----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:11:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.880099059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.453398710000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.153107409999999 Atomic positions (fractional): *1 Ba 0.31236464819141 0.75000000000000 0.41547938858831 137.327 2 Ba 0.81236464819141 0.75000000000000 0.08452061141169 137.327 3 Ba 0.68763535180859 0.25000000000000 0.58452061141169 137.327 4 Ba 0.18763535180859 0.25000000000000 0.91547938858831 137.327 *5 H 0.22402545460787 0.75000000000000 0.09522853200341 1.008 6 H 0.72402545460787 0.75000000000000 0.40477146799660 1.008 7 H 0.77597454539213 0.25000000000000 0.90477146799660 1.008 8 H 0.27597454539213 0.25000000000000 0.59522853200340 1.008 *9 I 0.46390489143184 0.25000000000000 0.17746529209875 126.904 10 I 0.96390489143184 0.25000000000000 0.32253470790125 126.904 11 I 0.53609510856816 0.75000000000000 0.82253470790125 126.904 12 I 0.03609510856816 0.75000000000000 0.67746529209875 126.904 *13 O 0.13522310331682 0.75000000000000 0.03373578441105 15.999 14 O 0.63522310331682 0.75000000000000 0.46626421558895 15.999 15 O 0.86477689668318 0.25000000000000 0.96626421558895 15.999 16 O 0.36477689668318 0.25000000000000 0.53373578441105 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.880099059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.453398710000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.153107409999999 Atomic positions (fractional): *1 Ba 0.31236464819141 0.75000000000000 0.41547938858831 137.327 > 1 2 Ba 0.81236464819141 0.75000000000000 0.08452061141169 137.327 > 2 3 Ba 0.68763535180859 0.25000000000000 0.58452061141169 137.327 > 3 4 Ba 0.18763535180859 0.25000000000000 0.91547938858831 137.327 > 4 *5 H 0.22402545460787 0.75000000000000 0.09522853200341 1.008 > 5 6 H 0.72402545460787 0.75000000000000 0.40477146799660 1.008 > 6 7 H 0.77597454539213 0.25000000000000 0.90477146799660 1.008 > 7 8 H 0.27597454539213 0.25000000000000 0.59522853200340 1.008 > 8 *9 I 0.46390489143184 0.25000000000000 0.17746529209875 126.904 > 9 10 I 0.96390489143184 0.25000000000000 0.32253470790125 126.904 > 10 11 I 0.53609510856816 0.75000000000000 0.82253470790125 126.904 > 11 12 I 0.03609510856816 0.75000000000000 0.67746529209875 126.904 > 12 *13 O 0.13522310331682 0.75000000000000 0.03373578441105 15.999 > 13 14 O 0.63522310331682 0.75000000000000 0.46626421558895 15.999 > 14 15 O 0.86477689668318 0.25000000000000 0.96626421558895 15.999 > 15 16 O 0.36477689668318 0.25000000000000 0.53373578441105 15.999 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.760198119999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.360196130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.153107409999999 Atomic positions (fractional): *1 Ba 0.15618232409571 0.25000000000000 0.41547938858831 137.327 > 1 2 Ba 0.65618232409570 0.25000000000000 0.41547938858831 137.327 > 1 3 Ba 0.15618232409571 0.58333333333333 0.41547938858831 137.327 > 1 4 Ba 0.65618232409570 0.58333333333333 0.41547938858831 137.327 > 1 5 Ba 0.15618232409571 0.91666666666667 0.41547938858831 137.327 > 1 6 Ba 0.65618232409570 0.91666666666667 0.41547938858831 137.327 > 1 7 Ba 0.40618232409570 0.25000000000000 0.08452061141169 137.327 > 2 8 Ba 0.90618232409570 0.25000000000000 0.08452061141169 137.327 > 2 9 Ba 0.40618232409570 0.58333333333333 0.08452061141169 137.327 > 2 10 Ba 0.90618232409570 0.58333333333333 0.08452061141169 137.327 > 2 11 Ba 0.40618232409570 0.91666666666667 0.08452061141169 137.327 > 2 12 Ba 0.90618232409570 0.91666666666667 0.08452061141169 137.327 > 2 13 Ba 0.34381767590430 0.08333333333333 0.58452061141169 137.327 > 3 14 Ba 0.84381767590430 0.08333333333333 0.58452061141169 137.327 > 3 15 Ba 0.34381767590430 0.41666666666667 0.58452061141169 137.327 > 3 16 Ba 0.84381767590430 0.41666666666667 0.58452061141169 137.327 > 3 17 Ba 0.34381767590430 0.75000000000000 0.58452061141169 137.327 > 3 18 Ba 0.84381767590430 0.75000000000000 0.58452061141169 137.327 > 3 19 Ba 0.09381767590430 0.08333333333333 0.91547938858831 137.327 > 4 20 Ba 0.59381767590430 0.08333333333333 0.91547938858831 137.327 > 4 21 Ba 0.09381767590430 0.41666666666667 0.91547938858831 137.327 > 4 22 Ba 0.59381767590430 0.41666666666667 0.91547938858831 137.327 > 4 23 Ba 0.09381767590430 0.75000000000000 0.91547938858831 137.327 > 4 24 Ba 0.59381767590430 0.75000000000000 0.91547938858831 137.327 > 4 *25 H 0.11201272730394 0.25000000000000 0.09522853200341 1.008 > 5 26 H 0.61201272730394 0.25000000000000 0.09522853200341 1.008 > 5 27 H 0.11201272730394 0.58333333333333 0.09522853200341 1.008 > 5 28 H 0.61201272730394 0.58333333333333 0.09522853200341 1.008 > 5 29 H 0.11201272730394 0.91666666666667 0.09522853200341 1.008 > 5 30 H 0.61201272730394 0.91666666666667 0.09522853200341 1.008 > 5 31 H 0.36201272730394 0.25000000000000 0.40477146799660 1.008 > 6 32 H 0.86201272730394 0.25000000000000 0.40477146799660 1.008 > 6 33 H 0.36201272730394 0.58333333333333 0.40477146799660 1.008 > 6 34 H 0.86201272730394 0.58333333333333 0.40477146799660 1.008 > 6 35 H 0.36201272730394 0.91666666666667 0.40477146799660 1.008 > 6 36 H 0.86201272730394 0.91666666666667 0.40477146799660 1.008 > 6 37 H 0.38798727269606 0.08333333333333 0.90477146799660 1.008 > 7 38 H 0.88798727269606 0.08333333333333 0.90477146799660 1.008 > 7 39 H 0.38798727269606 0.41666666666667 0.90477146799660 1.008 > 7 40 H 0.88798727269606 0.41666666666667 0.90477146799660 1.008 > 7 41 H 0.38798727269606 0.75000000000000 0.90477146799660 1.008 > 7 42 H 0.88798727269606 0.75000000000000 0.90477146799660 1.008 > 7 43 H 0.13798727269606 0.08333333333333 0.59522853200340 1.008 > 8 44 H 0.63798727269606 0.08333333333333 0.59522853200340 1.008 > 8 45 H 0.13798727269606 0.41666666666667 0.59522853200340 1.008 > 8 46 H 0.63798727269606 0.41666666666667 0.59522853200340 1.008 > 8 47 H 0.13798727269606 0.75000000000000 0.59522853200340 1.008 > 8 48 H 0.63798727269606 0.75000000000000 0.59522853200340 1.008 > 8 *49 I 0.23195244571592 0.08333333333333 0.17746529209875 126.904 > 9 50 I 0.73195244571592 0.08333333333333 0.17746529209875 126.904 > 9 51 I 0.23195244571592 0.41666666666667 0.17746529209875 126.904 > 9 52 I 0.73195244571592 0.41666666666667 0.17746529209875 126.904 > 9 53 I 0.23195244571592 0.75000000000000 0.17746529209875 126.904 > 9 54 I 0.73195244571592 0.75000000000000 0.17746529209875 126.904 > 9 55 I 0.48195244571592 0.08333333333333 0.32253470790125 126.904 > 10 56 I 0.98195244571592 0.08333333333333 0.32253470790125 126.904 > 10 57 I 0.48195244571592 0.41666666666667 0.32253470790125 126.904 > 10 58 I 0.98195244571592 0.41666666666667 0.32253470790125 126.904 > 10 59 I 0.48195244571592 0.75000000000000 0.32253470790125 126.904 > 10 60 I 0.98195244571592 0.75000000000000 0.32253470790125 126.904 > 10 61 I 0.26804755428408 0.25000000000000 0.82253470790125 126.904 > 11 62 I 0.76804755428408 0.25000000000000 0.82253470790125 126.904 > 11 63 I 0.26804755428408 0.58333333333333 0.82253470790125 126.904 > 11 64 I 0.76804755428408 0.58333333333333 0.82253470790125 126.904 > 11 65 I 0.26804755428408 0.91666666666667 0.82253470790125 126.904 > 11 66 I 0.76804755428408 0.91666666666667 0.82253470790125 126.904 > 11 67 I 0.01804755428408 0.25000000000000 0.67746529209875 126.904 > 12 68 I 0.51804755428408 0.25000000000000 0.67746529209875 126.904 > 12 69 I 0.01804755428408 0.58333333333333 0.67746529209875 126.904 > 12 70 I 0.51804755428408 0.58333333333333 0.67746529209875 126.904 > 12 71 I 0.01804755428408 0.91666666666667 0.67746529209875 126.904 > 12 72 I 0.51804755428408 0.91666666666667 0.67746529209875 126.904 > 12 *73 O 0.06761155165841 0.25000000000000 0.03373578441105 15.999 > 13 74 O 0.56761155165841 0.25000000000000 0.03373578441105 15.999 > 13 75 O 0.06761155165841 0.58333333333333 0.03373578441105 15.999 > 13 76 O 0.56761155165841 0.58333333333333 0.03373578441105 15.999 > 13 77 O 0.06761155165841 0.91666666666667 0.03373578441105 15.999 > 13 78 O 0.56761155165841 0.91666666666667 0.03373578441105 15.999 > 13 79 O 0.31761155165841 0.25000000000000 0.46626421558895 15.999 > 14 80 O 0.81761155165841 0.25000000000000 0.46626421558895 15.999 > 14 81 O 0.31761155165841 0.58333333333333 0.46626421558895 15.999 > 14 82 O 0.81761155165841 0.58333333333333 0.46626421558895 15.999 > 14 83 O 0.31761155165841 0.91666666666667 0.46626421558895 15.999 > 14 84 O 0.81761155165841 0.91666666666667 0.46626421558895 15.999 > 14 85 O 0.43238844834159 0.08333333333333 0.96626421558895 15.999 > 15 86 O 0.93238844834159 0.08333333333333 0.96626421558895 15.999 > 15 87 O 0.43238844834159 0.41666666666667 0.96626421558895 15.999 > 15 88 O 0.93238844834159 0.41666666666667 0.96626421558895 15.999 > 15 89 O 0.43238844834159 0.75000000000000 0.96626421558895 15.999 > 15 90 O 0.93238844834159 0.75000000000000 0.96626421558895 15.999 > 15 91 O 0.18238844834159 0.08333333333333 0.53373578441105 15.999 > 16 92 O 0.68238844834159 0.08333333333333 0.53373578441105 15.999 > 16 93 O 0.18238844834159 0.41666666666667 0.53373578441105 15.999 > 16 94 O 0.68238844834159 0.41666666666667 0.53373578441105 15.999 > 16 95 O 0.18238844834159 0.75000000000000 0.53373578441105 15.999 > 16 96 O 0.68238844834159 0.75000000000000 0.53373578441105 15.999 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7255987 0.0000000 0.0000000 0.0000000 3.9648345 0.0000000 0.0000000 0.0000000 3.6167596 -------------------------- Born effective charges -------------------------- 1 Ba 2.6420864 0.0000000 0.0295913 0.0000000 2.8984447 0.0000000 0.0444566 0.0000000 2.4503675 2 Ba 2.6420864 0.0000000 -0.0295913 0.0000000 2.8984447 0.0000000 -0.0444566 0.0000000 2.4503675 3 Ba 2.6420864 0.0000000 0.0295913 0.0000000 2.8984447 0.0000000 0.0444566 0.0000000 2.4503675 4 Ba 2.6420864 0.0000000 -0.0295913 0.0000000 2.8984447 0.0000000 -0.0444566 0.0000000 2.4503675 5 H 0.3615748 0.0000000 0.0217859 0.0000000 0.5898465 0.0000000 -0.0141358 0.0000000 0.2445361 6 H 0.3615748 0.0000000 -0.0217859 0.0000000 0.5898465 0.0000000 0.0141358 0.0000000 0.2445361 7 H 0.3615748 0.0000000 0.0217859 0.0000000 0.5898465 0.0000000 -0.0141358 0.0000000 0.2445361 8 H 0.3615748 0.0000000 -0.0217859 0.0000000 0.5898465 0.0000000 0.0141358 0.0000000 0.2445361 9 I -1.1872069 0.0000000 0.1030672 0.0000000 -1.3946640 0.0000000 0.0994100 0.0000000 -1.2177548 10 I -1.1872069 0.0000000 -0.1030672 0.0000000 -1.3946640 0.0000000 -0.0994100 0.0000000 -1.2177548 11 I -1.1872069 0.0000000 0.1030672 0.0000000 -1.3946640 0.0000000 0.0994100 0.0000000 -1.2177548 12 I -1.1872069 0.0000000 -0.1030672 0.0000000 -1.3946640 0.0000000 -0.0994100 0.0000000 -1.2177548 13 O -1.8164543 0.0000000 0.2472743 0.0000000 -2.0936272 0.0000000 0.2974894 0.0000000 -1.4771488 14 O -1.8164543 0.0000000 -0.2472743 0.0000000 -2.0936272 0.0000000 -0.2974894 0.0000000 -1.4771488 15 O -1.8164543 0.0000000 0.2472743 0.0000000 -2.0936272 0.0000000 0.2974894 0.0000000 -1.4771488 16 O -1.8164543 0.0000000 -0.2472743 0.0000000 -2.0936272 0.0000000 -0.2974894 0.0000000 -1.4771488 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 7248/7248 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 968 Number of blocks in projector: 968 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 152 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 152 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 152 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 128 Use standard eigh solver. Tree of FC basis block matrices: - (968, 948), data: False |-- (128, 128), data: True |-- (128, 128), data: True |-- (152, 148), data: True |-- (152, 148), data: True |-- (152, 148), data: True |-- (256, 248), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 0.852 Solver_block: 200 / 240 - Time: 0.853 Solver_block: 240 / 240 - Time: 0.405 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.129 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 7248/7248 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 968 Number of blocks in projector: 968 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 152 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 152 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 152 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 128 Use standard eigh solver. Tree of FC basis block matrices: - (968, 948), data: False |-- (128, 128), data: True |-- (128, 128), data: True |-- (152, 148), data: True |-- (152, 148), data: True |-- (152, 148), data: True |-- (256, 248), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) 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 21:11:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:11:30]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.880099059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.453398710000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.153107409999999 Atomic positions (fractional): 1 Ba 0.31236464819141 0.75000000000000 0.41547938858831 137.327 2 Ba 0.81236464819141 0.75000000000000 0.08452061141169 137.327 3 Ba 0.68763535180859 0.25000000000000 0.58452061141169 137.327 4 Ba 0.18763535180859 0.25000000000000 0.91547938858831 137.327 5 H 0.22402545460787 0.75000000000000 0.09522853200341 1.008 6 H 0.72402545460787 0.75000000000000 0.40477146799660 1.008 7 H 0.77597454539213 0.25000000000000 0.90477146799660 1.008 8 H 0.27597454539213 0.25000000000000 0.59522853200340 1.008 9 I 0.46390489143184 0.25000000000000 0.17746529209875 126.904 10 I 0.96390489143184 0.25000000000000 0.32253470790125 126.904 11 I 0.53609510856816 0.75000000000000 0.82253470790125 126.904 12 I 0.03609510856816 0.75000000000000 0.67746529209875 126.904 13 O 0.13522310331682 0.75000000000000 0.03373578441105 15.999 14 O 0.63522310331682 0.75000000000000 0.46626421558895 15.999 15 O 0.86477689668318 0.25000000000000 0.96626421558895 15.999 16 O 0.36477689668318 0.25000000000000 0.53373578441105 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.760198119999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.360196130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.153107409999999 Atomic positions (fractional): 1 Ba 0.15618232409571 0.25000000000000 0.41547938858831 137.327 > 1 2 Ba 0.65618232409570 0.25000000000000 0.41547938858831 137.327 > 1 3 Ba 0.15618232409571 0.58333333333333 0.41547938858831 137.327 > 1 4 Ba 0.65618232409570 0.58333333333333 0.41547938858831 137.327 > 1 5 Ba 0.15618232409571 0.91666666666667 0.41547938858831 137.327 > 1 6 Ba 0.65618232409570 0.91666666666667 0.41547938858831 137.327 > 1 7 Ba 0.40618232409570 0.25000000000000 0.08452061141169 137.327 > 7 8 Ba 0.90618232409570 0.25000000000000 0.08452061141169 137.327 > 7 9 Ba 0.40618232409570 0.58333333333333 0.08452061141169 137.327 > 7 10 Ba 0.90618232409570 0.58333333333333 0.08452061141169 137.327 > 7 11 Ba 0.40618232409570 0.91666666666667 0.08452061141169 137.327 > 7 12 Ba 0.90618232409570 0.91666666666667 0.08452061141169 137.327 > 7 13 Ba 0.34381767590430 0.08333333333333 0.58452061141169 137.327 > 13 14 Ba 0.84381767590430 0.08333333333333 0.58452061141169 137.327 > 13 15 Ba 0.34381767590430 0.41666666666667 0.58452061141169 137.327 > 13 16 Ba 0.84381767590430 0.41666666666667 0.58452061141169 137.327 > 13 17 Ba 0.34381767590430 0.75000000000000 0.58452061141169 137.327 > 13 18 Ba 0.84381767590430 0.75000000000000 0.58452061141169 137.327 > 13 19 Ba 0.09381767590430 0.08333333333333 0.91547938858831 137.327 > 19 20 Ba 0.59381767590430 0.08333333333333 0.91547938858831 137.327 > 19 21 Ba 0.09381767590430 0.41666666666667 0.91547938858831 137.327 > 19 22 Ba 0.59381767590430 0.41666666666667 0.91547938858831 137.327 > 19 23 Ba 0.09381767590430 0.75000000000000 0.91547938858831 137.327 > 19 24 Ba 0.59381767590430 0.75000000000000 0.91547938858831 137.327 > 19 25 H 0.11201272730394 0.25000000000000 0.09522853200341 1.008 > 25 26 H 0.61201272730394 0.25000000000000 0.09522853200341 1.008 > 25 27 H 0.11201272730394 0.58333333333333 0.09522853200341 1.008 > 25 28 H 0.61201272730394 0.58333333333333 0.09522853200341 1.008 > 25 29 H 0.11201272730394 0.91666666666667 0.09522853200341 1.008 > 25 30 H 0.61201272730394 0.91666666666667 0.09522853200341 1.008 > 25 31 H 0.36201272730394 0.25000000000000 0.40477146799660 1.008 > 31 32 H 0.86201272730394 0.25000000000000 0.40477146799660 1.008 > 31 33 H 0.36201272730394 0.58333333333333 0.40477146799660 1.008 > 31 34 H 0.86201272730394 0.58333333333333 0.40477146799660 1.008 > 31 35 H 0.36201272730394 0.91666666666667 0.40477146799660 1.008 > 31 36 H 0.86201272730394 0.91666666666667 0.40477146799660 1.008 > 31 37 H 0.38798727269606 0.08333333333333 0.90477146799660 1.008 > 37 38 H 0.88798727269606 0.08333333333333 0.90477146799660 1.008 > 37 39 H 0.38798727269606 0.41666666666667 0.90477146799660 1.008 > 37 40 H 0.88798727269606 0.41666666666667 0.90477146799660 1.008 > 37 41 H 0.38798727269606 0.75000000000000 0.90477146799660 1.008 > 37 42 H 0.88798727269606 0.75000000000000 0.90477146799660 1.008 > 37 43 H 0.13798727269606 0.08333333333333 0.59522853200340 1.008 > 43 44 H 0.63798727269606 0.08333333333333 0.59522853200340 1.008 > 43 45 H 0.13798727269606 0.41666666666667 0.59522853200340 1.008 > 43 46 H 0.63798727269606 0.41666666666667 0.59522853200340 1.008 > 43 47 H 0.13798727269606 0.75000000000000 0.59522853200340 1.008 > 43 48 H 0.63798727269606 0.75000000000000 0.59522853200340 1.008 > 43 49 I 0.23195244571592 0.08333333333333 0.17746529209875 126.904 > 49 50 I 0.73195244571592 0.08333333333333 0.17746529209875 126.904 > 49 51 I 0.23195244571592 0.41666666666667 0.17746529209875 126.904 > 49 52 I 0.73195244571592 0.41666666666667 0.17746529209875 126.904 > 49 53 I 0.23195244571592 0.75000000000000 0.17746529209875 126.904 > 49 54 I 0.73195244571592 0.75000000000000 0.17746529209875 126.904 > 49 55 I 0.48195244571592 0.08333333333333 0.32253470790125 126.904 > 55 56 I 0.98195244571592 0.08333333333333 0.32253470790125 126.904 > 55 57 I 0.48195244571592 0.41666666666667 0.32253470790125 126.904 > 55 58 I 0.98195244571592 0.41666666666667 0.32253470790125 126.904 > 55 59 I 0.48195244571592 0.75000000000000 0.32253470790125 126.904 > 55 60 I 0.98195244571592 0.75000000000000 0.32253470790125 126.904 > 55 61 I 0.26804755428408 0.25000000000000 0.82253470790125 126.904 > 61 62 I 0.76804755428408 0.25000000000000 0.82253470790125 126.904 > 61 63 I 0.26804755428408 0.58333333333333 0.82253470790125 126.904 > 61 64 I 0.76804755428408 0.58333333333333 0.82253470790125 126.904 > 61 65 I 0.26804755428408 0.91666666666667 0.82253470790125 126.904 > 61 66 I 0.76804755428408 0.91666666666667 0.82253470790125 126.904 > 61 67 I 0.01804755428408 0.25000000000000 0.67746529209875 126.904 > 67 68 I 0.51804755428408 0.25000000000000 0.67746529209875 126.904 > 67 69 I 0.01804755428408 0.58333333333333 0.67746529209875 126.904 > 67 70 I 0.51804755428408 0.58333333333333 0.67746529209875 126.904 > 67 71 I 0.01804755428408 0.91666666666667 0.67746529209875 126.904 > 67 72 I 0.51804755428408 0.91666666666667 0.67746529209875 126.904 > 67 73 O 0.06761155165841 0.25000000000000 0.03373578441105 15.999 > 73 74 O 0.56761155165841 0.25000000000000 0.03373578441105 15.999 > 73 75 O 0.06761155165841 0.58333333333333 0.03373578441105 15.999 > 73 76 O 0.56761155165841 0.58333333333333 0.03373578441105 15.999 > 73 77 O 0.06761155165841 0.91666666666667 0.03373578441105 15.999 > 73 78 O 0.56761155165841 0.91666666666667 0.03373578441105 15.999 > 73 79 O 0.31761155165841 0.25000000000000 0.46626421558895 15.999 > 79 80 O 0.81761155165841 0.25000000000000 0.46626421558895 15.999 > 79 81 O 0.31761155165841 0.58333333333333 0.46626421558895 15.999 > 79 82 O 0.81761155165841 0.58333333333333 0.46626421558895 15.999 > 79 83 O 0.31761155165841 0.91666666666667 0.46626421558895 15.999 > 79 84 O 0.81761155165841 0.91666666666667 0.46626421558895 15.999 > 79 85 O 0.43238844834159 0.08333333333333 0.96626421558895 15.999 > 85 86 O 0.93238844834159 0.08333333333333 0.96626421558895 15.999 > 85 87 O 0.43238844834159 0.41666666666667 0.96626421558895 15.999 > 85 88 O 0.93238844834159 0.41666666666667 0.96626421558895 15.999 > 85 89 O 0.43238844834159 0.75000000000000 0.96626421558895 15.999 > 85 90 O 0.93238844834159 0.75000000000000 0.96626421558895 15.999 > 85 91 O 0.18238844834159 0.08333333333333 0.53373578441105 15.999 > 91 92 O 0.68238844834159 0.08333333333333 0.53373578441105 15.999 > 91 93 O 0.18238844834159 0.41666666666667 0.53373578441105 15.999 > 91 94 O 0.68238844834159 0.41666666666667 0.53373578441105 15.999 > 91 95 O 0.18238844834159 0.75000000000000 0.53373578441105 15.999 > 91 96 O 0.68238844834159 0.75000000000000 0.53373578441105 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7255987 0.0000000 0.0000000 0.0000000 3.9648345 0.0000000 0.0000000 0.0000000 3.6167596 -------------------------- Born effective charges -------------------------- 1 Ba 2.6420864 0.0000000 0.0295913 0.0000000 2.8984447 0.0000000 0.0444566 0.0000000 2.4503675 2 Ba 2.6420864 0.0000000 -0.0295913 0.0000000 2.8984447 0.0000000 -0.0444566 0.0000000 2.4503675 3 Ba 2.6420864 0.0000000 0.0295913 0.0000000 2.8984447 0.0000000 0.0444566 0.0000000 2.4503675 4 Ba 2.6420864 0.0000000 -0.0295913 0.0000000 2.8984447 0.0000000 -0.0444566 0.0000000 2.4503675 5 H 0.3615748 0.0000000 0.0217859 0.0000000 0.5898465 0.0000000 -0.0141358 0.0000000 0.2445361 6 H 0.3615748 0.0000000 -0.0217859 0.0000000 0.5898465 0.0000000 0.0141358 0.0000000 0.2445361 7 H 0.3615748 0.0000000 0.0217859 0.0000000 0.5898465 0.0000000 -0.0141358 0.0000000 0.2445361 8 H 0.3615748 0.0000000 -0.0217859 0.0000000 0.5898465 0.0000000 0.0141358 0.0000000 0.2445361 9 I -1.1872069 0.0000000 0.1030672 0.0000000 -1.3946640 0.0000000 0.0994100 0.0000000 -1.2177548 10 I -1.1872069 0.0000000 -0.1030672 0.0000000 -1.3946640 0.0000000 -0.0994100 0.0000000 -1.2177548 11 I -1.1872069 0.0000000 0.1030672 0.0000000 -1.3946640 0.0000000 0.0994100 0.0000000 -1.2177548 12 I -1.1872069 0.0000000 -0.1030672 0.0000000 -1.3946640 0.0000000 -0.0994100 0.0000000 -1.2177548 13 O -1.8164543 0.0000000 0.2472743 0.0000000 -2.0936272 0.0000000 0.2974894 0.0000000 -1.4771488 14 O -1.8164543 0.0000000 -0.2472743 0.0000000 -2.0936272 0.0000000 -0.2974894 0.0000000 -1.4771488 15 O -1.8164543 0.0000000 0.2472743 0.0000000 -2.0936272 0.0000000 0.2974894 0.0000000 -1.4771488 16 O -1.8164543 0.0000000 -0.2472743 0.0000000 -2.0936272 0.0000000 -0.2974894 0.0000000 -1.4771488 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) 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 21:11:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:11:41]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.880099059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.453398710000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.153107409999999 Atomic positions (fractional): 1 Ba 0.31236464819141 0.75000000000000 0.41547938858831 137.327 2 Ba 0.81236464819141 0.75000000000000 0.08452061141169 137.327 3 Ba 0.68763535180859 0.25000000000000 0.58452061141169 137.327 4 Ba 0.18763535180859 0.25000000000000 0.91547938858831 137.327 5 H 0.22402545460787 0.75000000000000 0.09522853200341 1.008 6 H 0.72402545460787 0.75000000000000 0.40477146799660 1.008 7 H 0.77597454539213 0.25000000000000 0.90477146799660 1.008 8 H 0.27597454539213 0.25000000000000 0.59522853200340 1.008 9 I 0.46390489143184 0.25000000000000 0.17746529209875 126.904 10 I 0.96390489143184 0.25000000000000 0.32253470790125 126.904 11 I 0.53609510856816 0.75000000000000 0.82253470790125 126.904 12 I 0.03609510856816 0.75000000000000 0.67746529209875 126.904 13 O 0.13522310331682 0.75000000000000 0.03373578441105 15.999 14 O 0.63522310331682 0.75000000000000 0.46626421558895 15.999 15 O 0.86477689668318 0.25000000000000 0.96626421558895 15.999 16 O 0.36477689668318 0.25000000000000 0.53373578441105 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.760198119999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.360196130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.153107409999999 Atomic positions (fractional): 1 Ba 0.15618232409571 0.25000000000000 0.41547938858831 137.327 > 1 2 Ba 0.65618232409570 0.25000000000000 0.41547938858831 137.327 > 1 3 Ba 0.15618232409571 0.58333333333333 0.41547938858831 137.327 > 1 4 Ba 0.65618232409570 0.58333333333333 0.41547938858831 137.327 > 1 5 Ba 0.15618232409571 0.91666666666667 0.41547938858831 137.327 > 1 6 Ba 0.65618232409570 0.91666666666667 0.41547938858831 137.327 > 1 7 Ba 0.40618232409570 0.25000000000000 0.08452061141169 137.327 > 7 8 Ba 0.90618232409570 0.25000000000000 0.08452061141169 137.327 > 7 9 Ba 0.40618232409570 0.58333333333333 0.08452061141169 137.327 > 7 10 Ba 0.90618232409570 0.58333333333333 0.08452061141169 137.327 > 7 11 Ba 0.40618232409570 0.91666666666667 0.08452061141169 137.327 > 7 12 Ba 0.90618232409570 0.91666666666667 0.08452061141169 137.327 > 7 13 Ba 0.34381767590430 0.08333333333333 0.58452061141169 137.327 > 13 14 Ba 0.84381767590430 0.08333333333333 0.58452061141169 137.327 > 13 15 Ba 0.34381767590430 0.41666666666667 0.58452061141169 137.327 > 13 16 Ba 0.84381767590430 0.41666666666667 0.58452061141169 137.327 > 13 17 Ba 0.34381767590430 0.75000000000000 0.58452061141169 137.327 > 13 18 Ba 0.84381767590430 0.75000000000000 0.58452061141169 137.327 > 13 19 Ba 0.09381767590430 0.08333333333333 0.91547938858831 137.327 > 19 20 Ba 0.59381767590430 0.08333333333333 0.91547938858831 137.327 > 19 21 Ba 0.09381767590430 0.41666666666667 0.91547938858831 137.327 > 19 22 Ba 0.59381767590430 0.41666666666667 0.91547938858831 137.327 > 19 23 Ba 0.09381767590430 0.75000000000000 0.91547938858831 137.327 > 19 24 Ba 0.59381767590430 0.75000000000000 0.91547938858831 137.327 > 19 25 H 0.11201272730394 0.25000000000000 0.09522853200341 1.008 > 25 26 H 0.61201272730394 0.25000000000000 0.09522853200341 1.008 > 25 27 H 0.11201272730394 0.58333333333333 0.09522853200341 1.008 > 25 28 H 0.61201272730394 0.58333333333333 0.09522853200341 1.008 > 25 29 H 0.11201272730394 0.91666666666667 0.09522853200341 1.008 > 25 30 H 0.61201272730394 0.91666666666667 0.09522853200341 1.008 > 25 31 H 0.36201272730394 0.25000000000000 0.40477146799660 1.008 > 31 32 H 0.86201272730394 0.25000000000000 0.40477146799660 1.008 > 31 33 H 0.36201272730394 0.58333333333333 0.40477146799660 1.008 > 31 34 H 0.86201272730394 0.58333333333333 0.40477146799660 1.008 > 31 35 H 0.36201272730394 0.91666666666667 0.40477146799660 1.008 > 31 36 H 0.86201272730394 0.91666666666667 0.40477146799660 1.008 > 31 37 H 0.38798727269606 0.08333333333333 0.90477146799660 1.008 > 37 38 H 0.88798727269606 0.08333333333333 0.90477146799660 1.008 > 37 39 H 0.38798727269606 0.41666666666667 0.90477146799660 1.008 > 37 40 H 0.88798727269606 0.41666666666667 0.90477146799660 1.008 > 37 41 H 0.38798727269606 0.75000000000000 0.90477146799660 1.008 > 37 42 H 0.88798727269606 0.75000000000000 0.90477146799660 1.008 > 37 43 H 0.13798727269606 0.08333333333333 0.59522853200340 1.008 > 43 44 H 0.63798727269606 0.08333333333333 0.59522853200340 1.008 > 43 45 H 0.13798727269606 0.41666666666667 0.59522853200340 1.008 > 43 46 H 0.63798727269606 0.41666666666667 0.59522853200340 1.008 > 43 47 H 0.13798727269606 0.75000000000000 0.59522853200340 1.008 > 43 48 H 0.63798727269606 0.75000000000000 0.59522853200340 1.008 > 43 49 I 0.23195244571592 0.08333333333333 0.17746529209875 126.904 > 49 50 I 0.73195244571592 0.08333333333333 0.17746529209875 126.904 > 49 51 I 0.23195244571592 0.41666666666667 0.17746529209875 126.904 > 49 52 I 0.73195244571592 0.41666666666667 0.17746529209875 126.904 > 49 53 I 0.23195244571592 0.75000000000000 0.17746529209875 126.904 > 49 54 I 0.73195244571592 0.75000000000000 0.17746529209875 126.904 > 49 55 I 0.48195244571592 0.08333333333333 0.32253470790125 126.904 > 55 56 I 0.98195244571592 0.08333333333333 0.32253470790125 126.904 > 55 57 I 0.48195244571592 0.41666666666667 0.32253470790125 126.904 > 55 58 I 0.98195244571592 0.41666666666667 0.32253470790125 126.904 > 55 59 I 0.48195244571592 0.75000000000000 0.32253470790125 126.904 > 55 60 I 0.98195244571592 0.75000000000000 0.32253470790125 126.904 > 55 61 I 0.26804755428408 0.25000000000000 0.82253470790125 126.904 > 61 62 I 0.76804755428408 0.25000000000000 0.82253470790125 126.904 > 61 63 I 0.26804755428408 0.58333333333333 0.82253470790125 126.904 > 61 64 I 0.76804755428408 0.58333333333333 0.82253470790125 126.904 > 61 65 I 0.26804755428408 0.91666666666667 0.82253470790125 126.904 > 61 66 I 0.76804755428408 0.91666666666667 0.82253470790125 126.904 > 61 67 I 0.01804755428408 0.25000000000000 0.67746529209875 126.904 > 67 68 I 0.51804755428408 0.25000000000000 0.67746529209875 126.904 > 67 69 I 0.01804755428408 0.58333333333333 0.67746529209875 126.904 > 67 70 I 0.51804755428408 0.58333333333333 0.67746529209875 126.904 > 67 71 I 0.01804755428408 0.91666666666667 0.67746529209875 126.904 > 67 72 I 0.51804755428408 0.91666666666667 0.67746529209875 126.904 > 67 73 O 0.06761155165841 0.25000000000000 0.03373578441105 15.999 > 73 74 O 0.56761155165841 0.25000000000000 0.03373578441105 15.999 > 73 75 O 0.06761155165841 0.58333333333333 0.03373578441105 15.999 > 73 76 O 0.56761155165841 0.58333333333333 0.03373578441105 15.999 > 73 77 O 0.06761155165841 0.91666666666667 0.03373578441105 15.999 > 73 78 O 0.56761155165841 0.91666666666667 0.03373578441105 15.999 > 73 79 O 0.31761155165841 0.25000000000000 0.46626421558895 15.999 > 79 80 O 0.81761155165841 0.25000000000000 0.46626421558895 15.999 > 79 81 O 0.31761155165841 0.58333333333333 0.46626421558895 15.999 > 79 82 O 0.81761155165841 0.58333333333333 0.46626421558895 15.999 > 79 83 O 0.31761155165841 0.91666666666667 0.46626421558895 15.999 > 79 84 O 0.81761155165841 0.91666666666667 0.46626421558895 15.999 > 79 85 O 0.43238844834159 0.08333333333333 0.96626421558895 15.999 > 85 86 O 0.93238844834159 0.08333333333333 0.96626421558895 15.999 > 85 87 O 0.43238844834159 0.41666666666667 0.96626421558895 15.999 > 85 88 O 0.93238844834159 0.41666666666667 0.96626421558895 15.999 > 85 89 O 0.43238844834159 0.75000000000000 0.96626421558895 15.999 > 85 90 O 0.93238844834159 0.75000000000000 0.96626421558895 15.999 > 85 91 O 0.18238844834159 0.08333333333333 0.53373578441105 15.999 > 91 92 O 0.68238844834159 0.08333333333333 0.53373578441105 15.999 > 91 93 O 0.18238844834159 0.41666666666667 0.53373578441105 15.999 > 91 94 O 0.68238844834159 0.41666666666667 0.53373578441105 15.999 > 91 95 O 0.18238844834159 0.75000000000000 0.53373578441105 15.999 > 91 96 O 0.68238844834159 0.75000000000000 0.53373578441105 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7255987 0.0000000 0.0000000 0.0000000 3.9648345 0.0000000 0.0000000 0.0000000 3.6167596 -------------------------- Born effective charges -------------------------- 1 Ba 2.6420864 0.0000000 0.0295913 0.0000000 2.8984447 0.0000000 0.0444566 0.0000000 2.4503675 2 Ba 2.6420864 0.0000000 -0.0295913 0.0000000 2.8984447 0.0000000 -0.0444566 0.0000000 2.4503675 3 Ba 2.6420864 0.0000000 0.0295913 0.0000000 2.8984447 0.0000000 0.0444566 0.0000000 2.4503675 4 Ba 2.6420864 0.0000000 -0.0295913 0.0000000 2.8984447 0.0000000 -0.0444566 0.0000000 2.4503675 5 H 0.3615748 0.0000000 0.0217859 0.0000000 0.5898465 0.0000000 -0.0141358 0.0000000 0.2445361 6 H 0.3615748 0.0000000 -0.0217859 0.0000000 0.5898465 0.0000000 0.0141358 0.0000000 0.2445361 7 H 0.3615748 0.0000000 0.0217859 0.0000000 0.5898465 0.0000000 -0.0141358 0.0000000 0.2445361 8 H 0.3615748 0.0000000 -0.0217859 0.0000000 0.5898465 0.0000000 0.0141358 0.0000000 0.2445361 9 I -1.1872069 0.0000000 0.1030672 0.0000000 -1.3946640 0.0000000 0.0994100 0.0000000 -1.2177548 10 I -1.1872069 0.0000000 -0.1030672 0.0000000 -1.3946640 0.0000000 -0.0994100 0.0000000 -1.2177548 11 I -1.1872069 0.0000000 0.1030672 0.0000000 -1.3946640 0.0000000 0.0994100 0.0000000 -1.2177548 12 I -1.1872069 0.0000000 -0.1030672 0.0000000 -1.3946640 0.0000000 -0.0994100 0.0000000 -1.2177548 13 O -1.8164543 0.0000000 0.2472743 0.0000000 -2.0936272 0.0000000 0.2974894 0.0000000 -1.4771488 14 O -1.8164543 0.0000000 -0.2472743 0.0000000 -2.0936272 0.0000000 -0.2974894 0.0000000 -1.4771488 15 O -1.8164543 0.0000000 0.2472743 0.0000000 -2.0936272 0.0000000 0.2974894 0.0000000 -1.4771488 16 O -1.8164543 0.0000000 -0.2472743 0.0000000 -2.0936272 0.0000000 -0.2974894 0.0000000 -1.4771488 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 11 4 ] 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: 0.57, Number of G-points: 301, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 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 1.057 ( 0.000 0.000 0.000) 0.000 1.076 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.189 ( 0.000 0.000 0.000) 0.000 1.291 ( 0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 2.009 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.404 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.522 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 6.779 ( 0.000 0.000 0.000) 0.000 6.811 ( 0.000 0.000 0.000) 0.000 7.152 ( 0.000 0.000 0.000) 0.000 7.518 ( 0.000 0.000 0.000) 0.000 7.823 ( 0.000 0.000 0.000) 0.000 7.825 ( 0.000 0.000 0.000) 0.000 8.146 ( 0.000 0.000 0.000) 0.000 8.168 ( 0.000 0.000 0.000) 0.000 8.201 ( 0.000 0.000 0.000) 0.000 8.214 ( 0.000 0.000 0.000) 0.000 8.562 ( 0.000 0.000 0.000) 0.000 8.926 ( 0.000 0.000 0.000) 0.000 13.915 ( 0.000 0.000 0.000) 0.000 14.079 ( 0.000 0.000 0.000) 0.000 14.087 ( 0.000 0.000 0.000) 0.000 14.304 ( 0.000 0.000 0.000) 0.000 15.684 ( 0.000 0.000 0.000) 0.000 15.792 ( 0.000 0.000 0.000) 0.000 15.918 ( 0.000 0.000 0.000) 0.000 16.649 ( 0.000 0.000 0.000) 0.000 109.232 ( 0.000 0.000 0.000) 0.000 109.268 ( 0.000 0.000 0.000) 0.000 109.276 ( 0.000 0.000 0.000) 0.000 109.284 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.251 ( 11.705 0.000 0.000) 11.705 0.311 ( 14.376 0.000 0.000) 14.376 0.614 ( 28.132 0.000 0.000) 28.132 1.013 ( -2.873 0.000 0.000) 2.873 1.026 ( -5.226 0.000 0.000) 5.226 1.045 ( -2.926 0.000 0.000) 2.926 1.190 ( 0.113 0.000 0.000) 0.113 1.272 ( -1.406 0.000 0.000) 1.406 1.414 ( 4.285 0.000 0.000) 4.285 1.515 ( -5.422 0.000 0.000) 5.422 1.723 ( -1.418 0.000 0.000) 1.418 1.806 ( -4.384 0.000 0.000) 4.384 1.871 ( 2.604 0.000 0.000) 2.604 1.931 ( 7.090 0.000 0.000) 7.090 1.961 ( -0.441 0.000 0.000) 0.441 2.306 ( 0.666 0.000 0.000) 0.666 2.330 ( -6.854 0.000 0.000) 6.854 2.339 ( 0.587 0.000 0.000) 0.587 2.360 ( 0.080 0.000 0.000) 0.080 2.401 ( -0.356 0.000 0.000) 0.356 2.502 ( -1.584 0.000 0.000) 1.584 2.756 ( -4.704 0.000 0.000) 4.704 3.494 ( 3.141 0.000 0.000) 3.141 3.571 ( 1.508 0.000 0.000) 1.508 6.798 ( 1.696 0.000 0.000) 1.696 6.816 ( 0.474 0.000 0.000) 0.474 7.173 ( 1.943 0.000 0.000) 1.943 7.692 ( -5.086 0.000 0.000) 5.086 7.824 ( 0.048 0.000 0.000) 0.048 7.825 ( 0.022 0.000 0.000) 0.022 8.150 ( 0.293 0.000 0.000) 0.293 8.167 ( -0.108 0.000 0.000) 0.108 8.200 ( -0.033 0.000 0.000) 0.033 8.212 ( -0.188 0.000 0.000) 0.188 8.635 ( 6.576 0.000 0.000) 6.576 9.591 ( -8.458 0.000 0.000) 8.458 13.928 ( 1.244 0.000 0.000) 1.244 14.078 ( -0.862 0.000 0.000) 0.862 14.105 ( 2.365 0.000 0.000) 2.365 14.300 ( -0.466 0.000 0.000) 0.466 15.792 ( 0.040 0.000 0.000) 0.040 15.905 ( -1.226 0.000 0.000) 1.226 16.188 ( 2.319 0.000 0.000) 2.319 16.609 ( -3.680 0.000 0.000) 3.680 109.237 ( 0.463 0.000 0.000) 0.463 109.265 ( -0.183 0.000 0.000) 0.183 109.288 ( 0.268 0.000 0.000) 0.268 109.330 ( -0.617 0.000 0.000) 0.617 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 10.896 0.000 0.000) 10.896 0.596 ( 12.063 0.000 0.000) 12.063 0.889 ( -7.598 0.000 0.000) 7.598 0.950 ( -5.549 0.000 0.000) 5.549 0.998 ( 2.510 0.000 0.000) 2.510 1.155 ( 18.756 0.000 0.000) 18.756 1.195 ( 0.441 0.000 0.000) 0.441 1.239 ( -1.576 0.000 0.000) 1.576 1.398 ( -2.405 0.000 0.000) 2.405 1.512 ( 4.687 0.000 0.000) 4.687 1.678 ( -2.826 0.000 0.000) 2.826 1.718 ( -2.648 0.000 0.000) 2.648 1.792 ( -5.170 0.000 0.000) 5.170 2.043 ( -6.107 0.000 0.000) 6.107 2.088 ( 6.951 0.000 0.000) 6.951 2.151 ( -0.412 0.000 0.000) 0.412 2.326 ( 1.014 0.000 0.000) 1.014 2.355 ( 0.883 0.000 0.000) 0.883 2.363 ( 0.250 0.000 0.000) 0.250 2.390 ( -0.647 0.000 0.000) 0.647 2.463 ( -1.890 0.000 0.000) 1.890 2.624 ( -7.455 0.000 0.000) 7.455 3.565 ( 3.065 0.000 0.000) 3.065 3.604 ( 1.205 0.000 0.000) 1.205 6.831 ( 0.917 0.000 0.000) 0.917 6.837 ( 1.479 0.000 0.000) 1.479 7.239 ( 4.584 0.000 0.000) 4.584 7.548 ( -8.106 0.000 0.000) 8.106 7.825 ( 0.060 0.000 0.000) 0.060 7.826 ( 0.014 0.000 0.000) 0.014 8.156 ( 0.310 0.000 0.000) 0.310 8.164 ( -0.109 0.000 0.000) 0.109 8.200 ( 0.031 0.000 0.000) 0.031 8.207 ( -0.254 0.000 0.000) 0.254 8.823 ( 10.792 0.000 0.000) 10.792 9.357 ( -12.868 0.000 0.000) 12.868 13.965 ( 2.079 0.000 0.000) 2.079 14.052 ( -1.637 0.000 0.000) 1.637 14.169 ( 3.320 0.000 0.000) 3.320 14.280 ( -1.482 0.000 0.000) 1.482 15.799 ( 0.764 0.000 0.000) 0.764 15.869 ( -2.032 0.000 0.000) 2.032 16.261 ( 4.547 0.000 0.000) 4.547 16.504 ( -5.878 0.000 0.000) 5.878 109.249 ( 0.617 0.000 0.000) 0.617 109.262 ( -0.045 0.000 0.000) 0.045 109.292 ( 0.178 0.000 0.000) 0.178 109.313 ( -0.827 0.000 0.000) 0.827 ======================= Grid point 3 (4/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( -9.467 0.000 0.000) 9.467 0.708 ( 9.467 0.000 0.000) 9.467 0.806 ( -8.020 0.000 0.000) 8.020 0.806 ( 8.020 0.000 0.000) 8.020 1.127 ( -8.664 0.000 0.000) 8.664 1.127 ( 8.664 0.000 0.000) 8.664 1.211 ( -1.044 0.000 0.000) 1.044 1.211 ( 1.044 0.000 0.000) 1.044 1.605 ( -4.010 0.000 0.000) 4.010 1.605 ( 4.010 0.000 0.000) 4.010 1.697 ( -12.764 0.000 0.000) 12.764 1.697 ( 12.764 0.000 0.000) 12.764 1.723 ( -9.012 0.000 0.000) 9.012 1.723 ( 9.012 0.000 0.000) 9.012 2.192 ( -1.916 0.000 0.000) 1.916 2.192 ( 1.916 0.000 0.000) 1.916 2.367 ( -0.770 0.000 0.000) 0.770 2.367 ( 0.770 0.000 0.000) 0.770 2.374 ( -0.854 0.000 0.000) 0.854 2.374 ( 0.854 0.000 0.000) 0.854 2.470 ( -5.126 0.000 0.000) 5.126 2.470 ( 5.126 0.000 0.000) 5.126 3.609 ( -0.881 0.000 0.000) 0.881 3.609 ( 0.881 0.000 0.000) 0.881 6.848 ( -0.386 0.000 0.000) 0.386 6.848 ( 0.386 0.000 0.000) 0.386 7.373 ( -7.811 0.000 0.000) 7.811 7.373 ( 7.811 0.000 0.000) 7.811 7.826 ( -0.027 0.000 0.000) 0.027 7.826 ( 0.027 0.000 0.000) 0.027 8.162 ( -0.171 0.000 0.000) 0.171 8.162 ( 0.171 0.000 0.000) 0.171 8.202 ( -0.169 0.000 0.000) 0.169 8.202 ( 0.169 0.000 0.000) 0.169 9.077 ( -12.982 0.000 0.000) 12.982 9.077 ( 12.982 0.000 0.000) 12.982 14.011 ( -2.157 0.000 0.000) 2.157 14.011 ( 2.157 0.000 0.000) 2.157 14.235 ( -2.751 0.000 0.000) 2.751 14.235 ( 2.751 0.000 0.000) 2.751 15.826 ( -1.794 0.000 0.000) 1.794 15.826 ( 1.794 0.000 0.000) 1.794 16.375 ( -6.011 0.000 0.000) 6.011 16.375 ( 6.011 0.000 0.000) 6.011 109.260 ( -0.316 0.000 0.000) 0.316 109.260 ( 0.316 0.000 0.000) 0.316 109.299 ( -0.495 0.000 0.000) 0.495 109.299 ( 0.495 0.000 0.000) 0.495 ======================= Grid point 7 (5/72) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 0.000 13.435 0.000) 13.435 0.235 ( 0.000 11.753 0.000) 11.753 0.636 ( 0.000 30.540 0.000) 30.540 1.075 ( 0.000 -0.130 0.000) 0.130 1.080 ( 0.000 2.688 0.000) 2.688 1.147 ( 0.000 4.901 0.000) 4.901 1.270 ( 0.000 6.189 0.000) 6.189 1.352 ( 0.000 5.625 0.000) 5.625 1.428 ( 0.000 6.264 0.000) 6.264 1.593 ( 0.000 0.388 0.000) 0.388 1.772 ( 0.000 -0.716 0.000) 0.716 1.843 ( 0.000 -1.243 0.000) 1.243 1.845 ( 0.000 4.197 0.000) 4.197 1.981 ( 0.000 -2.292 0.000) 2.292 2.258 ( 0.000 -2.502 0.000) 2.502 2.285 ( 0.000 -2.410 0.000) 2.410 2.302 ( 0.000 -2.068 0.000) 2.068 2.340 ( 0.000 -1.819 0.000) 1.819 2.464 ( 0.000 -0.362 0.000) 0.362 2.475 ( 0.000 -4.177 0.000) 4.177 2.534 ( 0.000 10.833 0.000) 10.833 2.566 ( 0.000 13.828 0.000) 13.828 3.435 ( 0.000 -1.958 0.000) 1.958 3.520 ( 0.000 -2.981 0.000) 2.981 6.759 ( 0.000 -1.798 0.000) 1.798 6.791 ( 0.000 -1.840 0.000) 1.840 7.136 ( 0.000 -1.546 0.000) 1.546 7.428 ( 0.000 -7.682 0.000) 7.682 7.812 ( 0.000 -1.489 0.000) 1.489 8.031 ( 0.000 -12.956 0.000) 12.956 8.082 ( 0.000 -5.672 0.000) 5.672 8.146 ( 0.000 -7.235 0.000) 7.235 8.299 ( 0.000 12.233 0.000) 12.233 8.748 ( 0.000 13.088 0.000) 13.088 8.837 ( 0.000 6.012 0.000) 6.012 8.928 ( 0.000 2.033 0.000) 2.033 14.143 ( 0.000 5.039 0.000) 5.039 14.276 ( 0.000 18.119 0.000) 18.119 14.366 ( 0.000 5.790 0.000) 5.790 15.710 ( 0.000 2.451 0.000) 2.451 15.789 ( 0.000 -0.128 0.000) 0.128 15.899 ( 0.000 -1.797 0.000) 1.797 15.956 ( 0.000 1.063 0.000) 1.063 16.592 ( 0.000 -5.444 0.000) 5.444 109.228 ( 0.000 -0.308 0.000) 0.308 109.262 ( 0.000 -0.555 0.000) 0.555 109.269 ( 0.000 -0.683 0.000) 0.683 109.277 ( 0.000 -0.651 0.000) 0.651 ======================= Grid point 8 (6/72) ======================= q-point: ( 0.17 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 10.409 5.979 0.000) 12.004 0.498 ( 13.057 10.093 0.000) 16.504 0.779 ( 14.615 19.952 0.000) 24.732 0.998 ( -4.104 2.632 0.000) 4.875 1.038 ( -3.225 -0.000 0.000) 3.225 1.178 ( -0.595 9.705 0.000) 9.723 1.293 ( 1.808 6.350 0.000) 6.602 1.335 ( -1.315 5.837 0.000) 5.983 1.456 ( 3.250 3.858 0.000) 5.045 1.510 ( -5.484 0.467 0.000) 5.504 1.797 ( -3.855 -0.582 0.000) 3.899 1.865 ( -1.763 -1.082 0.000) 2.069 1.875 ( 5.703 1.427 0.000) 5.879 1.959 ( 1.466 0.546 0.000) 1.565 2.007 ( -10.998 11.323 0.000) 15.785 2.241 ( -3.618 -3.106 0.000) 4.768 2.292 ( 0.355 -1.821 0.000) 1.855 2.338 ( -0.422 -2.111 0.000) 2.153 2.432 ( -0.747 -1.111 0.000) 1.339 2.463 ( -0.975 -3.281 0.000) 3.423 2.520 ( -0.972 12.040 0.000) 12.079 2.706 ( 1.923 3.382 0.000) 3.891 3.462 ( 2.468 -2.529 0.000) 3.533 3.534 ( 1.150 -3.346 0.000) 3.538 6.776 ( 1.485 -2.031 0.000) 2.516 6.795 ( 0.431 -1.861 0.000) 1.910 7.154 ( 1.711 -1.778 0.000) 2.467 7.451 ( 0.788 -10.392 0.000) 10.421 7.805 ( -0.589 -1.942 0.000) 2.029 7.967 ( -8.160 -2.495 0.000) 8.532 8.038 ( 0.691 -12.701 0.000) 12.720 8.142 ( -0.752 -6.936 0.000) 6.976 8.303 ( 0.341 12.426 0.000) 12.431 8.456 ( -9.153 21.636 0.000) 23.493 8.805 ( 5.161 12.362 0.000) 13.396 9.310 ( 7.909 -12.720 0.000) 14.979 14.141 ( -0.288 5.676 0.000) 5.683 14.267 ( -1.240 16.846 0.000) 16.892 14.360 ( -0.490 5.624 0.000) 5.645 14.757 ( -37.321 39.064 0.000) 54.027 15.797 ( 0.133 0.568 0.000) 0.583 15.887 ( -1.135 -1.719 0.000) 2.060 16.188 ( 4.922 -0.042 0.000) 4.922 16.559 ( -3.034 -4.756 0.000) 5.641 109.233 ( 0.438 -0.336 0.000) 0.552 109.258 ( -0.205 -0.585 0.000) 0.620 109.281 ( 0.219 -0.695 0.000) 0.728 109.292 ( 0.801 -2.174 0.000) 2.317 ======================= Grid point 9 (7/72) ======================= q-point: ( 0.33 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 9.719 1.093 0.000) 9.781 0.700 ( 7.589 14.857 0.000) 16.684 0.940 ( -4.785 -0.895 0.000) 4.868 0.951 ( -0.635 5.206 0.000) 5.245 1.123 ( -2.946 11.592 0.000) 11.960 1.126 ( 10.045 4.044 0.000) 10.829 1.313 ( -0.588 6.430 0.000) 6.457 1.374 ( 8.278 3.387 0.000) 8.944 1.394 ( -4.142 7.160 0.000) 8.272 1.552 ( 5.076 3.466 0.000) 6.146 1.714 ( -2.923 0.101 0.000) 2.925 1.773 ( -4.658 -2.021 0.000) 5.078 1.796 ( -5.937 9.807 0.000) 11.464 1.978 ( -5.860 -4.200 0.000) 7.210 2.058 ( 6.502 -2.279 0.000) 6.890 2.154 ( -0.845 0.496 0.000) 0.980 2.308 ( 1.217 -1.663 0.000) 2.060 2.334 ( 0.195 -2.974 0.000) 2.980 2.412 ( -1.283 -1.685 0.000) 2.118 2.431 ( -2.152 -2.792 0.000) 3.526 2.516 ( 1.017 13.195 0.000) 13.234 2.666 ( -4.260 7.721 0.000) 8.818 3.522 ( 2.667 -3.693 0.000) 4.555 3.559 ( 0.884 -4.013 0.000) 4.109 6.809 ( 0.815 -2.033 0.000) 2.190 6.810 ( 1.365 -2.480 0.000) 2.831 7.211 ( 3.807 -2.605 0.000) 4.613 7.422 ( -3.681 -9.036 0.000) 9.757 7.791 ( -0.580 -2.802 0.000) 2.861 7.831 ( -4.023 -1.417 0.000) 4.266 8.058 ( 1.147 -11.723 0.000) 11.779 8.118 ( -1.450 -8.217 0.000) 8.344 8.314 ( 0.656 13.002 0.000) 13.019 8.360 ( -2.092 16.753 0.000) 16.883 8.952 ( 8.330 9.976 0.000) 12.997 9.306 ( -5.690 -2.897 0.000) 6.385 14.131 ( -0.593 7.236 0.000) 7.260 14.191 ( -5.174 16.593 0.000) 17.381 14.350 ( -0.386 6.453 0.000) 6.464 14.377 ( -4.432 19.252 0.000) 19.756 15.802 ( 0.480 0.354 0.000) 0.596 15.855 ( -1.723 -1.323 0.000) 2.172 16.272 ( 3.975 0.784 0.000) 4.052 16.473 ( -4.823 -2.985 0.000) 5.672 109.245 ( 0.579 -0.404 0.000) 0.705 109.256 ( -0.030 -0.611 0.000) 0.612 109.283 ( 0.053 -0.848 0.000) 0.849 109.294 ( -0.374 -1.650 0.000) 1.692 ======================= Grid point 10 (8/72) ======================= q-point: (-0.50 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -4.699 1.700 0.000) 4.997 0.761 ( 4.699 1.700 0.000) 4.997 0.901 ( -3.659 10.238 0.000) 10.872 0.901 ( 3.659 10.238 0.000) 10.872 1.139 ( -3.847 3.504 0.000) 5.204 1.139 ( 3.847 3.504 0.000) 5.204 1.318 ( -1.424 7.803 0.000) 7.932 1.318 ( 1.424 7.803 0.000) 7.932 1.634 ( -1.610 1.677 0.000) 2.325 1.634 ( 1.610 1.677 0.000) 2.325 1.711 ( -0.087 2.349 0.000) 2.351 1.711 ( 0.087 2.349 0.000) 2.351 1.733 ( -10.963 1.491 0.000) 11.064 1.733 ( 10.963 1.491 0.000) 11.064 2.153 ( -1.883 -2.746 0.000) 3.330 2.153 ( 1.883 -2.746 0.000) 3.330 2.341 ( -0.696 -2.099 0.000) 2.211 2.341 ( 0.696 -2.099 0.000) 2.211 2.390 ( -0.480 -2.552 0.000) 2.596 2.390 ( 0.480 -2.552 0.000) 2.596 2.570 ( -4.022 11.986 0.000) 12.643 2.570 ( 4.022 11.986 0.000) 12.643 3.561 ( -0.856 -4.248 0.000) 4.333 3.561 ( 0.856 -4.248 0.000) 4.333 6.822 ( -0.190 -2.392 0.000) 2.399 6.822 ( 0.190 -2.392 0.000) 2.399 7.315 ( -5.683 -5.058 0.000) 7.608 7.315 ( 5.683 -5.058 0.000) 7.608 7.788 ( -0.546 -2.887 0.000) 2.939 7.788 ( 0.546 -2.887 0.000) 2.939 8.086 ( -1.469 -10.080 0.000) 10.186 8.086 ( 1.469 -10.080 0.000) 10.186 8.331 ( -0.993 14.206 0.000) 14.241 8.331 ( 0.993 14.206 0.000) 14.241 9.140 ( -8.996 5.268 0.000) 10.425 9.140 ( 8.996 5.268 0.000) 10.425 14.128 ( -0.850 10.490 0.000) 10.525 14.128 ( 0.850 10.490 0.000) 10.525 14.347 ( -0.145 10.144 0.000) 10.145 14.347 ( 0.145 10.144 0.000) 10.145 15.821 ( -1.315 -0.495 0.000) 1.405 15.821 ( 1.315 -0.495 0.000) 1.405 16.367 ( -4.931 -0.840 0.000) 5.003 16.367 ( 4.931 -0.840 0.000) 5.003 109.254 ( -0.251 -0.512 0.000) 0.570 109.254 ( 0.251 -0.512 0.000) 0.570 109.286 ( -0.266 -1.180 0.000) 1.209 109.286 ( 0.266 -1.180 0.000) 1.209 ======================= Grid point 14 (9/72) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 0.000 12.293 0.000) 12.293 0.535 ( 0.000 15.644 0.000) 15.644 1.069 ( 0.000 -0.399 0.000) 0.399 1.181 ( 0.000 7.179 0.000) 7.179 1.229 ( 0.000 26.879 0.000) 26.879 1.253 ( 0.000 4.947 0.000) 4.947 1.350 ( 0.000 0.300 0.000) 0.300 1.499 ( 0.000 8.165 0.000) 8.165 1.582 ( 0.000 8.165 0.000) 8.165 1.606 ( 0.000 0.911 0.000) 0.911 1.804 ( 0.000 4.140 0.000) 4.140 1.836 ( 0.000 1.249 0.000) 1.249 1.869 ( 0.000 -4.202 0.000) 4.202 2.013 ( 0.000 7.150 0.000) 7.150 2.194 ( 0.000 -3.647 0.000) 3.647 2.223 ( 0.000 -3.475 0.000) 3.475 2.252 ( 0.000 -2.734 0.000) 2.734 2.285 ( 0.000 -3.588 0.000) 3.588 2.378 ( 0.000 -4.599 0.000) 4.599 2.453 ( 0.000 -0.773 0.000) 0.773 2.809 ( 0.000 15.150 0.000) 15.150 2.902 ( 0.000 17.730 0.000) 17.730 3.388 ( 0.000 -2.227 0.000) 2.227 3.447 ( 0.000 -3.749 0.000) 3.749 6.716 ( 0.000 -2.141 0.000) 2.141 6.744 ( 0.000 -2.604 0.000) 2.604 7.094 ( 0.000 -2.420 0.000) 2.420 7.254 ( 0.000 -8.580 0.000) 8.580 7.758 ( 0.000 -3.658 0.000) 3.658 7.764 ( 0.000 -12.577 0.000) 12.577 7.885 ( 0.000 -16.657 0.000) 16.657 7.941 ( 0.000 -7.636 0.000) 7.636 8.612 ( 0.000 16.845 0.000) 16.845 8.984 ( 0.000 7.843 0.000) 7.843 9.011 ( 0.000 12.007 0.000) 12.007 9.041 ( 0.000 8.084 0.000) 8.084 14.268 ( 0.000 6.593 0.000) 6.593 14.517 ( 0.000 8.239 0.000) 8.239 14.743 ( 0.000 25.556 0.000) 25.556 15.781 ( 0.000 4.351 0.000) 4.351 15.795 ( 0.000 0.916 0.000) 0.916 15.847 ( 0.000 -3.181 0.000) 3.181 15.981 ( 0.000 1.281 0.000) 1.281 16.436 ( 0.000 -9.605 0.000) 9.605 109.220 ( 0.000 -0.528 0.000) 0.528 109.246 ( 0.000 -0.922 0.000) 0.922 109.250 ( 0.000 -1.091 0.000) 1.091 109.259 ( 0.000 -1.072 0.000) 1.072 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.17 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 4.818 9.464 0.000) 10.620 0.694 ( 12.162 10.915 0.000) 16.342 1.034 ( -3.380 0.397 0.000) 3.403 1.117 ( -2.581 8.630 0.000) 9.008 1.263 ( 2.705 19.910 0.000) 20.093 1.351 ( 5.510 5.844 0.000) 8.032 1.358 ( 0.913 3.070 0.000) 3.202 1.495 ( -0.994 9.255 0.000) 9.308 1.562 ( -0.674 6.427 0.000) 6.462 1.574 ( -0.943 4.652 0.000) 4.747 1.803 ( -3.018 1.505 0.000) 3.372 1.808 ( -4.831 -4.237 0.000) 6.426 1.890 ( 6.259 1.897 0.000) 6.540 2.002 ( -1.579 2.962 0.000) 3.356 2.174 ( -4.170 2.493 0.000) 4.859 2.204 ( 0.667 -0.179 0.000) 0.690 2.243 ( -0.430 -2.485 0.000) 2.522 2.285 ( -2.833 -1.899 0.000) 3.411 2.353 ( -4.154 -3.849 0.000) 5.663 2.378 ( -0.296 -4.596 0.000) 4.605 2.812 ( 0.381 15.670 0.000) 15.675 2.932 ( 1.185 15.243 0.000) 15.289 3.405 ( 1.465 -2.668 0.000) 3.044 3.453 ( 0.515 -4.070 0.000) 4.103 6.726 ( 0.882 -2.550 0.000) 2.698 6.747 ( 0.318 -2.662 0.000) 2.681 7.107 ( 1.204 -2.687 0.000) 2.944 7.255 ( -0.097 -8.879 0.000) 8.880 7.737 ( -1.228 -6.239 0.000) 6.358 7.782 ( 1.038 -10.098 0.000) 10.152 7.837 ( -3.857 -11.280 0.000) 11.922 7.928 ( -1.295 -10.603 0.000) 10.681 8.616 ( 0.433 16.761 0.000) 16.766 8.826 ( -6.740 15.033 0.000) 16.475 9.054 ( 3.780 11.262 0.000) 11.879 9.209 ( 7.070 1.009 0.000) 7.141 14.283 ( 1.333 7.671 0.000) 7.786 14.506 ( -0.627 7.992 0.000) 8.017 14.697 ( -4.247 23.571 0.000) 23.950 15.268 ( -28.688 15.802 0.000) 32.752 15.817 ( 0.084 1.438 0.000) 1.441 15.838 ( -0.835 -2.987 0.000) 3.101 16.182 ( 7.006 -0.619 0.000) 7.034 16.423 ( -1.219 -8.349 0.000) 8.438 109.224 ( 0.363 -0.585 0.000) 0.689 109.242 ( -0.270 -0.971 0.000) 1.008 109.255 ( 0.269 -1.582 0.000) 1.604 109.261 ( 0.114 -1.130 0.000) 1.136 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.33 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 6.369 5.007 0.000) 8.102 0.929 ( -2.965 0.154 0.000) 2.969 0.953 ( 7.766 10.211 0.000) 12.828 1.100 ( 0.724 9.354 0.000) 9.382 1.275 ( -1.324 3.266 0.000) 3.524 1.397 ( -4.519 13.385 0.000) 14.127 1.428 ( 4.543 10.745 0.000) 11.666 1.453 ( 0.892 5.793 0.000) 5.861 1.615 ( 5.114 9.761 0.000) 11.019 1.625 ( 6.056 3.042 0.000) 6.777 1.710 ( -3.422 -3.361 0.000) 4.797 1.723 ( -3.814 1.294 0.000) 4.028 1.931 ( -5.215 0.208 0.000) 5.219 2.000 ( -4.749 2.089 0.000) 5.188 2.034 ( 0.334 6.967 0.000) 6.975 2.182 ( -2.560 2.174 0.000) 3.359 2.234 ( 0.434 -6.494 0.000) 6.509 2.264 ( 1.744 -2.292 0.000) 2.880 2.334 ( -0.270 -4.117 0.000) 4.126 2.356 ( -1.786 -4.194 0.000) 4.559 2.831 ( 1.532 16.534 0.000) 16.605 2.925 ( -1.681 15.283 0.000) 15.375 3.440 ( 1.556 -3.803 0.000) 4.109 3.464 ( 0.380 -4.621 0.000) 4.637 6.747 ( 0.931 -3.326 0.000) 3.454 6.756 ( 0.408 -3.022 0.000) 3.050 7.144 ( 2.244 -3.690 0.000) 4.319 7.241 ( -1.393 -8.291 0.000) 8.408 7.713 ( -0.798 -5.618 0.000) 5.674 7.756 ( -3.236 -6.585 0.000) 7.338 7.808 ( 1.491 -10.937 0.000) 11.038 7.890 ( -2.095 -11.849 0.000) 12.033 8.631 ( 1.040 16.670 0.000) 16.702 8.720 ( -3.594 16.887 0.000) 17.265 9.155 ( 5.316 9.093 0.000) 10.532 9.292 ( 0.824 1.508 0.000) 1.718 14.317 ( 1.901 10.301 0.000) 10.475 14.516 ( 2.094 9.016 0.000) 9.257 14.559 ( -8.846 18.916 0.000) 20.882 14.792 ( -14.457 18.957 0.000) 23.840 15.813 ( -0.421 0.640 0.000) 0.767 15.818 ( -0.865 -2.203 0.000) 2.366 16.277 ( 3.070 -0.618 0.000) 3.132 16.386 ( -2.156 -5.437 0.000) 5.849 109.233 ( 0.470 -0.705 0.000) 0.847 109.239 ( -0.038 -1.061 0.000) 1.062 109.256 ( -0.114 -1.872 0.000) 1.875 109.261 ( -0.174 -1.281 0.000) 1.292 ======================= Grid point 17 (12/72) ======================= q-point: (-0.50 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -6.588 2.534 0.000) 7.059 0.798 ( 6.588 2.534 0.000) 7.059 1.102 ( -2.591 9.056 0.000) 9.419 1.102 ( 2.591 9.056 0.000) 9.419 1.281 ( -3.652 6.907 0.000) 7.813 1.281 ( 3.652 6.907 0.000) 7.813 1.477 ( -0.101 8.313 0.000) 8.314 1.477 ( 0.101 8.313 0.000) 8.314 1.661 ( -0.253 1.370 0.000) 1.393 1.661 ( 0.253 1.370 0.000) 1.393 1.778 ( -5.323 4.706 0.000) 7.105 1.778 ( 5.323 4.706 0.000) 7.105 1.808 ( -6.242 3.875 0.000) 7.347 1.808 ( 6.242 3.875 0.000) 7.347 2.117 ( -3.488 0.399 0.000) 3.511 2.117 ( 3.488 0.399 0.000) 3.511 2.272 ( -1.798 -4.770 0.000) 5.097 2.272 ( 1.798 -4.770 0.000) 5.097 2.326 ( -0.045 -2.587 0.000) 2.588 2.326 ( 0.045 -2.587 0.000) 2.588 2.876 ( -2.523 16.421 0.000) 16.614 2.876 ( 2.523 16.421 0.000) 16.614 3.463 ( -0.556 -4.645 0.000) 4.678 3.463 ( 0.556 -4.645 0.000) 4.678 6.759 ( -0.161 -3.489 0.000) 3.493 6.759 ( 0.161 -3.489 0.000) 3.493 7.197 ( -2.537 -5.934 0.000) 6.454 7.197 ( 2.537 -5.934 0.000) 6.454 7.712 ( -0.875 -5.302 0.000) 5.374 7.712 ( 0.875 -5.302 0.000) 5.374 7.846 ( -2.015 -11.636 0.000) 11.809 7.846 ( 2.015 -11.636 0.000) 11.809 8.663 ( -1.974 16.798 0.000) 16.913 8.663 ( 1.974 16.798 0.000) 16.913 9.256 ( -3.749 5.550 0.000) 6.698 9.256 ( 3.749 5.550 0.000) 6.698 14.388 ( -5.677 13.954 0.000) 15.064 14.388 ( 5.677 13.954 0.000) 15.064 14.600 ( -5.840 13.561 0.000) 14.765 14.600 ( 5.840 13.561 0.000) 14.765 15.807 ( -0.066 -0.841 0.000) 0.843 15.807 ( 0.066 -0.841 0.000) 0.843 16.335 ( -2.571 -2.435 0.000) 3.542 16.335 ( 2.571 -2.435 0.000) 3.542 109.239 ( -0.027 -0.955 0.000) 0.955 109.239 ( 0.027 -0.955 0.000) 0.955 109.256 ( -0.176 -1.596 0.000) 1.605 109.256 ( 0.176 -1.596 0.000) 1.605 ======================= Grid point 21 (13/72) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 0.000 11.974 0.000) 11.974 0.836 ( 0.000 12.626 0.000) 12.626 1.057 ( 0.000 -0.825 0.000) 0.825 1.317 ( 0.000 -1.411 0.000) 1.411 1.342 ( 0.000 3.608 0.000) 3.608 1.365 ( 0.000 10.545 0.000) 10.545 1.616 ( 0.000 2.496 0.000) 2.496 1.662 ( 0.000 7.328 0.000) 7.328 1.717 ( 0.000 17.688 0.000) 17.688 1.738 ( 0.000 6.626 0.000) 6.626 1.757 ( 0.000 -5.749 0.000) 5.749 1.832 ( 0.000 0.627 0.000) 0.627 1.971 ( 0.000 8.604 0.000) 8.604 2.116 ( 0.000 -3.779 0.000) 3.779 2.150 ( 0.000 -3.528 0.000) 3.528 2.157 ( 0.000 5.284 0.000) 5.284 2.198 ( 0.000 -4.738 0.000) 4.738 2.200 ( 0.000 -2.093 0.000) 2.093 2.310 ( 0.000 -1.706 0.000) 1.706 2.427 ( 0.000 -1.951 0.000) 1.951 3.113 ( 0.000 13.798 0.000) 13.798 3.245 ( 0.000 14.944 0.000) 14.944 3.367 ( 0.000 0.773 0.000) 0.773 3.388 ( 0.000 -1.568 0.000) 1.568 6.680 ( 0.000 -1.171 0.000) 1.171 6.694 ( 0.000 -2.025 0.000) 2.025 7.036 ( 0.000 -3.515 0.000) 3.515 7.087 ( 0.000 -8.012 0.000) 8.012 7.536 ( 0.000 -9.226 0.000) 9.226 7.554 ( 0.000 -13.853 0.000) 13.853 7.670 ( 0.000 -4.821 0.000) 4.821 7.780 ( 0.000 -8.033 0.000) 8.033 8.939 ( 0.000 14.520 0.000) 14.520 9.143 ( 0.000 7.453 0.000) 7.453 9.212 ( 0.000 7.915 0.000) 7.915 9.222 ( 0.000 8.454 0.000) 8.454 14.401 ( 0.000 6.385 0.000) 6.385 14.675 ( 0.000 6.694 0.000) 6.694 15.247 ( 0.000 22.515 0.000) 22.515 15.775 ( 0.000 -3.741 0.000) 3.741 15.830 ( 0.000 2.428 0.000) 2.428 15.879 ( 0.000 5.077 0.000) 5.077 16.005 ( 0.000 0.997 0.000) 0.997 16.215 ( 0.000 -11.544 0.000) 11.544 109.208 ( 0.000 -0.585 0.000) 0.585 109.226 ( 0.000 -0.979 0.000) 0.979 109.227 ( 0.000 -1.121 0.000) 1.121 109.235 ( 0.000 -1.147 0.000) 1.147 ======================= Grid point 22 (14/72) ======================= q-point: ( 0.17 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 1.422 10.585 0.000) 10.680 0.915 ( 5.995 8.958 0.000) 10.779 1.041 ( -0.731 0.458 0.000) 0.862 1.315 ( -0.219 0.957 0.000) 0.981 1.329 ( -0.434 11.367 0.000) 11.376 1.414 ( 3.509 1.012 0.000) 3.652 1.635 ( 1.088 1.635 0.000) 1.964 1.660 ( -0.113 5.663 0.000) 5.665 1.699 ( -4.118 1.987 0.000) 4.573 1.712 ( 0.942 16.131 0.000) 16.159 1.735 ( -1.071 2.601 0.000) 2.813 1.837 ( -0.656 1.754 0.000) 1.872 1.987 ( 1.667 6.998 0.000) 7.193 2.042 ( -3.855 0.746 0.000) 3.927 2.114 ( -1.949 -5.018 0.000) 5.383 2.177 ( 0.708 -2.191 0.000) 2.303 2.231 ( 1.803 -4.089 0.000) 4.469 2.255 ( 3.165 1.502 0.000) 3.504 2.295 ( -1.514 -2.133 0.000) 2.616 2.350 ( -6.429 1.646 0.000) 6.637 3.123 ( 0.909 13.932 0.000) 13.962 3.242 ( -0.317 13.708 0.000) 13.712 3.377 ( 0.745 0.778 0.000) 1.077 3.389 ( 0.160 -1.673 0.000) 1.681 6.682 ( 0.187 -1.522 0.000) 1.534 6.695 ( 0.066 -2.184 0.000) 2.185 7.043 ( 0.700 -3.750 0.000) 3.814 7.087 ( 0.014 -7.851 0.000) 7.851 7.536 ( -0.027 -9.174 0.000) 9.174 7.553 ( -0.166 -12.954 0.000) 12.955 7.667 ( -0.168 -4.767 0.000) 4.770 7.760 ( -1.675 -7.384 0.000) 7.572 8.941 ( 0.175 14.316 0.000) 14.317 9.085 ( -3.336 10.522 0.000) 11.038 9.249 ( 2.351 7.724 0.000) 8.074 9.278 ( 3.901 4.598 0.000) 6.030 14.438 ( 3.422 7.361 0.000) 8.118 14.661 ( -0.745 6.645 0.000) 6.687 15.163 ( -7.820 20.755 0.000) 22.179 15.525 ( -20.091 10.838 0.000) 22.828 15.771 ( -0.226 -3.325 0.000) 3.333 15.854 ( -0.620 1.960 0.000) 2.055 16.161 ( 6.011 -1.560 0.000) 6.210 16.230 ( 1.171 -10.210 0.000) 10.277 109.210 ( 0.219 -0.698 0.000) 0.732 109.221 ( -0.352 -1.011 0.000) 1.071 109.226 ( -0.125 -1.266 0.000) 1.273 109.237 ( 0.007 -1.214 0.000) 1.214 ======================= Grid point 23 (15/72) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 3.001 7.565 0.000) 8.138 0.945 ( -2.804 1.384 0.000) 3.127 1.132 ( 8.325 5.321 0.000) 9.881 1.309 ( -0.203 4.718 0.000) 4.722 1.321 ( -0.491 11.827 0.000) 11.837 1.457 ( -2.577 -4.644 0.000) 5.311 1.613 ( -0.047 5.331 0.000) 5.331 1.653 ( 0.932 4.955 0.000) 5.042 1.694 ( 2.720 3.645 0.000) 4.548 1.711 ( -0.561 5.314 0.000) 5.344 1.749 ( -0.729 7.134 0.000) 7.171 1.815 ( 1.309 4.512 0.000) 4.698 1.978 ( -2.443 3.699 0.000) 4.433 1.999 ( -3.045 2.287 0.000) 3.808 2.100 ( 1.556 -5.517 0.000) 5.732 2.181 ( -0.439 -2.541 0.000) 2.579 2.198 ( -4.303 3.079 0.000) 5.291 2.243 ( -3.334 -2.365 0.000) 4.087 2.280 ( 1.201 0.908 0.000) 1.505 2.302 ( 1.130 1.498 0.000) 1.877 3.152 ( 1.838 14.137 0.000) 14.256 3.228 ( -1.114 13.216 0.000) 13.263 3.391 ( 0.431 -0.232 0.000) 0.489 3.394 ( 0.186 -1.801 0.000) 1.811 6.687 ( 0.304 -2.213 0.000) 2.234 6.696 ( -0.019 -2.515 0.000) 2.515 7.062 ( 0.933 -4.554 0.000) 4.648 7.086 ( -0.154 -7.156 0.000) 7.158 7.536 ( 0.065 -9.121 0.000) 9.121 7.547 ( -0.355 -11.037 0.000) 11.042 7.668 ( 0.306 -4.825 0.000) 4.835 7.719 ( -1.988 -6.195 0.000) 6.506 8.950 ( 0.792 13.911 0.000) 13.933 9.022 ( -2.594 12.486 0.000) 12.753 9.308 ( 2.833 5.812 0.000) 6.466 9.343 ( 1.918 2.912 0.000) 3.487 14.529 ( 4.789 10.127 0.000) 11.202 14.692 ( 4.881 7.732 0.000) 9.143 14.927 ( -13.621 16.424 0.000) 21.337 15.138 ( -15.198 15.221 0.000) 21.510 15.771 ( 0.348 -2.163 0.000) 2.191 15.826 ( -1.846 0.543 0.000) 1.924 16.240 ( 2.043 -3.115 0.000) 3.725 16.254 ( 0.898 -7.424 0.000) 7.478 109.215 ( -0.150 -1.129 0.000) 1.139 109.217 ( 0.370 -0.899 0.000) 0.973 109.221 ( -0.260 -1.468 0.000) 1.491 109.234 ( -0.276 -1.298 0.000) 1.327 ======================= Grid point 24 (16/72) ======================= q-point: (-0.50 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -3.936 4.224 0.000) 5.773 0.869 ( 3.936 4.224 0.000) 5.773 1.299 ( -3.854 8.990 0.000) 9.781 1.299 ( 3.854 8.990 0.000) 9.781 1.326 ( -5.055 -0.021 0.000) 5.055 1.326 ( 5.055 -0.021 0.000) 5.055 1.669 ( -1.463 8.959 0.000) 9.077 1.669 ( 1.463 8.959 0.000) 9.077 1.687 ( -1.288 1.141 0.000) 1.721 1.687 ( 1.288 1.141 0.000) 1.721 1.819 ( -6.034 -0.950 0.000) 6.109 1.819 ( 6.034 -0.950 0.000) 6.109 1.926 ( -1.591 8.102 0.000) 8.256 1.926 ( 1.591 8.102 0.000) 8.256 2.162 ( -2.839 -5.649 0.000) 6.322 2.162 ( 2.839 -5.649 0.000) 6.322 2.169 ( -1.350 2.568 0.000) 2.901 2.169 ( 1.350 2.568 0.000) 2.901 2.304 ( -0.731 1.002 0.000) 1.240 2.304 ( 0.731 1.002 0.000) 1.240 3.194 ( -1.949 13.878 0.000) 14.015 3.194 ( 1.949 13.878 0.000) 14.015 3.395 ( -0.041 -1.421 0.000) 1.422 3.395 ( 0.041 -1.421 0.000) 1.422 6.693 ( -0.223 -2.619 0.000) 2.629 6.693 ( 0.223 -2.619 0.000) 2.629 7.079 ( -0.590 -5.878 0.000) 5.907 7.079 ( 0.590 -5.878 0.000) 5.907 7.540 ( -0.295 -9.562 0.000) 9.567 7.540 ( 0.295 -9.562 0.000) 9.567 7.684 ( -1.259 -5.287 0.000) 5.435 7.684 ( 1.259 -5.287 0.000) 5.435 8.976 ( -1.692 13.408 0.000) 13.515 8.976 ( 1.692 13.408 0.000) 13.515 9.353 ( -1.023 3.711 0.000) 3.849 9.353 ( 1.023 3.711 0.000) 3.849 14.668 ( -9.406 13.046 0.000) 16.083 14.668 ( 9.406 13.046 0.000) 16.083 14.867 ( -10.891 12.036 0.000) 16.232 14.867 ( 10.891 12.036 0.000) 16.232 15.789 ( -1.383 -0.839 0.000) 1.617 15.789 ( 1.383 -0.839 0.000) 1.617 16.262 ( -0.237 -4.822 0.000) 4.827 16.262 ( 0.237 -4.822 0.000) 4.827 109.216 ( -0.171 -1.267 0.000) 1.278 109.216 ( 0.171 -1.267 0.000) 1.278 109.226 ( -0.429 -1.261 0.000) 1.332 109.226 ( 0.429 -1.261 0.000) 1.332 ======================= Grid point 28 (17/72) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 0.000 10.423 0.000) 10.423 0.990 ( 0.000 2.315 0.000) 2.315 1.036 ( 0.000 -1.193 0.000) 1.193 1.378 ( 0.000 7.807 0.000) 7.807 1.379 ( 0.000 -0.844 0.000) 0.844 1.590 ( 0.000 10.803 0.000) 10.803 1.645 ( 0.000 0.966 0.000) 0.966 1.672 ( 0.000 -1.414 0.000) 1.414 1.785 ( 0.000 4.445 0.000) 4.445 1.827 ( 0.000 1.433 0.000) 1.433 1.852 ( 0.000 1.463 0.000) 1.463 1.975 ( 0.000 5.738 0.000) 5.738 2.058 ( 0.000 -1.133 0.000) 1.133 2.078 ( 0.000 -2.008 0.000) 2.008 2.110 ( 0.000 -2.844 0.000) 2.844 2.141 ( 0.000 6.277 0.000) 6.277 2.177 ( 0.000 -0.014 0.000) 0.014 2.205 ( 0.000 0.130 0.000) 0.130 2.292 ( 0.000 -1.384 0.000) 1.384 2.370 ( 0.000 -3.440 0.000) 3.440 3.345 ( 0.000 8.487 0.000) 8.487 3.393 ( 0.000 1.948 0.000) 1.948 3.430 ( 0.000 5.053 0.000) 5.053 3.487 ( 0.000 8.394 0.000) 8.394 6.668 ( 0.000 -0.365 0.000) 0.365 6.676 ( 0.000 0.897 0.000) 0.897 6.917 ( 0.000 -8.441 0.000) 8.441 6.942 ( 0.000 -5.673 0.000) 5.673 7.371 ( 0.000 -3.880 0.000) 3.880 7.408 ( 0.000 -3.113 0.000) 3.113 7.567 ( 0.000 -5.126 0.000) 5.126 7.618 ( 0.000 -7.718 0.000) 7.718 9.189 ( 0.000 9.767 0.000) 9.767 9.280 ( 0.000 5.798 0.000) 5.798 9.343 ( 0.000 4.647 0.000) 4.647 9.351 ( 0.000 4.125 0.000) 4.125 14.533 ( 0.000 6.670 0.000) 6.670 14.772 ( 0.000 2.465 0.000) 2.465 15.627 ( 0.000 14.316 0.000) 14.316 15.707 ( 0.000 -2.420 0.000) 2.420 15.886 ( 0.000 2.621 0.000) 2.621 15.976 ( 0.000 4.108 0.000) 4.108 15.983 ( 0.000 -10.774 0.000) 10.774 16.021 ( 0.000 0.645 0.000) 0.645 109.197 ( 0.000 -0.439 0.000) 0.439 109.207 ( 0.000 -0.835 0.000) 0.835 109.209 ( 0.000 -0.711 0.000) 0.711 109.214 ( 0.000 -0.886 0.000) 0.886 ======================= Grid point 29 (18/72) ======================= q-point: ( 0.17 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -0.395 9.698 0.000) 9.706 1.006 ( -0.798 1.101 0.000) 1.360 1.046 ( 3.370 -0.438 0.000) 3.399 1.372 ( -0.812 -3.503 0.000) 3.596 1.429 ( 3.926 9.271 0.000) 10.068 1.587 ( -0.391 11.910 0.000) 11.916 1.659 ( 1.188 1.024 0.000) 1.568 1.665 ( -0.727 -0.057 0.000) 0.729 1.745 ( -1.392 1.611 0.000) 2.129 1.835 ( -1.532 0.245 0.000) 1.551 1.859 ( 0.834 5.024 0.000) 5.092 1.938 ( -2.477 1.795 0.000) 3.059 2.040 ( -0.911 -0.608 0.000) 1.096 2.041 ( -2.410 1.037 0.000) 2.624 2.136 ( 0.356 3.252 0.000) 3.272 2.156 ( -1.021 -0.009 0.000) 1.021 2.157 ( 1.838 -0.071 0.000) 1.839 2.214 ( -0.468 -2.178 0.000) 2.228 2.311 ( 1.641 -0.029 0.000) 1.641 2.352 ( -1.449 -1.626 0.000) 2.178 3.355 ( 0.928 8.392 0.000) 8.443 3.394 ( 0.113 1.980 0.000) 1.983 3.418 ( -0.844 5.395 0.000) 5.460 3.489 ( -0.067 7.567 0.000) 7.567 6.667 ( -0.092 -0.357 0.000) 0.368 6.673 ( -0.254 0.756 0.000) 0.797 6.921 ( 0.445 -8.244 0.000) 8.256 6.945 ( 0.239 -5.906 0.000) 5.911 7.379 ( 0.615 -3.789 0.000) 3.839 7.408 ( 0.022 -3.066 0.000) 3.066 7.567 ( 0.019 -5.006 0.000) 5.006 7.611 ( -0.604 -7.200 0.000) 7.225 9.186 ( -0.135 9.660 0.000) 9.661 9.260 ( -1.432 6.778 0.000) 6.928 9.364 ( 1.500 3.280 0.000) 3.607 9.365 ( 1.134 3.554 0.000) 3.731 14.583 ( 4.746 6.797 0.000) 8.290 14.763 ( -0.190 3.084 0.000) 3.090 15.516 ( -10.236 13.828 0.000) 17.204 15.715 ( 0.840 -1.671 0.000) 1.871 15.733 ( -14.101 9.429 0.000) 16.963 15.886 ( -1.915 0.861 0.000) 2.100 16.019 ( 2.958 -10.154 0.000) 10.576 16.116 ( 2.999 -2.938 0.000) 4.198 109.197 ( -0.019 -0.565 0.000) 0.565 109.203 ( -0.388 -0.687 0.000) 0.789 109.204 ( -0.206 -0.845 0.000) 0.870 109.214 ( -0.104 -0.976 0.000) 0.982 ======================= Grid point 30 (19/72) ======================= q-point: ( 0.33 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 0.199 7.730 0.000) 7.733 0.983 ( -0.999 2.255 0.000) 2.466 1.147 ( 5.401 -1.756 0.000) 5.679 1.338 ( -2.497 -5.985 0.000) 6.486 1.498 ( 1.704 11.101 0.000) 11.231 1.549 ( -2.953 8.947 0.000) 9.422 1.675 ( 1.906 2.688 0.000) 3.295 1.687 ( 1.262 0.788 0.000) 1.488 1.753 ( 1.923 3.003 0.000) 3.566 1.804 ( -0.732 -3.400 0.000) 3.478 1.843 ( -1.720 5.437 0.000) 5.703 1.894 ( -2.207 5.227 0.000) 5.674 2.003 ( -0.239 -3.262 0.000) 3.270 2.049 ( 1.551 2.132 0.000) 2.637 2.119 ( -2.883 -3.658 0.000) 4.657 2.122 ( -1.527 6.710 0.000) 6.882 2.185 ( 0.430 -1.403 0.000) 1.468 2.194 ( -0.940 -0.386 0.000) 1.016 2.330 ( -0.198 0.703 0.000) 0.730 2.340 ( 0.719 0.503 0.000) 0.877 3.382 ( 1.270 7.541 0.000) 7.648 3.401 ( 0.863 2.819 0.000) 2.948 3.403 ( -0.539 5.036 0.000) 5.065 3.476 ( -1.254 6.817 0.000) 6.931 6.665 ( -0.071 -0.251 0.000) 0.261 6.667 ( -0.202 0.416 0.000) 0.462 6.933 ( 0.631 -7.786 0.000) 7.812 6.949 ( 0.051 -6.509 0.000) 6.509 7.393 ( 0.652 -3.514 0.000) 3.574 7.408 ( -0.080 -3.029 0.000) 3.030 7.570 ( 0.300 -4.855 0.000) 4.864 7.595 ( -0.798 -6.073 0.000) 6.126 9.188 ( 0.340 9.334 0.000) 9.340 9.229 ( -1.447 7.914 0.000) 8.045 9.391 ( 1.091 2.244 0.000) 2.496 9.393 ( 1.069 1.649 0.000) 1.966 14.719 ( 7.298 8.221 0.000) 10.993 14.820 ( 7.437 4.739 0.000) 8.819 15.222 ( -16.019 12.615 0.000) 20.390 15.409 ( -16.028 10.732 0.000) 19.289 15.742 ( 1.641 -0.227 0.000) 1.657 15.834 ( -2.685 0.502 0.000) 2.731 16.087 ( 3.077 -8.791 0.000) 9.314 16.150 ( 0.451 -5.655 0.000) 5.672 109.196 ( -0.186 -0.827 0.000) 0.848 109.196 ( -0.223 -0.790 0.000) 0.821 109.200 ( -0.032 -0.786 0.000) 0.787 109.209 ( -0.288 -1.055 0.000) 1.094 ======================= Grid point 31 (20/72) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -0.783 4.950 0.000) 5.011 0.964 ( 0.783 4.950 0.000) 5.011 1.260 ( -4.892 -4.085 0.000) 6.373 1.260 ( 4.892 -4.085 0.000) 6.373 1.509 ( -0.456 8.778 0.000) 8.790 1.509 ( 0.456 8.778 0.000) 8.790 1.703 ( -0.104 0.275 0.000) 0.294 1.703 ( 0.104 0.275 0.000) 0.294 1.803 ( -0.507 1.470 0.000) 1.555 1.803 ( 0.507 1.470 0.000) 1.555 1.830 ( -2.543 6.030 0.000) 6.544 1.830 ( 2.543 6.030 0.000) 6.544 2.044 ( -3.427 -5.127 0.000) 6.167 2.044 ( 3.427 -5.127 0.000) 6.167 2.086 ( -1.628 5.723 0.000) 5.950 2.086 ( 1.628 5.723 0.000) 5.950 2.184 ( -0.069 -0.095 0.000) 0.117 2.184 ( 0.069 -0.095 0.000) 0.117 2.339 ( -0.617 0.749 0.000) 0.970 2.339 ( 0.617 0.749 0.000) 0.970 3.395 ( -0.304 4.585 0.000) 4.595 3.395 ( 0.304 4.585 0.000) 4.595 3.439 ( -2.109 6.241 0.000) 6.588 3.439 ( 2.109 6.241 0.000) 6.588 6.665 ( -0.037 0.030 0.000) 0.047 6.665 ( 0.037 0.030 0.000) 0.047 6.945 ( -0.397 -7.202 0.000) 7.213 6.945 ( 0.397 -7.202 0.000) 7.213 7.404 ( -0.335 -3.185 0.000) 3.202 7.404 ( 0.335 -3.185 0.000) 3.202 7.580 ( -0.638 -5.143 0.000) 5.182 7.580 ( 0.638 -5.143 0.000) 5.182 9.202 ( -1.012 8.763 0.000) 8.822 9.202 ( 1.012 8.763 0.000) 8.822 9.404 ( -0.083 1.272 0.000) 1.275 9.404 ( 0.083 1.272 0.000) 1.275 14.912 ( -12.056 10.710 0.000) 16.126 14.912 ( 12.056 10.710 0.000) 16.126 15.073 ( -14.984 7.686 0.000) 16.841 15.073 ( 14.984 7.686 0.000) 16.841 15.782 ( -2.148 0.616 0.000) 2.235 15.782 ( 2.148 0.616 0.000) 2.235 16.138 ( -1.574 -7.287 0.000) 7.455 16.138 ( 1.574 -7.287 0.000) 7.455 109.193 ( -0.035 -0.850 0.000) 0.851 109.193 ( 0.035 -0.850 0.000) 0.851 109.203 ( -0.252 -0.972 0.000) 1.004 109.203 ( 0.252 -0.972 0.000) 1.004 ======================= Grid point 35 (21/72) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 0.000 0.084 0.000) 0.084 1.012 ( 0.000 -1.007 0.000) 1.007 1.153 ( 0.000 8.356 0.000) 8.356 1.302 ( 0.000 -6.016 0.000) 6.016 1.554 ( 0.000 7.422 0.000) 7.422 1.645 ( 0.000 -1.600 0.000) 1.600 1.703 ( 0.000 3.517 0.000) 3.517 1.757 ( 0.000 2.499 0.000) 2.499 1.811 ( 0.000 -0.073 0.000) 0.073 1.837 ( 0.000 0.457 0.000) 0.457 1.896 ( 0.000 2.861 0.000) 2.861 1.964 ( 0.000 -3.436 0.000) 3.436 2.052 ( 0.000 0.192 0.000) 0.192 2.083 ( 0.000 -1.852 0.000) 1.852 2.088 ( 0.000 3.886 0.000) 3.886 2.179 ( 0.000 -3.258 0.000) 3.258 2.195 ( 0.000 1.507 0.000) 1.507 2.236 ( 0.000 -2.963 0.000) 2.963 2.249 ( 0.000 3.922 0.000) 3.922 2.308 ( 0.000 -2.453 0.000) 2.453 3.444 ( 0.000 2.229 0.000) 2.229 3.452 ( 0.000 2.058 0.000) 2.058 3.539 ( 0.000 4.555 0.000) 4.555 3.581 ( 0.000 0.952 0.000) 0.952 6.686 ( 0.000 2.259 0.000) 2.259 6.721 ( 0.000 3.588 0.000) 3.588 6.767 ( 0.000 -5.766 0.000) 5.766 6.819 ( 0.000 -5.806 0.000) 5.806 7.371 ( 0.000 3.061 0.000) 3.061 7.400 ( 0.000 1.909 0.000) 1.909 7.468 ( 0.000 -4.360 0.000) 4.360 7.472 ( 0.000 -6.371 0.000) 6.371 9.338 ( 0.000 4.872 0.000) 4.872 9.372 ( 0.000 3.029 0.000) 3.029 9.390 ( 0.000 -0.320 0.000) 0.320 9.397 ( 0.000 0.635 0.000) 0.635 14.668 ( 0.000 6.272 0.000) 6.272 14.768 ( 0.000 -2.870 0.000) 2.870 15.698 ( 0.000 1.966 0.000) 1.966 15.794 ( 0.000 -7.308 0.000) 7.308 15.836 ( 0.000 6.566 0.000) 6.566 15.910 ( 0.000 -0.908 0.000) 0.908 16.034 ( 0.000 1.334 0.000) 1.334 16.035 ( 0.000 0.732 0.000) 0.732 109.191 ( 0.000 -0.094 0.000) 0.094 109.194 ( 0.000 -0.375 0.000) 0.375 109.199 ( 0.000 -0.205 0.000) 0.205 109.201 ( 0.000 -0.385 0.000) 0.385 ======================= Grid point 36 (22/72) ======================= q-point: ( 0.17 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 0.501 0.392 0.000) 0.636 1.029 ( 2.541 -0.893 0.000) 2.693 1.135 ( -1.538 7.792 0.000) 7.942 1.274 ( -2.284 -5.862 0.000) 6.291 1.607 ( 4.360 6.440 0.000) 7.777 1.672 ( 2.368 -0.431 0.000) 2.407 1.690 ( -1.101 2.168 0.000) 2.431 1.735 ( -2.757 -1.630 0.000) 3.203 1.804 ( 2.511 8.026 0.000) 8.410 1.839 ( -5.138 1.472 0.000) 5.344 1.901 ( -3.071 -3.261 0.000) 4.480 1.904 ( 3.491 -1.355 0.000) 3.745 2.050 ( -2.814 2.527 0.000) 3.782 2.074 ( -0.824 1.211 0.000) 1.465 2.108 ( 2.823 -1.530 0.000) 3.211 2.124 ( -3.674 -3.495 0.000) 5.070 2.220 ( 1.426 2.336 0.000) 2.737 2.246 ( -0.340 3.538 0.000) 3.555 2.276 ( 2.358 -2.793 0.000) 3.655 2.303 ( -0.369 -2.542 0.000) 2.569 3.447 ( 0.305 2.375 0.000) 2.395 3.459 ( 0.636 1.864 0.000) 1.969 3.529 ( -0.822 4.682 0.000) 4.754 3.576 ( -0.590 0.728 0.000) 0.937 6.687 ( 0.145 2.475 0.000) 2.479 6.717 ( -0.331 3.650 0.000) 3.665 6.772 ( 0.503 -5.894 0.000) 5.916 6.818 ( -0.133 -5.983 0.000) 5.984 7.377 ( 0.523 2.900 0.000) 2.946 7.402 ( 0.105 1.943 0.000) 1.945 7.469 ( 0.136 -4.329 0.000) 4.331 7.473 ( 0.117 -6.069 0.000) 6.070 9.336 ( -0.140 5.030 0.000) 5.032 9.364 ( -0.585 3.437 0.000) 3.486 9.394 ( 0.295 -0.708 0.000) 0.766 9.399 ( 0.147 0.047 0.000) 0.155 14.709 ( 4.070 5.196 0.000) 6.600 14.780 ( 1.720 -1.456 0.000) 2.254 15.723 ( 2.200 2.782 0.000) 3.547 15.738 ( -9.838 8.125 0.000) 12.759 15.832 ( 3.206 -7.671 0.000) 8.314 15.847 ( -9.935 -1.840 0.000) 10.104 15.924 ( -3.463 5.857 0.000) 6.804 16.038 ( -1.117 -4.725 0.000) 4.855 109.189 ( -0.181 -0.139 0.000) 0.228 109.192 ( -0.200 -0.374 0.000) 0.424 109.195 ( -0.341 -0.124 0.000) 0.362 109.199 ( -0.230 -0.489 0.000) 0.541 ======================= Grid point 37 (23/72) ======================= q-point: ( 0.33 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 1.315 2.912 0.000) 3.195 1.097 ( 3.546 -2.900 0.000) 4.580 1.099 ( -1.689 6.522 0.000) 6.737 1.221 ( -2.487 -5.641 0.000) 6.165 1.653 ( -1.979 2.794 0.000) 3.425 1.677 ( 0.375 3.946 0.000) 3.963 1.696 ( -0.771 -1.187 0.000) 1.416 1.724 ( -4.313 0.580 0.000) 4.352 1.747 ( 4.921 2.790 0.000) 5.656 1.874 ( 3.250 7.608 0.000) 8.273 1.875 ( 1.090 -5.572 0.000) 5.678 1.933 ( -1.524 3.264 0.000) 3.602 2.029 ( 0.297 -3.554 0.000) 3.566 2.039 ( -2.347 -3.609 0.000) 4.305 2.041 ( -2.381 5.525 0.000) 6.016 2.142 ( -0.078 -3.558 0.000) 3.559 2.234 ( -0.477 4.131 0.000) 4.158 2.241 ( 0.379 3.769 0.000) 3.788 2.301 ( 0.344 -2.692 0.000) 2.714 2.312 ( 0.900 -2.840 0.000) 2.980 3.458 ( 0.811 2.875 0.000) 2.987 3.481 ( 1.484 1.361 0.000) 2.014 3.507 ( -1.230 4.541 0.000) 4.705 3.555 ( -1.420 0.516 0.000) 1.511 6.692 ( 0.299 2.958 0.000) 2.973 6.709 ( -0.438 3.660 0.000) 3.686 6.786 ( 0.737 -6.170 0.000) 6.214 6.813 ( -0.390 -6.281 0.000) 6.293 7.390 ( 0.618 2.580 0.000) 2.653 7.403 ( 0.011 2.079 0.000) 2.079 7.473 ( 0.213 -4.383 0.000) 4.388 7.476 ( 0.115 -5.385 0.000) 5.386 9.334 ( 0.047 5.118 0.000) 5.118 9.351 ( -0.660 4.145 0.000) 4.197 9.400 ( 0.210 -1.358 0.000) 1.374 9.402 ( 0.069 -0.947 0.000) 0.949 14.849 ( 8.829 4.063 0.000) 9.719 14.880 ( 9.000 0.901 0.000) 9.045 15.439 ( -16.852 8.322 0.000) 18.795 15.532 ( -17.616 0.313 0.000) 17.618 15.780 ( 2.878 4.159 0.000) 5.058 15.879 ( -1.846 4.851 0.000) 5.190 15.909 ( 3.673 -8.094 0.000) 8.888 16.015 ( -1.266 -7.290 0.000) 7.399 109.185 ( -0.193 -0.181 0.000) 0.264 109.187 ( -0.324 -0.080 0.000) 0.334 109.188 ( -0.128 -0.423 0.000) 0.442 109.192 ( -0.308 -0.575 0.000) 0.653 ======================= Grid point 38 (24/72) ======================= q-point: (-0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -1.463 4.996 0.000) 5.205 1.066 ( 1.463 4.996 0.000) 5.205 1.167 ( -2.878 -4.838 0.000) 5.629 1.167 ( 2.878 -4.838 0.000) 5.629 1.639 ( -1.159 4.076 0.000) 4.238 1.639 ( 1.159 4.076 0.000) 4.238 1.692 ( -0.299 -1.410 0.000) 1.441 1.692 ( 0.299 -1.410 0.000) 1.441 1.847 ( -4.077 3.387 0.000) 5.300 1.847 ( 4.077 3.387 0.000) 5.300 1.935 ( -3.355 -4.790 0.000) 5.848 1.935 ( 3.355 -4.790 0.000) 5.848 1.978 ( -2.872 7.189 0.000) 7.741 1.978 ( 2.872 7.189 0.000) 7.741 2.101 ( -3.215 -3.979 0.000) 5.116 2.101 ( 3.215 -3.979 0.000) 5.116 2.237 ( -0.502 4.426 0.000) 4.454 2.237 ( 0.502 4.426 0.000) 4.454 2.314 ( -0.577 -2.863 0.000) 2.921 2.314 ( 0.577 -2.863 0.000) 2.921 3.480 ( -1.216 3.782 0.000) 3.973 3.480 ( 1.216 3.782 0.000) 3.973 3.518 ( -1.898 0.759 0.000) 2.044 3.518 ( 1.898 0.759 0.000) 2.044 6.700 ( -0.403 3.417 0.000) 3.441 6.700 ( 0.403 3.417 0.000) 3.441 6.801 ( -0.656 -6.360 0.000) 6.394 6.801 ( 0.656 -6.360 0.000) 6.394 7.400 ( -0.316 2.302 0.000) 2.324 7.400 ( 0.316 2.302 0.000) 2.324 7.477 ( -0.070 -4.737 0.000) 4.737 7.477 ( 0.070 -4.737 0.000) 4.737 9.339 ( -0.405 4.780 0.000) 4.797 9.339 ( 0.405 4.780 0.000) 4.797 9.402 ( -0.033 -1.521 0.000) 1.521 9.402 ( 0.033 -1.521 0.000) 1.521 15.093 ( -14.609 6.539 0.000) 16.006 15.093 ( 14.609 6.539 0.000) 16.006 15.160 ( -16.431 0.408 0.000) 16.437 15.160 ( 16.431 0.408 0.000) 16.437 15.836 ( -2.353 4.968 0.000) 5.497 15.836 ( 2.353 4.968 0.000) 5.497 15.976 ( -2.498 -8.066 0.000) 8.444 15.976 ( 2.498 -8.066 0.000) 8.444 109.183 ( -0.050 -0.124 0.000) 0.134 109.183 ( 0.050 -0.124 0.000) 0.134 109.188 ( -0.125 -0.538 0.000) 0.552 109.188 ( 0.125 -0.538 0.000) 0.552 ======================= Grid point 77 (25/72) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( 0.000 0.000 13.287) 13.287 0.321 ( 0.000 0.000 14.106) 14.106 0.535 ( 0.000 0.000 22.963) 22.963 0.873 ( 0.000 0.000 -11.957) 11.957 0.913 ( 0.000 0.000 -9.710) 9.710 1.217 ( 0.000 0.000 8.307) 8.307 1.301 ( 0.000 0.000 0.845) 0.845 1.348 ( 0.000 0.000 -0.810) 0.810 1.376 ( 0.000 0.000 9.264) 9.264 1.495 ( 0.000 0.000 -16.431) 16.431 1.687 ( 0.000 0.000 -10.996) 10.996 1.691 ( 0.000 0.000 -4.086) 4.086 1.699 ( 0.000 0.000 8.002) 8.002 1.975 ( 0.000 0.000 3.102) 3.102 2.035 ( 0.000 0.000 2.432) 2.432 2.296 ( 0.000 0.000 -4.525) 4.525 2.345 ( 0.000 0.000 1.041) 1.041 2.373 ( 0.000 0.000 3.100) 3.100 2.396 ( 0.000 0.000 -0.766) 0.766 2.422 ( 0.000 0.000 0.397) 0.397 2.564 ( 0.000 0.000 4.240) 4.240 2.799 ( 0.000 0.000 -3.534) 3.534 3.472 ( 0.000 0.000 1.294) 1.294 3.540 ( 0.000 0.000 -1.109) 1.109 6.781 ( 0.000 0.000 0.232) 0.232 6.804 ( 0.000 0.000 -0.564) 0.564 7.536 ( 0.000 0.000 1.428) 1.428 7.602 ( 0.000 0.000 -0.911) 0.911 7.823 ( 0.000 0.000 0.026) 0.026 7.825 ( 0.000 0.000 -0.026) 0.026 8.150 ( 0.000 0.000 0.335) 0.335 8.166 ( 0.000 0.000 -0.212) 0.212 8.202 ( 0.000 0.000 0.161) 0.161 8.212 ( 0.000 0.000 -0.165) 0.165 8.953 ( 0.000 0.000 2.323) 2.323 9.092 ( 0.000 0.000 -2.528) 2.528 13.926 ( 0.000 0.000 0.983) 0.983 14.013 ( 0.000 0.000 -2.813) 2.813 14.161 ( 0.000 0.000 3.463) 3.463 14.285 ( 0.000 0.000 -1.631) 1.631 15.689 ( 0.000 0.000 0.512) 0.512 15.756 ( 0.000 0.000 -2.377) 2.377 16.238 ( 0.000 0.000 7.345) 7.345 16.586 ( 0.000 0.000 -5.416) 5.416 109.237 ( 0.000 0.000 0.444) 0.444 109.266 ( 0.000 0.000 -0.667) 0.667 109.289 ( 0.000 0.000 0.216) 0.216 109.292 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 78 (26/72) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 6.984 0.000 9.740) 11.985 0.406 ( 8.781 0.000 9.346) 12.824 0.810 ( 18.154 0.000 10.540) 20.992 0.868 ( -0.589 0.000 -10.141) 10.158 0.910 ( 2.439 0.000 -4.028) 4.709 1.173 ( -3.624 0.000 8.591) 9.324 1.256 ( -3.775 0.000 2.147) 4.343 1.290 ( -2.157 0.000 1.001) 2.378 1.459 ( 4.323 0.000 4.355) 6.136 1.502 ( -4.940 0.000 -4.696) 6.815 1.661 ( 3.258 0.000 -9.875) 10.399 1.684 ( -0.680 0.000 -3.363) 3.431 1.714 ( 2.043 0.000 -2.823) 3.485 1.944 ( -4.107 0.000 -2.108) 4.616 2.120 ( 5.761 0.000 4.755) 7.470 2.287 ( -3.056 0.000 2.698) 4.077 2.327 ( -0.603 0.000 -0.949) 1.124 2.349 ( 0.378 0.000 0.859) 0.939 2.393 ( -0.269 0.000 -0.682) 0.733 2.398 ( -2.070 0.000 0.337) 2.097 2.510 ( -4.097 0.000 2.241) 4.670 2.709 ( -6.557 0.000 -3.457) 7.412 3.508 ( 3.066 0.000 1.346) 3.348 3.577 ( 2.339 0.000 -0.526) 2.397 6.804 ( 1.990 0.000 0.115) 1.993 6.810 ( 0.721 0.000 -0.304) 0.783 7.335 ( -7.206 0.000 8.746) 11.332 7.614 ( -3.850 0.000 -5.124) 6.409 7.824 ( 0.045 0.000 0.023) 0.050 7.825 ( 0.027 0.000 -0.022) 0.035 8.145 ( 0.046 0.000 0.083) 0.095 8.163 ( -0.172 0.000 -0.328) 0.370 8.202 ( -0.056 0.000 0.141) 0.151 8.210 ( -0.165 0.000 -0.144) 0.219 8.815 ( 1.008 0.000 11.352) 11.397 9.348 ( 3.527 0.000 -14.104) 14.539 13.939 ( 1.213 0.000 0.969) 1.552 14.023 ( 0.761 0.000 -2.665) 2.771 14.167 ( 0.636 0.000 3.213) 3.275 14.282 ( -0.329 0.000 -1.515) 1.550 15.721 ( 2.900 0.000 -0.188) 2.906 15.944 ( 10.717 0.000 -7.129) 12.871 16.159 ( -5.747 0.000 7.998) 9.848 16.546 ( -3.797 0.000 -5.606) 6.771 109.241 ( 0.423 0.000 0.406) 0.586 109.264 ( -0.085 0.000 -0.234) 0.249 109.288 ( 0.135 0.000 0.082) 0.158 109.307 ( 0.353 0.000 -0.999) 1.060 ======================= Grid point 79 (27/72) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 8.438 0.000 5.193) 9.908 0.627 ( 10.891 0.000 3.949) 11.585 0.832 ( -3.325 0.000 -4.793) 5.834 0.927 ( 2.343 0.000 -5.740) 6.199 1.063 ( -4.161 0.000 7.566) 8.634 1.194 ( -1.597 0.000 0.387) 1.644 1.239 ( -2.517 0.000 -0.469) 2.561 1.269 ( 10.438 0.000 9.091) 13.842 1.362 ( 1.025 0.000 -2.156) 2.387 1.544 ( 3.679 0.000 2.556) 4.480 1.660 ( -1.685 0.000 -1.618) 2.336 1.663 ( -0.935 0.000 -3.206) 3.339 1.827 ( -4.169 0.000 -0.010) 4.169 1.904 ( 10.283 0.000 -8.206) 13.156 2.151 ( -8.219 0.000 5.520) 9.901 2.258 ( -0.595 0.000 4.388) 4.428 2.265 ( 0.945 0.000 -1.779) 2.014 2.360 ( 0.599 0.000 0.426) 0.735 2.364 ( -2.172 0.000 -2.420) 3.252 2.385 ( -0.476 0.000 -0.437) 0.647 2.455 ( -1.026 0.000 0.025) 1.027 2.560 ( -6.535 0.000 -4.492) 7.930 3.579 ( 3.095 0.000 1.235) 3.332 3.618 ( 1.345 0.000 0.530) 1.446 6.835 ( 1.554 0.000 0.495) 1.631 6.852 ( 1.919 0.000 0.623) 2.018 7.269 ( 0.314 0.000 2.820) 2.838 7.486 ( -7.321 0.000 -4.851) 8.782 7.825 ( 0.054 0.000 0.015) 0.056 7.826 ( 0.022 0.000 -0.012) 0.025 8.151 ( 0.411 0.000 -0.201) 0.457 8.160 ( -0.072 0.000 -0.323) 0.331 8.201 ( -0.011 0.000 0.082) 0.082 8.206 ( -0.212 0.000 -0.086) 0.229 8.916 ( 7.111 0.000 7.212) 10.128 9.275 ( -7.719 0.000 -6.531) 10.111 13.973 ( 1.859 0.000 0.753) 2.005 14.031 ( -0.262 0.000 -1.484) 1.507 14.193 ( 1.785 0.000 1.787) 2.526 14.268 ( -1.103 0.000 -1.055) 1.527 15.801 ( 4.424 0.000 2.965) 5.326 16.020 ( -5.435 0.000 9.820) 11.223 16.142 ( 6.982 0.000 -8.937) 11.341 16.435 ( -6.373 0.000 -6.061) 8.795 109.253 ( 0.557 0.000 0.303) 0.634 109.264 ( 0.033 0.000 0.036) 0.049 109.290 ( 0.087 0.000 -0.114) 0.144 109.304 ( -0.467 0.000 -0.648) 0.798 ======================= Grid point 80 (28/72) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -6.910 0.000 0.982) 6.980 0.721 ( 6.910 0.000 0.982) 6.980 0.840 ( -8.854 0.000 1.988) 9.075 0.840 ( 8.854 0.000 1.988) 9.075 1.127 ( -8.407 0.000 0.431) 8.418 1.127 ( 8.407 0.000 0.431) 8.418 1.194 ( -1.424 0.000 -1.166) 1.840 1.194 ( 1.424 0.000 -1.166) 1.840 1.612 ( -2.769 0.000 0.499) 2.814 1.612 ( 2.769 0.000 0.499) 2.814 1.630 ( -5.327 0.000 -1.768) 5.613 1.630 ( 5.327 0.000 -1.768) 5.613 1.849 ( -10.406 0.000 6.433) 12.234 1.849 ( 10.406 0.000 6.433) 12.234 2.171 ( -8.646 0.000 -2.468) 8.991 2.171 ( 8.646 0.000 -2.468) 8.991 2.304 ( -2.240 0.000 -3.670) 4.299 2.304 ( 2.240 0.000 -3.670) 4.299 2.373 ( -0.607 0.000 -0.051) 0.609 2.373 ( 0.607 0.000 -0.051) 0.609 2.469 ( -2.502 0.000 -0.344) 2.526 2.469 ( 2.502 0.000 -0.344) 2.526 3.624 ( -0.951 0.000 0.998) 1.378 3.624 ( 0.951 0.000 0.998) 1.378 6.864 ( -0.762 0.000 1.222) 1.440 6.864 ( 0.762 0.000 1.222) 1.440 7.338 ( -5.844 0.000 -2.489) 6.352 7.338 ( 5.844 0.000 -2.489) 6.352 7.826 ( -0.019 0.000 0.002) 0.019 7.826 ( 0.019 0.000 0.002) 0.019 8.158 ( -0.193 0.000 -0.230) 0.301 8.158 ( 0.193 0.000 -0.230) 0.301 8.202 ( -0.120 0.000 -0.002) 0.120 8.202 ( 0.120 0.000 -0.002) 0.120 9.089 ( -8.966 0.000 0.794) 9.001 9.089 ( 8.966 0.000 0.794) 9.001 14.011 ( -1.526 0.000 0.002) 1.526 14.011 ( 1.526 0.000 0.002) 1.526 14.235 ( -1.946 0.000 -0.002) 1.946 14.235 ( 1.946 0.000 -0.002) 1.946 15.904 ( -5.274 0.000 6.476) 8.352 15.904 ( 5.274 0.000 6.476) 8.352 16.291 ( -7.016 0.000 -6.943) 9.870 16.291 ( 7.016 0.000 -6.943) 9.870 109.262 ( -0.265 0.000 0.190) 0.326 109.262 ( 0.265 0.000 0.190) 0.326 109.294 ( -0.347 0.000 -0.322) 0.474 109.294 ( 0.347 0.000 -0.322) 0.474 ======================= Grid point 84 (29/72) ======================= q-point: ( 0.00 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 0.000 6.258 11.096) 12.739 0.397 ( 0.000 8.020 11.476) 14.001 0.790 ( 0.000 18.401 7.873) 20.015 0.941 ( 0.000 4.919 -12.015) 12.983 0.964 ( 0.000 7.611 -2.737) 8.088 1.199 ( 0.000 -1.312 6.938) 7.061 1.361 ( 0.000 5.494 0.753) 5.545 1.415 ( 0.000 5.692 -1.057) 5.789 1.422 ( 0.000 3.966 5.490) 6.773 1.559 ( 0.000 5.393 -12.327) 13.455 1.685 ( 0.000 0.411 7.052) 7.064 1.693 ( 0.000 1.414 -7.841) 7.968 1.936 ( 0.000 12.265 -13.082) 17.933 1.965 ( 0.000 -1.456 -0.262) 1.479 2.013 ( 0.000 -0.469 5.211) 5.232 2.255 ( 0.000 -2.603 -2.793) 3.818 2.329 ( 0.000 -1.751 -0.218) 1.764 2.342 ( 0.000 -2.071 2.516) 3.259 2.445 ( 0.000 -2.026 -0.610) 2.116 2.489 ( 0.000 1.860 -0.048) 1.861 2.619 ( 0.000 10.141 3.671) 10.785 2.718 ( 0.000 -0.378 3.749) 3.768 3.448 ( 0.000 -2.125 1.121) 2.402 3.509 ( 0.000 -2.853 -0.994) 3.021 6.761 ( 0.000 -1.768 0.265) 1.788 6.785 ( 0.000 -1.803 -0.546) 1.884 7.267 ( 0.000 -10.003 7.213) 12.333 7.420 ( 0.000 -8.671 -0.844) 8.712 7.834 ( 0.000 -1.505 1.838) 2.376 7.964 ( 0.000 -7.055 -3.683) 7.958 8.130 ( 0.000 -7.094 2.202) 7.428 8.155 ( 0.000 -6.854 0.624) 6.882 8.302 ( 0.000 13.335 0.436) 13.342 8.482 ( 0.000 22.968 -10.157) 25.113 8.944 ( 0.000 1.324 1.352) 1.893 8.979 ( 0.000 -1.845 2.526) 3.128 14.168 ( 0.000 9.207 2.530) 9.549 14.295 ( 0.000 16.603 1.538) 16.674 14.352 ( 0.000 6.144 -1.306) 6.282 14.825 ( 0.000 44.538 -39.687) 59.655 15.715 ( 0.000 2.464 0.548) 2.524 15.786 ( 0.000 2.791 -2.578) 3.799 16.191 ( 0.000 -4.220 8.139) 9.168 16.533 ( 0.000 -5.129 -5.143) 7.263 109.233 ( 0.000 -0.351 0.408) 0.538 109.260 ( 0.000 -0.573 -0.607) 0.835 109.275 ( 0.000 -1.151 0.541) 1.272 109.281 ( 0.000 -0.758 0.147) 0.772 ======================= Grid point 85 (30/72) ======================= q-point: ( 0.17 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 8.392 5.683 6.555) 12.071 0.586 ( 9.663 10.160 6.922) 15.637 0.858 ( 3.854 4.225 -3.592) 6.753 0.928 ( 2.555 8.983 -1.873) 9.525 1.038 ( 6.424 10.019 1.515) 11.997 1.175 ( -2.264 0.848 6.205) 6.659 1.323 ( -4.227 5.557 0.312) 6.989 1.370 ( -1.079 5.994 0.844) 6.149 1.489 ( 4.389 2.998 2.192) 5.750 1.531 ( -5.277 2.912 -1.098) 6.126 1.680 ( 0.619 2.604 -6.173) 6.728 1.720 ( 3.904 1.679 -4.035) 5.860 1.852 ( -4.623 8.511 -5.384) 11.081 1.939 ( -4.077 1.777 -4.670) 6.449 2.081 ( 4.396 -2.427 5.378) 7.358 2.250 ( -1.863 -3.033 0.714) 3.631 2.264 ( -2.411 -2.503 1.527) 3.796 2.357 ( -0.339 -1.657 -0.898) 1.915 2.424 ( -0.968 -1.404 -0.089) 1.707 2.457 ( -1.918 -0.144 -1.020) 2.177 2.579 ( -2.589 10.509 3.967) 11.528 2.711 ( -2.123 4.695 -0.613) 5.189 3.477 ( 2.444 -2.728 1.212) 3.858 3.532 ( 1.760 -3.715 -0.471) 4.137 6.780 ( 1.671 -2.093 0.229) 2.688 6.791 ( 0.669 -1.802 -0.289) 1.943 7.239 ( -1.528 -5.869 5.765) 8.368 7.425 ( -0.405 -9.968 -2.202) 10.216 7.821 ( -1.015 -1.747 1.319) 2.413 7.916 ( -4.316 -2.836 -2.814) 5.881 8.090 ( -1.869 -9.690 2.752) 10.245 8.144 ( -1.108 -6.951 0.035) 7.039 8.305 ( 0.311 13.405 0.370) 13.414 8.396 ( -4.015 20.512 -3.707) 21.227 8.891 ( 3.026 7.059 6.144) 9.835 9.211 ( 7.321 -7.038 -7.139) 12.413 14.157 ( -0.923 9.260 1.692) 9.459 14.277 ( -2.146 15.241 0.608) 15.404 14.350 ( -0.217 6.499 -0.919) 6.568 14.517 ( -16.288 35.232 -14.212) 41.335 15.738 ( 2.657 1.654 0.397) 3.155 15.968 ( 9.393 1.878 -5.430) 11.010 16.132 ( -4.238 -2.359 6.098) 7.792 16.498 ( -3.253 -4.616 -5.406) 7.818 109.237 ( 0.389 -0.387 0.361) 0.657 109.257 ( -0.115 -0.604 -0.223) 0.654 109.280 ( 0.186 -0.799 0.011) 0.820 109.288 ( 0.397 -1.449 -0.267) 1.526 ======================= Grid point 86 (31/72) ======================= q-point: ( 0.33 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 10.047 2.494 4.005) 11.099 0.750 ( 7.006 14.451 3.650) 16.469 0.893 ( -0.202 4.977 -3.041) 5.836 1.003 ( 3.925 1.831 -0.816) 4.407 1.090 ( -5.866 8.245 2.140) 10.342 1.203 ( -0.621 2.010 3.754) 4.303 1.271 ( 1.992 3.660 -1.177) 4.330 1.377 ( -0.357 2.895 -0.115) 2.919 1.415 ( 2.312 9.880 1.997) 10.342 1.590 ( 4.663 3.358 1.398) 5.914 1.654 ( -1.939 -0.165 -2.327) 3.033 1.750 ( -1.760 6.657 -1.961) 7.160 1.821 ( -5.199 0.406 -0.320) 5.225 1.898 ( 6.614 0.085 -5.787) 8.789 2.103 ( -3.897 -2.827 4.335) 6.479 2.209 ( -1.348 -3.090 2.228) 4.041 2.241 ( 0.651 -2.334 -1.548) 2.875 2.326 ( -2.295 -2.307 -3.098) 4.493 2.411 ( -0.063 -1.829 1.011) 2.091 2.438 ( -0.390 -1.487 -0.479) 1.610 2.536 ( -0.837 13.026 1.648) 13.157 2.635 ( -4.285 10.164 -2.334) 11.275 3.534 ( 2.541 -3.900 1.026) 4.766 3.566 ( 1.126 -4.523 0.262) 4.669 6.813 ( 1.271 -2.106 0.356) 2.485 6.820 ( 1.652 -2.801 0.526) 3.294 7.231 ( 1.046 -3.253 1.933) 3.926 7.381 ( -3.756 -7.819 -3.299) 9.281 7.800 ( -0.769 -2.428 0.696) 2.640 7.830 ( -2.939 -1.249 -0.256) 3.203 8.075 ( 0.184 -10.959 1.317) 11.039 8.116 ( -1.408 -8.462 -0.221) 8.581 8.314 ( 0.524 13.678 0.152) 13.689 8.347 ( -1.286 16.414 -1.022) 16.496 9.001 ( 6.420 7.143 4.092) 10.439 9.245 ( -2.865 -1.378 -4.856) 5.804 14.135 ( -0.960 9.071 0.478) 9.134 14.182 ( -4.800 15.783 -0.892) 16.521 14.344 ( -0.244 7.563 -0.476) 7.582 14.354 ( -1.730 15.402 -1.297) 15.553 15.810 ( 3.875 0.899 3.354) 5.203 16.000 ( -4.741 -1.950 9.388) 10.696 16.158 ( 5.984 1.304 -8.732) 10.666 16.404 ( -5.339 -2.967 -6.026) 8.580 109.248 ( 0.507 -0.475 0.240) 0.735 109.257 ( 0.026 -0.656 0.003) 0.656 109.282 ( 0.014 -0.824 -0.106) 0.831 109.289 ( -0.253 -1.351 -0.372) 1.424 ======================= Grid point 87 (32/72) ======================= q-point: (-0.50 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -5.721 3.868 3.800) 7.882 0.813 ( 5.721 3.868 3.800) 7.882 0.929 ( -8.356 11.081 1.444) 13.953 0.929 ( 8.356 11.081 1.444) 13.953 1.119 ( -5.877 1.404 -0.581) 6.070 1.119 ( 5.877 1.404 -0.581) 6.070 1.292 ( -2.424 6.881 -2.337) 7.661 1.292 ( 2.424 6.881 -2.337) 7.661 1.601 ( -4.822 -0.726 -1.367) 5.064 1.601 ( 4.822 -0.726 -1.367) 5.064 1.684 ( -4.211 5.019 -0.519) 6.572 1.684 ( 4.211 5.019 -0.519) 6.572 1.844 ( -8.000 -0.032 5.680) 9.811 1.844 ( 8.000 -0.032 5.680) 9.811 2.137 ( -5.753 -2.158 -1.689) 6.373 2.137 ( 5.753 -2.158 -1.689) 6.373 2.273 ( -2.216 -2.476 -3.258) 4.654 2.273 ( 2.216 -2.476 -3.258) 4.654 2.424 ( -0.905 -1.767 1.077) 2.259 2.424 ( 0.905 -1.767 1.077) 2.259 2.557 ( -2.642 12.876 -0.810) 13.169 2.557 ( 2.642 12.876 -0.810) 13.169 3.571 ( -0.770 -4.625 0.701) 4.741 3.571 ( 0.770 -4.625 0.701) 4.741 6.834 ( -0.411 -2.760 0.868) 2.922 6.834 ( 0.411 -2.760 0.868) 2.922 7.289 ( -4.165 -4.309 -1.819) 6.263 7.289 ( 4.165 -4.309 -1.819) 6.263 7.796 ( -0.521 -2.430 0.484) 2.532 7.796 ( 0.521 -2.430 0.484) 2.532 8.089 ( -1.036 -10.084 0.238) 10.140 8.089 ( 1.036 -10.084 0.238) 10.140 8.327 ( -0.705 14.479 -0.240) 14.498 8.327 ( 0.705 14.479 -0.240) 14.498 9.140 ( -6.301 4.413 -0.024) 7.693 9.140 ( 6.301 4.413 -0.024) 7.693 14.128 ( -0.654 10.525 -0.002) 10.545 14.128 ( 0.654 10.525 -0.002) 10.545 14.341 ( -0.057 9.728 -0.350) 9.734 14.341 ( 0.057 9.728 -0.350) 9.734 15.899 ( -4.513 -0.475 6.512) 7.937 15.899 ( 4.513 -0.475 6.512) 7.937 16.283 ( -5.859 -0.771 -6.943) 9.118 16.283 ( 5.859 -0.771 -6.943) 9.118 109.256 ( -0.202 -0.594 0.117) 0.638 109.256 ( 0.202 -0.594 0.117) 0.638 109.283 ( -0.181 -1.051 -0.209) 1.087 109.283 ( 0.181 -1.051 -0.209) 1.087 ======================= Grid point 91 (33/72) ======================= q-point: ( 0.00 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.000 9.251 5.155) 10.590 0.619 ( 0.000 12.229 6.624) 13.908 1.033 ( 0.000 4.550 -11.849) 12.693 1.048 ( 0.000 9.976 -6.212) 11.752 1.165 ( 0.000 -1.137 4.766) 4.900 1.329 ( 0.000 22.091 7.032) 23.183 1.466 ( 0.000 -0.752 0.227) 0.786 1.501 ( 0.000 7.420 0.532) 7.439 1.548 ( 0.000 6.446 -1.230) 6.562 1.705 ( 0.000 1.930 6.235) 6.527 1.706 ( 0.000 9.201 -7.686) 11.989 1.755 ( 0.000 3.264 0.637) 3.326 1.922 ( 0.000 -2.018 -0.411) 2.059 2.058 ( 0.000 4.883 3.814) 6.196 2.098 ( 0.000 3.405 -9.420) 10.017 2.204 ( 0.000 -2.293 -0.078) 2.294 2.282 ( 0.000 -4.117 3.987) 5.731 2.284 ( 0.000 -2.214 -1.192) 2.515 2.349 ( 0.000 -4.909 -1.992) 5.298 2.430 ( 0.000 -4.543 -1.523) 4.791 2.880 ( 0.000 12.641 3.824) 13.207 2.916 ( 0.000 16.415 0.951) 16.442 3.398 ( 0.000 -2.397 0.791) 2.524 3.439 ( 0.000 -3.496 -0.675) 3.561 6.719 ( 0.000 -2.170 0.257) 2.185 6.738 ( 0.000 -2.505 -0.435) 2.542 7.135 ( 0.000 -4.644 2.992) 5.525 7.241 ( 0.000 -8.325 -1.169) 8.407 7.755 ( 0.000 -6.189 -0.118) 6.190 7.761 ( 0.000 -11.590 -0.230) 11.592 7.911 ( 0.000 -14.515 1.881) 14.637 7.949 ( 0.000 -9.064 0.452) 9.075 8.634 ( 0.000 17.253 2.099) 17.380 8.858 ( 0.000 14.428 -7.006) 16.039 9.047 ( 0.000 7.849 0.575) 7.870 9.060 ( 0.000 7.650 1.023) 7.718 14.326 ( 0.000 7.181 4.919) 8.704 14.507 ( 0.000 8.271 -1.059) 8.339 14.768 ( 0.000 25.899 2.778) 26.048 15.382 ( 0.000 15.430 -24.675) 29.102 15.785 ( 0.000 4.204 0.455) 4.229 15.857 ( 0.000 3.713 -2.830) 4.668 16.085 ( 0.000 -5.728 7.456) 9.403 16.385 ( 0.000 -9.021 -4.360) 10.019 109.223 ( 0.000 -0.589 0.314) 0.667 109.244 ( 0.000 -0.944 -0.456) 1.049 109.252 ( 0.000 -1.132 0.362) 1.188 109.260 ( 0.000 -1.171 0.033) 1.172 ======================= Grid point 92 (34/72) ======================= q-point: ( 0.17 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 5.255 8.624 4.703) 11.140 0.759 ( 10.796 8.267 5.091) 14.520 0.993 ( -0.563 8.394 -8.733) 12.126 1.070 ( -0.746 3.807 0.028) 3.879 1.206 ( 3.008 2.370 -1.313) 4.049 1.350 ( 1.842 16.964 4.542) 17.658 1.437 ( -3.230 4.355 -0.788) 5.479 1.517 ( 1.214 8.981 2.436) 9.384 1.541 ( 0.809 3.475 -2.669) 4.455 1.643 ( -2.837 5.419 3.541) 7.068 1.725 ( -0.738 3.455 -0.226) 3.540 1.811 ( 3.167 4.816 -2.214) 6.175 1.873 ( -2.656 -0.139 -1.796) 3.209 2.039 ( -1.377 -0.452 -0.160) 1.458 2.097 ( -1.452 6.014 -4.329) 7.550 2.209 ( -0.919 -0.864 1.437) 1.913 2.209 ( -2.712 -1.677 0.327) 3.205 2.310 ( -0.193 -2.774 -0.387) 2.808 2.356 ( 0.008 -4.173 -0.358) 4.188 2.369 ( -3.051 -5.733 -0.404) 6.507 2.859 ( -0.908 15.023 3.144) 15.375 2.935 ( 0.334 14.655 -0.012) 14.659 3.414 ( 1.377 -2.951 0.721) 3.335 3.448 ( 0.740 -4.045 -0.457) 4.138 6.730 ( 0.941 -2.613 0.264) 2.790 6.744 ( 0.486 -2.635 -0.277) 2.693 7.138 ( 0.362 -4.301 2.378) 4.927 7.238 ( -0.347 -8.310 -1.402) 8.435 7.740 ( -0.925 -7.236 0.378) 7.304 7.773 ( 0.621 -9.187 -0.718) 9.236 7.868 ( -3.376 -11.575 2.291) 12.273 7.929 ( -1.749 -10.930 -0.062) 11.069 8.636 ( 0.239 17.190 1.833) 17.289 8.785 ( -4.435 16.444 -3.333) 17.355 9.069 ( 3.454 9.423 1.354) 10.127 9.175 ( 5.986 2.723 -2.594) 7.070 14.331 ( 0.387 8.161 4.041) 9.115 14.496 ( -0.780 8.209 -1.129) 8.323 14.713 ( -4.874 23.558 1.731) 24.119 15.079 ( -20.303 19.920 -13.639) 31.544 15.785 ( 1.871 2.720 1.762) 3.743 15.983 ( 2.401 -1.508 3.624) 4.601 16.089 ( 2.692 -0.956 -2.851) 4.036 16.367 ( -1.658 -7.912 -4.816) 9.410 109.226 ( 0.295 -0.657 0.250) 0.762 109.241 ( -0.184 -0.972 -0.186) 1.006 109.255 ( 0.189 -1.428 0.084) 1.443 109.261 ( 0.015 -1.224 -0.056) 1.225 ======================= Grid point 93 (35/72) ======================= q-point: ( 0.33 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 7.406 5.498 5.512) 10.745 0.981 ( 3.220 4.179 3.490) 6.326 1.014 ( 4.772 6.295 1.595) 8.059 1.048 ( 2.084 7.804 -0.628) 8.102 1.237 ( -0.780 2.139 -2.813) 3.619 1.361 ( -3.404 12.899 -2.263) 13.531 1.385 ( 0.689 7.902 -1.622) 8.096 1.485 ( -3.589 5.254 -0.807) 6.414 1.601 ( 3.927 6.298 -0.042) 7.422 1.621 ( 0.068 3.404 -0.257) 3.414 1.718 ( -0.031 5.247 1.550) 5.471 1.778 ( 0.224 -0.398 3.394) 3.424 1.909 ( 0.222 3.470 -3.364) 4.838 1.964 ( -6.161 5.668 -2.997) 8.892 2.062 ( 1.072 0.093 3.105) 3.286 2.176 ( -0.626 -2.433 -1.023) 2.713 2.183 ( -1.535 0.155 -0.177) 1.553 2.269 ( -2.470 -3.180 -2.328) 4.651 2.344 ( 0.615 -3.797 1.576) 4.157 2.369 ( 0.036 -4.183 0.199) 4.188 2.852 ( 0.358 16.523 1.661) 16.610 2.917 ( -1.730 15.641 -0.696) 15.752 3.446 ( 1.391 -4.147 0.472) 4.399 3.463 ( 0.556 -4.848 -0.102) 4.880 6.752 ( 0.982 -3.528 0.323) 3.676 6.756 ( 0.623 -3.169 0.066) 3.231 7.153 ( 1.169 -4.097 0.865) 4.348 7.221 ( -1.319 -7.338 -1.529) 7.611 7.723 ( -0.419 -5.802 0.951) 5.894 7.769 ( -1.839 -4.410 0.105) 4.779 7.816 ( -0.157 -13.264 1.317) 13.330 7.884 ( -2.273 -12.029 -0.621) 12.258 8.645 ( 0.666 17.084 1.180) 17.138 8.710 ( -2.693 17.320 -0.931) 17.553 9.161 ( 4.668 7.795 0.731) 9.115 9.258 ( 1.560 2.521 -2.669) 3.989 14.342 ( 0.846 10.653 2.171) 10.905 14.482 ( -1.469 11.124 -2.628) 11.525 14.583 ( -5.689 16.944 1.817) 17.966 14.733 ( -10.717 18.686 -4.373) 21.981 15.834 ( 2.391 1.243 4.265) 5.045 15.947 ( -3.157 -3.056 8.170) 9.277 16.180 ( 4.122 0.462 -7.726) 8.769 16.319 ( -2.731 -5.162 -5.748) 8.194 109.234 ( 0.359 -0.824 0.085) 0.903 109.239 ( -0.008 -1.050 -0.026) 1.051 109.256 ( -0.097 -1.688 -0.003) 1.690 109.259 ( -0.149 -1.282 -0.101) 1.295 ======================= Grid point 94 (36/72) ======================= q-point: (-0.50 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -6.781 3.313 6.449) 9.927 0.882 ( 6.781 3.313 6.449) 9.927 1.126 ( -2.354 7.136 1.299) 7.626 1.126 ( 2.354 7.136 1.299) 7.626 1.247 ( -5.740 7.863 -1.905) 9.920 1.247 ( 5.740 7.863 -1.905) 9.920 1.420 ( -2.615 6.749 -4.929) 8.757 1.420 ( 2.615 6.749 -4.929) 8.757 1.625 ( -0.677 3.259 -1.172) 3.529 1.625 ( 0.677 3.259 -1.172) 3.529 1.789 ( -5.625 3.903 -0.329) 6.854 1.789 ( 5.625 3.903 -0.329) 6.854 1.868 ( -3.626 2.820 4.106) 6.161 1.868 ( 3.626 2.820 4.106) 6.161 2.119 ( -3.057 1.158 0.037) 3.269 2.119 ( 3.057 1.158 0.037) 3.269 2.213 ( -2.565 -2.950 -2.847) 4.835 2.213 ( 2.565 -2.950 -2.847) 4.835 2.361 ( -0.711 -3.726 1.270) 4.001 2.361 ( 0.711 -3.726 1.270) 4.001 2.876 ( -1.792 16.787 0.034) 16.882 2.876 ( 1.792 16.787 0.034) 16.882 3.466 ( -0.417 -4.959 0.183) 4.980 3.466 ( 0.417 -4.959 0.183) 4.980 6.764 ( -0.056 -3.783 0.323) 3.797 6.764 ( 0.056 -3.783 0.323) 3.797 7.186 ( -1.810 -5.293 -0.739) 5.643 7.186 ( 1.810 -5.293 -0.739) 5.643 7.730 ( -1.166 -4.594 1.288) 4.912 7.730 ( 1.166 -4.594 1.288) 4.912 7.840 ( -1.798 -12.561 -0.435) 12.696 7.840 ( 1.798 -12.561 -0.435) 12.696 8.667 ( -1.445 17.152 0.305) 17.216 8.667 ( 1.445 17.152 0.305) 17.216 9.244 ( -2.665 5.238 -0.911) 5.947 9.244 ( 2.665 5.238 -0.911) 5.947 14.389 ( -4.207 13.956 0.058) 14.577 14.389 ( 4.207 13.956 0.058) 14.577 14.588 ( -4.157 13.330 -0.857) 13.989 14.588 ( 4.157 13.330 -0.857) 13.989 15.885 ( -2.582 -0.905 6.503) 7.055 15.885 ( 2.582 -0.905 6.503) 7.055 16.256 ( -3.235 -2.041 -6.648) 7.670 16.256 ( 3.235 -2.041 -6.648) 7.670 109.239 ( -0.067 -1.028 -0.020) 1.030 109.239 ( 0.067 -1.028 -0.020) 1.030 109.256 ( -0.133 -1.491 -0.013) 1.497 109.256 ( 0.133 -1.491 -0.013) 1.497 ======================= Grid point 98 (37/72) ======================= q-point: ( 0.00 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 0.000 9.927 0.556) 9.942 0.833 ( 0.000 7.670 -1.029) 7.739 1.121 ( 0.000 -1.242 5.497) 5.636 1.169 ( 0.000 9.497 -4.387) 10.461 1.296 ( 0.000 12.412 -5.248) 13.475 1.420 ( 0.000 -2.809 -1.926) 3.406 1.633 ( 0.000 2.728 0.876) 2.865 1.638 ( 0.000 5.113 -1.110) 5.232 1.731 ( 0.000 12.611 1.742) 12.731 1.766 ( 0.000 -0.416 3.438) 3.463 1.788 ( 0.000 7.946 3.578) 8.715 1.883 ( 0.000 0.989 1.471) 1.772 1.933 ( 0.000 8.200 -2.542) 8.584 2.098 ( 0.000 -1.851 -5.586) 5.884 2.146 ( 0.000 -3.327 2.262) 4.024 2.164 ( 0.000 0.534 1.895) 1.969 2.187 ( 0.000 -0.990 1.783) 2.040 2.238 ( 0.000 -2.925 0.443) 2.958 2.291 ( 0.000 -0.773 -1.475) 1.665 2.372 ( 0.000 -0.990 -4.136) 4.253 3.142 ( 0.000 11.504 2.092) 11.692 3.227 ( 0.000 12.305 -1.386) 12.383 3.380 ( 0.000 1.657 0.924) 1.898 3.395 ( 0.000 0.614 0.431) 0.750 6.682 ( 0.000 -1.268 0.137) 1.275 6.692 ( 0.000 -1.869 -0.222) 1.882 7.047 ( 0.000 -4.433 0.872) 4.518 7.082 ( 0.000 -7.532 -0.427) 7.544 7.534 ( 0.000 -9.587 -0.101) 9.587 7.543 ( 0.000 -12.157 -0.638) 12.174 7.701 ( 0.000 -6.584 2.239) 6.954 7.774 ( 0.000 -8.143 -0.581) 8.164 8.960 ( 0.000 14.138 1.827) 14.255 9.099 ( 0.000 9.659 -3.284) 10.202 9.216 ( 0.000 7.797 0.312) 7.803 9.227 ( 0.000 7.719 0.124) 7.720 14.462 ( 0.000 6.141 5.045) 7.947 14.661 ( 0.000 6.350 -1.532) 6.532 15.266 ( 0.000 21.718 2.094) 21.819 15.599 ( 0.000 7.223 -10.826) 13.014 15.879 ( 0.000 4.804 0.071) 4.805 15.916 ( 0.000 1.013 0.722) 1.243 15.982 ( 0.000 -2.843 1.935) 3.439 16.179 ( 0.000 -10.683 -3.104) 11.125 109.210 ( 0.000 -0.647 0.202) 0.678 109.223 ( 0.000 -1.004 -0.277) 1.042 109.229 ( 0.000 -1.066 0.192) 1.083 109.235 ( 0.000 -1.189 -0.031) 1.189 ======================= Grid point 99 (38/72) ======================= q-point: ( 0.17 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 2.825 8.530 1.807) 9.166 0.919 ( 7.208 6.062 -1.284) 9.505 1.079 ( -2.120 0.848 3.398) 4.094 1.220 ( 2.422 9.744 -1.534) 10.157 1.311 ( 1.269 9.344 -4.270) 10.351 1.418 ( 0.154 -2.091 -2.574) 3.320 1.614 ( -1.310 2.450 -0.546) 2.831 1.633 ( -1.218 7.148 -1.267) 7.360 1.725 ( -1.968 3.995 1.064) 4.579 1.756 ( 1.878 4.864 3.845) 6.478 1.776 ( -1.453 7.827 3.657) 8.760 1.879 ( -2.138 2.486 1.641) 3.667 1.956 ( 3.004 7.167 -2.260) 8.093 2.031 ( -3.673 -0.295 -1.351) 3.925 2.110 ( -1.689 -2.294 0.852) 2.974 2.190 ( 0.039 -2.668 -0.229) 2.678 2.217 ( 0.575 -1.638 -0.672) 1.861 2.254 ( 1.127 -2.434 -0.556) 2.739 2.286 ( -0.439 0.289 0.048) 0.527 2.323 ( -3.179 1.423 -1.994) 4.014 3.149 ( 0.652 12.304 1.986) 12.480 3.229 ( 0.033 12.305 -1.108) 12.355 3.383 ( 0.242 0.436 0.498) 0.705 3.395 ( 0.012 0.457 0.278) 0.535 6.684 ( 0.203 -1.628 0.151) 1.647 6.693 ( 0.115 -2.082 -0.181) 2.093 7.052 ( 0.474 -4.464 0.681) 4.541 7.082 ( 0.026 -7.313 -0.414) 7.325 7.535 ( 0.108 -9.737 0.045) 9.738 7.549 ( 0.421 -11.761 -0.317) 11.773 7.690 ( -0.874 -5.902 1.766) 6.222 7.755 ( -1.699 -7.434 -0.582) 7.647 8.961 ( 0.094 14.011 1.732) 14.118 9.066 ( -2.297 11.255 -1.732) 11.616 9.245 ( 2.274 7.363 -0.172) 7.708 9.268 ( 3.082 5.334 -0.798) 6.212 14.488 ( 2.389 7.152 4.084) 8.575 14.651 ( -0.501 6.560 -1.183) 6.684 15.170 ( -8.522 20.081 1.019) 21.839 15.398 ( -15.583 12.535 -8.399) 21.691 15.838 ( 0.092 1.957 3.931) 4.392 15.921 ( -1.208 -3.094 5.455) 6.386 16.088 ( 5.401 -0.004 -5.425) 7.655 16.187 ( 0.595 -9.368 -3.738) 10.104 109.212 ( 0.138 -0.753 0.138) 0.777 109.220 ( -0.232 -0.990 -0.128) 1.025 109.227 ( -0.150 -1.255 0.158) 1.273 109.235 ( -0.047 -1.226 -0.116) 1.232 ======================= Grid point 100 (39/72) ======================= q-point: ( 0.33 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 4.705 5.867 4.587) 8.809 1.018 ( -2.135 1.374 5.928) 6.448 1.110 ( 8.290 1.899 -3.215) 9.092 1.259 ( 1.636 10.486 -1.686) 10.746 1.321 ( -0.587 8.067 -1.389) 8.206 1.415 ( -2.073 -2.652 -3.234) 4.668 1.591 ( 0.337 7.039 -1.044) 7.124 1.614 ( -0.380 7.492 -2.711) 7.976 1.681 ( -1.716 3.781 -0.039) 4.153 1.731 ( -1.414 1.473 1.287) 2.414 1.793 ( -1.429 5.816 1.876) 6.276 1.848 ( 1.588 3.204 2.025) 4.109 1.976 ( -1.682 2.678 -0.171) 3.168 2.004 ( -0.988 3.917 -0.012) 4.039 2.087 ( 0.806 -2.425 0.252) 2.567 2.154 ( -1.992 0.639 -2.154) 3.002 2.197 ( -1.170 -2.102 0.741) 2.518 2.257 ( -0.299 4.134 -1.149) 4.301 2.278 ( -0.889 -4.198 1.046) 4.416 2.306 ( 0.681 0.900 0.189) 1.144 3.170 ( 1.265 13.637 1.368) 13.764 3.223 ( -0.719 13.144 -0.513) 13.174 3.389 ( 0.289 -1.250 -0.004) 1.283 3.395 ( -0.029 -0.594 -0.020) 0.595 6.689 ( 0.274 -2.335 0.137) 2.355 6.695 ( 0.051 -2.526 -0.081) 2.528 7.065 ( 0.679 -4.784 0.270) 4.840 7.082 ( -0.084 -6.608 -0.326) 6.616 7.540 ( 0.419 -9.689 0.499) 9.711 7.556 ( 0.061 -11.316 0.381) 11.323 7.673 ( -0.455 -4.716 0.596) 4.775 7.713 ( -2.004 -6.047 -0.581) 6.397 8.966 ( 0.508 13.771 1.326) 13.844 9.019 ( -1.993 12.736 -0.352) 12.895 9.300 ( 2.579 5.561 -0.506) 6.151 9.326 ( 1.908 3.523 -1.346) 4.226 14.555 ( 3.824 9.991 2.213) 10.924 14.675 ( 3.480 8.219 -1.615) 9.071 14.935 ( -12.355 16.095 1.050) 20.317 15.080 ( -13.017 15.243 -4.288) 20.499 15.849 ( 0.525 -0.394 5.890) 5.927 15.888 ( -1.577 -1.971 5.509) 6.060 16.166 ( 2.264 -2.088 -5.961) 6.709 16.198 ( 0.286 -6.515 -4.924) 8.172 109.214 ( 0.017 -1.064 -0.008) 1.064 109.217 ( 0.038 -0.961 -0.050) 0.963 109.223 ( -0.153 -1.447 0.191) 1.467 109.232 ( -0.241 -1.313 -0.131) 1.342 ======================= Grid point 101 (40/72) ======================= q-point: (-0.50 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -4.349 3.016 6.306) 8.233 0.946 ( 4.349 3.016 6.306) 8.233 1.266 ( -3.869 0.373 -4.995) 6.329 1.266 ( 3.869 0.373 -4.995) 6.329 1.322 ( -3.623 8.146 1.654) 9.067 1.322 ( 3.623 8.146 1.654) 9.067 1.611 ( -0.928 9.426 -3.650) 10.150 1.611 ( 0.928 9.426 -3.650) 10.150 1.686 ( -2.241 2.105 -0.302) 3.090 1.686 ( 2.241 2.105 -0.302) 3.090 1.821 ( -3.936 -0.344 0.092) 3.952 1.821 ( 3.936 -0.344 0.092) 3.952 1.966 ( -1.333 6.415 2.390) 6.974 1.966 ( 1.333 6.415 2.390) 6.974 2.129 ( -1.525 -2.326 -1.415) 3.120 2.129 ( 1.525 -2.326 -1.415) 3.120 2.206 ( -2.416 1.722 1.922) 3.535 2.206 ( 2.416 1.722 1.922) 3.535 2.299 ( -1.141 -0.753 -0.623) 1.503 2.299 ( 1.141 -0.753 -0.623) 1.503 3.199 ( -1.394 14.024 0.345) 14.097 3.199 ( 1.394 14.024 0.345) 14.097 3.393 ( -0.151 -1.592 -0.143) 1.606 3.393 ( 0.151 -1.592 -0.143) 1.606 6.694 ( -0.152 -2.720 0.042) 2.724 6.694 ( 0.152 -2.720 0.042) 2.724 7.077 ( -0.426 -5.600 -0.100) 5.617 7.077 ( 0.426 -5.600 -0.100) 5.617 7.551 ( -0.472 -10.305 0.801) 10.346 7.551 ( 0.472 -10.305 0.801) 10.346 7.679 ( -1.030 -4.851 -0.358) 4.972 7.679 ( 1.030 -4.851 -0.358) 4.972 8.984 ( -1.251 13.439 0.605) 13.511 8.984 ( 1.251 13.439 0.605) 13.511 9.338 ( -0.737 3.832 -1.024) 4.034 9.338 ( 0.737 3.832 -1.024) 4.034 14.668 ( -7.034 13.049 0.040) 14.824 14.668 ( 7.034 13.049 0.040) 14.824 14.852 ( -7.942 11.982 -1.038) 14.412 14.852 ( 7.942 11.982 -1.038) 14.412 15.862 ( -0.869 -1.296 6.049) 6.247 15.862 ( 0.869 -1.296 6.049) 6.247 16.195 ( -0.658 -4.047 -5.691) 7.014 16.195 ( 0.658 -4.047 -5.691) 7.014 109.216 ( -0.147 -1.187 -0.012) 1.196 109.216 ( 0.147 -1.187 -0.012) 1.196 109.226 ( -0.309 -1.332 0.006) 1.367 109.226 ( 0.309 -1.332 0.006) 1.367 ======================= Grid point 105 (41/72) ======================= q-point: ( 0.00 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 0.000 6.740 -2.514) 7.193 0.937 ( 0.000 3.125 -3.523) 4.709 1.112 ( 0.000 1.147 5.195) 5.320 1.351 ( 0.000 -0.912 -2.984) 3.120 1.409 ( 0.000 9.592 2.428) 9.894 1.554 ( 0.000 12.100 -2.816) 12.423 1.664 ( 0.000 0.872 1.108) 1.410 1.684 ( 0.000 0.278 0.246) 0.371 1.771 ( 0.000 1.059 0.888) 1.382 1.820 ( 0.000 0.278 -0.563) 0.628 1.901 ( 0.000 1.723 2.763) 3.256 1.977 ( 0.000 4.571 0.709) 4.626 2.043 ( 0.000 -3.269 -1.998) 3.832 2.068 ( 0.000 0.527 -1.495) 1.585 2.115 ( 0.000 1.711 -0.767) 1.875 2.120 ( 0.000 1.835 0.451) 1.890 2.184 ( 0.000 -1.775 0.998) 2.036 2.218 ( 0.000 1.148 0.469) 1.240 2.295 ( 0.000 -0.436 0.336) 0.551 2.349 ( 0.000 -1.807 -1.631) 2.434 3.308 ( 0.000 5.337 -1.580) 5.566 3.346 ( 0.000 2.463 -2.767) 3.704 3.486 ( 0.000 7.346 3.105) 7.976 3.522 ( 0.000 8.071 1.682) 8.245 6.669 ( 0.000 -0.166 0.079) 0.184 6.674 ( 0.000 0.719 -0.102) 0.726 6.922 ( 0.000 -8.048 0.405) 8.058 6.939 ( 0.000 -6.107 -0.219) 6.111 7.375 ( 0.000 -3.771 0.313) 3.784 7.400 ( 0.000 -3.261 -0.591) 3.314 7.579 ( 0.000 -5.664 0.930) 5.740 7.615 ( 0.000 -7.460 -0.333) 7.467 9.200 ( 0.000 9.343 0.990) 9.396 9.264 ( 0.000 6.593 -1.275) 6.715 9.345 ( 0.000 4.531 0.120) 4.532 9.351 ( 0.000 4.111 -0.072) 4.111 14.583 ( 0.000 5.802 4.073) 7.089 14.756 ( 0.000 2.715 -1.694) 3.200 15.623 ( 0.000 12.769 -0.087) 12.769 15.683 ( 0.000 1.012 -1.999) 2.241 15.901 ( 0.000 0.264 1.257) 1.285 15.966 ( 0.000 -3.181 -0.969) 3.325 15.975 ( 0.000 -2.036 -0.499) 2.096 15.995 ( 0.000 1.728 -1.711) 2.432 109.198 ( 0.000 -0.488 0.103) 0.499 109.205 ( 0.000 -0.763 -0.134) 0.774 109.210 ( 0.000 -0.757 0.096) 0.763 109.214 ( 0.000 -0.884 -0.039) 0.885 ======================= Grid point 106 (42/72) ======================= q-point: ( 0.17 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 1.325 6.603 -1.241) 6.848 0.991 ( 4.404 1.657 -2.961) 5.559 1.093 ( -1.457 1.410 5.210) 5.590 1.354 ( -0.955 -3.661 -2.876) 4.752 1.436 ( 3.104 10.902 1.163) 11.395 1.542 ( -1.046 10.925 -3.113) 11.407 1.654 ( -0.109 2.381 0.955) 2.568 1.696 ( 0.624 0.057 0.522) 0.815 1.756 ( -1.062 1.113 1.203) 1.953 1.822 ( -0.212 3.130 -1.659) 3.548 1.880 ( -1.871 0.908 2.780) 3.472 1.951 ( -1.998 0.696 0.883) 2.293 2.022 ( -0.218 -0.551 -0.636) 0.869 2.053 ( -2.569 0.671 -1.697) 3.152 2.118 ( 0.341 3.851 0.260) 3.875 2.147 ( 1.711 -0.512 0.262) 1.805 2.173 ( 0.218 0.034 0.407) 0.463 2.216 ( -1.233 -0.735 -0.334) 1.474 2.314 ( 1.427 0.047 0.210) 1.443 2.338 ( -0.819 -0.914 -0.989) 1.576 3.322 ( 1.325 5.294 -1.322) 5.615 3.355 ( 0.881 2.556 -2.296) 3.547 3.472 ( -1.208 7.311 2.899) 7.957 3.514 ( -0.849 7.659 1.187) 7.797 6.668 ( -0.115 -0.188 0.056) 0.227 6.672 ( -0.231 0.592 -0.076) 0.640 6.926 ( 0.415 -7.907 0.379) 7.927 6.943 ( 0.262 -6.261 -0.201) 6.270 7.382 ( 0.609 -3.723 0.290) 3.783 7.403 ( 0.202 -3.257 -0.438) 3.293 7.576 ( -0.178 -5.420 0.770) 5.478 7.608 ( -0.602 -6.963 -0.320) 6.996 9.198 ( -0.133 9.241 0.998) 9.296 9.252 ( -0.983 7.128 -0.778) 7.238 9.358 ( 1.074 3.686 -0.269) 3.849 9.363 ( 1.027 3.428 -0.253) 3.587 14.624 ( 3.950 6.198 3.331) 8.070 14.755 ( 0.450 3.466 -0.963) 3.625 15.508 ( -10.385 12.790 -0.466) 16.482 15.600 ( -8.787 6.634 -4.995) 12.090 15.847 ( -3.256 0.918 5.008) 6.043 15.906 ( -1.324 0.478 1.854) 2.328 15.997 ( 2.207 -8.432 -1.804) 8.901 16.075 ( 2.576 -1.686 -3.319) 4.527 109.198 ( -0.069 -0.591 0.069) 0.599 109.202 ( -0.205 -0.730 -0.092) 0.764 109.206 ( -0.311 -0.813 0.144) 0.883 109.213 ( -0.142 -0.951 -0.102) 0.967 ======================= Grid point 107 (43/72) ======================= q-point: ( 0.33 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 2.154 5.359 1.520) 5.973 1.049 ( -1.417 1.741 4.913) 5.401 1.108 ( 4.911 -1.135 -2.960) 5.846 1.306 ( -3.433 -4.062 -3.294) 6.256 1.504 ( 1.697 9.947 0.525) 10.105 1.531 ( 1.037 9.531 -1.019) 9.641 1.673 ( 1.713 3.168 0.394) 3.623 1.704 ( 0.024 1.503 0.289) 1.531 1.737 ( -0.269 0.926 -0.554) 1.113 1.806 ( -1.038 5.956 -2.356) 6.488 1.837 ( -1.863 -1.131 1.980) 2.944 1.894 ( -3.874 3.523 -0.220) 5.241 2.013 ( 0.520 -3.810 0.703) 3.909 2.049 ( 2.007 0.911 -0.199) 2.213 2.108 ( -1.613 2.692 0.433) 3.169 2.145 ( -2.039 2.290 0.352) 3.086 2.181 ( 0.413 -0.409 0.170) 0.605 2.199 ( 0.069 -1.491 0.116) 1.497 2.325 ( -0.051 0.826 -0.196) 0.850 2.337 ( 0.375 0.597 -0.314) 0.772 3.360 ( 2.076 5.054 -0.683) 5.507 3.382 ( 1.701 2.999 -1.240) 3.665 3.441 ( -1.540 7.007 2.042) 7.460 3.484 ( -1.949 6.987 0.317) 7.261 6.665 ( -0.099 -0.156 0.007) 0.185 6.667 ( -0.190 0.301 -0.042) 0.359 6.937 ( 0.548 -7.591 0.279) 7.616 6.948 ( 0.139 -6.685 -0.102) 6.688 7.396 ( 0.652 -3.565 0.260) 3.634 7.407 ( 0.134 -3.280 -0.094) 3.284 7.574 ( 0.025 -5.002 0.362) 5.015 7.593 ( -0.756 -5.892 -0.259) 5.946 9.198 ( 0.208 8.982 0.857) 9.025 9.229 ( -1.107 7.932 -0.096) 8.009 9.382 ( 0.990 2.330 -0.604) 2.603 9.385 ( 0.869 2.055 -0.601) 2.311 14.742 ( 6.642 8.057 1.825) 10.600 14.816 ( 6.616 5.471 -0.538) 8.602 15.223 ( -14.869 12.131 0.443) 19.195 15.347 ( -13.893 10.440 -4.321) 17.907 15.821 ( 0.174 -0.949 5.688) 5.769 15.872 ( -1.797 -0.438 3.290) 3.774 16.048 ( 2.368 -7.429 -3.244) 8.445 16.103 ( 0.227 -4.547 -3.989) 6.053 109.195 ( -0.147 -0.755 0.031) 0.770 109.199 ( -0.301 -0.856 0.049) 0.909 109.200 ( -0.007 -0.814 0.056) 0.816 109.208 ( -0.281 -1.035 -0.130) 1.080 ======================= Grid point 108 (44/72) ======================= q-point: (-0.50 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( -2.087 3.191 3.725) 5.331 1.009 ( 2.087 3.191 3.725) 5.331 1.215 ( -4.868 -3.311 -3.671) 6.938 1.215 ( 4.868 -3.311 -3.671) 6.938 1.533 ( -1.437 9.626 1.817) 9.901 1.533 ( 1.437 9.626 1.817) 9.901 1.700 ( -0.502 0.629 -0.040) 0.806 1.700 ( 0.502 0.629 -0.040) 0.806 1.777 ( -3.108 4.920 -2.862) 6.485 1.777 ( 3.108 4.920 -2.862) 6.485 1.817 ( -1.153 2.006 -0.162) 2.320 1.817 ( 1.153 2.006 -0.162) 2.320 2.057 ( -2.762 -3.021 1.141) 4.250 2.057 ( 2.762 -3.021 1.141) 4.250 2.097 ( -2.224 3.272 0.369) 3.973 2.097 ( 2.224 3.272 0.369) 3.973 2.192 ( -0.659 -0.384 0.750) 1.070 2.192 ( 0.659 -0.384 0.750) 1.070 2.333 ( -0.572 1.238 -0.488) 1.449 2.333 ( 0.572 1.238 -0.488) 1.449 3.399 ( -1.416 3.968 0.363) 4.228 3.399 ( 1.416 3.968 0.363) 4.228 3.436 ( -2.174 6.868 -0.173) 7.206 3.436 ( 2.174 6.868 -0.173) 7.206 6.664 ( -0.028 0.017 -0.025) 0.041 6.664 ( 0.028 0.017 -0.025) 0.041 6.946 ( -0.277 -7.185 0.092) 7.191 6.946 ( 0.277 -7.185 0.092) 7.191 7.406 ( -0.247 -3.381 0.177) 3.395 7.406 ( 0.247 -3.381 0.177) 3.395 7.579 ( -0.468 -5.071 -0.050) 5.093 7.579 ( 0.468 -5.071 -0.050) 5.093 9.208 ( -0.756 8.567 0.465) 8.613 9.208 ( 0.756 8.567 0.465) 8.613 9.394 ( -0.100 1.534 -0.726) 1.700 9.394 ( 0.100 1.534 -0.726) 1.700 14.914 ( -9.054 10.847 0.152) 14.130 14.914 ( 9.054 10.847 0.152) 14.130 15.059 ( -10.953 7.921 -0.961) 13.552 15.059 ( 10.953 7.921 -0.961) 13.552 15.838 ( -1.290 -0.678 4.593) 4.819 15.838 ( 1.290 -0.678 4.593) 4.819 16.089 ( -1.399 -6.181 -4.088) 7.541 16.089 ( 1.399 -6.181 -4.088) 7.541 109.194 ( -0.095 -0.834 0.079) 0.843 109.194 ( 0.095 -0.834 0.079) 0.843 109.202 ( -0.217 -0.986 -0.078) 1.013 109.202 ( 0.217 -0.986 -0.078) 1.013 ======================= Grid point 112 (45/72) ======================= q-point: ( 0.00 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 0.000 1.102 -1.508) 1.868 0.983 ( 0.000 0.827 -1.804) 1.985 1.185 ( 0.000 5.165 2.286) 5.648 1.285 ( 0.000 -4.261 -1.446) 4.499 1.598 ( 0.000 6.378 3.477) 7.265 1.662 ( 0.000 -0.770 1.331) 1.538 1.707 ( 0.000 2.426 0.078) 2.428 1.754 ( 0.000 3.499 -0.216) 3.506 1.785 ( 0.000 -0.646 -2.381) 2.467 1.798 ( 0.000 1.414 -1.909) 2.375 1.942 ( 0.000 2.005 2.369) 3.104 1.980 ( 0.000 -1.908 1.078) 2.191 2.007 ( 0.000 -0.418 -2.154) 2.194 2.028 ( 0.000 -2.237 -1.331) 2.603 2.148 ( 0.000 0.109 -2.366) 2.369 2.154 ( 0.000 -0.771 -1.541) 1.723 2.185 ( 0.000 2.951 2.720) 4.013 2.251 ( 0.000 -3.285 1.578) 3.645 2.264 ( 0.000 2.729 0.327) 2.749 2.309 ( 0.000 -1.867 -0.235) 1.881 3.387 ( 0.000 2.197 -3.085) 3.787 3.391 ( 0.000 1.533 -2.969) 3.341 3.609 ( 0.000 3.873 3.506) 5.224 3.629 ( 0.000 2.103 2.538) 3.296 6.691 ( 0.000 2.430 0.417) 2.465 6.715 ( 0.000 3.250 -0.464) 3.283 6.776 ( 0.000 -5.640 0.744) 5.689 6.813 ( 0.000 -5.787 -0.564) 5.814 7.371 ( 0.000 2.548 0.045) 2.549 7.390 ( 0.000 1.555 -0.706) 1.707 7.473 ( 0.000 -4.361 0.376) 4.377 7.477 ( 0.000 -5.605 0.306) 5.613 9.342 ( 0.000 4.617 0.386) 4.633 9.366 ( 0.000 3.311 -0.456) 3.342 9.391 ( 0.000 -0.180 0.077) 0.195 9.396 ( 0.000 0.491 -0.097) 0.501 14.695 ( 0.000 4.947 2.130) 5.386 14.767 ( 0.000 -1.656 -0.267) 1.677 15.690 ( 0.000 1.102 -0.459) 1.194 15.741 ( 0.000 -2.199 -2.832) 3.585 15.878 ( 0.000 1.860 2.063) 2.778 15.915 ( 0.000 -0.250 0.281) 0.376 16.024 ( 0.000 1.052 -0.785) 1.313 16.026 ( 0.000 1.239 -0.645) 1.397 109.192 ( 0.000 -0.133 0.027) 0.136 109.194 ( 0.000 -0.331 -0.041) 0.333 109.200 ( 0.000 -0.236 0.035) 0.238 109.201 ( 0.000 -0.364 -0.011) 0.364 ======================= Grid point 113 (46/72) ======================= q-point: ( 0.17 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 1.716 1.304 -0.938) 2.351 1.009 ( 2.601 0.328 -1.271) 2.913 1.163 ( -1.872 5.079 2.277) 5.872 1.267 ( -1.781 -4.775 -0.940) 5.182 1.618 ( 2.102 5.802 0.918) 6.239 1.665 ( -0.512 1.172 -0.845) 1.533 1.693 ( -0.384 1.053 0.402) 1.191 1.730 ( -1.672 -0.440 -0.324) 1.759 1.788 ( 2.086 5.674 0.001) 6.046 1.867 ( 3.314 0.314 -2.160) 3.969 1.892 ( -3.738 0.677 2.650) 4.632 1.917 ( -2.560 -2.359 1.141) 3.663 1.999 ( -0.279 0.201 -1.918) 1.949 2.042 ( -1.720 -2.101 -3.140) 4.151 2.139 ( -0.151 0.931 2.170) 2.366 2.174 ( -0.282 -0.736 2.193) 2.330 2.203 ( 2.051 2.534 -0.934) 3.391 2.239 ( -0.905 1.576 -0.042) 1.817 2.282 ( 1.649 -1.860 0.123) 2.489 2.299 ( -0.523 -2.027 -0.404) 2.132 3.401 ( 1.276 2.177 -2.670) 3.674 3.403 ( 1.177 1.686 -2.505) 3.241 3.593 ( -1.441 3.820 3.168) 5.168 3.615 ( -1.336 1.895 2.119) 3.141 6.692 ( 0.076 2.633 0.354) 2.658 6.712 ( -0.247 3.398 -0.393) 3.429 6.780 ( 0.384 -5.844 0.644) 5.891 6.812 ( -0.053 -5.971 -0.491) 5.991 7.377 ( 0.547 2.460 0.049) 2.520 7.394 ( 0.282 1.653 -0.577) 1.774 7.473 ( 0.047 -4.349 0.316) 4.360 7.477 ( 0.021 -5.407 0.243) 5.413 9.340 ( -0.166 4.728 0.367) 4.745 9.361 ( -0.459 3.556 -0.332) 3.601 9.393 ( 0.180 -0.508 -0.029) 0.540 9.397 ( 0.061 0.050 -0.177) 0.194 14.734 ( 3.906 4.316 1.999) 6.155 14.786 ( 2.235 -0.531 0.298) 2.317 15.671 ( -3.669 2.234 -2.904) 5.185 15.684 ( -6.669 3.092 -3.259) 8.041 15.869 ( -0.117 -1.844 2.103) 2.799 15.897 ( -3.008 -2.127 2.658) 4.543 15.924 ( -4.335 5.197 0.257) 6.773 16.019 ( -1.417 -3.805 -1.598) 4.363 109.189 ( -0.186 -0.167 0.022) 0.251 109.191 ( -0.196 -0.333 -0.038) 0.388 109.196 ( -0.324 -0.189 0.059) 0.379 109.198 ( -0.247 -0.441 -0.036) 0.507 ======================= Grid point 114 (47/72) ======================= q-point: ( 0.33 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 1.737 2.153 0.225) 2.776 1.073 ( 3.141 -1.050 -1.235) 3.535 1.118 ( -2.023 4.124 1.579) 4.857 1.214 ( -3.035 -4.732 -0.958) 5.702 1.637 ( -0.378 3.408 -0.536) 3.471 1.673 ( 1.398 3.088 -0.766) 3.475 1.694 ( -0.207 -0.831 0.214) 0.882 1.728 ( 0.470 -0.883 -0.651) 1.194 1.780 ( -0.910 5.617 3.147) 6.503 1.878 ( 1.661 4.599 0.388) 4.905 1.900 ( 1.152 -3.287 1.858) 3.948 1.914 ( 0.757 2.935 -1.165) 3.247 1.976 ( -3.520 1.549 -2.856) 4.790 2.012 ( 2.043 -3.602 -1.675) 4.467 2.091 ( -4.462 -0.359 2.004) 4.904 2.142 ( -2.306 -2.978 -0.195) 3.772 2.231 ( 1.031 3.786 0.277) 3.934 2.249 ( 0.532 3.653 0.189) 3.697 2.298 ( 0.898 -2.603 0.084) 2.755 2.315 ( 0.827 -2.446 -0.062) 2.582 3.437 ( 2.121 2.475 -1.249) 3.491 3.443 ( 2.495 2.065 -1.590) 3.608 3.552 ( -2.342 3.295 2.107) 4.558 3.574 ( -2.505 1.444 1.061) 3.080 6.694 ( 0.189 3.070 0.191) 3.082 6.706 ( -0.326 3.556 -0.223) 3.578 6.791 ( 0.555 -6.212 0.381) 6.249 6.809 ( -0.235 -6.299 -0.276) 6.309 7.391 ( 0.657 2.351 0.082) 2.442 7.400 ( 0.250 1.965 -0.249) 1.996 7.475 ( 0.084 -4.445 0.140) 4.448 7.477 ( -0.010 -5.033 0.090) 5.034 9.337 ( -0.026 4.779 0.273) 4.786 9.350 ( -0.538 4.041 -0.110) 4.078 9.397 ( 0.102 -1.036 -0.222) 1.065 9.398 ( 0.024 -0.804 -0.278) 0.851 14.868 ( 8.494 3.867 1.458) 9.446 14.891 ( 8.595 1.525 0.730) 8.759 15.423 ( -15.293 6.990 -1.017) 16.846 15.480 ( -14.574 1.989 -3.474) 15.114 15.832 ( 0.115 1.778 3.633) 4.047 15.886 ( -1.365 2.963 0.607) 3.319 15.907 ( 2.280 -5.673 -0.212) 6.118 15.991 ( -1.378 -6.046 -2.043) 6.529 109.185 ( -0.183 -0.193 0.025) 0.267 109.187 ( -0.161 -0.354 -0.039) 0.391 109.188 ( -0.299 -0.199 0.073) 0.367 109.192 ( -0.311 -0.513 -0.055) 0.603 ======================= Grid point 115 (48/72) ======================= q-point: (-0.50 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -1.612 3.368 0.875) 3.835 1.076 ( 1.612 3.368 0.875) 3.835 1.146 ( -3.326 -3.452 -1.663) 5.074 1.146 ( 3.326 -3.452 -1.663) 5.074 1.661 ( -2.175 3.028 1.453) 4.002 1.661 ( 2.175 3.028 1.453) 4.002 1.698 ( -0.895 -0.982 0.581) 1.450 1.698 ( 0.895 -0.982 0.581) 1.450 1.847 ( -4.356 4.692 -0.070) 6.403 1.847 ( 4.356 4.692 -0.070) 6.403 1.920 ( -1.892 2.359 -1.389) 3.327 1.920 ( 1.892 2.359 -1.389) 3.327 1.985 ( -4.781 -0.251 1.164) 4.927 1.985 ( 4.781 -0.251 1.164) 4.927 2.079 ( -3.442 -4.354 -1.851) 5.851 2.079 ( 3.442 -4.354 -1.851) 5.851 2.249 ( -0.512 4.030 0.783) 4.138 2.249 ( 0.512 4.030 0.783) 4.138 2.317 ( -0.543 -2.422 0.204) 2.491 2.317 ( 0.543 -2.422 0.204) 2.491 3.482 ( -1.102 3.772 0.111) 3.932 3.482 ( 1.102 3.772 0.111) 3.932 3.520 ( -1.516 0.782 0.103) 1.709 3.520 ( 1.516 0.782 0.103) 1.709 6.699 ( -0.284 3.441 -0.017) 3.453 6.699 ( 0.284 3.441 -0.017) 3.453 6.802 ( -0.462 -6.415 0.043) 6.432 6.802 ( 0.462 -6.415 0.043) 6.432 7.401 ( -0.226 2.265 0.038) 2.276 7.401 ( 0.226 2.265 0.038) 2.276 7.477 ( -0.066 -4.716 0.005) 4.717 7.477 ( 0.066 -4.716 0.005) 4.717 9.340 ( -0.302 4.510 0.103) 4.521 9.340 ( 0.302 4.510 0.103) 4.521 9.398 ( -0.023 -1.239 -0.315) 1.278 9.398 ( 0.023 -1.239 -0.315) 1.278 15.096 ( -11.157 6.458 0.276) 12.894 15.096 ( 11.157 6.458 0.276) 12.894 15.156 ( -12.373 1.016 -0.316) 12.419 15.156 ( 12.373 1.016 -0.316) 12.419 15.855 ( -1.484 2.846 1.643) 3.606 15.855 ( 1.484 2.846 1.643) 3.606 15.955 ( -2.044 -6.411 -1.733) 6.949 15.955 ( 2.044 -6.411 -1.733) 6.949 109.184 ( -0.066 -0.173 0.046) 0.191 109.184 ( 0.066 -0.173 0.046) 0.191 109.187 ( -0.114 -0.489 -0.045) 0.504 109.187 ( 0.114 -0.489 -0.045) 0.504 ======================= Grid point 154 (49/72) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 0.000 0.000 -12.841) 12.841 0.593 ( 0.000 0.000 12.841) 12.841 0.625 ( 0.000 0.000 -12.559) 12.559 0.625 ( 0.000 0.000 12.559) 12.559 1.066 ( 0.000 0.000 -21.012) 21.012 1.066 ( 0.000 0.000 21.012) 21.012 1.325 ( 0.000 0.000 -1.161) 1.161 1.325 ( 0.000 0.000 1.161) 1.161 1.439 ( 0.000 0.000 -10.903) 10.903 1.439 ( 0.000 0.000 10.903) 10.903 1.562 ( 0.000 0.000 -7.199) 7.199 1.562 ( 0.000 0.000 7.199) 7.199 1.883 ( 0.000 0.000 -7.398) 7.398 1.883 ( 0.000 0.000 7.398) 7.398 2.171 ( 0.000 0.000 -6.403) 6.403 2.171 ( 0.000 0.000 6.403) 6.403 2.372 ( 0.000 0.000 -1.238) 1.238 2.372 ( 0.000 0.000 1.238) 1.238 2.415 ( 0.000 0.000 -0.961) 0.961 2.415 ( 0.000 0.000 0.961) 0.961 2.690 ( 0.000 0.000 -5.877) 5.877 2.690 ( 0.000 0.000 5.877) 5.877 3.507 ( 0.000 0.000 -1.671) 1.671 3.507 ( 0.000 0.000 1.671) 1.671 6.790 ( 0.000 0.000 -0.571) 0.571 6.790 ( 0.000 0.000 0.571) 0.571 7.572 ( 0.000 0.000 -1.611) 1.611 7.572 ( 0.000 0.000 1.611) 1.611 7.824 ( 0.000 0.000 -0.037) 0.037 7.824 ( 0.000 0.000 0.037) 0.037 8.159 ( 0.000 0.000 -0.378) 0.378 8.159 ( 0.000 0.000 0.378) 0.378 8.207 ( 0.000 0.000 -0.230) 0.230 8.207 ( 0.000 0.000 0.230) 0.230 9.021 ( 0.000 0.000 -3.449) 3.449 9.021 ( 0.000 0.000 3.449) 3.449 13.959 ( 0.000 0.000 -1.951) 1.951 13.959 ( 0.000 0.000 1.951) 1.951 14.234 ( 0.000 0.000 -2.869) 2.869 14.234 ( 0.000 0.000 2.869) 2.869 15.711 ( 0.000 0.000 -1.478) 1.478 15.711 ( 0.000 0.000 1.478) 1.478 16.424 ( 0.000 0.000 -8.455) 8.455 16.424 ( 0.000 0.000 8.455) 8.455 109.250 ( 0.000 0.000 -0.697) 0.697 109.250 ( 0.000 0.000 0.697) 0.697 109.292 ( 0.000 0.000 -0.064) 0.064 109.292 ( 0.000 0.000 0.064) 0.064 ======================= Grid point 156 (50/72) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 2.823 0.000 -11.163) 11.514 0.626 ( 2.823 0.000 11.163) 11.514 0.656 ( 3.482 0.000 -11.414) 11.933 0.656 ( 3.482 0.000 11.414) 11.933 1.193 ( 9.310 0.000 -15.186) 17.813 1.193 ( 9.310 0.000 15.186) 17.813 1.288 ( -3.068 0.000 -0.946) 3.210 1.288 ( -3.068 0.000 0.946) 3.210 1.431 ( -0.552 0.000 -9.993) 10.008 1.431 ( -0.552 0.000 9.993) 10.008 1.581 ( 1.403 0.000 -5.576) 5.750 1.581 ( 1.403 0.000 5.576) 5.750 1.811 ( -4.091 0.000 -7.371) 8.431 1.811 ( -4.091 0.000 7.371) 8.431 2.243 ( 4.484 0.000 -5.296) 6.940 2.243 ( 4.484 0.000 5.296) 6.940 2.364 ( -3.841 0.000 -2.760) 4.730 2.364 ( -3.841 0.000 2.760) 4.730 2.372 ( -0.003 0.000 -1.069) 1.069 2.372 ( -0.003 0.000 1.069) 1.069 2.611 ( -6.664 0.000 -5.168) 8.434 2.611 ( -6.664 0.000 5.168) 8.434 3.547 ( 3.073 0.000 -1.812) 3.568 3.547 ( 3.073 0.000 1.812) 3.568 6.805 ( 1.478 0.000 -0.130) 1.484 6.805 ( 1.478 0.000 0.130) 1.484 7.493 ( -6.140 0.000 -5.819) 8.459 7.493 ( -6.140 0.000 5.819) 8.459 7.824 ( 0.036 0.000 -0.032) 0.049 7.824 ( 0.036 0.000 0.032) 0.049 8.153 ( -0.253 0.000 -0.502) 0.562 8.153 ( -0.253 0.000 0.502) 0.562 8.206 ( -0.111 0.000 -0.201) 0.230 8.206 ( -0.111 0.000 0.201) 0.230 9.067 ( 2.803 0.000 -11.367) 11.708 9.067 ( 2.803 0.000 11.367) 11.708 13.971 ( 1.090 0.000 -1.897) 2.188 13.971 ( 1.090 0.000 1.897) 2.188 14.234 ( 0.050 0.000 -2.670) 2.671 14.234 ( 0.050 0.000 2.670) 2.671 15.787 ( 6.245 0.000 -5.449) 8.288 15.787 ( 6.245 0.000 5.449) 8.288 16.373 ( -4.537 0.000 -9.336) 10.379 16.373 ( -4.537 0.000 9.336) 10.379 109.253 ( 0.283 0.000 -0.590) 0.655 109.253 ( 0.283 0.000 0.590) 0.655 109.293 ( 0.064 0.000 -0.378) 0.384 109.293 ( 0.064 0.000 0.378) 0.384 ======================= Grid point 158 (51/72) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 3.241 0.000 -6.765) 7.502 0.696 ( 3.241 0.000 6.765) 7.502 0.767 ( 6.362 0.000 -7.630) 9.934 0.767 ( 6.362 0.000 7.630) 9.934 1.216 ( -3.177 0.000 -1.343) 3.449 1.216 ( -3.177 0.000 1.343) 3.449 1.237 ( -5.518 0.000 -7.090) 8.984 1.237 ( -5.518 0.000 7.090) 8.984 1.534 ( 8.559 0.000 -10.189) 13.307 1.534 ( 8.559 0.000 10.189) 13.307 1.608 ( 1.007 0.000 -2.830) 3.004 1.608 ( 1.007 0.000 2.830) 3.004 1.794 ( 4.082 0.000 -0.900) 4.180 1.794 ( 4.082 0.000 0.900) 4.180 2.277 ( -5.531 0.000 -4.201) 6.945 2.277 ( -5.531 0.000 4.201) 6.945 2.283 ( -1.882 0.000 -2.401) 3.050 2.283 ( -1.882 0.000 2.401) 3.050 2.372 ( 0.005 0.000 -0.613) 0.613 2.372 ( 0.005 0.000 0.613) 0.613 2.476 ( -3.276 0.000 -2.359) 4.037 2.476 ( -3.276 0.000 2.359) 4.037 3.610 ( 2.447 0.000 -1.171) 2.712 3.610 ( 2.447 0.000 1.171) 2.712 6.850 ( 2.444 0.000 -0.637) 2.526 6.850 ( 2.444 0.000 0.637) 2.526 7.364 ( -5.264 0.000 -5.351) 7.506 7.364 ( -5.264 0.000 5.351) 7.506 7.825 ( 0.038 0.000 -0.019) 0.043 7.825 ( 0.038 0.000 0.019) 0.043 8.153 ( 0.146 0.000 -0.280) 0.315 8.153 ( 0.146 0.000 0.280) 0.315 8.203 ( -0.112 0.000 -0.119) 0.163 8.203 ( -0.112 0.000 0.119) 0.163 9.100 ( 0.377 0.000 -8.515) 8.523 9.100 ( 0.377 0.000 8.515) 8.523 13.997 ( 1.138 0.000 -1.367) 1.778 13.997 ( 1.138 0.000 1.367) 1.778 14.235 ( 0.001 0.000 -1.795) 1.795 14.235 ( 0.001 0.000 1.795) 1.795 15.935 ( 7.184 0.000 -8.391) 11.046 15.935 ( 7.184 0.000 8.391) 11.046 16.250 ( -6.698 0.000 -9.877) 11.933 16.250 ( -6.698 0.000 9.877) 11.933 109.260 ( 0.351 0.000 -0.323) 0.477 109.260 ( 0.351 0.000 0.323) 0.477 109.292 ( -0.165 0.000 -0.330) 0.369 109.292 ( -0.165 0.000 0.330) 0.369 ======================= Grid point 160 (52/72) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 0.000 0.000 0.000) 0.000 0.736 ( 0.000 0.000 0.000) 0.000 0.863 ( 0.000 0.000 0.000) 0.000 0.863 ( 0.000 0.000 0.000) 0.000 1.140 ( 0.000 0.000 0.000) 0.000 1.140 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.615 ( 0.000 0.000 0.000) 0.000 1.615 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.950 ( -0.000 0.000 0.000) 0.000 1.950 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 3.638 ( 0.000 0.000 0.000) 0.000 3.638 ( 0.000 0.000 0.000) 0.000 6.883 ( 0.000 0.000 0.000) 0.000 6.883 ( 0.000 0.000 0.000) 0.000 7.302 ( 0.000 0.000 0.000) 0.000 7.302 ( 0.000 0.000 0.000) 0.000 7.826 ( 0.000 0.000 0.000) 0.000 7.826 ( 0.000 0.000 0.000) 0.000 8.155 ( 0.000 0.000 0.000) 0.000 8.155 ( 0.000 0.000 0.000) 0.000 8.202 ( 0.000 0.000 0.000) 0.000 8.202 ( 0.000 0.000 0.000) 0.000 9.100 ( 0.000 0.000 0.000) 0.000 9.100 ( 0.000 0.000 0.000) 0.000 14.011 ( 0.000 0.000 0.000) 0.000 14.011 ( 0.000 0.000 0.000) 0.000 14.235 ( 0.000 0.000 0.000) 0.000 14.235 ( 0.000 0.000 0.000) 0.000 16.061 ( 0.000 0.000 0.000) 0.000 16.061 ( 0.000 0.000 0.000) 0.000 16.127 ( 0.000 0.000 -0.000) 0.000 16.127 ( -0.000 0.000 0.000) 0.000 109.265 ( 0.000 0.000 0.000) 0.000 109.265 ( 0.000 0.000 0.000) 0.000 109.289 ( 0.000 0.000 0.000) 0.000 109.289 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 168 (53/72) ======================= q-point: ( 0.00 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 0.000 6.239 -9.375) 11.261 0.653 ( 0.000 6.239 9.375) 11.261 0.667 ( 0.000 2.925 -7.715) 8.251 0.667 ( 0.000 2.925 7.715) 8.251 1.199 ( 0.000 12.536 -15.786) 20.158 1.199 ( 0.000 12.536 15.786) 20.158 1.372 ( 0.000 1.455 -2.933) 3.274 1.372 ( 0.000 1.455 2.933) 3.274 1.407 ( 0.000 1.282 -4.803) 4.972 1.407 ( 0.000 1.282 4.803) 4.972 1.702 ( 0.000 10.209 -7.107) 12.439 1.702 ( 0.000 10.209 7.107) 12.439 1.866 ( 0.000 -1.305 -6.515) 6.645 1.866 ( 0.000 -1.305 6.515) 6.645 2.153 ( 0.000 -1.084 -5.810) 5.911 2.153 ( 0.000 -1.084 5.810) 5.911 2.342 ( 0.000 -2.014 -1.049) 2.271 2.342 ( 0.000 -2.014 1.049) 2.271 2.472 ( 0.000 0.097 -1.537) 1.540 2.472 ( 0.000 0.097 1.537) 1.540 2.705 ( 0.000 5.304 -3.279) 6.235 2.705 ( 0.000 5.304 3.279) 6.235 3.480 ( 0.000 -2.517 -1.486) 2.923 3.480 ( 0.000 -2.517 1.486) 2.923 6.771 ( 0.000 -1.754 -0.575) 1.846 6.771 ( 0.000 -1.754 0.575) 1.846 7.380 ( 0.000 -10.618 -3.016) 11.038 7.380 ( 0.000 -10.618 3.016) 11.038 7.889 ( 0.000 -2.818 -2.961) 4.087 7.889 ( 0.000 -2.818 2.961) 4.087 8.161 ( 0.000 -6.458 -0.474) 6.476 8.161 ( 0.000 -6.458 0.474) 6.476 8.338 ( 0.000 17.501 -3.407) 17.830 8.338 ( 0.000 17.501 3.407) 17.830 8.980 ( 0.000 -0.502 -1.421) 1.507 8.980 ( 0.000 -0.502 1.421) 1.507 14.281 ( 0.000 12.340 -6.992) 14.183 14.281 ( 0.000 12.340 6.992) 14.183 14.352 ( 0.000 23.400 -5.721) 24.089 14.352 ( 0.000 23.400 5.721) 24.089 15.738 ( 0.000 2.529 -1.553) 2.968 15.738 ( 0.000 2.529 1.553) 2.968 16.378 ( 0.000 -4.419 -8.157) 9.277 16.378 ( 0.000 -4.419 8.157) 9.277 109.245 ( 0.000 -0.451 -0.643) 0.785 109.245 ( 0.000 -0.451 0.643) 0.785 109.281 ( 0.000 -0.922 -0.095) 0.926 109.281 ( 0.000 -0.922 0.095) 0.926 ======================= Grid point 170 (54/72) ======================= q-point: ( 0.17 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 2.631 3.996 -10.223) 11.287 0.640 ( 2.631 3.996 10.223) 11.287 0.781 ( 6.314 7.530 -8.262) 12.838 0.781 ( 6.314 7.530 8.262) 12.838 1.243 ( 1.189 6.078 -9.131) 11.033 1.243 ( 1.189 6.078 9.131) 11.033 1.367 ( 1.668 3.350 -7.362) 8.259 1.367 ( 1.668 3.350 7.362) 8.259 1.418 ( 0.505 3.190 -4.831) 5.811 1.418 ( 0.505 3.190 4.831) 5.811 1.698 ( -0.502 8.982 -5.200) 10.391 1.698 ( -0.502 8.982 5.200) 10.391 1.803 ( -3.419 -0.347 -5.629) 6.595 1.803 ( -3.419 -0.347 5.629) 6.595 2.205 ( 2.791 -2.755 -4.512) 5.978 2.205 ( 2.791 -2.755 4.512) 5.978 2.315 ( -2.531 -2.087 -2.613) 4.194 2.315 ( -2.531 -2.087 2.613) 4.194 2.437 ( -1.984 -0.547 -1.102) 2.334 2.437 ( -1.984 -0.547 1.102) 2.334 2.664 ( -3.617 8.149 -3.311) 9.511 2.664 ( -3.617 8.149 3.311) 9.511 3.509 ( 2.357 -3.306 -1.454) 4.312 3.509 ( 2.357 -3.306 1.454) 4.312 6.785 ( 1.312 -1.891 -0.230) 2.313 6.785 ( 1.312 -1.891 0.230) 2.313 7.355 ( -2.250 -8.837 -4.161) 10.024 7.355 ( -2.250 -8.837 4.161) 10.024 7.860 ( -2.216 -1.772 -2.135) 3.551 7.860 ( -2.216 -1.772 2.135) 3.551 8.135 ( -1.813 -7.614 -1.124) 7.907 8.135 ( -1.813 -7.614 1.124) 7.907 8.330 ( -0.453 16.444 -2.012) 16.573 8.330 ( -0.453 16.444 2.012) 16.573 9.044 ( 4.472 0.050 -7.330) 8.586 9.044 ( 4.472 0.050 7.330) 8.586 14.231 ( -4.045 16.201 -4.852) 17.389 14.231 ( -4.045 16.201 4.852) 17.389 14.343 ( -0.391 14.644 -1.649) 14.742 14.343 ( -0.391 14.644 1.649) 14.742 15.814 ( 6.061 2.450 -5.750) 8.707 15.814 ( 6.061 2.450 5.750) 8.707 16.331 ( -4.113 -3.961 -8.950) 10.616 16.331 ( -4.113 -3.961 8.950) 10.616 109.248 ( 0.232 -0.507 -0.527) 0.767 109.248 ( 0.232 -0.507 0.527) 0.767 109.283 ( 0.059 -0.957 -0.207) 0.981 109.283 ( 0.059 -0.957 0.207) 0.981 ======================= Grid point 172 (55/72) ======================= q-point: ( 0.33 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 7.184 4.656 -4.724) 9.778 0.752 ( 7.184 4.656 4.724) 9.778 0.902 ( 4.467 11.383 -5.115) 13.255 0.902 ( 4.467 11.383 5.115) 13.255 1.191 ( -4.264 0.154 -3.501) 5.519 1.191 ( -4.264 0.154 3.501) 5.519 1.325 ( -5.308 4.945 -3.858) 8.216 1.325 ( -5.308 4.945 3.858) 8.216 1.524 ( 6.291 1.578 -6.019) 8.848 1.524 ( 6.291 1.578 6.019) 8.848 1.686 ( -0.579 5.288 -3.041) 6.127 1.686 ( -0.579 5.288 3.041) 6.127 1.806 ( 4.616 1.850 -1.319) 5.145 1.806 ( 4.616 1.850 1.319) 5.145 2.200 ( -3.983 -4.143 -3.280) 6.617 2.200 ( -3.983 -4.143 3.280) 6.617 2.259 ( -2.018 -2.130 -2.467) 3.833 2.259 ( -2.018 -2.130 2.467) 3.833 2.424 ( 0.497 -1.484 -0.391) 1.613 2.424 ( 0.497 -1.484 0.391) 1.613 2.581 ( -3.278 12.796 -2.253) 13.399 2.581 ( -3.278 12.796 2.253) 13.399 3.559 ( 1.949 -4.478 -0.898) 4.965 3.559 ( 1.949 -4.478 0.898) 4.965 6.822 ( 1.930 -2.564 -0.331) 3.226 6.822 ( 1.930 -2.564 0.331) 3.226 7.297 ( -2.746 -5.340 -3.715) 7.061 7.297 ( -2.746 -5.340 3.715) 7.061 7.818 ( -1.476 -1.632 -0.768) 2.330 7.818 ( -1.476 -1.632 0.768) 2.330 8.103 ( -1.011 -9.403 -0.965) 9.506 8.103 ( -1.011 -9.403 0.965) 9.506 8.325 ( -0.093 15.175 -0.791) 15.196 8.325 ( -0.093 15.175 0.791) 15.196 9.118 ( 2.174 2.256 -5.917) 6.695 9.118 ( 2.174 2.256 5.917) 6.695 14.155 ( -2.578 12.848 -1.250) 13.163 14.155 ( -2.578 12.848 1.250) 13.163 14.338 ( -0.125 10.240 -0.182) 10.243 14.338 ( -0.125 10.240 0.182) 10.243 15.951 ( 6.408 1.452 -8.570) 10.798 15.951 ( 6.408 1.452 8.570) 10.798 16.221 ( -5.877 -2.672 -9.652) 11.612 16.221 ( -5.877 -2.672 9.652) 11.612 109.254 ( 0.287 -0.625 -0.258) 0.735 109.254 ( 0.287 -0.625 0.258) 0.735 109.282 ( -0.124 -0.943 -0.174) 0.967 109.282 ( -0.124 -0.943 0.174) 0.967 ======================= Grid point 174 (56/72) ======================= q-point: (-0.50 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 0.000 3.179 -0.000) 3.179 0.889 ( -0.000 3.179 0.000) 3.179 0.915 ( -0.000 14.625 0.000) 14.625 0.915 ( 0.000 14.625 0.000) 14.625 1.140 ( 0.000 0.346 0.000) 0.346 1.140 ( 0.000 0.346 0.000) 0.346 1.242 ( 0.000 4.755 -0.000) 4.755 1.242 ( 0.000 4.755 0.000) 4.755 1.590 ( 0.000 -1.272 0.000) 1.272 1.590 ( 0.000 -1.272 0.000) 1.272 1.676 ( -0.000 4.989 -0.000) 4.989 1.676 ( 0.000 4.989 0.000) 4.989 1.925 ( -0.000 -1.380 0.000) 1.380 1.925 ( 0.000 -1.380 0.000) 1.380 2.098 ( 0.000 -0.210 0.000) 0.210 2.098 ( 0.000 -0.210 0.000) 0.210 2.239 ( 0.000 -2.505 0.000) 2.505 2.239 ( 0.000 -2.505 0.000) 2.505 2.432 ( 0.000 -1.630 0.000) 1.630 2.432 ( 0.000 -1.630 0.000) 1.630 2.547 ( 0.000 13.641 0.000) 13.641 2.547 ( 0.000 13.641 0.000) 13.641 3.581 ( 0.000 -4.966 0.000) 4.966 3.581 ( 0.000 -4.966 0.000) 4.966 6.847 ( 0.000 -3.209 0.000) 3.209 6.847 ( 0.000 -3.209 0.000) 3.209 7.263 ( 0.000 -3.497 0.000) 3.497 7.263 ( 0.000 -3.497 0.000) 3.497 7.802 ( 0.000 -2.016 0.000) 2.016 7.802 ( 0.000 -2.016 0.000) 2.016 8.093 ( 0.000 -10.070 0.000) 10.070 8.093 ( 0.000 -10.070 0.000) 10.070 8.324 ( 0.000 14.747 0.000) 14.747 8.324 ( 0.000 14.747 0.000) 14.747 9.139 ( 0.000 3.591 0.000) 3.591 9.139 ( 0.000 3.591 0.000) 3.591 14.128 ( 0.000 10.558 0.000) 10.558 14.128 ( 0.000 10.558 0.000) 10.558 14.337 ( 0.000 9.325 0.000) 9.325 14.337 ( 0.000 9.325 0.000) 9.325 16.062 ( 0.000 0.103 0.000) 0.103 16.062 ( 0.000 0.103 0.000) 0.103 16.114 ( 0.000 -1.274 -0.000) 1.274 16.114 ( -0.000 -1.274 0.000) 1.274 109.258 ( 0.000 -0.703 0.000) 0.703 109.258 ( 0.000 -0.703 0.000) 0.703 109.280 ( 0.000 -0.898 0.000) 0.898 109.280 ( 0.000 -0.898 0.000) 0.898 ======================= Grid point 182 (57/72) ======================= q-point: ( 0.00 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 0.000 2.365 -6.269) 6.700 0.696 ( 0.000 2.365 6.269) 6.700 0.882 ( 0.000 13.554 -4.753) 14.363 0.882 ( 0.000 13.554 4.753) 14.363 1.332 ( 0.000 -2.624 -8.560) 8.953 1.332 ( 0.000 -2.624 8.560) 8.953 1.514 ( 0.000 15.500 -7.951) 17.421 1.514 ( 0.000 15.500 7.951) 17.421 1.525 ( 0.000 7.753 -0.035) 7.753 1.525 ( 0.000 7.753 0.035) 7.753 1.842 ( 0.000 -0.832 -4.223) 4.304 1.842 ( 0.000 -0.832 4.223) 4.304 1.891 ( 0.000 6.767 -7.390) 10.020 1.891 ( 0.000 6.767 7.390) 10.020 2.155 ( 0.000 1.964 -4.080) 4.528 2.155 ( 0.000 1.964 4.080) 4.528 2.290 ( 0.000 -3.177 -1.732) 3.619 2.290 ( 0.000 -3.177 1.732) 3.619 2.379 ( 0.000 -6.657 -3.124) 7.353 2.379 ( 0.000 -6.657 3.124) 7.353 2.927 ( 0.000 13.741 -0.416) 13.747 2.927 ( 0.000 13.741 0.416) 13.747 3.419 ( 0.000 -2.906 -1.014) 3.078 3.419 ( 0.000 -2.906 1.014) 3.078 6.727 ( 0.000 -2.302 -0.480) 2.352 6.727 ( 0.000 -2.302 0.480) 2.352 7.200 ( 0.000 -7.265 -2.489) 7.679 7.200 ( 0.000 -7.265 2.489) 7.679 7.756 ( 0.000 -9.380 -0.165) 9.382 7.756 ( 0.000 -9.380 0.165) 9.382 7.947 ( 0.000 -11.729 -0.901) 11.763 7.947 ( 0.000 -11.729 0.901) 11.763 8.715 ( 0.000 17.273 -5.227) 18.046 8.715 ( 0.000 17.273 5.227) 18.046 9.062 ( 0.000 7.378 -0.531) 7.398 9.062 ( 0.000 7.378 0.531) 7.398 14.449 ( 0.000 7.718 -4.613) 8.992 14.449 ( 0.000 7.718 4.613) 8.992 14.927 ( 0.000 25.900 -13.353) 29.139 14.927 ( 0.000 25.900 13.353) 29.139 15.806 ( 0.000 3.904 -1.534) 4.194 15.806 ( 0.000 3.904 1.534) 4.194 16.253 ( 0.000 -7.563 -7.096) 10.370 16.253 ( 0.000 -7.563 7.096) 10.370 109.233 ( 0.000 -0.749 -0.500) 0.900 109.233 ( 0.000 -0.749 0.500) 0.900 109.258 ( 0.000 -1.236 -0.197) 1.252 109.258 ( 0.000 -1.236 0.197) 1.252 ======================= Grid point 184 (58/72) ======================= q-point: ( 0.17 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 4.566 4.851 -8.180) 10.550 0.742 ( 4.566 4.851 8.180) 10.550 0.951 ( 5.687 10.222 -6.866) 13.564 0.951 ( 5.687 10.222 6.866) 13.564 1.321 ( -1.623 -1.252 -7.569) 7.842 1.321 ( -1.623 -1.252 7.569) 7.842 1.458 ( -1.858 9.296 -3.736) 10.189 1.458 ( -1.858 9.296 3.736) 10.189 1.608 ( 3.903 11.978 -5.441) 13.723 1.608 ( 3.903 11.978 5.441) 13.723 1.781 ( -3.932 -0.123 -5.258) 6.567 1.781 ( -3.932 -0.123 5.258) 6.567 1.895 ( -0.064 7.148 -6.896) 9.933 1.895 ( -0.064 7.148 6.896) 9.933 2.158 ( -0.397 -1.281 -3.612) 3.853 2.158 ( -0.397 -1.281 3.612) 3.853 2.273 ( -2.087 -1.775 -2.937) 4.016 2.273 ( -2.087 -1.775 2.937) 4.016 2.357 ( -0.696 -5.459 -0.958) 5.586 2.357 ( -0.696 -5.459 0.958) 5.586 2.917 ( -0.952 14.527 -1.714) 14.659 2.917 ( -0.952 14.527 1.714) 14.659 3.433 ( 1.122 -3.609 -0.846) 3.873 3.433 ( 1.122 -3.609 0.846) 3.873 6.736 ( 0.813 -2.619 -0.330) 2.762 6.736 ( 0.813 -2.619 0.330) 2.762 7.195 ( -0.470 -6.763 -2.411) 7.196 7.195 ( -0.470 -6.763 2.411) 7.196 7.754 ( -0.142 -8.308 -0.850) 8.353 7.754 ( -0.142 -8.308 0.850) 8.353 7.914 ( -2.634 -11.496 -1.436) 11.881 7.914 ( -2.634 -11.496 1.436) 11.881 8.700 ( -1.103 17.597 -3.705) 18.016 8.700 ( -1.103 17.597 3.705) 18.016 9.113 ( 4.055 6.068 -2.557) 7.733 9.113 ( 4.055 6.068 2.557) 7.733 14.437 ( -1.048 8.352 -4.364) 9.482 14.437 ( -1.048 8.352 4.364) 9.482 14.811 ( -8.848 23.683 -8.176) 26.571 14.811 ( -8.848 23.683 8.176) 26.571 15.877 ( 5.304 3.384 -5.988) 8.686 15.877 ( 5.304 3.384 5.988) 8.686 16.220 ( -2.810 -6.628 -7.814) 10.624 16.220 ( -2.810 -6.628 7.814) 10.624 109.234 ( 0.108 -0.829 -0.372) 0.915 109.234 ( 0.108 -0.829 0.372) 0.915 109.258 ( -0.017 -1.311 -0.148) 1.319 109.258 ( -0.017 -1.311 0.148) 1.319 ======================= Grid point 186 (59/72) ======================= q-point: ( 0.33 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 7.532 6.811 -7.232) 12.467 0.877 ( 7.532 6.811 7.232) 12.467 1.084 ( 5.832 5.049 -3.638) 8.529 1.084 ( 5.832 5.049 3.638) 8.529 1.255 ( -3.745 4.688 -5.928) 8.435 1.255 ( -3.745 4.688 5.928) 8.435 1.411 ( -3.808 5.970 -3.156) 7.752 1.411 ( -3.808 5.970 3.156) 7.752 1.632 ( -1.304 6.876 -1.383) 7.134 1.632 ( -1.304 6.876 1.383) 7.134 1.760 ( 1.793 2.825 -4.460) 5.575 1.760 ( 1.793 2.825 4.460) 5.575 1.898 ( 0.890 5.719 -3.226) 6.626 1.898 ( 0.890 5.719 3.226) 6.626 2.136 ( -1.231 -1.628 -2.850) 3.505 2.136 ( -1.231 -1.628 2.850) 3.505 2.212 ( -2.764 -1.758 -2.389) 4.054 2.212 ( -2.764 -1.758 2.389) 4.054 2.365 ( 0.716 -3.711 -0.430) 3.803 2.365 ( 0.716 -3.711 0.430) 3.803 2.892 ( -1.216 16.254 -1.577) 16.375 2.892 ( -1.216 16.254 1.577) 16.375 3.457 ( 0.982 -4.765 -0.454) 4.886 3.457 ( 0.982 -4.765 0.454) 4.886 6.757 ( 0.956 -3.502 -0.077) 3.631 6.757 ( 0.956 -3.502 0.077) 3.631 7.183 ( -0.569 -5.484 -1.683) 5.764 7.183 ( -0.569 -5.484 1.683) 5.764 7.751 ( -0.154 -5.394 -1.290) 5.548 7.751 ( -0.154 -5.394 1.290) 5.548 7.858 ( -2.228 -12.582 -1.758) 12.898 7.858 ( -2.228 -12.582 1.758) 12.898 8.679 ( -0.721 17.640 -1.646) 17.731 8.679 ( -0.721 17.640 1.646) 17.731 9.196 ( 3.118 4.981 -2.401) 6.348 9.196 ( 3.118 4.981 2.401) 6.348 14.409 ( -1.440 11.272 -3.547) 11.904 14.409 ( -1.440 11.272 3.547) 11.904 14.640 ( -6.060 17.534 -3.409) 18.862 14.640 ( -6.060 17.534 3.409) 18.862 15.984 ( 4.494 1.513 -8.498) 9.732 15.984 ( 4.494 1.513 8.498) 9.732 16.148 ( -3.725 -4.327 -8.927) 10.597 16.148 ( -3.725 -4.327 8.927) 10.597 109.237 ( 0.140 -0.997 -0.128) 1.015 109.237 ( 0.140 -0.997 0.128) 1.015 109.257 ( -0.108 -1.390 -0.092) 1.397 109.257 ( -0.108 -1.390 0.092) 1.397 ======================= Grid point 188 (60/72) ======================= q-point: (-0.50 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 0.000 7.424 -0.000) 7.424 1.002 ( -0.000 7.424 0.000) 7.424 1.103 ( -0.000 0.981 0.000) 0.981 1.103 ( 0.000 0.981 0.000) 0.981 1.283 ( 0.000 14.861 -0.000) 14.861 1.283 ( 0.000 14.861 0.000) 14.861 1.298 ( -0.000 0.441 -0.000) 0.441 1.298 ( -0.000 0.441 0.000) 0.441 1.616 ( 0.000 3.713 0.000) 3.713 1.616 ( 0.000 3.713 0.000) 3.713 1.782 ( 0.000 4.183 0.000) 4.183 1.782 ( 0.000 4.183 0.000) 4.183 1.922 ( -0.000 1.491 0.000) 1.491 1.922 ( -0.000 1.491 0.000) 1.491 2.117 ( 0.000 2.304 0.000) 2.304 2.117 ( 0.000 2.304 0.000) 2.304 2.181 ( 0.000 -2.241 0.000) 2.241 2.181 ( 0.000 -2.241 0.000) 2.241 2.373 ( 0.000 -3.861 0.000) 3.861 2.373 ( 0.000 -3.861 0.000) 3.861 2.877 ( 0.000 17.125 0.000) 17.125 2.877 ( 0.000 17.125 0.000) 17.125 3.468 ( 0.000 -5.264 0.000) 5.264 3.468 ( 0.000 -5.264 0.000) 5.264 6.769 ( 0.000 -4.098 0.000) 4.098 6.769 ( 0.000 -4.098 0.000) 4.098 7.176 ( 0.000 -4.666 0.000) 4.666 7.176 ( 0.000 -4.666 0.000) 4.666 7.749 ( 0.000 -3.166 0.000) 3.166 7.749 ( 0.000 -3.166 0.000) 3.166 7.833 ( 0.000 -14.169 -0.000) 14.169 7.833 ( 0.000 -14.169 0.000) 14.169 8.671 ( 0.000 17.533 0.000) 17.533 8.671 ( 0.000 17.533 0.000) 17.533 9.230 ( 0.000 4.894 0.000) 4.894 9.230 ( 0.000 4.894 0.000) 4.894 14.390 ( 0.000 13.972 0.000) 13.972 14.390 ( 0.000 13.972 0.000) 13.972 14.576 ( 0.000 13.095 0.000) 13.095 14.576 ( 0.000 13.095 0.000) 13.095 16.062 ( -0.000 -0.261 -0.000) 0.261 16.062 ( -0.000 -0.261 0.000) 0.261 16.076 ( 0.000 -2.376 -0.000) 2.376 16.076 ( 0.000 -2.376 0.000) 2.376 109.239 ( 0.000 -1.097 0.000) 1.097 109.239 ( 0.000 -1.097 0.000) 1.097 109.255 ( 0.000 -1.391 0.000) 1.391 109.255 ( 0.000 -1.391 0.000) 1.391 ======================= Grid point 196 (61/72) ======================= q-point: ( 0.00 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 0.000 5.153 -3.131) 6.030 0.775 ( 0.000 5.153 3.131) 6.030 1.175 ( 0.000 14.145 -4.007) 14.701 1.175 ( 0.000 14.145 4.007) 14.701 1.284 ( 0.000 -1.395 -7.876) 7.998 1.284 ( 0.000 -1.395 7.876) 7.998 1.638 ( 0.000 3.873 -0.330) 3.887 1.638 ( 0.000 3.873 0.330) 3.887 1.792 ( 0.000 5.851 -2.688) 6.439 1.792 ( 0.000 5.851 2.688) 6.439 1.866 ( 0.000 6.870 -2.711) 7.385 1.866 ( 0.000 6.870 2.711) 7.385 1.960 ( 0.000 0.977 -5.784) 5.866 1.960 ( 0.000 0.977 5.784) 5.866 2.199 ( 0.000 -5.017 -1.501) 5.237 2.199 ( 0.000 -5.017 1.501) 5.237 2.220 ( 0.000 1.119 -1.984) 2.277 2.220 ( 0.000 1.119 1.984) 2.277 2.285 ( 0.000 -0.367 -2.440) 2.467 2.285 ( 0.000 -0.367 2.440) 2.467 3.189 ( 0.000 9.966 -1.948) 10.154 3.189 ( 0.000 9.966 1.948) 10.154 3.397 ( 0.000 2.356 -0.388) 2.388 3.397 ( 0.000 2.356 0.388) 2.388 6.686 ( 0.000 -1.539 -0.242) 1.558 6.686 ( 0.000 -1.539 0.242) 1.558 7.068 ( 0.000 -6.192 -0.858) 6.251 7.068 ( 0.000 -6.192 0.858) 6.251 7.534 ( 0.000 -10.541 -0.151) 10.543 7.534 ( 0.000 -10.541 0.151) 10.543 7.749 ( 0.000 -7.966 -1.750) 8.156 7.749 ( 0.000 -7.966 1.750) 8.156 9.020 ( 0.000 12.564 -3.369) 13.007 9.020 ( 0.000 12.564 3.369) 13.007 9.224 ( 0.000 7.574 -0.342) 7.582 9.224 ( 0.000 7.574 0.342) 7.582 14.588 ( 0.000 5.776 -5.109) 7.712 14.588 ( 0.000 5.776 5.109) 7.712 15.371 ( 0.000 17.578 -7.847) 19.250 15.371 ( 0.000 17.578 7.847) 19.250 15.889 ( 0.000 4.079 -1.002) 4.200 15.889 ( 0.000 4.079 1.002) 4.200 16.085 ( 0.000 -8.332 -5.018) 9.727 16.085 ( 0.000 -8.332 5.018) 9.727 109.216 ( 0.000 -0.809 -0.321) 0.870 109.216 ( 0.000 -0.809 0.321) 0.870 109.233 ( 0.000 -1.177 -0.162) 1.188 109.233 ( 0.000 -1.177 0.162) 1.188 ======================= Grid point 198 (62/72) ======================= q-point: ( 0.17 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 5.487 4.656 -4.518) 8.497 0.836 ( 5.487 4.656 4.518) 8.497 1.185 ( 0.377 10.382 -5.474) 11.742 1.185 ( 0.377 10.382 5.474) 11.742 1.297 ( 1.453 1.052 -6.091) 6.349 1.297 ( 1.453 1.052 6.091) 6.349 1.617 ( -1.660 5.418 -0.526) 5.691 1.617 ( -1.660 5.418 0.526) 5.691 1.776 ( -2.609 0.806 -2.436) 3.660 1.776 ( -2.609 0.806 2.436) 3.660 1.855 ( 0.291 9.545 -3.652) 10.224 1.855 ( 0.291 9.545 3.652) 10.224 1.973 ( 0.699 1.433 -3.629) 3.964 1.973 ( 0.699 1.433 3.629) 3.964 2.149 ( -2.442 -0.769 -2.359) 3.481 2.149 ( -2.442 -0.769 2.359) 3.481 2.233 ( -0.964 -3.629 -1.763) 4.148 2.233 ( -0.964 -3.629 1.763) 4.148 2.291 ( 1.040 1.454 -0.564) 1.874 2.291 ( 1.040 1.454 0.564) 1.874 3.195 ( 0.420 10.924 -1.881) 11.092 3.195 ( 0.420 10.924 1.881) 11.092 3.394 ( -0.174 1.310 -0.380) 1.375 3.394 ( -0.174 1.310 0.380) 1.375 6.688 ( 0.189 -1.854 -0.220) 1.876 6.688 ( 0.189 -1.854 0.220) 1.876 7.069 ( 0.146 -5.977 -0.751) 6.025 7.069 ( 0.146 -5.977 0.751) 6.025 7.540 ( 0.528 -10.546 -0.416) 10.567 7.540 ( 0.528 -10.546 0.416) 10.567 7.731 ( -1.556 -7.149 -1.569) 7.482 7.731 ( -1.556 -7.149 1.569) 7.482 9.013 ( -0.571 12.882 -2.687) 13.172 9.013 ( -0.571 12.882 2.687) 13.172 9.250 ( 2.178 6.498 -0.633) 6.882 9.250 ( 2.178 6.498 0.633) 6.882 14.591 ( 0.454 6.606 -4.231) 7.857 14.591 ( 0.454 6.606 4.231) 7.857 15.234 ( -10.976 17.477 -5.214) 21.287 15.234 ( -10.976 17.477 5.214) 21.287 15.940 ( 3.449 2.526 -5.083) 6.642 15.940 ( 3.449 2.526 5.083) 6.642 16.075 ( -0.861 -7.142 -5.658) 9.152 16.075 ( -0.861 -7.142 5.658) 9.152 109.216 ( -0.030 -0.881 -0.216) 0.908 109.216 ( -0.030 -0.881 0.216) 0.908 109.232 ( -0.133 -1.246 -0.198) 1.268 109.232 ( -0.133 -1.246 0.198) 1.268 ======================= Grid point 200 (63/72) ======================= q-point: ( 0.33 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 7.384 2.963 -6.813) 10.475 0.981 ( 7.384 2.963 6.813) 10.475 1.175 ( -1.411 3.175 -6.695) 7.543 1.175 ( -1.411 3.175 6.695) 7.543 1.336 ( 1.542 6.079 -3.249) 7.063 1.336 ( 1.542 6.079 3.249) 7.063 1.580 ( -1.655 8.144 -0.392) 8.320 1.580 ( -1.655 8.144 0.392) 8.320 1.710 ( -2.665 1.447 -2.111) 3.695 1.710 ( -2.665 1.447 2.111) 3.695 1.847 ( -1.568 3.554 -2.252) 4.490 1.847 ( -1.568 3.554 2.252) 4.490 1.988 ( 0.763 4.200 -1.189) 4.431 1.988 ( 0.763 4.200 1.189) 4.431 2.116 ( -0.645 -1.118 -1.528) 2.000 2.116 ( -0.645 -1.118 1.528) 2.000 2.219 ( 0.374 0.794 -1.546) 1.778 2.219 ( 0.374 0.794 1.546) 1.778 2.301 ( -0.497 -0.883 -0.682) 1.221 2.301 ( -0.497 -0.883 0.682) 1.221 3.202 ( 0.215 13.070 -1.305) 13.137 3.202 ( 0.215 13.070 1.305) 13.137 3.392 ( -0.061 -0.782 -0.228) 0.817 3.392 ( -0.061 -0.782 0.228) 0.817 6.693 ( 0.184 -2.495 -0.139) 2.505 6.693 ( 0.184 -2.495 0.139) 2.505 7.073 ( 0.206 -5.545 -0.436) 5.566 7.073 ( 0.206 -5.545 0.436) 5.566 7.554 ( 0.665 -10.786 -0.512) 10.819 7.554 ( 0.665 -10.786 0.512) 10.819 7.694 ( -1.661 -5.387 -1.052) 5.735 7.694 ( -1.661 -5.387 1.052) 5.735 9.000 ( -0.545 13.324 -1.378) 13.406 9.000 ( -0.545 13.324 1.378) 13.406 9.299 ( 2.071 4.705 -0.649) 5.181 9.299 ( 2.071 4.705 0.649) 5.181 14.619 ( 2.384 9.334 -3.129) 10.129 14.619 ( 2.384 9.334 3.129) 10.129 14.986 ( -11.052 15.543 -3.514) 19.393 14.986 ( -11.052 15.543 3.514) 19.393 15.998 ( 1.816 -0.697 -5.970) 6.279 15.998 ( 1.816 -0.697 5.970) 6.279 16.055 ( -0.885 -4.298 -6.070) 7.490 16.055 ( -0.885 -4.298 6.070) 7.490 109.215 ( -0.012 -1.031 -0.096) 1.035 109.215 ( -0.012 -1.031 0.096) 1.035 109.228 ( -0.168 -1.357 -0.220) 1.385 109.228 ( -0.168 -1.357 0.220) 1.385 ======================= Grid point 202 (64/72) ======================= q-point: (-0.50 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -0.000 0.102 -0.000) 0.102 1.108 ( 0.000 0.102 0.000) 0.102 1.122 ( 0.000 1.990 -0.000) 1.990 1.122 ( 0.000 1.990 0.000) 1.990 1.351 ( 0.000 7.470 -0.000) 7.470 1.351 ( 0.000 7.470 0.000) 7.470 1.558 ( -0.000 11.074 0.000) 11.074 1.558 ( 0.000 11.074 0.000) 11.074 1.682 ( 0.000 1.992 0.000) 1.992 1.682 ( 0.000 1.992 0.000) 1.992 1.821 ( 0.000 -0.095 0.000) 0.095 1.821 ( 0.000 -0.095 0.000) 0.095 1.997 ( -0.000 5.418 0.000) 5.418 1.997 ( -0.000 5.418 0.000) 5.418 2.111 ( 0.000 -1.682 0.000) 1.682 2.111 ( 0.000 -1.682 0.000) 1.682 2.238 ( 0.000 5.735 0.000) 5.735 2.238 ( 0.000 5.735 0.000) 5.735 2.283 ( 0.000 -4.754 -0.000) 4.754 2.283 ( -0.000 -4.754 0.000) 4.754 3.204 ( 0.000 14.189 0.000) 14.189 3.204 ( 0.000 14.189 0.000) 14.189 3.391 ( 0.000 -1.783 0.000) 1.783 3.391 ( 0.000 -1.783 0.000) 1.783 6.695 ( 0.000 -2.821 0.000) 2.821 6.695 ( 0.000 -2.821 0.000) 2.821 7.076 ( 0.000 -5.332 0.000) 5.332 7.076 ( 0.000 -5.332 0.000) 5.332 7.562 ( 0.000 -11.224 0.000) 11.224 7.562 ( 0.000 -11.224 0.000) 11.224 7.673 ( 0.000 -4.227 0.000) 4.227 7.673 ( 0.000 -4.227 0.000) 4.227 8.993 ( 0.000 13.488 0.000) 13.488 8.993 ( 0.000 13.488 0.000) 13.488 9.323 ( 0.000 3.935 0.000) 3.935 9.323 ( 0.000 3.935 0.000) 3.935 14.669 ( -0.000 13.057 0.000) 13.057 14.669 ( 0.000 13.057 0.000) 13.057 14.837 ( 0.000 11.937 0.000) 11.937 14.837 ( 0.000 11.937 0.000) 11.937 16.018 ( 0.000 -3.293 -0.000) 3.293 16.018 ( -0.000 -3.293 0.000) 3.293 16.044 ( 0.000 -1.750 -0.000) 1.750 16.044 ( 0.000 -1.750 0.000) 1.750 109.215 ( 0.000 -1.111 0.000) 1.111 109.215 ( 0.000 -1.111 0.000) 1.111 109.226 ( 0.000 -1.398 0.000) 1.398 109.226 ( 0.000 -1.398 0.000) 1.398 ======================= Grid point 210 (65/72) ======================= q-point: ( 0.00 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 0.000 5.001 -0.514) 5.027 0.885 ( 0.000 5.001 0.514) 5.027 1.243 ( 0.000 -0.674 -5.991) 6.029 1.243 ( 0.000 -0.674 5.991) 6.029 1.479 ( 0.000 13.257 -3.531) 13.720 1.479 ( 0.000 13.257 3.531) 13.720 1.681 ( 0.000 0.902 -0.373) 0.976 1.681 ( 0.000 0.902 0.373) 0.976 1.805 ( 0.000 -1.642 -1.064) 1.956 1.805 ( 0.000 -1.642 1.064) 1.956 1.970 ( 0.000 0.352 -3.459) 3.476 1.970 ( 0.000 0.352 3.459) 3.476 2.016 ( 0.000 3.447 -2.262) 4.123 2.016 ( 0.000 3.447 2.262) 4.123 2.120 ( 0.000 -1.440 -0.447) 1.508 2.120 ( 0.000 -1.440 0.447) 1.508 2.212 ( 0.000 0.259 -1.014) 1.046 2.212 ( 0.000 0.259 1.014) 1.046 2.312 ( 0.000 0.285 -1.311) 1.341 2.312 ( 0.000 0.285 1.311) 1.341 3.301 ( 0.000 3.093 -0.973) 3.243 3.301 ( 0.000 3.093 0.973) 3.243 3.533 ( 0.000 8.199 -0.830) 8.241 3.533 ( 0.000 8.199 0.830) 8.241 6.672 ( 0.000 0.287 -0.132) 0.316 6.672 ( 0.000 0.287 0.132) 0.316 6.932 ( 0.000 -7.098 -0.446) 7.112 6.932 ( 0.000 -7.098 0.446) 7.112 7.386 ( 0.000 -3.536 -0.634) 3.592 7.386 ( 0.000 -3.536 0.634) 3.592 7.601 ( 0.000 -6.701 -0.897) 6.761 7.601 ( 0.000 -6.701 0.897) 6.761 9.230 ( 0.000 8.136 -1.571) 8.287 9.230 ( 0.000 8.136 1.571) 8.287 9.348 ( 0.000 4.273 -0.162) 4.276 9.348 ( 0.000 4.273 0.162) 4.276 14.686 ( 0.000 3.906 -4.398) 5.882 14.686 ( 0.000 3.906 4.398) 5.882 15.637 ( 0.000 7.981 -1.540) 8.129 15.637 ( 0.000 7.981 1.540) 8.129 15.935 ( 0.000 -4.050 -1.636) 4.367 15.935 ( 0.000 -4.050 1.636) 4.367 15.970 ( 0.000 2.406 -0.305) 2.425 15.970 ( 0.000 2.406 0.305) 2.425 109.201 ( 0.000 -0.616 -0.164) 0.638 109.201 ( 0.000 -0.616 0.164) 0.638 109.212 ( 0.000 -0.840 -0.098) 0.846 109.212 ( 0.000 -0.840 0.098) 0.846 ======================= Grid point 212 (66/72) ======================= q-point: ( 0.17 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 3.803 4.104 -1.827) 5.886 0.929 ( 3.803 4.104 1.827) 5.886 1.235 ( -1.043 -0.682 -6.729) 6.843 1.235 ( -1.043 -0.682 6.729) 6.843 1.481 ( 0.532 11.305 -2.454) 11.581 1.481 ( 0.532 11.305 2.454) 11.581 1.681 ( 0.068 1.678 -1.285) 2.115 1.681 ( 0.068 1.678 1.285) 2.115 1.790 ( -1.265 0.420 -1.468) 1.983 1.790 ( -1.265 0.420 1.468) 1.983 1.949 ( -2.258 1.332 -2.564) 3.667 1.949 ( -2.258 1.332 2.564) 3.667 2.007 ( 0.127 -0.756 -0.433) 0.880 2.007 ( 0.127 -0.756 0.433) 0.880 2.142 ( 1.148 1.879 -0.908) 2.382 2.142 ( 1.148 1.879 0.908) 2.382 2.193 ( -1.259 0.122 -1.356) 1.854 2.193 ( -1.259 0.122 1.356) 1.854 2.320 ( 0.580 -0.128 -0.461) 0.752 2.320 ( 0.580 -0.128 0.461) 0.752 3.317 ( 1.486 3.191 -0.866) 3.624 3.317 ( 1.486 3.191 0.866) 3.624 3.518 ( -1.405 7.974 -0.969) 8.155 3.518 ( -1.405 7.974 0.969) 8.155 6.670 ( -0.174 0.205 -0.095) 0.285 6.670 ( -0.174 0.205 0.095) 0.285 6.936 ( 0.336 -7.093 -0.408) 7.113 6.936 ( 0.336 -7.093 0.408) 7.113 7.391 ( 0.488 -3.549 -0.522) 3.620 7.391 ( 0.488 -3.549 0.522) 3.620 7.595 ( -0.483 -6.285 -0.789) 6.352 7.595 ( -0.483 -6.285 0.789) 6.352 9.226 ( -0.317 8.169 -1.371) 8.290 9.226 ( -0.317 8.169 1.371) 8.290 9.357 ( 0.769 3.679 -0.186) 3.763 9.357 ( 0.769 3.679 0.186) 3.763 14.707 ( 2.121 4.708 -3.359) 6.160 14.707 ( 2.121 4.708 3.359) 6.160 15.519 ( -10.154 10.167 -1.952) 14.501 15.519 ( -10.154 10.167 1.952) 14.501 15.933 ( 0.057 -3.992 -2.353) 4.635 15.933 ( 0.057 -3.992 2.353) 4.635 15.988 ( 0.854 -0.141 -3.672) 3.772 15.988 ( 0.854 -0.141 3.672) 3.772 109.200 ( -0.137 -0.664 -0.121) 0.689 109.200 ( -0.137 -0.664 0.121) 0.689 109.210 ( -0.231 -0.886 -0.167) 0.931 109.210 ( -0.231 -0.886 0.167) 0.931 ======================= Grid point 214 (67/72) ======================= q-point: ( 0.33 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 4.549 1.589 -3.553) 5.987 1.023 ( 4.549 1.589 3.553) 5.987 1.190 ( -3.156 -0.708 -6.410) 7.180 1.190 ( -3.156 -0.708 6.410) 7.180 1.517 ( 2.817 9.421 -0.486) 9.845 1.517 ( 2.817 9.421 0.486) 9.845 1.688 ( 0.728 1.975 -1.067) 2.361 1.688 ( 0.728 1.975 1.067) 2.361 1.756 ( -1.878 4.091 -2.002) 4.927 1.756 ( -1.878 4.091 2.002) 4.927 1.877 ( -4.180 0.910 -1.405) 4.503 1.877 ( -4.180 0.910 1.405) 4.503 2.034 ( 2.179 -2.026 -1.067) 3.161 2.034 ( 2.179 -2.026 1.067) 3.161 2.131 ( -1.711 2.898 -1.202) 3.574 2.131 ( -1.711 2.898 1.202) 3.574 2.193 ( 0.879 -0.658 -0.558) 1.232 2.193 ( 0.879 -0.658 0.558) 1.232 2.327 ( -0.015 0.749 -0.399) 0.849 2.327 ( -0.015 0.749 0.399) 0.849 3.360 ( 2.452 3.610 -0.603) 4.405 3.360 ( 2.452 3.610 0.603) 4.405 3.477 ( -2.334 7.333 -0.991) 7.759 3.477 ( -2.334 7.333 0.991) 7.759 6.666 ( -0.153 0.064 -0.036) 0.170 6.666 ( -0.153 0.064 0.036) 0.170 6.944 ( 0.346 -7.128 -0.260) 7.142 6.944 ( 0.346 -7.128 0.260) 7.142 7.403 ( 0.503 -3.570 -0.272) 3.615 7.403 ( 0.503 -3.570 0.272) 3.615 7.584 ( -0.485 -5.435 -0.474) 5.477 7.584 ( -0.485 -5.435 0.474) 5.477 9.219 ( -0.313 8.280 -0.803) 8.325 9.219 ( -0.313 8.280 0.803) 8.325 9.375 ( 0.747 2.448 -0.140) 2.563 9.375 ( 0.747 2.448 0.140) 2.563 14.788 ( 5.821 7.107 -1.947) 9.391 14.788 ( 5.821 7.107 1.947) 9.391 15.259 ( -13.180 10.994 -2.942) 17.414 15.259 ( -13.180 10.994 2.942) 17.414 15.939 ( 0.484 -3.791 -3.116) 4.931 15.939 ( 0.484 -3.791 3.116) 4.931 15.993 ( -0.243 -2.645 -3.969) 4.776 15.993 ( -0.243 -2.645 3.969) 4.776 109.197 ( -0.121 -0.756 -0.110) 0.774 109.197 ( -0.121 -0.756 0.110) 0.774 109.204 ( -0.250 -0.975 -0.207) 1.027 109.204 ( -0.250 -0.975 0.207) 1.027 ======================= Grid point 216 (68/72) ======================= q-point: (-0.50 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -0.000 0.033 -0.000) 0.033 1.110 ( 0.000 0.033 0.000) 0.033 1.115 ( 0.000 -1.036 -0.000) 1.036 1.115 ( 0.000 -1.036 0.000) 1.036 1.562 ( 0.000 10.609 -0.000) 10.609 1.562 ( 0.000 10.609 0.000) 10.609 1.713 ( -0.000 2.197 0.000) 2.197 1.713 ( 0.000 2.197 0.000) 2.197 1.718 ( 0.000 3.460 -0.000) 3.460 1.718 ( -0.000 3.460 0.000) 3.460 1.816 ( 0.000 1.549 0.000) 1.549 1.816 ( -0.000 1.549 0.000) 1.549 2.083 ( -0.000 -1.582 -0.000) 1.582 2.083 ( -0.000 -1.582 0.000) 1.582 2.091 ( 0.000 1.345 -0.000) 1.345 2.091 ( 0.000 1.345 0.000) 1.345 2.206 ( 0.000 -0.866 0.000) 0.866 2.206 ( 0.000 -0.866 0.000) 0.866 2.325 ( 0.000 1.975 -0.000) 1.975 2.325 ( 0.000 1.975 0.000) 1.975 3.405 ( 0.000 2.940 0.000) 2.940 3.405 ( 0.000 2.940 0.000) 2.940 3.433 ( -0.000 7.907 -0.000) 7.907 3.433 ( 0.000 7.907 0.000) 7.907 6.664 ( 0.000 0.005 0.000) 0.005 6.664 ( 0.000 0.005 0.000) 0.005 6.948 ( 0.000 -7.168 0.000) 7.168 6.948 ( 0.000 -7.168 0.000) 7.168 7.409 ( 0.000 -3.581 0.000) 3.581 7.409 ( 0.000 -3.581 0.000) 3.581 7.578 ( 0.000 -4.996 0.000) 4.996 7.578 ( 0.000 -4.996 0.000) 4.996 9.215 ( 0.000 8.357 0.000) 8.357 9.215 ( 0.000 8.357 0.000) 8.357 9.383 ( 0.000 1.810 0.000) 1.810 9.383 ( 0.000 1.810 0.000) 1.810 14.917 ( -0.000 11.006 0.000) 11.006 14.917 ( 0.000 11.006 0.000) 11.006 15.046 ( -0.000 8.106 0.000) 8.106 15.046 ( 0.000 8.106 0.000) 8.106 15.947 ( 0.000 -3.393 -0.000) 3.393 15.947 ( 0.000 -3.393 0.000) 3.393 15.987 ( 0.000 -3.626 -0.000) 3.626 15.987 ( 0.000 -3.626 0.000) 3.626 109.195 ( 0.000 -0.798 0.000) 0.798 109.195 ( 0.000 -0.798 0.000) 0.798 109.201 ( 0.000 -1.021 -0.000) 1.021 109.201 ( 0.000 -1.021 0.000) 1.021 ======================= Grid point 224 (69/72) ======================= q-point: ( 0.00 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 0.000 1.909 -0.110) 1.912 0.958 ( 0.000 1.909 0.110) 1.912 1.240 ( 0.000 0.137 -2.427) 2.431 1.240 ( 0.000 0.137 2.427) 2.431 1.679 ( 0.000 3.122 -1.673) 3.542 1.679 ( 0.000 3.122 1.673) 3.542 1.710 ( 0.000 2.951 -1.794) 3.454 1.710 ( 0.000 2.951 1.794) 3.454 1.767 ( 0.000 -0.140 -0.906) 0.917 1.767 ( 0.000 -0.140 0.906) 0.917 1.973 ( 0.000 0.269 -0.665) 0.717 1.973 ( 0.000 0.269 0.665) 0.717 2.012 ( 0.000 -2.068 -0.698) 2.183 2.012 ( 0.000 -2.068 0.698) 2.183 2.115 ( 0.000 -0.057 -0.379) 0.383 2.115 ( 0.000 -0.057 0.379) 0.383 2.245 ( 0.000 1.978 -1.820) 2.688 2.245 ( 0.000 1.978 1.820) 2.688 2.290 ( 0.000 -1.678 -1.385) 2.175 2.290 ( 0.000 -1.678 1.385) 2.175 3.352 ( 0.000 1.594 -0.175) 1.604 3.352 ( 0.000 1.594 0.175) 1.604 3.656 ( 0.000 3.213 -0.438) 3.243 3.656 ( 0.000 3.213 0.438) 3.243 6.703 ( 0.000 2.818 -0.595) 2.880 6.703 ( 0.000 2.818 0.595) 2.880 6.796 ( 0.000 -5.702 -0.895) 5.772 6.796 ( 0.000 -5.702 0.895) 5.772 7.376 ( 0.000 1.752 -0.463) 1.812 7.376 ( 0.000 1.751 0.463) 1.812 7.480 ( 0.000 -4.734 -0.118) 4.736 7.480 ( 0.000 -4.734 0.118) 4.736 9.354 ( 0.000 3.976 -0.593) 4.020 9.354 ( 0.000 3.976 0.593) 4.020 9.393 ( 0.000 0.154 -0.121) 0.196 9.393 ( 0.000 0.154 0.121) 0.196 14.745 ( 0.000 1.596 -1.813) 2.416 14.745 ( 0.000 1.596 1.813) 2.416 15.694 ( 0.000 -0.465 -1.130) 1.222 15.694 ( 0.000 -0.465 1.130) 1.222 15.911 ( 0.000 0.899 -0.799) 1.203 15.911 ( 0.000 0.899 0.799) 1.203 16.014 ( 0.000 1.173 -0.116) 1.179 16.014 ( 0.000 1.173 0.116) 1.179 109.193 ( 0.000 -0.230 -0.048) 0.235 109.193 ( 0.000 -0.230 0.048) 0.235 109.200 ( 0.000 -0.304 -0.033) 0.306 109.200 ( 0.000 -0.304 0.033) 0.306 ======================= Grid point 226 (70/72) ======================= q-point: ( 0.17 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 2.655 1.675 -0.146) 3.143 0.991 ( 2.655 1.675 0.146) 3.143 1.224 ( -1.621 -0.326 -2.752) 3.210 1.224 ( -1.621 -0.326 2.752) 3.210 1.641 ( -1.536 3.309 -1.059) 3.799 1.641 ( -1.536 3.309 1.059) 3.799 1.713 ( -0.152 1.188 -1.173) 1.676 1.713 ( -0.152 1.188 1.173) 1.676 1.812 ( 2.930 2.502 -1.994) 4.338 1.812 ( 2.930 2.502 1.994) 4.338 1.947 ( -1.828 -3.248 -0.755) 3.803 1.947 ( -1.828 -3.248 0.755) 3.803 1.976 ( -1.932 0.961 -1.873) 2.857 1.976 ( -1.932 0.961 1.873) 2.857 2.169 ( 2.545 0.166 -1.098) 2.777 2.169 ( 2.545 0.166 1.098) 2.777 2.230 ( -1.582 2.444 -1.433) 3.246 2.230 ( -1.582 2.444 1.433) 3.246 2.286 ( 0.431 -2.380 -0.562) 2.483 2.286 ( 0.431 -2.380 0.562) 2.483 3.370 ( 1.719 1.683 -0.137) 2.409 3.370 ( 1.719 1.683 0.137) 2.409 3.637 ( -1.810 3.070 -0.474) 3.595 3.637 ( -1.810 3.070 0.474) 3.595 6.702 ( -0.084 2.998 -0.509) 3.042 6.702 ( -0.084 2.998 0.509) 3.042 6.797 ( 0.152 -5.905 -0.783) 5.959 6.797 ( 0.152 -5.905 0.783) 5.959 7.382 ( 0.497 1.786 -0.396) 1.896 7.382 ( 0.497 1.786 0.396) 1.896 7.479 ( -0.041 -4.651 -0.110) 4.653 7.479 ( -0.041 -4.651 0.110) 4.653 9.351 ( -0.259 4.056 -0.525) 4.098 9.351 ( -0.259 4.056 0.525) 4.098 9.394 ( 0.017 -0.133 -0.076) 0.154 9.394 ( 0.017 -0.133 0.076) 0.154 14.777 ( 3.278 1.928 -1.331) 4.029 14.777 ( 3.278 1.928 1.331) 4.029 15.637 ( -6.153 1.830 -0.351) 6.429 15.637 ( -6.153 1.830 0.351) 6.429 15.904 ( -0.749 1.303 -0.963) 1.785 15.904 ( -0.749 1.303 0.963) 1.785 15.971 ( -2.872 -1.663 -2.637) 4.238 15.971 ( -2.872 -1.663 2.637) 4.238 109.190 ( -0.192 -0.246 -0.043) 0.315 109.190 ( -0.192 -0.246 0.043) 0.315 109.197 ( -0.286 -0.321 -0.065) 0.435 109.197 ( -0.286 -0.321 0.065) 0.435 ======================= Grid point 228 (71/72) ======================= q-point: ( 0.33 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 2.620 0.873 -0.710) 2.851 1.049 ( 2.620 0.873 0.710) 2.851 1.171 ( -3.139 -0.739 -2.636) 4.165 1.171 ( -3.139 -0.739 2.636) 4.165 1.645 ( 1.857 2.499 -1.195) 3.335 1.645 ( 1.857 2.499 1.195) 3.335 1.709 ( -0.062 0.776 -0.914) 1.201 1.709 ( -0.062 0.776 0.914) 1.201 1.852 ( 0.371 4.843 -2.750) 5.581 1.852 ( 0.371 4.843 2.750) 5.581 1.919 ( -1.534 2.178 -1.931) 3.290 1.919 ( -1.534 2.178 1.931) 3.290 1.959 ( 1.619 -3.789 -2.786) 4.974 1.959 ( 1.619 -3.789 2.786) 4.974 2.127 ( -4.660 -1.821 -1.168) 5.138 2.127 ( -4.660 -1.821 1.168) 5.138 2.244 ( 1.461 3.413 -0.592) 3.760 2.244 ( 1.461 3.413 0.592) 3.760 2.307 ( 1.089 -2.232 -0.525) 2.538 2.307 ( 1.089 -2.232 0.525) 2.538 3.423 ( 3.142 2.101 -0.147) 3.783 3.423 ( 3.142 2.101 0.147) 3.783 3.582 ( -3.196 2.531 -0.477) 4.104 3.582 ( -3.196 2.531 0.477) 4.104 6.700 ( -0.070 3.321 -0.286) 3.334 6.700 ( -0.070 3.321 0.286) 3.334 6.801 ( 0.148 -6.289 -0.458) 6.307 6.801 ( 0.148 -6.289 0.458) 6.307 7.394 ( 0.583 2.003 -0.226) 2.098 7.394 ( 0.583 2.003 0.226) 2.098 7.478 ( -0.080 -4.611 -0.073) 4.612 7.478 ( -0.080 -4.611 0.073) 4.612 9.345 ( -0.245 4.172 -0.316) 4.191 9.345 ( -0.245 4.172 0.316) 4.191 9.394 ( -0.025 -0.673 -0.026) 0.674 9.394 ( -0.025 -0.673 0.026) 0.674 14.895 ( 8.155 2.951 -0.600) 8.693 14.895 ( 8.155 2.951 0.600) 8.693 15.421 ( -13.390 4.326 -1.284) 14.130 15.421 ( -13.390 4.326 1.284) 14.130 15.891 ( -0.095 -0.357 -0.967) 1.035 15.891 ( -0.095 -0.357 0.967) 1.035 15.930 ( -1.196 -3.138 -3.043) 4.532 15.930 ( -1.196 -3.138 3.043) 4.532 109.186 ( -0.164 -0.271 -0.051) 0.321 109.186 ( -0.164 -0.271 0.051) 0.321 109.190 ( -0.314 -0.359 -0.088) 0.485 109.190 ( -0.314 -0.359 0.088) 0.485 ======================= Grid point 230 (72/72) ======================= q-point: (-0.50 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 1.15e-04 1.15e-04 1.15e-04 1.15e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 0.000 -0.086 -0.000) 0.086 1.103 ( -0.000 -0.086 0.000) 0.086 1.107 ( -0.000 -0.281 -0.000) 0.281 1.107 ( 0.000 -0.281 0.000) 0.281 1.678 ( 0.000 1.915 0.000) 1.915 1.678 ( 0.000 1.915 0.000) 1.915 1.712 ( -0.000 -1.678 0.000) 1.678 1.712 ( 0.000 -1.678 0.000) 1.678 1.843 ( -0.000 8.640 -0.000) 8.640 1.843 ( -0.000 8.640 -0.000) 8.640 1.898 ( -0.000 4.191 0.000) 4.191 1.898 ( 0.000 4.191 0.000) 4.191 2.024 ( -0.000 -4.125 -0.000) 4.125 2.024 ( -0.000 -4.125 0.000) 4.125 2.032 ( -0.000 -4.398 -0.000) 4.398 2.032 ( 0.000 -4.398 0.000) 4.398 2.259 ( 0.000 3.662 0.000) 3.662 2.259 ( 0.000 3.662 0.000) 3.662 2.320 ( 0.000 -2.002 -0.000) 2.002 2.320 ( 0.000 -2.002 0.000) 2.002 3.484 ( 0.000 3.764 0.000) 3.764 3.484 ( 0.000 3.764 0.000) 3.764 3.521 ( -0.000 0.804 0.000) 0.804 3.521 ( 0.000 0.804 0.000) 0.804 6.699 ( 0.000 3.465 0.000) 3.465 6.699 ( 0.000 3.465 0.000) 3.465 6.803 ( 0.000 -6.470 0.000) 6.470 6.803 ( 0.000 -6.470 0.000) 6.470 7.401 ( 0.000 2.227 0.000) 2.227 7.401 ( 0.000 2.227 0.000) 2.227 7.477 ( 0.000 -4.696 0.000) 4.696 7.477 ( 0.000 -4.696 0.000) 4.696 9.342 ( 0.000 4.210 0.000) 4.210 9.342 ( 0.000 4.210 0.000) 4.210 9.393 ( 0.000 -0.926 0.000) 0.926 9.393 ( 0.000 -0.926 0.000) 0.926 15.101 ( -0.000 6.343 0.000) 6.343 15.101 ( 0.000 6.343 0.000) 6.343 15.151 ( -0.000 1.654 0.000) 1.654 15.151 ( 0.000 1.654 0.000) 1.654 15.895 ( 0.000 -1.164 -0.000) 1.164 15.895 ( 0.000 -1.164 0.000) 1.164 15.914 ( 0.000 -2.864 -0.000) 2.864 15.914 ( -0.000 -2.864 0.000) 2.864 109.184 ( 0.000 -0.246 0.000) 0.246 109.184 ( 0.000 -0.246 0.000) 0.246 109.186 ( 0.000 -0.416 -0.000) 0.416 109.186 ( -0.000 -0.416 0.000) 0.416 =================== 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 3/12672 10.0 15.712 16.496 12.099 0.000 0.000 0.000 3/12672 20.0 4.803 7.562 4.014 0.000 0.000 0.000 3/12672 30.0 2.778 5.173 2.422 0.000 0.000 0.000 3/12672 40.0 1.990 4.017 1.757 0.000 0.000 0.000 3/12672 50.0 1.561 3.319 1.385 0.000 0.000 0.000 3/12672 60.0 1.288 2.849 1.145 0.000 0.000 0.000 3/12672 70.0 1.098 2.509 0.977 0.000 0.000 0.000 3/12672 80.0 0.958 2.250 0.852 0.000 0.000 0.000 3/12672 90.0 0.850 2.045 0.756 0.000 0.000 0.000 3/12672 100.0 0.764 1.877 0.679 0.000 0.000 0.000 3/12672 110.0 0.694 1.736 0.617 0.000 0.000 0.000 3/12672 120.0 0.635 1.615 0.565 0.000 0.000 0.000 3/12672 130.0 0.586 1.510 0.521 0.000 0.000 0.000 3/12672 140.0 0.544 1.417 0.483 0.000 0.000 0.000 3/12672 150.0 0.508 1.335 0.451 0.000 0.000 0.000 3/12672 160.0 0.476 1.262 0.422 0.000 0.000 0.000 3/12672 170.0 0.448 1.196 0.397 0.000 0.000 0.000 3/12672 180.0 0.423 1.136 0.375 0.000 0.000 0.000 3/12672 190.0 0.400 1.082 0.355 0.000 0.000 0.000 3/12672 200.0 0.380 1.033 0.337 0.000 0.000 0.000 3/12672 210.0 0.362 0.988 0.320 0.000 0.000 0.000 3/12672 220.0 0.346 0.946 0.306 0.000 0.000 0.000 3/12672 230.0 0.331 0.908 0.292 0.000 0.000 0.000 3/12672 240.0 0.317 0.872 0.280 0.000 0.000 0.000 3/12672 250.0 0.304 0.840 0.269 0.000 0.000 0.000 3/12672 260.0 0.292 0.809 0.258 0.000 0.000 0.000 3/12672 270.0 0.282 0.781 0.249 0.000 0.000 0.000 3/12672 280.0 0.271 0.754 0.240 0.000 0.000 0.000 3/12672 290.0 0.262 0.729 0.231 0.000 0.000 0.000 3/12672 300.0 0.253 0.706 0.223 0.000 0.000 0.000 3/12672 310.0 0.245 0.684 0.216 0.000 0.000 0.000 3/12672 320.0 0.237 0.664 0.209 0.000 0.000 0.000 3/12672 330.0 0.230 0.644 0.203 0.000 0.000 0.000 3/12672 340.0 0.223 0.626 0.197 0.000 0.000 0.000 3/12672 350.0 0.217 0.609 0.191 0.000 0.000 0.000 3/12672 360.0 0.211 0.592 0.186 0.000 0.000 0.000 3/12672 370.0 0.205 0.577 0.181 0.000 0.000 0.000 3/12672 380.0 0.200 0.562 0.176 0.000 0.000 0.000 3/12672 390.0 0.195 0.548 0.172 0.000 0.000 0.000 3/12672 400.0 0.190 0.535 0.167 0.000 0.000 0.000 3/12672 410.0 0.185 0.522 0.163 0.000 0.000 0.000 3/12672 420.0 0.181 0.510 0.159 0.000 0.000 0.000 3/12672 430.0 0.177 0.498 0.156 0.000 0.000 0.000 3/12672 440.0 0.173 0.487 0.152 0.000 0.000 0.000 3/12672 450.0 0.169 0.477 0.149 0.000 0.000 0.000 3/12672 460.0 0.165 0.466 0.145 0.000 0.000 0.000 3/12672 470.0 0.162 0.457 0.142 0.000 0.000 0.000 3/12672 480.0 0.158 0.447 0.139 0.000 0.000 0.000 3/12672 490.0 0.155 0.439 0.136 0.000 0.000 0.000 3/12672 500.0 0.152 0.430 0.134 0.000 0.000 0.000 3/12672 510.0 0.149 0.422 0.131 0.000 0.000 0.000 3/12672 520.0 0.146 0.414 0.128 0.000 0.000 0.000 3/12672 530.0 0.143 0.406 0.126 0.000 0.000 0.000 3/12672 540.0 0.141 0.399 0.124 0.000 0.000 0.000 3/12672 550.0 0.138 0.392 0.121 0.000 0.000 0.000 3/12672 560.0 0.136 0.385 0.119 0.000 0.000 0.000 3/12672 570.0 0.133 0.378 0.117 0.000 0.000 0.000 3/12672 580.0 0.131 0.372 0.115 0.000 0.000 0.000 3/12672 590.0 0.129 0.366 0.113 0.000 0.000 0.000 3/12672 600.0 0.127 0.360 0.111 0.000 0.000 0.000 3/12672 610.0 0.125 0.354 0.109 0.000 0.000 0.000 3/12672 620.0 0.123 0.349 0.108 0.000 0.000 0.000 3/12672 630.0 0.121 0.343 0.106 0.000 0.000 0.000 3/12672 640.0 0.119 0.338 0.104 0.000 0.000 0.000 3/12672 650.0 0.117 0.333 0.103 0.000 0.000 0.000 3/12672 660.0 0.115 0.328 0.101 0.000 0.000 0.000 3/12672 670.0 0.114 0.323 0.100 0.000 0.000 0.000 3/12672 680.0 0.112 0.319 0.098 0.000 0.000 0.000 3/12672 690.0 0.110 0.314 0.097 0.000 0.000 0.000 3/12672 700.0 0.109 0.310 0.095 0.000 0.000 0.000 3/12672 710.0 0.107 0.306 0.094 0.000 0.000 0.000 3/12672 720.0 0.106 0.302 0.093 0.000 0.000 0.000 3/12672 730.0 0.104 0.298 0.091 0.000 0.000 0.000 3/12672 740.0 0.103 0.294 0.090 0.000 0.000 0.000 3/12672 750.0 0.102 0.290 0.089 0.000 0.000 0.000 3/12672 760.0 0.100 0.287 0.088 0.000 0.000 0.000 3/12672 770.0 0.099 0.283 0.087 0.000 0.000 0.000 3/12672 780.0 0.098 0.280 0.086 0.000 0.000 0.000 3/12672 790.0 0.097 0.276 0.084 0.000 0.000 0.000 3/12672 800.0 0.095 0.273 0.083 0.000 0.000 0.000 3/12672 810.0 0.094 0.270 0.082 0.000 0.000 0.000 3/12672 820.0 0.093 0.267 0.081 0.000 0.000 0.000 3/12672 830.0 0.092 0.264 0.080 0.000 0.000 0.000 3/12672 840.0 0.091 0.261 0.079 0.000 0.000 0.000 3/12672 850.0 0.090 0.258 0.079 0.000 0.000 0.000 3/12672 860.0 0.089 0.255 0.078 0.000 0.000 0.000 3/12672 870.0 0.088 0.253 0.077 0.000 0.000 0.000 3/12672 880.0 0.087 0.250 0.076 0.000 0.000 0.000 3/12672 890.0 0.086 0.247 0.075 0.000 0.000 0.000 3/12672 900.0 0.085 0.245 0.074 0.000 0.000 0.000 3/12672 910.0 0.084 0.242 0.073 0.000 0.000 0.000 3/12672 920.0 0.083 0.240 0.073 0.000 0.000 0.000 3/12672 930.0 0.083 0.238 0.072 0.000 0.000 0.000 3/12672 940.0 0.082 0.235 0.071 0.000 0.000 0.000 3/12672 950.0 0.081 0.233 0.070 0.000 0.000 0.000 3/12672 960.0 0.080 0.231 0.070 0.000 0.000 0.000 3/12672 970.0 0.079 0.229 0.069 0.000 0.000 0.000 3/12672 980.0 0.079 0.227 0.068 0.000 0.000 0.000 3/12672 990.0 0.078 0.225 0.067 0.000 0.000 0.000 3/12672 1000.0 0.077 0.223 0.067 0.000 0.000 0.000 3/12672 Thermal conductivity related properties were written into "kappa-m6114.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:12:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|