----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:09:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.396345500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.396345500000001 0.000000000000000 c 0.000000000000000 0.000000000000000 2.900966820000000 Atomic positions (fractional): *1 Mg 0.67671256419993 0.17671256419994 0.00000000000000 24.305 2 Mg 0.17671256419994 0.32328743580007 0.00000000000000 24.305 3 Mg 0.82328743580007 0.67671256419993 0.00000000000000 24.305 4 Mg 0.32328743580007 0.82328743580007 0.00000000000000 24.305 *5 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 6 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 *7 B 0.37491130492011 0.12508869507989 0.00000000000000 10.811 8 B 0.87491130492011 0.37491130492011 0.00000000000000 10.811 9 B 0.12508869507989 0.62508869507989 0.00000000000000 10.811 10 B 0.62508869507989 0.87491130492011 0.00000000000000 10.811 *11 Ir 0.50000000000000 0.00000000000000 0.50000000000000 192.217 *12 Ir 0.21368239073219 0.06987539530059 0.50000000000000 192.217 13 Ir 0.93012460469941 0.21368239073219 0.50000000000000 192.217 14 Ir 0.43012460469941 0.28631760926781 0.50000000000000 192.217 15 Ir 0.71368239073219 0.43012460469941 0.50000000000000 192.217 16 Ir 0.00000000000000 0.50000000000000 0.50000000000000 192.217 17 Ir 0.28631760926781 0.56987539530059 0.50000000000000 192.217 18 Ir 0.56987539530059 0.71368239073219 0.50000000000000 192.217 19 Ir 0.06987539530059 0.78631760926781 0.50000000000000 192.217 20 Ir 0.78631760926781 0.93012460469941 0.50000000000000 192.217 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.396345500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.396345500000001 0.000000000000000 c 0.000000000000000 0.000000000000000 2.900966820000000 Atomic positions (fractional): *1 Mg 0.67671256419993 0.17671256419994 0.00000000000000 24.305 > 1 2 Mg 0.17671256419994 0.32328743580007 0.00000000000000 24.305 > 2 3 Mg 0.82328743580007 0.67671256419993 0.00000000000000 24.305 > 3 4 Mg 0.32328743580007 0.82328743580007 0.00000000000000 24.305 > 4 *5 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 5 6 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 6 *7 B 0.37491130492011 0.12508869507989 0.00000000000000 10.811 > 7 8 B 0.87491130492011 0.37491130492011 0.00000000000000 10.811 > 8 9 B 0.12508869507989 0.62508869507989 0.00000000000000 10.811 > 9 10 B 0.62508869507989 0.87491130492011 0.00000000000000 10.811 > 10 *11 Ir 0.50000000000000 0.00000000000000 0.50000000000000 192.217 > 11 *12 Ir 0.21368239073219 0.06987539530059 0.50000000000000 192.217 > 12 13 Ir 0.93012460469941 0.21368239073219 0.50000000000000 192.217 > 13 14 Ir 0.43012460469941 0.28631760926781 0.50000000000000 192.217 > 14 15 Ir 0.71368239073219 0.43012460469941 0.50000000000000 192.217 > 15 16 Ir 0.00000000000000 0.50000000000000 0.50000000000000 192.217 > 16 17 Ir 0.28631760926781 0.56987539530059 0.50000000000000 192.217 > 17 18 Ir 0.56987539530059 0.71368239073219 0.50000000000000 192.217 > 18 19 Ir 0.06987539530059 0.78631760926781 0.50000000000000 192.217 > 19 20 Ir 0.78631760926781 0.93012460469941 0.50000000000000 192.217 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.396345500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.396345500000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.603867279999999 Atomic positions (fractional): *1 Mg 0.67671256419993 0.17671256419994 0.00000000000000 24.305 > 1 2 Mg 0.67671256419993 0.17671256419994 0.25000000000000 24.305 > 1 3 Mg 0.67671256419993 0.17671256419994 0.50000000000000 24.305 > 1 4 Mg 0.67671256419993 0.17671256419994 0.75000000000000 24.305 > 1 5 Mg 0.17671256419994 0.32328743580007 0.00000000000000 24.305 > 2 6 Mg 0.17671256419994 0.32328743580007 0.25000000000000 24.305 > 2 7 Mg 0.17671256419994 0.32328743580007 0.50000000000000 24.305 > 2 8 Mg 0.17671256419994 0.32328743580007 0.75000000000000 24.305 > 2 9 Mg 0.82328743580007 0.67671256419993 0.00000000000000 24.305 > 3 10 Mg 0.82328743580007 0.67671256419993 0.25000000000000 24.305 > 3 11 Mg 0.82328743580007 0.67671256419993 0.50000000000000 24.305 > 3 12 Mg 0.82328743580007 0.67671256419993 0.75000000000000 24.305 > 3 13 Mg 0.32328743580007 0.82328743580007 0.00000000000000 24.305 > 4 14 Mg 0.32328743580007 0.82328743580007 0.25000000000000 24.305 > 4 15 Mg 0.32328743580007 0.82328743580007 0.50000000000000 24.305 > 4 16 Mg 0.32328743580007 0.82328743580007 0.75000000000000 24.305 > 4 *17 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 5 18 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 5 19 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 5 20 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 5 21 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 6 22 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 6 23 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 6 24 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 6 *25 B 0.37491130492011 0.12508869507989 0.00000000000000 10.811 > 7 26 B 0.37491130492011 0.12508869507989 0.25000000000000 10.811 > 7 27 B 0.37491130492011 0.12508869507989 0.50000000000000 10.811 > 7 28 B 0.37491130492011 0.12508869507989 0.75000000000000 10.811 > 7 29 B 0.87491130492011 0.37491130492011 0.00000000000000 10.811 > 8 30 B 0.87491130492011 0.37491130492011 0.25000000000000 10.811 > 8 31 B 0.87491130492011 0.37491130492011 0.50000000000000 10.811 > 8 32 B 0.87491130492011 0.37491130492011 0.75000000000000 10.811 > 8 33 B 0.12508869507989 0.62508869507989 0.00000000000000 10.811 > 9 34 B 0.12508869507989 0.62508869507989 0.25000000000000 10.811 > 9 35 B 0.12508869507989 0.62508869507989 0.50000000000000 10.811 > 9 36 B 0.12508869507989 0.62508869507989 0.75000000000000 10.811 > 9 37 B 0.62508869507989 0.87491130492011 0.00000000000000 10.811 > 10 38 B 0.62508869507989 0.87491130492011 0.25000000000000 10.811 > 10 39 B 0.62508869507989 0.87491130492011 0.50000000000000 10.811 > 10 40 B 0.62508869507989 0.87491130492011 0.75000000000000 10.811 > 10 *41 Ir 0.50000000000000 0.00000000000000 0.12500000000000 192.217 > 11 42 Ir 0.50000000000000 0.00000000000000 0.37500000000000 192.217 > 11 43 Ir 0.50000000000000 0.00000000000000 0.62500000000000 192.217 > 11 44 Ir 0.50000000000000 0.00000000000000 0.87500000000000 192.217 > 11 *45 Ir 0.21368239073219 0.06987539530059 0.12500000000000 192.217 > 12 46 Ir 0.21368239073219 0.06987539530059 0.37500000000000 192.217 > 12 47 Ir 0.21368239073219 0.06987539530059 0.62500000000000 192.217 > 12 48 Ir 0.21368239073219 0.06987539530059 0.87500000000000 192.217 > 12 49 Ir 0.93012460469941 0.21368239073219 0.12500000000000 192.217 > 13 50 Ir 0.93012460469941 0.21368239073219 0.37500000000000 192.217 > 13 51 Ir 0.93012460469941 0.21368239073219 0.62500000000000 192.217 > 13 52 Ir 0.93012460469941 0.21368239073219 0.87500000000000 192.217 > 13 53 Ir 0.43012460469941 0.28631760926781 0.12500000000000 192.217 > 14 54 Ir 0.43012460469941 0.28631760926781 0.37500000000000 192.217 > 14 55 Ir 0.43012460469941 0.28631760926781 0.62500000000000 192.217 > 14 56 Ir 0.43012460469941 0.28631760926781 0.87500000000000 192.217 > 14 57 Ir 0.71368239073219 0.43012460469941 0.12500000000000 192.217 > 15 58 Ir 0.71368239073219 0.43012460469941 0.37500000000000 192.217 > 15 59 Ir 0.71368239073219 0.43012460469941 0.62500000000000 192.217 > 15 60 Ir 0.71368239073219 0.43012460469941 0.87500000000000 192.217 > 15 61 Ir 0.00000000000000 0.50000000000000 0.12500000000000 192.217 > 16 62 Ir 0.00000000000000 0.50000000000000 0.37500000000000 192.217 > 16 63 Ir 0.00000000000000 0.50000000000000 0.62500000000000 192.217 > 16 64 Ir 0.00000000000000 0.50000000000000 0.87500000000000 192.217 > 16 65 Ir 0.28631760926781 0.56987539530059 0.12500000000000 192.217 > 17 66 Ir 0.28631760926781 0.56987539530059 0.37500000000000 192.217 > 17 67 Ir 0.28631760926781 0.56987539530059 0.62500000000000 192.217 > 17 68 Ir 0.28631760926781 0.56987539530059 0.87500000000000 192.217 > 17 69 Ir 0.56987539530059 0.71368239073219 0.12500000000000 192.217 > 18 70 Ir 0.56987539530059 0.71368239073219 0.37500000000000 192.217 > 18 71 Ir 0.56987539530059 0.71368239073219 0.62500000000000 192.217 > 18 72 Ir 0.56987539530059 0.71368239073219 0.87500000000000 192.217 > 18 73 Ir 0.06987539530059 0.78631760926781 0.12500000000000 192.217 > 19 74 Ir 0.06987539530059 0.78631760926781 0.37500000000000 192.217 > 19 75 Ir 0.06987539530059 0.78631760926781 0.62500000000000 192.217 > 19 76 Ir 0.06987539530059 0.78631760926781 0.87500000000000 192.217 > 19 77 Ir 0.78631760926781 0.93012460469941 0.12500000000000 192.217 > 20 78 Ir 0.78631760926781 0.93012460469941 0.37500000000000 192.217 > 20 79 Ir 0.78631760926781 0.93012460469941 0.62500000000000 192.217 > 20 80 Ir 0.78631760926781 0.93012460469941 0.87500000000000 192.217 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 111.6216518 0.0000000 0.0000000 0.0000000 111.6216518 0.0000000 0.0000000 0.0000000 148.6865096 -------------------------- Born effective charges -------------------------- 1 Mg 3.2487572 0.3511938 0.0000000 0.3511938 3.2487572 0.0000000 0.0000000 0.0000000 1.9332198 2 Mg 3.2487572 -0.3511938 0.0000000 -0.3511938 3.2487572 0.0000000 0.0000000 0.0000000 1.9332198 3 Mg 3.2487572 -0.3511938 0.0000000 -0.3511938 3.2487572 0.0000000 0.0000000 0.0000000 1.9332198 4 Mg 3.2487572 0.3511938 0.0000000 0.3511938 3.2487572 0.0000000 0.0000000 0.0000000 1.9332198 5 Al 1.5415332 -0.0727570 0.0000000 0.0727570 1.5415332 0.0000000 0.0000000 0.0000000 3.4250604 6 Al 1.5415332 0.0727570 0.0000000 -0.0727570 1.5415332 0.0000000 0.0000000 0.0000000 3.4250604 7 B 2.7944530 1.6798820 0.0000000 1.6798820 2.7944530 0.0000000 0.0000000 0.0000000 3.4821456 8 B 2.7944530 -1.6798820 0.0000000 -1.6798820 2.7944530 0.0000000 0.0000000 0.0000000 3.4821456 9 B 2.7944530 -1.6798820 0.0000000 -1.6798820 2.7944530 0.0000000 0.0000000 0.0000000 3.4821456 10 B 2.7944530 1.6798820 0.0000000 1.6798820 2.7944530 0.0000000 0.0000000 0.0000000 3.4821456 11 Ir -3.8825014 0.5618535 0.0000000 0.5618535 -3.8825014 0.0000000 0.0000000 0.0000000 1.0239161 12 Ir -4.1546120 -2.0787099 0.0000000 -1.8084856 -0.7181141 0.0000000 0.0000000 0.0000000 -3.8199268 13 Ir -0.7181141 1.8084856 0.0000000 2.0787099 -4.1546120 0.0000000 0.0000000 0.0000000 -3.8199268 14 Ir -0.7181141 -1.8084856 0.0000000 -2.0787099 -4.1546120 0.0000000 0.0000000 0.0000000 -3.8199268 15 Ir -4.1546120 2.0787099 0.0000000 1.8084856 -0.7181141 0.0000000 0.0000000 0.0000000 -3.8199268 16 Ir -3.8825014 -0.5618535 0.0000000 -0.5618535 -3.8825014 0.0000000 0.0000000 0.0000000 1.0239161 17 Ir -4.1546120 2.0787099 0.0000000 1.8084856 -0.7181141 0.0000000 0.0000000 0.0000000 -3.8199268 18 Ir -0.7181141 -1.8084856 0.0000000 -2.0787099 -4.1546120 0.0000000 0.0000000 0.0000000 -3.8199268 19 Ir -0.7181141 1.8084856 0.0000000 2.0787099 -4.1546120 0.0000000 0.0000000 0.0000000 -3.8199268 20 Ir -4.1546120 -2.0787099 0.0000000 -1.8084856 -0.7181141 0.0000000 0.0000000 0.0000000 -3.8199268 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 548 Number of blocks in projector: 548 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 142 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (548, 531), data: False |-- (102, 97), data: True |-- (142, 136), data: True |-- (144, 144), data: True |-- (160, 154), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 160 - Time: 0.329 Solver_block: 160 / 160 - Time: 0.221 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.556 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 548 Number of blocks in projector: 548 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 142 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (548, 531), data: False |-- (102, 97), data: True |-- (142, 136), data: True |-- (144, 144), data: True |-- (160, 154), 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 2026-01-09 04:09:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:09:10]------------------------- 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): [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.396345500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.396345500000001 0.000000000000000 c 0.000000000000000 0.000000000000000 2.900966820000000 Atomic positions (fractional): 1 Mg 0.67671256419993 0.17671256419994 0.00000000000000 24.305 2 Mg 0.17671256419994 0.32328743580007 0.00000000000000 24.305 3 Mg 0.82328743580007 0.67671256419993 0.00000000000000 24.305 4 Mg 0.32328743580007 0.82328743580007 0.00000000000000 24.305 5 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 6 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 7 B 0.37491130492011 0.12508869507989 0.00000000000000 10.811 8 B 0.87491130492011 0.37491130492011 0.00000000000000 10.811 9 B 0.12508869507989 0.62508869507989 0.00000000000000 10.811 10 B 0.62508869507989 0.87491130492011 0.00000000000000 10.811 11 Ir 0.50000000000000 0.00000000000000 0.50000000000000 192.217 12 Ir 0.21368239073219 0.06987539530059 0.50000000000000 192.217 13 Ir 0.93012460469941 0.21368239073219 0.50000000000000 192.217 14 Ir 0.43012460469941 0.28631760926781 0.50000000000000 192.217 15 Ir 0.71368239073219 0.43012460469941 0.50000000000000 192.217 16 Ir 0.00000000000000 0.50000000000000 0.50000000000000 192.217 17 Ir 0.28631760926781 0.56987539530059 0.50000000000000 192.217 18 Ir 0.56987539530059 0.71368239073219 0.50000000000000 192.217 19 Ir 0.06987539530059 0.78631760926781 0.50000000000000 192.217 20 Ir 0.78631760926781 0.93012460469941 0.50000000000000 192.217 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.396345500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.396345500000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.603867279999999 Atomic positions (fractional): 1 Mg 0.67671256419993 0.17671256419994 0.00000000000000 24.305 > 1 2 Mg 0.67671256419993 0.17671256419994 0.25000000000000 24.305 > 1 3 Mg 0.67671256419993 0.17671256419994 0.50000000000000 24.305 > 1 4 Mg 0.67671256419993 0.17671256419994 0.75000000000000 24.305 > 1 5 Mg 0.17671256419994 0.32328743580007 0.00000000000000 24.305 > 5 6 Mg 0.17671256419994 0.32328743580007 0.25000000000000 24.305 > 5 7 Mg 0.17671256419994 0.32328743580007 0.50000000000000 24.305 > 5 8 Mg 0.17671256419994 0.32328743580007 0.75000000000000 24.305 > 5 9 Mg 0.82328743580007 0.67671256419993 0.00000000000000 24.305 > 9 10 Mg 0.82328743580007 0.67671256419993 0.25000000000000 24.305 > 9 11 Mg 0.82328743580007 0.67671256419993 0.50000000000000 24.305 > 9 12 Mg 0.82328743580007 0.67671256419993 0.75000000000000 24.305 > 9 13 Mg 0.32328743580007 0.82328743580007 0.00000000000000 24.305 > 13 14 Mg 0.32328743580007 0.82328743580007 0.25000000000000 24.305 > 13 15 Mg 0.32328743580007 0.82328743580007 0.50000000000000 24.305 > 13 16 Mg 0.32328743580007 0.82328743580007 0.75000000000000 24.305 > 13 17 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 17 18 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 17 19 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 17 20 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 17 21 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 21 22 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 21 23 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 21 24 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 21 25 B 0.37491130492011 0.12508869507989 0.00000000000000 10.811 > 25 26 B 0.37491130492011 0.12508869507989 0.25000000000000 10.811 > 25 27 B 0.37491130492011 0.12508869507989 0.50000000000000 10.811 > 25 28 B 0.37491130492011 0.12508869507989 0.75000000000000 10.811 > 25 29 B 0.87491130492011 0.37491130492011 0.00000000000000 10.811 > 29 30 B 0.87491130492011 0.37491130492011 0.25000000000000 10.811 > 29 31 B 0.87491130492011 0.37491130492011 0.50000000000000 10.811 > 29 32 B 0.87491130492011 0.37491130492011 0.75000000000000 10.811 > 29 33 B 0.12508869507989 0.62508869507989 0.00000000000000 10.811 > 33 34 B 0.12508869507989 0.62508869507989 0.25000000000000 10.811 > 33 35 B 0.12508869507989 0.62508869507989 0.50000000000000 10.811 > 33 36 B 0.12508869507989 0.62508869507989 0.75000000000000 10.811 > 33 37 B 0.62508869507989 0.87491130492011 0.00000000000000 10.811 > 37 38 B 0.62508869507989 0.87491130492011 0.25000000000000 10.811 > 37 39 B 0.62508869507989 0.87491130492011 0.50000000000000 10.811 > 37 40 B 0.62508869507989 0.87491130492011 0.75000000000000 10.811 > 37 41 Ir 0.50000000000000 0.00000000000000 0.12500000000000 192.217 > 41 42 Ir 0.50000000000000 0.00000000000000 0.37500000000000 192.217 > 41 43 Ir 0.50000000000000 0.00000000000000 0.62500000000000 192.217 > 41 44 Ir 0.50000000000000 0.00000000000000 0.87500000000000 192.217 > 41 45 Ir 0.21368239073219 0.06987539530059 0.12500000000000 192.217 > 45 46 Ir 0.21368239073219 0.06987539530059 0.37500000000000 192.217 > 45 47 Ir 0.21368239073219 0.06987539530059 0.62500000000000 192.217 > 45 48 Ir 0.21368239073219 0.06987539530059 0.87500000000000 192.217 > 45 49 Ir 0.93012460469941 0.21368239073219 0.12500000000000 192.217 > 49 50 Ir 0.93012460469941 0.21368239073219 0.37500000000000 192.217 > 49 51 Ir 0.93012460469941 0.21368239073219 0.62500000000000 192.217 > 49 52 Ir 0.93012460469941 0.21368239073219 0.87500000000000 192.217 > 49 53 Ir 0.43012460469941 0.28631760926781 0.12500000000000 192.217 > 53 54 Ir 0.43012460469941 0.28631760926781 0.37500000000000 192.217 > 53 55 Ir 0.43012460469941 0.28631760926781 0.62500000000000 192.217 > 53 56 Ir 0.43012460469941 0.28631760926781 0.87500000000000 192.217 > 53 57 Ir 0.71368239073219 0.43012460469941 0.12500000000000 192.217 > 57 58 Ir 0.71368239073219 0.43012460469941 0.37500000000000 192.217 > 57 59 Ir 0.71368239073219 0.43012460469941 0.62500000000000 192.217 > 57 60 Ir 0.71368239073219 0.43012460469941 0.87500000000000 192.217 > 57 61 Ir 0.00000000000000 0.50000000000000 0.12500000000000 192.217 > 61 62 Ir 0.00000000000000 0.50000000000000 0.37500000000000 192.217 > 61 63 Ir 0.00000000000000 0.50000000000000 0.62500000000000 192.217 > 61 64 Ir 0.00000000000000 0.50000000000000 0.87500000000000 192.217 > 61 65 Ir 0.28631760926781 0.56987539530059 0.12500000000000 192.217 > 65 66 Ir 0.28631760926781 0.56987539530059 0.37500000000000 192.217 > 65 67 Ir 0.28631760926781 0.56987539530059 0.62500000000000 192.217 > 65 68 Ir 0.28631760926781 0.56987539530059 0.87500000000000 192.217 > 65 69 Ir 0.56987539530059 0.71368239073219 0.12500000000000 192.217 > 69 70 Ir 0.56987539530059 0.71368239073219 0.37500000000000 192.217 > 69 71 Ir 0.56987539530059 0.71368239073219 0.62500000000000 192.217 > 69 72 Ir 0.56987539530059 0.71368239073219 0.87500000000000 192.217 > 69 73 Ir 0.06987539530059 0.78631760926781 0.12500000000000 192.217 > 73 74 Ir 0.06987539530059 0.78631760926781 0.37500000000000 192.217 > 73 75 Ir 0.06987539530059 0.78631760926781 0.62500000000000 192.217 > 73 76 Ir 0.06987539530059 0.78631760926781 0.87500000000000 192.217 > 73 77 Ir 0.78631760926781 0.93012460469941 0.12500000000000 192.217 > 77 78 Ir 0.78631760926781 0.93012460469941 0.37500000000000 192.217 > 77 79 Ir 0.78631760926781 0.93012460469941 0.62500000000000 192.217 > 77 80 Ir 0.78631760926781 0.93012460469941 0.87500000000000 192.217 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 111.6216518 0.0000000 0.0000000 0.0000000 111.6216518 0.0000000 0.0000000 0.0000000 148.6865096 -------------------------- Born effective charges -------------------------- 1 Mg 3.2487572 0.3511938 0.0000000 0.3511938 3.2487572 0.0000000 0.0000000 0.0000000 1.9332198 2 Mg 3.2487572 -0.3511938 0.0000000 -0.3511938 3.2487572 0.0000000 0.0000000 0.0000000 1.9332198 3 Mg 3.2487572 -0.3511938 0.0000000 -0.3511938 3.2487572 0.0000000 0.0000000 0.0000000 1.9332198 4 Mg 3.2487572 0.3511938 0.0000000 0.3511938 3.2487572 0.0000000 0.0000000 0.0000000 1.9332198 5 Al 1.5415332 -0.0727570 0.0000000 0.0727570 1.5415332 0.0000000 0.0000000 0.0000000 3.4250604 6 Al 1.5415332 0.0727570 0.0000000 -0.0727570 1.5415332 0.0000000 0.0000000 0.0000000 3.4250604 7 B 2.7944530 1.6798820 0.0000000 1.6798820 2.7944530 0.0000000 0.0000000 0.0000000 3.4821456 8 B 2.7944530 -1.6798820 0.0000000 -1.6798820 2.7944530 0.0000000 0.0000000 0.0000000 3.4821456 9 B 2.7944530 -1.6798820 0.0000000 -1.6798820 2.7944530 0.0000000 0.0000000 0.0000000 3.4821456 10 B 2.7944530 1.6798820 0.0000000 1.6798820 2.7944530 0.0000000 0.0000000 0.0000000 3.4821456 11 Ir -3.8825014 0.5618535 0.0000000 0.5618535 -3.8825014 0.0000000 0.0000000 0.0000000 1.0239161 12 Ir -4.1546120 -2.0787099 0.0000000 -1.8084856 -0.7181141 0.0000000 0.0000000 0.0000000 -3.8199268 13 Ir -0.7181141 1.8084856 0.0000000 2.0787099 -4.1546120 0.0000000 0.0000000 0.0000000 -3.8199268 14 Ir -0.7181141 -1.8084856 0.0000000 -2.0787099 -4.1546120 0.0000000 0.0000000 0.0000000 -3.8199268 15 Ir -4.1546120 2.0787099 0.0000000 1.8084856 -0.7181141 0.0000000 0.0000000 0.0000000 -3.8199268 16 Ir -3.8825014 -0.5618535 0.0000000 -0.5618535 -3.8825014 0.0000000 0.0000000 0.0000000 1.0239161 17 Ir -4.1546120 2.0787099 0.0000000 1.8084856 -0.7181141 0.0000000 0.0000000 0.0000000 -3.8199268 18 Ir -0.7181141 -1.8084856 0.0000000 -2.0787099 -4.1546120 0.0000000 0.0000000 0.0000000 -3.8199268 19 Ir -0.7181141 1.8084856 0.0000000 2.0787099 -4.1546120 0.0000000 0.0000000 0.0000000 -3.8199268 20 Ir -4.1546120 -2.0787099 0.0000000 -1.8084856 -0.7181141 0.0000000 0.0000000 0.0000000 -3.8199268 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, 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: -0.00000006 (xy) -0.00000006 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:09:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:09:17]------------------------- 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): [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.396345500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.396345500000001 0.000000000000000 c 0.000000000000000 0.000000000000000 2.900966820000000 Atomic positions (fractional): 1 Mg 0.67671256419993 0.17671256419994 0.00000000000000 24.305 2 Mg 0.17671256419994 0.32328743580007 0.00000000000000 24.305 3 Mg 0.82328743580007 0.67671256419993 0.00000000000000 24.305 4 Mg 0.32328743580007 0.82328743580007 0.00000000000000 24.305 5 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 6 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 7 B 0.37491130492011 0.12508869507989 0.00000000000000 10.811 8 B 0.87491130492011 0.37491130492011 0.00000000000000 10.811 9 B 0.12508869507989 0.62508869507989 0.00000000000000 10.811 10 B 0.62508869507989 0.87491130492011 0.00000000000000 10.811 11 Ir 0.50000000000000 0.00000000000000 0.50000000000000 192.217 12 Ir 0.21368239073219 0.06987539530059 0.50000000000000 192.217 13 Ir 0.93012460469941 0.21368239073219 0.50000000000000 192.217 14 Ir 0.43012460469941 0.28631760926781 0.50000000000000 192.217 15 Ir 0.71368239073219 0.43012460469941 0.50000000000000 192.217 16 Ir 0.00000000000000 0.50000000000000 0.50000000000000 192.217 17 Ir 0.28631760926781 0.56987539530059 0.50000000000000 192.217 18 Ir 0.56987539530059 0.71368239073219 0.50000000000000 192.217 19 Ir 0.06987539530059 0.78631760926781 0.50000000000000 192.217 20 Ir 0.78631760926781 0.93012460469941 0.50000000000000 192.217 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.396345500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.396345500000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.603867279999999 Atomic positions (fractional): 1 Mg 0.67671256419993 0.17671256419994 0.00000000000000 24.305 > 1 2 Mg 0.67671256419993 0.17671256419994 0.25000000000000 24.305 > 1 3 Mg 0.67671256419993 0.17671256419994 0.50000000000000 24.305 > 1 4 Mg 0.67671256419993 0.17671256419994 0.75000000000000 24.305 > 1 5 Mg 0.17671256419994 0.32328743580007 0.00000000000000 24.305 > 5 6 Mg 0.17671256419994 0.32328743580007 0.25000000000000 24.305 > 5 7 Mg 0.17671256419994 0.32328743580007 0.50000000000000 24.305 > 5 8 Mg 0.17671256419994 0.32328743580007 0.75000000000000 24.305 > 5 9 Mg 0.82328743580007 0.67671256419993 0.00000000000000 24.305 > 9 10 Mg 0.82328743580007 0.67671256419993 0.25000000000000 24.305 > 9 11 Mg 0.82328743580007 0.67671256419993 0.50000000000000 24.305 > 9 12 Mg 0.82328743580007 0.67671256419993 0.75000000000000 24.305 > 9 13 Mg 0.32328743580007 0.82328743580007 0.00000000000000 24.305 > 13 14 Mg 0.32328743580007 0.82328743580007 0.25000000000000 24.305 > 13 15 Mg 0.32328743580007 0.82328743580007 0.50000000000000 24.305 > 13 16 Mg 0.32328743580007 0.82328743580007 0.75000000000000 24.305 > 13 17 Al 0.00000000000000 0.00000000000000 0.00000000000000 26.982 > 17 18 Al 0.00000000000000 0.00000000000000 0.25000000000000 26.982 > 17 19 Al 0.00000000000000 0.00000000000000 0.50000000000000 26.982 > 17 20 Al 0.00000000000000 0.00000000000000 0.75000000000000 26.982 > 17 21 Al 0.50000000000000 0.50000000000000 0.00000000000000 26.982 > 21 22 Al 0.50000000000000 0.50000000000000 0.25000000000000 26.982 > 21 23 Al 0.50000000000000 0.50000000000000 0.50000000000000 26.982 > 21 24 Al 0.50000000000000 0.50000000000000 0.75000000000000 26.982 > 21 25 B 0.37491130492011 0.12508869507989 0.00000000000000 10.811 > 25 26 B 0.37491130492011 0.12508869507989 0.25000000000000 10.811 > 25 27 B 0.37491130492011 0.12508869507989 0.50000000000000 10.811 > 25 28 B 0.37491130492011 0.12508869507989 0.75000000000000 10.811 > 25 29 B 0.87491130492011 0.37491130492011 0.00000000000000 10.811 > 29 30 B 0.87491130492011 0.37491130492011 0.25000000000000 10.811 > 29 31 B 0.87491130492011 0.37491130492011 0.50000000000000 10.811 > 29 32 B 0.87491130492011 0.37491130492011 0.75000000000000 10.811 > 29 33 B 0.12508869507989 0.62508869507989 0.00000000000000 10.811 > 33 34 B 0.12508869507989 0.62508869507989 0.25000000000000 10.811 > 33 35 B 0.12508869507989 0.62508869507989 0.50000000000000 10.811 > 33 36 B 0.12508869507989 0.62508869507989 0.75000000000000 10.811 > 33 37 B 0.62508869507989 0.87491130492011 0.00000000000000 10.811 > 37 38 B 0.62508869507989 0.87491130492011 0.25000000000000 10.811 > 37 39 B 0.62508869507989 0.87491130492011 0.50000000000000 10.811 > 37 40 B 0.62508869507989 0.87491130492011 0.75000000000000 10.811 > 37 41 Ir 0.50000000000000 0.00000000000000 0.12500000000000 192.217 > 41 42 Ir 0.50000000000000 0.00000000000000 0.37500000000000 192.217 > 41 43 Ir 0.50000000000000 0.00000000000000 0.62500000000000 192.217 > 41 44 Ir 0.50000000000000 0.00000000000000 0.87500000000000 192.217 > 41 45 Ir 0.21368239073219 0.06987539530059 0.12500000000000 192.217 > 45 46 Ir 0.21368239073219 0.06987539530059 0.37500000000000 192.217 > 45 47 Ir 0.21368239073219 0.06987539530059 0.62500000000000 192.217 > 45 48 Ir 0.21368239073219 0.06987539530059 0.87500000000000 192.217 > 45 49 Ir 0.93012460469941 0.21368239073219 0.12500000000000 192.217 > 49 50 Ir 0.93012460469941 0.21368239073219 0.37500000000000 192.217 > 49 51 Ir 0.93012460469941 0.21368239073219 0.62500000000000 192.217 > 49 52 Ir 0.93012460469941 0.21368239073219 0.87500000000000 192.217 > 49 53 Ir 0.43012460469941 0.28631760926781 0.12500000000000 192.217 > 53 54 Ir 0.43012460469941 0.28631760926781 0.37500000000000 192.217 > 53 55 Ir 0.43012460469941 0.28631760926781 0.62500000000000 192.217 > 53 56 Ir 0.43012460469941 0.28631760926781 0.87500000000000 192.217 > 53 57 Ir 0.71368239073219 0.43012460469941 0.12500000000000 192.217 > 57 58 Ir 0.71368239073219 0.43012460469941 0.37500000000000 192.217 > 57 59 Ir 0.71368239073219 0.43012460469941 0.62500000000000 192.217 > 57 60 Ir 0.71368239073219 0.43012460469941 0.87500000000000 192.217 > 57 61 Ir 0.00000000000000 0.50000000000000 0.12500000000000 192.217 > 61 62 Ir 0.00000000000000 0.50000000000000 0.37500000000000 192.217 > 61 63 Ir 0.00000000000000 0.50000000000000 0.62500000000000 192.217 > 61 64 Ir 0.00000000000000 0.50000000000000 0.87500000000000 192.217 > 61 65 Ir 0.28631760926781 0.56987539530059 0.12500000000000 192.217 > 65 66 Ir 0.28631760926781 0.56987539530059 0.37500000000000 192.217 > 65 67 Ir 0.28631760926781 0.56987539530059 0.62500000000000 192.217 > 65 68 Ir 0.28631760926781 0.56987539530059 0.87500000000000 192.217 > 65 69 Ir 0.56987539530059 0.71368239073219 0.12500000000000 192.217 > 69 70 Ir 0.56987539530059 0.71368239073219 0.37500000000000 192.217 > 69 71 Ir 0.56987539530059 0.71368239073219 0.62500000000000 192.217 > 69 72 Ir 0.56987539530059 0.71368239073219 0.87500000000000 192.217 > 69 73 Ir 0.06987539530059 0.78631760926781 0.12500000000000 192.217 > 73 74 Ir 0.06987539530059 0.78631760926781 0.37500000000000 192.217 > 73 75 Ir 0.06987539530059 0.78631760926781 0.62500000000000 192.217 > 73 76 Ir 0.06987539530059 0.78631760926781 0.87500000000000 192.217 > 73 77 Ir 0.78631760926781 0.93012460469941 0.12500000000000 192.217 > 77 78 Ir 0.78631760926781 0.93012460469941 0.37500000000000 192.217 > 77 79 Ir 0.78631760926781 0.93012460469941 0.62500000000000 192.217 > 77 80 Ir 0.78631760926781 0.93012460469941 0.87500000000000 192.217 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 111.6216518 0.0000000 0.0000000 0.0000000 111.6216518 0.0000000 0.0000000 0.0000000 148.6865096 -------------------------- Born effective charges -------------------------- 1 Mg 3.2487572 0.3511938 0.0000000 0.3511938 3.2487572 0.0000000 0.0000000 0.0000000 1.9332198 2 Mg 3.2487572 -0.3511938 0.0000000 -0.3511938 3.2487572 0.0000000 0.0000000 0.0000000 1.9332198 3 Mg 3.2487572 -0.3511938 0.0000000 -0.3511938 3.2487572 0.0000000 0.0000000 0.0000000 1.9332198 4 Mg 3.2487572 0.3511938 0.0000000 0.3511938 3.2487572 0.0000000 0.0000000 0.0000000 1.9332198 5 Al 1.5415332 -0.0727570 0.0000000 0.0727570 1.5415332 0.0000000 0.0000000 0.0000000 3.4250604 6 Al 1.5415332 0.0727570 0.0000000 -0.0727570 1.5415332 0.0000000 0.0000000 0.0000000 3.4250604 7 B 2.7944530 1.6798820 0.0000000 1.6798820 2.7944530 0.0000000 0.0000000 0.0000000 3.4821456 8 B 2.7944530 -1.6798820 0.0000000 -1.6798820 2.7944530 0.0000000 0.0000000 0.0000000 3.4821456 9 B 2.7944530 -1.6798820 0.0000000 -1.6798820 2.7944530 0.0000000 0.0000000 0.0000000 3.4821456 10 B 2.7944530 1.6798820 0.0000000 1.6798820 2.7944530 0.0000000 0.0000000 0.0000000 3.4821456 11 Ir -3.8825014 0.5618535 0.0000000 0.5618535 -3.8825014 0.0000000 0.0000000 0.0000000 1.0239161 12 Ir -4.1546120 -2.0787099 0.0000000 -1.8084856 -0.7181141 0.0000000 0.0000000 0.0000000 -3.8199268 13 Ir -0.7181141 1.8084856 0.0000000 2.0787099 -4.1546120 0.0000000 0.0000000 0.0000000 -3.8199268 14 Ir -0.7181141 -1.8084856 0.0000000 -2.0787099 -4.1546120 0.0000000 0.0000000 0.0000000 -3.8199268 15 Ir -4.1546120 2.0787099 0.0000000 1.8084856 -0.7181141 0.0000000 0.0000000 0.0000000 -3.8199268 16 Ir -3.8825014 -0.5618535 0.0000000 -0.5618535 -3.8825014 0.0000000 0.0000000 0.0000000 1.0239161 17 Ir -4.1546120 2.0787099 0.0000000 1.8084856 -0.7181141 0.0000000 0.0000000 0.0000000 -3.8199268 18 Ir -0.7181141 -1.8084856 0.0000000 -2.0787099 -4.1546120 0.0000000 0.0000000 0.0000000 -3.8199268 19 Ir -0.7181141 1.8084856 0.0000000 2.0787099 -4.1546120 0.0000000 0.0000000 0.0000000 -3.8199268 20 Ir -4.1546120 -2.0787099 0.0000000 -1.8084856 -0.7181141 0.0000000 0.0000000 0.0000000 -3.8199268 ---------------------------------------------------------------------------- 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 ... [ 5 5 17 ] 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: 0.65, Number of G-points: 299, Lambda: 0.76 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/54) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 54 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 1.906 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.698 ( 0.000 0.000 0.000) 0.000 2.698 ( 0.000 0.000 0.000) 0.000 2.778 ( 0.000 0.000 0.000) 0.000 2.831 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 3.334 ( 0.000 0.000 0.000) 0.000 3.994 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 4.543 ( 0.000 0.000 0.000) 0.000 5.249 ( 0.000 0.000 0.000) 0.000 5.834 ( 0.000 0.000 0.000) 0.000 6.192 ( 0.000 0.000 0.000) 0.000 6.192 ( 0.000 0.000 0.000) 0.000 6.431 ( 0.000 0.000 0.000) 0.000 6.431 ( 0.000 0.000 0.000) 0.000 6.462 ( 0.000 0.000 0.000) 0.000 6.475 ( 0.000 0.000 0.000) 0.000 6.490 ( 0.000 0.000 0.000) 0.000 6.542 ( 0.000 0.000 0.000) 0.000 6.864 ( 0.000 0.000 0.000) 0.000 6.864 ( 0.000 0.000 0.000) 0.000 8.979 ( 0.000 0.000 0.000) 0.000 9.014 ( 0.000 0.000 0.000) 0.000 9.014 ( 0.000 0.000 0.000) 0.000 9.193 ( 0.000 0.000 0.000) 0.000 9.216 ( 0.000 0.000 0.000) 0.000 9.462 ( 0.000 0.000 0.000) 0.000 10.185 ( 0.000 0.000 0.000) 0.000 10.185 ( 0.000 0.000 0.000) 0.000 10.426 ( 0.000 0.000 0.000) 0.000 10.426 ( 0.000 0.000 0.000) 0.000 14.395 ( 0.000 0.000 0.000) 0.000 14.395 ( 0.000 0.000 0.000) 0.000 15.837 ( 0.000 0.000 0.000) 0.000 15.837 ( 0.000 0.000 0.000) 0.000 15.886 ( 0.000 0.000 0.000) 0.000 16.255 ( 0.000 0.000 0.000) 0.000 16.529 ( 0.000 0.000 0.000) 0.000 16.870 ( 0.000 0.000 0.000) 0.000 17.214 ( 0.000 0.000 0.000) 0.000 17.621 ( 0.000 0.000 0.000) 0.000 17.879 ( 0.000 0.000 0.000) 0.000 17.879 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/54) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 27.285 0.000 0.000) 27.285 0.612 ( 28.058 0.000 0.000) 28.058 1.055 ( 45.591 0.000 0.000) 45.591 1.896 ( -3.000 0.000 0.000) 3.000 2.052 ( -14.057 0.000 0.000) 14.057 2.113 ( 0.652 0.000 0.000) 0.652 2.215 ( 9.600 0.000 0.000) 9.600 2.487 ( -5.032 0.000 0.000) 5.032 2.487 ( 0.727 0.000 0.000) 0.727 2.525 ( 1.330 0.000 0.000) 1.330 2.597 ( -4.652 0.000 0.000) 4.652 2.682 ( -2.621 0.000 0.000) 2.621 2.748 ( 3.116 0.000 0.000) 3.116 2.748 ( -2.455 0.000 0.000) 2.455 2.805 ( -0.239 0.000 0.000) 0.239 2.875 ( 6.877 0.000 0.000) 6.877 2.905 ( 0.448 0.000 0.000) 0.448 2.961 ( 4.010 0.000 0.000) 4.010 3.022 ( -0.321 0.000 0.000) 0.321 3.212 ( 12.005 0.000 0.000) 12.005 3.222 ( -2.073 0.000 0.000) 2.073 3.365 ( 3.662 0.000 0.000) 3.662 3.842 ( -9.223 0.000 0.000) 9.223 3.953 ( -4.299 0.000 0.000) 4.299 4.095 ( 3.133 0.000 0.000) 3.133 4.474 ( -6.623 0.000 0.000) 6.623 5.198 ( -3.085 0.000 0.000) 3.085 5.670 ( -12.452 0.000 0.000) 12.452 6.234 ( 3.217 0.000 0.000) 3.217 6.288 ( 4.440 0.000 0.000) 4.440 6.429 ( -0.154 0.000 0.000) 0.154 6.429 ( -0.133 0.000 0.000) 0.133 6.466 ( 0.290 0.000 0.000) 0.290 6.476 ( 0.037 0.000 0.000) 0.037 6.483 ( -0.311 0.000 0.000) 0.311 6.536 ( -0.536 0.000 0.000) 0.536 6.883 ( 1.523 0.000 0.000) 1.523 6.926 ( 0.493 0.000 0.000) 0.493 8.983 ( 0.350 0.000 0.000) 0.350 9.013 ( -0.107 0.000 0.000) 0.107 9.190 ( 2.656 0.000 0.000) 2.656 9.196 ( 0.226 0.000 0.000) 0.226 9.214 ( -0.156 0.000 0.000) 0.156 9.416 ( -3.635 0.000 0.000) 3.635 10.236 ( 3.612 0.000 0.000) 3.612 10.258 ( 2.243 0.000 0.000) 2.243 10.435 ( 0.928 0.000 0.000) 0.928 10.440 ( 0.028 0.000 0.000) 0.028 14.320 ( -6.029 0.000 0.000) 6.029 14.330 ( -5.868 0.000 0.000) 5.868 15.695 ( -7.236 0.000 0.000) 7.236 15.769 ( -5.227 0.000 0.000) 5.227 16.275 ( 1.933 0.000 0.000) 1.933 16.300 ( 17.603 0.000 0.000) 17.603 16.497 ( -2.868 0.000 0.000) 2.868 16.983 ( 8.632 0.000 0.000) 8.632 17.160 ( -4.482 0.000 0.000) 4.482 17.578 ( -4.113 0.000 0.000) 4.113 17.884 ( 0.368 0.000 0.000) 0.368 17.884 ( 0.406 0.000 0.000) 0.406 ======================= Grid point 2 (3/54) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 24.613 0.000 0.000) 24.613 1.181 ( 25.197 0.000 0.000) 25.197 1.607 ( -15.039 0.000 0.000) 15.039 1.674 ( -20.828 0.000 0.000) 20.828 1.939 ( 28.897 0.000 0.000) 28.897 2.191 ( 6.739 0.000 0.000) 6.739 2.341 ( -6.284 0.000 0.000) 6.284 2.404 ( 1.608 0.000 0.000) 1.608 2.490 ( -13.553 0.000 0.000) 13.553 2.526 ( -3.456 0.000 0.000) 3.456 2.531 ( 2.506 0.000 0.000) 2.506 2.554 ( 0.769 0.000 0.000) 0.769 2.695 ( -1.726 0.000 0.000) 1.726 2.708 ( -2.557 0.000 0.000) 2.557 2.875 ( 2.736 0.000 0.000) 2.736 2.906 ( -0.496 0.000 0.000) 0.496 3.058 ( 4.983 0.000 0.000) 4.983 3.081 ( 5.723 0.000 0.000) 5.723 3.088 ( 8.261 0.000 0.000) 8.261 3.157 ( -3.994 0.000 0.000) 3.994 3.465 ( 11.628 0.000 0.000) 11.628 3.470 ( 5.078 0.000 0.000) 5.078 3.640 ( -7.510 0.000 0.000) 7.510 3.788 ( -11.747 0.000 0.000) 11.747 4.160 ( 3.704 0.000 0.000) 3.704 4.290 ( -8.763 0.000 0.000) 8.763 5.202 ( 4.599 0.000 0.000) 4.599 5.392 ( -12.283 0.000 0.000) 12.283 6.301 ( 2.726 0.000 0.000) 2.726 6.336 ( -0.122 0.000 0.000) 0.122 6.426 ( -0.062 0.000 0.000) 0.062 6.427 ( -0.090 0.000 0.000) 0.090 6.472 ( 0.265 0.000 0.000) 0.265 6.476 ( -0.089 0.000 0.000) 0.089 6.493 ( 1.250 0.000 0.000) 1.250 6.520 ( -1.027 0.000 0.000) 1.027 6.916 ( 1.299 0.000 0.000) 1.299 6.931 ( -0.137 0.000 0.000) 0.137 8.994 ( 0.652 0.000 0.000) 0.652 9.007 ( -0.492 0.000 0.000) 0.492 9.202 ( 0.336 0.000 0.000) 0.336 9.209 ( -0.292 0.000 0.000) 0.292 9.258 ( 3.478 0.000 0.000) 3.478 9.334 ( -3.761 0.000 0.000) 3.761 10.293 ( 1.398 0.000 0.000) 1.398 10.298 ( 0.956 0.000 0.000) 0.956 10.452 ( 0.975 0.000 0.000) 0.975 10.458 ( 0.745 0.000 0.000) 0.745 14.203 ( -3.473 0.000 0.000) 3.473 14.209 ( -3.971 0.000 0.000) 3.971 15.617 ( -0.360 0.000 0.000) 0.360 15.662 ( -4.105 0.000 0.000) 4.105 16.335 ( 3.552 0.000 0.000) 3.552 16.419 ( -4.120 0.000 0.000) 4.120 16.664 ( 15.932 0.000 0.000) 15.932 16.954 ( -10.757 0.000 0.000) 10.757 17.242 ( 10.508 0.000 0.000) 10.508 17.447 ( -8.115 0.000 0.000) 8.115 17.891 ( 0.257 0.000 0.000) 0.257 17.892 ( 0.211 0.000 0.000) 0.211 ======================= Grid point 6 (4/54) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 19.170 19.170 0.000) 27.111 0.894 ( 19.500 19.500 0.000) 27.577 1.421 ( 29.416 29.416 0.000) 41.600 1.921 ( 0.732 0.732 0.000) 1.035 2.015 ( -6.200 -6.200 0.000) 8.768 2.135 ( -1.726 -1.726 0.000) 2.441 2.232 ( 2.381 2.381 0.000) 3.367 2.318 ( -5.279 -5.279 0.000) 7.466 2.501 ( -0.341 -0.341 0.000) 0.482 2.513 ( -2.871 -2.871 0.000) 4.060 2.583 ( -3.054 -3.054 0.000) 4.319 2.679 ( 0.929 0.929 0.000) 1.314 2.724 ( 0.898 0.898 0.000) 1.270 2.809 ( 4.132 4.132 0.000) 5.843 2.813 ( -0.090 -0.090 0.000) 0.127 2.929 ( 1.427 1.427 0.000) 2.018 2.974 ( 1.836 1.836 0.000) 2.596 2.979 ( 7.569 7.569 0.000) 10.705 3.145 ( 3.956 3.956 0.000) 5.595 3.151 ( 1.706 1.706 0.000) 2.413 3.202 ( -1.910 -1.910 0.000) 2.701 3.416 ( 3.939 3.939 0.000) 5.570 3.722 ( -8.160 -8.160 0.000) 11.541 4.013 ( 1.055 1.055 0.000) 1.492 4.073 ( -0.342 -0.342 0.000) 0.484 4.435 ( -3.835 -3.835 0.000) 5.424 5.114 ( -6.011 -6.011 0.000) 8.501 5.524 ( -11.966 -11.966 0.000) 16.923 6.273 ( 3.151 3.151 0.000) 4.456 6.352 ( 4.055 4.055 0.000) 5.735 6.427 ( -0.126 -0.126 0.000) 0.179 6.428 ( -0.108 -0.108 0.000) 0.153 6.464 ( -1.014 -1.014 0.000) 1.434 6.468 ( 0.233 0.233 0.000) 0.329 6.477 ( 0.044 0.044 0.000) 0.063 6.529 ( -0.570 -0.570 0.000) 0.806 6.902 ( 1.469 1.469 0.000) 2.077 6.936 ( 0.678 0.678 0.000) 0.959 8.989 ( 0.570 0.570 0.000) 0.806 9.025 ( 0.477 0.477 0.000) 0.675 9.191 ( 1.151 1.151 0.000) 1.627 9.198 ( 0.193 0.193 0.000) 0.273 9.213 ( -0.117 -0.117 0.000) 0.166 9.387 ( -2.872 -2.872 0.000) 4.061 10.219 ( 1.378 1.378 0.000) 1.948 10.363 ( 5.103 5.103 0.000) 7.217 10.379 ( -1.936 -1.936 0.000) 2.738 10.489 ( 2.112 2.112 0.000) 2.986 14.259 ( -5.120 -5.120 0.000) 7.241 14.261 ( -5.288 -5.288 0.000) 7.478 15.570 ( -2.677 -2.677 0.000) 3.786 15.850 ( -5.403 -5.403 0.000) 7.641 16.291 ( 1.514 1.514 0.000) 2.140 16.386 ( 12.239 12.239 0.000) 17.309 16.470 ( -2.355 -2.355 0.000) 3.331 17.080 ( 7.656 7.656 0.000) 10.827 17.106 ( -4.752 -4.752 0.000) 6.721 17.544 ( -3.169 -3.169 0.000) 4.481 17.887 ( 0.315 0.315 0.000) 0.446 17.889 ( 0.358 0.358 0.000) 0.507 ======================= Grid point 7 (5/54) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 21.605 10.792 0.000) 24.150 1.321 ( 20.207 13.434 0.000) 24.265 1.720 ( -15.252 9.292 0.000) 17.860 1.736 ( -18.033 5.190 0.000) 18.765 2.069 ( 21.911 8.807 0.000) 23.615 2.166 ( 6.823 -1.828 0.000) 7.064 2.274 ( -0.155 -5.463 0.000) 5.465 2.336 ( 4.934 -11.371 0.000) 12.396 2.432 ( -3.412 0.841 0.000) 3.514 2.466 ( -6.521 -8.724 0.000) 10.892 2.502 ( -0.598 0.673 0.000) 0.900 2.624 ( -9.996 11.841 0.000) 15.496 2.755 ( 1.617 4.029 0.000) 4.341 2.789 ( -1.544 2.883 0.000) 3.271 2.894 ( 2.890 2.121 0.000) 3.585 2.933 ( -0.843 2.604 0.000) 2.737 3.050 ( 4.562 -0.746 0.000) 4.623 3.088 ( 6.711 0.700 0.000) 6.748 3.142 ( -3.700 -1.451 0.000) 3.975 3.186 ( 1.970 5.714 0.000) 6.044 3.372 ( 8.139 -5.504 0.000) 9.826 3.510 ( -1.916 -1.597 0.000) 2.495 3.578 ( 6.033 -0.278 0.000) 6.040 3.878 ( -12.467 7.079 0.000) 14.337 4.157 ( 6.218 -0.120 0.000) 6.220 4.308 ( -7.456 1.755 0.000) 7.660 5.059 ( 2.987 -12.047 0.000) 12.412 5.242 ( -12.727 -12.778 0.000) 18.035 6.340 ( 2.834 2.944 0.000) 4.086 6.386 ( -1.139 3.542 0.000) 3.721 6.425 ( -0.030 -0.089 0.000) 0.094 6.426 ( -0.099 -0.080 0.000) 0.127 6.474 ( 0.222 0.141 0.000) 0.263 6.476 ( 2.045 -1.151 0.000) 2.346 6.477 ( -0.066 0.076 0.000) 0.101 6.512 ( -1.133 -0.546 0.000) 1.257 6.932 ( 1.156 1.283 0.000) 1.727 6.945 ( 0.007 1.007 0.000) 1.007 9.006 ( 0.940 1.046 0.000) 1.406 9.023 ( -0.586 1.292 0.000) 1.419 9.203 ( 0.278 0.102 0.000) 0.297 9.209 ( -0.231 -0.017 0.000) 0.232 9.240 ( 3.096 -1.171 0.000) 3.310 9.313 ( -3.651 -1.946 0.000) 4.138 10.267 ( 2.580 -0.304 0.000) 2.598 10.322 ( -2.592 -0.395 0.000) 2.622 10.476 ( 4.043 3.732 0.000) 5.502 10.519 ( 0.081 3.596 0.000) 3.597 14.154 ( -3.171 -3.983 0.000) 5.091 14.157 ( -3.347 -4.183 0.000) 5.357 15.577 ( 2.987 -1.318 0.000) 3.265 15.688 ( -7.220 -0.355 0.000) 7.229 16.339 ( 2.842 0.386 0.000) 2.868 16.407 ( -3.356 -1.083 0.000) 3.526 16.688 ( 13.870 2.748 0.000) 14.140 16.944 ( -9.946 -1.475 0.000) 10.055 17.273 ( 9.059 2.937 0.000) 9.523 17.442 ( -6.481 -0.578 0.000) 6.507 17.894 ( 0.265 0.248 0.000) 0.363 17.895 ( 0.145 0.269 0.000) 0.306 ======================= Grid point 12 (6/54) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 14.146 14.146 0.000) 20.005 1.632 ( 14.874 14.874 0.000) 21.035 1.809 ( -2.773 -2.773 0.000) 3.921 1.918 ( -3.265 -3.265 0.000) 4.618 1.962 ( 0.878 0.878 0.000) 1.242 2.142 ( -7.174 -7.174 0.000) 10.145 2.146 ( -2.304 -2.304 0.000) 3.259 2.263 ( -9.443 -9.443 0.000) 13.354 2.328 ( 6.187 6.187 0.000) 8.750 2.395 ( -1.945 -1.945 0.000) 2.751 2.663 ( 13.002 13.002 0.000) 18.388 2.804 ( 1.107 1.107 0.000) 1.566 2.815 ( 0.069 0.069 0.000) 0.098 2.884 ( 4.383 4.383 0.000) 6.198 2.957 ( 3.007 3.007 0.000) 4.252 2.993 ( 1.086 1.086 0.000) 1.536 3.025 ( -1.263 -1.263 0.000) 1.785 3.038 ( 0.958 0.958 0.000) 1.355 3.096 ( -2.835 -2.835 0.000) 4.010 3.213 ( -7.905 -7.905 0.000) 11.180 3.296 ( 2.991 2.991 0.000) 4.229 3.397 ( -5.530 -5.530 0.000) 7.821 3.757 ( 13.085 13.085 0.000) 18.505 3.965 ( -3.408 -3.408 0.000) 4.820 4.219 ( 7.967 7.967 0.000) 11.267 4.347 ( -0.258 -0.258 0.000) 0.365 4.806 ( -6.778 -6.778 0.000) 9.586 4.926 ( -14.432 -14.432 0.000) 20.409 6.396 ( 1.955 1.955 0.000) 2.765 6.424 ( -0.029 -0.029 0.000) 0.041 6.424 ( -0.067 -0.067 0.000) 0.095 6.425 ( -0.613 -0.613 0.000) 0.867 6.477 ( 0.118 0.118 0.000) 0.167 6.478 ( 1.587 1.587 0.000) 2.245 6.478 ( 0.008 0.008 0.000) 0.011 6.502 ( -0.565 -0.565 0.000) 0.799 6.957 ( 0.823 0.823 0.000) 1.164 6.962 ( 0.394 0.394 0.000) 0.557 9.032 ( 1.234 1.234 0.000) 1.745 9.045 ( 0.315 0.315 0.000) 0.445 9.206 ( 0.124 0.124 0.000) 0.176 9.208 ( -0.071 -0.071 0.000) 0.101 9.229 ( 0.489 0.489 0.000) 0.692 9.263 ( -2.383 -2.383 0.000) 3.370 10.275 ( 0.884 0.884 0.000) 1.250 10.299 ( -1.287 -1.287 0.000) 1.820 10.562 ( 3.126 3.126 0.000) 4.420 10.580 ( 1.466 1.466 0.000) 2.074 14.073 ( -2.589 -2.589 0.000) 3.662 14.074 ( -2.651 -2.651 0.000) 3.749 15.582 ( 1.734 1.734 0.000) 2.452 15.640 ( -3.265 -3.265 0.000) 4.618 16.353 ( 0.967 0.967 0.000) 1.367 16.379 ( -1.394 -1.394 0.000) 1.972 16.778 ( 5.122 5.122 0.000) 7.244 16.882 ( -4.203 -4.203 0.000) 5.944 17.352 ( 3.811 3.811 0.000) 5.389 17.416 ( -2.035 -2.035 0.000) 2.878 17.899 ( 0.194 0.194 0.000) 0.275 17.900 ( 0.123 0.123 0.000) 0.173 ======================= Grid point 25 (7/54) ======================= q-point: ( 0.00 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 0.000 0.000 28.270) 28.270 0.592 ( -0.000 0.000 28.270) 28.270 1.253 ( 0.000 0.000 59.216) 59.216 1.975 ( -0.000 0.000 6.569) 6.569 2.199 ( -0.000 0.000 9.286) 9.286 2.199 ( -0.000 0.000 9.286) 9.286 2.371 ( 0.000 0.000 14.395) 14.395 2.494 ( 0.000 0.000 -2.222) 2.222 2.604 ( 0.000 0.000 7.918) 7.918 2.604 ( 0.000 0.000 7.918) 7.918 2.744 ( -0.000 -0.000 5.398) 5.398 2.744 ( -0.000 0.000 5.398) 5.398 2.800 ( 0.000 -0.000 11.705) 11.705 2.838 ( 0.000 0.000 1.977) 1.977 2.931 ( 0.000 0.000 9.807) 9.807 2.953 ( 0.000 0.000 9.337) 9.337 2.999 ( 0.000 0.000 9.793) 9.793 2.999 ( 0.000 0.000 9.793) 9.793 3.158 ( 0.000 0.000 12.879) 12.879 3.158 ( 0.000 0.000 12.879) 12.879 3.297 ( 0.000 0.000 4.996) 4.996 3.370 ( 0.000 0.000 3.656) 3.656 4.017 ( 0.000 0.000 2.173) 2.173 4.029 ( 0.000 0.000 3.264) 3.264 4.029 ( 0.000 0.000 3.264) 3.264 4.534 ( -0.000 -0.000 -0.688) 0.688 5.254 ( 0.000 0.000 0.486) 0.486 5.771 ( 0.000 0.000 -5.905) 5.905 6.166 ( 0.000 0.000 -2.478) 2.478 6.166 ( -0.000 -0.000 -2.478) 2.478 6.478 ( 0.000 0.000 -1.100) 1.100 6.530 ( 0.000 0.000 -1.197) 1.197 6.606 ( -0.000 -0.000 16.807) 16.807 6.606 ( 0.000 0.000 16.807) 16.807 6.642 ( 0.000 0.000 16.081) 16.081 6.726 ( 0.000 0.000 20.895) 20.895 6.834 ( 0.000 0.000 -2.882) 2.882 6.834 ( 0.000 0.000 -2.882) 2.882 8.964 ( 0.000 0.000 -1.500) 1.500 9.006 ( 0.000 0.000 -0.790) 0.790 9.006 ( 0.000 0.000 -0.790) 0.790 9.306 ( 0.000 0.000 8.686) 8.686 9.424 ( -0.000 -0.000 12.743) 12.743 9.431 ( 0.000 0.000 -2.898) 2.898 10.187 ( -0.000 -0.000 0.115) 0.115 10.187 ( -0.000 -0.000 0.115) 0.115 10.418 ( 0.000 0.000 -0.800) 0.800 10.418 ( -0.000 0.000 -0.800) 0.800 14.236 ( 0.000 0.000 -14.389) 14.389 14.236 ( 0.000 0.000 -14.389) 14.389 15.756 ( 0.000 0.000 -7.712) 7.712 15.756 ( 0.000 0.000 -7.712) 7.712 15.774 ( -0.000 0.000 -10.788) 10.788 16.261 ( 0.000 0.000 -2.844) 2.844 16.817 ( 0.000 0.000 8.306) 8.306 17.020 ( 0.000 -0.000 17.418) 17.418 17.060 ( 0.000 0.000 -14.811) 14.811 17.598 ( 0.000 0.000 2.108) 2.108 18.036 ( -0.000 -0.000 14.365) 14.365 18.036 ( 0.000 0.000 14.365) 14.365 ======================= Grid point 26 (8/54) ======================= q-point: ( 0.20 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 18.745 0.000 19.408) 26.983 0.954 ( 23.651 0.000 19.633) 30.738 1.513 ( 22.050 0.000 40.971) 46.528 1.962 ( -2.973 0.000 6.362) 7.023 2.207 ( 0.312 0.000 8.703) 8.709 2.208 ( -13.324 0.000 13.352) 18.863 2.285 ( 6.383 0.000 6.415) 9.050 2.463 ( -1.194 0.000 1.505) 1.921 2.589 ( -2.440 0.000 3.583) 4.335 2.606 ( -1.562 0.000 6.945) 7.119 2.664 ( -1.351 0.000 8.597) 8.702 2.752 ( -0.331 0.000 7.839) 7.846 2.847 ( -1.775 0.000 7.604) 7.808 2.856 ( 1.620 0.000 9.909) 10.041 2.910 ( 0.083 0.000 9.726) 9.726 2.969 ( 6.246 0.000 9.166) 11.092 3.009 ( 0.783 0.000 9.888) 9.919 3.060 ( 3.575 0.000 9.360) 10.020 3.139 ( -1.147 0.000 11.211) 11.270 3.274 ( -0.956 0.000 5.389) 5.473 3.307 ( 9.695 0.000 9.272) 13.414 3.412 ( 4.221 0.000 4.935) 6.494 3.881 ( -8.099 0.000 4.066) 9.063 3.985 ( -4.364 0.000 3.176) 5.397 4.112 ( 3.234 0.000 1.904) 3.753 4.473 ( -5.774 0.000 0.119) 5.775 5.201 ( -3.392 0.000 0.284) 3.404 5.621 ( -11.632 0.000 -4.703) 12.546 6.207 ( 3.254 0.000 -2.448) 4.072 6.245 ( 4.786 0.000 -3.462) 5.907 6.469 ( -0.521 0.000 -1.053) 1.175 6.522 ( -0.726 0.000 -1.165) 1.373 6.602 ( -0.235 0.000 16.186) 16.188 6.605 ( -0.125 0.000 16.627) 16.627 6.652 ( 0.767 0.000 17.067) 17.084 6.706 ( -0.998 0.000 21.614) 21.637 6.852 ( 1.412 0.000 -2.957) 3.277 6.869 ( 1.732 0.000 -4.175) 4.520 8.967 ( 0.387 0.000 -1.490) 1.539 9.004 ( -0.216 0.000 -0.906) 0.931 9.090 ( 5.485 0.000 -3.542) 6.529 9.308 ( 0.116 0.000 8.947) 8.948 9.388 ( -2.125 0.000 13.541) 13.707 9.389 ( -3.336 0.000 -2.486) 4.160 10.232 ( 3.361 0.000 -0.405) 3.386 10.235 ( 3.289 0.000 -1.130) 3.477 10.416 ( -0.221 0.000 -1.601) 1.616 10.420 ( 0.212 0.000 -1.399) 1.415 14.174 ( -5.003 0.000 -13.286) 14.196 14.180 ( -4.639 0.000 -13.333) 14.117 15.573 ( -5.033 0.000 -9.308) 10.582 15.691 ( -4.991 0.000 -7.285) 8.831 16.139 ( 18.768 0.000 -13.156) 22.920 16.337 ( 5.899 0.000 0.783) 5.951 16.731 ( -5.670 0.000 13.082) 14.258 16.998 ( -5.679 0.000 -13.545) 14.687 17.087 ( 5.855 0.000 12.369) 13.684 17.546 ( -4.390 0.000 1.436) 4.619 18.036 ( 0.009 0.000 13.984) 13.984 18.038 ( 0.032 0.000 13.982) 13.982 ======================= Grid point 27 (9/54) ======================= q-point: ( 0.40 0.00 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 21.417 0.000 11.368) 24.247 1.433 ( 21.190 0.000 18.505) 28.133 1.691 ( -15.544 0.000 8.275) 17.609 1.860 ( -18.517 0.000 15.599) 24.212 2.095 ( 23.065 0.000 15.625) 27.859 2.272 ( 5.841 0.000 8.171) 10.044 2.381 ( -3.093 0.000 3.883) 4.964 2.436 ( 1.898 0.000 3.200) 3.720 2.515 ( -9.581 0.000 5.817) 11.208 2.528 ( -3.166 0.000 1.275) 3.413 2.676 ( 0.814 0.000 10.525) 10.556 2.691 ( -2.458 0.000 12.184) 12.430 2.801 ( -1.447 0.000 9.391) 9.502 2.815 ( -2.364 0.000 9.795) 10.076 2.976 ( 2.665 0.000 9.475) 9.843 3.007 ( -0.487 0.000 9.441) 9.454 3.124 ( 3.593 0.000 6.988) 7.857 3.161 ( 6.151 0.000 6.847) 9.204 3.193 ( 4.538 0.000 9.730) 10.736 3.224 ( -2.021 0.000 6.431) 6.741 3.525 ( 5.582 0.000 5.740) 8.007 3.538 ( 10.528 0.000 7.216) 12.764 3.699 ( -7.102 0.000 5.891) 9.227 3.827 ( -10.676 0.000 3.893) 11.364 4.181 ( 3.997 0.000 2.199) 4.562 4.310 ( -8.076 0.000 2.063) 8.335 5.191 ( 3.731 0.000 -0.919) 3.843 5.361 ( -11.324 0.000 -2.863) 11.680 6.275 ( 2.639 0.000 -2.502) 3.637 6.304 ( 0.394 0.000 -3.042) 3.067 6.473 ( 1.041 0.000 -1.250) 1.627 6.501 ( -1.247 0.000 -1.240) 1.758 6.600 ( 0.010 0.000 15.848) 15.848 6.602 ( -0.156 0.000 16.202) 16.203 6.670 ( 0.876 0.000 18.710) 18.731 6.688 ( -0.802 0.000 20.442) 20.457 6.881 ( 1.084 0.000 -3.249) 3.425 6.890 ( 0.291 0.000 -3.759) 3.770 8.980 ( 0.738 0.000 -1.377) 1.562 8.995 ( -0.622 0.000 -1.159) 1.315 9.198 ( 4.595 0.000 -2.579) 5.269 9.285 ( -3.282 0.000 1.376) 3.559 9.338 ( -0.178 0.000 6.290) 6.292 9.353 ( -1.177 0.000 11.412) 11.472 10.290 ( 1.561 0.000 -0.378) 1.606 10.292 ( 1.470 0.000 -0.556) 1.571 10.416 ( 0.435 0.000 -3.061) 3.092 10.424 ( -0.004 0.000 -3.046) 3.046 14.078 ( -2.756 0.000 -11.347) 11.677 14.084 ( -3.208 0.000 -11.347) 11.792 15.529 ( 0.619 0.000 -7.891) 7.915 15.586 ( -4.291 0.000 -7.038) 8.243 16.470 ( 6.074 0.000 6.867) 9.168 16.501 ( 12.737 0.000 -12.690) 17.980 16.624 ( -2.504 0.000 11.138) 11.416 16.819 ( -11.011 0.000 -13.108) 17.119 17.247 ( 8.487 0.000 5.934) 10.356 17.420 ( -7.293 0.000 1.949) 7.549 18.036 ( -0.001 0.000 13.334) 13.334 18.037 ( -0.076 0.000 13.339) 13.339 ======================= Grid point 31 (10/54) ======================= q-point: ( 0.20 0.20 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 15.805 15.805 14.094) 26.424 1.142 ( 16.350 16.350 18.892) 29.859 1.728 ( 18.012 18.012 29.168) 38.725 1.985 ( 0.480 0.480 6.000) 6.038 2.182 ( -4.717 -4.717 14.079) 15.580 2.209 ( -2.748 -2.748 8.714) 9.541 2.291 ( 0.999 0.999 5.077) 5.270 2.370 ( -3.332 -3.332 4.673) 6.636 2.540 ( -2.236 -2.236 3.601) 4.792 2.549 ( -2.696 -2.696 3.406) 5.113 2.697 ( -2.350 -2.350 10.331) 10.852 2.763 ( 2.341 2.341 8.671) 9.282 2.829 ( 0.572 0.572 9.203) 9.238 2.909 ( -0.107 -0.107 8.506) 8.507 2.915 ( 3.710 3.710 9.665) 10.997 3.030 ( 1.273 1.273 9.534) 9.703 3.034 ( 3.661 3.661 6.917) 8.641 3.089 ( 3.053 3.053 9.071) 10.046 3.231 ( 2.372 2.372 8.196) 8.856 3.247 ( 1.161 1.161 8.075) 8.240 3.267 ( 0.361 0.361 7.945) 7.962 3.475 ( 4.618 4.618 6.325) 9.092 3.770 ( -7.693 -7.693 4.737) 11.867 4.044 ( 1.274 1.274 3.190) 3.664 4.094 ( -0.125 -0.125 2.099) 2.106 4.438 ( -3.435 -3.435 0.452) 4.878 5.117 ( -6.034 -6.034 0.394) 8.542 5.483 ( -11.335 -11.335 -3.930) 16.505 6.247 ( 3.233 3.233 -2.417) 5.171 6.308 ( 4.182 4.182 -3.723) 6.989 6.454 ( -0.931 -0.931 -0.833) 1.558 6.514 ( -0.706 -0.706 -1.318) 1.654 6.598 ( -0.219 -0.219 16.010) 16.013 6.605 ( -0.152 -0.152 16.597) 16.598 6.659 ( 0.536 0.536 17.567) 17.583 6.699 ( -0.544 -0.544 21.324) 21.338 6.869 ( 1.395 1.395 -3.133) 3.702 6.888 ( 1.259 1.259 -3.959) 4.341 8.973 ( 0.604 0.604 -1.463) 1.695 9.016 ( 0.412 0.412 -0.933) 1.100 9.120 ( 2.790 2.790 -3.476) 5.259 9.311 ( 0.225 0.225 9.435) 9.441 9.344 ( -2.492 -2.492 2.501) 4.321 9.380 ( -1.638 -1.638 8.026) 8.354 10.218 ( 1.263 1.263 -0.131) 1.792 10.328 ( 4.786 4.786 -2.667) 7.275 10.372 ( -1.922 -1.922 -0.740) 2.817 10.458 ( 1.556 1.556 -2.714) 3.494 14.122 ( -4.316 -4.316 -12.466) 13.880 14.127 ( -4.178 -4.178 -12.068) 13.437 15.499 ( -2.251 -2.251 -6.778) 7.488 15.721 ( -3.050 -3.050 -9.876) 10.777 16.253 ( 11.439 11.439 -12.793) 20.624 16.394 ( 4.534 4.534 4.005) 7.560 16.688 ( -3.361 -3.361 14.069) 14.850 16.949 ( -4.861 -4.861 -15.071) 16.565 17.137 ( 4.761 4.761 10.573) 12.535 17.509 ( -3.331 -3.331 0.964) 4.808 18.033 ( -0.126 -0.126 13.456) 13.457 18.039 ( -0.070 -0.070 13.659) 13.660 ======================= Grid point 32 (11/54) ======================= q-point: ( 0.40 0.20 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 18.209 11.890 9.408) 23.695 1.535 ( 18.891 9.119 17.654) 27.417 1.789 ( -14.745 8.311 6.918) 18.286 1.920 ( -16.561 5.165 15.616) 23.341 2.165 ( 13.882 1.156 8.253) 16.192 2.253 ( 7.244 0.648 9.801) 12.204 2.315 ( 0.878 -4.462 4.497) 6.396 2.411 ( 3.614 -8.895 7.007) 11.886 2.463 ( -3.439 -0.272 2.871) 4.488 2.518 ( -2.221 -1.839 4.299) 5.177 2.617 ( -1.840 -2.731 11.494) 11.956 2.732 ( -8.104 8.978 10.287) 15.878 2.857 ( 1.459 3.803 9.368) 10.215 2.887 ( -1.241 2.840 8.934) 9.456 2.993 ( 2.583 1.828 9.243) 9.770 3.027 ( -0.762 2.076 8.906) 9.176 3.124 ( 3.285 -0.293 7.105) 7.834 3.155 ( 6.518 -0.835 6.386) 9.163 3.205 ( -2.678 -1.101 6.197) 6.840 3.264 ( 0.144 3.827 7.246) 8.196 3.436 ( 7.307 -5.224 6.363) 11.008 3.578 ( -4.428 -2.976 6.636) 8.514 3.649 ( 8.636 2.280 7.181) 11.461 3.922 ( -10.988 7.136 4.375) 13.813 4.182 ( 6.078 0.077 2.450) 6.554 4.324 ( -6.808 1.412 1.691) 7.156 5.054 ( 2.193 -11.537 -0.353) 11.749 5.217 ( -11.791 -12.238 -2.255) 17.143 6.316 ( 2.856 3.208 -2.322) 4.883 6.356 ( -0.352 3.909 -2.930) 4.898 6.457 ( 1.524 -1.281 -1.358) 2.411 6.492 ( -1.359 -0.685 -1.584) 2.197 6.596 ( 0.075 -0.211 15.959) 15.961 6.600 ( -0.251 -0.183 16.298) 16.301 6.672 ( 0.690 0.162 18.744) 18.757 6.686 ( -0.623 -0.159 20.160) 20.170 6.898 ( 1.038 1.299 -3.230) 3.633 6.906 ( 0.293 1.178 -3.516) 3.720 8.991 ( 1.015 1.064 -1.360) 2.003 9.011 ( -0.710 1.295 -1.158) 1.877 9.194 ( 3.851 -0.235 -2.574) 4.638 9.275 ( -3.551 -1.150 -0.888) 3.836 9.326 ( 0.642 -0.650 9.320) 9.364 9.346 ( -1.288 -0.729 10.914) 11.014 10.263 ( 2.492 -0.383 -0.397) 2.552 10.316 ( -2.462 -0.495 -0.578) 2.577 10.432 ( 3.640 3.071 -3.902) 6.157 10.475 ( -0.349 2.860 -3.955) 4.893 14.038 ( -2.469 -3.311 -10.637) 11.411 14.042 ( -2.804 -3.395 -10.492) 11.379 15.508 ( 2.828 -0.524 -6.456) 7.068 15.606 ( -5.922 0.116 -7.346) 9.437 16.498 ( 4.957 2.322 9.135) 10.649 16.530 ( 10.919 2.901 -12.144) 16.587 16.613 ( -1.987 -0.913 11.620) 11.824 16.793 ( -9.599 -2.360 -14.352) 17.426 17.269 ( 6.962 2.003 4.687) 8.629 17.410 ( -5.855 -0.977 1.361) 6.090 18.032 ( 0.047 -0.267 12.768) 12.770 18.036 ( -0.227 -0.215 12.886) 12.889 ======================= Grid point 37 (12/54) ======================= q-point: ( 0.40 0.40 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 13.838 13.838 6.859) 20.737 1.786 ( 13.237 13.237 16.634) 25.043 1.975 ( -2.983 -2.983 5.554) 6.974 2.007 ( -2.386 -2.386 17.536) 17.858 2.014 ( 0.678 0.678 5.005) 5.096 2.190 ( -6.777 -6.777 4.605) 10.632 2.227 ( -2.673 -2.673 7.015) 7.969 2.326 ( -3.651 -3.651 6.954) 8.661 2.420 ( -1.488 -1.488 7.523) 7.812 2.435 ( -1.063 -1.063 3.866) 4.148 2.750 ( 11.982 11.982 8.778) 19.084 2.905 ( 0.347 0.347 8.390) 8.404 2.910 ( 1.065 1.065 9.379) 9.499 2.963 ( 4.443 4.443 7.995) 10.168 3.051 ( 2.555 2.555 8.748) 9.465 3.075 ( -0.934 -0.934 5.507) 5.663 3.083 ( 0.764 0.764 8.511) 8.580 3.114 ( 0.581 0.581 7.170) 7.217 3.166 ( -2.411 -2.411 6.697) 7.515 3.259 ( -7.292 -7.292 4.811) 11.380 3.371 ( 2.079 2.079 7.112) 7.695 3.459 ( -5.397 -5.397 5.995) 9.705 3.834 ( 11.671 11.671 7.435) 18.102 4.014 ( -2.638 -2.638 4.808) 6.086 4.240 ( 7.370 7.370 2.175) 10.647 4.357 ( -0.256 -0.256 1.060) 1.120 4.812 ( -6.616 -6.616 0.829) 9.394 4.918 ( -13.437 -13.437 -0.572) 19.011 6.381 ( 2.466 2.466 -1.617) 3.844 6.419 ( -0.538 -0.538 -0.560) 0.945 6.439 ( 1.680 1.680 -3.587) 4.303 6.474 ( -1.094 -1.094 -2.401) 2.856 6.594 ( 0.008 0.008 16.118) 16.118 6.596 ( -0.166 -0.166 16.301) 16.303 6.677 ( 0.247 0.247 18.979) 18.982 6.682 ( -0.237 -0.237 19.525) 19.528 6.923 ( 0.816 0.816 -3.150) 3.355 6.927 ( 0.502 0.502 -3.232) 3.309 9.019 ( 1.283 1.283 -1.291) 2.228 9.033 ( 0.271 0.271 -1.176) 1.237 9.198 ( 0.936 0.936 -2.464) 2.797 9.235 ( -2.216 -2.216 -2.342) 3.912 9.321 ( 0.166 0.166 10.749) 10.751 9.330 ( -0.619 -0.619 11.129) 11.163 10.269 ( 0.802 0.802 -0.581) 1.274 10.292 ( -1.286 -1.286 -0.670) 1.938 10.503 ( 2.637 2.637 -5.241) 6.433 10.521 ( 1.005 1.005 -5.311) 5.498 13.971 ( -2.034 -2.034 -9.273) 9.709 13.973 ( -2.219 -2.219 -9.178) 9.699 15.524 ( 1.887 1.887 -5.479) 6.094 15.575 ( -2.495 -2.495 -5.953) 6.921 16.548 ( 2.125 2.125 13.403) 13.736 16.586 ( -1.330 -1.330 14.722) 14.842 16.621 ( 4.824 4.824 -15.185) 16.647 16.722 ( -4.243 -4.243 -15.423) 16.549 17.324 ( 2.857 2.857 1.956) 4.489 17.378 ( -2.033 -2.033 0.720) 2.964 18.028 ( -0.094 -0.094 11.944) 11.945 18.030 ( -0.252 -0.252 12.014) 12.019 ======================= Grid point 50 (13/54) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -0.000 -0.000 25.201) 25.201 1.136 ( 0.000 0.000 25.201) 25.201 2.157 ( -0.000 -0.000 10.970) 10.970 2.366 ( 0.000 0.000 50.040) 50.040 2.408 ( 0.000 0.000 10.237) 10.237 2.408 ( 0.000 0.000 10.237) 10.237 2.475 ( 0.000 0.000 0.304) 0.304 2.739 ( 0.000 0.000 20.134) 20.134 2.762 ( -0.000 0.000 7.884) 7.884 2.762 ( 0.000 0.000 7.884) 7.884 2.896 ( 0.000 0.000 3.781) 3.781 2.948 ( -0.000 -0.000 13.456) 13.456 2.948 ( 0.000 0.000 13.456) 13.456 3.066 ( 0.000 0.000 13.509) 13.509 3.195 ( 0.000 0.000 13.380) 13.380 3.195 ( 0.000 0.000 15.271) 15.271 3.265 ( 0.000 0.000 15.401) 15.401 3.265 ( -0.000 0.000 15.401) 15.401 3.436 ( 0.000 0.000 8.413) 8.413 3.492 ( 0.000 0.000 8.785) 8.785 3.515 ( 0.000 0.000 21.264) 21.264 3.515 ( -0.000 -0.000 21.264) 21.264 4.081 ( -0.000 -0.000 4.146) 4.146 4.125 ( 0.000 0.000 6.108) 6.108 4.125 ( 0.000 -0.000 6.108) 6.108 4.530 ( -0.000 -0.000 0.726) 0.726 5.269 ( -0.000 -0.000 1.004) 1.004 5.610 ( 0.000 0.000 -9.610) 9.610 6.101 ( 0.000 0.000 -3.592) 3.592 6.101 ( 0.000 0.000 -3.592) 3.592 6.447 ( -0.000 -0.000 -1.994) 1.994 6.494 ( 0.000 0.000 -2.304) 2.304 6.752 ( -0.000 0.000 -4.985) 4.985 6.752 ( 0.000 0.000 -4.985) 4.985 7.081 ( -0.000 -0.000 29.025) 29.025 7.081 ( -0.000 -0.000 29.025) 29.025 7.099 ( 0.000 0.000 28.028) 28.028 7.299 ( -0.000 0.000 33.991) 33.991 8.921 ( 0.000 0.000 -2.603) 2.603 8.982 ( -0.000 0.000 -1.487) 1.487 8.982 ( 0.000 -0.000 -1.487) 1.487 9.353 ( 0.000 0.000 -4.552) 4.552 9.551 ( 0.000 0.000 14.963) 14.963 9.767 ( 0.000 0.000 20.042) 20.042 10.187 ( 0.000 0.000 -0.219) 0.219 10.187 ( 0.000 0.000 -0.219) 0.219 10.390 ( -0.000 0.000 -2.118) 2.118 10.390 ( -0.000 -0.000 -2.118) 2.118 13.888 ( 0.000 0.000 -17.896) 17.896 13.888 ( -0.000 0.000 -17.896) 17.896 15.468 ( 0.000 0.000 -18.706) 18.706 15.541 ( 0.000 0.000 -13.034) 13.034 15.541 ( 0.000 0.000 -13.034) 13.034 16.066 ( 0.000 0.000 -15.823) 15.823 16.640 ( 0.000 -0.000 -25.788) 25.788 16.712 ( 0.000 0.000 -19.653) 19.653 17.596 ( 0.000 0.000 37.104) 37.104 17.980 ( 0.000 0.000 35.340) 35.340 18.397 ( -0.000 0.000 19.668) 19.668 18.397 ( -0.000 0.000 19.668) 19.668 ======================= Grid point 51 (14/54) ======================= q-point: ( 0.20 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 11.214 0.000 22.010) 24.702 1.351 ( 17.581 0.000 19.796) 26.476 2.128 ( -4.750 0.000 10.917) 11.906 2.324 ( 0.392 0.000 22.854) 22.857 2.392 ( -3.944 0.000 4.697) 6.133 2.468 ( -0.539 0.000 8.415) 8.432 2.515 ( 6.184 0.000 31.474) 32.076 2.620 ( -5.358 0.000 12.872) 13.942 2.662 ( -5.840 0.000 4.702) 7.497 2.773 ( -0.780 0.000 12.204) 12.229 2.912 ( 1.976 0.000 13.880) 14.020 2.991 ( 2.136 0.000 14.136) 14.297 3.007 ( 1.944 0.000 8.127) 8.356 3.104 ( 0.395 0.000 13.309) 13.315 3.157 ( 0.199 0.000 13.354) 13.355 3.224 ( 3.405 0.000 15.021) 15.402 3.275 ( 1.024 0.000 15.237) 15.271 3.311 ( 2.276 0.000 14.549) 14.726 3.422 ( -1.206 0.000 8.908) 8.989 3.422 ( -2.384 0.000 14.390) 14.586 3.594 ( 6.443 0.000 18.044) 19.160 3.605 ( 5.179 0.000 15.556) 16.395 4.002 ( -5.393 0.000 7.663) 9.370 4.081 ( -4.217 0.000 6.284) 7.567 4.175 ( 2.900 0.000 4.296) 5.183 4.489 ( -3.818 0.000 1.782) 4.213 5.212 ( -3.981 0.000 0.912) 4.084 5.492 ( -9.292 0.000 -7.584) 11.994 6.142 ( 3.167 0.000 -3.734) 4.897 6.160 ( 4.064 0.000 -4.555) 6.104 6.439 ( -0.471 0.000 -1.861) 1.920 6.486 ( -0.781 0.000 -2.287) 2.417 6.764 ( 0.969 0.000 -5.175) 5.265 6.769 ( 1.218 0.000 -5.529) 5.662 7.059 ( -0.798 0.000 27.833) 27.845 7.075 ( -0.521 0.000 28.775) 28.780 7.141 ( 2.565 0.000 29.796) 29.906 7.285 ( -1.295 0.000 33.912) 33.937 8.925 ( 0.459 0.000 -2.551) 2.592 8.978 ( -0.473 0.000 -1.649) 1.715 9.032 ( 4.100 0.000 -2.508) 4.806 9.316 ( -3.193 0.000 -4.183) 5.263 9.565 ( 1.302 0.000 15.477) 15.531 9.734 ( -2.746 0.000 19.778) 19.968 10.218 ( 2.496 0.000 -0.959) 2.674 10.218 ( 2.502 0.000 -0.923) 2.666 10.376 ( -1.234 0.000 -2.533) 2.818 10.380 ( -0.893 0.000 -2.513) 2.667 13.853 ( -2.775 0.000 -16.479) 16.711 13.859 ( -2.424 0.000 -16.550) 16.727 15.342 ( -3.757 0.000 -13.485) 13.999 15.491 ( -4.042 0.000 -12.111) 12.767 15.797 ( 15.065 0.000 -19.886) 24.948 16.165 ( 8.196 0.000 -16.661) 18.568 16.579 ( -5.526 0.000 -25.797) 26.382 16.676 ( -3.347 0.000 -18.982) 19.275 17.626 ( 2.798 0.000 37.052) 37.157 17.930 ( -4.245 0.000 36.025) 36.274 18.390 ( -0.572 0.000 19.482) 19.490 18.391 ( -0.557 0.000 19.406) 19.414 ======================= Grid point 52 (15/54) ======================= q-point: ( 0.40 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 15.803 0.000 16.272) 22.683 1.755 ( 15.854 0.000 13.502) 20.824 1.926 ( -10.328 0.000 13.849) 17.276 2.164 ( -15.293 0.000 12.374) 19.672 2.402 ( 5.701 0.000 11.337) 12.690 2.487 ( 0.831 0.000 6.385) 6.439 2.539 ( -3.115 0.000 6.582) 7.282 2.564 ( -3.001 0.000 5.951) 6.665 2.660 ( 6.401 0.000 26.037) 26.812 2.754 ( -1.689 0.000 17.354) 17.436 2.950 ( 0.949 0.000 15.576) 15.605 2.982 ( -2.563 0.000 15.646) 15.855 3.019 ( 0.720 0.000 10.889) 10.913 3.056 ( -2.338 0.000 12.916) 13.126 3.223 ( 3.084 0.000 13.677) 14.020 3.259 ( -0.453 0.000 14.578) 14.585 3.329 ( 0.739 0.000 12.770) 12.792 3.348 ( 1.679 0.000 11.052) 11.179 3.407 ( 1.871 0.000 11.275) 11.430 3.431 ( 1.349 0.000 12.785) 12.856 3.725 ( 5.961 0.000 14.262) 15.458 3.750 ( 7.578 0.000 13.078) 15.115 3.874 ( -5.973 0.000 11.121) 12.624 3.946 ( -8.170 0.000 7.758) 11.266 4.252 ( 4.704 0.000 4.827) 6.740 4.375 ( -6.351 0.000 4.339) 7.692 5.173 ( 1.511 0.000 -0.714) 1.671 5.287 ( -8.604 0.000 -4.082) 9.523 6.205 ( 2.269 0.000 -4.115) 4.699 6.222 ( 1.078 0.000 -4.750) 4.871 6.439 ( 0.686 0.000 -1.955) 2.072 6.463 ( -1.267 0.000 -2.248) 2.580 6.785 ( 0.732 0.000 -5.573) 5.621 6.789 ( 0.413 0.000 -5.853) 5.868 7.053 ( 0.149 0.000 27.669) 27.670 7.062 ( -0.622 0.000 28.166) 28.173 7.197 ( 2.603 0.000 31.565) 31.672 7.248 ( -2.114 0.000 33.119) 33.186 8.941 ( 0.955 0.000 -2.358) 2.544 8.962 ( -0.943 0.000 -2.013) 2.223 9.132 ( 4.908 0.000 -3.496) 6.026 9.232 ( -4.422 0.000 -3.767) 5.809 9.606 ( 2.505 0.000 16.812) 16.998 9.668 ( -3.179 0.000 18.535) 18.806 10.272 ( 2.136 0.000 -1.638) 2.692 10.275 ( 2.204 0.000 -1.228) 2.523 10.345 ( -1.284 0.000 -3.789) 4.001 10.352 ( -1.560 0.000 -3.641) 3.961 13.802 ( -1.347 0.000 -14.253) 14.317 13.808 ( -1.774 0.000 -14.322) 14.432 15.325 ( 1.754 0.000 -11.815) 11.944 15.396 ( -4.368 0.000 -11.329) 12.142 16.115 ( 14.042 0.000 -23.307) 27.210 16.329 ( 0.793 0.000 -19.608) 19.624 16.443 ( -1.758 0.000 -23.292) 23.358 16.569 ( -6.657 0.000 -18.425) 19.591 17.709 ( 4.825 0.000 36.923) 37.237 17.822 ( -5.507 0.000 36.684) 37.095 18.379 ( -0.384 0.000 19.167) 19.171 18.379 ( -0.415 0.000 19.111) 19.115 ======================= Grid point 56 (16/54) ======================= q-point: ( 0.20 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 10.599 10.599 18.772) 24.023 1.506 ( 14.086 14.086 17.549) 26.548 2.149 ( -0.194 -0.194 9.723) 9.727 2.276 ( -2.460 -2.460 15.540) 15.925 2.390 ( -1.076 -1.076 4.492) 4.743 2.506 ( 1.233 1.233 8.090) 8.276 2.541 ( -4.423 -4.423 16.091) 17.264 2.565 ( 2.316 2.316 30.107) 30.285 2.642 ( -4.838 -4.838 6.686) 9.566 2.665 ( -0.940 -0.940 11.861) 11.935 2.965 ( -2.015 -2.015 14.860) 15.131 3.012 ( 3.242 3.242 14.620) 15.322 3.027 ( 3.155 3.155 9.370) 10.378 3.119 ( -1.184 -1.184 11.884) 12.001 3.158 ( 3.223 3.223 13.204) 13.969 3.252 ( 1.853 1.853 14.089) 14.331 3.286 ( 0.827 0.827 14.763) 14.810 3.325 ( 0.568 0.568 13.845) 13.868 3.409 ( -1.131 -1.131 9.285) 9.422 3.451 ( 1.428 1.428 12.140) 12.307 3.550 ( 0.909 0.909 17.250) 17.297 3.708 ( 6.104 6.104 16.726) 18.822 3.911 ( -6.311 -6.311 8.944) 12.635 4.142 ( 1.406 1.406 6.391) 6.694 4.160 ( 0.634 0.634 4.503) 4.592 4.463 ( -2.518 -2.518 2.228) 4.200 5.134 ( -5.849 -5.849 1.355) 8.381 5.378 ( -9.374 -9.374 -5.976) 14.541 6.180 ( 3.201 3.201 -3.935) 5.998 6.216 ( 3.809 3.809 -5.026) 7.367 6.429 ( -0.718 -0.718 -1.673) 1.957 6.476 ( -0.854 -0.854 -2.295) 2.593 6.777 ( 0.948 0.948 -5.418) 5.582 6.781 ( 0.973 0.973 -5.502) 5.671 7.054 ( -0.119 -0.119 27.500) 27.501 7.079 ( -0.049 -0.049 28.841) 28.842 7.156 ( 1.469 1.469 30.185) 30.256 7.272 ( -1.114 -1.114 33.709) 33.746 8.932 ( 0.684 0.684 -2.503) 2.683 8.989 ( 0.268 0.268 -1.667) 1.710 9.053 ( 2.436 2.436 -3.110) 4.641 9.286 ( -2.629 -2.629 -4.004) 5.464 9.575 ( 1.000 1.000 15.957) 16.019 9.710 ( -2.050 -2.050 19.506) 19.720 10.212 ( 1.007 1.007 -0.531) 1.520 10.271 ( 2.996 2.996 -2.864) 5.114 10.347 ( -1.779 -1.779 -1.770) 3.076 10.389 ( 0.020 0.020 -3.923) 3.923 13.823 ( -2.363 -2.363 -15.284) 15.645 13.832 ( -2.210 -2.210 -15.311) 15.627 15.309 ( -0.960 -0.960 -11.708) 11.787 15.497 ( -1.800 -1.800 -12.007) 12.274 15.893 ( 9.123 9.123 -21.834) 25.361 16.248 ( 6.910 6.910 -17.239) 19.817 16.524 ( -5.055 -5.055 -25.892) 26.861 16.652 ( -2.305 -2.305 -18.643) 18.925 17.651 ( 2.274 2.274 37.147) 37.286 17.894 ( -3.178 -3.178 36.639) 36.914 18.376 ( -0.888 -0.888 18.880) 18.922 18.387 ( -0.705 -0.705 19.332) 19.358 ======================= Grid point 57 (17/54) ======================= q-point: ( 0.40 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 14.180 8.843 14.366) 22.038 1.855 ( 14.219 9.087 13.220) 21.436 1.994 ( -9.353 5.991 12.640) 16.826 2.228 ( -13.937 5.679 12.229) 19.392 2.338 ( 5.999 -6.405 8.826) 12.447 2.444 ( -2.741 -3.680 9.154) 10.240 2.528 ( -0.510 -0.531 9.110) 9.139 2.540 ( -2.712 -1.748 5.037) 5.981 2.652 ( 4.908 -6.395 17.429) 19.203 2.716 ( 0.976 -0.603 18.181) 18.217 2.914 ( 0.401 -0.885 16.496) 16.525 3.000 ( -4.555 5.082 14.726) 16.230 3.094 ( 1.359 4.245 13.290) 14.018 3.109 ( 0.616 3.033 12.410) 12.790 3.235 ( 2.820 1.298 13.502) 13.854 3.268 ( -0.465 0.882 14.212) 14.247 3.326 ( 0.719 -0.361 12.508) 12.534 3.341 ( 2.693 -0.871 11.604) 11.944 3.384 ( 0.645 -1.368 11.253) 11.355 3.454 ( -1.822 0.830 11.102) 11.281 3.633 ( 5.429 -4.784 12.681) 14.601 3.763 ( -6.699 -5.973 11.125) 14.294 3.872 ( 8.911 6.680 14.369) 18.179 4.056 ( -6.993 7.079 8.654) 13.188 4.258 ( 5.648 0.497 5.025) 7.576 4.379 ( -5.261 0.540 3.821) 6.525 5.054 ( 0.267 -9.821 0.638) 9.845 5.164 ( -9.086 -10.392 -2.611) 14.049 6.248 ( 2.597 3.402 -4.249) 6.031 6.272 ( 0.756 3.831 -5.012) 6.353 6.425 ( 0.690 -1.194 -1.789) 2.258 6.451 ( -1.400 -1.009 -2.282) 2.861 6.795 ( 0.619 0.834 -5.454) 5.552 6.798 ( 0.398 0.741 -5.517) 5.580 7.058 ( 0.477 0.535 27.479) 27.488 7.071 ( -0.603 0.631 28.174) 28.188 7.197 ( 2.119 0.051 31.458) 31.530 7.240 ( -1.848 -0.687 32.855) 32.914 8.953 ( 1.212 1.118 -2.324) 2.850 8.979 ( -1.019 1.322 -2.003) 2.607 9.128 ( 4.099 -0.266 -3.608) 5.467 9.215 ( -3.856 -1.588 -3.763) 5.617 9.608 ( 2.025 0.217 17.100) 17.221 9.658 ( -2.578 -0.847 18.503) 18.701 10.249 ( 2.213 -0.455 -0.964) 2.456 10.297 ( -1.974 -0.541 -1.386) 2.472 10.339 ( 2.231 1.381 -4.871) 5.532 10.377 ( -1.196 1.145 -5.232) 5.488 13.779 ( -1.145 -1.807 -13.304) 13.475 13.785 ( -1.623 -1.823 -13.340) 13.561 15.332 ( 3.001 1.096 -10.549) 11.022 15.419 ( -4.605 1.233 -10.694) 11.709 16.130 ( 11.714 1.614 -24.472) 27.179 16.350 ( -6.839 -0.144 -23.718) 24.685 16.436 ( 5.528 1.089 -19.936) 20.716 16.572 ( -5.290 0.180 -18.342) 19.090 17.719 ( 3.926 0.863 37.355) 37.571 17.810 ( -4.389 -1.100 37.322) 37.596 18.362 ( -0.253 -1.203 18.462) 18.503 18.368 ( -0.786 -1.071 18.766) 18.813 ======================= Grid point 62 (18/54) ======================= q-point: ( 0.40 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 11.514 11.514 11.408) 19.881 2.096 ( 7.687 7.687 11.193) 15.603 2.155 ( 0.372 0.372 8.593) 8.609 2.155 ( 2.881 2.881 12.647) 13.287 2.318 ( -5.909 -5.909 7.724) 11.379 2.384 ( -3.014 -3.014 7.675) 8.780 2.416 ( -1.416 -1.416 19.949) 20.049 2.530 ( -1.754 -1.754 10.821) 11.102 2.548 ( 0.249 0.249 7.205) 7.214 2.618 ( -7.004 -7.004 13.622) 16.842 2.995 ( 6.139 6.139 13.735) 16.249 3.079 ( -0.562 -0.562 8.725) 8.761 3.173 ( 3.235 3.235 15.740) 16.392 3.197 ( 4.355 4.355 14.251) 15.525 3.278 ( 2.023 2.023 12.711) 13.029 3.282 ( -0.083 -0.083 14.538) 14.539 3.314 ( -0.313 -0.313 12.423) 12.431 3.314 ( -0.049 -0.049 13.213) 13.214 3.355 ( -1.006 -1.006 11.917) 12.001 3.424 ( -4.643 -4.643 11.592) 13.322 3.567 ( 0.117 0.117 11.636) 11.637 3.633 ( -5.324 -5.324 10.892) 13.241 4.044 ( 8.179 8.179 12.653) 17.143 4.156 ( -0.800 -0.800 8.912) 8.983 4.308 ( 5.733 5.733 4.446) 9.247 4.394 ( -0.348 -0.348 2.731) 2.775 4.851 ( -5.844 -5.844 3.261) 8.885 4.918 ( -10.434 -10.434 1.030) 14.792 6.320 ( 2.831 2.831 -4.408) 5.955 6.343 ( 1.701 1.701 -5.575) 6.072 6.401 ( -0.431 -0.431 -1.267) 1.406 6.424 ( -1.574 -1.574 -2.318) 3.214 6.811 ( 0.465 0.465 -5.082) 5.125 6.812 ( 0.378 0.378 -5.026) 5.054 7.073 ( 0.654 0.654 27.433) 27.449 7.080 ( 0.060 0.060 27.871) 27.871 7.203 ( 0.609 0.609 31.537) 31.548 7.221 ( -0.986 -0.986 32.168) 32.198 8.983 ( 1.434 1.434 -2.187) 2.983 9.000 ( 0.177 0.177 -1.975) 1.991 9.132 ( 0.999 0.999 -3.812) 4.065 9.171 ( -2.275 -2.275 -3.765) 4.953 9.617 ( 0.700 0.700 17.678) 17.706 9.637 ( -1.047 -1.047 18.230) 18.290 10.252 ( 0.622 0.622 -1.086) 1.397 10.272 ( -1.222 -1.222 -1.258) 2.138 10.376 ( 1.482 1.482 -6.713) 7.033 10.392 ( 0.058 0.058 -6.883) 6.883 13.745 ( -0.984 -0.984 -11.716) 11.798 13.748 ( -1.249 -1.249 -11.732) 11.865 15.374 ( 2.534 2.534 -8.967) 9.656 15.420 ( -1.290 -1.290 -8.966) 9.150 16.189 ( 3.925 3.925 -26.449) 27.025 16.285 ( -4.575 -4.575 -26.677) 27.450 16.507 ( 3.854 3.854 -18.224) 19.022 16.564 ( -1.328 -1.328 -18.331) 18.427 17.745 ( 1.521 1.521 38.203) 38.264 17.779 ( -1.634 -1.634 38.300) 38.369 18.340 ( -0.570 -0.570 17.621) 17.640 18.344 ( -0.902 -0.902 17.846) 17.892 ======================= Grid point 75 (19/54) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( -0.000 0.000 21.553) 21.553 1.611 ( -0.000 0.000 21.553) 21.553 2.401 ( 0.000 0.000 12.657) 12.657 2.508 ( -0.000 -0.000 3.026) 3.026 2.605 ( 0.000 0.000 9.480) 9.480 2.605 ( 0.000 0.000 9.480) 9.480 2.941 ( -0.000 0.000 9.457) 9.457 2.941 ( 0.000 0.000 9.457) 9.457 2.978 ( 0.000 -0.000 5.289) 5.289 3.110 ( -0.000 -0.000 14.659) 14.659 3.224 ( 0.000 0.000 12.916) 12.916 3.224 ( 0.000 0.000 12.916) 12.916 3.286 ( 0.000 0.000 39.532) 39.532 3.313 ( 0.000 0.000 10.239) 10.239 3.481 ( -0.000 0.000 15.675) 15.675 3.514 ( 0.000 0.000 15.483) 15.483 3.582 ( 0.000 0.000 14.926) 14.926 3.582 ( -0.000 -0.000 14.926) 14.926 3.622 ( 0.000 0.000 9.600) 9.600 3.730 ( 0.000 0.000 13.838) 13.838 3.964 ( 0.000 0.000 21.766) 21.766 3.964 ( 0.000 0.000 21.766) 21.766 4.181 ( -0.000 -0.000 5.609) 5.609 4.271 ( -0.000 -0.000 8.028) 8.028 4.271 ( -0.000 0.000 8.028) 8.028 4.576 ( -0.000 -0.000 3.821) 3.821 5.294 ( 0.000 0.000 1.458) 1.458 5.402 ( 0.000 0.000 -10.342) 10.342 6.032 ( -0.000 0.000 -2.945) 2.945 6.032 ( 0.000 0.000 -2.945) 2.945 6.400 ( 0.000 0.000 -2.524) 2.524 6.438 ( 0.000 0.000 -3.247) 3.247 6.641 ( -0.000 -0.000 -5.668) 5.668 6.641 ( 0.000 0.000 -5.668) 5.668 7.739 ( 0.000 0.000 34.066) 34.066 7.741 ( 0.000 0.000 35.059) 35.059 7.741 ( 0.000 0.000 35.059) 35.059 8.041 ( -0.000 0.000 37.754) 37.754 8.862 ( -0.000 0.000 -3.140) 3.140 8.946 ( 0.000 0.000 -2.029) 2.029 8.946 ( 0.000 0.000 -2.029) 2.029 9.255 ( 0.000 0.000 -4.971) 4.971 9.891 ( -0.000 0.000 18.102) 18.102 10.174 ( 0.000 0.000 -1.106) 1.106 10.174 ( 0.000 0.000 -1.106) 1.106 10.195 ( 0.000 0.000 21.368) 21.368 10.328 ( -0.000 -0.000 -4.018) 4.018 10.328 ( 0.000 0.000 -4.018) 4.018 13.583 ( 0.000 0.000 -10.820) 10.820 13.583 ( 0.000 0.000 -10.820) 10.820 15.049 ( 0.000 0.000 -21.786) 21.786 15.251 ( 0.000 0.000 -14.951) 14.951 15.251 ( 0.000 0.000 -14.951) 14.951 15.656 ( 0.000 0.000 -23.862) 23.862 16.056 ( 0.000 0.000 -30.680) 30.680 16.156 ( 0.000 0.000 -32.662) 32.662 18.421 ( 0.000 0.000 42.096) 42.096 18.782 ( -0.000 0.000 17.275) 17.275 18.782 ( -0.000 0.000 17.275) 17.275 18.842 ( 0.000 0.000 45.937) 45.937 ======================= Grid point 76 (20/54) ======================= q-point: ( 0.20 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 7.467 0.000 20.041) 21.387 1.744 ( 11.539 0.000 18.603) 21.891 2.364 ( -4.358 0.000 12.259) 13.010 2.479 ( -2.266 0.000 4.784) 5.293 2.604 ( 0.306 0.000 11.449) 11.454 2.640 ( 2.037 0.000 8.845) 9.077 2.773 ( -7.338 0.000 6.781) 9.991 2.831 ( -8.602 0.000 9.108) 12.528 3.087 ( -0.524 0.000 14.438) 14.447 3.119 ( 5.338 0.000 8.071) 9.676 3.209 ( -1.184 0.000 15.894) 15.938 3.278 ( 3.153 0.000 13.417) 13.783 3.311 ( 1.857 0.000 32.370) 32.423 3.365 ( 2.611 0.000 11.839) 12.124 3.427 ( -2.465 0.000 13.991) 14.207 3.540 ( 2.431 0.000 15.461) 15.651 3.583 ( -0.125 0.000 13.949) 13.950 3.616 ( 1.612 0.000 14.757) 14.845 3.623 ( 0.425 0.000 11.065) 11.073 3.710 ( -1.279 0.000 14.502) 14.558 3.975 ( 1.104 0.000 17.722) 17.757 3.996 ( 2.689 0.000 20.454) 20.630 4.183 ( -0.722 0.000 10.089) 10.114 4.235 ( -3.363 0.000 8.622) 9.255 4.290 ( 2.510 0.000 7.176) 7.602 4.552 ( -2.210 0.000 4.343) 4.873 5.240 ( -4.142 0.000 1.843) 4.534 5.331 ( -5.717 0.000 -7.879) 9.735 6.067 ( 2.715 0.000 -3.373) 4.330 6.073 ( 3.033 0.000 -3.813) 4.873 6.395 ( -0.333 0.000 -2.433) 2.456 6.430 ( -0.656 0.000 -3.117) 3.185 6.648 ( 0.557 0.000 -5.938) 5.964 6.650 ( 0.639 0.000 -6.002) 6.036 7.697 ( -1.172 0.000 34.128) 34.148 7.731 ( -0.920 0.000 34.887) 34.900 7.813 ( 3.852 0.000 35.337) 35.547 8.023 ( -1.650 0.000 37.584) 37.621 8.868 ( 0.594 0.000 -3.032) 3.090 8.939 ( -0.740 0.000 -2.156) 2.280 8.981 ( 3.000 0.000 -2.577) 3.955 9.224 ( -2.686 0.000 -4.672) 5.389 9.915 ( 2.144 0.000 18.467) 18.591 10.141 ( -2.802 0.000 14.994) 15.254 10.188 ( 1.191 0.000 -1.843) 2.194 10.211 ( 1.228 0.000 4.692) 4.850 10.309 ( -1.623 0.000 -4.004) 4.320 10.316 ( -1.074 0.000 -3.844) 3.991 13.573 ( -0.782 0.000 -9.844) 9.875 13.576 ( -0.594 0.000 -10.028) 10.045 15.028 ( -0.348 0.000 -17.401) 17.404 15.217 ( -2.967 0.000 -14.422) 14.724 15.375 ( 9.630 0.000 -20.459) 22.612 15.726 ( 6.015 0.000 -25.548) 26.246 15.999 ( -5.237 0.000 -30.314) 30.763 16.128 ( -2.725 0.000 -32.392) 32.506 18.450 ( 2.634 0.000 40.982) 41.066 18.736 ( -3.845 0.000 25.525) 25.813 18.783 ( 0.213 0.000 19.014) 19.015 18.836 ( -0.684 0.000 37.710) 37.717 ======================= Grid point 77 (21/54) ======================= q-point: ( 0.40 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 11.140 0.000 16.473) 19.886 2.020 ( 9.554 0.000 12.883) 16.040 2.220 ( -5.089 0.000 14.727) 15.582 2.375 ( -9.177 0.000 9.343) 13.096 2.624 ( 0.915 0.000 10.609) 10.648 2.643 ( -2.050 0.000 9.039) 9.269 2.674 ( -1.709 0.000 6.797) 7.009 2.687 ( -2.389 0.000 7.840) 8.196 3.107 ( 2.315 0.000 13.595) 13.790 3.167 ( -2.660 0.000 12.314) 12.598 3.209 ( 3.771 0.000 15.183) 15.644 3.298 ( -4.076 0.000 16.179) 16.685 3.338 ( 1.009 0.000 15.276) 15.309 3.344 ( 0.774 0.000 22.940) 22.953 3.483 ( 4.026 0.000 11.326) 12.020 3.552 ( -2.180 0.000 12.569) 12.757 3.595 ( 1.348 0.000 13.654) 13.720 3.620 ( -0.970 0.000 15.022) 15.054 3.663 ( 2.798 0.000 13.378) 13.667 3.696 ( -0.374 0.000 13.220) 13.225 4.023 ( 3.829 0.000 12.960) 13.514 4.066 ( 3.589 0.000 17.783) 18.141 4.133 ( -5.741 0.000 10.415) 11.892 4.139 ( -3.050 0.000 14.392) 14.711 4.378 ( 5.126 0.000 7.570) 9.142 4.483 ( -4.278 0.000 6.062) 7.419 5.172 ( -1.146 0.000 0.864) 1.435 5.210 ( -4.492 0.000 -3.097) 5.457 6.120 ( 1.700 0.000 -4.051) 4.394 6.125 ( 1.315 0.000 -4.428) 4.619 6.394 ( 0.414 0.000 -2.484) 2.518 6.412 ( -1.027 0.000 -2.830) 3.010 6.660 ( 0.393 0.000 -6.373) 6.385 6.661 ( 0.293 0.000 -6.429) 6.436 7.689 ( 0.373 0.000 34.142) 34.144 7.707 ( -1.148 0.000 34.487) 34.506 7.897 ( 3.899 0.000 36.238) 36.447 7.972 ( -3.056 0.000 37.055) 37.181 8.888 ( 1.244 0.000 -2.782) 3.047 8.916 ( -1.302 0.000 -2.452) 2.776 9.061 ( 4.215 0.000 -3.507) 5.483 9.151 ( -4.029 0.000 -4.151) 5.785 9.979 ( 3.739 0.000 19.197) 19.558 10.065 ( -4.082 0.000 19.173) 19.603 10.221 ( 1.890 0.000 -3.070) 3.605 10.244 ( 1.779 0.000 -1.026) 2.053 10.266 ( -2.156 0.000 -3.865) 4.426 10.284 ( -1.776 0.000 -3.107) 3.578 13.559 ( -0.291 0.000 -8.459) 8.464 13.562 ( -0.519 0.000 -8.634) 8.650 15.057 ( 2.925 0.000 -14.582) 14.872 15.137 ( -4.164 0.000 -13.942) 14.550 15.606 ( 11.269 0.000 -25.613) 27.982 15.821 ( -6.606 0.000 -27.922) 28.693 15.899 ( 4.958 0.000 -29.660) 30.072 16.038 ( -5.738 0.000 -31.346) 31.867 18.528 ( 4.597 0.000 37.784) 38.062 18.636 ( -5.198 0.000 32.812) 33.221 18.793 ( 0.745 0.000 23.680) 23.692 18.815 ( -1.180 0.000 29.967) 29.990 ======================= Grid point 81 (22/54) ======================= q-point: ( 0.20 0.20 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 7.230 7.230 18.326) 20.986 1.856 ( 10.207 10.207 16.751) 22.113 2.363 ( -1.070 -1.070 11.097) 11.199 2.490 ( 0.113 0.113 5.764) 5.766 2.538 ( -3.772 -3.772 12.553) 13.639 2.672 ( 1.461 1.461 8.433) 8.683 2.709 ( -3.185 -3.185 6.445) 7.863 2.811 ( -5.152 -5.152 9.330) 11.838 2.963 ( -3.954 -3.954 13.831) 14.919 3.159 ( -1.179 -1.179 7.651) 7.831 3.214 ( 0.256 0.256 21.862) 21.865 3.311 ( 3.930 3.930 14.173) 15.224 3.366 ( 0.971 0.971 17.389) 17.443 3.386 ( -0.192 -0.192 22.582) 22.584 3.412 ( 3.402 3.402 11.181) 12.172 3.560 ( 1.549 1.549 15.298) 15.454 3.584 ( -0.032 -0.032 13.156) 13.156 3.619 ( -0.025 -0.025 11.600) 11.600 3.623 ( 0.165 0.165 14.837) 14.839 3.718 ( 0.424 0.424 14.083) 14.096 3.906 ( -2.234 -2.234 16.533) 16.833 4.092 ( 4.980 4.980 19.400) 20.639 4.122 ( -4.399 -4.399 11.542) 13.112 4.281 ( 1.908 1.908 7.500) 7.971 4.294 ( 1.441 1.441 8.326) 8.572 4.534 ( -1.725 -1.725 4.630) 5.233 5.175 ( -4.993 -4.993 2.767) 7.583 5.257 ( -6.025 -6.025 -5.514) 10.149 6.099 ( 2.724 2.724 -3.864) 5.456 6.117 ( 3.072 3.072 -4.464) 6.229 6.388 ( -0.518 -0.518 -2.326) 2.439 6.422 ( -0.753 -0.753 -2.990) 3.175 6.655 ( 0.615 0.615 -6.232) 6.292 6.659 ( 0.670 0.670 -6.206) 6.278 7.689 ( -0.211 -0.211 34.086) 34.087 7.737 ( -0.176 -0.176 34.971) 34.972 7.834 ( 2.121 2.121 35.467) 35.594 8.007 ( -1.527 -1.527 37.407) 37.469 8.876 ( 0.804 0.804 -2.953) 3.165 8.950 ( 0.134 0.134 -2.158) 2.166 8.991 ( 1.665 1.665 -3.065) 3.865 9.198 ( -2.329 -2.329 -4.483) 5.563 9.933 ( 1.744 1.744 18.792) 18.954 10.119 ( -2.111 -2.111 18.042) 18.287 10.194 ( 0.791 0.791 -1.271) 1.693 10.220 ( 0.814 0.814 -0.008) 1.151 10.297 ( -1.270 -1.270 -3.088) 3.572 10.301 ( -1.078 -1.078 -4.718) 4.958 13.564 ( -0.631 -0.631 -9.005) 9.049 13.570 ( -0.540 -0.540 -9.293) 9.324 15.033 ( 1.101 1.101 -15.439) 15.517 15.239 ( -0.462 -0.462 -13.261) 13.277 15.415 ( 5.344 5.344 -24.007) 25.168 15.785 ( 5.113 5.113 -26.954) 27.907 15.944 ( -4.970 -4.970 -30.078) 30.888 16.108 ( -1.979 -1.979 -32.266) 32.387 18.476 ( 2.403 2.403 40.033) 40.177 18.733 ( -1.732 -1.732 33.472) 33.561 18.750 ( -1.283 -1.283 17.115) 17.211 18.826 ( -1.072 -1.072 33.240) 33.274 ======================= Grid point 82 (23/54) ======================= q-point: ( 0.40 0.20 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( 10.451 6.375 15.257) 19.562 2.106 ( 7.971 7.835 12.050) 16.435 2.266 ( -3.525 4.099 13.601) 14.637 2.428 ( -7.484 4.493 8.706) 12.329 2.530 ( 2.530 -6.537 10.126) 12.315 2.632 ( -7.321 -3.631 8.466) 11.767 2.675 ( 0.379 0.358 8.363) 8.380 2.693 ( -0.740 1.125 8.945) 9.046 2.974 ( 3.698 -9.120 13.054) 16.348 3.079 ( -5.234 -6.937 11.713) 14.584 3.244 ( 2.241 1.479 16.804) 17.017 3.304 ( -3.245 0.192 14.681) 15.037 3.394 ( 3.133 5.070 15.830) 16.915 3.427 ( 0.428 5.355 19.853) 20.567 3.497 ( 3.823 1.409 11.797) 12.481 3.560 ( -1.936 0.721 12.641) 12.809 3.596 ( 0.954 0.079 14.036) 14.069 3.615 ( -0.760 -0.374 15.037) 15.061 3.648 ( 2.888 -0.955 13.897) 14.226 3.706 ( -1.870 0.525 13.290) 13.431 3.913 ( 3.048 -5.657 14.081) 15.477 4.013 ( -5.531 -5.995 13.055) 15.394 4.191 ( 4.133 6.782 15.822) 17.703 4.261 ( -2.298 5.988 11.032) 12.761 4.383 ( 4.944 0.466 7.233) 8.774 4.478 ( -3.592 -0.375 5.766) 6.804 5.089 ( -1.744 -6.785 2.920) 7.589 5.127 ( -4.932 -6.951 -0.702) 8.551 6.155 ( 2.036 2.935 -4.578) 5.806 6.168 ( 1.097 3.175 -4.990) 6.015 6.383 ( 0.317 -0.889 -2.338) 2.522 6.401 ( -1.122 -0.923 -2.714) 3.079 6.668 ( 0.456 0.699 -6.577) 6.629 6.671 ( 0.278 0.714 -6.565) 6.610 7.696 ( 0.845 0.690 34.249) 34.266 7.720 ( -1.189 0.872 34.659) 34.690 7.895 ( 3.228 -0.102 36.125) 36.269 7.960 ( -2.756 -1.099 36.881) 37.000 8.901 ( 1.465 1.192 -2.749) 3.336 8.933 ( -1.369 1.370 -2.459) 3.130 9.054 ( 3.675 -0.576 -3.686) 5.237 9.133 ( -3.592 -1.566 -4.133) 5.695 9.986 ( 3.099 0.693 19.483) 19.740 10.058 ( -3.396 -0.679 19.751) 20.052 10.221 ( 1.624 0.000 -2.080) 2.639 10.244 ( 1.322 0.015 -3.213) 3.475 10.260 ( -1.927 -0.602 -3.033) 3.644 10.275 ( -1.419 -0.790 -4.276) 4.574 13.554 ( -0.207 -0.433 -7.814) 7.828 13.557 ( -0.490 -0.433 -8.002) 8.028 15.087 ( 3.818 2.785 -13.638) 14.433 15.179 ( -4.278 3.122 -13.018) 14.054 15.590 ( 9.767 -1.059 -27.289) 29.004 15.792 ( -8.566 -3.302 -29.030) 30.447 15.919 ( 6.326 2.295 -29.764) 30.515 16.039 ( -4.538 -0.008 -31.558) 31.883 18.548 ( 4.238 1.822 37.366) 37.650 18.647 ( -4.796 1.080 33.736) 34.092 18.762 ( 1.225 -2.736 24.916) 25.096 18.794 ( -1.709 -1.864 28.846) 28.957 ======================= Grid point 87 (24/54) ======================= q-point: ( 0.40 0.40 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( 9.123 9.123 13.018) 18.328 2.307 ( 5.079 5.079 10.311) 12.566 2.349 ( 0.206 0.206 10.288) 10.292 2.407 ( 3.265 3.265 11.847) 12.715 2.490 ( -3.056 -3.056 8.881) 9.877 2.535 ( -4.290 -4.290 7.535) 9.674 2.684 ( 1.196 1.196 9.235) 9.389 2.719 ( 0.171 0.171 9.414) 9.417 2.805 ( -2.954 -2.954 13.918) 14.532 2.908 ( -8.320 -8.320 12.073) 16.858 3.272 ( 1.215 1.215 14.244) 14.348 3.296 ( -0.918 -0.918 13.003) 13.067 3.500 ( 3.728 3.728 14.565) 15.490 3.525 ( 2.501 2.501 17.648) 17.999 3.536 ( 1.863 1.863 12.192) 12.474 3.570 ( -0.525 -0.525 11.899) 11.922 3.599 ( 0.536 0.536 15.833) 15.851 3.612 ( -0.041 -0.041 16.215) 16.215 3.643 ( 1.636 1.636 15.034) 15.211 3.706 ( -1.591 -1.591 15.294) 15.459 3.820 ( -1.327 -1.327 12.852) 12.988 3.885 ( -5.629 -5.629 13.491) 15.664 4.316 ( 4.264 4.264 13.290) 14.594 4.356 ( 0.936 0.936 10.087) 10.173 4.414 ( 3.556 3.556 5.877) 7.735 4.469 ( -0.800 -0.800 4.754) 4.887 4.951 ( -4.203 -4.203 6.566) 8.857 4.973 ( -5.821 -5.821 4.519) 9.391 6.216 ( 2.165 2.165 -5.361) 6.174 6.225 ( 1.527 1.527 -5.718) 6.112 6.367 ( -0.331 -0.331 -2.077) 2.129 6.377 ( -1.112 -1.112 -2.403) 2.872 6.682 ( 0.451 0.451 -6.816) 6.846 6.684 ( 0.351 0.351 -6.802) 6.820 7.716 ( 1.038 1.038 34.565) 34.597 7.731 ( -0.088 -0.088 34.820) 34.821 7.901 ( 0.875 0.875 36.072) 36.093 7.930 ( -1.601 -1.601 36.443) 36.513 8.933 ( 1.650 1.650 -2.618) 3.507 8.955 ( 0.089 0.089 -2.378) 2.382 9.051 ( 0.834 0.834 -4.115) 4.280 9.090 ( -2.319 -2.319 -4.127) 5.271 10.008 ( 1.273 1.273 20.124) 20.204 10.036 ( -1.285 -1.285 20.434) 20.514 10.225 ( 0.468 0.468 -1.590) 1.723 10.241 ( -0.999 -0.999 -1.743) 2.243 10.248 ( 0.357 0.357 -5.656) 5.679 10.259 ( -0.647 -0.647 -6.027) 6.096 13.546 ( -0.184 -0.184 -6.842) 6.847 13.548 ( -0.341 -0.341 -6.941) 6.958 15.165 ( 3.999 3.999 -11.739) 13.030 15.221 ( -0.297 -0.297 -10.576) 10.585 15.596 ( 2.469 2.469 -30.780) 30.977 15.691 ( -5.519 -5.519 -30.392) 31.379 15.982 ( 2.963 2.963 -31.030) 31.311 16.028 ( -1.254 -1.254 -31.750) 31.800 18.604 ( 3.313 3.313 36.654) 36.952 18.672 ( -0.838 -0.838 44.793) 44.809 18.699 ( -0.807 -0.807 16.883) 16.922 18.743 ( -2.728 -2.728 27.555) 27.824 ======================= Grid point 100 (25/54) ======================= q-point: ( 0.00 0.00 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( 0.000 0.000 17.520) 17.520 2.007 ( 0.000 -0.000 17.520) 17.520 2.602 ( 0.000 0.000 6.278) 6.278 2.656 ( 0.000 0.000 12.173) 12.173 2.804 ( -0.000 -0.000 10.164) 10.164 2.804 ( 0.000 0.000 10.164) 10.164 3.089 ( -0.000 -0.000 5.698) 5.698 3.126 ( 0.000 0.000 8.460) 8.460 3.126 ( 0.000 -0.000 8.460) 8.460 3.317 ( 0.000 0.000 6.788) 6.788 3.458 ( 0.000 0.000 10.255) 10.255 3.458 ( 0.000 0.000 10.255) 10.255 3.477 ( 0.000 0.000 6.179) 6.179 3.776 ( -0.000 -0.000 11.167) 11.167 3.814 ( 0.000 0.000 9.061) 9.061 3.837 ( -0.000 -0.000 18.315) 18.315 3.843 ( 0.000 0.000 10.407) 10.407 3.843 ( 0.000 0.000 10.407) 10.407 4.006 ( 0.000 -0.000 12.517) 12.517 4.008 ( 0.000 0.000 30.315) 30.315 4.302 ( 0.000 0.000 6.058) 6.058 4.361 ( -0.000 0.000 16.553) 16.553 4.361 ( 0.000 0.000 16.553) 16.553 4.443 ( 0.000 0.000 9.071) 9.071 4.443 ( 0.000 -0.000 9.071) 9.071 4.669 ( 0.000 -0.000 4.609) 4.609 5.211 ( 0.000 0.000 -8.063) 8.063 5.326 ( 0.000 0.000 1.609) 1.609 5.987 ( 0.000 0.000 -1.482) 1.482 5.987 ( -0.000 0.000 -1.482) 1.482 6.347 ( -0.000 0.000 -2.608) 2.608 6.367 ( -0.000 0.000 -3.562) 3.562 6.533 ( 0.000 0.000 -4.806) 4.806 6.533 ( 0.000 0.000 -4.806) 4.806 8.442 ( 0.000 -0.000 34.351) 34.351 8.465 ( 0.000 0.000 35.439) 35.439 8.465 ( 0.000 0.000 35.439) 35.439 8.771 ( 0.000 0.000 21.172) 21.172 8.810 ( 0.000 0.000 10.330) 10.330 8.902 ( 0.000 0.000 -2.334) 2.334 8.902 ( 0.000 0.000 -2.334) 2.334 9.158 ( 0.000 0.000 -4.388) 4.388 10.141 ( 0.000 0.000 -2.086) 2.086 10.141 ( 0.000 0.000 -2.086) 2.086 10.233 ( 0.000 0.000 -4.939) 4.939 10.233 ( 0.000 0.000 -4.939) 4.939 10.269 ( 0.000 0.000 18.762) 18.762 10.610 ( -0.000 -0.000 19.153) 19.153 13.483 ( -0.000 -0.000 1.232) 1.232 13.483 ( 0.000 0.000 1.232) 1.232 14.620 ( 0.000 0.000 -19.727) 19.727 14.955 ( 0.000 0.000 -13.842) 13.842 14.955 ( 0.000 -0.000 -13.842) 13.842 15.125 ( 0.000 0.000 -27.771) 27.771 15.437 ( 0.000 0.000 -29.471) 29.471 15.451 ( 0.000 0.000 -35.722) 35.722 19.070 ( 0.000 0.000 10.791) 10.791 19.070 ( 0.000 0.000 10.791) 10.791 19.232 ( 0.000 0.000 36.641) 36.641 19.741 ( -0.000 0.000 40.966) 40.966 ======================= Grid point 101 (26/54) ======================= q-point: ( 0.20 0.00 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( 5.452 0.000 16.712) 17.579 2.095 ( 7.636 0.000 15.785) 17.534 2.600 ( -0.335 0.000 7.171) 7.179 2.613 ( -3.901 0.000 12.069) 12.683 2.829 ( 2.029 0.000 9.641) 9.852 2.830 ( 1.998 0.000 10.831) 11.014 2.926 ( -7.859 0.000 8.190) 11.351 3.010 ( -8.846 0.000 8.534) 12.292 3.249 ( 4.452 0.000 5.480) 7.060 3.294 ( -1.390 0.000 6.762) 6.903 3.469 ( 1.169 0.000 11.253) 11.314 3.523 ( 4.758 0.000 10.629) 11.646 3.553 ( 5.763 0.000 6.925) 9.009 3.747 ( -4.906 0.000 15.953) 16.691 3.791 ( -0.366 0.000 10.595) 10.601 3.807 ( 0.887 0.000 10.284) 10.322 3.840 ( -0.287 0.000 11.106) 11.110 3.892 ( 1.385 0.000 12.705) 12.780 3.989 ( -1.991 0.000 26.329) 26.404 3.990 ( -1.437 0.000 12.400) 12.483 4.251 ( -1.547 0.000 9.765) 9.887 4.374 ( 0.942 0.000 15.528) 15.556 4.415 ( 1.266 0.000 11.440) 11.510 4.421 ( -2.056 0.000 9.952) 10.162 4.468 ( 3.211 0.000 10.563) 11.040 4.651 ( -1.557 0.000 4.808) 5.054 5.191 ( -1.419 0.000 -5.463) 5.645 5.285 ( -3.374 0.000 2.500) 4.199 6.012 ( 1.913 0.000 -2.086) 2.831 6.012 ( 1.990 0.000 -2.119) 2.907 6.343 ( -0.309 0.000 -2.627) 2.645 6.363 ( -0.418 0.000 -3.445) 3.470 6.535 ( 0.145 0.000 -5.028) 5.031 6.536 ( 0.197 0.000 -5.037) 5.041 8.407 ( -1.153 0.000 35.005) 35.024 8.452 ( -1.109 0.000 35.372) 35.389 8.532 ( 4.079 0.000 34.661) 34.900 8.755 ( -1.599 0.000 28.390) 28.435 8.814 ( 0.545 0.000 3.213) 3.259 8.892 ( -0.864 0.000 -2.311) 2.467 8.928 ( 2.299 0.000 -2.619) 3.485 9.133 ( -2.263 0.000 -4.167) 4.742 10.144 ( 0.269 0.000 -2.310) 2.325 10.150 ( 0.731 0.000 -2.236) 2.352 10.218 ( -1.294 0.000 -4.595) 4.774 10.220 ( -0.908 0.000 -3.189) 3.316 10.305 ( 3.067 0.000 17.469) 17.736 10.578 ( -2.920 0.000 19.197) 19.417 13.486 ( 0.254 0.000 1.495) 1.516 13.486 ( 0.249 0.000 1.587) 1.606 14.651 ( 2.849 0.000 -18.851) 19.065 14.921 ( -3.047 0.000 -14.624) 14.938 15.003 ( 4.366 0.000 -15.978) 16.563 15.166 ( 3.529 0.000 -28.758) 28.974 15.394 ( -3.904 0.000 -28.353) 28.620 15.428 ( -2.120 0.000 -35.411) 35.474 19.023 ( -2.622 0.000 13.378) 13.633 19.051 ( -1.692 0.000 11.076) 11.205 19.323 ( 6.639 0.000 34.679) 35.309 19.707 ( -3.109 0.000 40.503) 40.622 ======================= Grid point 102 (27/54) ======================= q-point: ( 0.40 0.00 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( 7.694 0.000 14.450) 16.371 2.275 ( 6.193 0.000 12.108) 13.600 2.509 ( -3.592 0.000 13.495) 13.965 2.564 ( -3.979 0.000 9.498) 10.297 2.805 ( -2.841 0.000 7.910) 8.405 2.827 ( -5.379 0.000 7.777) 9.456 2.871 ( 1.250 0.000 11.730) 11.796 2.874 ( 0.778 0.000 11.425) 11.451 3.279 ( 0.162 0.000 5.208) 5.211 3.290 ( -0.169 0.000 4.191) 4.195 3.521 ( 3.737 0.000 13.126) 13.648 3.602 ( -1.379 0.000 12.049) 12.127 3.660 ( 2.765 0.000 8.932) 9.350 3.693 ( 4.773 0.000 16.279) 16.965 3.741 ( -3.457 0.000 9.565) 10.171 3.799 ( -3.435 0.000 15.226) 15.609 3.870 ( 2.894 0.000 12.258) 12.595 3.904 ( -0.148 0.000 12.642) 12.643 3.939 ( -1.639 0.000 14.699) 14.790 3.950 ( -2.109 0.000 11.237) 11.433 4.268 ( 2.887 0.000 11.358) 11.719 4.347 ( -3.763 0.000 10.311) 10.976 4.404 ( 0.828 0.000 14.743) 14.767 4.418 ( -0.397 0.000 12.323) 12.329 4.547 ( 3.432 0.000 8.546) 9.209 4.608 ( -2.401 0.000 5.909) 6.378 5.174 ( 0.276 0.000 -0.283) 0.396 5.211 ( -3.020 0.000 2.834) 4.141 6.049 ( 1.175 0.000 -2.856) 3.088 6.050 ( 1.096 0.000 -2.903) 3.103 6.340 ( 0.158 0.000 -2.801) 2.806 6.350 ( -0.671 0.000 -3.148) 3.219 6.538 ( 0.132 0.000 -5.386) 5.388 6.539 ( 0.069 0.000 -5.391) 5.391 8.401 ( 0.531 0.000 35.168) 35.172 8.424 ( -1.395 0.000 35.262) 35.290 8.622 ( 4.175 0.000 34.083) 34.337 8.703 ( -3.263 0.000 32.893) 33.054 8.836 ( 1.361 0.000 -1.113) 1.758 8.867 ( -1.447 0.000 -2.084) 2.537 8.992 ( 3.523 0.000 -3.186) 4.750 9.069 ( -3.525 0.000 -3.710) 5.118 10.156 ( 0.912 0.000 -2.892) 3.032 10.169 ( 0.825 0.000 -2.634) 2.760 10.187 ( -1.237 0.000 -3.792) 3.989 10.198 ( -1.139 0.000 -3.098) 3.300 10.390 ( 4.706 0.000 18.445) 19.036 10.494 ( -4.713 0.000 19.081) 19.654 13.491 ( 0.154 0.000 1.986) 1.992 13.491 ( 0.160 0.000 2.081) 2.087 14.733 ( 4.599 0.000 -17.159) 17.765 14.835 ( -4.690 0.000 -15.762) 16.445 15.127 ( 6.778 0.000 -20.783) 21.861 15.248 ( 1.021 0.000 -29.824) 29.842 15.291 ( -2.723 0.000 -26.984) 27.121 15.362 ( -3.960 0.000 -34.029) 34.259 18.992 ( -0.205 0.000 12.893) 12.895 19.011 ( -1.719 0.000 11.847) 11.971 19.474 ( 7.098 0.000 36.609) 37.291 19.612 ( -5.660 0.000 39.014) 39.422 ======================= Grid point 106 (28/54) ======================= q-point: ( 0.20 0.20 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( 5.266 5.266 15.772) 17.442 2.175 ( 7.193 7.193 14.528) 17.735 2.581 ( -1.065 -1.065 9.916) 10.030 2.636 ( 0.410 0.410 8.910) 8.928 2.799 ( -2.793 -2.793 12.984) 13.571 2.846 ( -2.782 -2.782 7.061) 8.083 2.855 ( 0.627 0.627 9.395) 9.437 2.996 ( -4.317 -4.317 8.795) 10.706 3.168 ( -2.767 -2.767 7.402) 8.373 3.290 ( -1.667 -1.667 5.547) 6.027 3.518 ( 2.066 2.066 11.324) 11.695 3.564 ( 4.283 4.283 9.793) 11.515 3.605 ( 4.551 4.551 8.507) 10.667 3.690 ( -3.622 -3.622 16.050) 16.848 3.799 ( -0.399 -0.399 9.253) 9.270 3.828 ( 1.970 1.970 11.761) 12.086 3.859 ( 0.580 0.580 10.437) 10.469 3.879 ( -0.477 -0.477 14.192) 14.208 3.959 ( -1.488 -1.488 18.088) 18.210 4.014 ( 0.249 0.249 18.444) 18.448 4.185 ( -3.236 -3.236 10.846) 11.772 4.355 ( -3.209 -3.209 10.803) 11.718 4.444 ( 2.797 2.797 13.361) 13.934 4.466 ( 1.893 1.893 10.336) 10.677 4.470 ( 1.440 1.440 9.910) 10.117 4.638 ( -1.161 -1.161 5.154) 5.409 5.168 ( -1.768 -1.768 -2.830) 3.776 5.245 ( -3.314 -3.314 3.724) 5.986 6.032 ( 1.873 1.873 -2.651) 3.748 6.042 ( 2.101 2.101 -2.825) 4.100 6.337 ( -0.470 -0.470 -2.665) 2.747 6.357 ( -0.518 -0.518 -3.296) 3.376 6.536 ( 0.219 0.219 -5.274) 5.283 6.541 ( 0.296 0.296 -5.236) 5.253 8.400 ( -0.146 -0.146 35.126) 35.127 8.459 ( -0.210 -0.210 35.447) 35.448 8.552 ( 2.160 2.160 34.257) 34.393 8.739 ( -1.601 -1.601 31.102) 31.184 8.823 ( 0.822 0.822 0.613) 1.315 8.903 ( 0.058 0.058 -2.389) 2.391 8.930 ( 1.105 1.105 -2.776) 3.186 9.110 ( -2.037 -2.037 -3.996) 4.926 10.142 ( 0.038 0.038 -2.794) 2.795 10.158 ( 0.692 0.692 -2.079) 2.297 10.203 ( -1.243 -1.243 -4.654) 4.975 10.215 ( -0.560 -0.560 -2.890) 2.996 10.331 ( 2.326 2.326 17.966) 18.265 10.551 ( -2.412 -2.412 19.302) 19.601 13.489 ( 0.218 0.218 1.620) 1.649 13.489 ( 0.234 0.234 1.938) 1.966 14.685 ( 3.054 3.054 -18.318) 18.820 14.966 ( 0.547 0.547 -13.745) 13.767 14.971 ( 0.646 0.646 -19.092) 19.114 15.200 ( 2.920 2.920 -29.718) 30.003 15.352 ( -3.870 -3.870 -27.332) 27.875 15.411 ( -1.657 -1.657 -35.272) 35.349 18.999 ( -1.379 -1.379 13.292) 13.434 19.042 ( -1.161 -1.161 11.202) 11.322 19.375 ( 4.391 4.391 35.422) 35.962 19.679 ( -2.633 -2.633 40.179) 40.351 ======================= Grid point 107 (29/54) ======================= q-point: ( 0.40 0.20 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 7.563 4.839 13.754) 16.425 2.346 ( 5.356 6.347 11.391) 14.097 2.531 ( -1.909 1.974 12.259) 12.563 2.606 ( -3.625 3.363 9.041) 10.305 2.736 ( -0.670 -5.259 9.748) 11.097 2.798 ( -5.916 -2.900 7.977) 10.346 2.864 ( 2.235 0.175 10.560) 10.795 2.904 ( -1.732 1.430 11.366) 11.585 3.167 ( 1.916 -7.729 6.802) 10.473 3.231 ( -3.501 -5.640 5.186) 8.424 3.557 ( 2.088 1.685 13.253) 13.522 3.611 ( -2.910 -0.418 14.856) 15.144 3.671 ( 4.362 1.934 8.887) 10.087 3.709 ( 3.499 2.229 10.352) 11.153 3.777 ( -0.933 2.359 11.442) 11.720 3.823 ( -2.663 1.962 14.740) 15.106 3.880 ( 2.204 0.836 12.546) 12.766 3.899 ( 1.108 -0.335 12.357) 12.411 3.928 ( -0.907 -0.401 13.937) 13.972 3.971 ( -3.521 1.644 13.009) 13.577 4.186 ( 3.038 -5.718 12.701) 14.256 4.272 ( -4.394 -4.952 12.088) 13.782 4.470 ( 0.350 3.920 10.838) 11.531 4.471 ( 0.197 2.738 8.821) 9.238 4.549 ( 3.408 0.393 9.137) 9.760 4.605 ( -1.952 -0.180 6.547) 6.834 5.142 ( -0.130 -2.575 2.302) 3.456 5.172 ( -2.862 -3.142 4.867) 6.462 6.072 ( 1.456 2.015 -3.499) 4.292 6.079 ( 0.901 2.180 -3.611) 4.313 6.331 ( 0.104 -0.734 -2.786) 2.883 6.342 ( -0.800 -0.728 -3.044) 3.230 6.542 ( 0.263 0.374 -5.608) 5.627 6.545 ( 0.043 0.410 -5.582) 5.597 8.409 ( 1.040 0.841 35.233) 35.259 8.438 ( -1.449 1.059 35.338) 35.383 8.617 ( 3.520 -0.316 33.857) 34.041 8.688 ( -3.016 -1.275 33.199) 33.360 8.849 ( 1.536 1.179 -1.476) 2.435 8.883 ( -1.502 1.327 -2.240) 3.006 8.982 ( 3.177 -0.815 -3.178) 4.567 9.052 ( -3.215 -1.504 -3.618) 5.068 10.149 ( 0.684 -0.418 -3.406) 3.499 10.171 ( -0.893 -0.449 -3.570) 3.707 10.179 ( 0.504 -0.065 -2.874) 2.918 10.198 ( -0.921 -0.074 -2.698) 2.852 10.398 ( 3.776 0.728 18.893) 19.281 10.482 ( -3.861 -1.052 19.342) 19.752 13.493 ( 0.162 0.180 2.072) 2.086 13.494 ( 0.120 0.189 2.258) 2.269 14.773 ( 4.884 3.546 -17.398) 18.415 14.880 ( -4.900 4.038 -16.766) 17.929 15.091 ( 6.731 -3.294 -20.594) 21.915 15.234 ( -5.890 -2.914 -25.238) 26.079 15.281 ( 3.395 0.636 -31.543) 31.731 15.358 ( -3.214 -0.423 -34.361) 34.514 18.986 ( 0.262 -0.358 12.655) 12.663 19.008 ( -1.646 -0.348 11.820) 11.939 19.486 ( 5.609 1.145 37.269) 37.706 19.599 ( -4.711 -1.215 39.096) 39.397 ======================= Grid point 112 (30/54) ======================= q-point: ( 0.40 0.40 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.406 ( 7.187 7.187 12.253) 15.920 2.511 ( 5.708 5.708 9.585) 12.531 2.561 ( 0.066 0.066 10.413) 10.414 2.638 ( -0.526 -0.526 10.815) 10.841 2.662 ( 0.384 0.384 8.063) 8.081 2.702 ( -6.317 -6.317 8.795) 12.536 2.883 ( 2.003 2.003 10.602) 10.974 2.925 ( -0.160 -0.160 10.922) 10.924 3.027 ( -2.910 -2.910 8.628) 9.559 3.091 ( -6.493 -6.493 6.822) 11.439 3.575 ( 0.478 0.478 14.710) 14.725 3.590 ( -1.012 -1.012 15.626) 15.691 3.728 ( 2.467 2.467 7.495) 8.267 3.751 ( 0.669 0.669 7.606) 7.665 3.822 ( 1.457 1.457 13.351) 13.509 3.843 ( -0.594 -0.594 13.713) 13.739 3.906 ( 1.189 1.189 13.047) 13.155 3.922 ( -0.253 -0.253 13.799) 13.804 3.924 ( 3.858 3.858 12.408) 13.555 4.016 ( -0.159 -0.159 15.012) 15.013 4.073 ( -1.675 -1.675 11.842) 12.076 4.158 ( -5.546 -5.546 12.935) 15.127 4.509 ( 0.897 0.897 5.111) 5.266 4.516 ( 0.336 0.336 5.119) 5.141 4.579 ( 2.038 2.038 10.195) 10.594 4.603 ( -0.231 -0.231 8.297) 8.303 5.094 ( -1.239 -1.239 7.102) 7.315 5.106 ( -2.343 -2.343 8.097) 8.749 6.115 ( 1.512 1.512 -4.435) 4.923 6.120 ( 1.132 1.132 -4.522) 4.797 6.317 ( -0.302 -0.302 -2.751) 2.784 6.324 ( -0.803 -0.803 -2.874) 3.090 6.550 ( 0.292 0.292 -5.913) 5.928 6.552 ( 0.163 0.163 -5.896) 5.901 8.434 ( 1.273 1.273 35.364) 35.410 8.452 ( -0.107 -0.107 35.471) 35.471 8.620 ( 0.906 0.906 33.576) 33.600 8.653 ( -1.871 -1.871 33.508) 33.613 8.881 ( 1.699 1.699 -2.135) 3.214 8.906 ( 0.039 0.039 -2.479) 2.479 8.972 ( 0.633 0.633 -3.143) 3.268 9.010 ( -2.266 -2.266 -3.364) 4.645 10.144 ( 0.038 0.038 -3.949) 3.950 10.153 ( -0.769 -0.769 -4.243) 4.381 10.186 ( 0.435 0.435 -2.194) 2.279 10.194 ( -0.304 -0.304 -2.347) 2.386 10.421 ( 1.356 1.356 19.607) 19.701 10.453 ( -1.574 -1.574 19.738) 19.863 13.497 ( 0.128 0.128 2.333) 2.340 13.497 ( 0.102 0.102 2.447) 2.451 14.873 ( 5.587 5.587 -18.201) 19.842 14.993 ( 0.509 0.509 -11.877) 11.898 14.996 ( 0.386 0.386 -27.083) 27.088 15.131 ( -6.079 -6.079 -22.384) 23.978 15.312 ( 1.682 1.682 -33.883) 33.966 15.342 ( -1.107 -1.107 -34.689) 34.724 18.984 ( 0.265 0.265 12.242) 12.247 18.996 ( -0.722 -0.722 11.889) 11.932 19.520 ( 1.953 1.953 38.429) 38.528 19.564 ( -1.978 -1.978 39.059) 39.159 ======================= Grid point 125 (31/54) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( 0.000 0.000 13.412) 13.412 2.321 ( 0.000 0.000 13.412) 13.412 2.759 ( 0.000 0.000 9.080) 9.080 2.885 ( 0.000 0.000 10.238) 10.238 3.003 ( 0.000 0.000 8.850) 8.850 3.003 ( 0.000 0.000 8.850) 8.850 3.206 ( 0.000 0.000 5.688) 5.688 3.283 ( 0.000 -0.000 7.325) 7.325 3.283 ( -0.000 -0.000 7.325) 7.325 3.422 ( -0.000 -0.000 4.045) 4.045 3.577 ( -0.000 -0.000 3.940) 3.940 3.647 ( 0.000 0.000 8.266) 8.266 3.647 ( -0.000 -0.000 8.266) 8.266 3.944 ( 0.000 0.000 5.775) 5.775 3.985 ( 0.000 0.000 7.775) 7.775 4.001 ( 0.000 0.000 5.584) 5.584 4.001 ( 0.000 0.000 5.584) 5.584 4.161 ( 0.000 -0.000 10.705) 10.705 4.241 ( 0.000 0.000 12.943) 12.943 4.418 ( -0.000 0.000 5.182) 5.182 4.526 ( -0.000 -0.000 20.126) 20.126 4.585 ( -0.000 -0.000 7.244) 7.244 4.585 ( 0.000 0.000 7.244) 7.244 4.671 ( 0.000 0.000 11.413) 11.413 4.671 ( 0.000 0.000 11.413) 11.413 4.735 ( 0.000 0.000 1.413) 1.413 5.091 ( 0.000 0.000 -3.258) 3.258 5.354 ( -0.000 -0.000 0.870) 0.870 5.968 ( -0.000 -0.000 -0.530) 0.530 5.968 ( 0.000 0.000 -0.530) 0.530 6.297 ( 0.000 0.000 -2.263) 2.263 6.301 ( 0.000 0.000 -2.800) 2.800 6.449 ( 0.000 0.000 -3.549) 3.549 6.449 ( 0.000 0.000 -3.549) 3.549 8.734 ( -0.000 -0.000 -2.843) 2.843 8.853 ( 0.000 0.000 -2.323) 2.323 8.853 ( 0.000 0.000 -2.323) 2.323 9.013 ( -0.000 0.000 6.519) 6.519 9.150 ( 0.000 0.000 31.481) 31.481 9.150 ( 0.000 0.000 31.481) 31.481 9.170 ( -0.000 0.000 20.478) 20.478 9.422 ( 0.000 -0.000 27.572) 27.572 10.095 ( 0.000 0.000 -2.391) 2.391 10.095 ( 0.000 0.000 -2.391) 2.391 10.144 ( -0.000 -0.000 -3.382) 3.382 10.144 ( 0.000 0.000 -3.382) 3.382 10.642 ( 0.000 0.000 17.889) 17.889 10.964 ( 0.000 0.000 15.647) 15.647 13.621 ( 0.000 0.000 11.663) 11.663 13.621 ( 0.000 0.000 11.663) 11.663 14.273 ( -0.000 0.000 -14.154) 14.154 14.557 ( 0.000 0.000 -27.552) 27.552 14.701 ( -0.000 -0.000 -11.017) 11.017 14.701 ( 0.000 0.000 -11.017) 11.017 14.750 ( 0.000 0.000 -32.587) 32.587 14.889 ( 0.000 0.000 -24.132) 24.132 19.212 ( 0.000 0.000 3.229) 3.229 19.212 ( -0.000 0.000 3.229) 3.229 19.873 ( 0.000 0.000 26.175) 26.175 20.457 ( 0.000 0.000 29.123) 29.123 ======================= Grid point 126 (32/54) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( 4.281 0.000 12.923) 13.614 2.381 ( 5.221 0.000 12.384) 13.439 2.766 ( 0.388 0.000 9.045) 9.054 2.843 ( -3.388 0.000 10.368) 10.907 3.009 ( 0.035 0.000 7.430) 7.430 3.023 ( -0.336 0.000 7.665) 7.672 3.107 ( -3.578 0.000 9.576) 10.222 3.187 ( -6.062 0.000 9.295) 11.097 3.350 ( 2.349 0.000 4.781) 5.327 3.398 ( -2.022 0.000 4.105) 4.576 3.657 ( 5.503 0.000 3.851) 6.716 3.667 ( 1.926 0.000 7.984) 8.213 3.707 ( 4.723 0.000 7.079) 8.510 3.956 ( -1.775 0.000 6.628) 6.862 3.977 ( 1.916 0.000 6.082) 6.377 3.998 ( 0.215 0.000 8.798) 8.801 4.012 ( 1.312 0.000 6.996) 7.118 4.146 ( -1.375 0.000 10.114) 10.207 4.216 ( -2.224 0.000 11.941) 12.146 4.373 ( -4.480 0.000 7.988) 9.159 4.494 ( -1.460 0.000 17.379) 17.440 4.573 ( -1.202 0.000 7.125) 7.226 4.599 ( 0.890 0.000 7.186) 7.241 4.662 ( -0.798 0.000 9.834) 9.866 4.685 ( 1.006 0.000 9.110) 9.165 4.727 ( -0.497 0.000 3.105) 3.145 5.123 ( 2.810 0.000 -0.932) 2.960 5.332 ( -1.970 0.000 1.802) 2.670 5.981 ( 1.057 0.000 -1.035) 1.479 5.983 ( 1.209 0.000 -0.891) 1.502 6.291 ( -0.464 0.000 -2.407) 2.451 6.298 ( -0.310 0.000 -2.812) 2.829 6.448 ( -0.135 0.000 -3.658) 3.661 6.449 ( -0.069 0.000 -3.623) 3.624 8.744 ( 0.912 0.000 -2.668) 2.820 8.841 ( -1.142 0.000 -2.197) 2.476 8.873 ( 1.733 0.000 -2.508) 3.049 9.003 ( -0.870 0.000 4.914) 4.990 9.124 ( -1.288 0.000 25.353) 25.386 9.140 ( -0.848 0.000 31.555) 31.567 9.215 ( 2.990 0.000 27.867) 28.027 9.404 ( -1.663 0.000 27.715) 27.765 10.096 ( 0.152 0.000 -2.296) 2.301 10.100 ( 0.492 0.000 -2.446) 2.495 10.137 ( -0.683 0.000 -3.110) 3.185 10.140 ( -0.367 0.000 -3.232) 3.253 10.676 ( 3.005 0.000 17.780) 18.033 10.936 ( -2.568 0.000 15.960) 16.165 13.628 ( 0.515 0.000 11.773) 11.784 13.628 ( 0.528 0.000 11.709) 11.721 14.306 ( 3.020 0.000 -14.475) 14.787 14.556 ( -0.489 0.000 -26.029) 26.033 14.666 ( -2.605 0.000 -15.153) 15.376 14.705 ( -0.364 0.000 -20.286) 20.289 14.749 ( 0.709 0.000 -24.042) 24.053 14.881 ( -0.900 0.000 -21.587) 21.606 19.189 ( -1.634 0.000 3.958) 4.282 19.198 ( -1.152 0.000 3.568) 3.749 19.951 ( 6.604 0.000 25.878) 26.707 20.414 ( -3.997 0.000 28.649) 28.926 ======================= Grid point 127 (33/54) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( 5.250 0.000 11.410) 12.560 2.503 ( 4.411 0.000 10.214) 11.126 2.758 ( -1.557 0.000 9.410) 9.538 2.759 ( -3.397 0.000 11.022) 11.534 2.960 ( -2.457 0.000 7.246) 7.651 2.966 ( -2.979 0.000 6.197) 6.876 3.116 ( 1.399 0.000 11.958) 12.040 3.125 ( 0.011 0.000 12.672) 12.672 3.361 ( -1.049 0.000 3.299) 3.461 3.361 ( -0.642 0.000 3.166) 3.230 3.722 ( 2.817 0.000 6.050) 6.674 3.752 ( 1.655 0.000 2.514) 3.010 3.792 ( 3.651 0.000 6.341) 7.317 3.885 ( -4.235 0.000 5.909) 7.270 4.037 ( 2.402 0.000 8.493) 8.826 4.044 ( 3.523 0.000 16.163) 16.542 4.063 ( 3.632 0.000 8.210) 8.977 4.115 ( -0.641 0.000 6.779) 6.809 4.155 ( -2.952 0.000 10.482) 10.890 4.237 ( -7.525 0.000 12.517) 14.605 4.493 ( 1.225 0.000 10.900) 10.969 4.534 ( -2.255 0.000 7.976) 8.289 4.617 ( 0.863 0.000 6.877) 6.931 4.639 ( -1.202 0.000 7.157) 7.257 4.706 ( 0.851 0.000 6.982) 7.033 4.719 ( -0.395 0.000 5.877) 5.891 5.197 ( 3.785 0.000 2.222) 4.390 5.274 ( -3.310 0.000 2.999) 4.466 6.004 ( 0.820 0.000 -1.661) 1.853 6.006 ( 0.642 0.000 -1.524) 1.654 6.284 ( -0.106 0.000 -2.683) 2.685 6.288 ( -0.460 0.000 -2.818) 2.855 6.446 ( -0.024 0.000 -3.798) 3.798 6.447 ( -0.102 0.000 -3.762) 3.764 8.772 ( 1.624 0.000 -2.332) 2.842 8.809 ( -1.752 0.000 -2.120) 2.750 8.921 ( 2.594 0.000 -2.581) 3.660 8.973 ( -2.052 0.000 -0.425) 2.095 9.107 ( -0.078 0.000 29.275) 29.275 9.119 ( -0.973 0.000 31.425) 31.441 9.285 ( 3.430 0.000 28.632) 28.837 9.354 ( -2.907 0.000 28.141) 28.291 10.103 ( 0.541 0.000 -2.239) 2.303 10.114 ( 0.600 0.000 -2.547) 2.617 10.119 ( -0.736 0.000 -2.646) 2.746 10.129 ( -0.647 0.000 -2.928) 2.998 10.760 ( 4.651 0.000 17.395) 18.006 10.860 ( -4.384 0.000 16.693) 17.259 13.638 ( 0.333 0.000 11.905) 11.909 13.638 ( 0.317 0.000 11.842) 11.847 14.394 ( 4.999 0.000 -15.259) 16.057 14.502 ( -4.600 0.000 -17.509) 18.104 14.642 ( 0.759 0.000 -27.076) 27.087 14.675 ( -1.931 0.000 -29.715) 29.778 14.791 ( 2.683 0.000 -15.973) 16.197 14.847 ( -2.306 0.000 -17.858) 18.006 19.164 ( -0.445 0.000 4.551) 4.573 19.172 ( -1.049 0.000 4.248) 4.375 20.120 ( 8.588 0.000 26.261) 27.630 20.292 ( -7.204 0.000 27.472) 28.401 ======================= Grid point 131 (34/54) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( 4.112 4.112 12.389) 13.686 2.440 ( 5.202 5.202 11.592) 13.729 2.770 ( 0.169 0.169 9.153) 9.157 2.834 ( -1.034 -1.034 9.767) 9.875 2.986 ( -3.206 -3.206 6.496) 7.922 3.027 ( -1.082 -1.082 6.871) 7.039 3.053 ( -1.023 -1.023 11.534) 11.624 3.180 ( -2.013 -2.013 9.814) 10.218 3.299 ( -1.833 -1.833 6.178) 6.699 3.384 ( -2.329 -2.329 3.859) 5.073 3.690 ( 3.160 3.160 3.834) 5.888 3.722 ( 3.167 3.167 8.813) 9.886 3.755 ( 4.102 4.102 4.446) 7.309 3.951 ( -1.626 -1.626 9.329) 9.608 3.986 ( 0.984 0.984 9.584) 9.684 4.002 ( 2.317 2.317 5.778) 6.642 4.029 ( 1.035 1.035 6.792) 6.948 4.136 ( -0.981 -0.981 10.413) 10.505 4.199 ( -1.545 -1.545 11.133) 11.345 4.360 ( -2.020 -2.020 6.779) 7.356 4.440 ( -3.296 -3.296 18.547) 19.123 4.548 ( -2.204 -2.204 8.061) 8.642 4.604 ( 0.086 0.086 5.752) 5.753 4.652 ( -1.274 -1.274 6.146) 6.405 4.697 ( 1.270 1.270 8.833) 9.013 4.734 ( 0.466 0.466 5.112) 5.154 5.149 ( 2.238 2.238 1.011) 3.323 5.315 ( -1.514 -1.514 2.830) 3.548 5.990 ( 1.008 1.008 -1.471) 2.048 6.001 ( 1.239 1.239 -1.376) 2.228 6.282 ( -0.633 -0.633 -2.652) 2.799 6.295 ( -0.411 -0.411 -2.749) 2.810 6.446 ( -0.056 -0.056 -3.737) 3.738 6.451 ( 0.039 0.039 -3.708) 3.708 8.755 ( 1.014 1.014 -2.556) 2.931 8.855 ( 0.042 0.042 -2.317) 2.318 8.865 ( 0.444 0.444 -2.476) 2.554 8.994 ( -0.965 -0.965 2.691) 3.017 9.112 ( -0.543 -0.543 26.905) 26.916 9.146 ( -0.163 -0.163 31.587) 31.588 9.231 ( 1.659 1.659 28.296) 28.393 9.387 ( -1.531 -1.531 27.827) 27.911 10.091 ( -0.164 -0.164 -2.209) 2.221 10.111 ( 0.652 0.652 -2.454) 2.621 10.123 ( -0.855 -0.855 -2.864) 3.108 10.143 ( -0.041 -0.041 -3.086) 3.086 10.703 ( 2.442 2.442 17.714) 18.047 10.913 ( -2.060 -2.060 16.232) 16.491 13.629 ( 0.324 0.324 11.593) 11.602 13.636 ( 0.462 0.462 11.944) 11.961 14.337 ( 2.805 2.805 -14.926) 15.444 14.571 ( 0.941 0.941 -27.464) 27.496 14.630 ( -2.726 -2.726 -15.054) 15.540 14.701 ( -0.775 -0.775 -26.412) 26.435 14.750 ( 0.501 0.501 -18.888) 18.901 14.869 ( -1.236 -1.236 -19.837) 19.913 19.171 ( -1.029 -1.029 4.336) 4.574 19.196 ( -0.668 -0.668 3.960) 4.071 20.006 ( 4.889 4.889 25.828) 26.738 20.378 ( -3.348 -3.348 28.233) 28.628 ======================= Grid point 132 (35/54) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 5.456 3.953 11.034) 12.928 2.561 ( 4.031 5.142 9.708) 11.702 2.757 ( -1.032 0.597 9.995) 10.066 2.793 ( -2.706 2.152 9.277) 9.900 2.915 ( -1.517 -3.624 7.891) 8.815 2.948 ( -4.324 -2.109 6.725) 8.269 3.095 ( 3.049 -0.872 11.339) 11.774 3.144 ( -1.319 0.883 12.069) 12.173 3.284 ( 0.218 -5.134 5.404) 7.457 3.319 ( -3.021 -4.361 3.880) 6.572 3.758 ( 2.913 2.735 3.444) 5.275 3.794 ( 1.221 2.966 3.963) 5.098 3.813 ( 2.659 1.710 6.850) 7.544 3.892 ( -3.515 0.547 9.102) 9.773 4.049 ( 2.017 0.958 10.726) 10.956 4.053 ( 2.998 1.448 10.408) 10.927 4.081 ( 4.428 1.443 9.319) 10.418 4.115 ( 0.268 -0.021 8.508) 8.512 4.153 ( -2.584 -0.144 9.716) 10.054 4.246 ( -7.514 1.071 11.918) 14.129 4.431 ( 1.818 -5.162 11.534) 12.766 4.488 ( -3.134 -3.828 8.952) 10.228 4.605 ( 0.293 -1.036 4.657) 4.780 4.622 ( -1.234 -1.526 4.419) 4.835 4.725 ( 1.094 1.510 7.369) 7.601 4.739 ( -0.166 1.323 6.464) 6.600 5.208 ( 3.057 0.971 3.748) 4.933 5.270 ( -2.632 -0.397 4.258) 5.022 6.015 ( 1.009 1.070 -2.148) 2.603 6.022 ( 0.470 1.216 -2.066) 2.443 6.273 ( -0.056 -0.832 -2.867) 2.985 6.281 ( -0.708 -0.714 -2.870) 3.041 6.446 ( 0.129 0.127 -3.848) 3.852 6.450 ( -0.127 0.169 -3.829) 3.835 8.785 ( 1.756 1.240 -2.353) 3.187 8.825 ( -1.841 1.437 -2.258) 3.249 8.907 ( 2.537 -1.214 -2.649) 3.864 8.960 ( -2.172 -1.231 -1.455) 2.890 9.111 ( 0.512 0.474 30.342) 30.350 9.130 ( -1.055 0.776 31.506) 31.533 9.282 ( 2.849 -0.201 28.548) 28.691 9.342 ( -2.615 -1.102 28.161) 28.303 10.092 ( 0.340 -0.576 -2.124) 2.227 10.105 ( -0.803 -0.840 -2.373) 2.642 10.125 ( 0.677 0.634 -2.569) 2.732 10.138 ( -0.455 0.375 -2.802) 2.863 10.771 ( 3.776 1.002 17.434) 17.867 10.852 ( -3.546 -0.715 16.862) 17.245 13.638 ( 0.433 0.151 11.706) 11.714 13.643 ( 0.064 0.234 11.925) 11.927 14.418 ( 4.646 2.144 -16.006) 16.804 14.522 ( -4.755 1.444 -17.738) 18.421 14.628 ( 1.928 -0.859 -28.117) 28.196 14.671 ( -1.862 -0.422 -30.389) 30.449 14.779 ( 2.089 -0.979 -15.235) 15.409 14.829 ( -2.361 -1.607 -16.732) 16.974 19.160 ( 0.109 -0.182 4.797) 4.802 19.174 ( -1.088 -0.024 4.605) 4.732 20.137 ( 6.822 1.529 26.225) 27.141 20.277 ( -5.940 -1.445 27.225) 27.903 ======================= Grid point 137 (36/54) ======================= q-point: ( 0.40 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.634 ( 5.695 5.695 10.068) 12.893 2.692 ( 4.954 4.954 8.194) 10.781 2.763 ( -0.131 -0.131 9.363) 9.365 2.825 ( -0.194 -0.194 7.999) 8.004 2.841 ( -1.579 -1.579 9.153) 9.422 2.873 ( -4.664 -4.664 7.872) 10.270 3.098 ( 1.845 1.845 9.413) 9.768 3.160 ( -0.050 -0.050 12.102) 12.102 3.182 ( -3.304 -3.304 6.871) 8.309 3.217 ( -4.036 -4.036 6.794) 8.873 3.811 ( 1.969 1.969 0.862) 2.915 3.833 ( 0.119 0.119 0.600) 0.623 3.858 ( 2.392 2.392 12.696) 13.139 3.893 ( -0.774 -0.774 13.525) 13.570 4.069 ( 0.762 0.762 9.946) 10.004 4.080 ( -0.016 -0.016 8.927) 8.927 4.123 ( 1.163 1.163 9.176) 9.322 4.146 ( -0.681 -0.681 8.830) 8.883 4.151 ( 5.718 5.718 10.579) 13.315 4.291 ( -0.955 -0.955 9.437) 9.533 4.300 ( -2.529 -2.529 12.479) 12.981 4.391 ( -4.981 -4.981 9.631) 11.932 4.585 ( -0.560 -0.560 2.702) 2.815 4.590 ( -1.070 -1.070 2.552) 2.967 4.753 ( 0.898 0.898 6.806) 6.923 4.759 ( 0.397 0.397 6.494) 6.518 5.233 ( 1.245 1.245 6.019) 6.271 5.257 ( -0.896 -0.896 6.153) 6.282 6.040 ( 0.988 0.988 -2.919) 3.236 6.045 ( 0.620 0.620 -2.870) 3.001 6.257 ( -0.371 -0.371 -3.086) 3.130 6.263 ( -0.788 -0.788 -3.070) 3.266 6.450 ( 0.166 0.166 -3.920) 3.927 6.452 ( 0.016 0.016 -3.915) 3.915 8.821 ( 2.000 2.000 -2.405) 3.712 8.856 ( 0.029 0.029 -2.303) 2.303 8.882 ( 0.259 0.259 -2.890) 2.913 8.922 ( -2.181 -2.181 -2.595) 4.031 9.127 ( 0.895 0.895 31.464) 31.489 9.140 ( -0.077 -0.077 31.750) 31.750 9.285 ( 0.730 0.730 28.325) 28.344 9.312 ( -1.545 -1.545 28.213) 28.298 10.085 ( -0.087 -0.087 -1.898) 1.902 10.089 ( -0.527 -0.527 -1.995) 2.130 10.137 ( 0.405 0.405 -2.554) 2.618 10.142 ( -0.031 -0.031 -2.644) 2.644 10.799 ( 1.485 1.485 17.438) 17.564 10.830 ( -1.319 -1.319 17.216) 17.317 13.643 ( 0.246 0.246 11.666) 11.671 13.646 ( 0.021 0.021 11.802) 11.802 14.475 ( 2.868 2.868 -17.990) 18.442 14.527 ( -1.550 -1.550 -18.924) 19.050 14.634 ( 1.448 1.448 -30.006) 30.075 14.659 ( -0.715 -0.715 -31.329) 31.346 14.762 ( -0.144 -0.144 -13.410) 13.412 14.785 ( -2.108 -2.108 -13.923) 14.239 19.161 ( 0.279 0.279 5.227) 5.241 19.169 ( -0.412 -0.412 5.150) 5.183 20.181 ( 2.461 2.461 26.300) 26.529 20.234 ( -2.403 -2.403 26.695) 26.910 ======================= Grid point 150 (37/54) ======================= q-point: ( 0.00 0.00 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.551 ( 0.000 0.000 9.265) 9.265 2.551 ( 0.000 0.000 9.265) 9.265 2.957 ( 0.000 0.000 9.940) 9.940 3.066 ( 0.000 0.000 7.482) 7.482 3.139 ( 0.000 -0.000 4.442) 4.442 3.139 ( 0.000 0.000 4.442) 4.442 3.314 ( 0.000 0.000 4.820) 4.820 3.438 ( 0.000 0.000 7.881) 7.881 3.438 ( 0.000 0.000 7.881) 7.881 3.494 ( 0.000 0.000 3.243) 3.243 3.639 ( -0.000 -0.000 2.170) 2.170 3.764 ( 0.000 -0.000 2.190) 2.190 3.764 ( 0.000 0.000 2.190) 2.190 4.032 ( 0.000 0.000 3.568) 3.568 4.117 ( 0.000 0.000 7.420) 7.420 4.117 ( -0.000 0.000 7.420) 7.420 4.127 ( -0.000 0.000 6.202) 6.202 4.271 ( -0.000 -0.000 1.977) 1.977 4.506 ( 0.000 0.000 3.423) 3.423 4.526 ( 0.000 0.000 13.475) 13.475 4.700 ( 0.000 0.000 4.055) 4.055 4.700 ( 0.000 0.000 4.055) 4.055 4.723 ( 0.000 0.000 -2.200) 2.200 4.773 ( 0.000 0.000 3.287) 3.287 4.858 ( 0.000 0.000 7.077) 7.077 4.858 ( 0.000 0.000 7.077) 7.077 5.121 ( 0.000 -0.000 6.928) 6.928 5.352 ( 0.000 0.000 -1.288) 1.288 5.965 ( 0.000 0.000 0.241) 0.241 5.965 ( 0.000 0.000 0.241) 0.241 6.257 ( 0.000 0.000 -1.550) 1.550 6.257 ( 0.000 0.000 -1.626) 1.626 6.381 ( 0.000 0.000 -3.487) 3.487 6.381 ( 0.000 0.000 -3.487) 3.487 8.681 ( 0.000 0.000 -2.355) 2.355 8.809 ( 0.000 0.000 -1.987) 1.987 8.809 ( -0.000 0.000 -1.987) 1.987 8.980 ( 0.000 0.000 -2.770) 2.770 9.695 ( 0.000 0.000 23.998) 23.998 9.721 ( 0.000 0.000 24.427) 24.427 9.721 ( 0.000 0.000 24.427) 24.427 9.893 ( 0.000 0.000 18.814) 18.814 10.046 ( 0.000 -0.000 -2.238) 2.238 10.046 ( 0.000 0.000 -2.238) 2.238 10.109 ( -0.000 -0.000 -0.166) 0.166 10.109 ( -0.000 -0.000 -0.166) 0.166 10.986 ( 0.000 0.000 15.734) 15.734 11.244 ( -0.000 -0.000 11.949) 11.949 13.915 ( 0.000 0.000 15.943) 15.943 13.915 ( 0.000 0.000 15.943) 15.943 14.036 ( 0.000 0.000 -23.158) 23.158 14.051 ( 0.000 0.000 -7.857) 7.857 14.158 ( -0.000 -0.000 -25.255) 25.255 14.468 ( 0.000 0.000 -17.330) 17.330 14.514 ( 0.000 0.000 -7.197) 7.197 14.514 ( 0.000 0.000 -7.197) 7.197 19.212 ( 0.000 0.000 -2.739) 2.739 19.212 ( 0.000 0.000 -2.739) 2.739 20.292 ( -0.000 0.000 15.365) 15.365 20.918 ( 0.000 0.000 16.677) 16.677 ======================= Grid point 151 (38/54) ======================= q-point: ( 0.20 0.00 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.590 ( 3.488 0.000 8.909) 9.568 2.595 ( 3.840 0.000 8.764) 9.569 2.955 ( -0.238 0.000 9.295) 9.298 3.027 ( -2.930 0.000 7.692) 8.232 3.122 ( -1.692 0.000 4.098) 4.433 3.143 ( -1.312 0.000 4.402) 4.593 3.279 ( -0.423 0.000 6.532) 6.545 3.385 ( -2.489 0.000 9.739) 10.052 3.463 ( 0.712 0.000 6.674) 6.712 3.472 ( -2.051 0.000 3.235) 3.830 3.707 ( 4.121 0.000 0.852) 4.208 3.767 ( 0.280 0.000 1.381) 1.409 3.796 ( 2.872 0.000 1.670) 3.323 4.057 ( 2.320 0.000 2.946) 3.750 4.071 ( -3.394 0.000 4.705) 5.801 4.158 ( 3.570 0.000 7.309) 8.134 4.175 ( 3.638 0.000 9.424) 10.102 4.261 ( -0.626 0.000 3.518) 3.574 4.483 ( -1.862 0.000 3.889) 4.311 4.491 ( -3.164 0.000 13.468) 13.835 4.686 ( -1.251 0.000 3.346) 3.572 4.700 ( -0.442 0.000 2.549) 2.587 4.710 ( -0.939 0.000 -0.924) 1.317 4.763 ( -0.934 0.000 6.412) 6.480 4.835 ( -1.647 0.000 7.544) 7.722 4.859 ( 0.001 0.000 6.646) 6.646 5.160 ( 3.345 0.000 4.235) 5.396 5.346 ( -0.714 0.000 -0.713) 1.009 5.969 ( 0.410 0.000 -0.095) 0.421 5.974 ( 0.742 0.000 0.029) 0.743 6.247 ( -0.805 0.000 -1.922) 2.084 6.252 ( -0.478 0.000 -1.727) 1.792 6.379 ( -0.114 0.000 -3.345) 3.347 6.381 ( 0.033 0.000 -3.231) 3.231 8.693 ( 1.080 0.000 -2.319) 2.558 8.797 ( -1.139 0.000 -2.032) 2.329 8.826 ( 1.496 0.000 -2.062) 2.547 8.964 ( -1.466 0.000 -2.700) 3.072 9.685 ( -0.358 0.000 24.935) 24.938 9.715 ( -0.564 0.000 24.640) 24.647 9.750 ( 2.021 0.000 23.025) 23.114 9.880 ( -1.214 0.000 19.116) 19.154 10.051 ( 0.460 0.000 -1.993) 2.046 10.054 ( 0.669 0.000 -2.023) 2.131 10.102 ( -0.616 0.000 -0.314) 0.692 10.105 ( -0.407 0.000 -0.338) 0.529 11.014 ( 2.564 0.000 15.386) 15.598 11.223 ( -1.935 0.000 12.297) 12.449 13.921 ( 0.551 0.000 15.724) 15.734 13.922 ( 0.639 0.000 15.694) 15.707 14.041 ( 0.445 0.000 -22.884) 22.888 14.078 ( 2.197 0.000 -8.212) 8.501 14.145 ( -0.843 0.000 -24.258) 24.273 14.397 ( -4.834 0.000 -12.428) 13.335 14.517 ( 0.309 0.000 -8.373) 8.378 14.543 ( 0.972 0.000 -11.558) 11.599 19.202 ( -0.737 0.000 -2.177) 2.298 19.206 ( -0.543 0.000 -2.385) 2.446 20.363 ( 6.276 0.000 15.024) 16.282 20.866 ( -4.785 0.000 16.285) 16.973 ======================= Grid point 152 (39/54) ======================= q-point: ( 0.40 0.00 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.677 ( 3.613 0.000 7.857) 8.647 2.684 ( 3.235 0.000 7.537) 8.202 2.939 ( -1.163 0.000 8.274) 8.355 2.955 ( -3.147 0.000 8.300) 8.877 3.083 ( -1.095 0.000 5.413) 5.522 3.093 ( -1.960 0.000 5.829) 6.150 3.320 ( 3.133 0.000 6.842) 7.525 3.367 ( -0.223 0.000 10.750) 10.753 3.423 ( -1.501 0.000 3.035) 3.386 3.445 ( -2.038 0.000 6.128) 6.458 3.766 ( 1.279 0.000 -0.896) 1.562 3.773 ( 0.230 0.000 -0.182) 0.293 3.877 ( 4.548 0.000 2.293) 5.093 3.980 ( -4.837 0.000 3.268) 5.838 4.123 ( 3.487 0.000 2.011) 4.025 4.188 ( -2.029 0.000 1.168) 2.341 4.276 ( 5.537 0.000 11.242) 12.532 4.311 ( 5.817 0.000 10.045) 11.608 4.398 ( -5.236 0.000 13.154) 14.158 4.427 ( -3.806 0.000 6.735) 7.736 4.662 ( -0.499 0.000 3.651) 3.685 4.678 ( -1.522 0.000 3.022) 3.383 4.697 ( -0.077 0.000 1.429) 1.431 4.716 ( -2.290 0.000 7.231) 7.585 4.831 ( 1.009 0.000 5.293) 5.389 4.852 ( -0.725 0.000 5.872) 5.917 5.243 ( 3.977 0.000 1.750) 4.345 5.313 ( -2.437 0.000 0.461) 2.480 5.981 ( 0.589 0.000 -0.588) 0.832 5.986 ( 0.196 0.000 -0.455) 0.495 6.233 ( -0.263 0.000 -2.236) 2.251 6.239 ( -0.619 0.000 -2.099) 2.189 6.378 ( 0.072 0.000 -3.024) 3.025 6.381 ( -0.107 0.000 -2.936) 2.938 8.724 ( 1.784 0.000 -2.236) 2.860 8.764 ( -1.819 0.000 -2.133) 2.803 8.869 ( 2.418 0.000 -2.257) 3.308 8.922 ( -2.400 0.000 -2.504) 3.469 9.686 ( 0.420 0.000 25.293) 25.296 9.700 ( -0.774 0.000 25.072) 25.084 9.797 ( 2.317 0.000 21.416) 21.541 9.844 ( -2.033 0.000 20.026) 20.129 10.065 ( 0.840 0.000 -1.401) 1.633 10.072 ( 0.966 0.000 -1.482) 1.769 10.085 ( -0.933 0.000 -0.751) 1.198 10.092 ( -0.808 0.000 -0.824) 1.154 11.085 ( 3.802 0.000 14.438) 14.931 11.164 ( -3.413 0.000 13.242) 13.675 13.934 ( 0.473 0.000 15.794) 15.801 13.935 ( 0.369 0.000 15.744) 15.748 14.057 ( 1.165 0.000 -22.728) 22.758 14.088 ( -1.445 0.000 -21.009) 21.059 14.178 ( 4.236 0.000 -11.124) 11.903 14.285 ( -5.405 0.000 -10.348) 11.675 14.529 ( 0.796 0.000 -10.756) 10.785 14.545 ( -0.539 0.000 -12.172) 12.184 19.190 ( -0.245 0.000 -1.516) 1.536 19.194 ( -0.481 0.000 -1.706) 1.773 20.534 ( 9.102 0.000 14.839) 17.408 20.724 ( -8.244 0.000 15.426) 17.491 ======================= Grid point 156 (40/54) ======================= q-point: ( 0.20 0.20 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.628 ( 3.417 3.417 8.662) 9.919 2.643 ( 4.015 4.015 8.295) 10.052 2.954 ( -0.243 -0.243 8.744) 8.750 3.014 ( -1.230 -1.230 7.831) 8.021 3.101 ( -2.140 -2.140 4.826) 5.696 3.133 ( -1.631 -1.631 3.985) 4.604 3.243 ( -1.162 -1.162 6.836) 7.031 3.389 ( -0.211 -0.211 10.170) 10.174 3.437 ( -1.687 -1.687 6.198) 6.641 3.457 ( -1.447 -1.447 4.725) 5.149 3.741 ( 1.725 1.725 1.237) 2.736 3.765 ( 0.799 0.799 -2.711) 2.937 3.850 ( 3.900 3.900 3.016) 6.286 4.076 ( 1.403 1.403 2.644) 3.306 4.116 ( 0.597 0.597 6.987) 7.038 4.120 ( 1.207 1.207 3.832) 4.195 4.216 ( 3.054 3.054 11.244) 12.045 4.259 ( -0.162 -0.162 4.215) 4.221 4.468 ( -2.266 -2.266 13.625) 13.997 4.469 ( -1.169 -1.169 4.061) 4.385 4.664 ( -2.160 -2.160 1.706) 3.499 4.668 ( -1.999 -1.999 2.123) 3.536 4.702 ( -0.832 -0.832 1.960) 2.285 4.746 ( -2.216 -2.216 9.275) 9.790 4.830 ( -0.048 -0.048 5.621) 5.622 4.856 ( 0.039 0.039 5.686) 5.686 5.196 ( 3.074 3.074 3.064) 5.318 5.345 ( -0.232 -0.232 -0.178) 0.373 5.971 ( 0.359 0.359 -0.421) 0.660 5.984 ( 0.666 0.666 -0.269) 0.980 6.232 ( -0.981 -0.981 -2.185) 2.588 6.247 ( -0.685 -0.685 -2.064) 2.281 6.379 ( 0.080 0.080 -2.964) 2.966 6.384 ( 0.146 0.146 -3.070) 3.077 8.705 ( 1.123 1.123 -2.292) 2.788 8.811 ( 0.067 0.067 -1.942) 1.944 8.815 ( 0.215 0.215 -2.250) 2.270 8.948 ( -1.443 -1.443 -2.642) 3.338 9.684 ( 0.066 0.066 25.205) 25.205 9.720 ( -0.058 -0.058 24.577) 24.578 9.758 ( 1.054 1.054 22.537) 22.586 9.867 ( -1.130 -1.130 19.393) 19.458 10.053 ( 0.290 0.290 -1.430) 1.487 10.062 ( 0.647 0.647 -2.193) 2.376 10.095 ( -0.580 -0.580 -0.043) 0.821 10.103 ( -0.231 -0.231 -0.845) 0.906 11.038 ( 2.093 2.093 15.097) 15.385 11.206 ( -1.536 -1.536 12.575) 12.761 13.919 ( 0.298 0.298 15.431) 15.437 13.937 ( 0.690 0.690 16.349) 16.379 14.046 ( 0.489 0.489 -23.084) 23.094 14.103 ( 2.153 2.153 -7.857) 8.426 14.131 ( -1.066 -1.066 -24.642) 24.688 14.358 ( -3.360 -3.360 -11.472) 12.417 14.513 ( 0.007 0.007 -9.338) 9.338 14.549 ( 0.151 0.151 -11.835) 11.837 19.192 ( -0.378 -0.378 -1.802) 1.880 19.212 ( -0.028 -0.028 -1.958) 1.959 20.415 ( 4.712 4.712 14.778) 16.211 20.822 ( -4.062 -4.062 15.916) 16.921 ======================= Grid point 157 (41/54) ======================= q-point: ( 0.40 0.20 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.716 ( 3.973 3.547 7.764) 9.415 2.734 ( 3.111 4.327 7.214) 8.969 2.939 ( -0.697 0.141 8.063) 8.094 2.970 ( -2.843 1.131 7.921) 8.491 3.058 ( -1.020 -2.282 6.244) 6.726 3.073 ( -2.455 -1.765 5.739) 6.487 3.275 ( 3.494 -3.099 5.747) 7.405 3.361 ( -3.805 -2.129 6.268) 7.635 3.404 ( 0.688 -0.637 7.995) 8.050 3.431 ( -1.322 -0.957 8.623) 8.776 3.766 ( 1.019 0.021 -1.574) 1.875 3.780 ( -0.071 0.673 -3.259) 3.328 3.942 ( 4.437 4.951 3.678) 7.598 4.033 ( -4.039 4.223 4.391) 7.310 4.140 ( 2.870 1.664 2.197) 3.979 4.185 ( -0.317 -0.066 1.824) 1.852 4.286 ( 4.207 0.397 9.911) 10.774 4.312 ( 5.447 0.599 10.117) 11.506 4.395 ( -4.179 -0.451 13.356) 14.002 4.430 ( -3.252 0.458 6.625) 7.395 4.613 ( -1.481 -3.835 3.616) 5.474 4.626 ( -2.136 -4.357 4.034) 6.310 4.683 ( -0.606 -1.619 3.249) 3.680 4.691 ( -1.661 -2.290 6.295) 6.902 4.842 ( 0.828 0.834 4.378) 4.533 4.855 ( -0.322 0.358 4.778) 4.802 5.270 ( 3.366 2.169 1.796) 4.388 5.326 ( -1.752 0.917 0.871) 2.161 5.984 ( 0.716 0.358 -0.958) 1.249 5.993 ( 0.003 0.503 -0.843) 0.982 6.217 ( -0.194 -1.219 -2.557) 2.839 6.227 ( -0.935 -1.091 -2.504) 2.887 6.382 ( 0.194 0.353 -2.597) 2.628 6.385 ( -0.044 0.340 -2.664) 2.686 8.738 ( 1.848 1.228 -2.231) 3.146 8.779 ( -1.877 1.346 -2.150) 3.156 8.855 ( 2.357 -1.258 -2.281) 3.513 8.907 ( -2.352 -1.371 -2.480) 3.683 9.692 ( 0.659 0.532 25.225) 25.239 9.708 ( -0.807 0.658 24.881) 24.903 9.793 ( 1.960 -0.316 21.395) 21.487 9.835 ( -1.854 -0.869 20.210) 20.313 10.064 ( 0.668 -0.031 -0.720) 0.982 10.078 ( 0.731 0.414 -1.872) 2.051 10.080 ( -0.702 -0.328 -0.249) 0.814 10.094 ( -0.617 0.109 -1.424) 1.555 11.095 ( 3.088 0.911 14.317) 14.674 11.159 ( -2.742 -0.468 13.338) 13.625 13.931 ( 0.764 0.139 15.753) 15.772 13.943 ( -0.177 0.371 16.448) 16.453 14.063 ( 1.178 0.514 -23.257) 23.293 14.094 ( -1.647 0.289 -22.887) 22.948 14.177 ( 4.033 0.144 -9.763) 10.564 14.270 ( -4.521 -1.291 -10.068) 11.112 14.522 ( 0.800 -0.472 -10.975) 11.014 14.541 ( -0.825 -0.449 -11.941) 11.978 19.192 ( 0.368 0.355 -1.217) 1.320 19.204 ( -0.613 0.568 -1.299) 1.545 20.547 ( 7.238 1.312 14.624) 16.370 20.702 ( -6.841 -1.938 15.128) 16.715 ======================= Grid point 162 (42/54) ======================= q-point: ( 0.40 0.40 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.810 ( 4.601 4.601 7.267) 9.754 2.840 ( 4.021 4.021 6.308) 8.492 2.936 ( -0.333 -0.333 7.595) 7.609 2.980 ( -1.392 -1.392 7.024) 7.294 3.010 ( -1.129 -1.129 7.590) 7.756 3.022 ( -2.369 -2.369 6.898) 7.669 3.233 ( 0.130 0.130 4.581) 4.585 3.285 ( -3.936 -3.936 3.800) 6.740 3.404 ( 0.301 0.301 11.572) 11.580 3.414 ( -0.604 -0.604 11.106) 11.139 3.774 ( 0.658 0.658 -4.103) 4.207 3.786 ( -0.231 -0.231 -4.711) 4.722 4.045 ( 3.969 3.969 4.689) 7.313 4.090 ( 0.039 0.039 4.600) 4.600 4.190 ( 1.732 1.732 2.662) 3.618 4.202 ( 1.433 1.433 3.422) 3.977 4.299 ( 2.163 2.163 9.835) 10.300 4.358 ( 3.677 3.677 8.937) 10.340 4.366 ( -2.200 -2.200 12.986) 13.353 4.452 ( 0.471 0.471 6.515) 6.549 4.501 ( -5.067 -5.067 6.743) 9.840 4.532 ( -3.816 -3.816 4.048) 6.746 4.644 ( -1.403 -1.403 4.373) 4.802 4.645 ( -1.380 -1.380 3.771) 4.246 4.858 ( 0.560 0.560 3.709) 3.792 4.862 ( 0.154 0.154 3.814) 3.820 5.317 ( 1.853 1.853 1.881) 3.225 5.338 ( -0.079 -0.079 1.592) 1.596 5.995 ( 0.592 0.592 -1.599) 1.804 6.002 ( 0.112 0.112 -1.535) 1.543 6.195 ( -0.559 -0.559 -3.002) 3.104 6.201 ( -1.028 -1.028 -2.993) 3.327 6.390 ( 0.258 0.258 -2.136) 2.167 6.391 ( 0.139 0.139 -2.199) 2.208 8.773 ( 2.002 2.002 -2.213) 3.593 8.814 ( 0.046 0.046 -1.865) 1.866 8.823 ( 0.125 0.125 -2.663) 2.669 8.867 ( -2.207 -2.207 -2.420) 3.950 9.707 ( 0.800 0.800 24.968) 24.994 9.718 ( -0.019 -0.019 24.797) 24.797 9.792 ( 0.426 0.426 21.122) 21.130 9.811 ( -1.205 -1.205 20.665) 20.735 10.065 ( 0.209 0.209 -0.056) 0.301 10.072 ( -0.354 -0.354 0.156) 0.525 10.088 ( 0.400 0.400 -2.125) 2.199 10.094 ( -0.149 -0.149 -1.930) 1.941 11.120 ( 1.249 1.249 14.000) 14.111 11.144 ( -0.975 -0.975 13.619) 13.689 13.939 ( 0.471 0.471 16.323) 16.336 13.946 ( -0.127 -0.127 16.781) 16.782 14.076 ( 0.636 0.636 -23.803) 23.820 14.090 ( -0.617 -0.617 -24.103) 24.119 14.197 ( 1.647 1.647 -9.412) 9.696 14.236 ( -1.844 -1.844 -9.843) 10.183 14.517 ( 0.114 0.114 -11.209) 11.210 14.527 ( -0.748 -0.748 -11.568) 11.616 19.203 ( 0.583 0.583 -0.665) 1.059 19.210 ( -0.015 -0.015 -0.698) 0.698 20.589 ( 2.510 2.510 14.349) 14.781 20.648 ( -2.895 -2.895 14.560) 15.124 ======================= Grid point 175 (43/54) ======================= q-point: ( 0.00 0.00 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.696 ( -0.000 -0.000 5.126) 5.126 2.696 ( 0.000 -0.000 5.126) 5.126 3.145 ( 0.000 -0.000 8.213) 8.213 3.187 ( 0.000 -0.000 4.442) 4.442 3.198 ( 0.000 0.000 1.857) 1.857 3.198 ( 0.000 0.000 1.857) 1.857 3.395 ( 0.000 0.000 3.112) 3.112 3.556 ( 0.000 0.000 2.870) 2.870 3.580 ( 0.000 -0.000 5.213) 5.213 3.580 ( -0.000 -0.000 5.213) 5.213 3.661 ( -0.000 0.000 -0.077) 0.077 3.746 ( 0.000 -0.000 -2.366) 2.366 3.746 ( 0.000 0.000 -2.366) 2.366 4.110 ( 0.000 0.000 4.272) 4.272 4.234 ( 0.000 0.000 4.195) 4.195 4.273 ( 0.000 0.000 -1.201) 1.201 4.310 ( 0.000 -0.000 10.635) 10.635 4.310 ( 0.000 -0.000 10.635) 10.635 4.557 ( -0.000 0.000 1.645) 1.645 4.666 ( -0.000 -0.000 -2.864) 2.864 4.738 ( 0.000 0.000 -4.484) 4.484 4.744 ( -0.000 0.000 0.179) 0.179 4.744 ( -0.000 -0.000 0.179) 0.179 4.773 ( 0.000 0.000 10.912) 10.912 4.965 ( 0.000 0.000 3.721) 3.721 4.965 ( 0.000 0.000 3.721) 3.721 5.288 ( -0.000 -0.000 7.480) 7.480 5.296 ( 0.000 0.000 -4.150) 4.150 5.981 ( -0.000 0.000 1.377) 1.377 5.981 ( 0.000 0.000 1.377) 1.377 6.232 ( -0.000 0.000 -0.916) 0.916 6.235 ( -0.000 -0.000 -0.693) 0.693 6.303 ( 0.000 0.000 -4.086) 4.086 6.303 ( 0.000 0.000 -4.086) 4.086 8.640 ( -0.000 -0.000 -1.627) 1.627 8.775 ( 0.000 0.000 -1.333) 1.333 8.775 ( 0.000 0.000 -1.333) 1.333 8.933 ( 0.000 0.000 -1.818) 1.818 10.007 ( 0.000 -0.000 -1.070) 1.070 10.007 ( 0.000 0.000 -1.070) 1.070 10.098 ( 0.000 0.000 15.344) 15.344 10.117 ( 0.000 0.000 5.798) 5.798 10.117 ( 0.000 0.000 5.798) 5.798 10.138 ( 0.000 0.000 10.748) 10.748 10.138 ( 0.000 0.000 10.748) 10.748 10.187 ( 0.000 0.000 10.325) 10.325 11.266 ( 0.000 -0.000 11.480) 11.480 11.446 ( 0.000 -0.000 7.929) 7.929 13.642 ( -0.000 -0.000 -15.294) 15.294 13.740 ( 0.000 0.000 -15.772) 15.772 13.943 ( 0.000 0.000 -3.189) 3.189 14.186 ( 0.000 -0.000 -10.562) 10.562 14.188 ( 0.000 0.000 7.931) 7.931 14.188 ( 0.000 0.000 7.931) 7.931 14.441 ( 0.000 -0.000 1.819) 1.819 14.441 ( 0.000 0.000 1.819) 1.819 19.127 ( 0.000 0.000 -4.882) 4.882 19.127 ( 0.000 0.000 -4.882) 4.882 20.514 ( 0.000 0.000 7.120) 7.120 21.156 ( -0.000 -0.000 7.425) 7.425 ======================= Grid point 176 (44/54) ======================= q-point: ( 0.20 0.00 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.730 ( 2.962 0.000 4.942) 5.761 2.736 ( 3.324 0.000 5.081) 6.072 3.126 ( -1.657 0.000 6.917) 7.113 3.152 ( -2.321 0.000 4.535) 5.094 3.193 ( -0.426 0.000 3.353) 3.380 3.210 ( -0.186 0.000 2.448) 2.455 3.373 ( -0.685 0.000 3.177) 3.250 3.528 ( -2.261 0.000 2.614) 3.456 3.563 ( -0.917 0.000 7.165) 7.224 3.594 ( 0.490 0.000 4.776) 4.802 3.686 ( 2.061 0.000 -2.642) 3.351 3.746 ( 0.062 0.000 -1.866) 1.867 3.796 ( 3.852 0.000 -1.200) 4.034 4.117 ( 0.027 0.000 3.231) 3.231 4.158 ( -4.481 0.000 3.701) 5.812 4.222 ( -2.240 0.000 -0.548) 2.306 4.379 ( 4.564 0.000 9.917) 10.917 4.396 ( 5.049 0.000 9.367) 10.641 4.540 ( -1.109 0.000 1.853) 2.159 4.652 ( -1.212 0.000 -2.364) 2.657 4.692 ( -1.398 0.000 -2.788) 3.119 4.725 ( -1.905 0.000 3.645) 4.113 4.759 ( -0.643 0.000 7.876) 7.902 4.815 ( 3.304 0.000 0.511) 3.343 4.960 ( -0.509 0.000 3.471) 3.509 4.969 ( -0.282 0.000 4.741) 4.750 5.261 ( -1.832 0.000 4.770) 5.109 5.297 ( -0.092 0.000 -4.042) 4.043 5.978 ( -0.131 0.000 1.037) 1.045 5.985 ( 0.268 0.000 1.002) 1.038 6.213 ( -1.258 0.000 -1.417) 1.894 6.223 ( -0.958 0.000 -1.219) 1.550 6.309 ( 0.513 0.000 -3.344) 3.383 6.315 ( 0.724 0.000 -3.247) 3.326 8.651 ( 1.049 0.000 -1.700) 1.998 8.761 ( -1.277 0.000 -1.438) 1.923 8.791 ( 1.462 0.000 -1.292) 1.951 8.919 ( -1.292 0.000 -1.715) 2.147 10.017 ( 0.925 0.000 -0.706) 1.164 10.020 ( 1.166 0.000 -0.901) 1.473 10.099 ( 0.064 0.000 13.426) 13.426 10.107 ( -0.975 0.000 4.097) 4.212 10.115 ( -0.369 0.000 3.932) 3.949 10.133 ( -0.429 0.000 12.333) 12.341 10.138 ( 0.190 0.000 13.659) 13.660 10.181 ( -0.506 0.000 10.733) 10.745 11.286 ( 1.801 0.000 11.034) 11.180 11.432 ( -1.360 0.000 8.175) 8.287 13.649 ( 0.661 0.000 -15.073) 15.087 13.728 ( -1.042 0.000 -15.561) 15.596 13.964 ( 1.939 0.000 -3.143) 3.693 14.144 ( -2.332 0.000 -3.534) 4.234 14.213 ( 2.279 0.000 7.923) 8.245 14.228 ( 2.173 0.000 2.032) 2.976 14.418 ( -2.066 0.000 1.086) 2.334 14.420 ( -1.947 0.000 1.323) 2.354 19.127 ( 0.002 0.000 -4.490) 4.490 19.127 ( 0.010 0.000 -4.608) 4.608 20.578 ( 5.789 0.000 6.811) 8.939 21.097 ( -5.357 0.000 7.170) 8.950 ======================= Grid point 177 (45/54) ======================= q-point: ( 0.40 0.00 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.801 ( 2.842 0.000 4.512) 5.333 2.808 ( 2.432 0.000 4.708) 5.299 3.086 ( -1.555 0.000 5.970) 6.169 3.094 ( -2.426 0.000 5.384) 5.905 3.186 ( -0.070 0.000 4.678) 4.679 3.194 ( -0.801 0.000 4.038) 4.117 3.398 ( 2.693 0.000 2.049) 3.384 3.467 ( -3.372 0.000 1.853) 3.848 3.560 ( 0.732 0.000 7.183) 7.220 3.585 ( -1.171 0.000 5.527) 5.650 3.728 ( 1.509 0.000 -2.108) 2.593 3.745 ( -0.244 0.000 -1.498) 1.518 3.893 ( 5.323 0.000 -0.672) 5.365 4.019 ( -6.268 0.000 0.812) 6.321 4.156 ( 1.451 0.000 1.615) 2.171 4.185 ( -1.369 0.000 -0.892) 1.634 4.474 ( 3.235 0.000 6.676) 7.419 4.481 ( 2.116 0.000 6.749) 7.073 4.535 ( 1.564 0.000 4.833) 5.080 4.608 ( -3.411 0.000 3.496) 4.884 4.674 ( -0.356 0.000 -1.002) 1.063 4.682 ( -1.305 0.000 3.338) 3.584 4.782 ( 3.382 0.000 6.265) 7.120 4.858 ( -0.724 0.000 4.504) 4.562 4.932 ( -1.819 0.000 5.535) 5.827 4.942 ( -1.210 0.000 3.067) 3.297 5.251 ( 1.121 0.000 -1.176) 1.625 5.283 ( -1.310 0.000 -3.489) 3.727 5.979 ( 0.252 0.000 0.388) 0.463 5.986 ( -0.221 0.000 0.333) 0.400 6.195 ( -0.306 0.000 -1.551) 1.581 6.202 ( -0.868 0.000 -1.561) 1.786 6.321 ( 0.442 0.000 -2.563) 2.600 6.324 ( 0.138 0.000 -2.543) 2.547 8.683 ( 1.834 0.000 -1.763) 2.544 8.725 ( -1.971 0.000 -1.649) 2.570 8.832 ( 2.261 0.000 -1.304) 2.610 8.881 ( -2.159 0.000 -1.483) 2.619 10.044 ( 1.531 0.000 0.309) 1.562 10.052 ( 1.722 0.000 -0.439) 1.777 10.078 ( -1.577 0.000 1.865) 2.443 10.087 ( -1.346 0.000 1.085) 1.728 10.112 ( 0.333 0.000 14.137) 14.141 10.122 ( -0.554 0.000 14.159) 14.169 10.149 ( 0.750 0.000 13.487) 13.508 10.167 ( -0.815 0.000 11.895) 11.923 11.336 ( 2.644 0.000 9.984) 10.328 11.391 ( -2.375 0.000 8.900) 9.211 13.669 ( 1.256 0.000 -14.842) 14.895 13.700 ( -1.489 0.000 -15.089) 15.162 14.019 ( 3.054 0.000 -3.255) 4.463 14.086 ( -3.038 0.000 -3.636) 4.738 14.275 ( 3.109 0.000 9.953) 10.427 14.280 ( 2.575 0.000 7.022) 7.479 14.362 ( -2.768 0.000 -2.728) 3.886 14.364 ( -2.904 0.000 -1.770) 3.401 19.127 ( 0.009 0.000 -3.976) 3.976 19.127 ( -0.000 0.000 -4.091) 4.091 20.743 ( 9.124 0.000 6.455) 11.177 20.941 ( -8.860 0.000 6.659) 11.083 ======================= Grid point 181 (46/54) ======================= q-point: ( 0.20 0.20 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.766 ( 3.080 3.080 4.980) 6.617 2.776 ( 3.462 3.462 4.831) 6.878 3.110 ( -1.273 -1.273 6.035) 6.298 3.151 ( -0.782 -0.782 5.777) 5.882 3.181 ( -0.830 -0.830 3.098) 3.313 3.202 ( -0.821 -0.821 3.104) 3.314 3.342 ( -1.541 -1.541 3.402) 4.040 3.499 ( -2.680 -2.680 2.204) 4.384 3.568 ( 0.333 0.333 6.896) 6.912 3.608 ( 0.684 0.684 7.227) 7.291 3.670 ( -0.222 -0.222 -5.466) 5.475 3.754 ( -0.351 -0.351 0.022) 0.497 3.846 ( 4.466 4.466 -2.550) 6.811 4.128 ( 0.625 0.625 2.673) 2.816 4.175 ( -0.115 -0.115 1.669) 1.677 4.184 ( -1.659 -1.659 -0.088) 2.347 4.397 ( 2.001 2.001 8.764) 9.209 4.434 ( 2.848 2.848 9.555) 10.369 4.529 ( -0.576 -0.576 2.144) 2.294 4.641 ( -0.954 -0.954 -1.752) 2.211 4.665 ( -1.273 -1.273 -1.432) 2.300 4.726 ( -1.756 -1.756 11.391) 11.658 4.747 ( -0.140 -0.140 0.920) 0.941 4.836 ( 1.595 1.595 1.417) 2.664 4.947 ( -0.751 -0.751 3.232) 3.402 4.964 ( -1.446 -1.446 6.042) 6.379 5.251 ( -0.279 -0.279 2.035) 2.073 5.303 ( 0.294 0.294 -3.981) 4.003 5.974 ( -0.205 -0.205 0.702) 0.759 5.988 ( 0.088 0.088 0.565) 0.578 6.193 ( -1.447 -1.447 -1.802) 2.726 6.207 ( -1.306 -1.306 -1.816) 2.590 6.323 ( 0.833 0.833 -2.907) 3.136 6.325 ( 0.871 0.871 -2.184) 2.507 8.664 ( 1.116 1.116 -1.738) 2.347 8.776 ( 0.037 0.037 -1.495) 1.495 8.778 ( 0.109 0.109 -1.282) 1.292 8.905 ( -1.306 -1.306 -1.635) 2.467 10.025 ( 0.733 0.733 -1.013) 1.449 10.031 ( 0.965 0.965 -0.136) 1.372 10.097 ( -0.255 -0.255 9.203) 9.210 10.100 ( -0.813 -0.813 1.261) 1.706 10.114 ( 0.037 0.037 8.249) 8.249 10.133 ( -0.098 -0.098 14.529) 14.530 10.136 ( -0.001 -0.001 13.370) 13.370 10.176 ( -0.471 -0.471 11.054) 11.074 11.303 ( 1.457 1.457 10.661) 10.859 11.420 ( -1.089 -1.089 8.358) 8.498 13.655 ( 0.614 0.614 -14.902) 14.928 13.720 ( -0.724 -0.724 -15.409) 15.443 13.984 ( 1.793 1.793 -3.077) 3.988 14.131 ( -1.209 -1.209 -3.698) 4.074 14.235 ( 0.914 0.914 3.134) 3.390 14.236 ( 1.835 1.835 8.212) 8.612 14.387 ( -2.224 -2.224 0.287) 3.158 14.410 ( -1.364 -1.364 0.882) 2.121 19.123 ( 0.216 0.216 -4.209) 4.220 19.141 ( 0.554 0.554 -4.284) 4.355 20.625 ( 4.316 4.316 6.557) 8.958 21.046 ( -4.608 -4.608 6.921) 9.506 ======================= Grid point 182 (47/54) ======================= q-point: ( 0.40 0.20 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.841 ( 3.143 3.465 4.605) 6.565 2.852 ( 2.520 3.867 4.448) 6.410 3.081 ( -0.819 -0.279 5.698) 5.764 3.107 ( -2.798 0.772 5.403) 6.134 3.170 ( -0.131 -1.389 4.781) 4.980 3.179 ( -0.950 -1.287 4.542) 4.816 3.353 ( 2.499 -3.246 2.554) 4.828 3.426 ( -3.834 -3.324 2.093) 5.489 3.580 ( 0.897 1.264 6.489) 6.672 3.602 ( -1.014 1.248 6.085) 6.294 3.691 ( 1.772 -2.152 -3.255) 4.285 3.730 ( -1.696 -1.641 -1.270) 2.680 3.957 ( 5.562 4.963 -1.611) 7.626 4.072 ( -5.003 3.613 -0.134) 6.173 4.171 ( 1.274 1.486 1.183) 2.287 4.190 ( -0.239 0.684 -0.634) 0.963 4.459 ( 2.627 -0.841 5.673) 6.308 4.474 ( 0.638 -0.653 4.400) 4.494 4.543 ( 2.119 1.008 5.979) 6.423 4.606 ( -2.745 -0.182 2.965) 4.044 4.658 ( 0.531 -1.450 2.257) 2.735 4.678 ( -1.686 -0.670 6.886) 7.121 4.764 ( 2.383 -1.717 5.028) 5.823 4.842 ( -2.787 -1.867 6.331) 7.165 4.917 ( -0.810 -0.956 3.962) 4.156 4.930 ( -0.927 -0.740 2.640) 2.894 5.268 ( 1.600 1.479 -2.127) 3.045 5.298 ( -0.893 1.142 -3.605) 3.885 5.975 ( 0.321 -0.281 0.019) 0.427 5.985 ( -0.421 -0.180 -0.111) 0.471 6.170 ( -0.387 -1.775 -2.039) 2.731 6.179 ( -1.077 -1.756 -2.138) 2.969 6.338 ( 0.486 1.189 -1.920) 2.310 6.340 ( 0.320 1.114 -1.684) 2.044 8.697 ( 1.914 1.258 -1.741) 2.876 8.740 ( -2.024 1.378 -1.600) 2.925 8.818 ( 2.253 -1.328 -1.353) 2.944 8.866 ( -2.170 -1.330 -1.464) 2.936 10.047 ( 1.254 0.247 -0.537) 1.386 10.057 ( 1.369 0.435 0.624) 1.566 10.075 ( -1.337 -0.314 0.412) 1.434 10.084 ( -1.013 -0.217 2.196) 2.428 10.117 ( 0.298 0.390 13.756) 13.765 10.125 ( -0.461 0.287 14.500) 14.510 10.146 ( 0.723 -0.298 13.455) 13.477 10.162 ( -0.771 -0.380 12.016) 12.047 11.343 ( 2.136 0.610 9.791) 10.040 11.387 ( -1.911 -0.356 8.918) 9.127 13.674 ( 1.093 0.400 -14.731) 14.777 13.699 ( -1.174 -0.086 -14.984) 15.030 14.034 ( 2.742 1.331 -3.172) 4.399 14.092 ( -2.433 0.396 -3.608) 4.369 14.265 ( 1.990 -0.526 6.971) 7.269 14.285 ( 1.904 0.108 12.291) 12.438 14.336 ( -1.727 -1.472 -5.606) 6.047 14.365 ( -2.621 -0.569 -1.125) 2.908 19.134 ( 0.670 0.882 -3.745) 3.905 19.145 ( -0.212 1.104 -3.780) 3.944 20.752 ( 7.241 0.948 6.244) 9.608 20.914 ( -7.405 -2.402 6.429) 10.096 ======================= Grid point 187 (48/54) ======================= q-point: ( 0.40 0.40 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.928 ( 3.938 3.938 4.414) 7.106 2.945 ( 3.443 3.443 3.979) 6.289 3.069 ( -0.506 -0.506 5.436) 5.483 3.102 ( -2.081 -2.081 4.922) 5.735 3.145 ( -0.373 -0.373 5.546) 5.571 3.151 ( -0.783 -0.783 5.628) 5.735 3.305 ( -0.309 -0.309 2.658) 2.694 3.347 ( -3.575 -3.575 2.391) 5.593 3.605 ( 1.184 1.184 6.104) 6.330 3.624 ( 0.124 0.124 9.079) 9.080 3.659 ( -0.121 -0.121 -6.375) 6.378 3.689 ( -2.050 -2.050 -2.555) 3.864 4.059 ( 3.870 3.870 -2.013) 5.831 4.108 ( -0.593 -0.593 -1.522) 1.737 4.211 ( 1.845 1.845 -0.247) 2.620 4.222 ( 1.293 1.293 -0.965) 2.068 4.459 ( 0.797 0.797 3.051) 3.252 4.466 ( 0.020 0.020 1.607) 1.607 4.571 ( 1.114 1.114 5.421) 5.646 4.595 ( -1.025 -1.025 2.945) 3.282 4.629 ( -0.391 -0.391 10.217) 10.232 4.649 ( -1.712 -1.712 12.431) 12.664 4.733 ( -0.302 -0.302 4.023) 4.046 4.773 ( -3.707 -3.707 7.543) 9.186 4.911 ( 0.245 0.245 1.738) 1.773 4.919 ( -0.385 -0.385 1.860) 1.938 5.303 ( 1.445 1.445 -3.257) 3.845 5.317 ( 0.251 0.251 -3.651) 3.668 5.972 ( 0.120 0.120 -0.710) 0.730 5.979 ( -0.352 -0.352 -0.816) 0.956 6.139 ( -0.785 -0.785 -2.374) 2.621 6.144 ( -1.176 -1.176 -2.466) 2.974 6.358 ( 0.585 0.585 -1.129) 1.400 6.359 ( 0.509 0.509 -0.981) 1.216 8.733 ( 2.074 2.074 -1.661) 3.371 8.777 ( 0.009 0.009 -1.794) 1.794 8.782 ( 0.074 0.074 -1.199) 1.203 8.828 ( -2.170 -2.170 -1.437) 3.389 10.054 ( 0.462 0.462 -1.051) 1.238 10.066 ( -0.546 -0.546 -0.849) 1.147 10.069 ( 0.564 0.564 1.531) 1.726 10.079 ( -0.341 -0.341 2.182) 2.235 10.125 ( 0.375 0.375 14.404) 14.414 10.131 ( -0.014 -0.014 15.570) 15.570 10.141 ( 0.173 0.173 12.295) 12.297 10.152 ( -0.580 -0.580 12.218) 12.246 11.359 ( 0.848 0.848 9.378) 9.454 11.376 ( -0.690 -0.690 9.046) 9.099 13.685 ( 0.543 0.543 -14.572) 14.592 13.695 ( -0.350 -0.350 -14.699) 14.707 14.069 ( 1.631 1.631 -3.240) 3.977 14.093 ( -0.498 -0.498 -3.541) 3.610 14.261 ( 0.295 0.295 7.572) 7.584 14.277 ( -0.942 -0.942 12.635) 12.705 14.321 ( 0.398 0.398 -5.927) 5.954 14.343 ( -1.336 -1.336 -1.567) 2.454 19.156 ( 0.897 0.897 -3.306) 3.540 19.163 ( 0.342 0.342 -3.322) 3.357 20.787 ( 2.372 2.372 5.927) 6.810 20.850 ( -3.283 -3.283 6.012) 7.596 ======================= Grid point 200 (49/54) ======================= q-point: ( 0.00 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.763 ( 0.000 0.000 1.541) 1.541 2.763 ( 0.000 0.000 1.541) 1.541 3.224 ( 0.000 0.000 0.738) 0.738 3.224 ( 0.000 0.000 0.738) 0.738 3.246 ( -0.000 -0.000 1.456) 1.456 3.270 ( 0.000 0.000 3.559) 3.559 3.438 ( -0.000 -0.000 1.042) 1.042 3.602 ( 0.000 0.000 1.351) 1.351 3.615 ( 0.000 0.000 -0.728) 0.728 3.615 ( 0.000 -0.000 -0.728) 0.728 3.646 ( 0.000 0.000 -0.859) 0.859 3.734 ( 0.000 0.000 0.894) 0.894 3.734 ( 0.000 0.000 0.894) 0.894 4.192 ( 0.000 0.000 2.985) 2.985 4.245 ( 0.000 0.000 -1.041) 1.041 4.293 ( 0.000 0.000 1.527) 1.527 4.504 ( 0.000 0.000 7.146) 7.146 4.504 ( 0.000 0.000 7.146) 7.146 4.577 ( -0.000 0.000 0.423) 0.423 4.624 ( 0.000 0.000 -1.125) 1.125 4.646 ( 0.000 0.000 -3.343) 3.343 4.711 ( 0.000 0.000 -2.840) 2.840 4.711 ( -0.000 0.000 -2.840) 2.840 4.963 ( 0.000 0.000 7.086) 7.086 5.014 ( -0.000 0.000 1.163) 1.163 5.014 ( 0.000 0.000 1.163) 1.163 5.194 ( -0.000 -0.000 -5.030) 5.030 5.393 ( 0.000 0.000 2.641) 2.641 6.014 ( 0.000 0.000 1.459) 1.459 6.014 ( 0.000 0.000 1.459) 1.459 6.220 ( 0.000 0.000 -0.286) 0.286 6.226 ( 0.000 0.000 -0.204) 0.204 6.228 ( 0.000 0.000 -2.591) 2.591 6.228 ( 0.000 -0.000 -2.591) 2.591 8.617 ( 0.000 0.000 -0.593) 0.593 8.757 ( 0.000 0.000 -0.469) 0.469 8.757 ( 0.000 0.000 -0.469) 0.469 8.908 ( 0.000 0.000 -0.622) 0.622 9.992 ( 0.000 0.000 -0.364) 0.364 9.992 ( 0.000 0.000 -0.364) 0.364 10.147 ( -0.000 0.000 0.741) 0.741 10.147 ( 0.000 0.000 0.741) 0.741 10.308 ( 0.000 0.000 5.268) 5.268 10.321 ( -0.000 -0.000 3.189) 3.189 10.342 ( 0.000 0.000 5.256) 5.256 10.342 ( 0.000 0.000 5.256) 5.256 11.431 ( 0.000 0.000 4.340) 4.340 11.558 ( -0.000 -0.000 2.878) 2.878 13.430 ( 0.000 0.000 -5.321) 5.321 13.524 ( 0.000 0.000 -5.371) 5.371 13.906 ( 0.000 0.000 -0.735) 0.735 14.041 ( -0.000 0.000 -3.630) 3.630 14.229 ( -0.000 -0.000 -0.446) 0.446 14.229 ( 0.000 0.000 -0.446) 0.446 14.550 ( 0.000 0.000 4.650) 4.650 14.550 ( 0.000 0.000 4.650) 4.650 19.046 ( 0.000 0.000 -2.386) 2.386 19.046 ( 0.000 0.000 -2.386) 2.386 20.602 ( -0.000 -0.000 1.931) 1.931 21.245 ( 0.000 0.000 1.939) 1.939 ======================= Grid point 201 (50/54) ======================= q-point: ( 0.20 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( 2.804 0.000 1.526) 3.193 2.803 ( 3.387 0.000 1.622) 3.755 3.206 ( -1.532 0.000 1.479) 2.129 3.210 ( -1.474 0.000 1.340) 1.992 3.248 ( 0.202 0.000 1.163) 1.180 3.269 ( -0.166 0.000 2.965) 2.970 3.416 ( -1.122 0.000 1.051) 1.537 3.567 ( -2.894 0.000 1.140) 3.110 3.614 ( -0.122 0.000 -1.221) 1.227 3.624 ( 0.210 0.000 -1.823) 1.835 3.680 ( 3.198 0.000 3.431) 4.691 3.752 ( 1.128 0.000 1.424) 1.816 3.760 ( 2.462 0.000 -2.014) 3.181 4.175 ( -3.625 0.000 1.801) 4.047 4.199 ( -2.730 0.000 -0.953) 2.891 4.218 ( -3.635 0.000 1.949) 4.125 4.533 ( -0.316 0.000 3.223) 3.239 4.573 ( 1.409 0.000 2.523) 2.890 4.574 ( 3.316 0.000 6.937) 7.688 4.616 ( 0.265 0.000 -0.470) 0.539 4.627 ( 1.204 0.000 -2.578) 2.845 4.703 ( -0.017 0.000 -3.394) 3.394 4.802 ( 5.352 0.000 -1.230) 5.491 4.948 ( -1.135 0.000 7.489) 7.574 5.005 ( -0.862 0.000 0.929) 1.267 5.030 ( 1.411 0.000 1.418) 2.000 5.194 ( -0.200 0.000 -5.193) 5.197 5.330 ( -5.548 0.000 1.775) 5.825 6.004 ( -0.782 0.000 1.109) 1.357 6.008 ( -0.554 0.000 0.940) 1.091 6.189 ( -1.263 0.000 -0.852) 1.523 6.197 ( -1.258 0.000 -1.207) 1.743 6.259 ( 1.366 0.000 -1.254) 1.855 6.262 ( 1.536 0.000 -1.498) 2.146 8.627 ( 0.939 0.000 -0.646) 1.140 8.740 ( -1.439 0.000 -0.530) 1.533 8.774 ( 1.528 0.000 -0.431) 1.588 8.896 ( -1.145 0.000 -0.572) 1.280 10.006 ( 1.295 0.000 -0.261) 1.321 10.008 ( 1.433 0.000 -0.282) 1.461 10.131 ( -1.407 0.000 0.634) 1.543 10.133 ( -1.276 0.000 0.605) 1.412 10.307 ( -0.096 0.000 5.000) 5.001 10.316 ( -0.365 0.000 3.503) 3.522 10.344 ( 0.171 0.000 5.330) 5.333 10.346 ( 0.211 0.000 5.148) 5.152 11.444 ( 1.164 0.000 4.123) 4.284 11.546 ( -1.041 0.000 2.962) 3.140 13.441 ( 0.938 0.000 -5.211) 5.294 13.515 ( -0.793 0.000 -5.299) 5.358 13.928 ( 1.926 0.000 -0.729) 2.059 14.041 ( -0.154 0.000 -3.008) 3.012 14.227 ( -0.035 0.000 -1.081) 1.082 14.236 ( 0.535 0.000 -1.050) 1.178 14.536 ( -1.179 0.000 5.014) 5.151 14.539 ( -0.972 0.000 4.963) 5.057 19.050 ( 0.345 0.000 -2.281) 2.307 19.052 ( 0.430 0.000 -2.243) 2.283 20.661 ( 5.438 0.000 1.807) 5.731 21.183 ( -5.657 0.000 1.850) 5.952 ======================= Grid point 202 (51/54) ======================= q-point: ( 0.40 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.862 ( 2.770 0.000 1.515) 3.157 2.873 ( 2.117 0.000 1.663) 2.692 3.169 ( -1.641 0.000 1.885) 2.499 3.170 ( -1.493 0.000 2.128) 2.599 3.254 ( 0.340 0.000 1.728) 1.761 3.262 ( -0.413 0.000 2.366) 2.402 3.424 ( 2.056 0.000 0.616) 2.147 3.492 ( -3.845 0.000 0.611) 3.894 3.615 ( 0.267 0.000 -1.054) 1.087 3.623 ( -0.331 0.000 -0.533) 0.627 3.739 ( 1.760 0.000 3.012) 3.488 3.761 ( -0.351 0.000 1.873) 1.906 3.857 ( 6.809 0.000 -2.291) 7.184 4.024 ( -8.252 0.000 -0.082) 8.253 4.169 ( 0.045 0.000 -0.529) 0.531 4.186 ( -1.119 0.000 1.029) 1.520 4.532 ( 1.105 0.000 0.577) 1.246 4.567 ( -1.666 0.000 1.287) 2.105 4.595 ( 0.709 0.000 0.379) 0.804 4.617 ( -1.294 0.000 0.772) 1.506 4.695 ( 3.841 0.000 2.424) 4.542 4.740 ( 0.825 0.000 1.107) 1.381 4.900 ( 3.565 0.000 0.511) 3.602 4.942 ( 0.425 0.000 6.267) 6.281 4.989 ( 0.947 0.000 2.798) 2.954 5.053 ( -0.754 0.000 5.341) 5.394 5.180 ( -1.014 0.000 -5.920) 6.007 5.198 ( -4.761 0.000 -3.485) 5.900 5.991 ( -0.304 0.000 0.488) 0.575 5.994 ( -0.577 0.000 0.328) 0.664 6.173 ( -0.291 0.000 -0.566) 0.637 6.176 ( -0.619 0.000 -0.797) 1.009 6.282 ( 0.677 0.000 -1.071) 1.267 6.284 ( 0.466 0.000 -1.160) 1.250 8.657 ( 1.835 0.000 -0.698) 1.963 8.701 ( -2.128 0.000 -0.646) 2.224 8.815 ( 2.211 0.000 -0.406) 2.248 8.861 ( -1.991 0.000 -0.469) 2.046 10.044 ( 2.140 0.000 0.012) 2.140 10.048 ( 2.219 0.000 -0.051) 2.219 10.092 ( -2.208 0.000 0.354) 2.236 10.096 ( -2.120 0.000 0.283) 2.139 10.306 ( 0.043 0.000 4.467) 4.467 10.309 ( -0.273 0.000 3.946) 3.956 10.348 ( 0.120 0.000 5.355) 5.357 10.349 ( 0.061 0.000 5.236) 5.237 11.477 ( 1.814 0.000 3.653) 4.079 11.516 ( -1.739 0.000 3.223) 3.662 13.466 ( 1.297 0.000 -5.085) 5.247 13.493 ( -1.214 0.000 -5.148) 5.289 13.979 ( 2.585 0.000 -0.855) 2.723 14.025 ( -1.498 0.000 -1.619) 2.206 14.233 ( 0.555 0.000 -2.382) 2.445 14.242 ( -0.108 0.000 -2.329) 2.331 14.513 ( -0.606 0.000 5.754) 5.785 14.517 ( -0.846 0.000 5.657) 5.720 19.058 ( 0.283 0.000 -2.085) 2.104 19.059 ( 0.180 0.000 -2.046) 2.054 20.820 ( 9.017 0.000 1.640) 9.165 21.020 ( -9.137 0.000 1.679) 9.290 ======================= Grid point 206 (52/54) ======================= q-point: ( 0.20 0.20 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.832 ( 3.064 3.064 1.628) 4.628 2.840 ( 3.334 3.334 1.542) 4.961 3.186 ( -1.173 -1.173 1.750) 2.411 3.226 ( 0.021 0.021 1.197) 1.197 3.233 ( -0.807 -0.807 1.794) 2.126 3.265 ( -0.421 -0.421 2.600) 2.667 3.388 ( -1.654 -1.654 1.149) 2.606 3.533 ( -2.960 -2.960 1.026) 4.310 3.577 ( -0.917 -0.917 -2.869) 3.149 3.649 ( -0.757 -0.757 1.245) 1.642 3.720 ( 2.919 2.919 3.625) 5.494 3.760 ( 0.455 0.455 0.621) 0.895 3.785 ( 3.349 3.349 -2.744) 5.474 4.151 ( -2.552 -2.552 -0.619) 3.662 4.193 ( -0.208 -0.208 1.537) 1.565 4.194 ( -1.812 -1.812 0.382) 2.590 4.521 ( -1.264 -1.264 2.064) 2.730 4.528 ( -1.695 -1.695 0.485) 2.446 4.614 ( 0.877 0.877 1.634) 2.051 4.629 ( 2.144 2.144 4.405) 5.348 4.654 ( 3.012 3.012 1.190) 4.423 4.727 ( 0.671 0.671 -2.889) 3.041 4.832 ( 2.965 2.965 -0.455) 4.218 4.936 ( -0.960 -0.960 7.625) 7.745 4.989 ( -1.055 -1.055 1.033) 1.814 5.047 ( 1.170 1.170 2.009) 2.602 5.197 ( 0.128 0.128 -5.371) 5.374 5.276 ( -4.627 -4.627 0.465) 6.561 5.994 ( -0.803 -0.803 0.888) 1.442 6.001 ( -0.669 -0.669 0.495) 1.067 6.156 ( -1.561 -1.561 -1.468) 2.651 6.182 ( -1.751 -1.751 -0.604) 2.549 6.275 ( 1.816 1.816 -1.425) 2.937 6.296 ( 1.566 1.566 -0.711) 2.326 8.638 ( 1.063 1.063 -0.675) 1.648 8.755 ( -0.063 -0.063 -0.528) 0.535 8.760 ( 0.141 0.141 -0.447) 0.490 8.883 ( -1.196 -1.196 -0.535) 1.774 10.011 ( 0.768 0.768 -0.334) 1.136 10.027 ( 1.452 1.452 -0.060) 2.054 10.112 ( -1.423 -1.423 0.371) 2.046 10.129 ( -0.729 -0.729 0.674) 1.232 10.306 ( -0.049 -0.049 4.730) 4.731 10.315 ( -0.171 -0.171 3.714) 3.722 10.343 ( 0.038 0.038 5.289) 5.289 10.349 ( 0.107 0.107 5.249) 5.251 11.454 ( 0.927 0.927 3.943) 4.155 11.537 ( -0.854 -0.854 3.021) 3.254 13.451 ( 0.862 0.862 -5.103) 5.246 13.510 ( -0.489 -0.489 -5.224) 5.270 13.948 ( 1.800 1.800 -0.730) 2.648 14.044 ( 0.130 0.130 -2.552) 2.559 14.225 ( -0.297 -0.297 -1.365) 1.428 14.233 ( -0.173 -0.173 -1.715) 1.733 14.522 ( -0.930 -0.930 5.434) 5.591 14.533 ( -0.681 -0.681 5.090) 5.180 19.052 ( 0.572 0.572 -2.136) 2.284 19.069 ( 0.903 0.903 -2.159) 2.509 20.704 ( 4.017 4.017 1.702) 5.930 21.129 ( -4.904 -4.904 1.761) 7.155 ======================= Grid point 207 (53/54) ======================= q-point: ( 0.40 0.20 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.904 ( 2.891 3.550 1.566) 4.838 2.913 ( 2.359 3.562 1.560) 4.548 3.161 ( -0.655 -0.334 2.077) 2.204 3.184 ( -2.414 0.678 1.997) 3.205 3.240 ( 0.466 -1.110 1.916) 2.262 3.253 ( -0.671 -0.842 2.337) 2.573 3.388 ( 1.927 -2.819 0.867) 3.523 3.456 ( -3.923 -3.052 0.784) 5.032 3.579 ( 1.061 -1.908 -2.603) 3.397 3.615 ( -2.017 -1.580 -1.017) 2.757 3.752 ( 0.715 0.825 3.811) 3.965 3.763 ( -0.235 0.182 2.653) 2.670 3.908 ( 7.027 4.352 -2.385) 8.603 4.054 ( -6.250 2.005 -0.943) 6.631 4.174 ( 0.345 0.536 -0.640) 0.903 4.189 ( -0.639 0.208 0.475) 0.823 4.501 ( -0.046 -1.855 0.074) 1.857 4.510 ( -0.619 -2.720 0.270) 2.803 4.624 ( 0.666 1.043 0.594) 1.373 4.647 ( -0.992 1.261 2.781) 3.210 4.722 ( 2.896 2.209 2.659) 4.509 4.755 ( 0.863 1.311 1.068) 1.898 4.900 ( 2.977 0.082 1.551) 3.358 4.933 ( 0.972 -0.928 6.841) 6.972 4.968 ( -0.076 -1.542 1.787) 2.361 5.042 ( -3.257 -1.772 7.384) 8.263 5.185 ( -1.727 -0.490 -5.848) 6.117 5.191 ( -0.851 0.797 -5.991) 6.103 5.980 ( -0.284 -0.845 0.297) 0.939 5.985 ( -0.662 -0.815 0.060) 1.052 6.136 ( -0.189 -2.165 -1.100) 2.436 6.148 ( -1.191 -2.192 -0.812) 2.624 6.309 ( 1.092 2.003 -0.787) 2.413 6.317 ( 0.338 1.931 -0.561) 2.039 8.671 ( 1.964 1.300 -0.685) 2.453 8.717 ( -2.188 1.456 -0.611) 2.698 8.800 ( 2.248 -1.402 -0.434) 2.684 8.847 ( -2.059 -1.312 -0.463) 2.485 10.037 ( 1.626 -0.102 -0.217) 1.643 10.064 ( 1.898 0.984 0.231) 2.151 10.076 ( -1.863 -0.937 0.047) 2.086 10.103 ( -1.618 0.156 0.513) 1.705 10.306 ( 0.098 0.044 4.342) 4.344 10.310 ( -0.241 0.043 4.024) 4.032 10.346 ( 0.174 -0.106 5.313) 5.317 10.349 ( -0.077 -0.046 5.305) 5.306 11.481 ( 1.459 0.335 3.557) 3.859 11.512 ( -1.415 -0.343 3.215) 3.530 13.473 ( 1.117 0.622 -4.981) 5.142 13.495 ( -0.889 0.138 -5.057) 5.137 13.996 ( 2.371 1.458 -0.823) 2.903 14.036 ( -1.129 0.857 -1.439) 2.020 14.220 ( 0.095 -1.024 -2.432) 2.640 14.228 ( -0.399 -1.285 -2.588) 2.916 14.507 ( -0.212 -0.356 5.901) 5.916 14.515 ( -0.816 -0.262 5.632) 5.697 19.070 ( 0.867 1.206 -1.958) 2.458 19.080 ( 0.025 1.421 -1.967) 2.427 20.826 ( 7.142 0.692 1.554) 7.342 20.990 ( -7.671 -2.677 1.593) 8.279 ======================= Grid point 212 (54/54) ======================= q-point: ( 0.40 0.40 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 2.54e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.989 ( 3.592 3.592 1.534) 5.306 2.999 ( 3.196 3.196 1.363) 4.720 3.150 ( -0.448 -0.448 2.237) 2.325 3.175 ( -1.937 -1.937 2.099) 3.451 3.225 ( 0.133 0.133 2.117) 2.126 3.236 ( -0.599 -0.599 2.361) 2.509 3.342 ( -0.421 -0.421 0.968) 1.137 3.381 ( -3.403 -3.403 0.898) 4.895 3.554 ( -0.205 -0.205 -3.189) 3.203 3.573 ( -1.799 -1.799 -2.644) 3.669 3.764 ( 0.235 0.235 4.110) 4.124 3.766 ( 0.011 0.011 3.688) 3.688 4.010 ( 4.433 4.433 -1.948) 6.565 4.071 ( -0.983 -0.983 -1.357) 1.943 4.188 ( 0.633 0.633 -1.532) 1.774 4.194 ( 0.146 0.146 -0.869) 0.893 4.474 ( -0.566 -0.566 -0.029) 0.801 4.475 ( -0.604 -0.604 -0.007) 0.855 4.638 ( 0.508 0.508 1.210) 1.407 4.652 ( -0.568 -0.568 2.040) 2.193 4.774 ( 2.209 2.209 3.341) 4.574 4.791 ( 1.365 1.365 1.558) 2.481 4.895 ( 0.073 0.073 9.041) 9.041 4.921 ( 0.203 0.203 2.982) 2.996 4.942 ( -0.828 -0.828 0.554) 1.295 4.966 ( -4.399 -4.399 7.535) 9.771 5.193 ( 0.927 0.927 -6.781) 6.907 5.204 ( 0.135 0.135 -6.307) 6.310 5.964 ( -0.415 -0.415 -0.162) 0.608 5.967 ( -0.644 -0.644 -0.300) 0.959 6.103 ( -0.741 -0.741 -1.039) 1.475 6.108 ( -1.202 -1.202 -0.932) 1.938 6.343 ( 1.002 1.002 -0.356) 1.460 6.347 ( 0.686 0.686 -0.276) 1.008 8.709 ( 2.166 2.166 -0.637) 3.128 8.752 ( -0.062 -0.062 -0.642) 0.648 8.766 ( 0.094 0.094 -0.411) 0.432 8.809 ( -2.171 -2.171 -0.461) 3.105 10.041 ( 0.471 0.471 -0.289) 0.726 10.056 ( -0.859 -0.859 -0.191) 1.230 10.085 ( 0.898 0.898 0.453) 1.349 10.100 ( -0.448 -0.448 0.563) 0.848 10.308 ( 0.108 0.108 4.195) 4.197 10.310 ( -0.060 -0.060 4.096) 4.096 10.345 ( 0.032 0.032 5.331) 5.332 10.347 ( -0.120 -0.120 5.330) 5.333 11.490 ( 0.546 0.546 3.366) 3.454 11.502 ( -0.551 -0.551 3.240) 3.332 13.488 ( 0.623 0.623 -4.838) 4.918 13.496 ( -0.129 -0.129 -4.882) 4.885 14.032 ( 1.626 1.626 -0.727) 2.412 14.050 ( 0.112 0.112 -0.918) 0.932 14.198 ( -0.780 -0.780 -2.796) 3.006 14.199 ( -0.953 -0.953 -3.016) 3.303 14.503 ( -0.020 -0.020 5.951) 5.951 14.507 ( -0.386 -0.386 5.793) 5.819 19.098 ( 1.092 1.092 -1.789) 2.363 19.105 ( 0.557 0.557 -1.794) 1.959 20.856 ( 2.242 2.242 1.419) 3.474 20.920 ( -3.496 -3.496 1.439) 5.149 =================== 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 3/25500 10.0 1998.060 1998.060 2080.386 -0.000 -0.000 0.000 3/25500 20.0 261.605 261.605 377.301 -0.000 -0.000 0.000 3/25500 30.0 99.490 99.490 212.542 0.000 -0.000 0.000 3/25500 40.0 54.732 54.732 148.145 0.000 -0.000 0.000 3/25500 50.0 35.636 35.636 110.310 0.000 -0.000 0.000 3/25500 60.0 25.594 25.594 86.454 0.000 -0.000 0.000 3/25500 70.0 19.596 19.596 70.579 0.000 -0.000 0.000 3/25500 80.0 15.694 15.694 59.440 0.000 -0.000 0.000 3/25500 90.0 12.992 12.992 51.252 0.000 -0.000 0.000 3/25500 100.0 11.031 11.031 44.992 0.000 -0.000 0.000 3/25500 110.0 9.553 9.553 40.053 0.000 -0.000 0.000 3/25500 120.0 8.404 8.404 36.056 0.000 -0.000 0.000 3/25500 130.0 7.489 7.489 32.757 0.000 -0.000 0.000 3/25500 140.0 6.746 6.746 29.992 0.000 -0.000 0.000 3/25500 150.0 6.131 6.131 27.642 0.000 -0.000 0.000 3/25500 160.0 5.615 5.615 25.625 0.000 -0.000 0.000 3/25500 170.0 5.177 5.177 23.876 0.000 -0.000 0.000 3/25500 180.0 4.801 4.801 22.347 0.000 -0.000 0.000 3/25500 190.0 4.474 4.474 21.001 0.000 -0.000 0.000 3/25500 200.0 4.189 4.189 19.808 0.000 -0.000 0.000 3/25500 210.0 3.938 3.938 18.743 0.000 -0.000 0.000 3/25500 220.0 3.715 3.715 17.788 0.000 -0.000 0.000 3/25500 230.0 3.516 3.516 16.927 0.000 -0.000 0.000 3/25500 240.0 3.337 3.337 16.146 0.000 -0.000 0.000 3/25500 250.0 3.176 3.176 15.436 0.000 -0.000 0.000 3/25500 260.0 3.030 3.030 14.787 0.000 -0.000 0.000 3/25500 270.0 2.896 2.896 14.191 0.000 -0.000 0.000 3/25500 280.0 2.775 2.775 13.643 0.000 -0.000 0.000 3/25500 290.0 2.663 2.663 13.136 0.000 -0.000 0.000 3/25500 300.0 2.560 2.560 12.667 0.000 -0.000 0.000 3/25500 310.0 2.465 2.465 12.230 0.000 -0.000 0.000 3/25500 320.0 2.377 2.377 11.824 0.000 -0.000 0.000 3/25500 330.0 2.295 2.295 11.445 0.000 -0.000 0.000 3/25500 340.0 2.218 2.218 11.089 0.000 -0.000 0.000 3/25500 350.0 2.147 2.147 10.756 0.000 -0.000 0.000 3/25500 360.0 2.080 2.080 10.442 0.000 -0.000 0.000 3/25500 370.0 2.018 2.018 10.147 0.000 -0.000 0.000 3/25500 380.0 1.959 1.959 9.869 0.000 -0.000 0.000 3/25500 390.0 1.903 1.903 9.605 0.000 -0.000 0.000 3/25500 400.0 1.851 1.851 9.356 0.000 -0.000 0.000 3/25500 410.0 1.801 1.801 9.120 0.000 -0.000 0.000 3/25500 420.0 1.755 1.755 8.895 0.000 -0.000 0.000 3/25500 430.0 1.710 1.710 8.682 0.000 -0.000 0.000 3/25500 440.0 1.668 1.668 8.479 0.000 -0.000 0.000 3/25500 450.0 1.628 1.628 8.285 0.000 -0.000 0.000 3/25500 460.0 1.590 1.590 8.100 0.000 -0.000 0.000 3/25500 470.0 1.553 1.553 7.923 0.000 -0.000 0.000 3/25500 480.0 1.519 1.519 7.754 0.000 -0.000 0.000 3/25500 490.0 1.486 1.486 7.593 0.000 -0.000 0.000 3/25500 500.0 1.454 1.454 7.438 0.000 -0.000 0.000 3/25500 510.0 1.423 1.423 7.289 0.000 -0.000 0.000 3/25500 520.0 1.394 1.394 7.146 0.000 -0.000 0.000 3/25500 530.0 1.367 1.367 7.009 0.000 -0.000 0.000 3/25500 540.0 1.340 1.340 6.877 0.000 -0.000 0.000 3/25500 550.0 1.314 1.314 6.750 0.000 -0.000 0.000 3/25500 560.0 1.289 1.289 6.628 0.000 -0.000 0.000 3/25500 570.0 1.265 1.265 6.510 0.000 -0.000 0.000 3/25500 580.0 1.243 1.243 6.396 0.000 -0.000 0.000 3/25500 590.0 1.220 1.220 6.286 0.000 -0.000 0.000 3/25500 600.0 1.199 1.199 6.180 0.000 -0.000 0.000 3/25500 610.0 1.179 1.179 6.078 0.000 -0.000 0.000 3/25500 620.0 1.159 1.159 5.979 0.000 -0.000 0.000 3/25500 630.0 1.139 1.139 5.883 0.000 -0.000 0.000 3/25500 640.0 1.121 1.121 5.790 0.000 -0.000 0.000 3/25500 650.0 1.103 1.103 5.700 0.000 -0.000 0.000 3/25500 660.0 1.086 1.086 5.613 0.000 -0.000 0.000 3/25500 670.0 1.069 1.069 5.529 0.000 -0.000 0.000 3/25500 680.0 1.052 1.052 5.447 0.000 -0.000 0.000 3/25500 690.0 1.037 1.037 5.368 0.000 -0.000 0.000 3/25500 700.0 1.021 1.021 5.290 0.000 -0.000 0.000 3/25500 710.0 1.006 1.006 5.216 0.000 -0.000 0.000 3/25500 720.0 0.992 0.992 5.143 0.000 -0.000 0.000 3/25500 730.0 0.978 0.978 5.072 0.000 -0.000 0.000 3/25500 740.0 0.964 0.964 5.003 0.000 -0.000 0.000 3/25500 750.0 0.951 0.951 4.936 0.000 -0.000 0.000 3/25500 760.0 0.938 0.938 4.871 0.000 -0.000 0.000 3/25500 770.0 0.926 0.926 4.807 0.000 -0.000 0.000 3/25500 780.0 0.913 0.913 4.745 0.000 -0.000 0.000 3/25500 790.0 0.902 0.902 4.685 0.000 -0.000 0.000 3/25500 800.0 0.890 0.890 4.626 0.000 -0.000 0.000 3/25500 810.0 0.879 0.879 4.569 0.000 -0.000 0.000 3/25500 820.0 0.868 0.868 4.513 0.000 -0.000 0.000 3/25500 830.0 0.857 0.857 4.459 0.000 -0.000 0.000 3/25500 840.0 0.847 0.847 4.406 0.000 -0.000 0.000 3/25500 850.0 0.836 0.836 4.354 0.000 -0.000 0.000 3/25500 860.0 0.826 0.826 4.303 0.000 -0.000 0.000 3/25500 870.0 0.817 0.817 4.253 0.000 -0.000 0.000 3/25500 880.0 0.807 0.807 4.205 0.000 -0.000 0.000 3/25500 890.0 0.798 0.798 4.158 0.000 -0.000 0.000 3/25500 900.0 0.789 0.789 4.112 0.000 -0.000 0.000 3/25500 910.0 0.780 0.780 4.066 0.000 -0.000 0.000 3/25500 920.0 0.771 0.771 4.022 0.000 -0.000 0.000 3/25500 930.0 0.763 0.763 3.979 0.000 -0.000 0.000 3/25500 940.0 0.755 0.755 3.937 0.000 -0.000 0.000 3/25500 950.0 0.746 0.746 3.895 0.000 -0.000 0.000 3/25500 960.0 0.739 0.739 3.855 0.000 -0.000 0.000 3/25500 970.0 0.731 0.731 3.815 0.000 -0.000 0.000 3/25500 980.0 0.723 0.723 3.776 0.000 -0.000 0.000 3/25500 990.0 0.716 0.716 3.738 0.000 -0.000 0.000 3/25500 1000.0 0.709 0.709 3.700 0.000 -0.000 0.000 3/25500 Thermal conductivity related properties were written into "kappa-m5517.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:10:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|