----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:27:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.983077009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.814700549999998 0.000000000000000 c 0.000000000000000 0.000000000000000 3.917353480000000 Atomic positions (fractional): *1 Na 0.09041085569755 0.68276172081435 0.50000000000000 22.990 2 Na 0.90958914430245 0.31723827918565 0.50000000000000 22.990 3 Na 0.40958914430245 0.18276172081435 0.50000000000000 22.990 4 Na 0.59041085569755 0.81723827918565 0.50000000000000 22.990 *5 Cl 0.74643287156811 0.54398673854061 0.50000000000000 35.453 6 Cl 0.25356712843189 0.45601326145939 0.50000000000000 35.453 *7 Cl 0.12442655785463 0.20492963314847 0.00000000000000 35.453 8 Cl 0.87557344214537 0.79507036685153 0.00000000000000 35.453 9 Cl 0.62442655785463 0.29507036685153 0.00000000000000 35.453 10 Cl 0.37557344214537 0.70492963314847 0.00000000000000 35.453 11 Cl 0.24643287156811 0.95601326145939 0.50000000000000 35.453 12 Cl 0.75356712843189 0.04398673854061 0.50000000000000 35.453 *13 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 14 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.983077009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.814700549999998 0.000000000000000 c 0.000000000000000 0.000000000000000 3.917353480000000 Atomic positions (fractional): *1 Na 0.09041085569755 0.68276172081435 0.50000000000000 22.990 > 1 2 Na 0.90958914430245 0.31723827918565 0.50000000000000 22.990 > 2 3 Na 0.40958914430245 0.18276172081435 0.50000000000000 22.990 > 3 4 Na 0.59041085569755 0.81723827918565 0.50000000000000 22.990 > 4 *5 Cl 0.74643287156811 0.54398673854061 0.50000000000000 35.453 > 5 6 Cl 0.25356712843189 0.45601326145939 0.50000000000000 35.453 > 6 *7 Cl 0.12442655785463 0.20492963314847 0.00000000000000 35.453 > 7 8 Cl 0.87557344214537 0.79507036685153 0.00000000000000 35.453 > 8 9 Cl 0.62442655785463 0.29507036685153 0.00000000000000 35.453 > 9 10 Cl 0.37557344214537 0.70492963314847 0.00000000000000 35.453 > 10 11 Cl 0.24643287156811 0.95601326145939 0.50000000000000 35.453 > 11 12 Cl 0.75356712843189 0.04398673854061 0.50000000000000 35.453 > 12 *13 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 13 14 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.966154019999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.814700549999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.669413920000000 Atomic positions (fractional): *1 Na 0.04520542784877 0.68276172081435 0.12500000000000 22.990 > 1 2 Na 0.54520542784877 0.68276172081435 0.12500000000000 22.990 > 1 3 Na 0.04520542784877 0.68276172081435 0.37500000000000 22.990 > 1 4 Na 0.54520542784877 0.68276172081435 0.37500000000000 22.990 > 1 5 Na 0.04520542784877 0.68276172081435 0.62500000000000 22.990 > 1 6 Na 0.54520542784877 0.68276172081435 0.62500000000000 22.990 > 1 7 Na 0.04520542784877 0.68276172081435 0.87500000000000 22.990 > 1 8 Na 0.54520542784877 0.68276172081435 0.87500000000000 22.990 > 1 9 Na 0.45479457215123 0.31723827918565 0.12500000000000 22.990 > 2 10 Na 0.95479457215123 0.31723827918565 0.12500000000000 22.990 > 2 11 Na 0.45479457215123 0.31723827918565 0.37500000000000 22.990 > 2 12 Na 0.95479457215123 0.31723827918565 0.37500000000000 22.990 > 2 13 Na 0.45479457215123 0.31723827918565 0.62500000000000 22.990 > 2 14 Na 0.95479457215123 0.31723827918565 0.62500000000000 22.990 > 2 15 Na 0.45479457215123 0.31723827918565 0.87500000000000 22.990 > 2 16 Na 0.95479457215123 0.31723827918565 0.87500000000000 22.990 > 2 17 Na 0.20479457215123 0.18276172081435 0.12500000000000 22.990 > 3 18 Na 0.70479457215123 0.18276172081435 0.12500000000000 22.990 > 3 19 Na 0.20479457215123 0.18276172081435 0.37500000000000 22.990 > 3 20 Na 0.70479457215123 0.18276172081435 0.37500000000000 22.990 > 3 21 Na 0.20479457215123 0.18276172081435 0.62500000000000 22.990 > 3 22 Na 0.70479457215123 0.18276172081435 0.62500000000000 22.990 > 3 23 Na 0.20479457215123 0.18276172081435 0.87500000000000 22.990 > 3 24 Na 0.70479457215123 0.18276172081435 0.87500000000000 22.990 > 3 25 Na 0.29520542784877 0.81723827918565 0.12500000000000 22.990 > 4 26 Na 0.79520542784877 0.81723827918565 0.12500000000000 22.990 > 4 27 Na 0.29520542784877 0.81723827918565 0.37500000000000 22.990 > 4 28 Na 0.79520542784877 0.81723827918565 0.37500000000000 22.990 > 4 29 Na 0.29520542784877 0.81723827918565 0.62500000000000 22.990 > 4 30 Na 0.79520542784877 0.81723827918565 0.62500000000000 22.990 > 4 31 Na 0.29520542784877 0.81723827918565 0.87500000000000 22.990 > 4 32 Na 0.79520542784877 0.81723827918565 0.87500000000000 22.990 > 4 *33 Cl 0.37321643578406 0.54398673854061 0.12500000000000 35.453 > 5 34 Cl 0.87321643578406 0.54398673854061 0.12500000000000 35.453 > 5 35 Cl 0.37321643578406 0.54398673854061 0.37500000000000 35.453 > 5 36 Cl 0.87321643578406 0.54398673854061 0.37500000000000 35.453 > 5 37 Cl 0.37321643578406 0.54398673854061 0.62500000000000 35.453 > 5 38 Cl 0.87321643578406 0.54398673854061 0.62500000000000 35.453 > 5 39 Cl 0.37321643578406 0.54398673854061 0.87500000000000 35.453 > 5 40 Cl 0.87321643578406 0.54398673854061 0.87500000000000 35.453 > 5 41 Cl 0.12678356421594 0.45601326145939 0.12500000000000 35.453 > 6 42 Cl 0.62678356421594 0.45601326145939 0.12500000000000 35.453 > 6 43 Cl 0.12678356421594 0.45601326145939 0.37500000000000 35.453 > 6 44 Cl 0.62678356421594 0.45601326145939 0.37500000000000 35.453 > 6 45 Cl 0.12678356421594 0.45601326145939 0.62500000000000 35.453 > 6 46 Cl 0.62678356421594 0.45601326145939 0.62500000000000 35.453 > 6 47 Cl 0.12678356421594 0.45601326145939 0.87500000000000 35.453 > 6 48 Cl 0.62678356421594 0.45601326145939 0.87500000000000 35.453 > 6 *49 Cl 0.06221327892731 0.20492963314847 0.00000000000000 35.453 > 7 50 Cl 0.56221327892731 0.20492963314847 0.00000000000000 35.453 > 7 51 Cl 0.06221327892731 0.20492963314847 0.25000000000000 35.453 > 7 52 Cl 0.56221327892731 0.20492963314847 0.25000000000000 35.453 > 7 53 Cl 0.06221327892731 0.20492963314847 0.50000000000000 35.453 > 7 54 Cl 0.56221327892731 0.20492963314847 0.50000000000000 35.453 > 7 55 Cl 0.06221327892731 0.20492963314847 0.75000000000000 35.453 > 7 56 Cl 0.56221327892731 0.20492963314847 0.75000000000000 35.453 > 7 57 Cl 0.43778672107269 0.79507036685153 0.00000000000000 35.453 > 8 58 Cl 0.93778672107269 0.79507036685153 0.00000000000000 35.453 > 8 59 Cl 0.43778672107269 0.79507036685153 0.25000000000000 35.453 > 8 60 Cl 0.93778672107269 0.79507036685153 0.25000000000000 35.453 > 8 61 Cl 0.43778672107269 0.79507036685153 0.50000000000000 35.453 > 8 62 Cl 0.93778672107269 0.79507036685153 0.50000000000000 35.453 > 8 63 Cl 0.43778672107269 0.79507036685153 0.75000000000000 35.453 > 8 64 Cl 0.93778672107269 0.79507036685153 0.75000000000000 35.453 > 8 65 Cl 0.31221327892731 0.29507036685153 0.00000000000000 35.453 > 9 66 Cl 0.81221327892731 0.29507036685153 0.00000000000000 35.453 > 9 67 Cl 0.31221327892731 0.29507036685153 0.25000000000000 35.453 > 9 68 Cl 0.81221327892731 0.29507036685153 0.25000000000000 35.453 > 9 69 Cl 0.31221327892731 0.29507036685153 0.50000000000000 35.453 > 9 70 Cl 0.81221327892731 0.29507036685153 0.50000000000000 35.453 > 9 71 Cl 0.31221327892731 0.29507036685153 0.75000000000000 35.453 > 9 72 Cl 0.81221327892731 0.29507036685153 0.75000000000000 35.453 > 9 73 Cl 0.18778672107269 0.70492963314847 0.00000000000000 35.453 > 10 74 Cl 0.68778672107269 0.70492963314847 0.00000000000000 35.453 > 10 75 Cl 0.18778672107269 0.70492963314847 0.25000000000000 35.453 > 10 76 Cl 0.68778672107269 0.70492963314847 0.25000000000000 35.453 > 10 77 Cl 0.18778672107269 0.70492963314847 0.50000000000000 35.453 > 10 78 Cl 0.68778672107269 0.70492963314847 0.50000000000000 35.453 > 10 79 Cl 0.18778672107269 0.70492963314847 0.75000000000000 35.453 > 10 80 Cl 0.68778672107269 0.70492963314847 0.75000000000000 35.453 > 10 81 Cl 0.12321643578406 0.95601326145939 0.12500000000000 35.453 > 11 82 Cl 0.62321643578406 0.95601326145939 0.12500000000000 35.453 > 11 83 Cl 0.12321643578406 0.95601326145939 0.37500000000000 35.453 > 11 84 Cl 0.62321643578406 0.95601326145939 0.37500000000000 35.453 > 11 85 Cl 0.12321643578406 0.95601326145939 0.62500000000000 35.453 > 11 86 Cl 0.62321643578406 0.95601326145939 0.62500000000000 35.453 > 11 87 Cl 0.12321643578406 0.95601326145939 0.87500000000000 35.453 > 11 88 Cl 0.62321643578406 0.95601326145939 0.87500000000000 35.453 > 11 89 Cl 0.37678356421594 0.04398673854061 0.12500000000000 35.453 > 12 90 Cl 0.87678356421594 0.04398673854061 0.12500000000000 35.453 > 12 91 Cl 0.37678356421594 0.04398673854061 0.37500000000000 35.453 > 12 92 Cl 0.87678356421594 0.04398673854061 0.37500000000000 35.453 > 12 93 Cl 0.37678356421594 0.04398673854061 0.62500000000000 35.453 > 12 94 Cl 0.87678356421594 0.04398673854061 0.62500000000000 35.453 > 12 95 Cl 0.37678356421594 0.04398673854061 0.87500000000000 35.453 > 12 96 Cl 0.87678356421594 0.04398673854061 0.87500000000000 35.453 > 12 *97 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 13 98 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 13 99 Cd 0.25000000000000 0.50000000000000 0.25000000000000 112.411 > 13 100 Cd 0.75000000000000 0.50000000000000 0.25000000000000 112.411 > 13 101 Cd 0.25000000000000 0.50000000000000 0.50000000000000 112.411 > 13 102 Cd 0.75000000000000 0.50000000000000 0.50000000000000 112.411 > 13 103 Cd 0.25000000000000 0.50000000000000 0.75000000000000 112.411 > 13 104 Cd 0.75000000000000 0.50000000000000 0.75000000000000 112.411 > 13 105 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 14 106 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 14 107 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 14 108 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 14 109 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 14 110 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 14 111 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 14 112 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9245206 0.0000000 0.0000000 0.0000000 3.0575437 0.0000000 0.0000000 0.0000000 3.1104045 -------------------------- Born effective charges -------------------------- 1 Na 1.2548887 -0.0529596 0.0000000 -0.1514176 1.1612770 0.0000000 0.0000000 0.0000000 1.0770001 2 Na 1.2548887 -0.0529596 0.0000000 -0.1514176 1.1612770 0.0000000 0.0000000 0.0000000 1.0770001 3 Na 1.2548887 0.0529596 0.0000000 0.1514176 1.1612770 0.0000000 0.0000000 0.0000000 1.0770001 4 Na 1.2548887 0.0529596 0.0000000 0.1514176 1.1612770 0.0000000 0.0000000 0.0000000 1.0770001 5 Cl -1.2531574 -0.1247899 0.0000000 -0.1872839 -0.9834170 0.0000000 0.0000000 0.0000000 -1.3759964 6 Cl -1.2531574 -0.1247899 0.0000000 -0.1872839 -0.9834170 0.0000000 0.0000000 0.0000000 -1.3759964 7 Cl -0.9623401 -0.1336722 0.0000000 -0.0977842 -1.3039143 0.0000000 0.0000000 0.0000000 -1.0311552 8 Cl -0.9623401 -0.1336722 0.0000000 -0.0977842 -1.3039143 0.0000000 0.0000000 0.0000000 -1.0311552 9 Cl -0.9623401 0.1336722 0.0000000 0.0977842 -1.3039143 0.0000000 0.0000000 0.0000000 -1.0311552 10 Cl -0.9623401 0.1336722 0.0000000 0.0977842 -1.3039143 0.0000000 0.0000000 0.0000000 -1.0311552 11 Cl -1.2531574 0.1247899 0.0000000 0.1872839 -0.9834170 0.0000000 0.0000000 0.0000000 -1.3759964 12 Cl -1.2531574 0.1247899 0.0000000 0.1872839 -0.9834170 0.0000000 0.0000000 0.0000000 -1.3759964 13 Cd 1.9212175 -0.1332236 0.0000000 -0.0102935 2.2521085 0.0000000 0.0000000 0.0000000 2.6603031 14 Cd 1.9212175 0.1332236 0.0000000 0.0102935 2.2521085 0.0000000 0.0000000 0.0000000 2.6603031 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1007 Number of blocks in projector: 1007 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 249 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 145 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 145 Use standard eigh solver. Tree of FC basis block matrices: - (1007, 987), data: False |-- (145, 145), data: True |-- (145, 145), data: True |-- (156, 152), data: True |-- (156, 152), data: True |-- (156, 152), data: True |-- (249, 241), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 1.075 Solver_block: 200 / 240 - Time: 1.058 Solver_block: 240 / 240 - Time: 0.489 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.639 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1007 Number of blocks in projector: 1007 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 249 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 145 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 145 Use standard eigh solver. Tree of FC basis block matrices: - (1007, 987), data: False |-- (145, 145), data: True |-- (145, 145), data: True |-- (156, 152), data: True |-- (156, 152), data: True |-- (156, 152), data: True |-- (249, 241), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:27:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:27:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.983077009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.814700549999998 0.000000000000000 c 0.000000000000000 0.000000000000000 3.917353480000000 Atomic positions (fractional): 1 Na 0.09041085569755 0.68276172081435 0.50000000000000 22.990 2 Na 0.90958914430245 0.31723827918565 0.50000000000000 22.990 3 Na 0.40958914430245 0.18276172081435 0.50000000000000 22.990 4 Na 0.59041085569755 0.81723827918565 0.50000000000000 22.990 5 Cl 0.74643287156811 0.54398673854061 0.50000000000000 35.453 6 Cl 0.25356712843189 0.45601326145939 0.50000000000000 35.453 7 Cl 0.12442655785463 0.20492963314847 0.00000000000000 35.453 8 Cl 0.87557344214537 0.79507036685153 0.00000000000000 35.453 9 Cl 0.62442655785463 0.29507036685153 0.00000000000000 35.453 10 Cl 0.37557344214537 0.70492963314847 0.00000000000000 35.453 11 Cl 0.24643287156811 0.95601326145939 0.50000000000000 35.453 12 Cl 0.75356712843189 0.04398673854061 0.50000000000000 35.453 13 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 14 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.966154019999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.814700549999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.669413920000000 Atomic positions (fractional): 1 Na 0.04520542784877 0.68276172081435 0.12500000000000 22.990 > 1 2 Na 0.54520542784877 0.68276172081435 0.12500000000000 22.990 > 1 3 Na 0.04520542784877 0.68276172081435 0.37500000000000 22.990 > 1 4 Na 0.54520542784877 0.68276172081435 0.37500000000000 22.990 > 1 5 Na 0.04520542784877 0.68276172081435 0.62500000000000 22.990 > 1 6 Na 0.54520542784877 0.68276172081435 0.62500000000000 22.990 > 1 7 Na 0.04520542784877 0.68276172081435 0.87500000000000 22.990 > 1 8 Na 0.54520542784877 0.68276172081435 0.87500000000000 22.990 > 1 9 Na 0.45479457215123 0.31723827918565 0.12500000000000 22.990 > 9 10 Na 0.95479457215123 0.31723827918565 0.12500000000000 22.990 > 9 11 Na 0.45479457215123 0.31723827918565 0.37500000000000 22.990 > 9 12 Na 0.95479457215123 0.31723827918565 0.37500000000000 22.990 > 9 13 Na 0.45479457215123 0.31723827918565 0.62500000000000 22.990 > 9 14 Na 0.95479457215123 0.31723827918565 0.62500000000000 22.990 > 9 15 Na 0.45479457215123 0.31723827918565 0.87500000000000 22.990 > 9 16 Na 0.95479457215123 0.31723827918565 0.87500000000000 22.990 > 9 17 Na 0.20479457215123 0.18276172081435 0.12500000000000 22.990 > 17 18 Na 0.70479457215123 0.18276172081435 0.12500000000000 22.990 > 17 19 Na 0.20479457215123 0.18276172081435 0.37500000000000 22.990 > 17 20 Na 0.70479457215123 0.18276172081435 0.37500000000000 22.990 > 17 21 Na 0.20479457215123 0.18276172081435 0.62500000000000 22.990 > 17 22 Na 0.70479457215123 0.18276172081435 0.62500000000000 22.990 > 17 23 Na 0.20479457215123 0.18276172081435 0.87500000000000 22.990 > 17 24 Na 0.70479457215123 0.18276172081435 0.87500000000000 22.990 > 17 25 Na 0.29520542784877 0.81723827918565 0.12500000000000 22.990 > 25 26 Na 0.79520542784877 0.81723827918565 0.12500000000000 22.990 > 25 27 Na 0.29520542784877 0.81723827918565 0.37500000000000 22.990 > 25 28 Na 0.79520542784877 0.81723827918565 0.37500000000000 22.990 > 25 29 Na 0.29520542784877 0.81723827918565 0.62500000000000 22.990 > 25 30 Na 0.79520542784877 0.81723827918565 0.62500000000000 22.990 > 25 31 Na 0.29520542784877 0.81723827918565 0.87500000000000 22.990 > 25 32 Na 0.79520542784877 0.81723827918565 0.87500000000000 22.990 > 25 33 Cl 0.37321643578406 0.54398673854061 0.12500000000000 35.453 > 33 34 Cl 0.87321643578406 0.54398673854061 0.12500000000000 35.453 > 33 35 Cl 0.37321643578406 0.54398673854061 0.37500000000000 35.453 > 33 36 Cl 0.87321643578406 0.54398673854061 0.37500000000000 35.453 > 33 37 Cl 0.37321643578406 0.54398673854061 0.62500000000000 35.453 > 33 38 Cl 0.87321643578406 0.54398673854061 0.62500000000000 35.453 > 33 39 Cl 0.37321643578406 0.54398673854061 0.87500000000000 35.453 > 33 40 Cl 0.87321643578406 0.54398673854061 0.87500000000000 35.453 > 33 41 Cl 0.12678356421594 0.45601326145939 0.12500000000000 35.453 > 41 42 Cl 0.62678356421594 0.45601326145939 0.12500000000000 35.453 > 41 43 Cl 0.12678356421594 0.45601326145939 0.37500000000000 35.453 > 41 44 Cl 0.62678356421594 0.45601326145939 0.37500000000000 35.453 > 41 45 Cl 0.12678356421594 0.45601326145939 0.62500000000000 35.453 > 41 46 Cl 0.62678356421594 0.45601326145939 0.62500000000000 35.453 > 41 47 Cl 0.12678356421594 0.45601326145939 0.87500000000000 35.453 > 41 48 Cl 0.62678356421594 0.45601326145939 0.87500000000000 35.453 > 41 49 Cl 0.06221327892731 0.20492963314847 0.00000000000000 35.453 > 49 50 Cl 0.56221327892731 0.20492963314847 0.00000000000000 35.453 > 49 51 Cl 0.06221327892731 0.20492963314847 0.25000000000000 35.453 > 49 52 Cl 0.56221327892731 0.20492963314847 0.25000000000000 35.453 > 49 53 Cl 0.06221327892731 0.20492963314847 0.50000000000000 35.453 > 49 54 Cl 0.56221327892731 0.20492963314847 0.50000000000000 35.453 > 49 55 Cl 0.06221327892731 0.20492963314847 0.75000000000000 35.453 > 49 56 Cl 0.56221327892731 0.20492963314847 0.75000000000000 35.453 > 49 57 Cl 0.43778672107269 0.79507036685153 0.00000000000000 35.453 > 57 58 Cl 0.93778672107269 0.79507036685153 0.00000000000000 35.453 > 57 59 Cl 0.43778672107269 0.79507036685153 0.25000000000000 35.453 > 57 60 Cl 0.93778672107269 0.79507036685153 0.25000000000000 35.453 > 57 61 Cl 0.43778672107269 0.79507036685153 0.50000000000000 35.453 > 57 62 Cl 0.93778672107269 0.79507036685153 0.50000000000000 35.453 > 57 63 Cl 0.43778672107269 0.79507036685153 0.75000000000000 35.453 > 57 64 Cl 0.93778672107269 0.79507036685153 0.75000000000000 35.453 > 57 65 Cl 0.31221327892731 0.29507036685153 0.00000000000000 35.453 > 65 66 Cl 0.81221327892731 0.29507036685153 0.00000000000000 35.453 > 65 67 Cl 0.31221327892731 0.29507036685153 0.25000000000000 35.453 > 65 68 Cl 0.81221327892731 0.29507036685153 0.25000000000000 35.453 > 65 69 Cl 0.31221327892731 0.29507036685153 0.50000000000000 35.453 > 65 70 Cl 0.81221327892731 0.29507036685153 0.50000000000000 35.453 > 65 71 Cl 0.31221327892731 0.29507036685153 0.75000000000000 35.453 > 65 72 Cl 0.81221327892731 0.29507036685153 0.75000000000000 35.453 > 65 73 Cl 0.18778672107269 0.70492963314847 0.00000000000000 35.453 > 73 74 Cl 0.68778672107269 0.70492963314847 0.00000000000000 35.453 > 73 75 Cl 0.18778672107269 0.70492963314847 0.25000000000000 35.453 > 73 76 Cl 0.68778672107269 0.70492963314847 0.25000000000000 35.453 > 73 77 Cl 0.18778672107269 0.70492963314847 0.50000000000000 35.453 > 73 78 Cl 0.68778672107269 0.70492963314847 0.50000000000000 35.453 > 73 79 Cl 0.18778672107269 0.70492963314847 0.75000000000000 35.453 > 73 80 Cl 0.68778672107269 0.70492963314847 0.75000000000000 35.453 > 73 81 Cl 0.12321643578406 0.95601326145939 0.12500000000000 35.453 > 81 82 Cl 0.62321643578406 0.95601326145939 0.12500000000000 35.453 > 81 83 Cl 0.12321643578406 0.95601326145939 0.37500000000000 35.453 > 81 84 Cl 0.62321643578406 0.95601326145939 0.37500000000000 35.453 > 81 85 Cl 0.12321643578406 0.95601326145939 0.62500000000000 35.453 > 81 86 Cl 0.62321643578406 0.95601326145939 0.62500000000000 35.453 > 81 87 Cl 0.12321643578406 0.95601326145939 0.87500000000000 35.453 > 81 88 Cl 0.62321643578406 0.95601326145939 0.87500000000000 35.453 > 81 89 Cl 0.37678356421594 0.04398673854061 0.12500000000000 35.453 > 89 90 Cl 0.87678356421594 0.04398673854061 0.12500000000000 35.453 > 89 91 Cl 0.37678356421594 0.04398673854061 0.37500000000000 35.453 > 89 92 Cl 0.87678356421594 0.04398673854061 0.37500000000000 35.453 > 89 93 Cl 0.37678356421594 0.04398673854061 0.62500000000000 35.453 > 89 94 Cl 0.87678356421594 0.04398673854061 0.62500000000000 35.453 > 89 95 Cl 0.37678356421594 0.04398673854061 0.87500000000000 35.453 > 89 96 Cl 0.87678356421594 0.04398673854061 0.87500000000000 35.453 > 89 97 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 97 98 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 97 99 Cd 0.25000000000000 0.50000000000000 0.25000000000000 112.411 > 97 100 Cd 0.75000000000000 0.50000000000000 0.25000000000000 112.411 > 97 101 Cd 0.25000000000000 0.50000000000000 0.50000000000000 112.411 > 97 102 Cd 0.75000000000000 0.50000000000000 0.50000000000000 112.411 > 97 103 Cd 0.25000000000000 0.50000000000000 0.75000000000000 112.411 > 97 104 Cd 0.75000000000000 0.50000000000000 0.75000000000000 112.411 > 97 105 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 105 106 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 105 107 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 105 108 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 105 109 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 105 110 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 105 111 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 105 112 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9245206 0.0000000 0.0000000 0.0000000 3.0575437 0.0000000 0.0000000 0.0000000 3.1104045 -------------------------- Born effective charges -------------------------- 1 Na 1.2548887 -0.0529596 0.0000000 -0.1514176 1.1612770 0.0000000 0.0000000 0.0000000 1.0770001 2 Na 1.2548887 -0.0529596 0.0000000 -0.1514176 1.1612770 0.0000000 0.0000000 0.0000000 1.0770001 3 Na 1.2548887 0.0529596 0.0000000 0.1514176 1.1612770 0.0000000 0.0000000 0.0000000 1.0770001 4 Na 1.2548887 0.0529596 0.0000000 0.1514176 1.1612770 0.0000000 0.0000000 0.0000000 1.0770001 5 Cl -1.2531574 -0.1247899 0.0000000 -0.1872839 -0.9834170 0.0000000 0.0000000 0.0000000 -1.3759964 6 Cl -1.2531574 -0.1247899 0.0000000 -0.1872839 -0.9834170 0.0000000 0.0000000 0.0000000 -1.3759964 7 Cl -0.9623401 -0.1336722 0.0000000 -0.0977842 -1.3039143 0.0000000 0.0000000 0.0000000 -1.0311552 8 Cl -0.9623401 -0.1336722 0.0000000 -0.0977842 -1.3039143 0.0000000 0.0000000 0.0000000 -1.0311552 9 Cl -0.9623401 0.1336722 0.0000000 0.0977842 -1.3039143 0.0000000 0.0000000 0.0000000 -1.0311552 10 Cl -0.9623401 0.1336722 0.0000000 0.0977842 -1.3039143 0.0000000 0.0000000 0.0000000 -1.0311552 11 Cl -1.2531574 0.1247899 0.0000000 0.1872839 -0.9834170 0.0000000 0.0000000 0.0000000 -1.3759964 12 Cl -1.2531574 0.1247899 0.0000000 0.1872839 -0.9834170 0.0000000 0.0000000 0.0000000 -1.3759964 13 Cd 1.9212175 -0.1332236 0.0000000 -0.0102935 2.2521085 0.0000000 0.0000000 0.0000000 2.6603031 14 Cd 1.9212175 0.1332236 0.0000000 0.0102935 2.2521085 0.0000000 0.0000000 0.0000000 2.6603031 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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 (xxz) 0.00000001 (xxz) 0.00000001 (xzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:27:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:27:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.983077009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.814700549999998 0.000000000000000 c 0.000000000000000 0.000000000000000 3.917353480000000 Atomic positions (fractional): 1 Na 0.09041085569755 0.68276172081435 0.50000000000000 22.990 2 Na 0.90958914430245 0.31723827918565 0.50000000000000 22.990 3 Na 0.40958914430245 0.18276172081435 0.50000000000000 22.990 4 Na 0.59041085569755 0.81723827918565 0.50000000000000 22.990 5 Cl 0.74643287156811 0.54398673854061 0.50000000000000 35.453 6 Cl 0.25356712843189 0.45601326145939 0.50000000000000 35.453 7 Cl 0.12442655785463 0.20492963314847 0.00000000000000 35.453 8 Cl 0.87557344214537 0.79507036685153 0.00000000000000 35.453 9 Cl 0.62442655785463 0.29507036685153 0.00000000000000 35.453 10 Cl 0.37557344214537 0.70492963314847 0.00000000000000 35.453 11 Cl 0.24643287156811 0.95601326145939 0.50000000000000 35.453 12 Cl 0.75356712843189 0.04398673854061 0.50000000000000 35.453 13 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 14 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.966154019999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.814700549999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.669413920000000 Atomic positions (fractional): 1 Na 0.04520542784877 0.68276172081435 0.12500000000000 22.990 > 1 2 Na 0.54520542784877 0.68276172081435 0.12500000000000 22.990 > 1 3 Na 0.04520542784877 0.68276172081435 0.37500000000000 22.990 > 1 4 Na 0.54520542784877 0.68276172081435 0.37500000000000 22.990 > 1 5 Na 0.04520542784877 0.68276172081435 0.62500000000000 22.990 > 1 6 Na 0.54520542784877 0.68276172081435 0.62500000000000 22.990 > 1 7 Na 0.04520542784877 0.68276172081435 0.87500000000000 22.990 > 1 8 Na 0.54520542784877 0.68276172081435 0.87500000000000 22.990 > 1 9 Na 0.45479457215123 0.31723827918565 0.12500000000000 22.990 > 9 10 Na 0.95479457215123 0.31723827918565 0.12500000000000 22.990 > 9 11 Na 0.45479457215123 0.31723827918565 0.37500000000000 22.990 > 9 12 Na 0.95479457215123 0.31723827918565 0.37500000000000 22.990 > 9 13 Na 0.45479457215123 0.31723827918565 0.62500000000000 22.990 > 9 14 Na 0.95479457215123 0.31723827918565 0.62500000000000 22.990 > 9 15 Na 0.45479457215123 0.31723827918565 0.87500000000000 22.990 > 9 16 Na 0.95479457215123 0.31723827918565 0.87500000000000 22.990 > 9 17 Na 0.20479457215123 0.18276172081435 0.12500000000000 22.990 > 17 18 Na 0.70479457215123 0.18276172081435 0.12500000000000 22.990 > 17 19 Na 0.20479457215123 0.18276172081435 0.37500000000000 22.990 > 17 20 Na 0.70479457215123 0.18276172081435 0.37500000000000 22.990 > 17 21 Na 0.20479457215123 0.18276172081435 0.62500000000000 22.990 > 17 22 Na 0.70479457215123 0.18276172081435 0.62500000000000 22.990 > 17 23 Na 0.20479457215123 0.18276172081435 0.87500000000000 22.990 > 17 24 Na 0.70479457215123 0.18276172081435 0.87500000000000 22.990 > 17 25 Na 0.29520542784877 0.81723827918565 0.12500000000000 22.990 > 25 26 Na 0.79520542784877 0.81723827918565 0.12500000000000 22.990 > 25 27 Na 0.29520542784877 0.81723827918565 0.37500000000000 22.990 > 25 28 Na 0.79520542784877 0.81723827918565 0.37500000000000 22.990 > 25 29 Na 0.29520542784877 0.81723827918565 0.62500000000000 22.990 > 25 30 Na 0.79520542784877 0.81723827918565 0.62500000000000 22.990 > 25 31 Na 0.29520542784877 0.81723827918565 0.87500000000000 22.990 > 25 32 Na 0.79520542784877 0.81723827918565 0.87500000000000 22.990 > 25 33 Cl 0.37321643578406 0.54398673854061 0.12500000000000 35.453 > 33 34 Cl 0.87321643578406 0.54398673854061 0.12500000000000 35.453 > 33 35 Cl 0.37321643578406 0.54398673854061 0.37500000000000 35.453 > 33 36 Cl 0.87321643578406 0.54398673854061 0.37500000000000 35.453 > 33 37 Cl 0.37321643578406 0.54398673854061 0.62500000000000 35.453 > 33 38 Cl 0.87321643578406 0.54398673854061 0.62500000000000 35.453 > 33 39 Cl 0.37321643578406 0.54398673854061 0.87500000000000 35.453 > 33 40 Cl 0.87321643578406 0.54398673854061 0.87500000000000 35.453 > 33 41 Cl 0.12678356421594 0.45601326145939 0.12500000000000 35.453 > 41 42 Cl 0.62678356421594 0.45601326145939 0.12500000000000 35.453 > 41 43 Cl 0.12678356421594 0.45601326145939 0.37500000000000 35.453 > 41 44 Cl 0.62678356421594 0.45601326145939 0.37500000000000 35.453 > 41 45 Cl 0.12678356421594 0.45601326145939 0.62500000000000 35.453 > 41 46 Cl 0.62678356421594 0.45601326145939 0.62500000000000 35.453 > 41 47 Cl 0.12678356421594 0.45601326145939 0.87500000000000 35.453 > 41 48 Cl 0.62678356421594 0.45601326145939 0.87500000000000 35.453 > 41 49 Cl 0.06221327892731 0.20492963314847 0.00000000000000 35.453 > 49 50 Cl 0.56221327892731 0.20492963314847 0.00000000000000 35.453 > 49 51 Cl 0.06221327892731 0.20492963314847 0.25000000000000 35.453 > 49 52 Cl 0.56221327892731 0.20492963314847 0.25000000000000 35.453 > 49 53 Cl 0.06221327892731 0.20492963314847 0.50000000000000 35.453 > 49 54 Cl 0.56221327892731 0.20492963314847 0.50000000000000 35.453 > 49 55 Cl 0.06221327892731 0.20492963314847 0.75000000000000 35.453 > 49 56 Cl 0.56221327892731 0.20492963314847 0.75000000000000 35.453 > 49 57 Cl 0.43778672107269 0.79507036685153 0.00000000000000 35.453 > 57 58 Cl 0.93778672107269 0.79507036685153 0.00000000000000 35.453 > 57 59 Cl 0.43778672107269 0.79507036685153 0.25000000000000 35.453 > 57 60 Cl 0.93778672107269 0.79507036685153 0.25000000000000 35.453 > 57 61 Cl 0.43778672107269 0.79507036685153 0.50000000000000 35.453 > 57 62 Cl 0.93778672107269 0.79507036685153 0.50000000000000 35.453 > 57 63 Cl 0.43778672107269 0.79507036685153 0.75000000000000 35.453 > 57 64 Cl 0.93778672107269 0.79507036685153 0.75000000000000 35.453 > 57 65 Cl 0.31221327892731 0.29507036685153 0.00000000000000 35.453 > 65 66 Cl 0.81221327892731 0.29507036685153 0.00000000000000 35.453 > 65 67 Cl 0.31221327892731 0.29507036685153 0.25000000000000 35.453 > 65 68 Cl 0.81221327892731 0.29507036685153 0.25000000000000 35.453 > 65 69 Cl 0.31221327892731 0.29507036685153 0.50000000000000 35.453 > 65 70 Cl 0.81221327892731 0.29507036685153 0.50000000000000 35.453 > 65 71 Cl 0.31221327892731 0.29507036685153 0.75000000000000 35.453 > 65 72 Cl 0.81221327892731 0.29507036685153 0.75000000000000 35.453 > 65 73 Cl 0.18778672107269 0.70492963314847 0.00000000000000 35.453 > 73 74 Cl 0.68778672107269 0.70492963314847 0.00000000000000 35.453 > 73 75 Cl 0.18778672107269 0.70492963314847 0.25000000000000 35.453 > 73 76 Cl 0.68778672107269 0.70492963314847 0.25000000000000 35.453 > 73 77 Cl 0.18778672107269 0.70492963314847 0.50000000000000 35.453 > 73 78 Cl 0.68778672107269 0.70492963314847 0.50000000000000 35.453 > 73 79 Cl 0.18778672107269 0.70492963314847 0.75000000000000 35.453 > 73 80 Cl 0.68778672107269 0.70492963314847 0.75000000000000 35.453 > 73 81 Cl 0.12321643578406 0.95601326145939 0.12500000000000 35.453 > 81 82 Cl 0.62321643578406 0.95601326145939 0.12500000000000 35.453 > 81 83 Cl 0.12321643578406 0.95601326145939 0.37500000000000 35.453 > 81 84 Cl 0.62321643578406 0.95601326145939 0.37500000000000 35.453 > 81 85 Cl 0.12321643578406 0.95601326145939 0.62500000000000 35.453 > 81 86 Cl 0.62321643578406 0.95601326145939 0.62500000000000 35.453 > 81 87 Cl 0.12321643578406 0.95601326145939 0.87500000000000 35.453 > 81 88 Cl 0.62321643578406 0.95601326145939 0.87500000000000 35.453 > 81 89 Cl 0.37678356421594 0.04398673854061 0.12500000000000 35.453 > 89 90 Cl 0.87678356421594 0.04398673854061 0.12500000000000 35.453 > 89 91 Cl 0.37678356421594 0.04398673854061 0.37500000000000 35.453 > 89 92 Cl 0.87678356421594 0.04398673854061 0.37500000000000 35.453 > 89 93 Cl 0.37678356421594 0.04398673854061 0.62500000000000 35.453 > 89 94 Cl 0.87678356421594 0.04398673854061 0.62500000000000 35.453 > 89 95 Cl 0.37678356421594 0.04398673854061 0.87500000000000 35.453 > 89 96 Cl 0.87678356421594 0.04398673854061 0.87500000000000 35.453 > 89 97 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 97 98 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 97 99 Cd 0.25000000000000 0.50000000000000 0.25000000000000 112.411 > 97 100 Cd 0.75000000000000 0.50000000000000 0.25000000000000 112.411 > 97 101 Cd 0.25000000000000 0.50000000000000 0.50000000000000 112.411 > 97 102 Cd 0.75000000000000 0.50000000000000 0.50000000000000 112.411 > 97 103 Cd 0.25000000000000 0.50000000000000 0.75000000000000 112.411 > 97 104 Cd 0.75000000000000 0.50000000000000 0.75000000000000 112.411 > 97 105 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 105 106 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 105 107 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 105 108 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 105 109 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 105 110 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 105 111 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 105 112 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9245206 0.0000000 0.0000000 0.0000000 3.0575437 0.0000000 0.0000000 0.0000000 3.1104045 -------------------------- Born effective charges -------------------------- 1 Na 1.2548887 -0.0529596 0.0000000 -0.1514176 1.1612770 0.0000000 0.0000000 0.0000000 1.0770001 2 Na 1.2548887 -0.0529596 0.0000000 -0.1514176 1.1612770 0.0000000 0.0000000 0.0000000 1.0770001 3 Na 1.2548887 0.0529596 0.0000000 0.1514176 1.1612770 0.0000000 0.0000000 0.0000000 1.0770001 4 Na 1.2548887 0.0529596 0.0000000 0.1514176 1.1612770 0.0000000 0.0000000 0.0000000 1.0770001 5 Cl -1.2531574 -0.1247899 0.0000000 -0.1872839 -0.9834170 0.0000000 0.0000000 0.0000000 -1.3759964 6 Cl -1.2531574 -0.1247899 0.0000000 -0.1872839 -0.9834170 0.0000000 0.0000000 0.0000000 -1.3759964 7 Cl -0.9623401 -0.1336722 0.0000000 -0.0977842 -1.3039143 0.0000000 0.0000000 0.0000000 -1.0311552 8 Cl -0.9623401 -0.1336722 0.0000000 -0.0977842 -1.3039143 0.0000000 0.0000000 0.0000000 -1.0311552 9 Cl -0.9623401 0.1336722 0.0000000 0.0977842 -1.3039143 0.0000000 0.0000000 0.0000000 -1.0311552 10 Cl -0.9623401 0.1336722 0.0000000 0.0977842 -1.3039143 0.0000000 0.0000000 0.0000000 -1.0311552 11 Cl -1.2531574 0.1247899 0.0000000 0.1872839 -0.9834170 0.0000000 0.0000000 0.0000000 -1.3759964 12 Cl -1.2531574 0.1247899 0.0000000 0.1872839 -0.9834170 0.0000000 0.0000000 0.0000000 -1.3759964 13 Cd 1.9212175 -0.1332236 0.0000000 -0.0102935 2.2521085 0.0000000 0.0000000 0.0000000 2.6603031 14 Cd 1.9212175 0.1332236 0.0000000 0.0102935 2.2521085 0.0000000 0.0000000 0.0000000 2.6603031 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxz) 0.00000001 (xxz) 0.00000001 (xzx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 4 13 ] 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: 0.61, Number of G-points: 311, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 84 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 1.280 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 1.981 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.685 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.380 ( 0.000 0.000 0.000) 0.000 3.558 ( 0.000 0.000 0.000) 0.000 3.565 ( 0.000 0.000 0.000) 0.000 3.571 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 4.009 ( 0.000 0.000 0.000) 0.000 4.009 ( 0.000 0.000 0.000) 0.000 4.370 ( 0.000 0.000 0.000) 0.000 4.715 ( 0.000 0.000 0.000) 0.000 4.768 ( 0.000 0.000 0.000) 0.000 4.884 ( 0.000 0.000 0.000) 0.000 4.946 ( 0.000 0.000 0.000) 0.000 5.042 ( 0.000 0.000 0.000) 0.000 5.259 ( 0.000 0.000 0.000) 0.000 5.280 ( 0.000 0.000 0.000) 0.000 5.318 ( 0.000 0.000 0.000) 0.000 5.323 ( 0.000 0.000 0.000) 0.000 5.391 ( 0.000 0.000 0.000) 0.000 5.438 ( 0.000 0.000 0.000) 0.000 5.681 ( 0.000 0.000 0.000) 0.000 5.820 ( 0.000 0.000 0.000) 0.000 6.040 ( 0.000 0.000 0.000) 0.000 6.953 ( 0.000 0.000 0.000) 0.000 6.965 ( 0.000 0.000 0.000) 0.000 7.030 ( 0.000 0.000 0.000) 0.000 7.108 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( 16.952 0.000 0.000) 16.952 0.393 ( 19.022 0.000 0.000) 19.022 0.792 ( 36.240 0.000 0.000) 36.240 1.257 ( -2.243 0.000 0.000) 2.243 1.403 ( 3.525 0.000 0.000) 3.525 1.547 ( -7.486 0.000 0.000) 7.486 1.880 ( -8.540 0.000 0.000) 8.540 1.927 ( 6.977 0.000 0.000) 6.977 2.015 ( 3.428 0.000 0.000) 3.428 2.364 ( 7.131 0.000 0.000) 7.131 2.535 ( -11.369 0.000 0.000) 11.369 2.856 ( -3.633 0.000 0.000) 3.633 2.937 ( -6.264 0.000 0.000) 6.264 3.256 ( -10.806 0.000 0.000) 10.806 3.287 ( 6.046 0.000 0.000) 6.046 3.391 ( -13.724 0.000 0.000) 13.724 3.583 ( 2.293 0.000 0.000) 2.293 3.603 ( 3.689 0.000 0.000) 3.689 3.633 ( 16.345 0.000 0.000) 16.345 3.702 ( 1.640 0.000 0.000) 1.640 3.730 ( -3.937 0.000 0.000) 3.937 4.143 ( 10.460 0.000 0.000) 10.460 4.234 ( 13.803 0.000 0.000) 13.803 4.235 ( -12.349 0.000 0.000) 12.349 4.697 ( -1.712 0.000 0.000) 1.712 4.760 ( -10.651 0.000 0.000) 10.651 4.912 ( 7.294 0.000 0.000) 7.294 4.955 ( 1.003 0.000 0.000) 1.003 5.095 ( -12.709 0.000 0.000) 12.709 5.224 ( -9.832 0.000 0.000) 9.832 5.227 ( -3.118 0.000 0.000) 3.118 5.273 ( 1.493 0.000 0.000) 1.493 5.410 ( -2.639 0.000 0.000) 2.639 5.580 ( 8.897 0.000 0.000) 8.897 5.683 ( 3.310 0.000 0.000) 3.310 5.786 ( -1.188 0.000 0.000) 1.188 6.144 ( 7.897 0.000 0.000) 7.897 6.916 ( -3.946 0.000 0.000) 3.946 6.974 ( 1.764 0.000 0.000) 1.764 7.044 ( 1.567 0.000 0.000) 1.567 7.077 ( 0.333 0.000 0.000) 0.333 7.389 ( -1.163 0.000 0.000) 1.163 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 13.728 0.000 0.000) 13.728 0.772 ( 17.825 0.000 0.000) 17.825 1.190 ( -4.268 0.000 0.000) 4.268 1.274 ( 4.210 0.000 0.000) 4.210 1.454 ( 0.290 0.000 0.000) 0.290 1.583 ( 5.728 0.000 0.000) 5.728 1.728 ( 5.945 0.000 0.000) 5.945 2.118 ( 9.776 0.000 0.000) 9.776 2.138 ( 10.339 0.000 0.000) 10.339 2.306 ( -9.801 0.000 0.000) 9.801 2.348 ( -5.292 0.000 0.000) 5.292 2.735 ( -7.122 0.000 0.000) 7.122 2.966 ( -16.134 0.000 0.000) 16.134 3.036 ( 12.115 0.000 0.000) 12.115 3.080 ( -16.193 0.000 0.000) 16.193 3.432 ( 8.009 0.000 0.000) 8.009 3.642 ( 3.188 0.000 0.000) 3.188 3.645 ( -3.363 0.000 0.000) 3.363 3.708 ( 0.651 0.000 0.000) 0.651 3.724 ( 2.130 0.000 0.000) 2.130 3.946 ( 12.609 0.000 0.000) 12.609 4.035 ( -4.422 0.000 0.000) 4.422 4.343 ( 8.495 0.000 0.000) 8.495 4.512 ( -12.636 0.000 0.000) 12.636 4.515 ( 13.276 0.000 0.000) 13.276 4.648 ( -3.039 0.000 0.000) 3.039 4.809 ( -15.363 0.000 0.000) 15.363 4.939 ( -3.289 0.000 0.000) 3.289 4.993 ( -10.536 0.000 0.000) 10.536 4.996 ( 3.220 0.000 0.000) 3.220 5.132 ( -6.135 0.000 0.000) 6.135 5.332 ( -4.909 0.000 0.000) 4.909 5.407 ( 10.044 0.000 0.000) 10.044 5.695 ( 2.409 0.000 0.000) 2.409 5.743 ( 2.088 0.000 0.000) 2.088 5.786 ( 0.530 0.000 0.000) 0.530 6.327 ( 9.805 0.000 0.000) 9.805 6.823 ( -5.061 0.000 0.000) 5.061 6.999 ( 0.480 0.000 0.000) 0.480 7.063 ( -1.615 0.000 0.000) 1.615 7.108 ( 4.544 0.000 0.000) 4.544 7.354 ( -2.275 0.000 0.000) 2.275 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 9.674 0.000 0.000) 9.674 1.081 ( -6.477 0.000 0.000) 6.477 1.102 ( 13.458 0.000 0.000) 13.458 1.261 ( -2.657 0.000 0.000) 2.657 1.418 ( -2.094 0.000 0.000) 2.094 1.467 ( -6.859 0.000 0.000) 6.859 2.027 ( 7.798 0.000 0.000) 7.798 2.146 ( -6.256 0.000 0.000) 6.256 2.337 ( 12.731 0.000 0.000) 12.731 2.380 ( 10.487 0.000 0.000) 10.487 2.416 ( 15.219 0.000 0.000) 15.219 2.587 ( -7.854 0.000 0.000) 7.854 2.633 ( -15.843 0.000 0.000) 15.843 2.743 ( -16.478 0.000 0.000) 16.478 3.263 ( 9.544 0.000 0.000) 9.544 3.476 ( -11.079 0.000 0.000) 11.079 3.616 ( 9.099 0.000 0.000) 9.099 3.699 ( 2.109 0.000 0.000) 2.109 3.721 ( 0.028 0.000 0.000) 0.028 3.738 ( -2.212 0.000 0.000) 2.212 4.023 ( 6.625 0.000 0.000) 6.625 4.231 ( 12.592 0.000 0.000) 12.592 4.248 ( -13.229 0.000 0.000) 13.229 4.483 ( 5.396 0.000 0.000) 5.396 4.497 ( -14.100 0.000 0.000) 14.100 4.576 ( -3.929 0.000 0.000) 3.929 4.769 ( 11.400 0.000 0.000) 11.400 4.848 ( -3.074 0.000 0.000) 3.074 4.859 ( -3.261 0.000 0.000) 3.261 4.978 ( -8.940 0.000 0.000) 8.940 5.090 ( 5.714 0.000 0.000) 5.714 5.216 ( -6.239 0.000 0.000) 6.239 5.604 ( 8.130 0.000 0.000) 8.130 5.706 ( -1.436 0.000 0.000) 1.436 5.764 ( 0.222 0.000 0.000) 0.222 5.776 ( -1.356 0.000 0.000) 1.356 6.529 ( 9.511 0.000 0.000) 9.511 6.701 ( -7.099 0.000 0.000) 7.099 7.005 ( 0.417 0.000 0.000) 0.417 7.026 ( -1.643 0.000 0.000) 1.643 7.208 ( 4.805 0.000 0.000) 4.805 7.295 ( -3.583 0.000 0.000) 3.583 ======================= Grid point 7 (5/84) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 0.000 18.950 0.000) 18.950 0.448 ( 0.000 20.471 0.000) 20.471 0.718 ( 0.000 32.392 0.000) 32.392 1.156 ( 0.000 -10.982 0.000) 10.982 1.181 ( 0.000 -16.571 0.000) 16.571 1.791 ( 0.000 -14.522 0.000) 14.522 1.888 ( 0.000 2.577 0.000) 2.577 1.912 ( 0.000 14.405 0.000) 14.405 1.971 ( 0.000 -0.961 0.000) 0.961 2.196 ( 0.000 6.477 0.000) 6.477 2.531 ( 0.000 -12.066 0.000) 12.066 2.731 ( 0.000 -16.016 0.000) 16.016 3.238 ( 0.000 4.937 0.000) 4.937 3.330 ( 0.000 3.048 0.000) 3.048 3.381 ( 0.000 1.459 0.000) 1.459 3.433 ( 0.000 7.179 0.000) 7.179 3.486 ( 0.000 -3.323 0.000) 3.323 3.653 ( 0.000 -1.953 0.000) 1.953 3.655 ( 0.000 4.439 0.000) 4.439 3.816 ( 0.000 -2.351 0.000) 2.351 4.007 ( 0.000 -0.130 0.000) 0.130 4.008 ( 0.000 -0.112 0.000) 0.112 4.275 ( 0.000 1.643 0.000) 1.643 4.356 ( 0.000 -1.358 0.000) 1.358 4.744 ( 0.000 2.559 0.000) 2.559 4.859 ( 0.000 7.997 0.000) 7.997 4.902 ( 0.000 -3.660 0.000) 3.660 5.062 ( 0.000 2.070 0.000) 2.070 5.210 ( 0.000 -3.693 0.000) 3.693 5.247 ( 0.000 -7.445 0.000) 7.445 5.298 ( 0.000 3.067 0.000) 3.067 5.375 ( 0.000 3.895 0.000) 3.895 5.383 ( 0.000 1.178 0.000) 1.178 5.419 ( 0.000 -1.759 0.000) 1.759 5.439 ( 0.000 2.560 0.000) 2.560 5.791 ( 0.000 4.553 0.000) 4.553 5.914 ( 0.000 -6.841 0.000) 6.841 6.245 ( 0.000 -6.772 0.000) 6.772 6.963 ( 0.000 -0.256 0.000) 0.256 6.967 ( 0.000 -1.779 0.000) 1.779 7.277 ( 0.000 10.430 0.000) 10.430 7.627 ( 0.000 -4.605 0.000) 4.605 ======================= Grid point 8 (6/84) ======================= q-point: ( 0.14 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 11.486 11.965 0.000) 16.586 0.563 ( 9.595 15.033 0.000) 17.834 1.077 ( 26.195 20.830 0.000) 33.468 1.153 ( -0.405 -9.304 0.000) 9.312 1.190 ( 1.016 -16.056 0.000) 16.088 1.659 ( -6.325 6.624 0.000) 9.159 1.869 ( -4.328 -0.628 0.000) 4.373 1.948 ( 5.889 1.659 0.000) 6.118 2.007 ( 3.643 -0.741 0.000) 3.718 2.298 ( -5.594 -8.035 0.000) 9.790 2.401 ( 1.728 -3.423 0.000) 3.835 2.774 ( -1.390 -11.134 0.000) 11.220 3.083 ( -6.078 9.125 0.000) 10.964 3.272 ( -10.834 1.474 0.000) 10.934 3.354 ( 2.675 -0.952 0.000) 2.840 3.365 ( -12.270 -2.146 0.000) 12.457 3.580 ( 6.213 5.433 0.000) 8.254 3.613 ( 0.313 2.430 0.000) 2.450 3.702 ( 2.563 -0.249 0.000) 2.575 3.714 ( -3.473 -1.518 0.000) 3.790 3.950 ( -6.514 14.390 0.000) 15.796 4.153 ( 10.827 0.967 0.000) 10.870 4.217 ( 13.098 -1.471 0.000) 13.181 4.221 ( -10.434 -1.509 0.000) 10.542 4.731 ( -1.144 2.970 0.000) 3.183 4.872 ( -13.761 7.545 0.000) 15.694 4.906 ( 0.515 -3.999 0.000) 4.032 4.939 ( 1.996 3.055 0.000) 3.649 5.136 ( -11.329 0.565 0.000) 11.344 5.223 ( -8.064 0.933 0.000) 8.117 5.268 ( -2.803 3.222 0.000) 4.271 5.305 ( 4.696 5.000 0.000) 6.860 5.391 ( -2.625 -1.752 0.000) 3.156 5.482 ( 5.494 -3.782 0.000) 6.670 5.642 ( 7.129 -9.977 0.000) 12.262 5.870 ( 5.045 3.879 0.000) 6.364 5.927 ( 7.655 -8.696 0.000) 11.586 6.479 ( 10.935 -17.867 0.000) 20.948 6.971 ( 1.333 -0.285 0.000) 1.363 6.981 ( 1.186 -1.906 0.000) 2.245 7.268 ( -0.994 10.353 0.000) 10.401 7.542 ( -5.705 1.389 0.000) 5.872 ======================= Grid point 9 (7/84) ======================= q-point: ( 0.29 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 9.998 8.038 0.000) 12.828 0.796 ( 15.469 3.908 0.000) 15.955 1.130 ( -2.063 -5.573 0.000) 5.942 1.231 ( 3.545 -11.238 0.000) 11.784 1.446 ( 0.637 8.682 0.000) 8.706 1.667 ( 3.588 5.735 0.000) 6.765 1.787 ( 3.972 4.091 0.000) 5.702 2.071 ( -10.041 -13.802 0.000) 17.068 2.120 ( 9.647 0.196 0.000) 9.649 2.134 ( 9.979 -0.350 0.000) 9.985 2.449 ( -0.827 3.428 0.000) 3.526 2.710 ( -1.945 -3.840 0.000) 4.304 2.982 ( -16.143 1.424 0.000) 16.206 3.062 ( -16.173 -1.560 0.000) 16.248 3.144 ( 10.849 8.121 0.000) 13.552 3.411 ( 2.205 -2.019 0.000) 2.989 3.621 ( -1.799 -0.814 0.000) 1.974 3.654 ( 2.774 1.006 0.000) 2.951 3.700 ( 0.996 -0.739 0.000) 1.241 3.723 ( 1.247 -1.288 0.000) 1.793 4.017 ( 4.136 4.642 0.000) 6.217 4.080 ( -0.374 4.019 0.000) 4.036 4.358 ( 8.534 1.413 0.000) 8.651 4.467 ( 10.077 -3.273 0.000) 10.595 4.586 ( -13.064 5.876 0.000) 14.325 4.711 ( 0.108 4.643 0.000) 4.645 4.779 ( -15.468 -2.801 0.000) 15.719 4.929 ( 1.763 -4.872 0.000) 5.181 4.940 ( -6.385 0.944 0.000) 6.454 5.010 ( -10.599 0.593 0.000) 10.616 5.188 ( -4.750 3.761 0.000) 6.059 5.314 ( -4.815 -1.679 0.000) 5.099 5.487 ( 10.500 7.749 0.000) 13.050 5.593 ( 4.814 -2.876 0.000) 5.608 5.715 ( 2.072 -5.541 0.000) 5.916 5.930 ( 0.646 8.374 0.000) 8.399 6.153 ( 11.666 -11.865 0.000) 16.640 6.576 ( -0.255 -15.604 0.000) 15.606 6.996 ( 1.346 0.039 0.000) 1.347 7.047 ( 4.583 -2.791 0.000) 5.366 7.233 ( -2.207 9.810 0.000) 10.055 7.435 ( -4.907 2.603 0.000) 5.555 ======================= Grid point 10 (8/84) ======================= q-point: ( 0.43 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 7.069 2.758 0.000) 7.588 1.065 ( -4.280 -1.537 0.000) 4.548 1.104 ( 13.854 0.652 0.000) 13.869 1.314 ( -2.035 -7.071 0.000) 7.358 1.363 ( 0.738 8.034 0.000) 8.068 1.525 ( -10.156 5.550 0.000) 11.574 1.901 ( 1.298 -10.876 0.000) 10.953 1.959 ( -3.441 -11.772 0.000) 12.265 2.345 ( 13.051 0.786 0.000) 13.075 2.400 ( 14.766 -1.303 0.000) 14.823 2.547 ( 10.015 10.720 0.000) 14.670 2.648 ( -15.883 1.351 0.000) 15.940 2.684 ( -2.427 6.302 0.000) 6.753 2.725 ( -16.398 -1.535 0.000) 16.470 3.335 ( 5.245 4.445 0.000) 6.875 3.460 ( -4.889 -3.776 0.000) 6.178 3.578 ( 8.715 1.023 0.000) 8.774 3.704 ( 1.809 0.407 0.000) 1.854 3.719 ( 0.339 -0.152 0.000) 0.372 3.753 ( -2.639 0.181 0.000) 2.646 4.031 ( 3.190 -0.930 0.000) 3.322 4.138 ( -1.513 -2.129 0.000) 2.612 4.394 ( -3.507 6.612 0.000) 7.485 4.480 ( -10.833 -0.554 0.000) 10.847 4.492 ( 4.675 0.829 0.000) 4.748 4.555 ( -1.027 -1.698 0.000) 1.984 4.801 ( 8.012 2.704 0.000) 8.456 4.840 ( -2.874 -0.774 0.000) 2.977 4.851 ( -4.261 -0.595 0.000) 4.302 4.938 ( -3.212 -2.990 0.000) 4.389 5.121 ( 0.566 2.290 0.000) 2.359 5.203 ( -5.621 -1.148 0.000) 5.737 5.641 ( 3.802 0.349 0.000) 3.818 5.671 ( 1.369 -0.506 0.000) 1.460 5.778 ( 5.551 3.590 0.000) 6.611 5.893 ( -4.204 8.451 0.000) 9.439 6.367 ( 8.926 -12.078 0.000) 15.019 6.513 ( -5.327 -13.195 0.000) 14.229 7.038 ( 2.782 2.053 0.000) 3.458 7.095 ( -1.534 1.065 0.000) 1.867 7.232 ( 3.655 4.270 0.000) 5.620 7.333 ( -5.198 1.818 0.000) 5.507 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 0.000 -18.375 0.000) 18.375 0.799 ( 0.000 18.375 0.000) 18.375 0.851 ( 0.000 -17.196 0.000) 17.196 0.851 ( 0.000 17.196 0.000) 17.196 1.353 ( 0.000 -26.002 0.000) 26.002 1.353 ( 0.000 26.002 0.000) 26.002 1.940 ( 0.000 -2.049 0.000) 2.049 1.940 ( 0.000 2.049 0.000) 2.049 2.219 ( 0.000 -13.584 0.000) 13.584 2.219 ( 0.000 13.584 0.000) 13.584 2.425 ( 0.000 -11.646 0.000) 11.646 2.425 ( 0.000 11.646 0.000) 11.646 3.320 ( 0.000 -2.471 0.000) 2.471 3.320 ( 0.000 2.471 0.000) 2.471 3.424 ( 0.000 -2.560 0.000) 2.560 3.424 ( 0.000 2.560 0.000) 2.560 3.580 ( 0.000 -5.193 0.000) 5.193 3.580 ( 0.000 5.193 0.000) 5.193 3.747 ( 0.000 -4.012 0.000) 4.012 3.747 ( 0.000 4.012 0.000) 4.012 4.006 ( 0.000 -0.052 0.000) 0.052 4.006 ( 0.000 0.052 0.000) 0.052 4.317 ( 0.000 -2.114 0.000) 2.114 4.317 ( 0.000 2.114 0.000) 2.114 4.816 ( 0.000 -4.036 0.000) 4.036 4.816 ( 0.000 4.036 0.000) 4.036 5.057 ( 0.000 -9.388 0.000) 9.388 5.057 ( 0.000 9.388 0.000) 9.388 5.131 ( 0.000 -3.418 0.000) 3.418 5.131 ( 0.000 3.418 0.000) 3.418 5.366 ( 0.000 -3.074 0.000) 3.074 5.366 ( 0.000 3.074 0.000) 3.074 5.404 ( 0.000 -0.317 0.000) 0.317 5.404 ( 0.000 0.317 0.000) 0.317 5.599 ( 0.000 -11.681 0.000) 11.681 5.599 ( 0.000 11.681 0.000) 11.681 6.055 ( 0.000 -10.388 0.000) 10.388 6.055 ( 0.000 10.388 0.000) 10.388 6.956 ( 0.000 -0.218 0.000) 0.218 6.956 ( 0.000 0.218 0.000) 0.218 7.485 ( 0.000 -8.632 0.000) 8.632 7.485 ( 0.000 8.632 0.000) 8.632 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 3.829 -16.993 0.000) 17.419 0.829 ( 3.829 16.993 0.000) 17.419 0.891 ( 3.511 -14.759 0.000) 15.171 0.891 ( 3.511 14.759 0.000) 15.171 1.515 ( 12.648 -17.473 0.000) 21.570 1.515 ( 12.648 17.473 0.000) 21.570 1.983 ( 4.414 -1.482 0.000) 4.656 1.983 ( 4.414 1.482 0.000) 4.656 2.029 ( -11.773 -13.170 0.000) 17.665 2.029 ( -11.773 13.170 0.000) 17.665 2.519 ( 3.060 -10.731 0.000) 11.159 2.519 ( 3.060 10.731 0.000) 11.159 3.256 ( -1.833 -6.885 0.000) 7.125 3.256 ( -1.833 6.885 0.000) 7.125 3.314 ( -11.115 -2.352 0.000) 11.361 3.314 ( -11.115 2.352 0.000) 11.361 3.669 ( -2.062 -2.581 0.000) 3.304 3.669 ( -2.062 2.581 0.000) 3.304 3.676 ( 4.490 -2.613 0.000) 5.195 3.676 ( 4.490 2.613 0.000) 5.195 4.152 ( -8.686 -5.637 0.000) 10.355 4.152 ( -8.686 5.637 0.000) 10.355 4.182 ( 11.820 -1.649 0.000) 11.934 4.182 ( 11.820 1.649 0.000) 11.934 4.812 ( -0.224 -4.442 0.000) 4.447 4.812 ( -0.224 4.442 0.000) 4.447 4.972 ( -10.685 -2.486 0.000) 10.971 4.972 ( -10.685 2.486 0.000) 10.971 5.187 ( -3.663 -4.946 0.000) 6.155 5.187 ( -3.663 4.946 0.000) 6.155 5.339 ( -2.626 -3.103 0.000) 4.066 5.339 ( -2.626 3.103 0.000) 4.066 5.442 ( 8.320 -1.229 0.000) 8.410 5.442 ( 8.320 1.229 0.000) 8.410 5.576 ( 2.421 -11.307 0.000) 11.564 5.576 ( 2.421 11.307 0.000) 11.564 6.165 ( 7.069 -13.595 0.000) 15.323 6.165 ( 7.069 13.595 0.000) 15.323 6.966 ( 1.084 -0.134 0.000) 1.092 6.966 ( 1.084 0.134 0.000) 1.092 7.464 ( -2.093 -7.366 0.000) 7.658 7.464 ( -2.093 7.366 0.000) 7.658 ======================= Grid point 18 (11/84) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 9.088 -11.497 0.000) 14.655 0.965 ( 9.088 11.497 0.000) 14.655 0.968 ( 3.392 -9.181 0.000) 9.787 0.968 ( 3.392 9.181 0.000) 9.787 1.687 ( 0.112 -9.378 0.000) 9.379 1.687 ( 0.112 9.378 0.000) 9.379 1.841 ( -5.791 -3.258 0.000) 6.645 1.841 ( -5.791 3.258 0.000) 6.645 2.126 ( 9.571 -0.375 0.000) 9.578 2.126 ( 9.571 0.375 0.000) 9.578 2.567 ( 5.057 -7.949 0.000) 9.421 2.567 ( 5.057 7.949 0.000) 9.421 3.021 ( -16.155 -2.102 0.000) 16.291 3.021 ( -16.155 2.102 0.000) 16.291 3.312 ( 6.076 -7.086 0.000) 9.334 3.312 ( 6.076 7.086 0.000) 9.334 3.661 ( -3.891 -3.723 0.000) 5.386 3.661 ( -3.891 3.723 0.000) 5.386 3.679 ( 1.853 -1.224 0.000) 2.221 3.679 ( 1.853 1.224 0.000) 2.221 4.106 ( 1.701 -2.505 0.000) 3.028 4.106 ( 1.701 2.505 0.000) 3.028 4.402 ( 8.808 -2.658 0.000) 9.200 4.402 ( 8.808 2.658 0.000) 9.200 4.702 ( -14.406 -4.440 0.000) 15.075 4.702 ( -14.406 4.440 0.000) 15.075 4.818 ( 1.270 -5.325 0.000) 5.474 4.818 ( 1.270 5.325 0.000) 5.474 4.988 ( -10.396 -2.651 0.000) 10.729 4.988 ( -10.396 2.651 0.000) 10.729 5.263 ( -4.614 -3.100 0.000) 5.559 5.263 ( -4.614 3.100 0.000) 5.559 5.594 ( 3.690 -3.490 0.000) 5.079 5.594 ( 3.690 3.490 0.000) 5.079 5.752 ( 12.167 -14.714 0.000) 19.093 5.752 ( 12.167 14.714 0.000) 19.093 6.262 ( 1.939 -13.723 0.000) 13.859 6.262 ( 1.939 13.723 0.000) 13.859 7.007 ( 3.006 -1.093 0.000) 3.198 7.007 ( 3.006 1.093 0.000) 3.198 7.402 ( -3.777 -5.398 0.000) 6.588 7.402 ( -3.777 5.398 0.000) 6.588 ======================= Grid point 20 (12/84) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 1.204 -3.003 0.000) 3.236 1.016 ( 1.204 3.003 0.000) 3.236 1.162 ( 8.218 -5.366 0.000) 9.815 1.162 ( 8.218 5.366 0.000) 9.815 1.591 ( -5.915 -9.898 0.000) 11.531 1.591 ( -5.915 9.898 0.000) 11.531 1.736 ( -3.857 -6.893 0.000) 7.898 1.736 ( -3.857 6.893 0.000) 7.898 2.369 ( 13.862 -1.436 0.000) 13.936 2.369 ( 13.862 1.436 0.000) 13.936 2.685 ( -16.142 -2.017 0.000) 16.268 2.685 ( -16.142 2.017 0.000) 16.268 2.727 ( 6.906 -4.023 0.000) 7.993 2.727 ( 6.906 4.023 0.000) 7.993 3.382 ( -0.834 -1.766 0.000) 1.952 3.382 ( -0.834 1.766 0.000) 1.952 3.684 ( 7.208 -6.540 0.000) 9.733 3.684 ( 7.208 6.540 0.000) 9.733 3.714 ( 1.079 -0.395 0.000) 1.149 3.714 ( 1.079 0.395 0.000) 1.149 4.065 ( -6.789 -4.505 0.000) 8.147 4.065 ( -6.789 4.505 0.000) 8.147 4.480 ( -4.869 -1.068 0.000) 4.985 4.480 ( -4.869 1.068 0.000) 4.985 4.518 ( 2.536 -1.571 0.000) 2.983 4.518 ( 2.536 1.571 0.000) 2.983 4.835 ( -4.043 -0.575 0.000) 4.084 4.835 ( -4.043 0.575 0.000) 4.084 4.868 ( 2.745 -3.422 0.000) 4.387 4.868 ( 2.745 3.422 0.000) 4.387 5.169 ( -3.588 -2.044 0.000) 4.129 5.169 ( -3.588 2.044 0.000) 4.129 5.643 ( 1.239 -1.167 0.000) 1.702 5.643 ( 1.239 1.167 0.000) 1.702 5.951 ( 6.095 -8.083 0.000) 10.124 5.951 ( 6.095 8.083 0.000) 10.124 6.257 ( -1.463 -7.820 0.000) 7.956 6.257 ( -1.463 7.820 0.000) 7.956 7.075 ( 2.772 -1.595 0.000) 3.198 7.075 ( 2.772 1.595 0.000) 3.198 7.325 ( -2.888 -2.827 0.000) 4.042 7.325 ( -2.888 2.827 0.000) 4.042 ======================= Grid point 35 (13/84) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 0.000 0.000 17.732) 17.732 0.423 ( 0.000 0.000 21.415) 21.415 0.772 ( 0.000 0.000 38.256) 38.256 1.351 ( 0.000 0.000 -0.597) 0.597 1.392 ( 0.000 0.000 10.140) 10.140 1.678 ( 0.000 0.000 -8.921) 8.921 1.770 ( 0.000 0.000 8.912) 8.912 2.018 ( 0.000 0.000 -1.258) 1.258 2.166 ( 0.000 0.000 13.833) 13.833 2.358 ( 0.000 0.000 22.260) 22.260 2.630 ( 0.000 0.000 -4.051) 4.051 2.850 ( 0.000 0.000 -2.341) 2.341 3.111 ( 0.000 0.000 -3.644) 3.644 3.165 ( 0.000 0.000 0.766) 0.766 3.368 ( 0.000 0.000 -4.049) 4.049 3.378 ( 0.000 0.000 -0.022) 0.022 3.578 ( 0.000 0.000 7.839) 7.839 3.623 ( 0.000 0.000 3.192) 3.192 3.697 ( 0.000 0.000 3.003) 3.003 3.705 ( 0.000 0.000 12.126) 12.126 3.957 ( 0.000 0.000 4.829) 4.829 4.022 ( 0.000 0.000 4.946) 4.946 4.062 ( 0.000 0.000 5.176) 5.176 4.279 ( 0.000 0.000 -7.339) 7.339 4.718 ( 0.000 0.000 -4.169) 4.169 4.804 ( 0.000 0.000 -12.457) 12.457 4.877 ( 0.000 0.000 -0.812) 0.812 5.004 ( 0.000 0.000 -3.685) 3.685 5.238 ( 0.000 0.000 -3.771) 3.771 5.281 ( 0.000 0.000 0.545) 0.545 5.337 ( 0.000 0.000 2.022) 2.022 5.348 ( 0.000 0.000 0.751) 0.751 5.364 ( 0.000 0.000 -1.429) 1.429 5.462 ( 0.000 0.000 7.621) 7.621 5.718 ( 0.000 0.000 3.924) 3.924 5.760 ( 0.000 0.000 -5.936) 5.936 6.120 ( 0.000 0.000 7.040) 7.040 6.925 ( 0.000 0.000 -2.679) 2.679 6.946 ( 0.000 0.000 -1.989) 1.989 7.008 ( 0.000 0.000 -2.099) 2.099 7.096 ( 0.000 0.000 -1.245) 1.245 7.180 ( 0.000 0.000 -2.303) 2.303 ======================= Grid point 36 (14/84) ======================= q-point: ( 0.14 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 12.300 0.000 15.067) 19.450 0.593 ( 15.015 0.000 14.021) 20.544 1.030 ( 22.077 0.000 23.596) 32.314 1.343 ( -1.190 0.000 4.595) 4.747 1.433 ( 3.642 0.000 6.093) 7.098 1.547 ( -6.170 0.000 -0.293) 6.177 1.826 ( -3.324 0.000 -0.590) 3.377 1.992 ( 3.256 0.000 2.923) 4.375 2.187 ( 3.104 0.000 15.263) 15.576 2.486 ( 4.720 0.000 13.849) 14.632 2.498 ( -10.322 0.000 -2.796) 10.694 2.808 ( -5.380 0.000 -3.589) 6.468 2.939 ( -3.140 0.000 1.227) 3.371 3.291 ( 6.116 0.000 0.563) 6.142 3.298 ( -7.620 0.000 -1.920) 7.858 3.424 ( -12.920 0.000 6.722) 14.564 3.537 ( 10.241 0.000 -2.234) 10.482 3.618 ( 1.172 0.000 3.291) 3.494 3.705 ( 1.350 0.000 1.042) 1.705 3.783 ( 7.467 0.000 11.254) 13.506 3.857 ( -4.060 0.000 10.142) 10.924 4.146 ( 11.112 0.000 0.397) 11.119 4.161 ( -10.351 0.000 -5.971) 11.950 4.295 ( 12.606 0.000 5.287) 13.670 4.687 ( -0.372 0.000 -4.072) 4.089 4.692 ( -7.192 0.000 -8.023) 10.774 4.887 ( -3.218 0.000 -2.113) 3.850 5.032 ( -0.493 0.000 6.049) 6.069 5.145 ( -8.483 0.000 2.462) 8.833 5.229 ( -8.771 0.000 0.478) 8.784 5.230 ( 2.735 0.000 -2.917) 3.999 5.312 ( 0.647 0.000 3.751) 3.807 5.460 ( -1.473 0.000 5.390) 5.587 5.555 ( 7.956 0.000 -2.239) 8.265 5.707 ( 0.127 0.000 2.873) 2.876 5.771 ( 0.889 0.000 -2.329) 2.493 6.169 ( 4.455 0.000 2.950) 5.343 6.893 ( -5.478 0.000 -2.277) 5.932 6.944 ( 1.587 0.000 -2.919) 3.322 7.017 ( 1.091 0.000 -2.506) 2.734 7.040 ( -0.763 0.000 -3.636) 3.715 7.246 ( 1.758 0.000 -7.911) 8.103 ======================= Grid point 37 (15/84) ======================= q-point: ( 0.29 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 14.704 0.000 8.129) 16.801 0.873 ( 12.500 0.000 15.262) 19.728 1.308 ( -2.005 0.000 9.071) 9.290 1.312 ( 0.367 0.000 4.928) 4.942 1.488 ( 0.399 0.000 5.201) 5.217 1.590 ( 2.528 0.000 0.825) 2.659 1.748 ( 8.296 0.000 2.821) 8.762 2.156 ( 10.457 0.000 3.070) 10.898 2.287 ( -9.117 0.000 -1.504) 9.240 2.306 ( 7.699 0.000 16.233) 17.966 2.422 ( -4.734 0.000 6.685) 8.191 2.643 ( -9.534 0.000 -5.320) 10.917 3.058 ( -14.503 0.000 -0.709) 14.521 3.081 ( 11.664 0.000 4.721) 12.583 3.146 ( -13.557 0.000 11.864) 18.015 3.447 ( 9.410 0.000 2.134) 9.649 3.639 ( -2.381 0.000 -0.646) 2.467 3.699 ( 5.593 0.000 3.345) 6.517 3.718 ( 0.937 0.000 0.785) 1.223 3.825 ( -0.097 0.000 9.997) 9.997 3.940 ( -0.347 0.000 -3.043) 3.063 4.018 ( 5.852 0.000 3.194) 6.667 4.349 ( 7.791 0.000 0.814) 7.833 4.430 ( -4.438 0.000 -4.310) 6.186 4.645 ( 6.962 0.000 7.578) 10.291 4.654 ( -3.288 0.000 -3.776) 5.007 4.746 ( -9.328 0.000 -4.132) 10.202 4.913 ( -10.606 0.000 0.726) 10.631 4.962 ( -4.841 0.000 7.362) 8.811 5.164 ( 0.885 0.000 6.927) 6.983 5.267 ( -4.989 0.000 8.867) 10.174 5.379 ( 8.510 0.000 -2.175) 8.784 5.399 ( -2.843 0.000 5.579) 6.261 5.653 ( 1.953 0.000 -4.018) 4.468 5.725 ( 1.115 0.000 -1.110) 1.574 5.789 ( 0.422 0.000 0.194) 0.464 6.293 ( 7.438 0.000 -3.201) 8.098 6.765 ( -6.596 0.000 -6.002) 8.918 6.969 ( 0.526 0.000 -3.012) 3.057 7.025 ( -1.194 0.000 -3.906) 4.084 7.066 ( 3.598 0.000 -3.956) 5.347 7.250 ( -0.953 0.000 -8.198) 8.253 ======================= Grid point 38 (16/84) ======================= q-point: ( 0.43 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 8.550 0.000 14.404) 16.751 1.122 ( 9.063 0.000 3.357) 9.665 1.262 ( -2.268 0.000 14.724) 14.898 1.280 ( -2.032 0.000 3.353) 3.921 1.451 ( -1.909 0.000 4.112) 4.534 1.496 ( -5.390 0.000 2.936) 6.138 2.008 ( 8.198 0.000 -1.086) 8.269 2.135 ( -6.251 0.000 -1.045) 6.338 2.297 ( 4.875 0.000 0.452) 4.895 2.453 ( 12.907 0.000 4.485) 13.664 2.453 ( -8.784 0.000 -4.734) 9.979 2.602 ( 14.805 0.000 15.562) 21.480 2.748 ( -15.249 0.000 1.121) 15.290 2.880 ( -12.560 0.000 14.808) 19.417 3.282 ( 8.580 0.000 1.783) 8.763 3.485 ( -10.686 0.000 0.814) 10.717 3.645 ( 7.643 0.000 2.969) 8.199 3.729 ( -1.255 0.000 -0.953) 1.575 3.776 ( 2.985 0.000 5.375) 6.148 3.821 ( -0.912 0.000 8.900) 8.946 3.989 ( 8.918 0.000 -1.014) 8.976 4.227 ( 10.945 0.000 0.465) 10.955 4.238 ( -12.386 0.000 0.205) 12.387 4.441 ( -3.276 0.000 -1.753) 3.715 4.507 ( -6.126 0.000 -2.664) 6.680 4.566 ( -4.757 0.000 -4.327) 6.431 4.775 ( 3.890 0.000 4.225) 5.743 4.863 ( -4.670 0.000 7.058) 8.463 4.925 ( 9.274 0.000 7.119) 11.692 5.122 ( -8.851 0.000 9.642) 13.088 5.211 ( 3.528 0.000 9.030) 9.694 5.301 ( -4.922 0.000 7.419) 8.903 5.571 ( 7.637 0.000 -3.353) 8.341 5.661 ( -1.240 0.000 -4.414) 4.585 5.742 ( 0.615 0.000 -1.809) 1.910 5.770 ( -2.045 0.000 -0.323) 2.070 6.459 ( 8.404 0.000 -7.094) 10.998 6.623 ( -7.437 0.000 -8.070) 10.974 6.976 ( 0.489 0.000 -2.904) 2.945 6.995 ( -1.413 0.000 -3.062) 3.372 7.146 ( 3.862 0.000 -5.710) 6.894 7.214 ( -2.602 0.000 -7.203) 7.658 ======================= Grid point 42 (17/84) ======================= q-point: ( 0.00 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 0.000 14.267 11.164) 18.116 0.560 ( 0.000 13.842 11.962) 18.294 1.055 ( 0.000 19.885 26.828) 33.394 1.197 ( 0.000 -13.030 2.009) 13.184 1.235 ( 0.000 -12.698 6.018) 14.052 1.683 ( 0.000 -2.654 -2.127) 3.401 1.915 ( 0.000 10.259 3.813) 10.945 2.049 ( 0.000 2.105 2.476) 3.250 2.147 ( 0.000 0.911 14.453) 14.482 2.323 ( 0.000 -1.221 17.575) 17.617 2.503 ( 0.000 -10.051 -1.446) 10.154 2.700 ( 0.000 -13.776 -2.526) 14.006 3.178 ( 0.000 4.797 -4.351) 6.476 3.312 ( 0.000 -0.508 -2.158) 2.217 3.373 ( 0.000 10.877 -2.771) 11.224 3.499 ( 0.000 3.297 8.684) 9.289 3.596 ( 0.000 -2.366 5.878) 6.336 3.657 ( 0.000 -2.666 5.102) 5.757 3.746 ( 0.000 2.497 5.580) 6.113 3.754 ( 0.000 10.323 -13.139) 16.709 3.972 ( 0.000 2.140 4.718) 5.181 4.027 ( 0.000 1.858 -0.171) 1.866 4.053 ( 0.000 -0.831 4.582) 4.656 4.251 ( 0.000 -2.781 -8.287) 8.741 4.635 ( 0.000 -1.680 -2.855) 3.312 4.772 ( 0.000 -3.383 -10.637) 11.162 5.023 ( 0.000 2.200 -3.970) 4.539 5.038 ( 0.000 7.601 -0.994) 7.666 5.216 ( 0.000 -0.986 -1.976) 2.208 5.256 ( 0.000 -0.672 -2.436) 2.527 5.303 ( 0.000 -3.140 3.219) 4.497 5.337 ( 0.000 -2.089 0.370) 2.122 5.428 ( 0.000 3.932 2.069) 4.443 5.480 ( 0.000 3.462 8.400) 9.085 5.641 ( 0.000 -6.497 3.824) 7.539 5.824 ( 0.000 8.708 2.596) 9.087 5.979 ( 0.000 -11.516 6.866) 13.408 6.379 ( 0.000 -19.415 9.323) 21.537 6.943 ( 0.000 -0.431 -1.967) 2.014 6.944 ( 0.000 -1.867 -2.248) 2.922 7.259 ( 0.000 9.921 -1.732) 10.071 7.490 ( 0.000 4.324 -9.657) 10.581 ======================= Grid point 43 (18/84) ======================= q-point: ( 0.14 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 9.949 7.310 11.624) 16.957 0.735 ( 11.542 11.823 11.770) 20.287 1.177 ( 0.569 -13.296 2.513) 13.543 1.244 ( 15.715 15.770 16.657) 27.805 1.300 ( 3.637 -10.748 9.291) 14.665 1.621 ( -3.546 3.476 -1.583) 5.212 1.857 ( -5.648 3.966 1.913) 7.162 2.050 ( 3.298 4.034 4.736) 7.041 2.178 ( 3.786 -0.198 15.381) 15.842 2.329 ( -11.954 -11.437 1.409) 16.603 2.469 ( 7.338 -1.656 11.046) 13.364 2.722 ( -2.181 -9.102 -3.819) 10.109 3.061 ( -3.468 8.040 -0.959) 8.808 3.303 ( -3.082 -1.351 -2.422) 4.146 3.366 ( -7.694 3.335 5.121) 9.825 3.454 ( -9.919 -1.751 4.689) 11.110 3.510 ( 4.478 5.401 -0.018) 7.016 3.689 ( 1.517 -1.464 0.242) 2.122 3.723 ( 0.281 5.343 0.964) 5.437 3.785 ( 4.312 0.054 6.978) 8.203 3.900 ( -0.653 5.075 4.077) 6.542 4.124 ( -2.338 -1.954 -5.168) 5.999 4.175 ( 6.505 1.280 0.219) 6.633 4.276 ( 11.502 -1.924 4.607) 12.538 4.666 ( 1.333 0.723 -4.429) 4.681 4.737 ( -5.133 0.495 -10.475) 11.676 4.931 ( -5.951 3.512 0.638) 6.939 5.009 ( -3.324 -0.272 2.681) 4.279 5.176 ( -9.535 -1.770 1.475) 9.810 5.201 ( -5.576 0.160 -2.304) 6.035 5.297 ( 3.857 4.752 -1.331) 6.264 5.311 ( 1.118 0.455 1.693) 2.079 5.461 ( 0.857 1.373 6.770) 6.961 5.520 ( 2.586 -0.441 4.585) 5.282 5.670 ( 2.489 -7.249 1.475) 7.805 5.860 ( 2.944 10.671 -0.829) 11.101 6.004 ( 3.645 -13.192 6.264) 15.051 6.472 ( 5.400 -19.385 -0.371) 20.126 6.947 ( 0.985 -0.462 -2.324) 2.566 6.957 ( 0.906 -1.860 -2.362) 3.141 7.239 ( -1.899 9.956 -2.839) 10.526 7.435 ( -4.195 5.074 -8.508) 10.758 ======================= Grid point 44 (19/84) ======================= q-point: ( 0.29 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 13.409 2.760 7.996) 15.854 0.958 ( 9.967 7.358 14.395) 18.992 1.213 ( 2.761 -8.599 5.227) 10.435 1.330 ( 0.172 -5.969 11.647) 13.088 1.468 ( -0.724 6.879 3.035) 7.553 1.639 ( 2.006 3.545 -1.857) 4.477 1.790 ( 4.285 2.568 1.501) 5.216 2.080 ( -10.006 -12.975 1.198) 16.429 2.191 ( 8.574 3.085 5.055) 10.420 2.304 ( 7.862 -0.268 15.631) 17.499 2.498 ( -1.652 2.187 5.252) 5.924 2.637 ( -3.651 -1.117 -4.141) 5.632 3.077 ( -14.250 1.414 3.031) 14.637 3.104 ( -7.916 0.580 4.805) 9.278 3.205 ( 5.890 4.838 8.291) 11.263 3.413 ( 2.485 -2.680 0.644) 3.711 3.581 ( 0.855 -2.187 -1.961) 3.060 3.682 ( -0.421 -1.708 0.113) 1.763 3.767 ( 2.776 2.002 5.698) 6.647 3.832 ( 0.859 -0.135 9.704) 9.742 3.967 ( 2.267 3.941 -3.502) 5.739 4.073 ( 3.584 3.035 1.346) 4.885 4.366 ( 7.450 1.503 0.763) 7.638 4.438 ( -0.677 0.015 -2.477) 2.568 4.617 ( -2.454 -0.548 -0.768) 2.629 4.682 ( 0.694 0.091 -2.679) 2.769 4.758 ( -10.492 1.527 -1.141) 10.664 4.881 ( -7.598 -2.517 1.580) 8.159 4.989 ( -5.383 2.609 7.385) 9.504 5.132 ( -1.858 -2.575 5.587) 6.426 5.294 ( -2.816 2.198 7.488) 8.296 5.376 ( -0.746 -1.081 3.128) 3.393 5.490 ( 5.598 8.328 1.508) 10.148 5.580 ( 3.190 -1.605 -0.278) 3.582 5.709 ( 1.402 -5.399 -0.815) 5.637 5.899 ( 0.027 8.771 -2.595) 9.147 6.139 ( 8.607 -11.331 -1.359) 14.294 6.518 ( -0.996 -15.558 -5.588) 16.561 6.968 ( 1.046 -0.103 -2.765) 2.958 7.005 ( 3.586 -2.434 -3.840) 5.790 7.188 ( -2.650 9.328 -4.378) 10.640 7.349 ( -4.153 3.858 -7.484) 9.389 ======================= Grid point 45 (20/84) ======================= q-point: ( 0.43 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 8.196 1.944 11.963) 14.631 1.146 ( 8.792 2.468 7.369) 11.735 1.237 ( -0.347 -2.239 13.910) 14.093 1.355 ( -5.982 -2.733 4.561) 8.003 1.390 ( 4.373 4.757 3.823) 7.508 1.543 ( -8.211 4.894 2.084) 9.784 1.891 ( 1.783 -9.862 -0.607) 10.040 1.945 ( -3.625 -12.355 -0.628) 12.891 2.361 ( 6.445 2.333 -0.012) 6.855 2.419 ( 5.487 -1.115 0.846) 5.663 2.575 ( -0.133 6.570 1.844) 6.825 2.657 ( 11.258 3.833 10.975) 16.183 2.773 ( -13.207 2.883 4.055) 14.113 2.886 ( -9.614 0.540 11.780) 15.215 3.342 ( 3.766 3.453 0.639) 5.149 3.461 ( -6.617 -3.322 -0.051) 7.404 3.591 ( 10.389 -0.570 2.684) 10.745 3.725 ( 0.126 -0.678 0.429) 0.812 3.815 ( 1.896 1.594 7.819) 8.202 3.841 ( -0.246 1.220 8.920) 9.006 4.011 ( 4.310 1.411 -1.537) 4.788 4.128 ( -2.458 -3.453 0.843) 4.321 4.352 ( -1.423 4.792 -2.428) 5.557 4.441 ( -4.073 0.053 -1.486) 4.336 4.491 ( -4.400 -0.733 -2.480) 5.104 4.548 ( -4.209 -1.715 -3.965) 6.032 4.786 ( 4.240 1.136 3.678) 5.727 4.859 ( -0.993 -0.708 5.164) 5.306 4.937 ( 4.283 1.438 8.557) 9.676 5.073 ( -5.375 -3.543 8.833) 10.930 5.250 ( 0.250 2.660 9.885) 10.240 5.306 ( -4.190 0.260 8.589) 9.560 5.607 ( 3.617 0.355 -3.347) 4.940 5.635 ( 1.096 -0.316 -3.345) 3.534 5.758 ( 4.373 2.721 -1.917) 5.495 5.857 ( -3.989 7.423 -3.254) 9.033 6.313 ( 7.870 -10.966 -5.408) 14.541 6.449 ( -5.262 -12.434 -6.490) 14.980 7.001 ( 2.220 1.510 -3.593) 4.485 7.046 ( -1.056 0.579 -4.681) 4.833 7.177 ( 2.723 4.526 -5.235) 7.437 7.261 ( -4.495 2.417 -6.602) 8.345 ======================= Grid point 49 (21/84) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 0.000 -13.526 5.526) 14.611 0.854 ( 0.000 13.526 5.526) 14.611 0.916 ( 0.000 -14.054 5.409) 15.059 0.916 ( 0.000 14.054 5.409) 15.059 1.479 ( 0.000 -16.515 12.305) 20.595 1.479 ( 0.000 16.515 12.305) 20.595 2.052 ( 0.000 -2.191 7.485) 7.800 2.052 ( 0.000 2.191 7.485) 7.800 2.270 ( 0.000 -10.297 7.176) 12.551 2.270 ( 0.000 10.297 7.176) 12.551 2.423 ( 0.000 -10.394 1.427) 10.491 2.423 ( 0.000 10.394 1.427) 10.491 3.268 ( 0.000 -3.235 -4.166) 5.275 3.268 ( 0.000 3.235 -4.166) 5.275 3.532 ( 0.000 -3.945 4.101) 5.691 3.532 ( 0.000 3.945 4.101) 5.691 3.578 ( 0.000 -4.611 6.437) 7.918 3.578 ( 0.000 4.611 6.437) 7.918 3.802 ( 0.000 -2.287 1.191) 2.578 3.802 ( 0.000 2.287 1.191) 2.578 4.026 ( 0.000 -1.790 2.764) 3.293 4.026 ( 0.000 1.790 2.764) 3.293 4.150 ( 0.000 -6.925 -10.551) 12.621 4.150 ( 0.000 6.925 -10.551) 12.621 4.676 ( 0.000 -4.523 -6.712) 8.094 4.676 ( 0.000 4.523 -6.712) 8.094 5.086 ( 0.000 -2.417 -4.171) 4.821 5.086 ( 0.000 2.417 -4.171) 4.821 5.233 ( 0.000 -2.142 7.124) 7.439 5.233 ( 0.000 2.142 7.124) 7.439 5.277 ( 0.000 -1.671 -4.109) 4.436 5.277 ( 0.000 1.671 -4.109) 4.436 5.503 ( 0.000 -2.998 4.123) 5.098 5.503 ( 0.000 2.998 4.123) 5.098 5.698 ( 0.000 -11.794 8.592) 14.592 5.698 ( 0.000 11.794 8.592) 14.592 6.065 ( 0.000 -12.488 1.765) 12.612 6.065 ( 0.000 12.488 1.765) 12.612 6.933 ( 0.000 -0.318 -2.248) 2.271 6.933 ( 0.000 0.318 -2.248) 2.271 7.443 ( 0.000 -6.616 -3.851) 7.655 7.443 ( 0.000 6.616 -3.851) 7.655 ======================= Grid point 51 (22/84) ======================= q-point: ( 0.14 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 3.665 -14.263 5.320) 15.658 0.866 ( 3.665 14.263 5.320) 15.658 1.027 ( 7.085 -14.108 9.598) 18.476 1.027 ( 7.085 14.108 9.598) 18.476 1.550 ( 6.080 -10.464 5.229) 13.183 1.550 ( 6.080 10.464 5.229) 13.183 2.023 ( -7.234 -9.516 1.989) 12.117 2.023 ( -7.234 9.516 1.989) 12.117 2.169 ( 1.283 -1.245 13.644) 13.760 2.169 ( 1.283 1.245 13.644) 13.760 2.519 ( 2.972 -7.360 1.788) 8.137 2.519 ( 2.972 7.360 1.788) 8.137 3.217 ( -1.287 -6.232 -2.743) 6.929 3.217 ( -1.287 6.232 -2.743) 6.929 3.411 ( -11.859 -1.746 7.488) 14.134 3.411 ( -11.859 1.746 7.488) 14.134 3.628 ( 2.746 -4.269 -0.233) 5.081 3.628 ( 2.746 4.269 -0.233) 5.081 3.780 ( 0.871 -0.782 4.847) 4.986 3.780 ( 0.871 0.782 4.847) 4.986 4.047 ( -2.869 -6.064 -5.695) 8.800 4.047 ( -2.869 6.064 -5.695) 8.800 4.218 ( 10.775 -2.881 2.803) 11.500 4.218 ( 10.775 2.881 2.803) 11.500 4.707 ( 0.118 -2.519 -7.448) 7.863 4.707 ( 0.118 2.519 -7.448) 7.863 4.998 ( -7.905 -2.095 0.951) 8.233 4.998 ( -7.905 2.095 0.951) 8.233 5.170 ( -4.847 -2.161 -1.624) 5.550 5.170 ( -4.847 2.161 -1.624) 5.550 5.328 ( 2.113 -0.897 -1.392) 2.684 5.328 ( 2.113 0.897 -1.392) 2.684 5.519 ( 3.320 -2.804 5.409) 6.939 5.519 ( 3.320 2.804 5.409) 6.939 5.692 ( 0.442 -12.758 9.740) 16.058 5.692 ( 0.442 12.758 9.740) 16.058 6.134 ( 4.965 -13.861 -2.368) 14.912 6.134 ( 4.965 13.861 -2.368) 14.912 6.941 ( 0.859 -0.217 -2.420) 2.577 6.941 ( 0.859 0.217 -2.420) 2.577 7.414 ( -2.744 -5.672 -4.627) 7.817 7.414 ( -2.744 5.672 -4.627) 7.817 ======================= Grid point 53 (23/84) ======================= q-point: ( 0.29 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 8.833 -9.235 5.580) 13.945 1.002 ( 8.833 9.235 5.580) 13.945 1.148 ( 4.560 -9.558 14.106) 17.639 1.148 ( 4.560 9.558 14.106) 17.639 1.657 ( 2.303 -5.499 -2.074) 6.312 1.657 ( 2.303 5.499 -2.074) 6.312 1.844 ( -8.064 -5.808 1.857) 10.110 1.844 ( -8.064 5.808 1.857) 10.110 2.271 ( 5.174 -3.217 10.993) 12.568 2.271 ( 5.174 3.217 10.993) 12.568 2.566 ( 4.957 -4.869 1.925) 7.210 2.566 ( 4.957 4.869 1.925) 7.210 3.098 ( -13.911 -0.717 5.700) 15.051 3.098 ( -13.911 0.717 5.700) 15.051 3.319 ( 6.356 -5.634 1.878) 8.699 3.319 ( 6.356 5.634 1.878) 8.699 3.616 ( -2.834 -3.954 -1.950) 5.241 3.616 ( -2.834 3.954 -1.950) 5.241 3.804 ( 1.722 -1.791 8.114) 8.486 3.804 ( 1.722 1.791 8.114) 8.486 4.072 ( 3.382 -3.608 -1.257) 5.103 4.072 ( 3.382 3.608 -1.257) 5.103 4.409 ( 5.501 -2.314 0.407) 5.981 4.409 ( 5.501 2.314 0.407) 5.981 4.643 ( -6.274 -2.604 -5.046) 8.462 4.643 ( -6.274 2.604 -5.046) 8.462 4.817 ( -6.322 -3.375 1.639) 7.351 4.817 ( -6.322 3.375 1.639) 7.351 5.064 ( -4.489 -3.813 5.873) 8.318 5.064 ( -4.489 3.813 5.873) 8.318 5.343 ( -1.190 -2.070 4.993) 5.534 5.343 ( -1.190 2.070 4.993) 5.534 5.581 ( 1.734 -3.827 -0.678) 4.256 5.581 ( 1.734 3.827 -0.678) 4.256 5.774 ( 7.224 -13.995 2.534) 15.952 5.774 ( 7.224 13.995 2.534) 15.952 6.210 ( 1.787 -13.133 -4.976) 14.157 6.210 ( 1.787 13.133 -4.976) 14.157 6.974 ( 2.394 -0.762 -3.195) 4.065 6.974 ( 2.394 0.762 -3.195) 4.065 7.341 ( -4.026 -4.361 -5.658) 8.200 7.341 ( -4.026 4.361 -5.658) 8.200 ======================= Grid point 55 (24/84) ======================= q-point: ( 0.43 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 5.142 -3.303 11.388) 12.924 1.173 ( 5.142 3.303 11.388) 12.924 1.228 ( 4.062 -5.128 9.093) 11.202 1.228 ( 4.062 5.128 9.093) 11.202 1.620 ( -4.253 -11.778 2.810) 12.834 1.620 ( -4.253 11.778 2.810) 12.834 1.713 ( -3.885 -8.357 -1.496) 9.336 1.713 ( -3.885 8.357 -1.496) 9.336 2.393 ( 6.926 -1.200 0.722) 7.066 2.393 ( 6.926 1.200 0.722) 7.066 2.673 ( -0.158 -2.257 5.388) 5.844 2.673 ( -0.158 2.257 5.388) 5.844 2.868 ( -4.475 -3.561 7.778) 9.655 2.868 ( -4.475 3.561 7.778) 9.655 3.383 ( -1.503 -2.181 0.203) 2.657 3.383 ( -1.503 2.181 0.203) 2.657 3.664 ( 7.844 -5.004 0.715) 9.332 3.664 ( 7.844 5.004 0.715) 9.332 3.842 ( 1.633 -0.955 9.384) 9.572 3.842 ( 1.633 0.955 9.384) 9.572 4.060 ( -5.605 -3.431 0.344) 6.581 4.060 ( -5.605 3.431 0.344) 6.581 4.425 ( -0.619 -2.165 -3.350) 4.037 4.425 ( -0.619 2.165 -3.350) 4.037 4.505 ( -4.492 -1.905 -2.802) 5.627 4.505 ( -4.492 1.905 -2.802) 5.627 4.824 ( 3.403 -2.214 3.690) 5.486 4.824 ( 3.403 2.214 3.690) 5.486 4.994 ( -2.298 -3.631 8.755) 9.753 4.994 ( -2.298 3.631 8.755) 9.753 5.297 ( -2.102 -1.394 10.254) 10.559 5.297 ( -2.102 1.394 10.254) 10.559 5.607 ( 0.775 -1.271 -3.359) 3.674 5.607 ( 0.775 1.271 -3.359) 3.674 5.910 ( 4.465 -7.099 -4.071) 9.322 5.910 ( 4.465 7.099 -4.071) 9.322 6.210 ( -0.928 -6.881 -4.522) 8.286 6.210 ( -0.928 6.881 -4.522) 8.286 7.029 ( 2.262 -1.227 -4.380) 5.080 7.029 ( 2.262 1.227 -4.380) 5.080 7.265 ( -2.715 -2.349 -5.749) 6.778 7.265 ( -2.715 2.349 -5.749) 6.778 ======================= Grid point 70 (25/84) ======================= q-point: ( 0.00 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 0.000 0.000 17.939) 17.939 0.836 ( 0.000 0.000 20.433) 20.433 1.350 ( 0.000 0.000 0.926) 0.926 1.483 ( 0.000 0.000 33.768) 33.768 1.523 ( 0.000 0.000 -7.203) 7.203 1.613 ( 0.000 0.000 10.872) 10.872 1.962 ( 0.000 0.000 -3.638) 3.638 2.013 ( 0.000 0.000 15.312) 15.312 2.483 ( 0.000 0.000 15.689) 15.689 2.593 ( 0.000 0.000 1.471) 1.471 2.791 ( 0.000 0.000 -3.473) 3.473 2.842 ( 0.000 0.000 20.650) 20.650 3.096 ( 0.000 0.000 7.309) 7.309 3.203 ( 0.000 0.000 3.439) 3.439 3.244 ( 0.000 0.000 -6.890) 6.890 3.401 ( 0.000 0.000 3.641) 3.641 3.659 ( 0.000 0.000 0.944) 0.944 3.759 ( 0.000 0.000 1.823) 1.823 3.802 ( 0.000 0.000 8.125) 8.125 3.855 ( 0.000 0.000 -2.220) 2.220 3.978 ( 0.000 0.000 4.458) 4.458 4.187 ( 0.000 0.000 6.232) 6.232 4.206 ( 0.000 0.000 9.152) 9.152 4.242 ( 0.000 0.000 8.353) 8.353 4.532 ( 0.000 0.000 -13.757) 13.757 4.640 ( 0.000 0.000 -3.119) 3.119 4.850 ( 0.000 0.000 -1.797) 1.797 4.902 ( 0.000 0.000 -6.516) 6.516 5.134 ( 0.000 0.000 -6.825) 6.825 5.244 ( 0.000 0.000 -3.925) 3.925 5.293 ( 0.000 0.000 -2.916) 2.916 5.404 ( 0.000 0.000 4.613) 4.613 5.405 ( 0.000 0.000 3.176) 3.176 5.612 ( 0.000 0.000 -7.906) 7.906 5.632 ( 0.000 0.000 9.016) 9.016 5.821 ( 0.000 0.000 5.722) 5.722 6.268 ( 0.000 0.000 7.159) 7.159 6.855 ( 0.000 0.000 -4.208) 4.208 6.889 ( 0.000 0.000 -3.761) 3.761 6.957 ( 0.000 0.000 -2.874) 2.874 7.061 ( 0.000 0.000 -2.180) 2.180 7.111 ( 0.000 0.000 -4.685) 4.685 ======================= Grid point 71 (26/84) ======================= q-point: ( 0.14 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 13.232 0.000 13.528) 18.924 0.903 ( 6.156 0.000 17.812) 18.846 1.381 ( 2.417 0.000 1.860) 3.050 1.501 ( -1.908 0.000 -0.985) 2.147 1.573 ( 7.279 0.000 24.725) 25.775 1.644 ( 3.095 0.000 11.724) 12.125 1.850 ( -6.176 0.000 1.660) 6.395 2.111 ( 6.648 0.000 10.888) 12.757 2.476 ( -9.429 0.000 1.480) 9.545 2.522 ( 3.791 0.000 15.772) 16.222 2.743 ( -5.729 0.000 -2.684) 6.326 2.773 ( -8.196 0.000 11.168) 13.853 3.074 ( 4.304 0.000 14.044) 14.689 3.203 ( -4.955 0.000 -5.832) 7.653 3.331 ( 8.455 0.000 5.505) 10.089 3.521 ( 10.056 0.000 1.743) 10.206 3.540 ( -8.729 0.000 2.345) 9.039 3.663 ( -4.806 0.000 -0.320) 4.817 3.803 ( -0.733 0.000 8.172) 8.205 3.878 ( 0.269 0.000 -5.850) 5.856 4.085 ( -2.362 0.000 11.886) 12.119 4.173 ( 13.087 0.000 3.567) 13.565 4.183 ( -3.419 0.000 11.884) 12.366 4.349 ( 1.572 0.000 -3.981) 4.280 4.541 ( 6.281 0.000 -2.678) 6.828 4.601 ( -1.510 0.000 -3.511) 3.822 4.881 ( -0.725 0.000 0.214) 0.756 5.038 ( 6.790 0.000 -4.358) 8.068 5.142 ( 4.003 0.000 -5.817) 7.061 5.173 ( -5.027 0.000 0.732) 5.080 5.251 ( -10.658 0.000 2.123) 10.868 5.320 ( 5.383 0.000 -2.914) 6.121 5.511 ( 4.570 0.000 -1.749) 4.893 5.599 ( -3.273 0.000 8.046) 8.686 5.687 ( 4.991 0.000 -5.135) 7.161 5.802 ( -1.789 0.000 5.999) 6.260 6.255 ( -1.203 0.000 5.118) 5.257 6.829 ( -8.316 0.000 -4.105) 9.274 6.869 ( 1.153 0.000 -4.486) 4.631 6.954 ( -3.828 0.000 -4.729) 6.084 6.958 ( 0.214 0.000 -3.274) 3.281 7.136 ( -0.140 0.000 -4.365) 4.367 ======================= Grid point 72 (27/84) ======================= q-point: ( 0.29 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 8.637 0.000 11.995) 14.781 1.133 ( 12.130 0.000 10.117) 15.795 1.433 ( 2.783 0.000 5.019) 5.739 1.461 ( -1.353 0.000 7.602) 7.721 1.624 ( -2.699 0.000 3.256) 4.229 1.711 ( 1.869 0.000 14.658) 14.777 1.871 ( 7.819 0.000 10.101) 12.774 2.267 ( 7.940 0.000 8.718) 11.792 2.272 ( -9.413 0.000 0.492) 9.426 2.559 ( -6.138 0.000 6.778) 9.144 2.574 ( -9.407 0.000 -1.567) 9.536 2.689 ( 8.615 0.000 20.461) 22.201 3.021 ( -11.756 0.000 -2.429) 12.004 3.198 ( 6.086 0.000 5.468) 8.182 3.352 ( -9.771 0.000 6.911) 11.968 3.564 ( 13.291 0.000 11.061) 17.292 3.609 ( -1.473 0.000 -2.774) 3.141 3.719 ( 5.731 0.000 -0.708) 5.775 3.760 ( -3.543 0.000 3.865) 5.243 3.843 ( 1.692 0.000 -4.046) 4.386 4.057 ( -1.279 0.000 11.095) 11.169 4.191 ( 3.267 0.000 10.844) 11.326 4.297 ( -3.155 0.000 -6.516) 7.240 4.417 ( 8.338 0.000 5.590) 10.038 4.557 ( -3.128 0.000 -3.446) 4.654 4.735 ( -1.137 0.000 3.750) 3.919 4.793 ( 4.308 0.000 5.274) 6.810 4.966 ( -10.091 0.000 3.980) 10.848 5.101 ( 0.542 0.000 3.219) 3.265 5.246 ( 5.766 0.000 1.721) 6.018 5.295 ( 8.147 0.000 -4.845) 9.479 5.412 ( 2.495 0.000 2.512) 3.540 5.502 ( -5.558 0.000 5.067) 7.521 5.558 ( 0.624 0.000 -4.852) 4.892 5.758 ( -2.039 0.000 5.446) 5.815 5.774 ( 2.668 0.000 -2.623) 3.741 6.232 ( -0.457 0.000 -1.883) 1.937 6.598 ( -11.784 0.000 -10.038) 15.480 6.890 ( 0.620 0.000 -4.757) 4.797 6.924 ( -0.630 0.000 -5.690) 5.725 6.975 ( 1.653 0.000 -4.689) 4.972 7.111 ( -1.929 0.000 -5.715) 6.032 ======================= Grid point 73 (28/84) ======================= q-point: ( 0.43 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 5.617 0.000 6.161) 8.337 1.275 ( 0.688 0.000 4.877) 4.925 1.504 ( 3.959 0.000 8.251) 9.151 1.508 ( 6.463 0.000 16.717) 17.923 1.579 ( -1.586 0.000 5.241) 5.476 1.669 ( -5.888 0.000 17.706) 18.660 2.008 ( 4.906 0.000 1.513) 5.134 2.114 ( -6.209 0.000 -0.859) 6.268 2.365 ( 1.060 0.000 6.164) 6.254 2.417 ( -5.017 0.000 0.876) 5.093 2.549 ( 7.704 0.000 5.398) 9.407 2.768 ( -12.253 0.000 1.092) 12.302 2.939 ( 12.842 0.000 16.991) 21.298 3.157 ( -9.207 0.000 11.794) 14.962 3.321 ( 6.972 0.000 1.937) 7.236 3.504 ( -9.196 0.000 0.737) 9.225 3.677 ( -0.105 0.000 -1.701) 1.704 3.698 ( -1.939 0.000 -1.617) 2.524 3.864 ( 10.144 0.000 6.423) 12.006 4.010 ( -4.019 0.000 8.954) 9.815 4.053 ( 13.561 0.000 6.267) 14.939 4.229 ( -4.065 0.000 -3.216) 5.184 4.268 ( 4.842 0.000 1.850) 5.183 4.466 ( -3.588 0.000 5.644) 6.688 4.493 ( -2.406 0.000 1.242) 2.707 4.502 ( -12.418 0.000 5.647) 13.642 4.904 ( 7.216 0.000 6.873) 9.965 5.051 ( -5.523 0.000 8.746) 10.344 5.076 ( 12.271 0.000 6.449) 13.862 5.308 ( -9.767 0.000 8.438) 12.907 5.357 ( 4.326 0.000 4.852) 6.500 5.404 ( 0.547 0.000 -1.333) 1.441 5.502 ( 3.844 0.000 -0.722) 3.911 5.555 ( -1.004 0.000 -5.150) 5.247 5.740 ( 0.686 0.000 3.407) 3.475 5.778 ( -1.905 0.000 1.088) 2.194 6.263 ( 3.833 0.000 -12.005) 12.602 6.388 ( -8.351 0.000 -15.218) 17.358 6.898 ( 0.424 0.000 -4.782) 4.801 6.910 ( -0.725 0.000 -5.283) 5.333 7.019 ( 2.355 0.000 -6.434) 6.851 7.066 ( -2.289 0.000 -6.849) 7.222 ======================= Grid point 77 (29/84) ======================= q-point: ( 0.00 0.25 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 0.000 8.446 14.888) 17.117 0.853 ( 0.000 3.618 16.459) 16.852 1.246 ( 0.000 -8.965 3.612) 9.666 1.306 ( 0.000 -13.172 0.911) 13.204 1.617 ( 0.000 9.585 27.636) 29.251 1.744 ( 0.000 5.007 6.696) 8.361 2.016 ( 0.000 5.243 -3.301) 6.196 2.076 ( 0.000 5.040 12.037) 13.049 2.446 ( 0.000 -2.770 11.842) 12.161 2.510 ( 0.000 -6.923 4.118) 8.055 2.673 ( 0.000 -7.260 2.073) 7.550 2.785 ( 0.000 -5.205 22.473) 23.067 3.139 ( 0.000 3.568 3.545) 5.030 3.266 ( 0.000 -0.371 -2.078) 2.111 3.376 ( 0.000 11.468 3.236) 11.915 3.464 ( 0.000 7.408 -5.891) 9.465 3.623 ( 0.000 -3.238 -0.342) 3.256 3.754 ( 0.000 -0.915 -0.912) 1.292 3.810 ( 0.000 0.682 8.594) 8.621 3.849 ( 0.000 -0.588 2.435) 2.505 4.008 ( 0.000 2.260 3.183) 3.904 4.155 ( 0.000 -3.127 7.845) 8.445 4.159 ( 0.000 -4.363 5.171) 6.766 4.184 ( 0.000 -2.769 4.565) 5.339 4.559 ( 0.000 1.751 -8.985) 9.154 4.596 ( 0.000 -1.688 -0.639) 1.805 4.921 ( 0.000 1.889 -6.280) 6.557 4.966 ( 0.000 5.506 -4.956) 7.408 5.134 ( 0.000 0.951 -5.844) 5.921 5.203 ( 0.000 -1.293 -2.694) 2.988 5.351 ( 0.000 1.214 0.101) 1.218 5.397 ( 0.000 -1.247 5.188) 5.335 5.423 ( 0.000 2.745 -0.275) 2.759 5.540 ( 0.000 -3.279 -4.956) 5.943 5.704 ( 0.000 5.079 7.775) 9.287 5.895 ( 0.000 6.916 4.252) 8.119 6.141 ( 0.000 -10.583 8.457) 13.547 6.491 ( 0.000 -20.038 2.082) 20.146 6.886 ( 0.000 -2.227 -3.467) 4.121 6.888 ( 0.000 -0.670 -3.595) 3.657 7.212 ( 0.000 8.650 -2.929) 9.132 7.318 ( 0.000 7.245 -7.945) 10.752 ======================= Grid point 78 (30/84) ======================= q-point: ( 0.14 0.25 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 7.289 2.397 15.856) 17.615 0.955 ( 11.183 7.832 10.960) 17.508 1.244 ( 1.586 -10.005 4.330) 11.016 1.418 ( 8.320 -9.178 1.187) 12.445 1.649 ( 0.799 6.239 20.235) 21.190 1.699 ( -2.323 3.863 10.460) 11.390 1.910 ( -6.195 5.563 2.525) 8.701 2.164 ( 6.017 3.570 8.891) 11.313 2.363 ( -9.578 -7.533 3.509) 12.680 2.508 ( 4.245 -2.001 14.177) 14.934 2.678 ( -2.340 -3.765 1.691) 4.745 2.770 ( -4.345 -2.024 13.286) 14.124 3.125 ( 3.524 3.444 10.143) 11.277 3.250 ( -2.051 1.121 -1.568) 2.815 3.407 ( 0.477 7.549 0.627) 7.590 3.479 ( -2.034 -0.396 -0.046) 2.073 3.570 ( -2.510 0.739 2.460) 3.591 3.679 ( -2.320 0.341 -0.519) 2.402 3.800 ( -0.497 -0.263 6.475) 6.500 3.847 ( 1.048 -2.245 -4.616) 5.239 4.053 ( -0.786 -1.386 9.016) 9.156 4.151 ( 1.593 -1.812 10.049) 10.335 4.211 ( 10.836 2.468 3.465) 11.641 4.362 ( 7.610 -1.341 2.571) 8.144 4.533 ( -1.551 1.316 -7.542) 7.811 4.603 ( 0.830 -0.247 -1.784) 1.983 4.931 ( 0.121 3.294 -1.111) 3.479 5.007 ( 2.407 -1.404 -2.589) 3.804 5.123 ( -1.804 -0.539 -4.246) 4.645 5.202 ( -7.720 -1.270 0.201) 7.826 5.265 ( -0.067 2.258 -0.297) 2.278 5.310 ( 3.111 -0.469 -1.489) 3.481 5.540 ( 4.227 1.906 -0.647) 4.682 5.605 ( 1.911 -0.131 1.173) 2.246 5.690 ( -0.452 2.669 3.691) 4.578 5.887 ( -0.453 7.756 3.657) 8.587 6.122 ( -1.632 -11.044 5.864) 12.611 6.471 ( -2.202 -18.587 -0.015) 18.717 6.886 ( 0.287 -0.717 -3.812) 3.890 6.896 ( 0.537 -1.985 -3.654) 4.193 7.162 ( -4.398 9.561 -4.871) 11.596 7.276 ( -3.421 6.147 -7.145) 10.027 ======================= Grid point 79 (31/84) ======================= q-point: ( 0.29 0.25 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 9.181 1.604 11.722) 14.976 1.209 ( 11.400 6.606 9.282) 16.117 1.321 ( 5.720 -7.237 6.309) 11.176 1.564 ( 0.607 4.593 4.153) 6.222 1.606 ( 1.893 -3.198 9.388) 10.097 1.660 ( -3.571 -0.272 10.844) 11.420 1.875 ( 2.284 -0.141 7.446) 7.790 2.127 ( -10.435 -10.398 3.670) 15.181 2.316 ( 5.581 4.578 8.386) 11.065 2.549 ( -6.877 -3.285 1.823) 7.836 2.649 ( -3.947 4.673 5.996) 8.566 2.670 ( 9.383 0.577 15.541) 18.163 3.099 ( -11.363 5.408 0.847) 12.613 3.213 ( -0.770 0.491 5.963) 6.033 3.375 ( -3.834 1.767 3.845) 5.710 3.495 ( 9.148 -4.847 10.882) 15.020 3.557 ( -0.796 -2.169 -0.496) 2.363 3.676 ( 0.155 -3.395 -0.787) 3.488 3.820 ( 3.511 3.518 0.635) 5.011 3.884 ( 3.207 1.780 -2.107) 4.230 4.076 ( 1.581 2.761 11.114) 11.560 4.205 ( 3.118 0.461 10.066) 10.548 4.324 ( -3.778 2.296 -5.548) 7.094 4.442 ( 4.602 1.081 4.454) 6.495 4.527 ( -0.868 -1.082 -2.540) 2.894 4.702 ( 3.819 -3.756 3.046) 6.162 4.817 ( -3.636 2.705 4.797) 6.599 4.944 ( -8.661 -2.027 4.182) 9.829 5.115 ( 2.023 1.009 2.834) 3.625 5.184 ( 6.422 -2.627 -0.238) 6.943 5.353 ( 4.548 1.764 -2.984) 5.718 5.395 ( 3.489 -1.150 0.821) 3.764 5.539 ( -3.328 2.645 3.716) 5.646 5.613 ( 0.556 5.924 -1.531) 6.144 5.684 ( -1.114 -4.033 0.629) 4.231 5.883 ( -0.908 7.617 2.302) 8.009 6.100 ( 0.492 -10.609 -2.662) 10.949 6.394 ( -5.222 -13.662 -5.490) 15.622 6.895 ( 0.485 -0.160 -4.503) 4.532 6.917 ( 1.593 -2.098 -4.641) 5.337 7.072 ( -3.519 8.710 -7.002) 11.716 7.197 ( -4.123 3.914 -7.174) 9.154 ======================= Grid point 80 (32/84) ======================= q-point: ( 0.43 0.25 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 7.631 3.000 6.864) 10.693 1.346 ( 0.123 5.515 5.362) 7.693 1.458 ( 6.813 -3.003 8.350) 11.187 1.543 ( -0.044 2.284 13.429) 13.622 1.592 ( -0.308 2.500 10.318) 10.621 1.654 ( -1.955 -1.443 14.332) 14.537 1.903 ( 0.211 -7.913 2.735) 8.375 1.951 ( -5.421 -11.625 1.413) 12.905 2.387 ( 1.653 0.833 3.219) 3.714 2.429 ( -3.503 0.053 2.002) 4.035 2.667 ( 5.592 8.581 4.960) 11.380 2.834 ( -7.297 5.998 1.853) 9.625 2.932 ( 7.737 -1.245 14.798) 16.745 3.107 ( -7.142 -3.911 10.065) 12.946 3.354 ( 1.688 1.690 0.627) 2.470 3.454 ( -6.880 -3.367 -0.640) 7.686 3.688 ( 5.984 0.422 5.149) 7.905 3.726 ( 1.985 2.073 -0.333) 2.890 3.918 ( 6.258 3.592 3.170) 7.881 4.007 ( 7.279 -1.693 5.665) 9.377 4.060 ( -2.317 3.093 8.591) 9.420 4.193 ( -5.557 -1.996 2.787) 6.529 4.301 ( 3.660 1.813 -3.320) 5.264 4.435 ( -2.274 -3.837 0.868) 4.544 4.490 ( -5.537 1.785 5.616) 8.086 4.527 ( -8.053 0.725 6.800) 10.565 4.912 ( 7.707 0.896 6.912) 10.391 5.006 ( 5.569 -2.858 7.239) 9.570 5.106 ( 0.087 1.634 6.778) 6.972 5.233 ( -4.629 -4.280 6.556) 9.096 5.414 ( 1.871 2.520 -0.181) 3.144 5.429 ( 1.055 2.696 5.818) 6.498 5.525 ( 2.151 0.338 -3.951) 4.511 5.587 ( -3.173 2.267 0.136) 3.902 5.707 ( 4.263 -0.676 -2.623) 5.051 5.815 ( -5.211 2.835 0.737) 5.978 6.159 ( 4.728 -7.542 -10.017) 13.401 6.273 ( -6.104 -8.818 -10.220) 14.814 6.910 ( 1.123 0.701 -5.253) 5.417 6.934 ( -0.616 0.275 -6.003) 6.041 7.049 ( 1.660 3.960 -7.187) 8.373 7.113 ( -3.936 2.432 -7.593) 8.892 ======================= Grid point 84 (33/84) ======================= q-point: ( 0.00 -0.50 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 0.000 -2.878 8.037) 8.537 0.994 ( 0.000 2.878 8.037) 8.537 1.047 ( 0.000 -3.068 8.202) 8.757 1.047 ( 0.000 3.068 8.202) 8.757 1.768 ( 0.000 -3.173 14.915) 15.248 1.768 ( 0.000 3.173 14.915) 15.248 2.143 ( 0.000 -2.877 2.259) 3.658 2.143 ( 0.000 2.877 2.259) 3.658 2.377 ( 0.000 -1.703 4.861) 5.151 2.377 ( 0.000 1.703 4.861) 5.151 2.660 ( 0.000 -5.014 19.138) 19.784 2.660 ( 0.000 5.014 19.138) 19.784 3.219 ( 0.000 -3.453 0.907) 3.570 3.219 ( 0.000 3.453 0.907) 3.570 3.532 ( 0.000 -5.227 -0.877) 5.300 3.532 ( 0.000 5.227 -0.877) 5.300 3.677 ( 0.000 -7.826 -6.194) 9.981 3.677 ( 0.000 7.826 -6.194) 9.981 3.829 ( 0.000 -1.145 7.875) 7.958 3.829 ( 0.000 1.145 7.875) 7.958 4.056 ( 0.000 -3.152 1.385) 3.443 4.056 ( 0.000 3.152 1.385) 3.443 4.141 ( 0.000 -1.601 6.466) 6.661 4.141 ( 0.000 1.601 6.466) 6.661 4.581 ( 0.000 -0.360 -2.596) 2.621 4.581 ( 0.000 0.360 -2.596) 2.621 4.978 ( 0.000 -2.715 -6.480) 7.026 4.978 ( 0.000 2.715 -6.480) 7.026 5.182 ( 0.000 -1.732 -4.631) 4.944 5.182 ( 0.000 1.732 -4.631) 4.944 5.359 ( 0.000 -1.085 5.796) 5.897 5.359 ( 0.000 1.085 5.796) 5.897 5.488 ( 0.000 -2.483 -4.512) 5.150 5.488 ( 0.000 2.483 -4.512) 5.150 5.878 ( 0.000 -11.037 8.763) 14.093 5.878 ( 0.000 11.037 8.763) 14.093 6.130 ( 0.000 -13.648 3.930) 14.203 6.130 ( 0.000 13.648 3.930) 14.203 6.873 ( 0.000 -0.451 -3.715) 3.742 6.873 ( 0.000 0.451 -3.715) 3.742 7.350 ( 0.000 -3.406 -5.386) 6.372 7.350 ( 0.000 3.406 -5.386) 6.372 ======================= Grid point 86 (34/84) ======================= q-point: ( 0.14 -0.50 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 4.130 -8.424 9.655) 13.462 1.021 ( 4.130 8.424 9.655) 13.462 1.184 ( 10.503 -11.364 6.359) 16.730 1.184 ( 10.503 11.364 6.359) 16.730 1.738 ( -2.567 -1.026 12.396) 12.700 1.738 ( -2.567 1.026 12.396) 12.700 2.079 ( -6.362 -9.586 3.086) 11.912 2.079 ( -6.362 9.586 3.086) 11.912 2.386 ( 2.677 -7.930 7.765) 11.417 2.386 ( 2.677 7.930 7.765) 11.417 2.691 ( 0.312 -4.117 14.367) 14.949 2.691 ( 0.312 4.117 14.367) 14.949 3.206 ( 1.406 -3.915 3.376) 5.357 3.206 ( 1.406 3.915 3.376) 5.357 3.504 ( -7.408 -1.004 1.210) 7.573 3.504 ( -7.408 1.004 1.210) 7.573 3.627 ( -1.552 -5.030 -1.993) 5.628 3.627 ( -1.552 5.030 -1.993) 5.628 3.808 ( 1.064 -1.229 0.950) 1.882 3.808 ( 1.064 1.229 0.950) 1.882 4.082 ( 3.273 -3.654 7.219) 8.728 4.082 ( 3.273 3.654 7.219) 8.728 4.289 ( 10.099 -4.277 4.018) 11.681 4.289 ( 10.099 4.277 4.018) 11.681 4.582 ( -1.183 -1.926 -4.243) 4.808 4.582 ( -1.183 1.926 -4.243) 4.808 4.982 ( 1.577 -1.688 -2.885) 3.696 4.982 ( 1.577 1.688 -2.885) 3.696 5.146 ( -7.428 -2.727 -0.586) 7.934 5.146 ( -7.428 2.727 -0.586) 7.934 5.299 ( 2.289 -0.864 -0.926) 2.616 5.299 ( 2.289 0.864 -0.926) 2.616 5.578 ( 3.751 -1.758 -0.440) 4.166 5.578 ( 3.751 1.758 -0.440) 4.166 5.857 ( -1.662 -11.677 6.335) 13.388 5.857 ( -1.662 11.677 6.335) 13.388 6.125 ( -0.451 -13.778 2.241) 13.966 6.125 ( -0.451 13.778 2.241) 13.966 6.878 ( 0.459 -0.316 -3.871) 3.911 6.878 ( 0.459 0.316 -3.871) 3.911 7.304 ( -4.083 -3.272 -6.096) 8.033 7.304 ( -4.083 3.272 -6.096) 8.033 ======================= Grid point 88 (35/84) ======================= q-point: ( 0.29 -0.50 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 8.396 -6.301 9.396) 14.088 1.156 ( 8.396 6.301 9.396) 14.088 1.405 ( 9.688 -10.150 8.299) 16.302 1.405 ( 9.688 10.150 8.299) 16.302 1.684 ( -2.273 -1.125 7.436) 7.856 1.684 ( -2.273 1.125 7.436) 7.856 1.920 ( -8.297 -6.956 5.445) 12.119 1.920 ( -8.297 6.956 5.445) 12.119 2.438 ( -0.056 -6.233 6.473) 8.986 2.438 ( -0.056 6.233 6.473) 8.986 2.698 ( 3.703 -0.921 9.317) 10.068 2.698 ( 3.703 0.921 9.317) 10.068 3.190 ( -8.324 -2.775 4.464) 9.845 3.190 ( -8.324 2.775 4.464) 9.845 3.410 ( 2.569 -2.439 5.897) 6.879 3.410 ( 2.569 2.439 5.897) 6.879 3.589 ( -0.063 -4.143 0.092) 4.145 3.589 ( -0.063 4.143 0.092) 4.145 3.878 ( 4.376 -1.887 -0.310) 4.775 3.878 ( 4.376 1.887 -0.310) 4.775 4.169 ( 4.127 -4.167 9.603) 11.252 4.169 ( 4.127 4.167 9.603) 11.252 4.389 ( -2.872 -3.854 -2.239) 5.302 4.389 ( -2.872 3.854 -2.239) 5.302 4.597 ( 3.389 -5.518 1.827) 6.728 4.597 ( 3.389 5.518 1.827) 6.728 4.885 ( -6.727 -3.301 4.492) 8.736 4.885 ( -6.727 3.301 4.492) 8.736 5.142 ( 4.544 -1.609 1.128) 4.951 5.142 ( 4.544 1.609 1.128) 4.951 5.374 ( 3.820 -0.823 -1.448) 4.167 5.374 ( 3.820 0.823 -1.448) 4.167 5.594 ( -1.615 -3.219 1.479) 3.893 5.594 ( -1.615 3.219 1.479) 3.893 5.826 ( -1.292 -11.983 0.784) 12.078 5.826 ( -1.292 11.983 0.784) 12.078 6.115 ( -0.553 -11.915 -2.351) 12.158 6.115 ( -0.553 11.915 -2.351) 12.158 6.894 ( 1.251 -0.310 -4.557) 4.736 6.894 ( 1.251 0.310 -4.557) 4.736 7.206 ( -4.915 -3.258 -7.458) 9.507 7.206 ( -4.915 3.258 -7.458) 9.507 ======================= Grid point 90 (36/84) ======================= q-point: ( 0.43 -0.50 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 7.296 -4.302 7.749) 11.480 1.331 ( 7.296 4.302 7.749) 11.480 1.531 ( 1.514 -5.885 14.258) 15.499 1.531 ( 1.514 5.885 14.258) 15.499 1.656 ( 0.205 -2.796 1.932) 3.405 1.656 ( 0.205 2.796 1.932) 3.405 1.767 ( -5.657 -0.969 8.513) 10.267 1.767 ( -5.657 0.969 8.513) 10.267 2.408 ( -1.085 -1.342 2.068) 2.693 2.408 ( -1.085 1.342 2.068) 2.693 2.837 ( 7.767 -6.445 6.910) 12.232 2.837 ( 7.767 6.445 6.910) 12.232 2.996 ( -8.509 -6.628 6.869) 12.788 2.996 ( -8.509 6.628 6.869) 12.788 3.389 ( -2.874 -2.301 0.370) 3.701 3.389 ( -2.874 2.301 0.370) 3.701 3.723 ( 8.143 -1.987 4.162) 9.358 3.723 ( 8.143 1.987 4.162) 9.358 3.972 ( 5.829 -1.707 3.237) 6.882 3.972 ( 5.829 1.707 3.237) 6.882 4.146 ( -8.227 -3.383 8.210) 12.105 4.146 ( -8.227 3.383 8.210) 12.105 4.349 ( 1.919 -3.378 -3.875) 5.488 4.349 ( 1.919 3.378 -3.875) 5.488 4.524 ( -6.381 -1.039 7.290) 9.744 4.524 ( -6.381 1.039 7.290) 9.744 4.947 ( 7.976 -2.407 6.588) 10.621 4.947 ( 7.976 2.407 6.588) 10.621 5.152 ( -3.652 -3.041 6.228) 7.834 5.152 ( -3.652 3.041 6.228) 7.834 5.461 ( 4.359 -1.392 2.182) 5.070 5.461 ( 4.359 1.392 2.182) 5.070 5.547 ( -2.631 -3.434 0.162) 4.329 5.547 ( -2.631 3.434 0.162) 4.329 5.803 ( -0.728 -5.914 -6.255) 8.639 5.803 ( -0.728 5.914 -6.255) 8.639 6.103 ( -0.477 -4.886 -5.131) 7.101 6.103 ( -0.477 4.886 -5.131) 7.101 6.925 ( 1.313 -0.679 -5.649) 5.839 6.925 ( 1.313 0.679 -5.649) 5.839 7.123 ( -2.636 -1.833 -8.056) 8.672 7.123 ( -2.636 1.833 -8.056) 8.672 ======================= Grid point 105 (37/84) ======================= q-point: ( 0.00 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 0.000 0.000 15.631) 15.631 1.199 ( 0.000 0.000 14.767) 14.767 1.387 ( 0.000 0.000 -6.746) 6.746 1.418 ( 0.000 0.000 7.805) 7.805 1.793 ( 0.000 0.000 7.685) 7.685 1.893 ( 0.000 0.000 -3.097) 3.097 2.078 ( 0.000 0.000 26.111) 26.111 2.349 ( 0.000 0.000 18.126) 18.126 2.691 ( 0.000 0.000 7.626) 7.626 2.694 ( 0.000 0.000 5.977) 5.977 2.722 ( 0.000 0.000 -3.289) 3.289 2.972 ( 0.000 0.000 1.802) 1.802 3.112 ( 0.000 0.000 -6.522) 6.522 3.266 ( 0.000 0.000 1.917) 1.917 3.549 ( 0.000 0.000 25.465) 25.465 3.611 ( 0.000 0.000 18.391) 18.391 3.657 ( 0.000 0.000 -1.745) 1.745 3.711 ( 0.000 0.000 -5.696) 5.696 3.746 ( 0.000 0.000 -3.186) 3.186 3.776 ( 0.000 0.000 -5.952) 5.952 4.173 ( 0.000 0.000 6.860) 6.860 4.216 ( 0.000 0.000 -5.014) 5.014 4.338 ( 0.000 0.000 5.253) 5.253 4.348 ( 0.000 0.000 -2.996) 2.996 4.488 ( 0.000 0.000 11.939) 11.939 4.613 ( 0.000 0.000 0.714) 0.714 4.755 ( 0.000 0.000 -8.205) 8.205 4.819 ( 0.000 0.000 -0.583) 0.583 4.971 ( 0.000 0.000 -9.692) 9.692 5.165 ( 0.000 0.000 -2.770) 2.770 5.276 ( 0.000 0.000 1.738) 1.738 5.446 ( 0.000 0.000 -1.322) 1.322 5.480 ( 0.000 0.000 4.345) 4.345 5.570 ( 0.000 0.000 5.762) 5.762 5.796 ( 0.000 0.000 7.273) 7.273 5.912 ( 0.000 0.000 3.030) 3.030 6.385 ( 0.000 0.000 4.692) 4.692 6.768 ( 0.000 0.000 -4.466) 4.466 6.800 ( 0.000 0.000 -5.242) 5.242 6.902 ( 0.000 0.000 -2.572) 2.572 6.997 ( 0.000 0.000 -6.883) 6.883 7.013 ( 0.000 0.000 -2.733) 2.733 ======================= Grid point 106 (38/84) ======================= q-point: ( 0.14 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 7.819 0.000 12.378) 14.640 1.227 ( 2.560 0.000 13.673) 13.910 1.422 ( 3.422 0.000 -4.790) 5.887 1.464 ( 4.034 0.000 7.963) 8.926 1.820 ( -5.704 0.000 0.555) 5.730 1.839 ( 4.538 0.000 8.131) 9.312 2.101 ( 1.613 0.000 21.450) 21.511 2.399 ( 4.416 0.000 17.010) 17.574 2.545 ( -10.099 0.000 3.786) 10.785 2.712 ( 1.001 0.000 5.309) 5.403 2.723 ( -3.697 0.000 1.615) 4.034 2.960 ( -0.247 0.000 7.597) 7.601 3.092 ( -2.689 0.000 -5.360) 5.997 3.246 ( -0.774 0.000 2.796) 2.901 3.530 ( -6.693 0.000 -2.452) 7.129 3.618 ( -7.284 0.000 -4.278) 8.447 3.640 ( 6.581 0.000 13.180) 14.732 3.666 ( 4.379 0.000 12.677) 13.412 3.745 ( 4.469 0.000 5.450) 7.048 3.889 ( 2.057 0.000 -0.257) 2.073 4.172 ( -3.329 0.000 -8.062) 8.722 4.224 ( 3.047 0.000 3.492) 4.635 4.385 ( 9.283 0.000 12.015) 15.184 4.425 ( -4.946 0.000 9.176) 10.425 4.519 ( 11.360 0.000 -3.387) 11.854 4.578 ( -0.460 0.000 1.722) 1.782 4.875 ( 3.865 0.000 -0.761) 3.939 4.908 ( 9.174 0.000 -7.960) 12.146 5.002 ( 5.043 0.000 -8.556) 9.932 5.195 ( -4.972 0.000 2.013) 5.364 5.246 ( 6.529 0.000 -2.783) 7.098 5.314 ( -10.103 0.000 4.361) 11.004 5.499 ( 0.832 0.000 1.033) 1.326 5.640 ( 3.939 0.000 1.344) 4.162 5.749 ( -4.234 0.000 6.670) 7.900 5.906 ( -0.762 0.000 4.038) 4.109 6.348 ( -3.621 0.000 4.105) 5.474 6.733 ( -9.957 0.000 -5.740) 11.493 6.777 ( 0.725 0.000 -4.687) 4.742 6.858 ( -4.936 0.000 -5.072) 7.078 6.898 ( -0.330 0.000 -2.704) 2.724 7.053 ( -0.431 0.000 -4.234) 4.256 ======================= Grid point 107 (39/84) ======================= q-point: ( 0.29 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 6.901 0.000 5.845) 9.044 1.291 ( 3.292 0.000 10.304) 10.817 1.533 ( 7.732 0.000 0.520) 7.749 1.564 ( 5.403 0.000 8.912) 10.422 1.723 ( -2.473 0.000 5.826) 6.329 1.962 ( 6.424 0.000 10.005) 11.890 2.117 ( -0.368 0.000 13.610) 13.615 2.311 ( -12.240 0.000 2.912) 12.582 2.495 ( 4.076 0.000 13.700) 14.293 2.591 ( -7.720 0.000 3.598) 8.517 2.695 ( -2.634 0.000 7.576) 8.021 2.977 ( -8.046 0.000 -1.692) 8.222 3.024 ( 7.237 0.000 12.038) 14.046 3.264 ( 2.589 0.000 1.821) 3.165 3.413 ( -5.301 0.000 0.653) 5.341 3.527 ( -1.591 0.000 -5.366) 5.597 3.649 ( -2.425 0.000 -5.367) 5.890 3.832 ( 9.648 0.000 12.914) 16.120 3.838 ( -5.883 0.000 2.867) 6.544 3.953 ( 14.125 0.000 17.373) 22.391 4.088 ( -2.959 0.000 -6.105) 6.784 4.301 ( 1.406 0.000 4.835) 5.035 4.320 ( -5.314 0.000 1.851) 5.627 4.592 ( 1.747 0.000 6.361) 6.596 4.606 ( 10.194 0.000 12.660) 16.254 4.779 ( 12.001 0.000 -3.804) 12.590 4.858 ( -4.175 0.000 4.133) 5.875 5.066 ( 6.874 0.000 -5.585) 8.857 5.077 ( -10.922 0.000 8.064) 13.577 5.160 ( 7.257 0.000 -9.283) 11.783 5.240 ( 9.266 0.000 -3.313) 9.840 5.391 ( 7.072 0.000 -1.562) 7.243 5.498 ( -0.683 0.000 -0.400) 0.792 5.634 ( -6.830 0.000 6.605) 9.501 5.700 ( 1.859 0.000 -2.960) 3.495 5.883 ( -1.101 0.000 5.620) 5.727 6.239 ( -6.840 0.000 2.156) 7.171 6.414 ( -18.339 0.000 -8.076) 20.038 6.791 ( 0.506 0.000 -5.085) 5.110 6.815 ( -0.943 0.000 -5.397) 5.479 6.896 ( 0.253 0.000 -3.307) 3.317 7.013 ( -2.895 0.000 -4.520) 5.368 ======================= Grid point 108 (40/84) ======================= q-point: ( 0.43 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 1.940 0.000 6.536) 6.818 1.361 ( 0.932 0.000 3.902) 4.011 1.668 ( 3.968 0.000 8.740) 9.598 1.688 ( 3.017 0.000 5.528) 6.297 1.771 ( 9.434 0.000 8.208) 12.505 1.993 ( -8.215 0.000 12.521) 14.975 2.098 ( -0.612 0.000 8.602) 8.624 2.114 ( -3.009 0.000 2.107) 3.674 2.480 ( -1.419 0.000 5.355) 5.540 2.518 ( -2.568 0.000 8.528) 8.906 2.682 ( 3.322 0.000 8.637) 9.253 2.805 ( -7.870 0.000 3.220) 8.503 3.208 ( 8.264 0.000 9.820) 12.835 3.319 ( -4.038 0.000 5.568) 6.878 3.348 ( 5.965 0.000 0.367) 5.976 3.480 ( -4.609 0.000 -3.492) 5.783 3.618 ( 0.479 0.000 -3.142) 3.178 3.694 ( -6.758 0.000 0.748) 6.799 4.032 ( 9.007 0.000 10.135) 13.559 4.076 ( 1.608 0.000 -3.800) 4.126 4.174 ( -0.956 0.000 1.089) 1.449 4.246 ( -6.442 0.000 7.933) 10.219 4.317 ( 13.677 0.000 10.299) 17.121 4.619 ( -10.504 0.000 10.338) 14.738 4.637 ( 2.393 0.000 9.529) 9.825 4.707 ( -6.607 0.000 11.052) 12.876 5.015 ( 9.398 0.000 3.596) 10.062 5.083 ( 10.280 0.000 -5.264) 11.549 5.144 ( -1.162 0.000 -0.048) 1.163 5.226 ( -1.652 0.000 -10.430) 10.560 5.433 ( 4.096 0.000 4.579) 6.144 5.491 ( -4.670 0.000 6.920) 8.348 5.512 ( 4.345 0.000 -0.193) 4.349 5.519 ( 3.605 0.000 1.489) 3.900 5.737 ( 3.793 0.000 -7.664) 8.551 5.870 ( -2.206 0.000 7.948) 8.248 6.070 ( -11.214 0.000 -15.764) 19.345 6.088 ( -7.050 0.000 -2.518) 7.486 6.797 ( 0.182 0.000 -5.289) 5.292 6.802 ( -0.384 0.000 -5.504) 5.517 6.912 ( 1.371 0.000 -4.353) 4.564 6.953 ( -2.626 0.000 -4.816) 5.485 ======================= Grid point 112 (41/84) ======================= q-point: ( 0.00 0.25 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 0.000 4.283 13.615) 14.273 1.166 ( 0.000 -1.922 14.064) 14.195 1.303 ( 0.000 -6.165 -0.546) 6.190 1.350 ( 0.000 -5.592 8.031) 9.786 1.866 ( 0.000 6.484 4.202) 7.727 1.964 ( 0.000 5.897 -0.688) 5.937 2.085 ( 0.000 -0.898 19.060) 19.081 2.337 ( 0.000 -3.803 10.444) 11.115 2.547 ( 0.000 -5.485 5.742) 7.941 2.651 ( 0.000 -3.411 9.379) 9.980 2.810 ( 0.000 5.693 8.008) 9.825 2.988 ( 0.000 0.612 3.168) 3.227 3.199 ( 0.000 5.828 -5.109) 7.750 3.359 ( 0.000 6.902 -2.260) 7.263 3.451 ( 0.000 -6.834 13.704) 15.314 3.591 ( 0.000 0.046 13.781) 13.781 3.596 ( 0.000 -5.033 4.879) 7.010 3.706 ( 0.000 -1.207 -2.002) 2.337 3.816 ( 0.000 4.639 -3.915) 6.070 3.838 ( 0.000 3.885 -0.741) 3.955 4.158 ( 0.000 -1.539 6.549) 6.727 4.204 ( 0.000 -2.466 -2.493) 3.506 4.255 ( 0.000 -4.393 2.325) 4.971 4.260 ( 0.000 -4.322 1.709) 4.648 4.550 ( 0.000 3.849 7.555) 8.479 4.636 ( 0.000 0.367 5.095) 5.108 4.778 ( 0.000 2.116 -8.132) 8.403 4.854 ( 0.000 1.409 -6.565) 6.715 5.002 ( 0.000 3.236 -6.981) 7.695 5.143 ( 0.000 -1.991 -3.328) 3.878 5.324 ( 0.000 3.658 0.619) 3.710 5.434 ( 0.000 -1.128 -2.164) 2.440 5.486 ( 0.000 0.529 5.076) 5.104 5.538 ( 0.000 -2.182 7.572) 7.880 5.860 ( 0.000 5.797 7.065) 9.139 5.961 ( 0.000 4.749 1.903) 5.116 6.288 ( 0.000 -8.330 6.404) 10.507 6.486 ( 0.000 -16.388 -1.990) 16.508 6.806 ( 0.000 -0.580 -4.690) 4.726 6.816 ( 0.000 -3.037 -3.485) 4.623 7.146 ( 0.000 6.975 -3.772) 7.930 7.167 ( 0.000 7.599 -7.602) 10.749 ======================= Grid point 113 (42/84) ======================= q-point: ( 0.14 0.25 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 7.290 3.891 10.060) 13.018 1.207 ( 4.078 -0.950 13.682) 14.309 1.334 ( 3.760 -5.384 3.442) 7.415 1.436 ( 6.898 -4.458 4.000) 9.136 1.852 ( -2.622 5.420 3.628) 7.029 1.905 ( -2.509 3.932 6.209) 7.766 2.091 ( -0.090 -1.350 15.527) 15.586 2.352 ( -1.088 -8.510 5.358) 10.115 2.496 ( -2.292 1.030 12.456) 12.707 2.655 ( 0.049 -3.265 5.990) 6.822 2.810 ( -0.971 5.310 7.447) 9.198 2.935 ( -4.340 -0.468 5.659) 7.147 3.204 ( -0.187 6.583 -2.299) 6.975 3.322 ( -2.216 6.439 0.929) 6.873 3.460 ( -1.487 -4.818 0.845) 5.113 3.592 ( -1.533 -1.413 5.213) 5.615 3.633 ( 3.461 -3.207 12.604) 13.458 3.645 ( -1.997 -1.982 -3.574) 4.549 3.779 ( 2.396 4.281 5.604) 7.448 3.899 ( 1.196 0.029 3.482) 3.682 4.162 ( -1.400 -1.156 -0.525) 1.890 4.238 ( 3.706 1.889 -0.120) 4.162 4.303 ( 7.860 -3.520 3.628) 9.345 4.411 ( 7.330 -4.868 1.208) 8.882 4.533 ( 0.605 3.503 7.381) 8.192 4.610 ( -0.261 0.826 2.284) 2.443 4.872 ( 7.736 0.305 -4.366) 8.888 4.916 ( 5.744 -0.088 -6.234) 8.478 5.042 ( 2.115 3.799 -4.425) 6.204 5.209 ( 1.597 -2.282 0.411) 2.815 5.246 ( -2.034 2.581 -1.999) 3.846 5.311 ( -6.651 -0.268 3.268) 7.415 5.515 ( 1.142 1.516 0.797) 2.059 5.606 ( 3.150 -2.312 1.812) 4.308 5.806 ( -4.546 4.942 5.792) 8.867 5.962 ( -0.349 4.972 3.063) 5.850 6.232 ( -5.410 -9.500 4.962) 12.005 6.458 ( -3.228 -14.081 -1.309) 14.505 6.801 ( -0.246 -0.386 -4.743) 4.765 6.823 ( 0.510 -2.941 -3.567) 4.651 7.055 ( -6.528 9.453 -5.852) 12.892 7.153 ( -2.647 4.819 -5.594) 7.843 ======================= Grid point 114 (43/84) ======================= q-point: ( 0.29 0.25 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 5.092 1.037 8.432) 9.905 1.346 ( 7.163 4.082 6.361) 10.413 1.456 ( 7.780 -4.402 6.418) 11.005 1.587 ( 7.082 -1.555 2.532) 7.680 1.770 ( -2.660 5.197 6.588) 8.803 1.928 ( 2.961 -1.665 12.669) 13.116 2.071 ( -1.900 -3.871 10.729) 11.564 2.221 ( -9.290 -7.450 5.940) 13.308 2.521 ( 1.432 2.289 11.593) 11.903 2.602 ( -4.858 0.534 4.541) 6.672 2.766 ( -3.481 4.431 6.390) 8.520 2.883 ( 0.602 -3.496 4.865) 6.021 3.159 ( -3.237 7.125 4.859) 9.212 3.292 ( -0.829 2.045 1.919) 2.924 3.407 ( -2.934 -0.237 0.865) 3.068 3.515 ( -3.169 -1.246 -3.786) 5.092 3.644 ( 1.008 -0.447 -3.143) 3.331 3.747 ( 2.731 -5.441 8.505) 10.459 3.873 ( 5.713 2.286 7.998) 10.091 3.963 ( 8.317 -0.369 12.616) 15.115 4.146 ( -0.278 4.850 -4.018) 6.304 4.261 ( -1.156 -0.858 0.476) 1.516 4.370 ( -2.187 2.575 4.994) 6.030 4.546 ( 3.746 -4.495 5.439) 7.989 4.628 ( 9.156 1.441 10.196) 13.779 4.729 ( 10.064 -3.541 -2.047) 10.863 4.912 ( -5.658 4.162 5.725) 9.061 5.050 ( -8.621 -2.033 6.548) 11.015 5.088 ( 8.078 0.692 -4.121) 9.095 5.120 ( 9.738 -1.135 -6.050) 11.521 5.285 ( 4.024 2.499 -4.618) 6.615 5.387 ( 6.375 -0.976 -0.658) 6.483 5.511 ( -0.880 1.680 -2.999) 3.548 5.623 ( -2.026 -1.816 0.510) 2.769 5.709 ( -3.980 2.482 2.885) 5.506 5.949 ( -0.306 4.135 1.977) 4.594 6.074 ( -9.820 -9.975 1.747) 14.106 6.335 ( -8.717 -7.218 -1.028) 11.364 6.799 ( 0.075 0.068 -5.111) 5.112 6.835 ( 0.504 -2.505 -3.646) 4.452 6.935 ( -4.064 7.979 -6.499) 11.064 7.072 ( -4.697 2.528 -5.609) 7.741 ======================= Grid point 115 (44/84) ======================= q-point: ( 0.43 0.25 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 3.607 3.109 5.295) 7.122 1.421 ( 0.090 4.613 3.018) 5.513 1.625 ( 7.580 -2.474 8.401) 11.582 1.696 ( 1.832 0.377 6.380) 6.648 1.794 ( 5.215 0.255 6.077) 8.012 1.935 ( -5.654 -5.828 8.469) 11.733 2.026 ( -0.271 -4.635 10.002) 11.027 2.072 ( -3.628 -1.236 13.734) 14.259 2.479 ( -1.537 -0.146 5.867) 6.067 2.523 ( -4.222 -0.560 7.007) 8.200 2.754 ( 3.263 5.763 4.663) 8.100 2.851 ( -4.731 3.712 0.483) 6.033 3.177 ( 4.871 -2.769 9.523) 11.049 3.263 ( -2.607 -4.042 5.762) 7.505 3.375 ( 0.648 1.586 1.982) 2.619 3.438 ( -4.431 -2.268 -0.986) 5.074 3.683 ( 2.109 3.988 -3.556) 5.744 3.725 ( -2.294 1.949 -1.449) 3.341 4.038 ( 8.643 1.244 7.085) 11.245 4.125 ( 4.834 1.088 4.914) 6.979 4.148 ( -2.042 0.958 -2.120) 3.095 4.269 ( -7.553 2.368 9.547) 12.401 4.308 ( 10.678 -0.624 7.641) 13.146 4.540 ( -6.429 -5.329 8.572) 11.967 4.701 ( -2.016 2.951 12.178) 12.691 4.729 ( -4.668 1.431 11.083) 12.111 5.015 ( 11.818 -0.278 0.855) 11.852 5.044 ( 9.388 -1.975 -1.096) 9.656 5.182 ( -2.215 2.077 1.569) 3.418 5.237 ( -5.223 1.708 -9.736) 11.180 5.362 ( 7.045 -3.577 1.963) 8.141 5.473 ( 0.634 -2.422 -1.542) 2.940 5.509 ( 1.484 0.696 0.481) 1.708 5.604 ( -0.781 4.726 3.493) 5.929 5.658 ( 2.807 -5.115 -5.635) 8.112 5.846 ( -11.659 -6.797 -2.858) 13.795 5.985 ( 4.575 2.145 -1.781) 5.357 6.137 ( -9.534 -0.994 -2.160) 9.825 6.806 ( 0.676 0.684 -5.212) 5.300 6.827 ( -1.186 0.874 -4.813) 5.034 6.915 ( 1.783 1.850 -6.056) 6.579 6.979 ( -4.117 1.085 -5.906) 7.280 ======================= Grid point 119 (45/84) ======================= q-point: ( 0.00 -0.50 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 0.000 -0.163 8.590) 8.592 1.158 ( 0.000 0.163 8.590) 8.592 1.230 ( 0.000 -3.276 9.925) 10.452 1.230 ( 0.000 3.276 9.925) 10.452 2.013 ( 0.000 -5.708 9.651) 11.212 2.013 ( 0.000 5.708 9.651) 11.212 2.139 ( 0.000 -10.898 -1.544) 11.007 2.139 ( 0.000 10.898 -1.544) 11.007 2.566 ( 0.000 -4.117 12.962) 13.600 2.566 ( 0.000 4.117 12.962) 13.600 2.946 ( 0.000 -5.307 9.002) 10.450 2.946 ( 0.000 5.307 9.002) 10.450 3.315 ( 0.000 -5.513 3.047) 6.299 3.315 ( 0.000 5.513 3.047) 6.299 3.484 ( 0.000 -5.112 -0.717) 5.162 3.484 ( 0.000 5.112 -0.717) 5.162 3.650 ( 0.000 -4.082 4.317) 5.942 3.650 ( 0.000 4.082 4.317) 5.942 3.880 ( 0.000 -0.640 -0.038) 0.641 3.880 ( 0.000 0.640 -0.038) 0.641 4.135 ( 0.000 -1.083 4.783) 4.904 4.135 ( 0.000 1.083 4.783) 4.904 4.222 ( 0.000 -0.610 0.302) 0.680 4.222 ( 0.000 0.610 0.302) 0.680 4.616 ( 0.000 -2.108 6.266) 6.611 4.616 ( 0.000 2.108 6.266) 6.611 4.834 ( 0.000 -2.638 -8.276) 8.686 4.834 ( 0.000 2.638 -8.276) 8.686 5.084 ( 0.000 -3.587 -5.167) 6.290 5.084 ( 0.000 3.587 -5.167) 6.290 5.395 ( 0.000 -2.669 -1.295) 2.967 5.395 ( 0.000 2.669 -1.295) 2.967 5.503 ( 0.000 -1.111 7.160) 7.246 5.503 ( 0.000 1.111 7.160) 7.246 6.017 ( 0.000 -6.449 4.629) 7.938 6.017 ( 0.000 6.449 4.629) 7.938 6.196 ( 0.000 -8.068 3.061) 8.629 6.196 ( 0.000 8.068 3.061) 8.629 6.793 ( 0.000 -0.242 -4.267) 4.274 6.793 ( 0.000 0.242 -4.267) 4.274 7.237 ( 0.000 -0.936 -6.043) 6.115 7.237 ( 0.000 0.936 -6.043) 6.115 ======================= Grid point 121 (46/84) ======================= q-point: ( 0.14 -0.50 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 4.812 -1.827 8.728) 10.133 1.212 ( 4.812 1.827 8.728) 10.133 1.312 ( 7.478 -5.556 7.695) 12.083 1.312 ( 7.478 5.556 7.695) 12.083 1.965 ( -3.730 -1.575 9.262) 10.109 1.965 ( -3.730 1.575 9.262) 10.109 2.123 ( -2.107 -8.904 1.988) 9.363 2.123 ( -2.107 8.904 1.988) 9.363 2.572 ( 0.873 -4.398 11.385) 12.236 2.572 ( 0.873 4.398 11.385) 12.236 2.910 ( -3.721 -3.027 7.622) 9.005 2.910 ( -3.721 3.027 7.622) 9.005 3.329 ( 0.856 -5.659 3.132) 6.524 3.329 ( 0.856 5.659 3.132) 6.524 3.490 ( -0.494 -7.061 -0.781) 7.122 3.490 ( -0.494 7.061 -0.781) 7.122 3.614 ( -1.743 -1.807 2.732) 3.710 3.614 ( -1.743 1.807 2.732) 3.710 3.866 ( 0.454 -3.158 6.231) 7.000 3.866 ( 0.454 3.158 6.231) 7.000 4.189 ( 3.888 -4.161 3.178) 6.522 4.189 ( 3.888 4.161 3.178) 6.522 4.324 ( 8.084 -3.762 -2.531) 9.269 4.324 ( 8.084 3.762 -2.531) 9.269 4.595 ( -1.414 -2.099 5.572) 6.120 4.595 ( -1.414 2.099 5.572) 6.120 4.895 ( 7.008 -1.559 -5.250) 8.894 4.895 ( 7.008 1.559 -5.250) 8.894 5.134 ( 0.489 -4.246 -1.681) 4.592 5.134 ( 0.489 4.246 -1.681) 4.592 5.295 ( -3.669 -1.499 0.823) 4.048 5.295 ( -3.669 1.499 0.823) 4.048 5.558 ( 2.229 -2.249 1.064) 3.341 5.558 ( 2.229 2.249 1.064) 3.341 5.954 ( -5.521 -8.271 3.387) 10.506 5.954 ( -5.521 8.271 3.387) 10.506 6.193 ( -0.832 -9.779 3.807) 10.527 6.193 ( -0.832 9.779 3.807) 10.527 6.796 ( 0.222 -0.220 -4.346) 4.357 6.796 ( 0.222 0.220 -4.346) 4.357 7.183 ( -4.868 -2.362 -6.141) 8.185 7.183 ( -4.868 2.362 -6.141) 8.185 ======================= Grid point 123 (47/84) ======================= q-point: ( 0.29 -0.50 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 6.862 -3.572 7.636) 10.870 1.337 ( 6.862 3.572 7.636) 10.870 1.490 ( 8.825 -6.152 4.133) 11.524 1.490 ( 8.825 6.152 4.133) 11.524 1.893 ( -3.174 -4.172 9.478) 10.832 1.893 ( -3.174 4.172 9.478) 10.832 2.056 ( -3.519 -5.608 9.124) 11.273 2.056 ( -3.519 5.608 9.124) 11.273 2.578 ( -1.901 -2.578 7.720) 8.359 2.578 ( -1.901 2.578 7.720) 8.359 2.835 ( -1.394 -2.140 5.128) 5.729 2.835 ( -1.394 2.140 5.128) 5.729 3.282 ( -5.490 -3.838 4.004) 7.804 3.282 ( -5.490 3.838 4.004) 7.804 3.452 ( -2.571 -4.330 -1.579) 5.277 3.452 ( -2.571 4.330 -1.579) 5.277 3.657 ( 4.998 -2.375 3.561) 6.580 3.657 ( 4.998 2.375 3.561) 6.580 3.927 ( 5.676 -2.495 8.796) 10.762 3.927 ( 5.676 2.495 8.796) 10.762 4.243 ( 0.760 -2.686 -1.299) 3.079 4.243 ( 0.760 2.686 -1.299) 3.079 4.436 ( 1.020 -4.411 4.204) 6.179 4.436 ( 1.020 4.411 4.204) 6.179 4.664 ( 9.012 -2.312 4.014) 10.133 4.664 ( 9.012 2.312 4.014) 10.133 4.993 ( -8.232 -3.236 6.848) 11.186 4.993 ( -8.232 3.236 6.848) 11.186 5.105 ( 11.099 -0.973 -4.026) 11.846 5.105 ( 11.099 0.973 -4.026) 11.846 5.343 ( 3.253 -2.870 -1.834) 4.710 5.343 ( 3.253 2.870 -1.834) 4.710 5.567 ( -0.840 -3.076 -4.027) 5.137 5.567 ( -0.840 3.076 -4.027) 5.137 5.819 ( -6.893 -8.054 0.868) 10.636 5.819 ( -6.893 8.054 0.868) 10.636 6.148 ( -3.518 -9.246 3.894) 10.631 6.148 ( -3.518 9.246 3.894) 10.631 6.804 ( 0.658 -0.584 -4.532) 4.617 6.804 ( 0.658 0.584 -4.532) 4.617 7.066 ( -5.832 -3.452 -6.596) 9.457 7.066 ( -5.832 3.452 -6.596) 9.457 ======================= Grid point 125 (48/84) ======================= q-point: ( 0.43 -0.50 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 3.583 -2.823 3.532) 5.769 1.456 ( 3.583 2.823 3.532) 5.769 1.651 ( 7.191 -5.262 5.075) 10.254 1.651 ( 7.191 5.262 5.075) 10.254 1.803 ( -6.201 -4.176 7.659) 10.703 1.803 ( -6.201 4.176 7.659) 10.703 2.030 ( 0.861 -2.766 16.455) 16.708 2.030 ( 0.861 2.766 16.455) 16.708 2.492 ( -4.138 -1.568 6.162) 7.586 2.492 ( -4.138 1.568 6.162) 7.586 2.872 ( 2.872 -3.571 -1.198) 4.737 2.872 ( 2.872 3.571 -1.198) 4.737 3.168 ( -4.170 -3.460 8.674) 10.227 3.168 ( -4.170 3.460 8.674) 10.227 3.405 ( -1.485 -1.224 1.672) 2.549 3.405 ( -1.485 1.224 1.672) 2.549 3.738 ( 2.118 -1.014 -3.056) 3.854 3.738 ( 2.118 1.014 -3.056) 3.854 4.080 ( 7.142 -2.375 6.455) 9.915 4.080 ( 7.142 2.375 6.455) 9.915 4.241 ( 0.277 -4.179 2.958) 5.127 4.241 ( 0.277 4.179 2.958) 5.127 4.398 ( -4.212 -7.372 8.728) 12.176 4.398 ( -4.212 7.372 8.728) 12.176 4.740 ( -2.444 -0.650 11.765) 12.034 4.740 ( -2.444 0.650 11.765) 12.034 5.015 ( 11.291 -0.765 0.255) 11.320 5.015 ( 11.291 0.765 0.255) 11.320 5.233 ( -5.662 -2.651 2.508) 6.736 5.233 ( -5.662 2.651 2.508) 6.736 5.381 ( 5.789 -5.103 -6.923) 10.367 5.381 ( 5.789 5.103 -6.923) 10.367 5.554 ( -1.414 -3.760 -4.316) 5.896 5.554 ( -1.414 3.760 -4.316) 5.896 5.708 ( -2.842 -5.166 -0.939) 5.970 5.708 ( -2.842 5.166 -0.939) 5.970 6.070 ( -3.009 -4.397 1.928) 5.666 6.070 ( -3.009 4.397 1.928) 5.666 6.822 ( 0.903 -0.739 -4.626) 4.771 6.822 ( 0.903 0.739 -4.626) 4.771 6.970 ( -2.924 -2.034 -7.136) 7.975 6.970 ( -2.924 2.034 -7.136) 7.975 ======================= Grid point 140 (49/84) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 0.000 0.000 -5.898) 5.898 1.289 ( 0.000 0.000 10.498) 10.498 1.378 ( 0.000 0.000 5.830) 5.830 1.687 ( 0.000 0.000 16.787) 16.787 1.852 ( 0.000 0.000 -0.778) 0.778 1.934 ( 0.000 0.000 7.021) 7.021 2.451 ( 0.000 0.000 9.323) 9.323 2.667 ( 0.000 0.000 -2.313) 2.313 2.676 ( 0.000 0.000 14.476) 14.476 2.846 ( 0.000 0.000 7.078) 7.078 2.847 ( 0.000 0.000 13.647) 13.647 2.987 ( 0.000 0.000 -6.183) 6.183 3.032 ( 0.000 0.000 4.517) 4.517 3.290 ( 0.000 0.000 1.035) 1.035 3.476 ( 0.000 0.000 -10.296) 10.296 3.583 ( 0.000 0.000 -5.129) 5.129 3.635 ( 0.000 0.000 -7.993) 7.993 3.635 ( 0.000 0.000 -7.897) 7.897 4.026 ( 0.000 0.000 20.818) 20.818 4.113 ( 0.000 0.000 -10.353) 10.353 4.130 ( 0.000 0.000 23.089) 23.089 4.133 ( 0.000 0.000 -1.841) 1.841 4.303 ( 0.000 0.000 -2.593) 2.593 4.417 ( 0.000 0.000 0.898) 0.898 4.591 ( 0.000 0.000 -5.475) 5.475 4.637 ( 0.000 0.000 2.386) 2.386 4.681 ( 0.000 0.000 6.036) 6.036 4.761 ( 0.000 0.000 -10.826) 10.826 4.882 ( 0.000 0.000 7.258) 7.258 5.188 ( 0.000 0.000 5.198) 5.198 5.355 ( 0.000 0.000 5.530) 5.530 5.475 ( 0.000 0.000 4.230) 4.230 5.569 ( 0.000 0.000 4.518) 4.518 5.712 ( 0.000 0.000 7.439) 7.439 5.907 ( 0.000 0.000 3.846) 3.846 5.930 ( 0.000 0.000 -1.322) 1.322 6.457 ( 0.000 0.000 2.829) 2.829 6.683 ( 0.000 0.000 -6.733) 6.733 6.686 ( 0.000 0.000 -3.813) 3.813 6.850 ( 0.000 0.000 -7.681) 7.681 6.855 ( 0.000 0.000 -2.279) 2.279 6.957 ( 0.000 0.000 -2.783) 2.783 ======================= Grid point 141 (50/84) ======================= q-point: ( 0.14 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 3.295 0.000 0.965) 3.433 1.342 ( 5.777 0.000 2.379) 6.248 1.406 ( 2.253 0.000 5.900) 6.316 1.712 ( 2.370 0.000 15.352) 15.534 1.833 ( -1.195 0.000 1.430) 1.863 1.981 ( 4.574 0.000 6.664) 8.083 2.437 ( -1.900 0.000 11.455) 11.612 2.575 ( -8.315 0.000 -0.086) 8.316 2.688 ( 1.537 0.000 9.495) 9.619 2.807 ( -3.818 0.000 4.929) 6.235 2.865 ( 1.570 0.000 13.552) 13.642 3.000 ( 0.434 0.000 -3.422) 3.449 3.078 ( 3.823 0.000 5.836) 6.977 3.279 ( -0.376 0.000 1.437) 1.485 3.470 ( -3.995 0.000 -3.151) 5.088 3.503 ( -7.805 0.000 -6.643) 10.249 3.513 ( 2.534 0.000 -8.345) 8.721 3.805 ( 7.388 0.000 -7.637) 10.626 4.034 ( 1.841 0.000 18.109) 18.202 4.060 ( -4.649 0.000 -3.872) 6.051 4.183 ( 4.755 0.000 21.724) 22.239 4.239 ( 5.059 0.000 -1.717) 5.343 4.376 ( 8.933 0.000 -9.295) 12.891 4.527 ( -7.027 0.000 1.543) 7.195 4.531 ( 11.180 0.000 0.423) 11.188 4.645 ( 2.413 0.000 5.886) 6.361 4.768 ( 7.355 0.000 -4.603) 8.676 4.807 ( 4.784 0.000 -10.935) 11.936 4.908 ( 2.443 0.000 6.070) 6.543 5.264 ( 6.332 0.000 4.484) 7.759 5.271 ( -6.985 0.000 5.712) 9.023 5.427 ( -5.608 0.000 6.746) 8.773 5.556 ( -0.555 0.000 4.023) 4.061 5.715 ( -0.064 0.000 5.255) 5.255 5.840 ( -4.733 0.000 2.053) 5.159 5.953 ( 0.495 0.000 0.799) 0.940 6.414 ( -4.165 0.000 2.711) 4.969 6.605 ( -9.958 0.000 -7.170) 12.271 6.691 ( 0.359 0.000 -3.999) 4.015 6.756 ( -4.302 0.000 -5.158) 6.716 6.850 ( -0.423 0.000 -2.232) 2.271 6.971 ( -0.512 0.000 -3.916) 3.950 ======================= Grid point 142 (51/84) ======================= q-point: ( 0.29 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 3.091 0.000 3.245) 4.482 1.446 ( 1.348 0.000 5.616) 5.775 1.516 ( 10.732 0.000 -1.703) 10.866 1.777 ( 3.605 0.000 11.967) 12.498 1.830 ( 1.176 0.000 4.951) 5.089 2.110 ( 7.332 0.000 5.476) 9.151 2.355 ( -12.634 0.000 1.192) 12.690 2.375 ( -3.582 0.000 12.339) 12.848 2.703 ( -5.524 0.000 6.909) 8.846 2.715 ( -0.186 0.000 5.226) 5.230 2.893 ( 0.839 0.000 14.400) 14.424 2.972 ( -3.084 0.000 1.653) 3.499 3.179 ( 6.415 0.000 5.406) 8.389 3.297 ( 2.285 0.000 2.154) 3.140 3.409 ( -1.340 0.000 -4.606) 4.797 3.430 ( -0.664 0.000 0.237) 0.704 3.546 ( 0.672 0.000 -4.411) 4.462 3.853 ( -3.856 0.000 -1.877) 4.288 3.966 ( -2.494 0.000 -5.337) 5.891 4.118 ( 5.688 0.000 13.697) 14.831 4.294 ( 0.369 0.000 8.191) 8.200 4.338 ( 4.895 0.000 -1.145) 5.027 4.382 ( 0.109 0.000 11.485) 11.486 4.599 ( 11.479 0.000 -12.416) 16.909 4.719 ( 4.230 0.000 6.764) 7.977 4.827 ( 14.055 0.000 5.357) 15.041 4.913 ( 5.025 0.000 -10.024) 11.213 4.959 ( 0.569 0.000 5.061) 5.093 4.961 ( 9.961 0.000 -8.669) 13.206 5.139 ( -1.905 0.000 -1.244) 2.275 5.266 ( -8.589 0.000 9.942) 13.138 5.407 ( 6.992 0.000 3.125) 7.659 5.546 ( -0.483 0.000 4.049) 4.077 5.699 ( -1.723 0.000 2.244) 2.829 5.727 ( -6.005 0.000 2.662) 6.569 5.947 ( -0.965 0.000 0.342) 1.024 6.290 ( -18.757 0.000 -4.381) 19.262 6.290 ( -7.678 0.000 2.660) 8.126 6.696 ( 0.099 0.000 -4.476) 4.477 6.710 ( -1.186 0.000 -5.295) 5.426 6.842 ( -0.267 0.000 -2.289) 2.304 6.931 ( -2.875 0.000 -3.732) 4.711 ======================= Grid point 143 (52/84) ======================= q-point: ( 0.43 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 2.085 0.000 2.844) 3.526 1.454 ( -0.577 0.000 4.163) 4.203 1.763 ( 12.368 0.000 1.045) 12.412 1.840 ( 1.996 0.000 8.555) 8.785 1.869 ( 2.432 0.000 4.279) 4.922 2.071 ( -13.987 0.000 -0.185) 13.988 2.250 ( 4.764 0.000 6.771) 8.279 2.312 ( -2.358 0.000 11.110) 11.357 2.623 ( -1.165 0.000 9.193) 9.266 2.665 ( -3.839 0.000 6.091) 7.200 2.899 ( 0.083 0.000 13.374) 13.375 2.914 ( -1.802 0.000 8.140) 8.337 3.321 ( 5.605 0.000 -0.643) 5.641 3.372 ( 4.826 0.000 6.024) 7.719 3.391 ( -1.705 0.000 -4.061) 4.404 3.424 ( -0.317 0.000 5.098) 5.108 3.564 ( 2.490 0.000 -2.152) 3.291 3.697 ( -9.117 0.000 -0.524) 9.132 3.986 ( 3.878 0.000 -4.573) 5.996 4.110 ( -7.337 0.000 -1.569) 7.502 4.294 ( 6.131 0.000 10.261) 11.953 4.386 ( -1.298 0.000 3.805) 4.020 4.578 ( 12.236 0.000 11.632) 16.883 4.768 ( -0.479 0.000 -7.002) 7.018 4.800 ( 3.617 0.000 7.427) 8.261 4.870 ( -3.899 0.000 7.499) 8.453 4.937 ( -0.842 0.000 6.696) 6.748 4.968 ( -0.237 0.000 -10.164) 10.167 5.125 ( 4.628 0.000 -5.225) 6.980 5.148 ( 0.120 0.000 2.139) 2.142 5.390 ( 19.646 0.000 -7.897) 21.174 5.532 ( 4.805 0.000 1.487) 5.030 5.545 ( 0.763 0.000 3.972) 4.045 5.615 ( -3.995 0.000 4.326) 5.888 5.642 ( -3.633 0.000 1.050) 3.781 5.813 ( -18.660 0.000 -9.412) 20.899 6.014 ( 0.024 0.000 5.938) 5.938 6.121 ( -8.029 0.000 3.405) 8.721 6.695 ( -0.113 0.000 -5.011) 5.012 6.696 ( -0.293 0.000 -5.356) 5.364 6.845 ( 0.662 0.000 -2.662) 2.743 6.874 ( -2.289 0.000 -3.227) 3.956 ======================= Grid point 147 (53/84) ======================= q-point: ( 0.00 0.25 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 0.000 1.844 1.904) 2.651 1.311 ( 0.000 2.972 7.397) 7.972 1.359 ( 0.000 -1.591 6.737) 6.922 1.595 ( 0.000 -7.515 15.315) 17.060 1.886 ( 0.000 5.061 0.047) 5.061 2.025 ( 0.000 6.794 5.116) 8.505 2.344 ( 0.000 -9.220 4.901) 10.441 2.386 ( 0.000 -12.728 1.462) 12.812 2.810 ( 0.000 0.317 15.586) 15.589 2.835 ( 0.000 -0.793 8.533) 8.570 2.977 ( 0.000 10.920 10.162) 14.917 3.061 ( 0.000 2.244 4.661) 5.173 3.087 ( 0.000 6.935 -5.204) 8.671 3.336 ( 0.000 5.157 -0.387) 5.172 3.375 ( 0.000 -6.326 -7.744) 10.000 3.632 ( 0.000 0.470 -5.902) 5.921 3.639 ( 0.000 0.659 -5.971) 6.007 3.682 ( 0.000 3.767 -6.865) 7.830 3.921 ( 0.000 -9.544 8.627) 12.865 3.990 ( 0.000 -3.649 3.552) 5.092 4.157 ( 0.000 3.426 1.815) 3.877 4.255 ( 0.000 -3.485 -1.519) 3.801 4.289 ( 0.000 5.484 14.099) 15.128 4.360 ( 0.000 -3.255 9.131) 9.694 4.610 ( 0.000 1.487 -5.911) 6.095 4.649 ( 0.000 1.199 -0.995) 1.558 4.703 ( 0.000 -3.495 -9.179) 9.821 4.713 ( 0.000 1.296 0.073) 1.298 4.954 ( 0.000 4.841 5.196) 7.101 5.144 ( 0.000 -3.493 4.702) 5.857 5.389 ( 0.000 2.325 4.985) 5.501 5.461 ( 0.000 -1.180 4.159) 4.323 5.595 ( 0.000 2.275 5.613) 6.057 5.694 ( 0.000 -1.562 7.678) 7.835 5.958 ( 0.000 2.834 -2.410) 3.720 5.963 ( 0.000 4.825 3.056) 5.711 6.394 ( 0.000 -5.937 4.457) 7.424 6.432 ( 0.000 -13.014 -3.006) 13.356 6.707 ( 0.000 -0.038 -5.223) 5.223 6.754 ( 0.000 -4.201 -2.810) 5.054 7.019 ( 0.000 8.062 -7.397) 10.941 7.067 ( 0.000 5.112 -4.215) 6.626 ======================= Grid point 148 (54/84) ======================= q-point: ( 0.14 0.25 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 2.121 1.414 6.396) 6.885 1.349 ( 5.389 0.738 0.836) 5.503 1.406 ( 3.976 0.992 6.519) 7.700 1.638 ( 3.888 -6.181 13.925) 15.723 1.880 ( -0.599 5.303 1.421) 5.522 2.038 ( 2.078 4.522 6.219) 7.965 2.329 ( -3.890 -8.306 6.991) 11.532 2.380 ( 1.212 -11.500 0.522) 11.575 2.769 ( -4.527 1.942 8.975) 10.238 2.812 ( -0.953 -0.465 12.703) 12.747 2.962 ( -2.216 7.675 8.275) 11.502 3.032 ( -1.899 1.893 4.344) 5.104 3.152 ( 4.571 5.862 -0.951) 7.495 3.318 ( -0.997 4.593 -0.494) 4.726 3.398 ( 1.240 -4.820 -4.673) 6.827 3.522 ( -7.277 1.033 -5.837) 9.386 3.553 ( -1.012 2.338 -4.323) 5.017 3.818 ( 4.170 -2.395 -2.501) 5.421 3.943 ( 3.100 -2.994 2.287) 4.880 4.068 ( 3.902 -0.396 10.866) 11.552 4.209 ( 4.114 -0.426 -3.062) 5.146 4.252 ( -0.540 2.244 12.263) 12.479 4.324 ( 6.836 -3.294 -4.239) 8.692 4.411 ( 1.770 -4.564 8.724) 10.004 4.602 ( 1.804 1.910 -4.610) 5.306 4.664 ( 3.123 -0.087 4.069) 5.130 4.782 ( 6.810 1.033 -6.576) 9.523 4.804 ( 7.542 1.017 -5.728) 9.525 4.981 ( 2.564 5.360 2.833) 6.582 5.205 ( 4.352 -3.881 3.096) 6.602 5.315 ( -5.754 2.415 5.962) 8.630 5.413 ( -4.723 -1.476 6.568) 8.223 5.579 ( -1.387 2.113 4.574) 5.226 5.687 ( -1.091 -2.154 5.486) 5.994 5.877 ( -4.896 3.207 0.801) 5.907 5.992 ( -0.177 2.834 -0.129) 2.843 6.307 ( -6.826 -8.441 2.506) 11.141 6.430 ( -2.040 -8.141 -0.889) 8.440 6.702 ( -0.421 0.160 -5.297) 5.316 6.760 ( 0.554 -4.118 -2.813) 5.018 6.939 ( -6.027 9.046 -5.754) 12.299 7.051 ( -2.397 3.552 -4.827) 6.455 ======================= Grid point 149 (55/84) ======================= q-point: ( 0.29 0.25 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 2.978 1.179 3.435) 4.696 1.454 ( 2.962 -0.324 2.830) 4.110 1.531 ( 9.274 2.536 3.038) 10.083 1.735 ( 5.156 -3.743 10.646) 12.407 1.877 ( 0.555 4.483 4.813) 6.601 2.124 ( 5.625 0.635 6.944) 8.959 2.207 ( -7.381 -6.693 3.207) 10.467 2.387 ( -0.952 -4.342 10.090) 11.026 2.670 ( -4.756 0.931 3.663) 6.075 2.765 ( -3.992 0.047 9.919) 10.692 2.902 ( -2.659 2.259 7.764) 8.512 2.975 ( -3.397 -0.458 7.226) 7.997 3.242 ( 3.536 4.953 3.444) 6.993 3.318 ( 1.388 2.271 1.419) 3.016 3.419 ( -2.327 0.274 -4.756) 5.302 3.426 ( 1.677 -0.946 0.721) 2.056 3.572 ( 1.569 2.724 -2.895) 4.274 3.806 ( -4.409 -5.077 0.201) 6.727 4.007 ( 1.705 4.407 -3.328) 5.780 4.132 ( 2.881 0.306 6.060) 6.717 4.238 ( 1.113 -0.594 8.645) 8.737 4.371 ( 5.149 -0.189 14.179) 15.086 4.379 ( 2.939 -1.059 -3.004) 4.334 4.520 ( 9.654 -5.575 -8.284) 13.889 4.714 ( 6.444 0.335 2.509) 6.924 4.808 ( 10.389 -2.424 5.463) 11.985 4.929 ( 6.549 2.543 -9.780) 12.041 5.002 ( 9.325 2.388 -3.097) 10.112 5.026 ( 1.001 5.043 1.339) 5.313 5.179 ( -2.029 3.668 -0.720) 4.253 5.228 ( -6.702 -3.177 8.635) 11.383 5.386 ( 4.906 -2.148 2.749) 6.020 5.538 ( -2.396 -0.511 3.683) 4.424 5.638 ( -3.796 -3.830 2.516) 5.951 5.774 ( -4.863 2.613 2.174) 5.934 5.938 ( -5.784 -3.381 -2.743) 7.239 6.144 ( -7.814 -1.953 4.017) 9.001 6.328 ( -7.751 -2.862 0.055) 8.263 6.696 ( 0.023 0.557 -5.310) 5.339 6.774 ( 0.518 -3.516 -2.628) 4.420 6.824 ( -4.171 7.376 -4.804) 9.741 6.974 ( -4.575 1.437 -4.381) 6.495 ======================= Grid point 150 (56/84) ======================= q-point: ( 0.43 0.25 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 2.341 1.641 2.080) 3.535 1.476 ( -0.503 1.499 2.243) 2.744 1.751 ( 11.201 -0.404 3.553) 11.758 1.836 ( 4.233 -1.104 7.488) 8.672 1.884 ( -0.551 1.185 4.855) 5.027 2.007 ( -10.702 -4.877 1.603) 11.870 2.263 ( 6.031 2.227 9.445) 11.426 2.352 ( -2.566 2.324 13.868) 14.293 2.599 ( -0.837 -1.505 5.361) 5.631 2.659 ( -5.475 -1.164 6.176) 8.335 2.876 ( 0.248 -0.697 7.721) 7.756 2.910 ( -2.767 -1.044 8.055) 8.581 3.305 ( 2.897 -1.333 3.401) 4.662 3.342 ( -0.295 -2.153 2.616) 3.401 3.426 ( 2.433 2.545 1.141) 3.701 3.456 ( 0.502 1.864 5.784) 6.097 3.600 ( 1.804 2.718 -4.043) 5.195 3.684 ( -6.162 -1.027 -2.056) 6.577 4.036 ( 2.260 4.379 -3.153) 5.850 4.110 ( -4.350 0.670 -1.548) 4.666 4.309 ( 6.013 1.402 9.044) 10.950 4.397 ( -1.011 -0.082 1.452) 1.772 4.558 ( 9.205 -1.663 13.270) 16.235 4.658 ( 1.673 -5.726 -0.190) 5.968 4.854 ( 6.153 1.875 -0.048) 6.432 4.923 ( -1.950 -0.655 8.945) 9.179 4.941 ( -1.795 3.047 4.077) 5.397 5.010 ( -2.654 6.543 -8.839) 11.312 5.126 ( 5.303 -1.150 -1.219) 5.561 5.179 ( 1.297 3.045 0.794) 3.403 5.313 ( 11.725 -5.283 -6.411) 14.369 5.486 ( 1.516 -2.501 0.157) 2.928 5.499 ( -0.534 -6.277 1.578) 6.494 5.542 ( -4.749 -6.599 -1.135) 8.209 5.687 ( -2.582 3.342 3.509) 5.491 5.760 ( -9.142 -1.636 -2.736) 9.682 6.057 ( 0.221 3.421 4.640) 5.769 6.152 ( -8.046 0.784 2.131) 8.361 6.707 ( 1.039 1.405 -4.907) 5.209 6.741 ( -2.305 2.731 -4.085) 5.428 6.819 ( 2.205 -0.968 -3.673) 4.392 6.883 ( -3.987 -0.207 -3.866) 5.557 ======================= Grid point 154 (57/84) ======================= q-point: ( 0.00 -0.50 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 0.000 -1.630 7.754) 7.923 1.322 ( 0.000 1.630 7.754) 7.923 1.427 ( 0.000 -7.358 9.965) 12.387 1.427 ( 0.000 7.358 9.965) 12.387 2.079 ( 0.000 -12.378 -1.483) 12.467 2.079 ( 0.000 12.378 -1.483) 12.467 2.187 ( 0.000 -8.186 5.467) 9.844 2.187 ( 0.000 8.186 5.467) 9.844 2.819 ( 0.000 -0.616 11.930) 11.946 2.819 ( 0.000 0.616 11.930) 11.946 3.092 ( 0.000 -0.438 6.846) 6.860 3.092 ( 0.000 0.438 6.846) 6.860 3.237 ( 0.000 -6.788 -6.191) 9.187 3.237 ( 0.000 6.788 -6.191) 9.187 3.535 ( 0.000 -11.469 2.536) 11.746 3.535 ( 0.000 11.469 2.536) 11.746 3.662 ( 0.000 -1.438 -4.122) 4.366 3.662 ( 0.000 1.438 -4.122) 4.366 3.891 ( 0.000 -4.774 -2.960) 5.617 3.891 ( 0.000 4.774 -2.960) 5.617 4.202 ( 0.000 -1.263 -0.408) 1.327 4.202 ( 0.000 1.263 -0.408) 1.327 4.341 ( 0.000 -0.291 18.892) 18.895 4.341 ( 0.000 0.291 18.892) 18.895 4.642 ( 0.000 -2.029 -8.883) 9.112 4.642 ( 0.000 2.029 -8.883) 9.112 4.697 ( 0.000 -2.543 -3.631) 4.433 4.697 ( 0.000 2.543 -3.631) 4.433 5.056 ( 0.000 -4.650 4.610) 6.548 5.056 ( 0.000 4.650 4.610) 6.548 5.431 ( 0.000 -1.596 4.137) 4.434 5.431 ( 0.000 1.596 4.137) 4.434 5.650 ( 0.000 -2.557 7.317) 7.751 5.650 ( 0.000 2.557 7.317) 7.751 6.033 ( 0.000 -1.648 -2.897) 3.332 6.033 ( 0.000 1.648 -2.897) 3.332 6.272 ( 0.000 -1.403 4.674) 4.880 6.272 ( 0.000 1.403 4.674) 4.880 6.710 ( 0.000 -0.579 -4.153) 4.193 6.710 ( 0.000 0.579 -4.153) 4.193 7.116 ( 0.000 -0.948 -6.211) 6.283 7.116 ( 0.000 0.948 -6.211) 6.283 ======================= Grid point 156 (58/84) ======================= q-point: ( 0.14 -0.50 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 2.679 -0.572 5.644) 6.273 1.347 ( 2.679 0.572 5.644) 6.273 1.494 ( 5.706 -6.476 9.908) 13.140 1.494 ( 5.706 6.476 9.908) 13.140 2.056 ( -1.845 -8.932 0.985) 9.174 2.056 ( -1.845 8.932 0.985) 9.174 2.202 ( 1.364 -4.199 5.179) 6.805 2.202 ( 1.364 4.199 5.179) 6.805 2.797 ( -2.279 -0.977 10.770) 11.052 2.797 ( -2.279 0.977 10.770) 11.052 3.051 ( -3.867 -0.965 7.208) 8.237 3.051 ( -3.867 0.965 7.208) 8.237 3.283 ( 3.740 -5.947 -4.206) 8.188 3.283 ( 3.740 5.947 -4.206) 8.188 3.468 ( -4.943 -6.648 -2.319) 8.603 3.468 ( -4.943 6.648 -2.319) 8.603 3.656 ( 0.692 -7.851 1.014) 7.946 3.656 ( 0.692 7.851 1.014) 7.946 4.004 ( 7.021 -4.888 0.182) 8.557 4.004 ( 7.021 4.888 0.182) 8.557 4.229 ( 3.909 -2.870 -3.604) 6.042 4.229 ( 3.909 2.870 -3.604) 6.042 4.336 ( -0.752 -3.342 14.341) 14.744 4.336 ( -0.752 3.342 14.341) 14.744 4.638 ( 2.512 -1.680 -2.452) 3.891 4.638 ( 2.512 1.680 -2.452) 3.891 4.809 ( 8.284 -0.954 -5.194) 9.824 4.809 ( 8.284 0.954 -5.194) 9.824 5.102 ( 3.706 -5.653 2.232) 7.119 5.102 ( 3.706 5.653 2.232) 7.119 5.368 ( -5.203 -2.496 5.837) 8.208 5.368 ( -5.203 2.496 5.837) 8.208 5.635 ( -1.945 -2.764 5.582) 6.526 5.635 ( -1.945 2.764 5.582) 6.526 5.971 ( -5.553 -5.078 -1.984) 7.782 5.971 ( -5.553 5.078 -1.984) 7.782 6.268 ( -0.860 -5.855 3.957) 7.119 6.268 ( -0.860 5.855 3.957) 7.119 6.711 ( 0.118 -0.938 -4.233) 4.337 6.711 ( 0.118 0.938 -4.233) 4.337 7.065 ( -4.582 -2.582 -5.767) 7.805 7.065 ( -4.582 2.582 -5.767) 7.805 ======================= Grid point 158 (59/84) ======================= q-point: ( 0.29 -0.50 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 3.922 -1.974 2.315) 4.964 1.422 ( 3.922 1.974 2.315) 4.964 1.629 ( 7.120 -5.677 8.488) 12.449 1.629 ( 7.120 5.677 8.488) 12.449 2.010 ( -2.892 -7.487 3.654) 8.819 2.010 ( -2.892 7.487 3.654) 8.819 2.248 ( 3.490 -6.669 8.097) 11.055 2.248 ( 3.490 6.669 8.097) 11.055 2.724 ( -4.894 -3.034 7.366) 9.349 2.724 ( -4.894 3.034 7.366) 9.349 2.953 ( -4.832 -1.707 7.454) 9.045 2.953 ( -4.832 1.707 7.454) 9.045 3.341 ( -0.696 -3.013 1.880) 3.619 3.341 ( -0.696 3.013 1.880) 3.619 3.405 ( 1.323 -1.296 -2.017) 2.738 3.405 ( 1.323 1.296 -2.017) 2.738 3.670 ( -0.002 -6.395 -0.359) 6.405 3.670 ( -0.002 6.395 -0.359) 6.405 4.106 ( 2.914 -3.305 2.518) 5.075 4.106 ( 2.914 3.305 2.518) 5.075 4.291 ( 0.762 -4.586 5.042) 6.858 4.291 ( 0.762 4.586 5.042) 6.858 4.411 ( 9.121 -3.696 -1.497) 9.955 4.411 ( 9.121 3.696 -1.497) 9.955 4.750 ( 7.548 -2.669 3.634) 8.792 4.750 ( 7.548 2.669 3.634) 8.792 4.999 ( 8.534 -2.762 -5.916) 10.745 4.999 ( 8.534 2.762 -5.916) 10.745 5.132 ( -1.973 -4.903 3.583) 6.385 5.132 ( -1.973 4.903 3.583) 6.385 5.302 ( 0.800 -5.953 2.321) 6.439 5.302 ( 0.800 5.953 2.321) 6.439 5.556 ( -5.721 -2.829 2.874) 6.999 5.556 ( -5.721 2.829 2.874) 6.999 5.838 ( -6.506 -3.873 -0.152) 7.573 5.838 ( -6.506 3.873 -0.152) 7.573 6.220 ( -3.979 -6.081 3.120) 7.909 6.220 ( -3.979 6.081 3.120) 7.909 6.718 ( 0.762 -1.654 -4.138) 4.521 6.718 ( 0.762 1.654 -4.138) 4.521 6.952 ( -5.826 -3.788 -4.988) 8.554 6.952 ( -5.826 3.788 -4.988) 8.554 ======================= Grid point 160 (60/84) ======================= q-point: ( 0.43 -0.50 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 1.618 -1.266 0.408) 2.095 1.482 ( 1.618 1.266 0.408) 2.095 1.780 ( 7.463 -3.192 6.319) 10.286 1.780 ( 7.463 3.192 6.319) 10.286 1.922 ( -5.855 -2.674 4.994) 8.147 1.922 ( -5.855 2.674 4.994) 8.147 2.341 ( 4.484 -3.687 13.908) 15.071 2.341 ( 4.484 3.687 13.908) 15.071 2.610 ( -5.047 -2.640 4.326) 7.152 2.610 ( -5.047 2.640 4.326) 7.152 2.883 ( -1.696 -1.114 4.869) 5.275 2.883 ( -1.696 1.114 4.869) 5.275 3.299 ( -1.518 -1.216 4.705) 5.091 3.299 ( -1.518 1.216 4.705) 5.091 3.468 ( 2.582 -0.907 4.545) 5.305 3.468 ( 2.582 0.907 4.545) 5.305 3.653 ( -1.124 -1.993 -4.389) 4.949 3.653 ( -1.124 1.993 -4.389) 4.949 4.118 ( -0.652 -1.637 -0.219) 1.775 4.118 ( -0.652 1.637 -0.219) 1.775 4.356 ( 3.874 -3.021 1.503) 5.137 4.356 ( 3.874 3.021 1.503) 5.137 4.558 ( 3.678 -2.745 7.757) 9.013 4.558 ( 3.678 2.745 7.757) 9.013 4.892 ( 2.541 -1.670 4.358) 5.313 4.892 ( 2.541 1.670 4.358) 5.313 5.037 ( 4.524 -5.715 1.341) 7.411 5.037 ( 4.524 5.715 1.341) 7.411 5.193 ( -0.639 -6.859 -7.932) 10.505 5.193 ( -0.639 6.859 -7.932) 10.505 5.294 ( -1.196 -8.173 2.282) 8.570 5.294 ( -1.196 8.173 2.282) 8.570 5.466 ( -1.141 -1.226 -1.425) 2.199 5.466 ( -1.141 1.226 -1.425) 2.199 5.739 ( -2.525 -1.387 1.916) 3.460 5.739 ( -2.525 1.387 1.916) 3.460 6.128 ( -3.647 -2.732 2.876) 5.389 6.128 ( -3.647 2.732 2.876) 5.389 6.743 ( 1.423 -1.729 -3.498) 4.153 6.743 ( 1.423 1.729 -3.498) 4.153 6.851 ( -3.404 -2.662 -4.902) 6.535 6.851 ( -3.404 2.662 -4.902) 6.535 ======================= Grid point 175 (61/84) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 0.000 0.000 -4.367) 4.367 1.434 ( 0.000 0.000 4.233) 4.233 1.479 ( 0.000 0.000 4.482) 4.482 1.870 ( 0.000 0.000 2.525) 2.525 2.007 ( 0.000 0.000 15.007) 15.007 2.068 ( 0.000 0.000 6.341) 6.341 2.493 ( 0.000 0.000 -1.378) 1.378 2.629 ( 0.000 0.000 -1.815) 1.815 2.875 ( 0.000 0.000 -4.951) 4.951 2.944 ( 0.000 0.000 11.488) 11.488 2.947 ( 0.000 0.000 3.264) 3.264 3.139 ( 0.000 0.000 5.561) 5.561 3.159 ( 0.000 0.000 15.051) 15.051 3.291 ( 0.000 0.000 -7.837) 7.837 3.320 ( 0.000 0.000 2.622) 2.622 3.460 ( 0.000 0.000 -9.191) 9.191 3.479 ( 0.000 0.000 -7.405) 7.405 3.493 ( 0.000 0.000 -3.289) 3.289 3.865 ( 0.000 0.000 -12.894) 12.894 4.111 ( 0.000 0.000 -1.414) 1.414 4.272 ( 0.000 0.000 0.007) 0.007 4.308 ( 0.000 0.000 -2.387) 2.387 4.337 ( 0.000 0.000 9.555) 9.555 4.400 ( 0.000 0.000 -1.469) 1.469 4.484 ( 0.000 0.000 -5.400) 5.400 4.515 ( 0.000 0.000 -11.579) 11.579 4.867 ( 0.000 0.000 20.104) 20.104 4.916 ( 0.000 0.000 15.672) 15.672 5.041 ( 0.000 0.000 7.402) 7.402 5.313 ( 0.000 0.000 6.089) 6.089 5.463 ( 0.000 0.000 4.875) 4.875 5.573 ( 0.000 0.000 4.913) 4.913 5.649 ( 0.000 0.000 3.360) 3.360 5.840 ( 0.000 0.000 5.233) 5.233 5.855 ( 0.000 0.000 -6.339) 6.339 5.937 ( 0.000 0.000 -1.036) 1.036 6.502 ( 0.000 0.000 1.850) 1.850 6.539 ( 0.000 0.000 -7.461) 7.461 6.623 ( 0.000 0.000 -2.522) 2.522 6.716 ( 0.000 0.000 -5.464) 5.464 6.813 ( 0.000 0.000 -2.009) 2.009 6.908 ( 0.000 0.000 -2.074) 2.074 ======================= Grid point 176 (62/84) ======================= q-point: ( 0.14 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 7.029 0.000 -3.835) 8.007 1.443 ( 0.929 0.000 3.642) 3.758 1.498 ( 1.559 0.000 3.677) 3.994 1.881 ( 1.141 0.000 3.179) 3.378 2.006 ( -0.058 0.000 13.772) 13.772 2.100 ( 2.983 0.000 5.126) 5.931 2.541 ( 4.146 0.000 0.743) 4.212 2.565 ( -6.825 0.000 -0.942) 6.889 2.830 ( -7.896 0.000 5.708) 9.743 2.835 ( -1.606 0.000 -2.013) 2.575 3.001 ( 3.371 0.000 3.507) 4.865 3.165 ( 2.135 0.000 11.985) 12.174 3.208 ( 3.016 0.000 8.205) 8.742 3.324 ( 0.905 0.000 3.944) 4.046 3.373 ( -3.878 0.000 -4.801) 6.171 3.382 ( 6.585 0.000 -4.114) 7.764 3.439 ( -0.647 0.000 -0.893) 1.103 3.630 ( 7.363 0.000 -9.262) 11.832 3.928 ( 1.722 0.000 -10.959) 11.093 4.171 ( 6.643 0.000 -4.288) 7.907 4.255 ( -0.305 0.000 -1.598) 1.627 4.257 ( -0.615 0.000 3.035) 3.096 4.395 ( -3.190 0.000 -0.430) 3.219 4.477 ( 6.111 0.000 -3.367) 6.978 4.484 ( 8.057 0.000 -3.034) 8.610 4.589 ( 4.477 0.000 -9.751) 10.730 4.861 ( -3.070 0.000 14.900) 15.213 4.918 ( 3.938 0.000 18.913) 19.318 5.061 ( 1.832 0.000 7.419) 7.642 5.369 ( 4.564 0.000 4.708) 6.557 5.391 ( -5.952 0.000 5.699) 8.240 5.554 ( -3.546 0.000 5.678) 6.694 5.630 ( -0.834 0.000 3.033) 3.145 5.816 ( -2.244 0.000 4.469) 5.001 5.816 ( -3.356 0.000 -4.531) 5.638 5.937 ( -0.568 0.000 -2.643) 2.703 6.458 ( -4.238 0.000 1.798) 4.604 6.465 ( -7.797 0.000 -6.497) 10.149 6.624 ( 0.025 0.000 -2.686) 2.686 6.662 ( -3.498 0.000 -4.178) 5.449 6.809 ( -0.307 0.000 -1.910) 1.935 6.905 ( -0.858 0.000 -2.684) 2.818 ======================= Grid point 177 (63/84) ======================= q-point: ( 0.29 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 7.574 0.000 0.078) 7.574 1.492 ( 6.259 0.000 0.044) 6.259 1.523 ( 0.544 0.000 2.511) 2.569 1.917 ( 2.221 0.000 3.867) 4.459 2.003 ( -0.300 0.000 10.476) 10.481 2.184 ( 4.958 0.000 2.196) 5.423 2.357 ( -12.539 0.000 -0.875) 12.570 2.590 ( -3.114 0.000 9.024) 9.546 2.722 ( 0.636 0.000 -2.516) 2.595 2.825 ( 0.179 0.000 4.670) 4.674 3.059 ( 2.245 0.000 7.162) 7.505 3.199 ( 0.364 0.000 11.974) 11.979 3.268 ( 2.742 0.000 5.296) 5.964 3.339 ( 0.277 0.000 -0.331) 0.432 3.364 ( 3.639 0.000 5.595) 6.674 3.469 ( 2.880 0.000 2.506) 3.818 3.498 ( 4.084 0.000 -0.295) 4.095 3.741 ( 2.698 0.000 -8.549) 8.965 3.886 ( -4.035 0.000 -4.646) 6.154 4.276 ( -7.949 0.000 -1.710) 8.131 4.290 ( 4.312 0.000 -2.892) 5.192 4.301 ( 4.306 0.000 0.668) 4.357 4.349 ( 8.693 0.000 -11.605) 14.500 4.576 ( 1.234 0.000 -1.809) 2.190 4.717 ( 9.056 0.000 -8.659) 12.530 4.727 ( 14.563 0.000 -8.657) 16.942 4.851 ( 2.872 0.000 11.513) 11.866 5.020 ( 5.270 0.000 15.044) 15.940 5.107 ( 2.334 0.000 7.754) 8.098 5.250 ( -7.263 0.000 7.982) 10.792 5.437 ( -6.405 0.000 7.141) 9.593 5.469 ( 4.759 0.000 1.573) 5.012 5.614 ( -1.065 0.000 2.310) 2.544 5.736 ( -4.033 0.000 -1.824) 4.426 5.757 ( -3.283 0.000 3.061) 4.488 5.889 ( -5.024 0.000 -5.405) 7.379 6.245 ( -11.522 0.000 -0.542) 11.535 6.336 ( -7.355 0.000 1.904) 7.597 6.611 ( -1.567 0.000 -4.639) 4.896 6.620 ( -0.486 0.000 -3.166) 3.203 6.802 ( -0.287 0.000 -1.764) 1.787 6.869 ( -2.360 0.000 -2.527) 3.458 ======================= Grid point 178 (64/84) ======================= q-point: ( 0.43 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 2.068 0.000 2.800) 3.481 1.516 ( -1.220 0.000 2.297) 2.601 1.740 ( 14.830 0.000 -2.323) 15.010 1.962 ( 2.004 0.000 4.633) 5.048 1.989 ( -1.577 0.000 5.697) 5.911 2.058 ( -14.570 0.000 -0.315) 14.573 2.318 ( 6.606 0.000 0.711) 6.644 2.462 ( -7.198 0.000 3.120) 7.845 2.786 ( 3.099 0.000 7.092) 7.740 2.824 ( -0.672 0.000 10.201) 10.223 3.109 ( 2.927 0.000 10.308) 10.715 3.172 ( -2.701 0.000 11.576) 11.887 3.315 ( 1.907 0.000 2.497) 3.142 3.343 ( -0.595 0.000 1.040) 1.198 3.481 ( 6.943 0.000 4.051) 8.039 3.525 ( 1.711 0.000 3.995) 4.346 3.552 ( 1.965 0.000 1.414) 2.421 3.674 ( -7.948 0.000 -2.018) 8.200 3.903 ( 6.273 0.000 -3.635) 7.250 4.082 ( -10.114 0.000 -1.535) 10.230 4.385 ( 3.641 0.000 -2.666) 4.513 4.392 ( 3.135 0.000 -0.424) 3.163 4.500 ( 5.371 0.000 -14.446) 15.412 4.567 ( -1.641 0.000 -10.223) 10.354 4.904 ( 7.619 0.000 -8.740) 11.595 4.951 ( 6.366 0.000 12.594) 14.112 4.964 ( 4.716 0.000 -12.593) 13.447 5.081 ( -5.907 0.000 11.011) 12.495 5.108 ( 2.893 0.000 11.035) 11.408 5.154 ( -2.130 0.000 10.411) 10.626 5.405 ( 7.377 0.000 3.977) 8.380 5.549 ( 2.724 0.000 -1.528) 3.123 5.588 ( -1.336 0.000 0.193) 1.350 5.659 ( -7.581 0.000 -3.566) 8.378 5.694 ( -2.414 0.000 3.072) 3.906 5.697 ( -8.384 0.000 1.010) 8.445 6.107 ( -0.746 0.000 3.575) 3.652 6.182 ( -6.795 0.000 2.528) 7.250 6.596 ( 0.023 0.000 -4.636) 4.636 6.606 ( -0.771 0.000 -3.907) 3.982 6.802 ( 0.404 0.000 -1.736) 1.783 6.824 ( -1.764 0.000 -1.983) 2.654 ======================= Grid point 182 (65/84) ======================= q-point: ( 0.00 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 0.000 11.594 -0.179) 11.595 1.444 ( 0.000 0.934 4.404) 4.502 1.471 ( 0.000 -0.711 4.739) 4.792 1.891 ( 0.000 -10.458 14.059) 17.522 1.912 ( 0.000 4.257 2.506) 4.940 2.126 ( 0.000 5.106 4.774) 6.990 2.312 ( 0.000 -13.017 -2.895) 13.335 2.460 ( 0.000 -9.724 2.141) 9.957 2.928 ( 0.000 4.135 -3.804) 5.618 2.962 ( 0.000 1.192 3.870) 4.049 3.154 ( 0.000 0.190 11.807) 11.809 3.162 ( 0.000 1.903 4.714) 5.084 3.190 ( 0.000 9.226 9.764) 13.434 3.244 ( 0.000 -3.328 -4.389) 5.508 3.341 ( 0.000 5.957 1.257) 6.089 3.487 ( 0.000 1.947 -8.015) 8.248 3.506 ( 0.000 2.250 -6.478) 6.857 3.545 ( 0.000 3.912 -5.805) 7.001 3.827 ( 0.000 -2.994 -11.270) 11.661 4.021 ( 0.000 -8.582 3.935) 9.441 4.221 ( 0.000 -2.081 -1.902) 2.820 4.277 ( 0.000 -3.416 4.825) 5.912 4.367 ( 0.000 3.674 -5.582) 6.683 4.485 ( 0.000 5.126 -0.481) 5.148 4.495 ( 0.000 -1.845 -11.008) 11.161 4.512 ( 0.000 2.322 -6.288) 6.703 4.845 ( 0.000 -1.989 21.151) 21.244 4.850 ( 0.000 -3.964 16.697) 17.161 5.106 ( 0.000 4.195 7.602) 8.682 5.272 ( 0.000 -3.239 6.448) 7.216 5.485 ( 0.000 1.530 4.244) 4.511 5.556 ( 0.000 -1.492 4.676) 4.908 5.694 ( 0.000 3.782 4.206) 5.656 5.815 ( 0.000 -1.845 3.607) 4.052 5.862 ( 0.000 1.051 -7.392) 7.466 5.968 ( 0.000 1.170 -2.262) 2.546 6.392 ( 0.000 -7.285 -0.559) 7.306 6.467 ( 0.000 -3.579 3.059) 4.708 6.604 ( 0.000 0.703 -5.267) 5.314 6.708 ( 0.000 -5.400 -1.846) 5.707 6.888 ( 0.000 8.254 -5.590) 9.969 6.987 ( 0.000 3.311 -3.690) 4.957 ======================= Grid point 183 (66/84) ======================= q-point: ( 0.14 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 5.024 9.121 0.094) 10.413 1.447 ( 0.555 0.285 4.071) 4.119 1.501 ( 2.543 1.091 3.298) 4.305 1.900 ( 0.774 -5.192 9.562) 10.908 1.935 ( 2.059 0.635 6.332) 6.689 2.139 ( 1.685 3.175 3.920) 5.318 2.334 ( -0.316 -12.672 -2.245) 12.873 2.439 ( 0.174 -8.001 2.082) 8.269 2.878 ( -4.737 3.972 2.710) 6.749 2.981 ( 0.293 2.853 2.049) 3.525 3.097 ( -3.856 7.340 5.596) 10.003 3.170 ( 1.028 1.995 10.810) 11.041 3.215 ( 2.508 0.597 4.907) 5.543 3.294 ( 3.421 -3.038 -1.606) 4.849 3.344 ( 1.005 0.897 0.551) 1.456 3.432 ( -2.915 2.996 -2.110) 4.683 3.496 ( 2.046 4.431 -1.671) 5.159 3.677 ( 7.520 3.562 -9.048) 12.292 3.899 ( 2.570 -2.702 -8.997) 9.739 4.059 ( 5.361 -8.253 -1.332) 9.932 4.201 ( -1.357 -2.303 -1.866) 3.260 4.292 ( 2.114 -1.677 2.388) 3.604 4.371 ( -0.146 1.510 -1.802) 2.355 4.466 ( 1.626 -0.073 -6.404) 6.608 4.570 ( 6.782 4.129 -3.410) 8.641 4.610 ( 6.016 1.675 -10.449) 12.173 4.829 ( -0.197 -1.780 16.463) 16.560 4.893 ( 3.646 -2.333 18.741) 19.235 5.114 ( 0.950 4.193 7.217) 8.401 5.306 ( 2.399 -3.963 5.436) 7.142 5.430 ( -4.215 2.066 5.108) 6.937 5.539 ( -2.377 -1.998 5.640) 6.438 5.663 ( -2.761 3.311 3.512) 5.561 5.779 ( -3.320 -1.806 1.837) 4.202 5.834 ( -2.267 0.831 -4.140) 4.792 5.948 ( -2.536 -0.760 -4.142) 4.916 6.336 ( -4.978 -4.859 1.272) 7.071 6.440 ( -3.071 -3.198 1.490) 4.677 6.597 ( -0.464 0.716 -5.283) 5.352 6.713 ( 0.548 -5.188 -1.882) 5.546 6.838 ( -4.175 8.398 -4.303) 10.318 6.966 ( -2.194 2.388 -3.700) 4.920 ======================= Grid point 184 (67/84) ======================= q-point: ( 0.29 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 2.663 1.819 2.849) 4.303 1.483 ( 3.336 -0.748 1.256) 3.643 1.576 ( 6.227 6.356 0.744) 8.929 1.924 ( 1.596 -2.711 7.053) 7.723 1.978 ( 1.710 0.697 6.273) 6.539 2.201 ( 1.817 -2.880 1.176) 3.602 2.238 ( -4.934 -2.358 0.438) 5.486 2.526 ( 6.690 -9.365 2.417) 11.760 2.742 ( -8.574 6.889 5.002) 12.083 2.919 ( -4.372 3.001 6.340) 8.265 3.072 ( 0.298 1.037 8.933) 8.998 3.175 ( -1.383 -1.948 10.273) 10.547 3.295 ( 4.569 2.316 2.530) 5.713 3.340 ( 1.622 0.796 0.608) 1.906 3.372 ( 1.962 0.701 2.243) 3.061 3.457 ( 4.789 -0.697 2.732) 5.557 3.552 ( 2.349 3.841 -0.002) 4.502 3.759 ( -1.115 -0.859 -5.691) 5.863 3.914 ( 1.144 3.914 -5.075) 6.510 4.167 ( -1.170 -2.277 -4.809) 5.448 4.206 ( 5.623 -6.620 -4.691) 9.871 4.356 ( 0.342 -2.366 -2.301) 3.318 4.385 ( 5.545 3.143 -3.208) 7.135 4.560 ( 6.317 -3.150 -0.613) 7.085 4.692 ( 6.575 3.463 -8.012) 10.928 4.795 ( 10.974 2.242 -11.173) 15.821 4.872 ( 4.165 1.855 11.302) 12.187 4.989 ( 5.200 -2.631 14.143) 15.297 5.139 ( 1.066 3.068 7.068) 7.778 5.287 ( -4.486 2.163 6.870) 8.485 5.380 ( -1.727 -3.214 6.345) 7.320 5.476 ( -1.445 -1.074 4.847) 5.171 5.591 ( -3.981 -1.088 1.004) 4.247 5.702 ( -3.790 -2.232 2.795) 5.211 5.780 ( -2.876 0.788 -1.242) 3.230 5.845 ( -7.485 -3.750 -6.322) 10.491 6.214 ( -6.145 0.494 3.010) 6.860 6.335 ( -6.895 -1.594 0.621) 7.104 6.594 ( 0.410 1.148 -4.899) 5.049 6.730 ( 0.807 -4.422 -1.842) 4.857 6.747 ( -3.930 7.153 -2.991) 8.692 6.901 ( -3.810 0.762 -3.015) 4.918 ======================= Grid point 185 (68/84) ======================= q-point: ( 0.43 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 1.568 0.370 2.245) 2.763 1.509 ( -0.445 -0.526 1.389) 1.550 1.772 ( 11.284 2.918 -0.681) 11.675 1.949 ( -1.033 -2.975 3.246) 4.522 1.994 ( -0.145 1.169 4.795) 4.937 2.036 ( -8.389 -0.934 2.934) 8.936 2.352 ( 8.376 3.843 0.594) 9.235 2.544 ( -10.075 6.208 1.669) 11.951 2.678 ( 7.696 -7.234 7.049) 12.698 2.821 ( -5.863 -2.245 9.744) 11.591 3.088 ( 1.296 -1.173 12.818) 12.937 3.126 ( -2.466 -3.118 11.629) 12.290 3.354 ( 1.837 2.087 3.211) 4.247 3.371 ( 0.564 1.425 1.954) 2.483 3.471 ( 6.542 0.733 1.780) 6.819 3.551 ( 3.328 -0.442 0.872) 3.468 3.568 ( -0.590 2.561 2.837) 3.867 3.659 ( -6.625 -1.370 -0.564) 6.788 3.971 ( 4.381 6.207 -3.572) 8.396 4.084 ( -5.857 1.805 -2.101) 6.479 4.310 ( 3.733 -6.401 -7.402) 10.473 4.352 ( -0.588 -4.852 -4.334) 6.532 4.538 ( 7.770 3.949 -7.146) 11.271 4.640 ( -0.600 5.295 -6.972) 8.775 4.862 ( 8.765 -3.028 -5.073) 10.570 4.956 ( 2.085 -1.043 -1.342) 2.690 4.983 ( 6.003 2.382 -0.383) 6.470 5.061 ( 0.525 -0.439 7.130) 7.163 5.147 ( 0.059 1.828 8.351) 8.549 5.182 ( -5.290 2.181 10.922) 12.330 5.376 ( 5.275 -1.799 5.792) 8.038 5.491 ( 0.585 -3.869 -0.626) 3.962 5.520 ( -2.492 -4.265 -0.425) 4.958 5.584 ( -8.709 -7.842 3.467) 12.221 5.717 ( -2.221 2.854 -1.699) 3.996 5.726 ( -2.079 1.724 0.093) 2.703 6.129 ( -1.035 1.803 2.626) 3.349 6.189 ( -6.239 -0.095 1.414) 6.398 6.617 ( 1.861 2.505 -3.992) 5.066 6.669 ( -3.147 4.354 -3.031) 6.168 6.765 ( 2.218 -2.459 -1.982) 3.859 6.824 ( -3.481 -0.872 -2.264) 4.243 ======================= Grid point 189 (69/84) ======================= q-point: ( 0.00 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 0.000 -1.255 5.144) 5.295 1.451 ( 0.000 1.255 5.144) 5.295 1.605 ( 0.000 -15.075 7.587) 16.876 1.605 ( 0.000 15.075 7.587) 16.876 2.061 ( 0.000 -9.813 0.137) 9.814 2.061 ( 0.000 9.813 0.137) 9.814 2.269 ( 0.000 -8.099 2.904) 8.604 2.269 ( 0.000 8.099 2.904) 8.604 2.980 ( 0.000 -0.270 1.976) 1.994 2.980 ( 0.000 0.270 1.976) 1.994 3.170 ( 0.000 -1.879 1.497) 2.403 3.170 ( 0.000 1.879 1.497) 2.403 3.216 ( 0.000 -1.563 5.826) 6.032 3.216 ( 0.000 1.563 5.826) 6.032 3.505 ( 0.000 -1.530 -5.230) 5.449 3.505 ( 0.000 1.530 -5.230) 5.449 3.589 ( 0.000 -3.161 -3.844) 4.977 3.589 ( 0.000 3.161 -3.844) 4.977 3.816 ( 0.000 -6.086 -0.977) 6.164 3.816 ( 0.000 6.086 -0.977) 6.164 4.217 ( 0.000 -1.704 1.751) 2.443 4.217 ( 0.000 1.704 1.751) 2.443 4.441 ( 0.000 -3.125 -9.036) 9.561 4.441 ( 0.000 3.125 -9.036) 9.561 4.552 ( 0.000 -0.007 -7.958) 7.958 4.552 ( 0.000 0.007 -7.958) 7.958 4.805 ( 0.000 -0.528 22.718) 22.725 4.805 ( 0.000 0.528 22.718) 22.724 5.193 ( 0.000 -4.010 6.934) 8.010 5.193 ( 0.000 4.010 6.934) 8.010 5.519 ( 0.000 -1.743 4.187) 4.535 5.519 ( 0.000 1.743 4.187) 4.535 5.769 ( 0.000 -2.703 3.956) 4.791 5.769 ( 0.000 2.703 3.956) 4.791 5.923 ( 0.000 -4.383 -7.472) 8.663 5.923 ( 0.000 4.383 -7.472) 8.663 6.367 ( 0.000 -4.157 4.817) 6.363 6.367 ( 0.000 4.157 4.817) 6.363 6.632 ( 0.000 -2.073 -3.791) 4.321 6.632 ( 0.000 2.073 -3.791) 4.321 7.001 ( 0.000 -2.270 -5.140) 5.619 7.001 ( 0.000 2.270 -5.140) 5.619 ======================= Grid point 191 (70/84) ======================= q-point: ( 0.14 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 0.243 -0.703 4.510) 4.571 1.447 ( 0.243 0.703 4.510) 4.571 1.664 ( 4.745 -12.875 6.676) 15.259 1.664 ( 4.745 12.875 6.676) 15.259 2.066 ( 0.406 -8.753 0.686) 8.789 2.066 ( 0.406 8.753 0.686) 8.789 2.278 ( 1.147 -6.294 2.408) 6.836 2.278 ( 1.147 6.294 2.408) 6.836 2.961 ( -2.269 -3.396 4.797) 6.300 2.961 ( -2.269 3.396 4.797) 6.300 3.183 ( -0.996 -3.114 4.855) 5.853 3.183 ( -0.996 3.114 4.855) 5.853 3.238 ( 4.008 -2.029 2.060) 4.941 3.238 ( 4.008 2.029 2.060) 4.941 3.424 ( -3.536 -3.669 -1.228) 5.241 3.424 ( -3.536 3.669 -1.228) 5.241 3.655 ( 2.110 -7.981 -2.715) 8.691 3.655 ( 2.110 7.981 -2.715) 8.691 3.895 ( 7.325 -5.245 -6.276) 10.979 3.895 ( 7.325 5.245 -6.276) 10.979 4.215 ( 0.456 -3.351 1.425) 3.670 4.215 ( 0.456 3.351 1.425) 3.670 4.437 ( -0.342 -2.799 -5.143) 5.865 4.437 ( -0.342 2.799 -5.143) 5.865 4.626 ( 6.567 -1.028 -9.284) 11.418 4.626 ( 6.567 1.028 -9.284) 11.418 4.834 ( 3.037 -2.418 19.360) 19.745 4.834 ( 3.037 2.418 19.360) 19.745 5.213 ( 1.581 -4.772 6.399) 8.138 5.213 ( 1.581 4.772 6.399) 8.138 5.481 ( -3.418 -2.832 4.953) 6.651 5.481 ( -3.418 2.832 4.953) 6.651 5.738 ( -3.305 -2.703 3.982) 5.838 5.738 ( -3.305 2.703 3.982) 5.838 5.878 ( -3.936 -3.892 -6.913) 8.856 5.878 ( -3.936 3.892 -6.913) 8.856 6.347 ( -2.163 -4.386 4.019) 6.330 6.347 ( -2.163 4.386 4.019) 6.330 6.631 ( 0.094 -2.550 -3.808) 4.584 6.631 ( 0.094 2.550 -3.808) 4.584 6.962 ( -3.586 -3.014 -4.503) 6.498 6.962 ( -3.586 3.014 -4.503) 6.498 ======================= Grid point 193 (71/84) ======================= q-point: ( 0.29 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 1.551 -0.616 2.628) 3.113 1.468 ( 1.551 0.616 2.628) 3.113 1.767 ( 4.933 -9.853 4.794) 12.017 1.767 ( 4.933 9.853 4.794) 12.017 2.064 ( -1.073 -5.809 2.167) 6.292 2.064 ( -1.073 5.809 2.167) 6.292 2.335 ( 5.019 -7.514 1.319) 9.132 2.335 ( 5.019 7.514 1.319) 9.132 2.882 ( -5.756 -5.393 8.139) 11.334 2.882 ( -5.756 5.393 8.139) 11.334 3.119 ( -3.606 -3.022 8.955) 10.115 3.119 ( -3.606 3.022 8.955) 10.115 3.344 ( 3.724 -1.526 0.455) 4.050 3.344 ( 3.724 1.526 0.455) 4.050 3.414 ( 3.348 -3.306 1.809) 5.041 3.414 ( 3.348 3.306 1.809) 5.041 3.664 ( -1.002 -6.392 -0.948) 6.539 3.664 ( -1.002 6.392 -0.948) 6.539 4.047 ( 6.138 -7.516 -8.430) 12.854 4.047 ( 6.138 7.516 -8.430) 12.854 4.233 ( 0.033 -6.753 -1.347) 6.886 4.233 ( 0.033 6.753 -1.347) 6.886 4.470 ( 5.467 -4.487 -1.130) 7.162 4.470 ( 5.467 4.487 -1.130) 7.162 4.789 ( 8.444 -3.230 -10.430) 13.803 4.789 ( 8.444 3.230 -10.430) 13.803 4.925 ( 5.247 -3.020 12.736) 14.102 4.925 ( 5.247 3.020 12.736) 14.102 5.232 ( -0.495 -5.312 6.266) 8.230 5.232 ( -0.495 5.312 6.266) 8.230 5.410 ( -2.414 -4.197 5.479) 7.312 5.410 ( -2.414 4.197 5.479) 7.312 5.623 ( -7.746 -3.905 2.888) 9.142 5.623 ( -7.746 3.905 2.888) 9.142 5.795 ( -3.425 -1.042 -4.007) 5.373 5.795 ( -3.425 1.042 -4.007) 5.373 6.272 ( -5.108 -3.773 2.233) 6.731 6.272 ( -5.108 3.773 2.233) 6.731 6.644 ( 1.292 -3.348 -3.322) 4.891 6.644 ( 1.292 3.348 -3.322) 4.891 6.871 ( -4.934 -3.817 -3.261) 7.038 6.871 ( -4.934 3.817 -3.261) 7.038 ======================= Grid point 195 (72/84) ======================= q-point: ( 0.43 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 0.865 -0.631 1.115) 1.546 1.496 ( 0.865 0.631 1.115) 1.546 1.856 ( 3.261 -4.748 1.402) 5.928 1.856 ( 3.261 4.748 1.402) 5.928 2.021 ( -2.396 -0.981 5.103) 5.723 2.021 ( -2.396 0.981 5.103) 5.723 2.484 ( 8.620 -8.017 -0.265) 11.774 2.484 ( 8.620 8.017 -0.265) 11.774 2.718 ( -9.241 -6.965 8.649) 14.447 2.718 ( -9.241 6.965 8.649) 14.447 3.081 ( -0.414 -0.815 13.477) 13.508 3.081 ( -0.414 0.815 13.477) 13.508 3.377 ( 0.597 -0.387 4.023) 4.085 3.377 ( 0.597 0.387 4.023) 4.085 3.518 ( 4.887 -2.593 -0.813) 5.592 3.518 ( 4.887 2.593 -0.813) 5.592 3.620 ( -3.060 -2.259 1.341) 4.033 3.620 ( -3.060 2.259 1.341) 4.033 4.125 ( 1.436 -5.942 -0.251) 6.118 4.125 ( 1.436 5.942 -0.251) 6.118 4.215 ( -0.624 -5.237 -10.543) 11.789 4.215 ( -0.624 5.237 -10.543) 11.789 4.644 ( 8.604 -4.836 -2.558) 10.196 4.644 ( 8.604 4.836 -2.558) 10.196 4.890 ( -0.363 -4.805 -7.842) 9.204 4.890 ( -0.363 4.805 -7.842) 9.204 5.036 ( 5.686 -2.189 6.142) 8.652 5.036 ( 5.686 2.189 6.142) 8.652 5.189 ( -3.190 -1.734 7.517) 8.348 5.189 ( -3.190 1.734 7.517) 8.348 5.401 ( 1.132 -4.720 4.643) 6.717 5.401 ( 1.132 4.720 4.643) 6.717 5.470 ( -5.527 -0.753 1.701) 5.832 5.470 ( -5.527 0.753 1.701) 5.832 5.749 ( -1.064 -0.118 -1.182) 1.595 5.749 ( -1.064 0.118 -1.182) 1.595 6.168 ( -3.695 -1.674 1.260) 4.247 6.168 ( -3.695 1.674 1.260) 4.247 6.684 ( 2.324 -3.168 -2.512) 4.664 6.684 ( 2.324 3.168 -2.512) 4.664 6.777 ( -3.719 -3.343 -2.721) 5.693 6.777 ( -3.719 3.343 -2.721) 5.693 ======================= Grid point 210 (73/84) ======================= q-point: ( 0.00 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 0.000 0.000 -1.605) 1.605 1.476 ( 0.000 0.000 0.689) 0.689 1.544 ( 0.000 0.000 1.837) 1.837 1.923 ( 0.000 0.000 1.915) 1.915 2.163 ( 0.000 0.000 2.761) 2.761 2.246 ( 0.000 0.000 7.976) 7.976 2.464 ( 0.000 0.000 -0.968) 0.968 2.586 ( 0.000 0.000 -2.304) 2.304 2.806 ( 0.000 0.000 -1.840) 1.840 2.988 ( 0.000 0.000 1.178) 1.178 3.091 ( 0.000 0.000 3.445) 3.445 3.152 ( 0.000 0.000 -2.838) 2.838 3.255 ( 0.000 0.000 2.527) 2.527 3.310 ( 0.000 0.000 -4.864) 4.864 3.320 ( 0.000 0.000 2.226) 2.226 3.367 ( 0.000 0.000 -3.299) 3.299 3.451 ( 0.000 0.000 7.528) 7.528 3.459 ( 0.000 0.000 -0.590) 0.590 3.670 ( 0.000 0.000 -5.695) 5.695 4.081 ( 0.000 0.000 -1.042) 1.042 4.242 ( 0.000 0.000 -2.408) 2.408 4.287 ( 0.000 0.000 0.740) 0.740 4.290 ( 0.000 0.000 -6.832) 6.832 4.379 ( 0.000 0.000 -0.586) 0.586 4.396 ( 0.000 0.000 -2.692) 2.692 4.472 ( 0.000 0.000 2.326) 2.326 5.143 ( 0.000 0.000 2.716) 2.716 5.211 ( 0.000 0.000 10.837) 10.837 5.241 ( 0.000 0.000 14.867) 14.867 5.396 ( 0.000 0.000 2.012) 2.012 5.531 ( 0.000 0.000 1.855) 1.855 5.644 ( 0.000 0.000 1.965) 1.965 5.694 ( 0.000 0.000 -8.683) 8.683 5.695 ( 0.000 0.000 1.231) 1.231 5.872 ( 0.000 0.000 -4.147) 4.147 5.910 ( 0.000 0.000 1.829) 1.829 6.426 ( 0.000 0.000 -3.190) 3.190 6.529 ( 0.000 0.000 0.745) 0.745 6.589 ( 0.000 0.000 -0.870) 0.870 6.643 ( 0.000 0.000 -1.912) 1.912 6.782 ( 0.000 0.000 -0.904) 0.904 6.880 ( 0.000 0.000 -0.748) 0.748 ======================= Grid point 211 (74/84) ======================= q-point: ( 0.14 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 7.680 0.000 -1.474) 7.820 1.485 ( 0.845 0.000 0.905) 1.238 1.548 ( 0.360 0.000 1.323) 1.371 1.937 ( 1.307 0.000 1.829) 2.248 2.169 ( 0.767 0.000 1.844) 1.997 2.225 ( -2.005 0.000 7.180) 7.455 2.532 ( 6.374 0.000 -0.681) 6.410 2.533 ( -6.616 0.000 -1.927) 6.891 2.790 ( 1.493 0.000 -1.640) 2.218 2.895 ( -10.933 0.000 1.136) 10.991 3.084 ( 7.086 0.000 3.583) 7.940 3.267 ( 1.276 0.000 0.941) 1.586 3.292 ( 3.151 0.000 1.727) 3.593 3.332 ( 2.929 0.000 0.078) 2.930 3.369 ( 6.598 0.000 0.790) 6.645 3.417 ( 3.567 0.000 -1.900) 4.041 3.494 ( 3.861 0.000 -2.973) 4.873 3.503 ( 4.783 0.000 9.193) 10.363 3.706 ( 2.088 0.000 -8.482) 8.735 4.111 ( 2.978 0.000 -1.628) 3.394 4.183 ( -4.753 0.000 -6.241) 7.844 4.253 ( -1.772 0.000 0.326) 1.802 4.338 ( 4.718 0.000 -2.107) 5.167 4.444 ( 5.628 0.000 -0.925) 5.704 4.457 ( 3.821 0.000 -3.394) 5.111 4.469 ( 0.254 0.000 0.703) 0.748 5.164 ( 1.914 0.000 2.742) 3.344 5.169 ( -2.541 0.000 12.745) 12.996 5.276 ( 2.522 0.000 14.722) 14.937 5.406 ( 0.676 0.000 -1.476) 1.623 5.472 ( -4.725 0.000 2.204) 5.214 5.639 ( -2.758 0.000 2.882) 3.989 5.664 ( -1.330 0.000 0.339) 1.373 5.676 ( -1.701 0.000 -8.524) 8.692 5.861 ( -1.289 0.000 -3.612) 3.835 5.878 ( -3.003 0.000 1.654) 3.429 6.375 ( -4.848 0.000 -2.322) 5.375 6.484 ( -4.275 0.000 0.732) 4.337 6.588 ( -0.236 0.000 -0.975) 1.003 6.602 ( -3.306 0.000 -1.675) 3.706 6.780 ( -0.162 0.000 -0.838) 0.853 6.869 ( -1.144 0.000 -0.924) 1.470 ======================= Grid point 212 (75/84) ======================= q-point: ( 0.29 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 12.860 0.000 -0.794) 12.885 1.509 ( 1.559 0.000 0.838) 1.770 1.554 ( 0.067 0.000 0.703) 0.706 1.975 ( 2.393 0.000 1.725) 2.950 2.168 ( -3.415 0.000 5.635) 6.589 2.205 ( 2.784 0.000 0.287) 2.799 2.325 ( -12.436 0.000 -2.063) 12.606 2.659 ( -6.535 0.000 -1.697) 6.752 2.722 ( 6.143 0.000 2.987) 6.831 2.873 ( 5.404 0.000 0.638) 5.442 3.220 ( 5.264 0.000 7.805) 9.415 3.265 ( -0.498 0.000 0.274) 0.569 3.367 ( 3.745 0.000 2.942) 4.762 3.418 ( 4.375 0.000 4.207) 6.070 3.486 ( 3.527 0.000 -0.167) 3.531 3.498 ( 3.591 0.000 2.068) 4.144 3.591 ( 4.709 0.000 -3.956) 6.151 3.616 ( 5.208 0.000 13.166) 14.159 3.723 ( 0.695 0.000 -11.256) 11.277 4.085 ( -4.694 0.000 -11.249) 12.189 4.200 ( 5.300 0.000 -3.228) 6.205 4.243 ( 1.162 0.000 -1.514) 1.909 4.393 ( -0.679 0.000 5.380) 5.423 4.487 ( -0.069 0.000 -3.762) 3.763 4.560 ( 7.656 0.000 -6.316) 9.925 4.606 ( 9.661 0.000 -3.107) 10.148 5.148 ( 1.240 0.000 13.994) 14.049 5.215 ( 2.998 0.000 2.910) 4.178 5.331 ( 2.363 0.000 14.303) 14.497 5.370 ( -4.654 0.000 3.439) 5.787 5.420 ( 0.839 0.000 -6.441) 6.495 5.540 ( -5.570 0.000 3.199) 6.423 5.625 ( -3.283 0.000 -9.468) 10.021 5.632 ( -2.638 0.000 -0.227) 2.648 5.802 ( -3.880 0.000 1.294) 4.090 5.812 ( -3.393 0.000 -1.281) 3.626 6.247 ( -6.666 0.000 0.307) 6.673 6.363 ( -7.167 0.000 0.743) 7.206 6.541 ( -2.093 0.000 -2.072) 2.945 6.576 ( -0.959 0.000 -1.196) 1.533 6.776 ( -0.173 0.000 -0.738) 0.758 6.835 ( -2.011 0.000 -0.894) 2.201 ======================= Grid point 213 (76/84) ======================= q-point: ( 0.43 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 1.291 0.000 1.702) 2.136 1.548 ( -0.602 0.000 0.953) 1.127 1.697 ( 15.434 0.000 -1.512) 15.508 2.015 ( -14.770 0.000 -0.594) 14.782 2.033 ( 3.197 0.000 2.091) 3.820 2.105 ( -4.156 0.000 2.646) 4.926 2.310 ( 6.345 0.000 -0.742) 6.388 2.469 ( -8.947 0.000 -0.779) 8.981 2.909 ( 7.670 0.000 3.845) 8.580 2.965 ( 2.223 0.000 3.215) 3.909 3.257 ( 0.003 0.000 0.988) 0.988 3.271 ( -0.311 0.000 6.877) 6.884 3.427 ( 1.971 0.000 4.053) 4.507 3.456 ( -0.803 0.000 5.220) 5.281 3.524 ( 1.009 0.000 -1.264) 1.618 3.534 ( 0.450 0.000 -2.761) 2.798 3.659 ( 2.092 0.000 4.290) 4.773 3.680 ( 0.709 0.000 13.641) 13.660 3.817 ( 7.984 0.000 -7.166) 10.728 3.976 ( -6.546 0.000 -11.168) 12.945 4.295 ( 4.159 0.000 -4.225) 5.928 4.317 ( 5.018 0.000 -3.751) 6.265 4.357 ( -2.142 0.000 0.666) 2.243 4.427 ( -5.092 0.000 -4.094) 6.534 4.726 ( 6.649 0.000 -6.302) 9.161 4.767 ( 3.728 0.000 -5.665) 6.782 5.215 ( 4.270 0.000 12.377) 13.093 5.268 ( 0.333 0.000 6.855) 6.863 5.316 ( 0.771 0.000 4.331) 4.399 5.349 ( -0.956 0.000 11.234) 11.275 5.447 ( 1.394 0.000 -8.080) 8.199 5.448 ( -2.123 0.000 0.945) 2.324 5.542 ( -3.851 0.000 -7.312) 8.265 5.561 ( -3.819 0.000 -2.312) 4.464 5.742 ( -1.552 0.000 1.416) 2.101 5.747 ( -2.106 0.000 1.784) 2.760 6.156 ( -1.017 0.000 1.355) 1.694 6.217 ( -6.164 0.000 0.951) 6.237 6.526 ( 0.517 0.000 -2.058) 2.122 6.550 ( -1.466 0.000 -1.578) 2.154 6.778 ( 0.408 0.000 -0.673) 0.787 6.797 ( -1.498 0.000 -0.714) 1.659 ======================= Grid point 217 (77/84) ======================= q-point: ( 0.00 0.25 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 0.000 16.331 -0.144) 16.332 1.493 ( 0.000 1.343 1.039) 1.699 1.537 ( 0.000 -0.578 1.847) 1.935 1.962 ( 0.000 3.833 1.836) 4.251 2.122 ( 0.000 -14.647 8.681) 17.026 2.197 ( 0.000 3.280 2.055) 3.870 2.253 ( 0.000 -10.548 -3.352) 11.068 2.476 ( 0.000 -8.709 -0.045) 8.709 2.859 ( 0.000 5.005 -2.191) 5.463 2.994 ( 0.000 -0.209 0.150) 0.257 3.160 ( 0.000 1.379 -1.092) 1.759 3.269 ( 0.000 1.370 1.688) 2.174 3.286 ( 0.000 -1.050 1.682) 1.983 3.324 ( 0.000 4.932 3.131) 5.841 3.361 ( 0.000 3.882 -3.182) 5.019 3.382 ( 0.000 7.742 -1.034) 7.811 3.455 ( 0.000 0.177 3.981) 3.985 3.475 ( 0.000 1.423 -1.522) 2.084 3.661 ( 0.000 0.637 -4.559) 4.603 4.096 ( 0.000 -4.152 3.727) 5.580 4.169 ( 0.000 -1.664 -3.534) 3.906 4.276 ( 0.000 0.405 -2.542) 2.574 4.291 ( 0.000 -0.094 -5.252) 5.253 4.364 ( 0.000 -1.679 1.407) 2.191 4.410 ( 0.000 0.432 -2.927) 2.958 4.443 ( 0.000 -2.450 -2.267) 3.338 5.158 ( 0.000 1.774 8.363) 8.550 5.235 ( 0.000 -0.641 15.650) 15.663 5.235 ( 0.000 1.971 7.271) 7.534 5.362 ( 0.000 -2.898 2.404) 3.766 5.544 ( 0.000 1.154 1.578) 1.955 5.623 ( 0.000 -1.816 1.842) 2.587 5.678 ( 0.000 -0.744 -9.914) 9.942 5.752 ( 0.000 4.654 1.517) 4.895 5.773 ( 0.000 -5.244 -6.042) 8.000 5.951 ( 0.000 -0.771 0.779) 1.096 6.414 ( 0.000 -0.509 2.403) 2.456 6.507 ( 0.000 0.096 -4.207) 4.208 6.511 ( 0.000 -1.684 1.251) 2.098 6.683 ( 0.000 -6.416 -0.670) 6.451 6.811 ( 0.000 7.875 -2.026) 8.131 6.932 ( 0.000 2.053 -1.570) 2.584 ======================= Grid point 218 (78/84) ======================= q-point: ( 0.14 0.25 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 5.839 14.656 0.183) 15.778 1.498 ( 0.421 1.004 1.177) 1.603 1.541 ( 0.354 -0.434 0.978) 1.127 1.975 ( 1.231 3.582 1.943) 4.257 2.125 ( -0.139 -12.060 7.773) 14.349 2.191 ( -0.082 0.900 1.742) 1.963 2.272 ( 0.421 -10.066 -4.185) 10.910 2.454 ( -0.448 -7.635 0.008) 7.648 2.882 ( 1.575 5.910 -0.780) 6.165 3.005 ( -0.383 2.831 0.386) 2.882 3.179 ( 1.088 6.288 3.090) 7.091 3.282 ( -0.564 2.377 1.212) 2.727 3.294 ( 2.838 0.276 2.889) 4.059 3.321 ( 2.334 -0.435 3.671) 4.371 3.384 ( 2.608 -0.364 1.004) 2.818 3.425 ( 3.791 3.772 -4.237) 6.823 3.503 ( 3.319 -0.575 4.969) 6.004 3.541 ( 5.425 2.646 -3.324) 6.891 3.702 ( 2.970 0.946 -6.995) 7.658 4.060 ( -3.362 -8.968 -1.274) 9.662 4.154 ( 1.123 3.644 -0.649) 3.868 4.296 ( 0.210 2.244 -2.254) 3.187 4.346 ( 3.337 0.109 -2.006) 3.895 4.391 ( 3.934 -3.645 2.230) 5.808 4.453 ( 3.400 -0.388 -4.268) 5.470 4.471 ( 3.553 -0.785 -4.991) 6.177 5.158 ( -0.366 1.044 12.013) 12.064 5.220 ( -0.077 3.330 4.268) 5.414 5.252 ( 1.180 -2.044 14.705) 14.893 5.371 ( 0.468 -2.562 0.415) 2.637 5.503 ( -3.013 2.185 2.225) 4.336 5.614 ( -1.598 -2.840 0.744) 3.343 5.659 ( -2.258 0.042 -6.797) 7.162 5.716 ( -2.705 3.972 0.177) 4.809 5.753 ( -1.795 -5.475 -5.626) 8.053 5.912 ( -3.877 -1.541 0.622) 4.218 6.373 ( -4.069 0.564 2.058) 4.595 6.467 ( -4.196 -1.533 0.917) 4.561 6.504 ( -0.000 0.111 -3.566) 3.568 6.688 ( 0.509 -5.980 -0.687) 6.041 6.779 ( -2.886 7.794 -1.570) 8.458 6.913 ( -1.883 1.547 -1.474) 2.849 ======================= Grid point 219 (79/84) ======================= q-point: ( 0.29 0.25 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 6.279 6.154 2.578) 9.162 1.510 ( 1.262 0.205 1.052) 1.656 1.560 ( 3.348 3.896 -1.970) 5.501 2.010 ( 1.976 2.675 2.290) 4.038 2.099 ( -2.910 -8.965 4.645) 10.508 2.188 ( -3.292 -5.392 -1.858) 6.585 2.237 ( 0.885 2.359 -0.213) 2.529 2.523 ( 5.680 -9.965 -0.898) 11.506 2.830 ( -6.893 8.877 2.638) 11.545 2.998 ( 1.340 5.351 1.399) 5.691 3.243 ( 4.109 1.978 7.691) 8.941 3.271 ( -0.250 1.146 1.399) 1.826 3.376 ( 4.414 0.798 4.673) 6.478 3.403 ( 3.927 -2.065 3.900) 5.907 3.458 ( 4.086 -1.826 4.881) 6.622 3.509 ( 3.510 3.093 -4.971) 6.826 3.558 ( 2.226 -4.130 3.043) 5.593 3.643 ( 3.563 1.582 -0.589) 3.942 3.764 ( 3.355 3.002 -9.055) 10.112 4.001 ( -2.321 -5.996 -7.604) 9.957 4.203 ( 2.489 1.433 2.760) 3.983 4.300 ( 1.762 4.144 -5.020) 6.744 4.383 ( 0.251 -2.214 4.088) 4.656 4.472 ( 1.805 -1.637 -4.762) 5.349 4.567 ( 8.548 0.864 -4.773) 9.829 4.607 ( 9.004 0.067 -5.205) 10.400 5.157 ( 1.007 1.124 12.486) 12.577 5.239 ( 1.414 2.179 3.110) 4.052 5.274 ( 0.351 -2.911 11.428) 11.798 5.370 ( -0.266 -1.638 0.286) 1.684 5.456 ( -1.090 2.686 1.908) 3.470 5.551 ( -4.205 -3.775 -3.026) 6.410 5.567 ( -6.096 1.836 2.266) 6.757 5.671 ( -2.398 0.811 -6.409) 6.891 5.713 ( -1.626 -4.839 -1.996) 5.481 5.805 ( -5.760 -2.429 1.105) 6.348 6.260 ( -6.275 1.502 1.443) 6.612 6.348 ( -7.053 -1.432 0.516) 7.215 6.517 ( 1.324 1.650 -2.488) 3.266 6.703 ( -0.400 -2.763 -0.799) 2.903 6.708 ( -2.297 4.961 -0.945) 5.548 6.860 ( -3.144 0.408 -1.122) 3.363 ======================= Grid point 220 (80/84) ======================= q-point: ( 0.43 0.25 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 0.664 -0.447 1.131) 1.385 1.534 ( -0.238 -1.026 1.008) 1.458 1.751 ( 11.148 4.531 -0.909) 12.068 1.965 ( -9.121 -4.123 -0.252) 10.013 2.060 ( 2.198 2.116 2.062) 3.683 2.111 ( -2.818 0.227 2.674) 3.891 2.337 ( 7.439 3.114 -1.042) 8.132 2.512 ( -8.043 1.303 -1.887) 8.363 2.814 ( 7.014 -3.277 4.173) 8.795 2.968 ( -5.617 -2.991 3.887) 7.457 3.279 ( 2.051 2.618 3.788) 5.041 3.306 ( 0.593 1.941 7.154) 7.436 3.450 ( 2.205 1.706 4.729) 5.489 3.455 ( 1.366 0.223 5.431) 5.605 3.519 ( 1.788 -1.298 1.262) 2.545 3.544 ( -0.268 1.284 -3.645) 3.874 3.620 ( 3.575 -3.094 5.823) 7.501 3.670 ( -0.801 -0.843 4.897) 5.034 3.848 ( 4.811 2.128 -9.824) 11.144 3.943 ( -3.866 -1.455 -11.223) 11.959 4.245 ( 2.904 -2.510 2.350) 4.501 4.324 ( -3.480 -2.771 3.176) 5.466 4.407 ( 4.854 5.049 -6.667) 9.670 4.480 ( -1.295 4.350 -7.013) 8.354 4.739 ( 6.504 0.837 -5.051) 8.278 4.768 ( 4.401 -0.095 -5.104) 6.740 5.200 ( 2.736 -0.575 9.679) 10.074 5.249 ( -1.493 -1.856 9.323) 9.622 5.287 ( 2.988 -0.183 3.756) 4.803 5.365 ( -1.314 -1.249 4.297) 4.664 5.426 ( -3.337 -2.165 -5.542) 6.822 5.436 ( -4.614 -1.224 2.077) 5.205 5.513 ( 2.333 0.859 -0.015) 2.486 5.595 ( -4.560 -0.691 -2.550) 5.270 5.699 ( 0.181 -1.847 -0.240) 1.871 5.720 ( -2.185 -1.443 0.107) 2.621 6.162 ( -1.913 0.616 0.831) 2.175 6.207 ( -5.678 -0.939 0.448) 5.772 6.560 ( 2.803 3.561 -1.645) 4.821 6.627 ( -3.706 5.207 -1.122) 6.488 6.739 ( 2.175 -2.827 -0.687) 3.632 6.794 ( -3.102 -1.087 -0.795) 3.382 ======================= Grid point 224 (81/84) ======================= q-point: ( 0.00 -0.50 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 0.000 -1.170 1.767) 2.119 1.519 ( 0.000 1.170 1.767) 2.119 1.705 ( 0.000 -21.352 2.416) 21.488 1.705 ( 0.000 21.352 2.416) 21.488 2.082 ( 0.000 -7.055 1.291) 7.173 2.082 ( 0.000 7.055 1.291) 7.173 2.304 ( 0.000 -6.826 0.813) 6.874 2.304 ( 0.000 6.826 0.813) 6.874 2.954 ( 0.000 -3.480 -1.677) 3.863 2.954 ( 0.000 3.480 -1.677) 3.863 3.220 ( 0.000 -3.710 1.904) 4.170 3.220 ( 0.000 3.710 1.904) 4.170 3.307 ( 0.000 -1.959 1.118) 2.255 3.307 ( 0.000 1.959 1.118) 2.255 3.434 ( 0.000 -2.279 -0.342) 2.305 3.434 ( 0.000 2.279 -0.342) 2.305 3.506 ( 0.000 -0.623 -2.832) 2.900 3.506 ( 0.000 0.623 -2.832) 2.900 3.842 ( 0.000 -14.583 1.610) 14.672 3.842 ( 0.000 14.583 1.610) 14.672 4.261 ( 0.000 -4.835 2.106) 5.273 4.261 ( 0.000 4.835 2.106) 5.273 4.296 ( 0.000 -2.109 -4.374) 4.856 4.296 ( 0.000 2.109 -4.374) 4.856 4.412 ( 0.000 -0.195 -5.049) 5.052 4.412 ( 0.000 0.195 -5.049) 5.052 5.208 ( 0.000 -2.116 15.631) 15.773 5.208 ( 0.000 2.116 15.631) 15.773 5.290 ( 0.000 -3.325 2.787) 4.339 5.290 ( 0.000 3.325 2.787) 4.339 5.579 ( 0.000 -2.063 1.630) 2.629 5.579 ( 0.000 2.063 1.630) 2.629 5.689 ( 0.000 -2.231 -9.782) 10.033 5.689 ( 0.000 2.231 -9.782) 10.033 5.868 ( 0.000 -5.750 1.072) 5.849 5.868 ( 0.000 5.750 1.072) 5.849 6.455 ( 0.000 -3.382 3.770) 5.064 6.455 ( 0.000 3.382 3.770) 5.064 6.561 ( 0.000 -4.434 -3.227) 5.484 6.561 ( 0.000 4.434 -3.227) 5.484 6.927 ( 0.000 -2.842 -2.095) 3.531 6.927 ( 0.000 2.842 -2.095) 3.531 ======================= Grid point 226 (82/84) ======================= q-point: ( 0.14 -0.50 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( -0.161 -0.792 2.111) 2.261 1.516 ( -0.161 0.792 2.111) 2.261 1.742 ( 3.221 -19.655 1.524) 19.975 1.742 ( 3.221 19.655 1.524) 19.976 2.087 ( 0.535 -6.242 1.105) 6.362 2.087 ( 0.535 6.242 1.105) 6.362 2.302 ( 0.200 -5.990 0.326) 6.002 2.302 ( 0.200 5.990 0.326) 6.002 2.990 ( 2.450 -3.603 -0.346) 4.371 2.990 ( 2.450 3.603 -0.346) 4.371 3.246 ( 2.711 -2.580 3.442) 5.085 3.246 ( 2.711 2.580 3.442) 5.085 3.332 ( 1.913 -1.717 2.977) 3.934 3.332 ( 1.913 1.717 2.977) 3.934 3.443 ( -0.637 -4.766 2.675) 5.502 3.443 ( -0.637 4.766 2.675) 5.502 3.530 ( 3.246 -3.787 -7.085) 8.665 3.530 ( 3.246 3.787 -7.085) 8.665 3.834 ( 0.304 -10.750 -1.191) 10.820 3.834 ( 0.304 10.750 -1.191) 10.820 4.267 ( 1.005 -5.998 3.549) 7.042 4.267 ( 1.005 5.998 3.549) 7.042 4.344 ( 2.871 -1.590 -3.250) 4.619 4.344 ( 2.871 1.590 -3.250) 4.619 4.451 ( 4.462 -0.587 -6.656) 8.035 4.451 ( 4.462 0.587 -6.656) 8.035 5.201 ( -0.406 -2.549 14.722) 14.946 5.201 ( -0.406 2.549 14.722) 14.946 5.302 ( 0.971 -3.996 2.033) 4.588 5.302 ( 0.971 3.996 2.033) 4.588 5.554 ( -2.356 -2.667 2.736) 4.489 5.554 ( -2.356 2.667 2.736) 4.489 5.670 ( -1.854 -1.887 -9.541) 9.901 5.670 ( -1.854 1.887 -9.541) 9.901 5.824 ( -4.030 -5.512 1.176) 6.929 5.824 ( -4.030 5.512 1.176) 6.929 6.418 ( -3.814 -2.888 2.632) 5.461 6.418 ( -3.814 2.888 2.632) 5.461 6.566 ( 0.721 -4.906 -2.442) 5.527 6.566 ( 0.721 4.906 -2.442) 5.527 6.898 ( -2.679 -3.182 -1.770) 4.521 6.898 ( -2.679 3.182 -1.770) 4.521 ======================= Grid point 228 (83/84) ======================= q-point: ( 0.29 -0.50 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 0.125 -0.485 1.711) 1.783 1.516 ( 0.125 0.485 1.711) 1.783 1.814 ( 3.265 -14.476 0.553) 14.850 1.814 ( 3.265 14.476 0.553) 14.850 2.099 ( 0.368 -4.133 1.120) 4.298 2.099 ( 0.368 4.133 1.120) 4.298 2.337 ( 3.722 -6.942 -0.340) 7.884 2.337 ( 3.722 6.942 -0.340) 7.884 2.992 ( -3.753 -5.308 2.393) 6.927 2.992 ( -3.753 5.308 2.393) 6.927 3.289 ( 1.001 -1.544 7.572) 7.793 3.289 ( 1.001 1.544 7.572) 7.793 3.387 ( 4.303 -1.884 2.903) 5.522 3.387 ( 4.303 1.884 2.903) 5.522 3.457 ( 2.921 -3.777 1.303) 4.949 3.457 ( 2.921 3.777 1.303) 4.949 3.603 ( 2.652 -4.489 -4.057) 6.606 3.603 ( 2.652 4.489 -4.057) 6.606 3.865 ( 2.144 -6.321 -7.095) 9.741 3.865 ( 2.144 6.321 -7.095) 9.741 4.287 ( -0.378 -5.388 5.444) 7.668 4.287 ( -0.378 5.388 5.444) 7.668 4.402 ( 4.166 -4.515 -4.818) 7.807 4.402 ( 4.166 4.515 -4.818) 7.807 4.596 ( 8.829 -1.290 -6.477) 11.026 4.596 ( 8.829 1.290 -6.477) 11.026 5.202 ( 0.482 -2.952 11.714) 12.090 5.202 ( 0.482 2.952 11.714) 12.090 5.319 ( 0.392 -3.561 1.062) 3.736 5.319 ( 0.392 3.561 1.062) 3.736 5.490 ( -3.760 -1.583 3.355) 5.282 5.490 ( -3.760 1.583 3.355) 5.282 5.609 ( -4.034 -2.545 -5.090) 6.976 5.609 ( -4.034 2.545 -5.090) 6.976 5.736 ( -3.455 -3.406 -0.499) 4.877 5.736 ( -3.455 3.406 -0.499) 4.877 6.305 ( -6.662 -2.394 1.003) 7.150 6.305 ( -6.662 2.394 1.003) 7.150 6.595 ( 2.101 -4.983 -1.425) 5.592 6.595 ( 2.101 4.983 -1.425) 5.592 6.826 ( -4.104 -3.709 -1.175) 5.655 6.826 ( -4.104 3.709 -1.175) 5.655 ======================= Grid point 230 (84/84) ======================= q-point: ( 0.43 -0.50 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 0.107 -0.207 0.858) 0.889 1.519 ( 0.107 0.207 0.858) 0.889 1.861 ( 1.208 -5.384 -0.216) 5.522 1.861 ( 1.208 5.384 -0.216) 5.522 2.101 ( -0.034 -1.337 2.458) 2.799 2.101 ( -0.034 1.337 2.458) 2.799 2.442 ( 5.029 -6.066 -1.933) 8.113 2.442 ( 5.029 6.066 -1.933) 8.113 2.860 ( -6.320 -5.776 4.124) 9.503 2.860 ( -6.320 5.776 4.124) 9.503 3.326 ( 1.782 -0.738 8.051) 8.279 3.326 ( 1.782 0.738 8.051) 8.279 3.462 ( 2.056 -0.801 3.732) 4.336 3.462 ( 2.056 0.801 3.732) 4.336 3.526 ( 2.849 -2.601 3.948) 5.520 3.526 ( 2.849 2.601 3.948) 5.520 3.620 ( -0.599 -2.980 -1.441) 3.364 3.620 ( -0.599 2.980 -1.441) 3.364 3.907 ( 1.561 -2.815 -12.962) 13.355 3.907 ( 1.561 2.815 -12.962) 13.355 4.246 ( -2.187 -2.908 6.140) 7.138 4.246 ( -2.187 2.909 6.140) 7.138 4.509 ( 4.344 -2.708 -8.091) 9.574 4.509 ( 4.344 2.708 -8.091) 9.574 4.757 ( 5.117 -0.939 -3.648) 6.354 4.757 ( 5.117 0.939 -3.648) 6.354 5.211 ( 0.335 -1.516 8.175) 8.321 5.211 ( 0.335 1.516 8.175) 8.321 5.315 ( -0.584 -2.664 2.682) 3.825 5.315 ( -0.584 2.664 2.682) 3.825 5.400 ( -3.900 -0.715 -1.806) 4.357 5.400 ( -3.900 0.715 -1.806) 4.357 5.551 ( -0.896 -2.044 4.103) 4.671 5.551 ( -0.896 2.044 4.103) 4.671 5.699 ( -0.505 -0.665 -3.108) 3.219 5.699 ( -0.505 0.665 -3.108) 3.219 6.182 ( -4.084 -1.213 0.282) 4.270 6.182 ( -4.084 1.213 0.282) 4.270 6.649 ( 2.863 -4.054 -0.963) 5.055 6.649 ( 2.863 4.054 -0.963) 5.055 6.742 ( -3.698 -3.610 -0.881) 5.243 6.742 ( -3.698 3.610 -0.881) 5.243 =================== 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 3/15288 10.0 169.679 195.722 233.372 0.000 0.000 -0.000 3/15288 20.0 30.798 40.222 61.148 0.000 0.000 -0.000 3/15288 30.0 11.544 15.124 24.419 0.000 0.000 -0.000 3/15288 40.0 6.142 7.807 13.087 0.000 0.000 -0.000 3/15288 50.0 4.035 4.912 8.497 0.000 0.000 -0.000 3/15288 60.0 2.998 3.507 6.214 0.000 0.000 -0.000 3/15288 70.0 2.398 2.717 4.898 0.000 0.000 -0.000 3/15288 80.0 2.010 2.221 4.055 0.000 0.000 -0.000 3/15288 90.0 1.738 1.884 3.471 0.000 0.000 -0.000 3/15288 100.0 1.536 1.640 3.042 0.000 0.000 -0.000 3/15288 110.0 1.378 1.456 2.713 0.000 0.000 -0.000 3/15288 120.0 1.252 1.311 2.452 0.000 0.000 -0.000 3/15288 130.0 1.148 1.193 2.239 0.000 0.000 -0.000 3/15288 140.0 1.061 1.096 2.062 0.000 0.000 -0.000 3/15288 150.0 0.987 1.015 1.912 0.000 0.000 -0.000 3/15288 160.0 0.923 0.945 1.783 0.000 0.000 -0.000 3/15288 170.0 0.867 0.885 1.672 0.000 0.000 -0.000 3/15288 180.0 0.817 0.832 1.573 0.000 0.000 -0.000 3/15288 190.0 0.773 0.785 1.486 0.000 0.000 -0.000 3/15288 200.0 0.734 0.744 1.409 0.000 0.000 -0.000 3/15288 210.0 0.698 0.707 1.339 0.000 0.000 -0.000 3/15288 220.0 0.666 0.673 1.276 0.000 0.000 -0.000 3/15288 230.0 0.636 0.642 1.219 0.000 0.000 -0.000 3/15288 240.0 0.610 0.615 1.166 0.000 0.000 -0.000 3/15288 250.0 0.585 0.589 1.119 0.000 0.000 -0.000 3/15288 260.0 0.562 0.566 1.075 0.000 0.000 -0.000 3/15288 270.0 0.541 0.544 1.034 0.000 0.000 -0.000 3/15288 280.0 0.522 0.524 0.996 0.000 0.000 -0.000 3/15288 290.0 0.504 0.506 0.961 0.000 0.000 -0.000 3/15288 300.0 0.487 0.489 0.929 0.000 0.000 -0.000 3/15288 310.0 0.471 0.473 0.898 0.000 0.000 -0.000 3/15288 320.0 0.456 0.458 0.870 0.000 0.000 -0.000 3/15288 330.0 0.442 0.443 0.843 0.000 0.000 -0.000 3/15288 340.0 0.429 0.430 0.818 0.000 0.000 -0.000 3/15288 350.0 0.417 0.418 0.794 0.000 0.000 -0.000 3/15288 360.0 0.406 0.406 0.772 0.000 0.000 -0.000 3/15288 370.0 0.395 0.395 0.751 0.000 0.000 -0.000 3/15288 380.0 0.384 0.384 0.731 0.000 0.000 -0.000 3/15288 390.0 0.374 0.374 0.712 0.000 0.000 -0.000 3/15288 400.0 0.365 0.365 0.694 0.000 0.000 -0.000 3/15288 410.0 0.356 0.356 0.677 0.000 0.000 -0.000 3/15288 420.0 0.348 0.347 0.661 0.000 0.000 -0.000 3/15288 430.0 0.339 0.339 0.646 0.000 0.000 -0.000 3/15288 440.0 0.332 0.331 0.631 0.000 0.000 -0.000 3/15288 450.0 0.324 0.324 0.617 0.000 0.000 -0.000 3/15288 460.0 0.317 0.317 0.603 0.000 0.000 -0.000 3/15288 470.0 0.311 0.310 0.590 0.000 0.000 -0.000 3/15288 480.0 0.304 0.304 0.578 0.000 0.000 -0.000 3/15288 490.0 0.298 0.297 0.566 0.000 0.000 -0.000 3/15288 500.0 0.292 0.291 0.555 0.000 0.000 -0.000 3/15288 510.0 0.286 0.286 0.544 0.000 0.000 -0.000 3/15288 520.0 0.281 0.280 0.533 0.000 0.000 -0.000 3/15288 530.0 0.275 0.275 0.523 0.000 0.000 -0.000 3/15288 540.0 0.270 0.270 0.514 0.000 0.000 -0.000 3/15288 550.0 0.265 0.265 0.504 0.000 0.000 -0.000 3/15288 560.0 0.261 0.260 0.495 0.000 0.000 -0.000 3/15288 570.0 0.256 0.255 0.486 0.000 0.000 -0.000 3/15288 580.0 0.252 0.251 0.478 0.000 0.000 -0.000 3/15288 590.0 0.247 0.247 0.470 0.000 0.000 -0.000 3/15288 600.0 0.243 0.243 0.462 0.000 0.000 -0.000 3/15288 610.0 0.239 0.239 0.454 0.000 0.000 -0.000 3/15288 620.0 0.235 0.235 0.447 0.000 0.000 -0.000 3/15288 630.0 0.232 0.231 0.440 0.000 0.000 -0.000 3/15288 640.0 0.228 0.227 0.433 0.000 0.000 -0.000 3/15288 650.0 0.225 0.224 0.426 0.000 0.000 -0.000 3/15288 660.0 0.221 0.220 0.420 0.000 0.000 -0.000 3/15288 670.0 0.218 0.217 0.414 0.000 0.000 -0.000 3/15288 680.0 0.215 0.214 0.408 0.000 0.000 -0.000 3/15288 690.0 0.212 0.211 0.402 0.000 0.000 -0.000 3/15288 700.0 0.209 0.208 0.396 0.000 0.000 -0.000 3/15288 710.0 0.206 0.205 0.390 0.000 0.000 -0.000 3/15288 720.0 0.203 0.202 0.385 0.000 0.000 -0.000 3/15288 730.0 0.200 0.199 0.380 0.000 0.000 -0.000 3/15288 740.0 0.197 0.197 0.375 0.000 0.000 -0.000 3/15288 750.0 0.195 0.194 0.370 0.000 0.000 -0.000 3/15288 760.0 0.192 0.191 0.365 0.000 0.000 -0.000 3/15288 770.0 0.190 0.189 0.360 0.000 0.000 -0.000 3/15288 780.0 0.187 0.186 0.355 0.000 0.000 -0.000 3/15288 790.0 0.185 0.184 0.351 0.000 0.000 -0.000 3/15288 800.0 0.182 0.182 0.346 0.000 0.000 -0.000 3/15288 810.0 0.180 0.180 0.342 0.000 0.000 -0.000 3/15288 820.0 0.178 0.177 0.338 0.000 0.000 -0.000 3/15288 830.0 0.176 0.175 0.334 0.000 0.000 -0.000 3/15288 840.0 0.174 0.173 0.330 0.000 0.000 -0.000 3/15288 850.0 0.172 0.171 0.326 0.000 0.000 -0.000 3/15288 860.0 0.170 0.169 0.322 0.000 0.000 -0.000 3/15288 870.0 0.168 0.167 0.319 0.000 0.000 -0.000 3/15288 880.0 0.166 0.165 0.315 0.000 0.000 -0.000 3/15288 890.0 0.164 0.163 0.311 0.000 0.000 -0.000 3/15288 900.0 0.162 0.162 0.308 0.000 0.000 -0.000 3/15288 910.0 0.160 0.160 0.305 0.000 0.000 -0.000 3/15288 920.0 0.159 0.158 0.301 0.000 0.000 -0.000 3/15288 930.0 0.157 0.156 0.298 0.000 0.000 -0.000 3/15288 940.0 0.155 0.155 0.295 0.000 0.000 -0.000 3/15288 950.0 0.154 0.153 0.292 0.000 0.000 -0.000 3/15288 960.0 0.152 0.151 0.289 0.000 0.000 -0.000 3/15288 970.0 0.151 0.150 0.286 0.000 0.000 -0.000 3/15288 980.0 0.149 0.148 0.283 0.000 0.000 -0.000 3/15288 990.0 0.147 0.147 0.280 0.000 0.000 -0.000 3/15288 1000.0 0.146 0.145 0.277 0.000 0.000 -0.000 3/15288 Thermal conductivity related properties were written into "kappa-m7413.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:28:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|