.157 9.061) 19.403 4.593 ( -0.000 -0.670 -2.018) 2.126 4.782 ( -0.000 3.211 -5.807) 6.636 8.496 ( -0.000 0.125 -1.269) 1.275 8.889 ( -0.000 12.909 3.742) 13.440 9.763 ( 0.000 -4.002 -5.031) 6.428 20.509 ( 0.000 -12.986 11.666) 17.456 20.938 ( 0.000 -3.361 -2.754) 4.346 22.409 ( 0.000 -1.260 0.327) 1.302 ======================= Grid point 436 (135/146) ======================= q-point: (-0.36 -0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 0.645 -1.679 0.662) 1.917 1.106 ( -0.515 -0.726 0.889) 1.258 1.215 ( -1.288 -2.110 -0.367) 2.500 1.792 ( 9.875 3.861 4.369) 11.467 2.128 ( -1.613 11.343 -0.869) 11.490 2.427 ( 7.160 18.578 1.427) 19.961 3.507 ( -4.161 -15.963 6.367) 17.683 4.529 ( -2.601 -1.876 -3.164) 4.505 4.741 ( 1.661 1.342 -4.641) 5.109 8.464 ( -1.226 -0.781 -1.572) 2.141 9.031 ( 2.214 9.516 0.424) 9.779 9.689 ( -0.367 -2.927 -1.574) 3.344 20.528 ( -1.144 -11.664 10.365) 15.646 20.823 ( -3.516 -5.758 -5.815) 8.907 22.396 ( -0.064 -2.018 0.033) 2.020 ======================= Grid point 447 (136/146) ======================= q-point: (-0.36 -0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 0.000 -1.633 0.657) 1.760 1.116 ( 0.000 -0.574 1.033) 1.182 1.194 ( 0.000 -1.695 -1.688) 2.392 1.815 ( 0.000 2.330 7.021) 7.398 2.246 ( -0.000 12.018 2.463) 12.268 2.603 ( -0.000 19.998 7.338) 21.301 3.479 ( 0.000 -14.795 3.592) 15.225 4.497 ( -0.000 -2.120 -3.188) 3.828 4.657 ( -0.000 -0.586 -4.661) 4.697 8.437 ( -0.000 -1.565 -2.680) 3.103 9.051 ( -0.000 5.550 -5.218) 7.618 9.684 ( 0.000 -1.548 3.220) 3.573 20.570 ( 0.000 -9.979 10.402) 14.415 20.709 ( 0.000 -7.255 -8.937) 11.511 22.375 ( 0.000 -2.905 0.106) 2.907 ======================= Grid point 532 (137/146) ======================= q-point: ( 0.36 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 0.000 -0.000 2.354) 2.354 1.095 ( 0.000 -0.000 2.354) 2.354 1.270 ( 0.000 -0.000 0.477) 0.477 2.058 ( -0.000 0.000 -21.451) 21.451 2.131 ( 0.000 0.000 -6.051) 6.051 2.131 ( -0.000 0.000 -6.051) 6.051 3.999 ( 0.000 -0.000 11.665) 11.665 4.511 ( 0.000 -0.000 1.117) 1.117 4.511 ( 0.000 -0.000 1.117) 1.117 8.414 ( 0.000 -0.000 2.276) 2.276 8.414 ( 0.000 -0.000 2.276) 2.276 10.111 ( -0.000 0.000 -8.345) 8.345 20.713 ( 0.000 -0.000 9.703) 9.703 20.713 ( 0.000 -0.000 9.703) 9.703 22.337 ( 0.000 -0.000 3.708) 3.708 ======================= Grid point 533 (138/146) ======================= q-point: ( 0.45 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -1.969 -1.137 1.534) 2.743 1.115 ( -0.426 -0.246 1.748) 1.816 1.266 ( -1.335 -0.771 0.999) 1.837 1.855 ( 3.990 2.304 -17.593) 18.186 1.949 ( -2.091 -1.207 -7.167) 7.563 2.216 ( 9.454 5.458 -9.583) 14.526 4.000 ( -9.519 -5.496 9.562) 14.569 4.493 ( -1.483 -0.856 1.154) 2.065 4.640 ( 6.996 4.039 0.165) 8.080 8.415 ( -1.057 -0.610 2.145) 2.468 8.495 ( 4.286 2.474 2.146) 5.394 10.011 ( -0.765 -0.442 -7.455) 7.507 20.705 ( -6.105 -3.525 9.864) 12.124 20.873 ( 1.194 0.689 5.897) 6.056 22.379 ( 0.501 0.289 2.580) 2.645 ======================= Grid point 534 (139/146) ======================= q-point: (-0.45 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -1.670 -0.964 0.572) 2.011 1.122 ( -0.517 -0.299 1.131) 1.279 1.244 ( -2.173 -1.255 1.297) 2.825 1.805 ( 7.285 4.206 -11.412) 14.177 1.913 ( 6.229 3.596 -5.820) 9.253 2.283 ( 10.736 6.198 -11.999) 17.252 3.907 ( -10.680 -6.166 8.397) 14.920 4.485 ( -1.136 -0.656 1.941) 2.343 4.708 ( 1.665 0.961 -3.368) 3.878 8.422 ( -0.859 -0.496 2.179) 2.394 8.637 ( 6.919 3.994 3.657) 8.786 9.907 ( -1.671 -0.965 -6.702) 6.975 20.706 ( -5.641 -3.257 10.173) 12.080 20.900 ( -2.658 -1.534 1.290) 3.329 22.410 ( 0.103 0.060 1.408) 1.413 ======================= Grid point 535 (140/146) ======================= q-point: (-0.36 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -1.100 -0.635 0.084) 1.273 1.124 ( -0.155 -0.090 0.300) 0.349 1.216 ( -2.333 -1.347 1.549) 3.107 1.830 ( 5.193 2.998 -7.412) 9.534 2.044 ( 11.874 6.855 -3.415) 14.129 2.390 ( 14.723 8.500 -11.181) 20.348 3.751 ( -12.862 -7.426 2.912) 15.135 4.491 ( -1.169 -0.675 2.792) 3.101 4.664 ( -1.565 -0.904 -1.674) 2.464 8.431 ( -0.986 -0.569 2.362) 2.622 8.843 ( 8.246 4.761 5.640) 11.067 9.789 ( -2.728 -1.575 -5.941) 6.724 20.715 ( -5.597 -3.231 9.899) 11.822 20.799 ( -5.880 -3.395 -4.336) 8.056 22.411 ( -1.123 -0.648 0.335) 1.339 ======================= Grid point 544 (141/146) ======================= q-point: ( 0.45 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 0.000 -3.098 1.070) 3.277 1.130 ( 0.000 -1.019 1.559) 1.863 1.284 ( 0.000 -0.853 1.153) 1.434 1.645 ( -0.000 3.053 -12.979) 13.333 1.892 ( -0.000 0.856 -7.144) 7.195 2.073 ( -0.000 5.968 -10.157) 11.781 4.062 ( 0.000 -14.561 7.424) 16.344 4.577 ( -0.000 1.775 0.767) 1.934 4.609 ( -0.000 7.537 0.179) 7.540 8.473 ( -0.000 1.190 0.592) 1.329 8.489 ( -0.000 5.320 2.415) 5.843 9.931 ( -0.000 -1.509 -5.932) 6.121 20.781 ( 0.000 -8.858 8.145) 12.033 20.950 ( 0.000 2.437 3.549) 4.306 22.404 ( 0.000 0.365 1.723) 1.761 ======================= Grid point 545 (142/146) ======================= q-point: (-0.45 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( -1.108 -2.045 0.552) 2.391 1.133 ( -0.357 -1.211 1.051) 1.643 1.275 ( -1.497 -1.428 1.086) 2.336 1.628 ( 6.683 6.077 -6.087) 10.893 1.854 ( 0.361 5.337 -2.804) 6.039 2.060 ( 7.679 5.639 -10.700) 14.327 3.990 ( -3.560 -14.676 6.188) 16.320 4.560 ( -3.095 2.090 0.487) 3.766 4.674 ( 1.091 3.591 -1.995) 4.250 8.465 ( -1.672 0.947 0.735) 2.057 8.627 ( 5.445 8.460 2.206) 10.300 9.847 ( -1.050 -2.530 -4.302) 5.100 20.790 ( -0.842 -8.746 7.566) 11.595 20.956 ( -3.320 -0.070 -0.274) 3.332 22.422 ( 0.065 0.002 0.821) 0.823 ======================= Grid point 546 (143/146) ======================= q-point: (-0.36 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -1.168 -0.834 0.132) 1.441 1.124 ( -0.386 -1.134 0.142) 1.206 1.248 ( -1.712 -1.962 0.911) 2.758 1.741 ( 4.790 8.377 -3.393) 10.229 1.934 ( 6.957 4.656 0.605) 8.393 2.169 ( 11.320 12.216 -6.593) 17.912 3.822 ( -9.011 -13.652 -0.160) 16.358 4.536 ( -1.493 -1.071 0.876) 2.036 4.689 ( -0.317 2.450 0.896) 2.628 8.461 ( -0.647 -0.350 1.082) 1.308 8.830 ( 7.788 9.770 1.962) 12.648 9.759 ( -2.438 -3.122 -2.263) 4.562 20.758 ( -3.529 -8.252 0.973) 9.027 20.867 ( -4.906 -2.546 0.720) 5.574 22.421 ( -0.637 -0.637 0.101) 0.907 ======================= Grid point 556 (144/146) ======================= q-point: (-0.45 -0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 0.000 -2.193 0.214) 2.204 1.137 ( 0.000 -1.114 0.587) 1.259 1.280 ( 0.000 -1.770 -0.039) 1.770 1.602 ( -0.000 7.541 0.545) 7.560 1.928 ( -0.000 5.370 -7.329) 9.086 1.941 ( -0.000 11.407 3.648) 11.976 3.957 ( 0.000 -15.569 5.770) 16.604 4.575 ( -0.000 -0.253 -2.186) 2.201 4.677 ( -0.000 3.314 -2.342) 4.058 8.479 ( -0.000 0.165 -1.073) 1.086 8.695 ( -0.000 12.091 1.052) 12.137 9.796 ( 0.000 -3.657 -1.295) 3.879 20.802 ( 0.000 -8.736 6.714) 11.018 20.950 ( -0.000 -2.448 -3.528) 4.294 22.427 ( 0.000 -0.357 0.282) 0.455 ======================= Grid point 665 (145/146) ======================= q-point: ( 0.45 0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 0.000 -0.000 0.982) 0.982 1.154 ( 0.000 -0.000 0.982) 0.982 1.304 ( 0.000 -0.000 0.857) 0.857 1.426 ( -0.000 0.000 -11.942) 11.942 1.880 ( -0.000 0.000 -5.648) 5.648 1.880 ( -0.000 0.000 -5.648) 5.648 4.261 ( 0.000 -0.000 3.610) 3.610 4.559 ( 0.000 -0.000 1.038) 1.038 4.559 ( 0.000 -0.000 1.038) 1.038 8.465 ( 0.000 -0.000 0.691) 0.691 8.465 ( 0.000 -0.000 0.691) 0.691 9.889 ( -0.000 0.000 -3.622) 3.622 20.946 ( 0.000 -0.000 3.513) 3.513 20.946 ( 0.000 -0.000 3.513) 3.513 22.417 ( 0.000 -0.000 1.065) 1.065 ======================= Grid point 666 (146/146) ======================= q-point: (-0.45 0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 0.00e+00 2.00e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -2.702 -1.560 0.126) 3.122 1.155 ( -0.676 -0.390 0.290) 0.832 1.302 ( -0.935 -0.540 0.455) 1.171 1.441 ( 9.144 5.279 -3.577) 11.148 1.819 ( 0.329 0.190 1.917) 1.954 1.887 ( 4.205 2.428 -6.639) 8.225 4.197 ( -8.146 -4.703 0.880) 9.448 4.558 ( -0.533 -0.308 1.752) 1.857 4.615 ( 3.118 1.800 -0.769) 3.681 8.467 ( -0.108 -0.063 0.866) 0.875 8.534 ( 6.135 3.542 -0.029) 7.084 9.845 ( -1.604 -0.926 -1.378) 2.309 20.947 ( -1.998 -1.154 3.727) 4.384 20.952 ( -2.889 -1.668 -1.416) 3.623 22.427 ( 0.150 0.087 0.308) 0.354 =================== 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 3/19965 10.0 40.806 40.806 49.193 0.000 -0.000 -0.000 3/19965 20.0 6.886 6.886 7.442 0.000 -0.000 -0.000 3/19965 30.0 3.629 3.629 3.703 0.000 -0.000 -0.000 3/19965 40.0 2.589 2.589 2.567 0.000 -0.000 -0.000 3/19965 50.0 2.076 2.076 2.023 0.000 -0.000 -0.000 3/19965 60.0 1.767 1.767 1.699 0.000 -0.000 -0.000 3/19965 70.0 1.560 1.560 1.484 0.000 -0.000 -0.000 3/19965 80.0 1.411 1.411 1.332 0.000 -0.000 -0.000 3/19965 90.0 1.297 1.297 1.218 0.000 -0.000 -0.000 3/19965 100.0 1.207 1.207 1.129 0.000 -0.000 -0.000 3/19965 110.0 1.132 1.132 1.059 0.000 -0.000 -0.000 3/19965 120.0 1.069 1.069 1.002 0.000 -0.000 -0.000 3/19965 130.0 1.015 1.015 0.954 0.000 -0.000 -0.000 3/19965 140.0 0.968 0.968 0.914 0.000 -0.000 -0.000 3/19965 150.0 0.925 0.925 0.880 0.000 -0.000 -0.000 3/19965 160.0 0.888 0.888 0.851 0.000 -0.000 -0.000 3/19965 170.0 0.854 0.854 0.825 0.000 -0.000 -0.000 3/19965 180.0 0.823 0.823 0.802 0.000 -0.000 -0.000 3/19965 190.0 0.795 0.795 0.781 0.000 -0.000 -0.000 3/19965 200.0 0.768 0.768 0.762 0.000 -0.000 -0.000 3/19965 210.0 0.744 0.744 0.744 0.000 -0.000 -0.000 3/19965 220.0 0.721 0.721 0.728 0.000 -0.000 -0.000 3/19965 230.0 0.700 0.700 0.712 0.000 -0.000 -0.000 3/19965 240.0 0.680 0.680 0.697 0.000 -0.000 -0.000 3/19965 250.0 0.661 0.661 0.683 0.000 -0.000 -0.000 3/19965 260.0 0.644 0.644 0.669 0.000 -0.000 -0.000 3/19965 270.0 0.627 0.627 0.656 0.000 -0.000 -0.000 3/19965 280.0 0.611 0.611 0.644 0.000 -0.000 -0.000 3/19965 290.0 0.596 0.596 0.631 0.000 -0.000 -0.000 3/19965 300.0 0.581 0.581 0.619 0.000 -0.000 -0.000 3/19965 310.0 0.567 0.567 0.608 0.000 -0.000 -0.000 3/19965 320.0 0.554 0.554 0.597 0.000 -0.000 -0.000 3/19965 330.0 0.541 0.541 0.586 0.000 -0.000 -0.000 3/19965 340.0 0.529 0.529 0.575 0.000 -0.000 -0.000 3/19965 350.0 0.517 0.517 0.565 0.000 -0.000 -0.000 3/19965 360.0 0.506 0.506 0.555 0.000 -0.000 -0.000 3/19965 370.0 0.495 0.495 0.545 0.000 -0.000 -0.000 3/19965 380.0 0.485 0.485 0.536 0.000 -0.000 -0.000 3/19965 390.0 0.475 0.475 0.526 0.000 -0.000 -0.000 3/19965 400.0 0.466 0.466 0.517 0.000 -0.000 -0.000 3/19965 410.0 0.456 0.456 0.508 0.000 -0.000 -0.000 3/19965 420.0 0.447 0.447 0.500 0.000 -0.000 -0.000 3/19965 430.0 0.439 0.439 0.492 0.000 -0.000 -0.000 3/19965 440.0 0.431 0.431 0.484 0.000 -0.000 -0.000 3/19965 450.0 0.423 0.423 0.476 0.000 -0.000 -0.000 3/19965 460.0 0.415 0.415 0.468 0.000 -0.000 -0.000 3/19965 470.0 0.407 0.407 0.461 0.000 -0.000 -0.000 3/19965 480.0 0.400 0.400 0.453 0.000 -0.000 -0.000 3/19965 490.0 0.393 0.393 0.446 0.000 -0.000 -0.000 3/19965 500.0 0.386 0.386 0.439 0.000 -0.000 -0.000 3/19965 510.0 0.380 0.380 0.433 0.000 -0.000 -0.000 3/19965 520.0 0.374 0.374 0.426 0.000 -0.000 -0.000 3/19965 530.0 0.367 0.367 0.420 0.000 -0.000 -0.000 3/19965 540.0 0.361 0.361 0.414 0.000 -0.000 -0.000 3/19965 550.0 0.356 0.356 0.408 0.000 -0.000 -0.000 3/19965 560.0 0.350 0.350 0.402 0.000 -0.000 -0.000 3/19965 570.0 0.345 0.345 0.396 0.000 -0.000 -0.000 3/19965 580.0 0.339 0.339 0.390 0.000 -0.000 -0.000 3/19965 590.0 0.334 0.334 0.385 0.000 -0.000 -0.000 3/19965 600.0 0.329 0.329 0.380 0.000 -0.000 -0.000 3/19965 610.0 0.324 0.324 0.374 0.000 -0.000 -0.000 3/19965 620.0 0.320 0.320 0.369 0.000 -0.000 -0.000 3/19965 630.0 0.315 0.315 0.364 0.000 -0.000 -0.000 3/19965 640.0 0.311 0.311 0.360 0.000 -0.000 -0.000 3/19965 650.0 0.306 0.306 0.355 0.000 -0.000 -0.000 3/19965 660.0 0.302 0.302 0.350 0.000 -0.000 -0.000 3/19965 670.0 0.298 0.298 0.346 0.000 -0.000 -0.000 3/19965 680.0 0.294 0.294 0.341 0.000 -0.000 -0.000 3/19965 690.0 0.290 0.290 0.337 0.000 -0.000 -0.000 3/19965 700.0 0.286 0.286 0.333 0.000 -0.000 -0.000 3/19965 710.0 0.283 0.283 0.329 0.000 -0.000 -0.000 3/19965 720.0 0.279 0.279 0.325 0.000 -0.000 -0.000 3/19965 730.0 0.275 0.275 0.321 0.000 -0.000 -0.000 3/19965 740.0 0.272 0.272 0.317 0.000 -0.000 -0.000 3/19965 750.0 0.269 0.269 0.313 0.000 -0.000 -0.000 3/19965 760.0 0.265 0.265 0.310 0.000 -0.000 -0.000 3/19965 770.0 0.262 0.262 0.306 0.000 -0.000 -0.000 3/19965 780.0 0.259 0.259 0.303 0.000 -0.000 -0.000 3/19965 790.0 0.256 0.256 0.299 0.000 -0.000 -0.000 3/19965 800.0 0.253 0.253 0.296 0.000 -0.000 -0.000 3/19965 810.0 0.250 0.250 0.293 0.000 -0.000 -0.000 3/19965 820.0 0.247 0.247 0.289 0.000 -0.000 -0.000 3/19965 830.0 0.244 0.244 0.286 0.000 -0.000 -0.000 3/19965 840.0 0.242 0.242 0.283 0.000 -0.000 -0.000 3/19965 850.0 0.239 0.239 0.280 0.000 -0.000 -0.000 3/19965 860.0 0.236 0.236 0.277 0.000 -0.000 -0.000 3/19965 870.0 0.234 0.234 0.274 0.000 -0.000 -0.000 3/19965 880.0 0.231 0.231 0.271 0.000 -0.000 -0.000 3/19965 890.0 0.229 0.229 0.269 0.000 -0.000 -0.000 3/19965 900.0 0.226 0.226 0.266 0.000 -0.000 -0.000 3/19965 910.0 0.224 0.224 0.263 0.000 -0.000 -0.000 3/19965 920.0 0.222 0.222 0.261 0.000 -0.000 -0.000 3/19965 930.0 0.219 0.219 0.258 0.000 -0.000 -0.000 3/19965 940.0 0.217 0.217 0.256 0.000 -0.000 -0.000 3/19965 950.0 0.215 0.215 0.253 0.000 -0.000 -0.000 3/19965 960.0 0.213 0.213 0.251 0.000 -0.000 -0.000 3/19965 970.0 0.211 0.211 0.248 0.000 -0.000 -0.000 3/19965 980.0 0.209 0.209 0.246 0.000 -0.000 -0.000 3/19965 990.0 0.207 0.207 0.244 0.000 -0.000 -0.000 3/19965 1000.0 0.205 0.205 0.241 0.000 -0.000 -0.000 3/19965 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:15:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|