----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:48:19]------------------------- 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 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.416995255000000 6.454354344999999 3.045573334999999 b 3.416995255000000 -6.454354344999999 3.045573334999999 c 3.416995255000000 6.454354344999999 -3.045573334999999 Atomic positions (fractional): *1 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 2 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 *3 P 0.59760873427051 0.83576316615147 0.43337190042198 30.974 4 P 0.90239126572949 0.33576316615147 0.23815443188096 30.974 5 P 0.09760873427051 0.66423683384853 0.76184556811904 30.974 6 P 0.40239126572949 0.16423683384853 0.56662809957803 30.974 *7 K 0.14582505250200 0.16056247934302 0.30638753184501 39.098 8 K 0.85417494749800 0.83943752065698 0.69361246815499 39.098 9 K 0.35417494749800 0.66056247934302 0.01473742684102 39.098 10 K 0.64582505250200 0.33943752065698 0.98526257315898 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.833990510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.908708689999997 0.000000000000000 c 0.000000000000000 0.000000000000000 6.091146669999998 Atomic positions (fractional): *1 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 > 1 2 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 2 3 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 1 4 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 2 *5 P 0.33576316615147 0.09760873427051 0.50000000000000 30.974 > 3 6 P 0.83576316615147 0.40239126572949 0.50000000000000 30.974 > 4 7 P 0.66423683384853 0.09760873427051 0.00000000000000 30.974 > 5 8 P 0.16423683384853 0.40239126572949 0.00000000000000 30.974 > 6 9 P 0.83576316615147 0.59760873427051 0.00000000000000 30.974 > 3 10 P 0.33576316615147 0.90239126572949 0.00000000000000 30.974 > 4 11 P 0.16423683384853 0.59760873427051 0.50000000000000 30.974 > 5 12 P 0.66423683384853 0.90239126572949 0.50000000000000 30.974 > 6 *13 K 0.16056247934302 0.14582505250200 0.00000000000000 39.098 > 7 14 K 0.33943752065698 0.35417494749800 0.50000000000000 39.098 > 8 15 K 0.66056247934302 0.35417494749800 0.00000000000000 39.098 > 9 16 K 0.83943752065698 0.14582505250200 0.50000000000000 39.098 > 10 17 K 0.66056247934302 0.64582505250200 0.50000000000000 39.098 > 7 18 K 0.83943752065698 0.85417494749800 0.00000000000000 39.098 > 8 19 K 0.16056247934302 0.85417494749800 0.50000000000000 39.098 > 9 20 K 0.33943752065698 0.64582505250200 0.00000000000000 39.098 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.667981019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.908708689999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.273440009999995 Atomic positions (fractional): *1 Si 0.25000000000000 0.00000000000000 0.08333333333333 28.085 > 1 2 Si 0.75000000000000 0.00000000000000 0.08333333333333 28.085 > 1 3 Si 0.25000000000000 0.00000000000000 0.41666666666667 28.085 > 1 4 Si 0.75000000000000 0.00000000000000 0.41666666666667 28.085 > 1 5 Si 0.25000000000000 0.00000000000000 0.75000000000000 28.085 > 1 6 Si 0.75000000000000 0.00000000000000 0.75000000000000 28.085 > 1 7 Si 0.25000000000000 0.00000000000000 0.25000000000000 28.085 > 2 8 Si 0.75000000000000 0.00000000000000 0.25000000000000 28.085 > 2 9 Si 0.25000000000000 0.00000000000000 0.58333333333333 28.085 > 2 10 Si 0.75000000000000 0.00000000000000 0.58333333333333 28.085 > 2 11 Si 0.25000000000000 0.00000000000000 0.91666666666667 28.085 > 2 12 Si 0.75000000000000 0.00000000000000 0.91666666666667 28.085 > 2 13 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 1 14 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 1 15 Si 0.00000000000000 0.50000000000000 0.58333333333333 28.085 > 1 16 Si 0.50000000000000 0.50000000000000 0.58333333333333 28.085 > 1 17 Si 0.00000000000000 0.50000000000000 0.91666666666667 28.085 > 1 18 Si 0.50000000000000 0.50000000000000 0.91666666666667 28.085 > 1 19 Si 0.00000000000000 0.50000000000000 0.08333333333333 28.085 > 2 20 Si 0.50000000000000 0.50000000000000 0.08333333333333 28.085 > 2 21 Si 0.00000000000000 0.50000000000000 0.41666666666667 28.085 > 2 22 Si 0.50000000000000 0.50000000000000 0.41666666666667 28.085 > 2 23 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 2 24 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 2 *25 P 0.16788158307573 0.09760873427051 0.16666666666667 30.974 > 3 26 P 0.66788158307573 0.09760873427051 0.16666666666667 30.974 > 3 27 P 0.16788158307573 0.09760873427051 0.50000000000000 30.974 > 3 28 P 0.66788158307573 0.09760873427051 0.50000000000000 30.974 > 3 29 P 0.16788158307573 0.09760873427051 0.83333333333333 30.974 > 3 30 P 0.66788158307573 0.09760873427051 0.83333333333333 30.974 > 3 31 P 0.41788158307573 0.40239126572949 0.16666666666667 30.974 > 4 32 P 0.91788158307573 0.40239126572949 0.16666666666667 30.974 > 4 33 P 0.41788158307573 0.40239126572949 0.50000000000000 30.974 > 4 34 P 0.91788158307573 0.40239126572949 0.50000000000000 30.974 > 4 35 P 0.41788158307573 0.40239126572949 0.83333333333333 30.974 > 4 36 P 0.91788158307573 0.40239126572949 0.83333333333333 30.974 > 4 37 P 0.33211841692427 0.09760873427051 0.00000000000000 30.974 > 5 38 P 0.83211841692427 0.09760873427051 0.00000000000000 30.974 > 5 39 P 0.33211841692427 0.09760873427051 0.33333333333333 30.974 > 5 40 P 0.83211841692427 0.09760873427051 0.33333333333333 30.974 > 5 41 P 0.33211841692427 0.09760873427051 0.66666666666667 30.974 > 5 42 P 0.83211841692427 0.09760873427051 0.66666666666667 30.974 > 5 43 P 0.08211841692427 0.40239126572949 0.00000000000000 30.974 > 6 44 P 0.58211841692427 0.40239126572949 0.00000000000000 30.974 > 6 45 P 0.08211841692427 0.40239126572949 0.33333333333333 30.974 > 6 46 P 0.58211841692427 0.40239126572949 0.33333333333333 30.974 > 6 47 P 0.08211841692427 0.40239126572949 0.66666666666667 30.974 > 6 48 P 0.58211841692427 0.40239126572949 0.66666666666667 30.974 > 6 49 P 0.41788158307573 0.59760873427051 0.00000000000000 30.974 > 3 50 P 0.91788158307573 0.59760873427051 0.00000000000000 30.974 > 3 51 P 0.41788158307573 0.59760873427051 0.33333333333333 30.974 > 3 52 P 0.91788158307573 0.59760873427051 0.33333333333333 30.974 > 3 53 P 0.41788158307573 0.59760873427051 0.66666666666667 30.974 > 3 54 P 0.91788158307573 0.59760873427051 0.66666666666667 30.974 > 3 55 P 0.16788158307573 0.90239126572949 0.00000000000000 30.974 > 4 56 P 0.66788158307573 0.90239126572949 0.00000000000000 30.974 > 4 57 P 0.16788158307573 0.90239126572949 0.33333333333333 30.974 > 4 58 P 0.66788158307573 0.90239126572949 0.33333333333333 30.974 > 4 59 P 0.16788158307573 0.90239126572949 0.66666666666667 30.974 > 4 60 P 0.66788158307573 0.90239126572949 0.66666666666667 30.974 > 4 61 P 0.08211841692427 0.59760873427051 0.16666666666667 30.974 > 5 62 P 0.58211841692427 0.59760873427051 0.16666666666667 30.974 > 5 63 P 0.08211841692427 0.59760873427051 0.50000000000000 30.974 > 5 64 P 0.58211841692427 0.59760873427051 0.50000000000000 30.974 > 5 65 P 0.08211841692427 0.59760873427051 0.83333333333333 30.974 > 5 66 P 0.58211841692427 0.59760873427051 0.83333333333333 30.974 > 5 67 P 0.33211841692427 0.90239126572949 0.16666666666667 30.974 > 6 68 P 0.83211841692427 0.90239126572949 0.16666666666667 30.974 > 6 69 P 0.33211841692427 0.90239126572949 0.50000000000000 30.974 > 6 70 P 0.83211841692427 0.90239126572949 0.50000000000000 30.974 > 6 71 P 0.33211841692427 0.90239126572949 0.83333333333333 30.974 > 6 72 P 0.83211841692427 0.90239126572949 0.83333333333333 30.974 > 6 *73 K 0.08028123967151 0.14582505250200 0.00000000000000 39.098 > 7 74 K 0.58028123967151 0.14582505250200 0.00000000000000 39.098 > 7 75 K 0.08028123967151 0.14582505250200 0.33333333333333 39.098 > 7 76 K 0.58028123967151 0.14582505250200 0.33333333333333 39.098 > 7 77 K 0.08028123967151 0.14582505250200 0.66666666666667 39.098 > 7 78 K 0.58028123967151 0.14582505250200 0.66666666666667 39.098 > 7 79 K 0.16971876032849 0.35417494749800 0.16666666666667 39.098 > 8 80 K 0.66971876032849 0.35417494749800 0.16666666666667 39.098 > 8 81 K 0.16971876032849 0.35417494749800 0.50000000000000 39.098 > 8 82 K 0.66971876032849 0.35417494749800 0.50000000000000 39.098 > 8 83 K 0.16971876032849 0.35417494749800 0.83333333333333 39.098 > 8 84 K 0.66971876032849 0.35417494749800 0.83333333333333 39.098 > 8 85 K 0.33028123967151 0.35417494749800 0.00000000000000 39.098 > 9 86 K 0.83028123967151 0.35417494749800 0.00000000000000 39.098 > 9 87 K 0.33028123967151 0.35417494749800 0.33333333333333 39.098 > 9 88 K 0.83028123967151 0.35417494749800 0.33333333333333 39.098 > 9 89 K 0.33028123967151 0.35417494749800 0.66666666666667 39.098 > 9 90 K 0.83028123967151 0.35417494749800 0.66666666666667 39.098 > 9 91 K 0.41971876032849 0.14582505250200 0.16666666666667 39.098 > 10 92 K 0.91971876032849 0.14582505250200 0.16666666666667 39.098 > 10 93 K 0.41971876032849 0.14582505250200 0.50000000000000 39.098 > 10 94 K 0.91971876032849 0.14582505250200 0.50000000000000 39.098 > 10 95 K 0.41971876032849 0.14582505250200 0.83333333333333 39.098 > 10 96 K 0.91971876032849 0.14582505250200 0.83333333333333 39.098 > 10 97 K 0.33028123967151 0.64582505250200 0.16666666666667 39.098 > 7 98 K 0.83028123967151 0.64582505250200 0.16666666666667 39.098 > 7 99 K 0.33028123967151 0.64582505250200 0.50000000000000 39.098 > 7 100 K 0.83028123967151 0.64582505250200 0.50000000000000 39.098 > 7 101 K 0.33028123967151 0.64582505250200 0.83333333333333 39.098 > 7 102 K 0.83028123967151 0.64582505250200 0.83333333333333 39.098 > 7 103 K 0.41971876032849 0.85417494749800 0.00000000000000 39.098 > 8 104 K 0.91971876032849 0.85417494749800 0.00000000000000 39.098 > 8 105 K 0.41971876032849 0.85417494749800 0.33333333333333 39.098 > 8 106 K 0.91971876032849 0.85417494749800 0.33333333333333 39.098 > 8 107 K 0.41971876032849 0.85417494749800 0.66666666666667 39.098 > 8 108 K 0.91971876032849 0.85417494749800 0.66666666666667 39.098 > 8 109 K 0.08028123967151 0.85417494749800 0.16666666666667 39.098 > 9 110 K 0.58028123967151 0.85417494749800 0.16666666666667 39.098 > 9 111 K 0.08028123967151 0.85417494749800 0.50000000000000 39.098 > 9 112 K 0.58028123967151 0.85417494749800 0.50000000000000 39.098 > 9 113 K 0.08028123967151 0.85417494749800 0.83333333333333 39.098 > 9 114 K 0.58028123967151 0.85417494749800 0.83333333333333 39.098 > 9 115 K 0.16971876032849 0.64582505250200 0.00000000000000 39.098 > 10 116 K 0.66971876032849 0.64582505250200 0.00000000000000 39.098 > 10 117 K 0.16971876032849 0.64582505250200 0.33333333333333 39.098 > 10 118 K 0.66971876032849 0.64582505250200 0.33333333333333 39.098 > 10 119 K 0.16971876032849 0.64582505250200 0.66666666666667 39.098 > 10 120 K 0.66971876032849 0.64582505250200 0.66666666666667 39.098 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7330999 0.0000000 0.0000000 0.0000000 4.9142582 0.0000000 0.0000000 0.0000000 7.4362887 -------------------------- Born effective charges -------------------------- 1 Si 0.5911092 0.0000000 0.0000000 0.0000000 0.8007350 0.0000000 0.0000000 0.0000000 4.1370665 2 Si 0.5911092 0.0000000 0.0000000 0.0000000 0.8007350 0.0000000 0.0000000 0.0000000 4.1370665 3 P -1.5221157 0.4610228 0.0000000 0.5325070 -1.5562327 0.0000000 0.0000000 0.0000000 -3.2643671 4 P -1.5221157 -0.4610228 0.0000000 -0.5325070 -1.5562327 0.0000000 0.0000000 0.0000000 -3.2643671 5 P -1.5221157 -0.4610228 0.0000000 -0.5325070 -1.5562327 0.0000000 0.0000000 0.0000000 -3.2643671 6 P -1.5221157 0.4610228 0.0000000 0.5325070 -1.5562327 0.0000000 0.0000000 0.0000000 -3.2643671 7 K 1.2265611 -0.2909475 0.0000000 -0.1984312 1.1558652 0.0000000 0.0000000 0.0000000 1.1958339 8 K 1.2265611 -0.2909475 0.0000000 -0.1984312 1.1558652 0.0000000 0.0000000 0.0000000 1.1958339 9 K 1.2265611 0.2909475 0.0000000 0.1984312 1.1558652 0.0000000 0.0000000 0.0000000 1.1958339 10 K 1.2265611 0.2909475 0.0000000 0.1984312 1.1558652 0.0000000 0.0000000 0.0000000 1.1958339 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 784 Number of blocks in projector: 784 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: 182 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 114 Use standard eigh solver. Tree of FC basis block matrices: - (784, 771), data: False |-- (114, 114), data: True |-- (116, 116), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (182, 178), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.795 Solver_block: 160 / 160 - Time: 0.512 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.321 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 784 Number of blocks in projector: 784 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: 182 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 114 Use standard eigh solver. Tree of FC basis block matrices: - (784, 771), data: False |-- (114, 114), data: True |-- (116, 116), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (182, 178), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:48:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:48:28]------------------------- 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 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.416995255000000 6.454354344999999 3.045573334999999 b 3.416995255000000 -6.454354344999999 3.045573334999999 c 3.416995255000000 6.454354344999999 -3.045573334999999 Atomic positions (fractional): 1 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 2 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 3 P 0.59760873427051 0.83576316615147 0.43337190042198 30.974 4 P 0.90239126572949 0.33576316615147 0.23815443188096 30.974 5 P 0.09760873427051 0.66423683384853 0.76184556811904 30.974 6 P 0.40239126572949 0.16423683384853 0.56662809957803 30.974 7 K 0.14582505250200 0.16056247934302 0.30638753184501 39.098 8 K 0.85417494749800 0.83943752065698 0.69361246815499 39.098 9 K 0.35417494749800 0.66056247934302 0.01473742684102 39.098 10 K 0.64582505250200 0.33943752065698 0.98526257315898 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.667981019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.908708689999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.273440009999995 Atomic positions (fractional): 1 Si 0.25000000000000 0.00000000000000 0.08333333333333 28.085 > 1 2 Si 0.75000000000000 0.00000000000000 0.08333333333333 28.085 > 1 3 Si 0.25000000000000 0.00000000000000 0.41666666666667 28.085 > 1 4 Si 0.75000000000000 0.00000000000000 0.41666666666667 28.085 > 1 5 Si 0.25000000000000 0.00000000000000 0.75000000000000 28.085 > 1 6 Si 0.75000000000000 0.00000000000000 0.75000000000000 28.085 > 1 7 Si 0.25000000000000 0.00000000000000 0.25000000000000 28.085 > 7 8 Si 0.75000000000000 0.00000000000000 0.25000000000000 28.085 > 7 9 Si 0.25000000000000 0.00000000000000 0.58333333333333 28.085 > 7 10 Si 0.75000000000000 0.00000000000000 0.58333333333333 28.085 > 7 11 Si 0.25000000000000 0.00000000000000 0.91666666666667 28.085 > 7 12 Si 0.75000000000000 0.00000000000000 0.91666666666667 28.085 > 7 13 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 1 14 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 1 15 Si 0.00000000000000 0.50000000000000 0.58333333333333 28.085 > 1 16 Si 0.50000000000000 0.50000000000000 0.58333333333333 28.085 > 1 17 Si 0.00000000000000 0.50000000000000 0.91666666666667 28.085 > 1 18 Si 0.50000000000000 0.50000000000000 0.91666666666667 28.085 > 1 19 Si 0.00000000000000 0.50000000000000 0.08333333333333 28.085 > 7 20 Si 0.50000000000000 0.50000000000000 0.08333333333333 28.085 > 7 21 Si 0.00000000000000 0.50000000000000 0.41666666666667 28.085 > 7 22 Si 0.50000000000000 0.50000000000000 0.41666666666667 28.085 > 7 23 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 7 24 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 7 25 P 0.16788158307573 0.09760873427051 0.16666666666667 30.974 > 25 26 P 0.66788158307573 0.09760873427051 0.16666666666667 30.974 > 25 27 P 0.16788158307573 0.09760873427051 0.50000000000000 30.974 > 25 28 P 0.66788158307573 0.09760873427051 0.50000000000000 30.974 > 25 29 P 0.16788158307573 0.09760873427051 0.83333333333333 30.974 > 25 30 P 0.66788158307573 0.09760873427051 0.83333333333333 30.974 > 25 31 P 0.41788158307573 0.40239126572949 0.16666666666667 30.974 > 31 32 P 0.91788158307573 0.40239126572949 0.16666666666667 30.974 > 31 33 P 0.41788158307573 0.40239126572949 0.50000000000000 30.974 > 31 34 P 0.91788158307573 0.40239126572949 0.50000000000000 30.974 > 31 35 P 0.41788158307573 0.40239126572949 0.83333333333333 30.974 > 31 36 P 0.91788158307573 0.40239126572949 0.83333333333333 30.974 > 31 37 P 0.33211841692427 0.09760873427051 0.00000000000000 30.974 > 37 38 P 0.83211841692427 0.09760873427051 0.00000000000000 30.974 > 37 39 P 0.33211841692427 0.09760873427051 0.33333333333333 30.974 > 37 40 P 0.83211841692427 0.09760873427051 0.33333333333333 30.974 > 37 41 P 0.33211841692427 0.09760873427051 0.66666666666667 30.974 > 37 42 P 0.83211841692427 0.09760873427051 0.66666666666667 30.974 > 37 43 P 0.08211841692427 0.40239126572949 0.00000000000000 30.974 > 43 44 P 0.58211841692427 0.40239126572949 0.00000000000000 30.974 > 43 45 P 0.08211841692427 0.40239126572949 0.33333333333333 30.974 > 43 46 P 0.58211841692427 0.40239126572949 0.33333333333333 30.974 > 43 47 P 0.08211841692427 0.40239126572949 0.66666666666667 30.974 > 43 48 P 0.58211841692427 0.40239126572949 0.66666666666667 30.974 > 43 49 P 0.41788158307573 0.59760873427051 0.00000000000000 30.974 > 25 50 P 0.91788158307573 0.59760873427051 0.00000000000000 30.974 > 25 51 P 0.41788158307573 0.59760873427051 0.33333333333333 30.974 > 25 52 P 0.91788158307573 0.59760873427051 0.33333333333333 30.974 > 25 53 P 0.41788158307573 0.59760873427051 0.66666666666667 30.974 > 25 54 P 0.91788158307573 0.59760873427051 0.66666666666667 30.974 > 25 55 P 0.16788158307573 0.90239126572949 0.00000000000000 30.974 > 31 56 P 0.66788158307573 0.90239126572949 0.00000000000000 30.974 > 31 57 P 0.16788158307573 0.90239126572949 0.33333333333333 30.974 > 31 58 P 0.66788158307573 0.90239126572949 0.33333333333333 30.974 > 31 59 P 0.16788158307573 0.90239126572949 0.66666666666667 30.974 > 31 60 P 0.66788158307573 0.90239126572949 0.66666666666667 30.974 > 31 61 P 0.08211841692427 0.59760873427051 0.16666666666667 30.974 > 37 62 P 0.58211841692427 0.59760873427051 0.16666666666667 30.974 > 37 63 P 0.08211841692427 0.59760873427051 0.50000000000000 30.974 > 37 64 P 0.58211841692427 0.59760873427051 0.50000000000000 30.974 > 37 65 P 0.08211841692427 0.59760873427051 0.83333333333333 30.974 > 37 66 P 0.58211841692427 0.59760873427051 0.83333333333333 30.974 > 37 67 P 0.33211841692427 0.90239126572949 0.16666666666667 30.974 > 43 68 P 0.83211841692427 0.90239126572949 0.16666666666667 30.974 > 43 69 P 0.33211841692427 0.90239126572949 0.50000000000000 30.974 > 43 70 P 0.83211841692427 0.90239126572949 0.50000000000000 30.974 > 43 71 P 0.33211841692427 0.90239126572949 0.83333333333333 30.974 > 43 72 P 0.83211841692427 0.90239126572949 0.83333333333333 30.974 > 43 73 K 0.08028123967151 0.14582505250200 0.00000000000000 39.098 > 73 74 K 0.58028123967151 0.14582505250200 0.00000000000000 39.098 > 73 75 K 0.08028123967151 0.14582505250200 0.33333333333333 39.098 > 73 76 K 0.58028123967151 0.14582505250200 0.33333333333333 39.098 > 73 77 K 0.08028123967151 0.14582505250200 0.66666666666667 39.098 > 73 78 K 0.58028123967151 0.14582505250200 0.66666666666667 39.098 > 73 79 K 0.16971876032849 0.35417494749800 0.16666666666667 39.098 > 79 80 K 0.66971876032849 0.35417494749800 0.16666666666667 39.098 > 79 81 K 0.16971876032849 0.35417494749800 0.50000000000000 39.098 > 79 82 K 0.66971876032849 0.35417494749800 0.50000000000000 39.098 > 79 83 K 0.16971876032849 0.35417494749800 0.83333333333333 39.098 > 79 84 K 0.66971876032849 0.35417494749800 0.83333333333333 39.098 > 79 85 K 0.33028123967151 0.35417494749800 0.00000000000000 39.098 > 85 86 K 0.83028123967151 0.35417494749800 0.00000000000000 39.098 > 85 87 K 0.33028123967151 0.35417494749800 0.33333333333333 39.098 > 85 88 K 0.83028123967151 0.35417494749800 0.33333333333333 39.098 > 85 89 K 0.33028123967151 0.35417494749800 0.66666666666667 39.098 > 85 90 K 0.83028123967151 0.35417494749800 0.66666666666667 39.098 > 85 91 K 0.41971876032849 0.14582505250200 0.16666666666667 39.098 > 91 92 K 0.91971876032849 0.14582505250200 0.16666666666667 39.098 > 91 93 K 0.41971876032849 0.14582505250200 0.50000000000000 39.098 > 91 94 K 0.91971876032849 0.14582505250200 0.50000000000000 39.098 > 91 95 K 0.41971876032849 0.14582505250200 0.83333333333333 39.098 > 91 96 K 0.91971876032849 0.14582505250200 0.83333333333333 39.098 > 91 97 K 0.33028123967151 0.64582505250200 0.16666666666667 39.098 > 73 98 K 0.83028123967151 0.64582505250200 0.16666666666667 39.098 > 73 99 K 0.33028123967151 0.64582505250200 0.50000000000000 39.098 > 73 100 K 0.83028123967151 0.64582505250200 0.50000000000000 39.098 > 73 101 K 0.33028123967151 0.64582505250200 0.83333333333333 39.098 > 73 102 K 0.83028123967151 0.64582505250200 0.83333333333333 39.098 > 73 103 K 0.41971876032849 0.85417494749800 0.00000000000000 39.098 > 79 104 K 0.91971876032849 0.85417494749800 0.00000000000000 39.098 > 79 105 K 0.41971876032849 0.85417494749800 0.33333333333333 39.098 > 79 106 K 0.91971876032849 0.85417494749800 0.33333333333333 39.098 > 79 107 K 0.41971876032849 0.85417494749800 0.66666666666667 39.098 > 79 108 K 0.91971876032849 0.85417494749800 0.66666666666667 39.098 > 79 109 K 0.08028123967151 0.85417494749800 0.16666666666667 39.098 > 85 110 K 0.58028123967151 0.85417494749800 0.16666666666667 39.098 > 85 111 K 0.08028123967151 0.85417494749800 0.50000000000000 39.098 > 85 112 K 0.58028123967151 0.85417494749800 0.50000000000000 39.098 > 85 113 K 0.08028123967151 0.85417494749800 0.83333333333333 39.098 > 85 114 K 0.58028123967151 0.85417494749800 0.83333333333333 39.098 > 85 115 K 0.16971876032849 0.64582505250200 0.00000000000000 39.098 > 91 116 K 0.66971876032849 0.64582505250200 0.00000000000000 39.098 > 91 117 K 0.16971876032849 0.64582505250200 0.33333333333333 39.098 > 91 118 K 0.66971876032849 0.64582505250200 0.33333333333333 39.098 > 91 119 K 0.16971876032849 0.64582505250200 0.66666666666667 39.098 > 91 120 K 0.66971876032849 0.64582505250200 0.66666666666667 39.098 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7330999 0.0000000 0.0000000 0.0000000 4.9142582 0.0000000 0.0000000 0.0000000 7.4362887 -------------------------- Born effective charges -------------------------- 1 Si 0.5911092 0.0000000 0.0000000 0.0000000 0.8007350 0.0000000 0.0000000 0.0000000 4.1370665 2 Si 0.5911092 0.0000000 0.0000000 0.0000000 0.8007350 0.0000000 0.0000000 0.0000000 4.1370665 3 P -1.5221157 0.4610228 0.0000000 0.5325070 -1.5562327 0.0000000 0.0000000 0.0000000 -3.2643671 4 P -1.5221157 -0.4610228 0.0000000 -0.5325070 -1.5562327 0.0000000 0.0000000 0.0000000 -3.2643671 5 P -1.5221157 -0.4610228 0.0000000 -0.5325070 -1.5562327 0.0000000 0.0000000 0.0000000 -3.2643671 6 P -1.5221157 0.4610228 0.0000000 0.5325070 -1.5562327 0.0000000 0.0000000 0.0000000 -3.2643671 7 K 1.2265611 -0.2909475 0.0000000 -0.1984312 1.1558652 0.0000000 0.0000000 0.0000000 1.1958339 8 K 1.2265611 -0.2909475 0.0000000 -0.1984312 1.1558652 0.0000000 0.0000000 0.0000000 1.1958339 9 K 1.2265611 0.2909475 0.0000000 0.1984312 1.1558652 0.0000000 0.0000000 0.0000000 1.1958339 10 K 1.2265611 0.2909475 0.0000000 0.1984312 1.1558652 0.0000000 0.0000000 0.0000000 1.1958339 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) 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 2026-01-07 22:48:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:48:39]------------------------- 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 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.416995255000000 6.454354344999999 3.045573334999999 b 3.416995255000000 -6.454354344999999 3.045573334999999 c 3.416995255000000 6.454354344999999 -3.045573334999999 Atomic positions (fractional): 1 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 2 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 3 P 0.59760873427051 0.83576316615147 0.43337190042198 30.974 4 P 0.90239126572949 0.33576316615147 0.23815443188096 30.974 5 P 0.09760873427051 0.66423683384853 0.76184556811904 30.974 6 P 0.40239126572949 0.16423683384853 0.56662809957803 30.974 7 K 0.14582505250200 0.16056247934302 0.30638753184501 39.098 8 K 0.85417494749800 0.83943752065698 0.69361246815499 39.098 9 K 0.35417494749800 0.66056247934302 0.01473742684102 39.098 10 K 0.64582505250200 0.33943752065698 0.98526257315898 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.667981019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.908708689999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.273440009999995 Atomic positions (fractional): 1 Si 0.25000000000000 0.00000000000000 0.08333333333333 28.085 > 1 2 Si 0.75000000000000 0.00000000000000 0.08333333333333 28.085 > 1 3 Si 0.25000000000000 0.00000000000000 0.41666666666667 28.085 > 1 4 Si 0.75000000000000 0.00000000000000 0.41666666666667 28.085 > 1 5 Si 0.25000000000000 0.00000000000000 0.75000000000000 28.085 > 1 6 Si 0.75000000000000 0.00000000000000 0.75000000000000 28.085 > 1 7 Si 0.25000000000000 0.00000000000000 0.25000000000000 28.085 > 7 8 Si 0.75000000000000 0.00000000000000 0.25000000000000 28.085 > 7 9 Si 0.25000000000000 0.00000000000000 0.58333333333333 28.085 > 7 10 Si 0.75000000000000 0.00000000000000 0.58333333333333 28.085 > 7 11 Si 0.25000000000000 0.00000000000000 0.91666666666667 28.085 > 7 12 Si 0.75000000000000 0.00000000000000 0.91666666666667 28.085 > 7 13 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 1 14 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 1 15 Si 0.00000000000000 0.50000000000000 0.58333333333333 28.085 > 1 16 Si 0.50000000000000 0.50000000000000 0.58333333333333 28.085 > 1 17 Si 0.00000000000000 0.50000000000000 0.91666666666667 28.085 > 1 18 Si 0.50000000000000 0.50000000000000 0.91666666666667 28.085 > 1 19 Si 0.00000000000000 0.50000000000000 0.08333333333333 28.085 > 7 20 Si 0.50000000000000 0.50000000000000 0.08333333333333 28.085 > 7 21 Si 0.00000000000000 0.50000000000000 0.41666666666667 28.085 > 7 22 Si 0.50000000000000 0.50000000000000 0.41666666666667 28.085 > 7 23 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 7 24 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 7 25 P 0.16788158307573 0.09760873427051 0.16666666666667 30.974 > 25 26 P 0.66788158307573 0.09760873427051 0.16666666666667 30.974 > 25 27 P 0.16788158307573 0.09760873427051 0.50000000000000 30.974 > 25 28 P 0.66788158307573 0.09760873427051 0.50000000000000 30.974 > 25 29 P 0.16788158307573 0.09760873427051 0.83333333333333 30.974 > 25 30 P 0.66788158307573 0.09760873427051 0.83333333333333 30.974 > 25 31 P 0.41788158307573 0.40239126572949 0.16666666666667 30.974 > 31 32 P 0.91788158307573 0.40239126572949 0.16666666666667 30.974 > 31 33 P 0.41788158307573 0.40239126572949 0.50000000000000 30.974 > 31 34 P 0.91788158307573 0.40239126572949 0.50000000000000 30.974 > 31 35 P 0.41788158307573 0.40239126572949 0.83333333333333 30.974 > 31 36 P 0.91788158307573 0.40239126572949 0.83333333333333 30.974 > 31 37 P 0.33211841692427 0.09760873427051 0.00000000000000 30.974 > 37 38 P 0.83211841692427 0.09760873427051 0.00000000000000 30.974 > 37 39 P 0.33211841692427 0.09760873427051 0.33333333333333 30.974 > 37 40 P 0.83211841692427 0.09760873427051 0.33333333333333 30.974 > 37 41 P 0.33211841692427 0.09760873427051 0.66666666666667 30.974 > 37 42 P 0.83211841692427 0.09760873427051 0.66666666666667 30.974 > 37 43 P 0.08211841692427 0.40239126572949 0.00000000000000 30.974 > 43 44 P 0.58211841692427 0.40239126572949 0.00000000000000 30.974 > 43 45 P 0.08211841692427 0.40239126572949 0.33333333333333 30.974 > 43 46 P 0.58211841692427 0.40239126572949 0.33333333333333 30.974 > 43 47 P 0.08211841692427 0.40239126572949 0.66666666666667 30.974 > 43 48 P 0.58211841692427 0.40239126572949 0.66666666666667 30.974 > 43 49 P 0.41788158307573 0.59760873427051 0.00000000000000 30.974 > 25 50 P 0.91788158307573 0.59760873427051 0.00000000000000 30.974 > 25 51 P 0.41788158307573 0.59760873427051 0.33333333333333 30.974 > 25 52 P 0.91788158307573 0.59760873427051 0.33333333333333 30.974 > 25 53 P 0.41788158307573 0.59760873427051 0.66666666666667 30.974 > 25 54 P 0.91788158307573 0.59760873427051 0.66666666666667 30.974 > 25 55 P 0.16788158307573 0.90239126572949 0.00000000000000 30.974 > 31 56 P 0.66788158307573 0.90239126572949 0.00000000000000 30.974 > 31 57 P 0.16788158307573 0.90239126572949 0.33333333333333 30.974 > 31 58 P 0.66788158307573 0.90239126572949 0.33333333333333 30.974 > 31 59 P 0.16788158307573 0.90239126572949 0.66666666666667 30.974 > 31 60 P 0.66788158307573 0.90239126572949 0.66666666666667 30.974 > 31 61 P 0.08211841692427 0.59760873427051 0.16666666666667 30.974 > 37 62 P 0.58211841692427 0.59760873427051 0.16666666666667 30.974 > 37 63 P 0.08211841692427 0.59760873427051 0.50000000000000 30.974 > 37 64 P 0.58211841692427 0.59760873427051 0.50000000000000 30.974 > 37 65 P 0.08211841692427 0.59760873427051 0.83333333333333 30.974 > 37 66 P 0.58211841692427 0.59760873427051 0.83333333333333 30.974 > 37 67 P 0.33211841692427 0.90239126572949 0.16666666666667 30.974 > 43 68 P 0.83211841692427 0.90239126572949 0.16666666666667 30.974 > 43 69 P 0.33211841692427 0.90239126572949 0.50000000000000 30.974 > 43 70 P 0.83211841692427 0.90239126572949 0.50000000000000 30.974 > 43 71 P 0.33211841692427 0.90239126572949 0.83333333333333 30.974 > 43 72 P 0.83211841692427 0.90239126572949 0.83333333333333 30.974 > 43 73 K 0.08028123967151 0.14582505250200 0.00000000000000 39.098 > 73 74 K 0.58028123967151 0.14582505250200 0.00000000000000 39.098 > 73 75 K 0.08028123967151 0.14582505250200 0.33333333333333 39.098 > 73 76 K 0.58028123967151 0.14582505250200 0.33333333333333 39.098 > 73 77 K 0.08028123967151 0.14582505250200 0.66666666666667 39.098 > 73 78 K 0.58028123967151 0.14582505250200 0.66666666666667 39.098 > 73 79 K 0.16971876032849 0.35417494749800 0.16666666666667 39.098 > 79 80 K 0.66971876032849 0.35417494749800 0.16666666666667 39.098 > 79 81 K 0.16971876032849 0.35417494749800 0.50000000000000 39.098 > 79 82 K 0.66971876032849 0.35417494749800 0.50000000000000 39.098 > 79 83 K 0.16971876032849 0.35417494749800 0.83333333333333 39.098 > 79 84 K 0.66971876032849 0.35417494749800 0.83333333333333 39.098 > 79 85 K 0.33028123967151 0.35417494749800 0.00000000000000 39.098 > 85 86 K 0.83028123967151 0.35417494749800 0.00000000000000 39.098 > 85 87 K 0.33028123967151 0.35417494749800 0.33333333333333 39.098 > 85 88 K 0.83028123967151 0.35417494749800 0.33333333333333 39.098 > 85 89 K 0.33028123967151 0.35417494749800 0.66666666666667 39.098 > 85 90 K 0.83028123967151 0.35417494749800 0.66666666666667 39.098 > 85 91 K 0.41971876032849 0.14582505250200 0.16666666666667 39.098 > 91 92 K 0.91971876032849 0.14582505250200 0.16666666666667 39.098 > 91 93 K 0.41971876032849 0.14582505250200 0.50000000000000 39.098 > 91 94 K 0.91971876032849 0.14582505250200 0.50000000000000 39.098 > 91 95 K 0.41971876032849 0.14582505250200 0.83333333333333 39.098 > 91 96 K 0.91971876032849 0.14582505250200 0.83333333333333 39.098 > 91 97 K 0.33028123967151 0.64582505250200 0.16666666666667 39.098 > 73 98 K 0.83028123967151 0.64582505250200 0.16666666666667 39.098 > 73 99 K 0.33028123967151 0.64582505250200 0.50000000000000 39.098 > 73 100 K 0.83028123967151 0.64582505250200 0.50000000000000 39.098 > 73 101 K 0.33028123967151 0.64582505250200 0.83333333333333 39.098 > 73 102 K 0.83028123967151 0.64582505250200 0.83333333333333 39.098 > 73 103 K 0.41971876032849 0.85417494749800 0.00000000000000 39.098 > 79 104 K 0.91971876032849 0.85417494749800 0.00000000000000 39.098 > 79 105 K 0.41971876032849 0.85417494749800 0.33333333333333 39.098 > 79 106 K 0.91971876032849 0.85417494749800 0.33333333333333 39.098 > 79 107 K 0.41971876032849 0.85417494749800 0.66666666666667 39.098 > 79 108 K 0.91971876032849 0.85417494749800 0.66666666666667 39.098 > 79 109 K 0.08028123967151 0.85417494749800 0.16666666666667 39.098 > 85 110 K 0.58028123967151 0.85417494749800 0.16666666666667 39.098 > 85 111 K 0.08028123967151 0.85417494749800 0.50000000000000 39.098 > 85 112 K 0.58028123967151 0.85417494749800 0.50000000000000 39.098 > 85 113 K 0.08028123967151 0.85417494749800 0.83333333333333 39.098 > 85 114 K 0.58028123967151 0.85417494749800 0.83333333333333 39.098 > 85 115 K 0.16971876032849 0.64582505250200 0.00000000000000 39.098 > 91 116 K 0.66971876032849 0.64582505250200 0.00000000000000 39.098 > 91 117 K 0.16971876032849 0.64582505250200 0.33333333333333 39.098 > 91 118 K 0.66971876032849 0.64582505250200 0.33333333333333 39.098 > 91 119 K 0.16971876032849 0.64582505250200 0.66666666666667 39.098 > 91 120 K 0.66971876032849 0.64582505250200 0.66666666666667 39.098 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.7330999 0.0000000 0.0000000 0.0000000 4.9142582 0.0000000 0.0000000 0.0000000 7.4362887 -------------------------- Born effective charges -------------------------- 1 Si 0.5911092 0.0000000 0.0000000 0.0000000 0.8007350 0.0000000 0.0000000 0.0000000 4.1370665 2 Si 0.5911092 0.0000000 0.0000000 0.0000000 0.8007350 0.0000000 0.0000000 0.0000000 4.1370665 3 P -1.5221157 0.4610228 0.0000000 0.5325070 -1.5562327 0.0000000 0.0000000 0.0000000 -3.2643671 4 P -1.5221157 -0.4610228 0.0000000 -0.5325070 -1.5562327 0.0000000 0.0000000 0.0000000 -3.2643671 5 P -1.5221157 -0.4610228 0.0000000 -0.5325070 -1.5562327 0.0000000 0.0000000 0.0000000 -3.2643671 6 P -1.5221157 0.4610228 0.0000000 0.5325070 -1.5562327 0.0000000 0.0000000 0.0000000 -3.2643671 7 K 1.2265611 -0.2909475 0.0000000 -0.1984312 1.1558652 0.0000000 0.0000000 0.0000000 1.1958339 8 K 1.2265611 -0.2909475 0.0000000 -0.1984312 1.1558652 0.0000000 0.0000000 0.0000000 1.1958339 9 K 1.2265611 0.2909475 0.0000000 0.1984312 1.1558652 0.0000000 0.0000000 0.0000000 1.1958339 10 K 1.2265611 0.2909475 0.0000000 0.1984312 1.1558652 0.0000000 0.0000000 0.0000000 1.1958339 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 4 112 ] Grid generation matrix: [ 0 7 7 ] [ 4 0 4 ] [ 8 8 0 ] 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: 0.64, Number of G-points: 291, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/92) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 92 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 2.486 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.887 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.053 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.463 ( 0.000 0.000 0.000) 0.000 3.822 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 4.306 ( 0.000 0.000 0.000) 0.000 4.559 ( 0.000 0.000 0.000) 0.000 4.630 ( 0.000 0.000 0.000) 0.000 4.987 ( 0.000 0.000 0.000) 0.000 5.781 ( 0.000 0.000 0.000) 0.000 5.814 ( 0.000 0.000 0.000) 0.000 5.844 ( 0.000 0.000 0.000) 0.000 8.531 ( 0.000 0.000 0.000) 0.000 9.542 ( 0.000 0.000 0.000) 0.000 10.853 ( 0.000 0.000 0.000) 0.000 11.388 ( 0.000 0.000 0.000) 0.000 11.563 ( 0.000 0.000 0.000) 0.000 12.271 ( 0.000 0.000 0.000) 0.000 13.623 ( 0.000 0.000 0.000) 0.000 14.227 ( 0.000 0.000 0.000) 0.000 14.515 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/92) ======================= q-point: ( 0.00 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -0.000 -32.069 12.566) 34.443 1.126 ( -0.000 -6.227 22.113) 22.973 2.231 ( 0.000 2.011 4.972) 5.363 2.395 ( -0.000 -4.191 26.868) 27.193 2.478 ( 0.000 14.401 8.080) 16.512 2.585 ( 0.000 2.277 -8.468) 8.769 2.730 ( 0.000 5.269 -4.272) 6.783 3.155 ( 0.000 2.378 -8.555) 8.879 3.258 ( -0.000 -3.888 3.369) 5.144 3.335 ( -0.000 -0.232 0.846) 0.877 3.569 ( -0.000 -3.795 2.800) 4.716 3.578 ( -0.000 -10.065 10.067) 14.235 3.826 ( 0.000 7.419 2.735) 7.907 4.172 ( 0.000 1.463 20.598) 20.650 4.355 ( -0.000 -7.709 -2.047) 7.976 4.417 ( 0.000 5.478 -5.663) 7.879 4.529 ( -0.000 0.050 -2.689) 2.689 4.766 ( 0.000 1.656 -7.355) 7.539 5.170 ( 0.000 1.372 -15.478) 15.539 6.187 ( -0.000 -1.757 9.158) 9.325 6.264 ( 0.000 1.562 9.204) 9.335 7.631 ( -0.000 0.536 -35.796) 35.800 9.991 ( 0.000 -0.865 14.004) 14.031 10.767 ( -0.000 0.228 -4.131) 4.137 11.457 ( 0.000 -0.068 3.606) 3.607 11.587 ( 0.000 0.721 1.861) 1.995 13.782 ( 0.000 0.048 5.941) 5.941 14.022 ( 0.000 14.034 8.735) 16.531 14.395 ( -0.000 -3.338 -5.669) 6.579 14.397 ( 0.000 3.785 -1.074) 3.935 ======================= Grid point 2 (3/92) ======================= q-point: ( 0.00 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( -0.000 -6.250 -5.760) 8.499 1.878 ( 0.000 6.250 5.760) 8.499 2.254 ( -0.000 -4.406 2.748) 5.193 2.254 ( 0.000 4.406 -2.748) 5.193 2.513 ( -0.000 -9.311 -0.631) 9.332 2.513 ( 0.000 9.311 0.631) 9.332 2.802 ( -0.000 -3.646 -1.186) 3.834 2.802 ( 0.000 3.646 1.186) 3.834 3.294 ( -0.000 -9.673 -4.419) 10.635 3.294 ( 0.000 9.673 4.419) 10.635 3.782 ( -0.000 -2.447 0.959) 2.629 3.782 ( 0.000 2.447 -0.959) 2.629 4.079 ( -0.000 -9.659 4.288) 10.568 4.079 ( 0.000 9.659 -4.288) 10.568 4.482 ( -0.000 -7.493 1.532) 7.648 4.482 ( 0.000 7.493 -1.532) 7.648 4.625 ( -0.000 -0.499 -8.761) 8.776 4.625 ( 0.000 0.499 8.761) 8.776 5.822 ( -0.000 1.454 -48.356) 48.378 5.822 ( 0.000 -1.454 48.356) 48.378 6.426 ( 0.000 0.485 -1.130) 1.229 6.426 ( -0.000 -0.485 1.130) 1.229 10.495 ( -0.000 0.484 -9.112) 9.125 10.495 ( 0.000 -0.484 9.112) 9.125 11.613 ( 0.000 0.852 -1.571) 1.787 11.613 ( -0.000 -0.852 1.571) 1.787 13.984 ( -0.000 -2.502 -4.684) 5.311 13.984 ( 0.000 2.502 4.684) 5.311 14.321 ( -0.000 -9.116 -3.652) 9.820 14.321 ( 0.000 9.116 3.652) 9.820 ======================= Grid point 5 (4/92) ======================= q-point: (-0.01 -0.12 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 13.930 14.087 -11.218) 22.767 1.103 ( 14.486 22.373 -12.392) 29.393 1.557 ( 19.290 8.562 -42.722) 47.650 2.322 ( -1.004 -14.890 -1.836) 15.036 2.402 ( -0.257 -3.442 2.817) 4.455 2.759 ( -0.954 -4.508 6.790) 8.206 2.787 ( 0.006 -6.965 -1.243) 7.075 3.043 ( -8.773 -1.287 -4.648) 10.012 3.217 ( -3.572 1.712 -2.556) 4.714 3.279 ( -4.376 10.333 -7.029) 13.242 3.420 ( 1.565 1.433 1.843) 2.810 3.542 ( 3.152 5.759 -3.603) 7.489 3.767 ( -0.723 -5.754 -1.790) 6.069 3.864 ( -3.071 4.558 -4.400) 7.041 4.393 ( -0.977 -2.474 2.590) 3.713 4.577 ( 6.667 -3.413 2.845) 8.012 4.698 ( 4.169 -0.308 9.372) 10.262 4.949 ( -4.448 3.561 16.509) 17.465 5.514 ( 1.702 -3.843 14.963) 15.543 6.003 ( 0.718 1.545 -9.111) 9.269 6.045 ( -0.128 -1.166 -12.217) 12.273 8.257 ( 0.168 -0.033 24.018) 24.018 9.705 ( -0.312 1.058 -12.477) 12.526 10.829 ( -0.094 -0.078 2.194) 2.197 11.402 ( 0.048 -0.245 -1.828) 1.845 11.562 ( 0.048 -0.755 -0.877) 1.158 13.173 ( -21.838 -18.469 -45.915) 54.094 13.802 ( 4.374 -7.856 -6.507) 11.099 14.364 ( -6.297 6.098 2.873) 9.225 14.504 ( 0.561 2.260 4.011) 4.638 ======================= Grid point 6 (5/92) ======================= q-point: (-0.01 0.13 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 21.994 -0.000 9.151) 23.822 0.885 ( 23.975 -0.000 15.298) 28.440 1.485 ( 18.357 -0.000 49.660) 52.944 2.388 ( -0.786 0.000 -6.198) 6.248 2.578 ( -0.499 0.000 0.502) 0.708 2.795 ( 1.050 -0.000 -7.024) 7.102 2.888 ( -0.500 0.000 -3.362) 3.400 2.972 ( -6.746 0.000 5.110) 8.463 3.194 ( -1.033 0.000 4.834) 4.943 3.227 ( -15.921 0.000 5.179) 16.742 3.362 ( 4.234 -0.000 8.558) 9.548 3.499 ( 2.960 -0.000 0.645) 3.029 3.819 ( -4.261 0.000 5.863) 7.247 3.825 ( -2.201 0.000 1.773) 2.826 4.458 ( -1.270 0.000 -7.591) 7.697 4.644 ( 4.204 -0.000 -3.215) 5.292 4.663 ( 11.555 -0.000 -16.427) 20.084 4.868 ( -3.062 0.000 -6.938) 7.583 5.560 ( 3.252 -0.000 -16.445) 16.764 5.975 ( 1.880 -0.000 9.155) 9.346 6.058 ( -0.395 0.000 12.244) 12.250 8.257 ( -0.063 -0.000 -23.553) 23.553 9.694 ( -0.402 0.000 12.486) 12.492 10.830 ( -0.151 -0.000 -2.105) 2.110 11.404 ( 0.067 0.000 1.677) 1.678 11.570 ( 0.038 0.000 0.827) 0.828 13.372 ( -28.697 0.000 35.324) 45.511 14.026 ( -12.972 0.000 13.629) 18.816 14.205 ( -0.046 -0.000 -1.666) 1.666 14.482 ( 0.870 -0.000 -4.250) 4.338 ======================= Grid point 7 (6/92) ======================= q-point: (-0.01 0.38 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 6.831 -15.776 16.257) 23.661 1.677 ( 9.426 -6.124 16.638) 20.079 2.214 ( 1.837 0.116 -0.429) 1.890 2.428 ( -0.685 4.357 -5.925) 7.387 2.543 ( -1.747 3.255 -2.491) 4.455 2.698 ( 2.224 6.590 2.803) 7.498 2.778 ( -3.302 4.412 0.697) 5.555 2.976 ( 2.400 1.814 -5.647) 6.398 3.181 ( -2.666 -9.772 -2.444) 10.420 3.415 ( 0.650 3.667 3.209) 4.916 3.623 ( -3.291 -2.048 3.018) 4.913 3.767 ( -0.646 -2.300 1.860) 3.027 3.805 ( -3.872 1.343 5.566) 6.912 4.271 ( -1.997 -3.132 -2.148) 4.291 4.339 ( 0.343 0.911 -4.414) 4.520 4.515 ( -0.357 -2.067 -1.417) 2.532 4.664 ( 0.661 4.822 -0.586) 4.902 4.793 ( -1.941 -0.064 22.538) 22.622 4.920 ( 3.142 0.495 7.532) 8.176 6.354 ( 0.667 -0.459 5.537) 5.596 6.397 ( -0.343 0.930 3.767) 3.895 6.824 ( 1.001 0.742 -43.164) 43.182 10.259 ( -0.399 -0.612 12.412) 12.433 10.658 ( -0.162 0.230 -6.339) 6.345 11.546 ( 0.599 -0.311 4.157) 4.212 11.634 ( 0.572 0.655 1.595) 1.816 13.917 ( -0.154 1.525 7.878) 8.025 14.053 ( 1.202 0.471 -2.910) 3.184 14.256 ( -1.314 -4.528 -6.672) 8.170 14.344 ( -7.256 6.010 3.873) 10.186 ======================= Grid point 8 (7/92) ======================= q-point: (-0.01 -0.37 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 4.387 3.881 -16.030) 17.067 1.903 ( 6.272 13.396 -7.386) 16.533 2.212 ( -1.171 -1.057 -1.261) 2.019 2.330 ( 0.992 -2.884 1.491) 3.395 2.451 ( 0.440 -5.211 -1.065) 5.337 2.599 ( 3.267 -2.173 3.512) 5.266 2.727 ( -3.556 -0.931 -1.466) 3.957 2.961 ( 1.455 0.171 6.437) 6.601 3.258 ( 1.247 -5.534 -1.875) 5.974 3.400 ( -0.192 6.479 2.091) 6.811 3.660 ( -6.402 -0.623 -2.446) 6.882 3.720 ( -4.025 2.885 0.093) 4.953 3.981 ( 0.698 10.920 -5.037) 12.046 4.150 ( -0.996 -8.427 4.841) 9.769 4.452 ( -1.764 4.310 0.918) 4.747 4.511 ( -3.591 -6.389 4.100) 8.398 4.545 ( 4.288 -2.658 -3.411) 6.090 4.807 ( -0.807 1.501 -16.919) 17.005 4.910 ( 2.600 -0.367 -14.978) 15.206 6.359 ( 0.314 -0.189 -5.265) 5.278 6.376 ( 0.072 -1.079 -4.408) 4.538 6.805 ( 1.096 -1.131 43.394) 43.423 10.274 ( -0.417 0.844 -12.033) 12.070 10.652 ( -0.135 -0.391 6.347) 6.360 11.554 ( 0.516 0.440 -4.479) 4.530 11.618 ( 0.714 -0.934 -1.655) 2.030 13.877 ( -1.276 -2.994 -8.218) 8.840 13.983 ( -0.135 -6.670 -7.098) 9.741 14.262 ( -2.040 -0.471 3.519) 4.095 14.370 ( -2.522 6.079 4.671) 8.071 ======================= Grid point 9 (8/92) ======================= q-point: (-0.02 -0.23 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 11.958 6.577 -10.254) 17.070 1.904 ( 9.134 12.862 -7.689) 17.549 2.122 ( -1.619 -7.465 -3.860) 8.558 2.348 ( 3.773 -2.322 -2.040) 4.878 2.500 ( 1.360 -4.741 -1.556) 5.172 2.623 ( 0.768 -1.899 -3.738) 4.263 2.741 ( 3.183 -0.606 -0.168) 3.245 2.912 ( -8.054 0.799 -7.347) 10.931 3.234 ( -5.406 0.522 0.569) 5.461 3.271 ( 1.039 -0.943 -3.022) 3.332 3.528 ( -4.547 4.084 -2.792) 6.719 3.684 ( -1.460 4.692 0.246) 4.920 3.899 ( 2.353 4.778 -16.289) 17.138 4.108 ( 0.723 4.660 -11.353) 12.294 4.259 ( 0.297 -3.938 3.652) 5.379 4.499 ( -0.947 -0.009 7.432) 7.492 4.543 ( -5.821 -5.052 8.911) 11.782 4.651 ( 4.523 -2.778 0.712) 5.356 5.154 ( 0.269 -2.094 14.185) 14.341 6.217 ( 0.205 -1.195 -9.173) 9.253 6.240 ( 0.336 -0.387 -8.605) 8.620 7.641 ( 0.759 -0.478 35.309) 35.320 9.995 ( -0.682 1.053 -13.646) 13.704 10.755 ( -0.155 -0.274 4.259) 4.270 11.467 ( 0.325 -0.036 -4.420) 4.433 11.587 ( 0.558 -0.760 -2.475) 2.648 13.347 ( -9.009 -8.096 -27.813) 30.337 13.904 ( 2.834 -1.988 -5.321) 6.348 14.310 ( -1.657 2.727 2.481) 4.042 14.444 ( -1.408 2.998 6.683) 7.458 ======================= Grid point 10 (9/92) ======================= q-point: (-0.02 0.02 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 22.519 4.150 0.000) 22.898 1.146 ( 18.002 13.657 0.000) 22.596 1.835 ( 31.242 10.858 0.000) 33.076 2.309 ( -1.178 -17.129 0.000) 17.169 2.404 ( -1.427 -2.517 -0.000) 2.893 2.655 ( -13.615 -1.858 -0.000) 13.742 2.683 ( -4.804 -4.355 -0.000) 6.484 2.791 ( -4.719 -4.458 -0.000) 6.492 3.106 ( -1.487 11.770 -0.000) 11.864 3.309 ( 2.543 2.735 0.000) 3.734 3.364 ( -4.221 6.948 -0.000) 8.129 3.598 ( 2.956 -0.282 0.000) 2.969 3.665 ( -4.654 -3.326 -0.000) 5.720 3.895 ( 6.259 6.164 0.000) 8.784 4.376 ( -2.351 -4.072 -0.000) 4.702 4.698 ( 1.330 -1.509 0.000) 2.011 4.893 ( 1.963 -2.760 0.000) 3.387 5.098 ( -10.931 -3.903 -0.000) 11.607 5.742 ( -1.460 -2.748 -0.000) 3.111 5.769 ( -0.917 -1.566 -0.000) 1.815 5.917 ( 2.509 -0.008 0.000) 2.509 8.534 ( -0.465 1.126 -0.000) 1.219 9.541 ( -0.260 0.584 -0.000) 0.639 10.858 ( 0.160 0.040 0.000) 0.165 11.382 ( -0.045 -0.435 0.000) 0.437 11.542 ( -0.524 -0.403 -0.000) 0.660 12.292 ( 0.579 0.292 0.000) 0.648 13.810 ( 1.747 -3.549 0.000) 3.955 14.285 ( -3.200 5.026 -0.000) 5.958 14.569 ( 1.315 1.221 0.000) 1.794 ======================= Grid point 11 (10/92) ======================= q-point: (-0.02 0.27 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 20.369 -0.000 13.511) 24.443 1.567 ( 15.380 -0.000 9.852) 18.265 2.295 ( 1.141 -0.000 -1.680) 2.031 2.537 ( -2.733 0.000 0.847) 2.861 2.645 ( 8.582 -0.000 23.664) 25.172 2.655 ( 1.251 -0.000 -8.323) 8.417 2.808 ( 0.201 -0.000 -2.807) 2.814 2.959 ( -2.991 0.000 1.901) 3.544 2.990 ( -8.242 0.000 2.100) 8.506 3.185 ( -10.434 0.000 6.270) 12.174 3.579 ( -0.418 0.000 6.851) 6.864 3.592 ( 3.958 -0.000 -0.376) 3.975 3.849 ( 3.335 -0.000 0.310) 3.350 4.012 ( -2.520 0.000 25.585) 25.709 4.268 ( -2.805 0.000 -5.068) 5.793 4.555 ( 1.063 -0.000 -7.058) 7.137 4.569 ( -1.016 -0.000 -10.666) 10.714 4.720 ( -0.517 0.000 0.129) 0.533 5.241 ( 0.004 -0.000 -17.098) 17.098 6.218 ( 1.697 -0.000 9.181) 9.337 6.258 ( -1.354 0.000 8.749) 8.853 7.653 ( 0.458 -0.000 -34.767) 34.770 9.966 ( -0.286 0.000 14.107) 14.110 10.761 ( -0.319 -0.000 -4.112) 4.124 11.467 ( 0.352 0.000 4.033) 4.048 11.605 ( 0.153 0.000 2.337) 2.342 13.531 ( -14.269 0.000 23.409) 27.415 14.058 ( -5.076 0.000 7.937) 9.421 14.178 ( 1.878 -0.000 -2.512) 3.136 14.377 ( 1.028 -0.000 -7.678) 7.746 ======================= Grid point 12 (11/92) ======================= q-point: (-0.02 0.52 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 9.579 -7.933 3.798) 13.005 2.119 ( 6.544 -2.393 7.969) 10.586 2.260 ( 2.280 3.164 -3.762) 5.419 2.365 ( 0.888 3.794 2.720) 4.752 2.422 ( 0.495 -2.146 -4.881) 5.355 2.675 ( 0.932 0.600 -1.875) 2.178 2.690 ( -3.982 3.292 -2.503) 5.741 2.915 ( 1.105 4.383 -1.233) 4.685 3.188 ( -1.574 -6.945 0.476) 7.137 3.417 ( -5.669 3.860 2.596) 7.333 3.520 ( -4.367 -2.533 -1.185) 5.185 3.734 ( -3.492 7.359 2.243) 8.449 3.899 ( 2.452 -5.349 4.094) 7.168 4.200 ( -0.809 -0.330 -1.438) 1.682 4.234 ( -4.130 -0.661 -1.455) 4.428 4.418 ( -4.406 -0.286 -1.184) 4.572 4.683 ( 2.977 -1.235 -5.680) 6.531 4.755 ( 1.865 1.723 3.780) 4.553 5.864 ( 2.361 -0.541 48.228) 48.288 5.904 ( 1.565 1.090 -47.939) 47.977 6.418 ( 0.066 -0.397 -0.537) 0.671 6.426 ( -0.175 -0.113 -0.581) 0.617 10.480 ( -0.187 -0.299 9.439) 9.445 10.494 ( -0.446 0.277 -9.095) 9.110 11.630 ( 1.125 -0.386 1.608) 2.000 11.649 ( 0.626 0.380 -1.933) 2.067 13.973 ( -0.720 -2.544 -9.882) 10.230 14.054 ( 2.097 0.677 -0.013) 2.204 14.128 ( -1.041 -1.838 3.831) 4.375 14.281 ( -6.313 3.811 4.383) 8.578 ======================= Grid point 13 (12/92) ======================= q-point: (-0.03 -0.35 0.78) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 3.284 -2.482 -8.456) 9.405 2.126 ( -2.333 -1.878 -6.176) 6.863 2.270 ( 2.518 4.196 -3.224) 5.860 2.439 ( 3.890 1.064 0.144) 4.035 2.505 ( 1.580 -2.060 3.586) 4.427 2.615 ( 0.694 -3.569 -0.555) 3.678 2.749 ( 5.290 6.024 -0.882) 8.065 2.906 ( -3.304 4.387 0.374) 5.505 3.013 ( -4.606 -4.110 -0.635) 6.206 3.313 ( -6.920 -1.704 -0.717) 7.163 3.549 ( 1.958 1.344 1.986) 3.096 3.688 ( -4.052 1.471 2.126) 4.806 4.074 ( 0.271 -4.818 2.744) 5.551 4.137 ( -2.227 -3.606 4.003) 5.829 4.246 ( 4.890 6.179 2.772) 8.353 4.341 ( -3.717 1.301 3.593) 5.331 4.690 ( 3.198 -1.823 -1.198) 3.872 4.881 ( -2.777 -2.012 -14.485) 14.885 4.950 ( 2.657 2.850 -23.761) 24.078 6.353 ( 0.346 -0.392 -5.433) 5.458 6.380 ( 0.410 -0.294 -4.337) 4.366 6.849 ( 1.154 -0.220 42.831) 42.847 10.259 ( -0.730 0.185 -12.322) 12.345 10.642 ( 0.097 -0.104 6.425) 6.427 11.579 ( 0.108 0.050 -5.141) 5.142 11.645 ( 0.796 -0.191 -1.974) 2.137 13.646 ( 0.616 -2.032 -19.399) 19.515 14.053 ( 2.914 0.167 -4.662) 5.500 14.261 ( -2.876 1.162 9.910) 10.384 14.263 ( -2.676 0.452 2.652) 3.795 ======================= Grid point 15 (13/92) ======================= q-point: (-0.03 -0.10 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 13.191 8.474 -2.319) 15.849 1.954 ( 14.407 7.155 -18.166) 24.264 2.000 ( -4.478 -8.626 -2.255) 9.978 2.256 ( -10.957 -3.555 -5.261) 12.664 2.417 ( 2.729 -0.634 -6.852) 7.403 2.509 ( 3.754 -6.134 -3.771) 8.121 2.614 ( -5.022 -0.104 0.475) 5.045 2.713 ( 0.648 3.938 -6.866) 7.942 3.204 ( -0.143 -0.190 3.108) 3.117 3.305 ( -1.671 -2.480 -2.317) 3.783 3.365 ( -1.358 5.369 1.160) 5.659 3.552 ( -5.169 2.367 -3.224) 6.536 3.668 ( 1.064 0.191 -3.388) 3.556 4.174 ( 3.099 3.787 0.127) 4.895 4.353 ( 5.264 4.112 2.772) 7.232 4.537 ( -9.161 -8.553 5.613) 13.733 4.684 ( 0.811 -1.454 5.684) 5.923 4.814 ( 1.596 -0.470 8.605) 8.765 5.443 ( -0.107 -1.011 13.599) 13.637 5.986 ( -0.452 -0.584 -12.573) 12.595 6.066 ( 0.832 -0.058 -8.794) 8.834 8.262 ( -0.019 0.023 23.737) 23.737 9.706 ( -0.363 0.402 -12.591) 12.602 10.828 ( 0.034 -0.036 2.890) 2.890 11.399 ( 0.067 -0.141 -2.377) 2.382 11.546 ( -0.000 -0.304 -1.723) 1.750 12.616 ( -1.917 -1.300 -26.493) 26.594 13.845 ( 0.932 -0.502 -3.967) 4.106 14.292 ( -1.242 0.784 -0.325) 1.505 14.556 ( -0.140 0.986 4.876) 4.976 ======================= Grid point 16 (14/92) ======================= q-point: (-0.03 0.15 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 16.742 6.253 5.058) 18.574 1.837 ( 18.125 4.578 13.063) 22.806 2.188 ( -8.624 -8.609 -0.399) 12.192 2.318 ( -4.122 -2.477 12.369) 13.270 2.409 ( -0.723 0.148 3.156) 3.241 2.594 ( -6.106 -1.212 4.583) 7.731 2.653 ( -3.013 1.786 7.975) 8.710 2.670 ( 2.423 -6.712 1.803) 7.361 3.073 ( -0.395 10.901 -0.341) 10.913 3.209 ( 0.791 5.737 -4.381) 7.262 3.423 ( 1.460 -4.499 2.899) 5.547 3.636 ( -0.614 -6.727 3.528) 7.620 3.656 ( 1.780 0.300 1.812) 2.558 4.041 ( 7.059 7.832 -0.695) 10.567 4.321 ( -0.252 -0.155 -2.449) 2.466 4.630 ( -7.069 -0.958 -2.660) 7.613 4.731 ( -3.181 -3.013 -10.439) 11.322 4.819 ( 0.787 0.020 -8.841) 8.876 5.483 ( -2.149 -2.636 -13.027) 13.464 5.995 ( -1.402 -0.322 12.629) 12.710 6.062 ( 0.826 0.357 8.657) 8.704 8.259 ( 0.036 0.222 -23.294) 23.295 9.696 ( 0.296 0.536 12.412) 12.427 10.827 ( -0.030 0.069 -2.832) 2.833 11.402 ( -0.139 -0.121 2.240) 2.248 11.552 ( -0.508 -0.211 1.808) 1.890 12.640 ( -4.521 -1.039 28.197) 28.576 13.868 ( -0.268 -1.670 4.127) 4.460 14.258 ( 0.380 2.361 0.335) 2.415 14.547 ( 1.492 0.027 -4.950) 5.170 ======================= Grid point 17 (15/92) ======================= q-point: (-0.03 0.40 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 13.015 -0.000 9.706) 16.236 1.930 ( 1.977 -0.000 9.138) 9.349 2.401 ( 4.909 -0.000 4.508) 6.665 2.430 ( -3.513 0.000 0.004) 3.513 2.527 ( 1.945 -0.000 -6.633) 6.912 2.598 ( -5.767 0.000 -4.034) 7.037 2.864 ( -0.058 -0.000 -6.005) 6.005 2.982 ( -3.412 0.000 1.541) 3.744 3.087 ( 7.952 -0.000 2.277) 8.271 3.096 ( -11.815 0.000 9.197) 14.972 3.594 ( 4.286 -0.000 -5.591) 7.045 3.614 ( -3.599 0.000 1.083) 3.758 3.962 ( 4.257 -0.000 1.678) 4.575 4.124 ( -0.562 0.000 -3.978) 4.017 4.339 ( -1.948 0.000 -5.804) 6.122 4.399 ( -3.353 0.000 -5.269) 6.245 4.723 ( -1.408 0.000 1.249) 1.882 4.790 ( 3.005 -0.000 22.185) 22.387 5.009 ( -0.218 0.000 14.767) 14.769 6.368 ( -1.111 0.000 4.831) 4.957 6.380 ( 0.215 0.000 4.360) 4.365 6.863 ( -0.126 -0.000 -42.525) 42.525 10.246 ( 0.386 0.000 12.688) 12.694 10.647 ( -0.367 -0.000 -6.372) 6.383 11.574 ( 0.512 0.000 4.924) 4.950 11.656 ( -0.180 0.000 1.889) 1.897 13.729 ( -7.534 0.000 18.171) 19.672 14.119 ( -2.781 0.000 5.147) 5.850 14.168 ( 3.790 -0.000 -6.074) 7.160 14.235 ( 1.834 -0.000 -7.178) 7.409 ======================= Grid point 18 (16/92) ======================= q-point: (-0.04 -0.46 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( -8.004 0.000 0.959) 8.061 2.123 ( 1.998 -0.000 -6.243) 6.555 2.404 ( -0.472 0.000 0.982) 1.090 2.414 ( 0.311 -0.000 1.665) 1.694 2.438 ( -7.920 0.000 2.283) 8.242 2.568 ( 3.731 -0.000 -1.078) 3.883 2.822 ( -3.809 0.000 -2.779) 4.715 2.960 ( 7.584 -0.000 2.811) 8.088 3.053 ( -6.220 0.000 5.692) 8.431 3.256 ( 11.117 -0.000 -5.394) 12.357 3.514 ( -4.707 0.000 0.607) 4.746 3.637 ( 6.698 -0.000 -1.917) 6.967 4.018 ( -3.811 0.000 -3.710) 5.318 4.058 ( 0.895 -0.000 2.611) 2.760 4.281 ( 0.480 -0.000 -0.107) 0.492 4.320 ( 3.227 -0.000 1.857) 3.723 4.731 ( -2.776 0.000 4.923) 5.652 4.774 ( 1.069 -0.000 -4.059) 4.197 5.907 ( -1.892 -0.000 -47.967) 48.004 5.930 ( 0.133 0.000 47.860) 47.860 6.416 ( -0.141 0.000 0.842) 0.854 6.420 ( 0.219 -0.000 -0.250) 0.333 10.477 ( -0.219 -0.000 -9.663) 9.665 10.485 ( 0.525 0.000 9.459) 9.474 11.648 ( -0.837 0.000 -1.807) 1.991 11.658 ( 0.065 0.000 1.981) 1.982 13.956 ( -2.237 0.000 13.233) 13.420 14.039 ( 5.074 -0.000 -12.743) 13.716 14.139 ( -3.657 0.000 3.815) 5.285 14.208 ( 3.460 -0.000 -3.603) 4.995 ======================= Grid point 19 (17/92) ======================= q-point: (-0.04 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( -13.199 -2.694 -7.740) 15.536 1.914 ( -8.610 -7.874 -3.299) 12.124 2.213 ( 2.924 7.616 -2.652) 8.579 2.458 ( -1.280 -0.721 -1.785) 2.312 2.580 ( 5.158 1.768 2.869) 6.161 2.717 ( 2.939 0.444 -2.808) 4.089 2.728 ( 7.805 6.073 -10.370) 14.329 2.798 ( -4.571 4.421 -5.105) 8.154 3.063 ( 1.851 -5.237 0.236) 5.560 3.172 ( -1.572 -10.271 -0.162) 10.392 3.531 ( -0.815 4.523 -5.746) 7.358 3.653 ( -2.182 1.724 0.751) 2.880 3.924 ( -2.291 0.592 -19.302) 19.446 4.050 ( -3.711 -5.596 -10.323) 12.315 4.260 ( 0.873 -2.501 3.005) 4.006 4.492 ( 2.276 1.643 11.387) 11.728 4.509 ( 4.167 3.691 7.744) 9.537 4.725 ( -0.188 -0.619 0.935) 1.137 5.190 ( 1.471 2.124 14.691) 14.916 6.221 ( 1.324 0.282 -9.173) 9.272 6.248 ( -0.534 -0.355 -8.444) 8.468 7.656 ( -0.039 0.125 34.589) 34.589 9.973 ( -0.332 -0.457 -13.874) 13.886 10.754 ( 0.224 0.010 4.290) 4.296 11.472 ( -0.120 -0.016 -4.517) 4.519 11.600 ( 0.234 0.205 -2.808) 2.825 13.249 ( 7.959 1.506 -27.705) 28.865 13.976 ( 0.447 1.946 -5.851) 6.182 14.253 ( -1.420 -2.212 1.073) 2.839 14.409 ( -1.216 -0.118 8.142) 8.233 ======================= Grid point 20 (18/92) ======================= q-point: (-0.04 0.04 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( -12.570 -2.922 -0.000) 12.905 1.719 ( -11.758 -12.048 -0.000) 16.835 1.975 ( 4.754 10.814 0.000) 11.813 2.332 ( 9.773 1.397 0.000) 9.872 2.352 ( 0.164 1.907 -0.000) 1.914 2.437 ( -14.108 2.877 -0.000) 14.399 2.577 ( 2.029 -0.180 0.000) 2.037 2.647 ( 4.525 -3.694 0.000) 5.841 3.241 ( -0.022 3.578 -0.000) 3.578 3.286 ( 3.208 -3.033 0.000) 4.415 3.390 ( -0.152 -1.621 0.000) 1.628 3.532 ( 5.976 -4.026 0.000) 7.206 3.631 ( -1.184 0.425 -0.000) 1.258 4.175 ( -2.931 -3.416 -0.000) 4.501 4.381 ( -6.362 -4.717 -0.000) 7.920 4.598 ( 9.960 7.698 0.000) 12.589 4.742 ( -0.512 3.860 -0.000) 3.894 4.937 ( -0.769 0.540 -0.000) 0.940 5.697 ( 0.309 0.287 0.000) 0.422 5.733 ( 0.031 0.653 -0.000) 0.654 5.957 ( -1.199 0.140 -0.000) 1.207 8.539 ( 0.285 -0.147 0.000) 0.320 9.545 ( 0.296 -0.297 0.000) 0.419 10.861 ( -0.072 0.017 -0.000) 0.074 11.375 ( -0.080 0.187 -0.000) 0.203 11.528 ( 0.073 0.238 -0.000) 0.249 12.305 ( -0.161 -0.148 -0.000) 0.219 13.802 ( -0.842 0.460 -0.000) 0.960 14.287 ( 1.594 -0.681 0.000) 1.733 14.608 ( -0.024 -0.926 0.000) 0.926 ======================= Grid point 21 (19/92) ======================= q-point: (-0.04 0.29 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( -4.681 -0.994 0.800) 4.851 1.995 ( 1.820 3.314 5.762) 6.891 2.184 ( -0.439 -5.498 3.774) 6.683 2.406 ( -8.076 2.809 4.545) 9.684 2.503 ( 1.817 3.708 6.117) 7.380 2.554 ( -5.826 -2.325 0.358) 6.283 2.744 ( 2.422 -2.611 4.356) 5.627 2.836 ( 1.454 -1.312 5.972) 6.285 3.114 ( 5.048 1.776 -6.840) 8.685 3.231 ( 2.624 3.678 5.823) 7.370 3.568 ( 2.427 -4.296 1.511) 5.160 3.713 ( 3.860 -4.669 -0.434) 6.074 3.948 ( 0.649 -1.392 27.650) 27.693 4.131 ( 1.972 6.407 -0.845) 6.757 4.277 ( 3.293 3.374 -3.597) 5.930 4.383 ( -5.997 -4.622 -3.057) 8.166 4.484 ( 0.246 -0.689 -9.863) 9.890 4.693 ( -3.219 2.192 -1.659) 4.233 5.157 ( -1.465 -0.678 -13.726) 13.821 6.200 ( -0.630 0.590 9.427) 9.467 6.247 ( -0.608 0.387 8.343) 8.374 7.650 ( -0.607 0.122 -34.890) 34.895 9.988 ( 1.030 -0.156 13.731) 13.771 10.751 ( -0.101 0.131 -4.364) 4.367 11.472 ( -0.177 0.041 4.735) 4.738 11.590 ( -0.704 0.209 2.887) 2.979 13.162 ( -0.530 1.944 27.340) 27.414 13.948 ( -2.232 -0.479 5.383) 5.847 14.294 ( 2.369 0.235 -0.467) 2.426 14.446 ( 2.284 -1.325 -8.023) 8.446 ======================= Grid point 23 (20/92) ======================= q-point: (-0.04 0.42 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( -7.619 3.063 9.197) 12.329 2.155 ( 0.867 -0.109 5.641) 5.708 2.174 ( -6.280 -4.538 2.015) 8.006 2.359 ( -2.532 3.386 2.587) 4.957 2.441 ( -3.286 0.868 -2.416) 4.170 2.605 ( -1.304 3.025 2.625) 4.212 2.719 ( 1.924 -8.028 -4.079) 9.208 2.944 ( 1.810 0.117 -2.363) 2.979 3.167 ( 5.496 3.888 1.063) 6.816 3.445 ( 4.843 -1.564 3.808) 6.356 3.533 ( 1.542 -1.580 -4.824) 5.305 3.778 ( 4.241 -6.982 -1.915) 8.390 4.009 ( -2.938 5.013 -6.177) 8.481 4.174 ( -0.570 -2.241 1.404) 2.705 4.252 ( 4.439 3.045 -2.845) 6.089 4.424 ( 3.807 0.512 -1.835) 4.257 4.601 ( -4.798 2.434 2.322) 5.861 4.883 ( -2.629 -2.499 3.615) 5.121 4.924 ( 0.436 0.451 33.024) 33.030 6.350 ( -0.052 0.674 5.550) 5.591 6.368 ( -0.588 0.528 4.877) 4.940 6.817 ( -1.722 0.617 -43.422) 43.461 10.275 ( 0.789 -0.496 11.934) 11.970 10.642 ( 0.078 0.261 -6.379) 6.385 11.572 ( -0.480 -0.198 5.053) 5.079 11.624 ( -1.172 0.488 1.885) 2.272 13.685 ( 3.706 4.824 18.407) 19.386 13.977 ( -4.034 0.861 4.233) 5.910 14.275 ( 0.466 -1.682 -6.152) 6.395 14.373 ( 5.569 -2.762 -5.104) 8.043 ======================= Grid point 24 (21/92) ======================= q-point: (-0.04 -0.33 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( -16.359 0.000 -14.440) 21.821 1.816 ( -8.488 0.000 -13.910) 16.295 2.292 ( -4.654 0.000 -0.836) 4.729 2.496 ( -1.312 0.000 6.440) 6.572 2.503 ( 3.502 -0.000 3.495) 4.948 2.695 ( 3.524 -0.000 4.311) 5.568 2.908 ( 4.014 -0.000 5.893) 7.131 2.947 ( -3.345 0.000 -4.386) 5.516 3.043 ( -0.421 0.000 -3.120) 3.148 3.339 ( 9.833 -0.000 -7.650) 12.459 3.554 ( 0.956 -0.000 3.082) 3.227 3.703 ( 3.396 -0.000 -5.042) 6.079 3.859 ( -3.530 0.000 -1.050) 3.683 4.139 ( 0.717 -0.000 4.063) 4.126 4.396 ( 2.836 -0.000 5.729) 6.393 4.446 ( 1.082 -0.000 4.170) 4.308 4.728 ( -0.683 0.000 -0.934) 1.157 4.760 ( 0.395 -0.000 -23.529) 23.532 4.987 ( -2.251 0.000 -9.633) 9.893 6.368 ( -0.866 0.000 -4.927) 5.002 6.391 ( 1.011 -0.000 -4.070) 4.194 6.853 ( -0.941 0.000 42.710) 42.721 10.245 ( 0.252 -0.000 -12.749) 12.752 10.655 ( 0.339 0.000 6.318) 6.327 11.559 ( -0.829 0.000 -4.462) 4.538 11.652 ( -0.461 0.000 -1.708) 1.769 13.885 ( 5.372 -0.000 -12.940) 14.011 14.102 ( -2.800 0.000 4.948) 5.685 14.206 ( -0.618 0.000 8.651) 8.673 14.214 ( 7.612 -0.000 -6.587) 10.066 ======================= Grid point 25 (22/92) ======================= q-point: (-0.04 -0.08 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -18.441 -10.617 -6.274) 22.185 1.452 ( -18.147 -8.748 -15.871) 25.646 2.039 ( -23.740 -6.381 -25.131) 35.154 2.289 ( 2.410 11.272 1.261) 11.596 2.400 ( -0.195 4.723 -0.160) 4.730 2.706 ( 5.874 5.330 -0.832) 7.975 2.744 ( 3.748 7.074 -2.547) 8.401 2.831 ( 10.351 0.619 -5.160) 11.582 3.118 ( 3.443 -10.310 -0.618) 10.888 3.230 ( 2.301 -8.460 1.198) 8.849 3.420 ( 0.902 1.705 -1.785) 2.628 3.603 ( -2.992 -1.878 -1.180) 3.724 3.700 ( 4.558 3.651 -4.419) 7.323 3.899 ( -5.717 -6.296 -0.439) 8.516 4.351 ( 2.248 2.489 2.329) 4.083 4.689 ( -2.444 2.286 1.892) 3.844 4.765 ( -1.909 1.524 10.281) 10.568 4.838 ( 5.288 -0.197 14.940) 15.849 5.521 ( 1.081 4.542 13.547) 14.329 6.025 ( 0.707 0.936 -11.910) 11.968 6.033 ( -1.025 -0.640 -9.954) 10.027 8.259 ( -0.011 -0.242 23.607) 23.609 9.697 ( 0.339 -0.997 -12.358) 12.403 10.828 ( 0.027 -0.007 2.533) 2.533 11.403 ( -0.018 0.226 -2.038) 2.050 11.560 ( 0.274 0.598 -1.431) 1.575 12.808 ( 12.281 5.375 -37.910) 40.210 13.857 ( -1.387 3.987 -4.406) 6.102 14.276 ( 2.280 -4.720 0.946) 5.327 14.521 ( -1.043 -1.347 4.562) 4.870 ======================= Grid point 26 (23/92) ======================= q-point: (-0.04 0.17 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( -16.989 -8.718 6.129) 20.055 1.671 ( -11.672 -11.990 19.459) 25.664 2.034 ( -1.797 11.411 5.734) 12.896 2.174 ( -14.791 -4.762 11.638) 19.414 2.372 ( 0.778 -0.174 0.507) 0.945 2.582 ( 6.447 6.715 3.929) 10.104 2.678 ( -0.356 -1.271 -0.741) 1.514 2.788 ( 8.320 3.396 5.995) 10.803 3.233 ( 2.656 -0.440 -2.365) 3.583 3.338 ( 1.228 3.552 -3.950) 5.452 3.424 ( 3.788 -9.362 4.862) 11.209 3.629 ( -1.637 0.554 4.483) 4.804 3.704 ( 6.809 -6.397 0.979) 9.393 4.057 ( -6.259 -8.950 0.356) 10.927 4.312 ( 0.403 2.055 -1.545) 2.602 4.637 ( -4.104 2.949 -2.868) 5.810 4.703 ( 2.915 6.509 -6.907) 9.928 4.791 ( 3.130 3.235 -12.993) 13.751 5.446 ( 0.100 2.615 -13.769) 14.015 5.998 ( 0.424 1.660 12.309) 12.428 6.039 ( -1.255 0.202 9.902) 9.983 8.261 ( -0.175 0.070 -24.261) 24.262 9.718 ( 0.671 -1.010 12.611) 12.669 10.827 ( -0.038 0.099 -2.703) 2.705 11.397 ( -0.141 0.386 2.334) 2.369 11.546 ( -0.057 0.804 1.383) 1.601 12.697 ( 5.755 5.325 32.028) 32.974 13.807 ( -2.626 1.168 3.723) 4.703 14.343 ( 3.592 -2.051 -0.895) 4.232 14.561 ( 0.198 -2.598 -4.290) 5.020 ======================= Grid point 27 (24/92) ======================= q-point: (-0.05 0.30 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -7.022 -7.307 15.274) 18.330 1.741 ( -5.880 -20.125 6.892) 22.070 2.153 ( 1.563 9.469 6.428) 11.551 2.265 ( -4.079 3.673 7.187) 9.043 2.488 ( 0.433 2.138 4.908) 5.370 2.581 ( -2.888 -3.788 4.907) 6.838 2.669 ( -3.112 2.162 -0.794) 3.872 3.045 ( 4.542 2.586 -0.519) 5.252 3.257 ( 0.355 4.603 -2.534) 5.267 3.322 ( 1.637 -2.805 6.756) 7.496 3.634 ( 4.753 -3.174 2.442) 6.215 3.708 ( 0.887 -3.718 2.153) 4.387 3.850 ( -1.723 -11.010 7.438) 13.398 4.132 ( 2.091 -1.182 17.413) 17.578 4.268 ( 0.966 6.548 -4.789) 8.170 4.495 ( -1.158 -2.318 -2.885) 3.878 4.546 ( -3.833 2.157 -2.424) 5.022 4.656 ( 3.699 5.936 -9.189) 11.548 5.144 ( -0.539 2.070 -14.580) 14.736 6.209 ( -0.215 0.475 9.071) 9.086 6.235 ( -0.423 1.394 8.855) 8.974 7.625 ( -0.654 0.682 -35.902) 35.915 10.007 ( 0.461 -1.244 13.696) 13.760 10.759 ( 0.128 0.384 -4.193) 4.212 11.461 ( -0.259 0.013 4.143) 4.151 11.575 ( -0.488 0.991 2.048) 2.327 13.546 ( 8.853 13.858 25.669) 30.485 13.837 ( -3.443 2.751 5.658) 7.172 14.357 ( 2.529 -2.798 -4.581) 5.934 14.469 ( 0.817 -4.119 -4.875) 6.434 ======================= Grid point 28 (25/92) ======================= q-point: (-0.05 -0.45 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( -6.189 11.812 -5.530) 14.437 1.970 ( -6.190 1.342 -10.226) 12.028 2.229 ( -0.883 -0.529 -0.542) 1.163 2.349 ( -0.670 -3.940 1.046) 4.132 2.426 ( 0.646 0.942 6.239) 6.343 2.680 ( 0.679 -0.838 7.032) 7.114 2.772 ( 3.812 -6.532 -0.461) 7.577 2.895 ( -0.925 -4.452 -1.111) 4.680 3.148 ( -3.268 7.550 0.050) 8.227 3.467 ( -1.187 -5.447 -2.363) 6.055 3.657 ( 7.204 1.680 -0.081) 7.397 3.798 ( 3.320 -5.003 -1.798) 6.268 3.910 ( 1.654 5.025 -4.175) 6.740 4.233 ( 1.958 -2.536 1.931) 3.741 4.285 ( 0.658 5.165 0.730) 5.257 4.492 ( 2.517 2.080 0.735) 3.347 4.636 ( -1.280 0.284 8.065) 8.171 4.707 ( -2.339 -3.114 -4.555) 5.993 5.820 ( -1.637 0.608 -48.429) 48.460 5.870 ( -1.384 -1.488 48.043) 48.086 6.415 ( -0.165 0.575 -0.052) 0.600 6.428 ( 0.060 0.126 1.459) 1.465 10.484 ( 0.203 0.373 -9.327) 9.337 10.501 ( 0.227 -0.312 8.940) 8.948 11.608 ( -0.839 0.540 -1.410) 1.727 11.635 ( -0.575 -0.555 1.841) 2.007 13.961 ( -1.718 1.735 5.183) 5.730 14.025 ( -0.261 -0.130 2.410) 2.428 14.152 ( 1.188 4.133 -1.570) 4.578 14.419 ( 5.637 -5.858 -3.041) 8.680 ======================= Grid point 29 (26/92) ======================= q-point: (-0.05 -0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -16.557 0.000 -18.032) 24.480 1.234 ( -14.523 0.000 -18.620) 23.614 2.272 ( -0.984 0.000 4.501) 4.607 2.423 ( -7.028 0.000 -34.258) 34.972 2.621 ( -1.494 0.000 8.581) 8.710 2.628 ( 2.177 -0.000 -4.206) 4.735 2.801 ( -0.764 0.000 4.173) 4.243 3.068 ( 7.091 -0.000 -2.253) 7.440 3.148 ( 5.302 -0.000 7.575) 9.246 3.322 ( 1.630 -0.000 -6.640) 6.837 3.537 ( -0.911 0.000 -2.441) 2.606 3.537 ( -3.720 0.000 -8.136) 8.946 3.867 ( 4.411 -0.000 -2.246) 4.950 4.093 ( 5.140 -0.000 -19.730) 20.388 4.303 ( -0.529 0.000 3.433) 3.474 4.521 ( -1.516 0.000 3.476) 3.792 4.535 ( -3.277 0.000 6.517) 7.294 4.753 ( 1.972 -0.000 3.670) 4.166 5.214 ( -2.150 0.000 16.898) 17.034 6.182 ( -1.489 0.000 -9.891) 10.003 6.276 ( 0.436 -0.000 -8.825) 8.836 7.642 ( -0.478 0.000 35.358) 35.361 9.976 ( 0.521 -0.000 -14.109) 14.119 10.766 ( 0.216 0.000 4.088) 4.094 11.459 ( -0.306 -0.000 -3.640) 3.653 11.599 ( -0.350 0.000 -1.974) 2.005 13.744 ( 4.798 -0.000 -10.461) 11.509 14.148 ( -0.959 0.000 3.903) 4.019 14.280 ( 14.869 -0.000 -9.300) 17.538 14.364 ( -0.331 0.000 6.918) 6.926 ======================= Grid point 30 (27/92) ======================= q-point: (-0.05 0.05 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -22.602 -7.514 -0.000) 23.818 0.762 ( -19.658 -16.341 -0.000) 25.563 1.204 ( -25.231 -29.615 -0.000) 38.905 2.311 ( -1.116 21.431 -0.000) 21.460 2.425 ( 0.586 4.446 -0.000) 4.484 2.757 ( 3.065 6.327 0.000) 7.030 2.851 ( 1.489 4.316 -0.000) 4.565 2.916 ( 10.958 0.356 0.000) 10.964 3.154 ( 3.764 -13.233 0.000) 13.758 3.251 ( -3.271 -2.161 -0.000) 3.920 3.412 ( -1.566 -12.600 0.000) 12.697 3.526 ( -3.352 -0.693 -0.000) 3.423 3.740 ( 1.175 6.263 -0.000) 6.372 3.839 ( 1.486 -4.750 0.000) 4.977 4.422 ( 1.074 5.025 -0.000) 5.138 4.605 ( -6.838 4.423 -0.000) 8.144 4.821 ( -5.224 4.386 -0.000) 6.821 5.343 ( 12.334 0.668 0.000) 12.352 5.766 ( 0.612 3.946 -0.000) 3.993 5.785 ( 0.595 2.023 -0.000) 2.109 5.865 ( -2.136 0.239 -0.000) 2.149 8.540 ( -0.160 -0.475 0.000) 0.502 9.548 ( 0.291 -0.846 0.000) 0.895 10.855 ( -0.145 -0.037 -0.000) 0.149 11.382 ( -0.023 0.568 -0.000) 0.568 11.551 ( 0.353 0.670 0.000) 0.757 12.281 ( -0.426 -0.449 -0.000) 0.619 13.738 ( -5.498 4.782 -0.000) 7.287 14.398 ( 7.941 -7.016 0.000) 10.596 14.547 ( -0.715 -2.145 0.000) 2.261 ======================= Grid point 31 (28/92) ======================= q-point: (-0.06 0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -0.000 -12.555 19.746) 23.400 0.920 ( -0.000 -39.488 5.169) 39.825 1.341 ( -0.000 -6.965 55.003) 55.442 2.334 ( 0.000 18.132 5.464) 18.937 2.405 ( -0.000 0.147 -5.729) 5.731 2.763 ( 0.000 2.924 -8.082) 8.594 2.786 ( 0.000 8.112 -0.751) 8.147 3.158 ( -0.000 -0.949 4.880) 4.972 3.212 ( 0.000 1.266 1.550) 2.002 3.379 ( -0.000 -11.665 7.814) 14.040 3.408 ( -0.000 -2.608 -5.660) 6.232 3.492 ( 0.000 0.449 7.680) 7.693 3.761 ( 0.000 7.959 3.243) 8.594 3.918 ( -0.000 -2.457 5.876) 6.369 4.381 ( -0.000 -6.192 -0.438) 6.207 4.495 ( 0.000 4.924 -1.789) 5.239 4.642 ( -0.000 -0.828 -7.348) 7.395 5.000 ( -0.000 -4.834 -18.048) 18.685 5.484 ( 0.000 1.830 -14.930) 15.041 5.999 ( -0.000 -2.916 8.503) 8.990 6.042 ( 0.000 1.813 12.058) 12.193 8.255 ( -0.000 0.297 -23.949) 23.951 9.708 ( 0.000 -0.952 12.626) 12.662 10.830 ( -0.000 0.146 -2.090) 2.095 11.402 ( 0.000 0.234 1.721) 1.737 11.561 ( 0.000 0.748 0.673) 1.006 13.536 ( 0.000 43.019 45.587) 62.681 13.677 ( -0.000 -0.887 3.902) 4.001 14.476 ( -0.000 -1.650 -5.448) 5.693 14.493 ( -0.000 -2.035 -3.586) 4.123 ======================= Grid point 32 (29/92) ======================= q-point: (-0.06 0.44 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( -0.000 -2.119 16.532) 16.668 1.832 ( -0.000 -17.666 7.980) 19.385 2.229 ( -0.000 -3.695 -0.209) 3.701 2.319 ( 0.000 9.149 -1.226) 9.230 2.450 ( 0.000 6.633 3.389) 7.448 2.554 ( -0.000 0.266 -3.809) 3.819 2.783 ( -0.000 -0.880 4.292) 4.382 2.923 ( -0.000 0.303 -9.182) 9.187 3.244 ( 0.000 8.831 0.620) 8.853 3.398 ( -0.000 -8.212 -3.633) 8.980 3.736 ( -0.000 -4.629 3.035) 5.535 3.774 ( 0.000 2.387 1.563) 2.853 3.972 ( -0.000 -11.456 6.232) 13.041 4.163 ( 0.000 8.611 -4.551) 9.740 4.469 ( -0.000 -5.709 -0.162) 5.711 4.488 ( 0.000 6.095 2.965) 6.778 4.553 ( 0.000 4.022 -3.915) 5.613 4.848 ( 0.000 -1.307 43.539) 43.558 4.851 ( -0.000 0.529 -12.859) 12.870 6.355 ( 0.000 -0.084 5.542) 5.542 6.375 ( 0.000 1.378 4.215) 4.435 6.792 ( -0.000 1.191 -43.531) 43.547 10.279 ( 0.000 -0.842 11.943) 11.972 10.653 ( -0.000 0.408 -6.339) 6.352 11.548 ( -0.000 -0.495 4.339) 4.367 11.610 ( 0.000 1.016 1.595) 1.892 13.879 ( 0.000 1.657 4.981) 5.249 13.991 ( 0.000 6.934 7.046) 9.886 14.291 ( 0.000 3.363 -2.427) 4.147 14.398 ( -0.000 -6.972 -3.755) 7.919 ======================= Grid point 33 (30/92) ======================= q-point: (-0.06 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 0.000 22.193 -15.965) 27.339 1.562 ( 0.000 3.434 -19.740) 20.036 2.194 ( 0.000 0.559 0.849) 1.017 2.433 ( -0.000 -2.940 6.077) 6.751 2.584 ( -0.000 -2.185 6.575) 6.928 2.654 ( -0.000 -11.063 -8.781) 14.124 2.828 ( -0.000 -3.795 -7.510) 8.414 2.933 ( -0.000 -1.742 12.085) 12.210 3.229 ( 0.000 8.318 5.957) 10.232 3.377 ( -0.000 -3.109 -2.573) 4.036 3.670 ( 0.000 2.210 -5.757) 6.167 3.763 ( 0.000 7.654 -7.221) 10.522 3.869 ( -0.000 -6.497 -1.593) 6.690 4.308 ( 0.000 10.143 2.079) 10.354 4.318 ( -0.000 -7.249 3.295) 7.963 4.509 ( 0.000 1.631 -0.443) 1.690 4.661 ( -0.000 -4.444 2.832) 5.269 4.837 ( -0.000 -0.031 -42.819) 42.819 4.865 ( 0.000 -0.655 13.775) 13.790 6.347 ( 0.000 0.633 -5.900) 5.934 6.401 ( -0.000 -1.131 -3.623) 3.796 6.812 ( 0.000 -0.764 43.368) 43.374 10.264 ( -0.000 0.609 -12.303) 12.318 10.660 ( 0.000 -0.235 6.351) 6.355 11.540 ( -0.000 0.345 -3.993) 4.008 11.627 ( -0.000 -0.715 -1.548) 1.705 13.913 ( -0.000 -1.689 -6.795) 7.001 14.039 ( 0.000 0.419 4.004) 4.026 14.271 ( 0.000 5.460 6.246) 8.296 14.432 ( -0.000 -8.489 -2.954) 8.988 ======================= Grid point 34 (31/92) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( -0.000 -0.000 -16.557) 16.557 0.542 ( -0.000 -0.000 -26.050) 26.050 1.287 ( -0.000 -0.000 -59.751) 59.751 2.396 ( 0.000 0.000 6.920) 6.920 2.571 ( -0.000 -0.000 -2.669) 2.669 2.781 ( 0.000 0.000 8.259) 8.259 2.894 ( 0.000 0.000 4.017) 4.017 3.123 ( -0.000 -0.000 -6.163) 6.163 3.126 ( -0.000 -0.000 -6.309) 6.309 3.309 ( -0.000 -0.000 -7.892) 7.892 3.385 ( 0.000 0.000 7.080) 7.080 3.558 ( 0.000 0.000 3.061) 3.061 3.864 ( -0.000 -0.000 -2.810) 2.810 3.921 ( -0.000 -0.000 -8.613) 8.613 4.300 ( 0.000 0.000 1.037) 1.037 4.545 ( 0.000 0.000 1.344) 1.344 4.592 ( 0.000 0.000 3.799) 3.799 4.902 ( 0.000 0.000 6.601) 6.601 5.503 ( 0.000 0.000 15.057) 15.057 5.954 ( -0.000 -0.000 -9.279) 9.279 6.060 ( -0.000 -0.000 -11.966) 11.966 8.258 ( 0.000 0.000 23.856) 23.856 9.699 ( -0.000 -0.000 -12.628) 12.628 10.832 ( 0.000 0.000 2.043) 2.043 11.404 ( -0.000 -0.000 -1.586) 1.586 11.569 ( -0.000 -0.000 -0.653) 0.653 13.668 ( -0.000 -0.000 -4.212) 4.212 14.206 ( 0.000 0.000 2.105) 2.105 14.426 ( -0.000 -0.000 -2.157) 2.157 14.473 ( 0.000 0.000 4.032) 4.032 ======================= Grid point 35 (32/92) ======================= q-point: (-0.07 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 23.840 -0.000 -0.000) 23.840 0.551 ( 25.885 -0.000 -0.000) 25.885 0.898 ( 41.845 -0.000 -0.000) 41.845 2.471 ( -1.392 0.000 0.000) 1.392 2.631 ( -3.485 0.000 0.000) 3.485 2.836 ( -4.104 0.000 0.000) 4.104 2.918 ( -9.441 0.000 0.000) 9.441 2.945 ( -3.900 0.000 0.000) 3.900 2.965 ( 1.806 -0.000 -0.000) 1.806 3.169 ( 4.484 -0.000 -0.000) 4.484 3.229 ( 1.724 -0.000 -0.000) 1.724 3.519 ( 4.193 -0.000 -0.000) 4.193 3.784 ( -3.347 0.000 0.000) 3.347 3.804 ( -1.384 0.000 0.000) 1.384 4.521 ( -3.327 0.000 0.000) 3.327 4.674 ( 3.267 -0.000 -0.000) 3.267 4.959 ( -2.295 0.000 0.000) 2.295 5.233 ( -3.373 0.000 0.000) 3.373 5.807 ( -0.689 0.000 0.000) 0.689 5.837 ( -2.216 0.000 0.000) 2.216 5.866 ( 1.995 -0.000 -0.000) 1.995 8.526 ( -0.409 0.000 0.000) 0.409 9.539 ( -0.201 0.000 0.000) 0.201 10.854 ( 0.147 -0.000 -0.000) 0.147 11.388 ( -0.018 0.000 0.000) 0.018 11.558 ( -0.453 0.000 0.000) 0.453 12.276 ( 0.484 -0.000 -0.000) 0.484 13.876 ( -0.333 0.000 0.000) 0.333 14.221 ( -0.485 0.000 0.000) 0.485 14.527 ( 1.075 -0.000 -0.000) 1.075 ======================= Grid point 36 (33/92) ======================= q-point: (-0.07 0.32 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 8.049 -16.892 15.870) 24.536 1.346 ( 14.634 -13.808 14.385) 24.734 2.249 ( 1.107 2.115 -0.687) 2.484 2.451 ( 5.501 -2.718 27.639) 28.312 2.461 ( -1.016 13.226 7.417) 15.198 2.593 ( 0.756 2.582 -7.907) 8.352 2.756 ( 1.933 4.181 -3.637) 5.869 3.075 ( -6.729 0.579 -2.448) 7.184 3.226 ( -2.621 -5.701 -2.074) 6.608 3.330 ( -2.167 0.612 3.681) 4.315 3.556 ( -0.443 -2.698 6.237) 6.810 3.615 ( 1.727 -7.509 7.034) 10.433 3.783 ( -1.996 5.120 -0.087) 5.496 4.116 ( -4.212 -0.847 21.789) 22.209 4.333 ( -1.530 -1.258 -2.717) 3.363 4.469 ( 3.034 1.788 -7.161) 7.981 4.563 ( 2.768 -0.428 -3.445) 4.440 4.737 ( -2.423 2.139 -6.040) 6.851 5.190 ( 1.432 2.210 -16.033) 16.248 6.198 ( 1.027 -1.226 9.200) 9.338 6.263 ( -0.204 1.259 8.915) 9.006 7.637 ( 0.530 0.480 -35.526) 35.533 9.985 ( -0.481 -0.919 13.967) 14.005 10.765 ( -0.190 0.201 -4.121) 4.130 11.460 ( 0.289 -0.049 3.764) 3.775 11.592 ( 0.388 0.686 1.997) 2.147 13.721 ( -7.083 3.224 13.042) 15.188 13.995 ( -1.949 12.505 9.399) 15.764 14.306 ( -5.497 -2.215 -1.769) 6.185 14.396 ( -0.183 -3.044 -6.130) 6.847 ======================= Grid point 37 (34/92) ======================= q-point: (-0.07 -0.43 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( 4.657 -5.596 -5.859) 9.346 1.928 ( 4.657 5.596 5.860) 9.346 2.261 ( 0.618 -2.683 -2.682) 3.844 2.261 ( 0.618 2.683 2.682) 3.844 2.508 ( -0.265 -6.507 -3.127) 7.224 2.508 ( -0.265 6.507 3.127) 7.224 2.809 ( 0.256 -2.696 -6.833) 7.350 2.809 ( 0.256 2.696 6.833) 7.350 3.317 ( 1.864 -8.589 -3.439) 9.437 3.317 ( 1.864 8.589 3.439) 9.437 3.708 ( -6.087 -3.280 -1.127) 7.006 3.708 ( -6.087 3.280 1.127) 7.006 4.067 ( -1.083 -9.310 3.644) 10.057 4.067 ( -1.083 9.310 -3.644) 10.057 4.455 ( -2.788 -6.288 1.153) 6.975 4.455 ( -2.788 6.288 -1.153) 6.975 4.652 ( 2.551 -1.449 -7.520) 8.073 4.652 ( 2.551 1.449 7.520) 8.073 5.840 ( 1.604 1.395 -48.257) 48.303 5.840 ( 1.604 -1.395 48.257) 48.303 6.426 ( 0.010 0.374 -0.796) 0.880 6.426 ( 0.010 -0.374 0.796) 0.880 10.493 ( -0.225 0.480 -9.204) 9.219 10.493 ( -0.225 -0.480 9.204) 9.219 11.621 ( 0.711 0.772 -1.632) 1.941 11.621 ( 0.711 -0.772 1.632) 1.941 14.001 ( 1.401 -2.028 -4.332) 4.984 14.001 ( 1.401 2.028 4.332) 4.984 14.277 ( -3.818 -7.869 -4.093) 9.657 14.277 ( -3.818 7.869 4.093) 9.657 ======================= Grid point 41 (35/92) ======================= q-point: (-0.08 0.21 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 22.311 -0.000 7.279) 23.468 1.367 ( 21.542 -0.000 13.624) 25.488 1.974 ( 25.138 -0.000 29.250) 38.568 2.362 ( -1.725 0.000 -4.448) 4.771 2.537 ( -3.122 0.000 0.152) 3.126 2.782 ( -4.437 0.000 -1.421) 4.659 2.810 ( -9.934 0.000 6.675) 11.969 2.861 ( -3.673 0.000 4.676) 5.946 2.951 ( -7.063 0.000 -0.525) 7.083 3.127 ( -3.076 0.000 -1.822) 3.575 3.429 ( 2.223 -0.000 7.792) 8.103 3.583 ( 3.814 -0.000 -0.241) 3.822 3.742 ( -2.813 0.000 3.962) 4.859 3.838 ( 3.739 -0.000 0.634) 3.792 4.390 ( -3.677 0.000 -4.901) 6.127 4.713 ( 0.030 -0.000 0.161) 0.164 4.796 ( 1.671 -0.000 -17.986) 18.063 4.801 ( -1.435 0.000 -10.178) 10.279 5.576 ( -1.714 0.000 -14.190) 14.293 6.022 ( 2.259 -0.000 8.841) 9.125 6.037 ( -1.647 0.000 12.782) 12.888 8.256 ( -0.026 -0.000 -23.006) 23.006 9.686 ( -0.195 0.000 12.264) 12.266 10.827 ( -0.063 -0.000 -2.466) 2.467 11.405 ( 0.001 0.000 1.898) 1.898 11.567 ( -0.418 0.000 1.439) 1.498 12.867 ( -16.338 0.000 40.025) 43.232 13.919 ( -1.794 0.000 5.070) 5.378 14.208 ( 0.425 -0.000 -0.595) 0.731 14.508 ( 1.637 -0.000 -4.714) 4.990 ======================= Grid point 42 (36/92) ======================= q-point: (-0.08 0.46 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 11.931 -7.675 14.204) 20.075 1.890 ( 9.595 -7.482 12.421) 17.388 2.265 ( 2.653 2.678 1.726) 4.146 2.405 ( -0.945 5.312 -5.250) 7.528 2.536 ( 0.675 0.433 -3.390) 3.483 2.701 ( -1.888 -0.217 -2.080) 2.817 2.742 ( 0.368 7.424 -1.763) 7.640 2.985 ( -1.887 3.530 -2.321) 4.627 3.151 ( -0.744 -9.860 1.815) 10.053 3.329 ( -8.291 0.961 6.266) 10.437 3.568 ( -1.089 -1.994 -2.601) 3.454 3.684 ( -4.183 6.109 3.180) 8.058 3.842 ( 5.022 -5.277 1.336) 7.406 4.236 ( -1.336 -3.743 -2.162) 4.524 4.320 ( -2.136 2.752 -6.925) 7.752 4.470 ( -3.794 0.284 -3.878) 5.432 4.692 ( 1.787 2.785 4.216) 5.359 4.779 ( 0.709 -1.560 19.837) 19.910 4.975 ( 1.802 1.179 11.496) 11.696 6.370 ( 0.737 -0.158 4.812) 4.871 6.386 ( -0.768 0.496 4.218) 4.316 6.847 ( 1.057 0.597 -42.772) 42.789 10.250 ( -0.340 -0.527 12.593) 12.609 10.653 ( -0.305 0.188 -6.347) 6.357 11.562 ( 0.775 -0.220 4.553) 4.623 11.647 ( 0.585 0.466 1.734) 1.889 13.866 ( -5.628 2.112 13.393) 14.680 14.079 ( 1.046 2.872 0.749) 3.147 14.206 ( -3.178 -0.337 0.654) 3.262 14.236 ( -1.034 -2.770 -7.679) 8.228 ======================= Grid point 43 (37/92) ======================= q-point: (-0.08 -0.29 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 7.804 4.162 -14.240) 16.763 2.059 ( 7.349 7.427 -5.970) 12.034 2.198 ( 0.295 -3.312 -4.094) 5.274 2.354 ( 1.105 1.596 2.519) 3.180 2.480 ( 2.519 -4.324 0.862) 5.078 2.656 ( 1.403 -1.614 6.434) 6.780 2.677 ( -0.266 -2.933 -2.967) 4.180 2.941 ( -3.464 -0.434 4.378) 5.600 3.236 ( -5.532 -2.212 -3.091) 6.712 3.369 ( -2.840 5.805 -1.083) 6.552 3.554 ( -1.954 -4.117 -1.511) 4.801 3.652 ( -1.585 5.283 2.607) 6.101 4.006 ( 2.102 9.803 -1.454) 10.131 4.140 ( 0.526 -7.607 5.905) 9.644 4.390 ( -4.132 3.757 2.562) 6.144 4.402 ( -6.358 -6.611 3.165) 9.703 4.644 ( 4.562 -2.038 -2.976) 5.816 4.823 ( 2.141 2.997 -17.573) 17.955 4.946 ( 0.657 -1.575 -16.972) 17.058 6.365 ( 0.103 -0.729 -4.892) 4.947 6.377 ( 0.165 -0.329 -4.606) 4.620 6.832 ( 1.371 -0.869 43.038) 43.068 10.263 ( -0.560 0.715 -12.242) 12.276 10.648 ( -0.204 -0.307 6.384) 6.395 11.567 ( 0.636 0.294 -4.790) 4.841 11.636 ( 0.881 -0.674 -1.805) 2.119 13.793 ( -5.805 -5.379 -15.946) 17.802 14.012 ( 2.469 -2.930 -4.784) 6.129 14.235 ( -0.430 2.223 4.760) 5.271 14.305 ( -3.366 3.902 6.438) 8.246 ======================= Grid point 44 (38/92) ======================= q-point: (-0.09 -0.16 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 8.736 4.168 -4.603) 10.718 2.048 ( -0.351 0.677 -3.039) 3.133 2.099 ( 2.713 0.694 -5.717) 6.366 2.440 ( 5.340 -1.394 -2.731) 6.158 2.532 ( 1.761 -2.040 -0.464) 2.734 2.614 ( -2.103 -6.869 -5.304) 8.930 2.706 ( -7.781 2.217 -7.033) 10.721 2.800 ( 0.401 1.687 -1.779) 2.484 3.125 ( -3.339 0.999 4.993) 6.089 3.311 ( 1.609 -0.410 -0.533) 1.744 3.459 ( -1.798 2.609 -5.638) 6.467 3.651 ( -1.207 1.564 -2.637) 3.296 3.928 ( 0.544 0.746 -28.155) 28.170 4.173 ( 4.210 5.022 -1.161) 6.655 4.275 ( 0.706 -0.456 4.346) 4.426 4.415 ( -5.077 -5.713 4.378) 8.808 4.472 ( -1.242 0.122 12.444) 12.506 4.724 ( 1.929 -0.814 1.265) 2.447 5.156 ( 0.018 -0.899 13.841) 13.870 6.212 ( -0.334 -0.612 -9.281) 9.307 6.252 ( 0.479 -0.033 -8.344) 8.358 7.653 ( 0.321 -0.175 34.757) 34.759 9.983 ( -0.340 0.429 -13.700) 13.711 10.753 ( -0.065 -0.099 4.355) 4.357 11.472 ( 0.144 -0.020 -4.635) 4.638 11.595 ( 0.234 -0.292 -2.862) 2.887 13.208 ( -3.637 -2.513 -27.826) 28.175 13.948 ( 1.152 -0.681 -5.571) 5.729 14.289 ( -0.471 1.062 0.949) 1.500 14.420 ( -0.690 1.098 8.076) 8.180 ======================= Grid point 45 (39/92) ======================= q-point: (-0.09 0.09 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 17.004 7.956 0.000) 18.773 1.533 ( 15.937 2.129 0.000) 16.078 2.224 ( -8.179 -13.752 -0.000) 16.001 2.355 ( -5.785 -0.925 -0.000) 5.859 2.384 ( -8.140 -1.246 -0.000) 8.235 2.392 ( 17.766 5.370 0.000) 18.560 2.564 ( -5.871 1.357 -0.000) 6.026 2.673 ( -3.658 -5.255 -0.000) 6.403 3.074 ( -1.236 11.605 -0.000) 11.671 3.308 ( -0.279 0.547 -0.000) 0.614 3.364 ( 2.743 0.960 0.000) 2.906 3.613 ( 0.782 -7.846 0.000) 7.885 3.637 ( 0.631 -0.193 0.000) 0.660 4.048 ( 7.542 7.998 0.000) 10.993 4.348 ( 0.025 -1.155 0.000) 1.155 4.646 ( -5.959 0.659 -0.000) 5.995 4.869 ( -7.360 -6.169 -0.000) 9.603 4.942 ( -0.767 0.002 -0.000) 0.767 5.713 ( -1.093 -1.289 -0.000) 1.690 5.748 ( -1.097 -0.764 -0.000) 1.337 5.956 ( 0.967 0.192 0.000) 0.985 8.528 ( 0.037 0.799 -0.000) 0.800 9.540 ( 0.191 0.205 0.000) 0.280 10.860 ( 0.037 0.075 0.000) 0.084 11.380 ( -0.216 -0.227 -0.000) 0.313 11.531 ( -0.478 -0.057 -0.000) 0.481 12.303 ( 0.408 0.089 0.000) 0.417 13.824 ( -0.257 -1.572 0.000) 1.593 14.252 ( -0.067 2.482 -0.000) 2.483 14.600 ( 1.550 -0.001 0.000) 1.550 ======================= Grid point 46 (40/92) ======================= q-point: (-0.09 0.34 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 17.072 -0.000 10.525) 20.056 1.822 ( 8.006 -0.000 0.954) 8.063 2.318 ( 1.140 -0.000 2.499) 2.747 2.417 ( -7.797 0.000 1.004) 7.861 2.632 ( -4.814 0.000 -2.122) 5.261 2.670 ( -4.609 0.000 0.089) 4.610 2.848 ( -2.421 0.000 13.234) 13.454 2.907 ( -6.551 0.000 7.462) 9.930 2.983 ( 11.488 -0.000 6.791) 13.345 2.999 ( -0.475 -0.000 -5.845) 5.864 3.571 ( 0.505 -0.000 3.260) 3.299 3.680 ( 4.252 -0.000 -1.971) 4.687 3.945 ( 4.711 -0.000 0.131) 4.713 3.986 ( -0.250 0.000 30.940) 30.941 4.223 ( -0.901 0.000 -5.452) 5.525 4.509 ( -3.693 0.000 -9.775) 10.449 4.550 ( -1.618 0.000 -8.235) 8.392 4.714 ( -1.012 0.000 -0.614) 1.183 5.215 ( -2.171 0.000 -15.361) 15.514 6.223 ( -1.752 0.000 9.140) 9.307 6.244 ( 0.634 0.000 8.523) 8.547 7.657 ( -0.077 -0.000 -34.508) 34.508 9.968 ( 0.608 0.000 14.011) 14.024 10.754 ( -0.288 -0.000 -4.245) 4.255 11.472 ( 0.115 0.000 4.465) 4.467 11.602 ( -0.428 0.000 2.776) 2.808 13.264 ( -9.711 0.000 27.448) 29.115 14.001 ( -1.824 0.000 6.036) 6.306 14.226 ( 2.732 -0.000 -0.989) 2.905 14.409 ( 2.017 -0.000 -8.233) 8.476 ======================= Grid point 47 (41/92) ======================= q-point: (-0.09 0.59 -0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( 7.153 -5.206 0.419) 8.857 2.168 ( -1.981 -4.342 3.366) 5.840 2.331 ( 3.377 5.812 -3.484) 7.571 2.372 ( -0.716 4.019 2.306) 4.689 2.476 ( 5.193 -2.865 0.151) 5.932 2.595 ( -5.172 -0.760 -2.054) 5.616 2.755 ( 6.660 3.040 0.806) 7.365 2.906 ( -4.742 5.384 -0.673) 7.206 3.117 ( 0.457 -4.893 -5.401) 7.302 3.248 ( -9.265 1.231 5.528) 10.859 3.539 ( 4.390 -2.601 -1.303) 5.267 3.641 ( -4.965 0.469 1.804) 5.304 3.998 ( 5.762 -0.976 3.299) 6.711 4.121 ( -5.881 -2.603 -2.285) 6.825 4.225 ( 3.009 3.045 -0.667) 4.333 4.316 ( -5.097 1.583 -0.713) 5.385 4.743 ( 2.420 -1.087 -3.979) 4.782 4.773 ( -0.281 0.138 3.520) 3.534 5.909 ( 1.626 -0.153 48.005) 48.033 5.924 ( 0.205 0.488 -47.931) 47.934 6.419 ( 0.057 -0.216 -0.776) 0.808 6.421 ( -0.208 -0.106 0.354) 0.424 10.478 ( 0.106 -0.113 9.480) 9.481 10.484 ( -0.423 0.121 -9.336) 9.347 11.650 ( 0.708 -0.150 1.831) 1.969 11.657 ( 0.071 0.125 -1.954) 1.959 13.971 ( 1.207 -1.429 -12.797) 12.933 14.030 ( -3.837 0.944 12.318) 12.936 14.145 ( 2.434 -0.705 -3.769) 4.542 14.194 ( -2.446 1.298 3.754) 4.664 ======================= Grid point 48 (42/92) ======================= q-point: (-0.10 -0.28 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( -7.239 -1.791 -10.894) 13.202 2.045 ( -5.315 -7.851 -7.833) 12.298 2.297 ( 0.122 5.937 -4.899) 7.698 2.425 ( -3.097 3.786 4.530) 6.667 2.540 ( 1.106 -2.263 2.459) 3.520 2.655 ( 2.577 -3.955 3.625) 5.951 2.785 ( -4.274 5.611 2.892) 7.623 2.901 ( 5.915 6.548 -1.806) 9.007 3.076 ( 7.689 -0.404 -4.576) 8.957 3.210 ( -1.325 -6.887 -1.253) 7.125 3.587 ( -0.273 1.786 1.232) 2.187 3.622 ( -0.102 -1.041 0.555) 1.184 3.968 ( -6.463 -2.992 0.339) 7.130 4.195 ( 3.462 -5.206 3.517) 7.174 4.288 ( -0.642 4.681 6.671) 8.175 4.367 ( 5.815 3.441 3.909) 7.806 4.722 ( -0.302 0.079 -1.708) 1.737 4.816 ( -2.790 -2.576 -20.965) 21.306 4.988 ( 0.667 2.147 -15.830) 15.989 6.366 ( 0.844 0.139 -4.919) 4.992 6.382 ( -0.216 -0.195 -4.291) 4.301 6.860 ( -0.085 0.248 42.589) 42.590 10.248 ( -0.195 -0.233 -12.592) 12.595 10.646 ( 0.291 0.071 6.400) 6.407 11.575 ( -0.445 -0.094 -4.953) 4.974 11.654 ( 0.011 0.160 -1.903) 1.910 13.721 ( 6.320 0.918 -18.394) 19.471 14.090 ( 0.430 2.068 -4.691) 5.145 14.193 ( -1.575 -1.864 6.270) 6.728 14.240 ( -0.975 -0.496 6.422) 6.515 ======================= Grid point 50 (43/92) ======================= q-point: (-0.10 0.22 -0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 1.970 -0.006 1.980) 2.793 1.916 ( -12.029 -1.836 4.814) 13.086 2.108 ( -9.292 -7.724 19.369) 22.829 2.186 ( 12.147 2.861 1.184) 12.535 2.379 ( -0.842 3.547 6.238) 7.225 2.416 ( -9.568 2.766 4.886) 11.094 2.597 ( 1.428 1.610 2.975) 3.671 2.779 ( 1.356 -1.787 2.550) 3.396 3.128 ( 3.766 3.376 2.592) 5.683 3.261 ( 4.007 1.295 -6.298) 7.576 3.484 ( 4.026 -5.326 4.121) 7.846 3.651 ( -0.418 -0.054 4.058) 4.080 3.716 ( 6.277 -9.203 0.173) 11.141 4.160 ( 3.336 4.883 -1.126) 6.020 4.361 ( 4.642 6.628 -3.668) 8.885 4.458 ( -8.506 -4.513 -2.425) 9.930 4.661 ( -3.431 1.077 -5.688) 6.729 4.803 ( -2.200 0.577 -8.897) 9.183 5.443 ( -1.570 -0.630 -13.567) 13.672 5.974 ( -0.553 0.536 12.273) 12.297 6.060 ( -0.966 0.387 8.841) 8.902 8.261 ( 0.026 0.149 -23.681) 23.682 9.710 ( 1.008 -0.065 12.625) 12.666 10.826 ( -0.087 0.120 -2.932) 2.936 11.397 ( -0.310 0.065 2.402) 2.423 11.541 ( -0.485 0.231 1.732) 1.814 12.595 ( -0.235 0.820 24.755) 24.770 13.848 ( -1.693 -0.521 3.945) 4.325 14.289 ( 2.615 0.707 0.636) 2.782 14.581 ( 1.586 -1.228 -4.755) 5.161 ======================= Grid point 52 (44/92) ======================= q-point: (-0.10 0.47 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( -4.384 0.000 6.672) 7.983 2.096 ( 5.278 -0.000 6.437) 8.324 2.351 ( -4.042 0.000 3.797) 5.545 2.420 ( -4.072 0.000 0.883) 4.167 2.478 ( -4.669 0.000 -4.923) 6.785 2.577 ( 1.443 -0.000 2.014) 2.478 2.893 ( -0.223 0.000 5.493) 5.497 2.900 ( -3.486 0.000 -2.568) 4.330 2.958 ( 3.777 -0.000 -2.240) 4.391 3.292 ( 10.089 -0.000 1.838) 10.255 3.561 ( -1.605 0.000 -3.696) 4.030 3.707 ( 6.325 -0.000 -4.307) 7.652 4.019 ( 1.671 -0.000 0.932) 1.913 4.101 ( -2.635 0.000 -3.918) 4.722 4.332 ( 1.107 -0.000 -3.179) 3.367 4.338 ( -1.183 0.000 -4.980) 5.119 4.666 ( -3.954 0.000 1.732) 4.317 4.861 ( 3.250 -0.000 16.348) 16.668 4.980 ( -2.433 0.000 21.876) 22.011 6.349 ( -0.578 0.000 5.554) 5.584 6.376 ( -0.495 0.000 4.420) 4.447 6.847 ( -1.382 -0.000 -42.861) 42.884 10.260 ( 0.928 0.000 12.310) 12.345 10.641 ( -0.188 -0.000 -6.411) 6.413 11.579 ( -0.035 0.000 5.189) 5.189 11.643 ( -0.961 0.000 1.988) 2.208 13.624 ( -2.090 0.000 19.565) 19.676 14.056 ( -3.558 0.000 4.405) 5.662 14.267 ( 4.428 -0.000 -2.497) 5.084 14.273 ( 2.823 -0.000 -9.837) 10.234 ======================= Grid point 53 (45/92) ======================= q-point: (-0.11 -0.39 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( -11.659 0.000 -4.720) 12.578 2.084 ( -5.444 0.000 -10.186) 11.549 2.297 ( -4.691 0.000 0.437) 4.712 2.402 ( 0.556 0.000 5.987) 6.013 2.414 ( -0.556 0.000 1.960) 2.037 2.620 ( 2.030 -0.000 2.826) 3.479 2.801 ( 1.552 -0.000 1.898) 2.452 2.953 ( -1.209 0.000 2.072) 2.399 3.103 ( 1.338 -0.000 -2.186) 2.563 3.461 ( 7.313 -0.000 -3.451) 8.086 3.495 ( 4.325 -0.000 1.144) 4.474 3.787 ( 6.562 -0.000 -3.427) 7.403 3.907 ( -4.748 0.000 -3.831) 6.101 4.077 ( 0.832 -0.000 1.996) 2.162 4.336 ( 3.937 -0.000 0.366) 3.954 4.378 ( 1.863 -0.000 2.391) 3.031 4.671 ( -2.609 0.000 7.013) 7.482 4.773 ( -1.025 0.000 -3.860) 3.994 5.859 ( -2.457 -0.000 -48.237) 48.299 5.915 ( -1.292 0.000 47.844) 47.861 6.413 ( -0.159 0.000 0.774) 0.791 6.424 ( 0.138 -0.000 0.775) 0.787 10.477 ( 0.121 -0.000 -9.631) 9.632 10.497 ( 0.488 0.000 9.145) 9.158 11.626 ( -1.222 0.000 -1.539) 1.965 11.652 ( -0.515 0.000 1.998) 2.064 13.945 ( 0.716 0.000 11.356) 11.378 14.057 ( -3.762 0.000 5.162) 6.388 14.115 ( 1.468 -0.000 -10.056) 10.163 14.321 ( 7.558 -0.000 -4.081) 8.590 ======================= Grid point 54 (46/92) ======================= q-point: (-0.11 -0.14 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( -15.552 -8.733 -12.381) 21.713 1.662 ( -14.501 -9.786 -9.260) 19.794 2.255 ( 0.774 4.572 0.954) 4.734 2.443 ( 0.078 7.361 -2.520) 7.780 2.596 ( -3.064 4.494 -1.458) 5.631 2.641 ( -7.444 0.566 -12.188) 14.293 2.777 ( 0.820 2.337 2.879) 3.798 2.906 ( 8.879 0.616 -4.466) 9.958 3.154 ( 3.977 -8.323 -2.740) 9.623 3.227 ( 6.595 -3.821 0.290) 7.627 3.542 ( 1.465 3.530 -8.581) 9.394 3.616 ( -0.791 -2.377 -0.171) 2.511 3.833 ( -5.315 -0.693 -1.922) 5.694 4.040 ( 2.331 -2.411 -23.709) 23.945 4.293 ( 2.026 -1.028 2.904) 3.687 4.508 ( -0.482 2.105 10.696) 10.912 4.590 ( 1.866 0.024 8.365) 8.570 4.704 ( -0.539 1.939 0.546) 2.085 5.208 ( 0.008 2.933 15.919) 16.187 6.224 ( -1.320 -0.408 -8.937) 9.043 6.250 ( 1.038 0.696 -8.805) 8.893 7.649 ( -0.545 0.335 34.937) 34.943 9.975 ( 0.387 -0.865 -13.924) 13.956 10.759 ( 0.273 0.125 4.163) 4.174 11.467 ( -0.340 -0.019 -4.136) 4.150 11.600 ( -0.270 0.532 -2.384) 2.457 13.483 ( 13.402 5.052 -25.385) 29.147 13.976 ( -0.041 5.287 -6.593) 8.451 14.243 ( 0.738 -4.167 2.314) 4.823 14.395 ( -0.203 -1.811 7.286) 7.510 ======================= Grid point 55 (47/92) ======================= q-point: (-0.11 0.11 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -20.183 -5.959 -0.000) 21.044 1.430 ( -15.639 -14.205 -0.000) 21.127 1.946 ( -8.806 9.772 -0.000) 13.154 2.138 ( -9.925 -8.062 -0.000) 12.786 2.336 ( -0.910 4.257 -0.000) 4.353 2.614 ( 14.414 2.050 0.000) 14.559 2.634 ( 2.182 0.322 0.000) 2.205 2.709 ( 2.243 3.031 0.000) 3.770 3.269 ( 3.011 0.598 0.000) 3.070 3.376 ( -1.512 -3.951 0.000) 4.231 3.384 ( 5.438 -1.275 0.000) 5.586 3.588 ( -2.606 0.813 -0.000) 2.730 3.696 ( 7.334 -7.633 0.000) 10.586 4.052 ( -6.944 -8.956 -0.000) 11.333 4.328 ( 0.334 1.560 -0.000) 1.595 4.657 ( -4.188 2.306 -0.000) 4.781 4.798 ( 1.495 8.336 -0.000) 8.469 4.974 ( 7.971 6.717 0.000) 10.424 5.708 ( 0.633 0.859 0.000) 1.067 5.735 ( 0.106 1.831 -0.000) 1.834 5.913 ( -2.736 0.393 -0.000) 2.764 8.546 ( 0.169 -0.048 0.000) 0.176 9.556 ( 0.650 -0.831 0.000) 1.055 10.859 ( -0.158 0.016 -0.000) 0.158 11.372 ( -0.182 0.526 -0.000) 0.556 11.531 ( 0.170 0.676 -0.000) 0.697 12.299 ( -0.364 -0.423 -0.000) 0.558 13.767 ( -2.498 0.934 -0.000) 2.667 14.352 ( 4.521 -1.717 0.000) 4.836 14.607 ( -0.142 -2.439 0.000) 2.443 ======================= Grid point 56 (48/92) ======================= q-point: (-0.11 0.36 -0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( -11.243 -1.587 6.680) 13.173 2.008 ( -1.268 2.244 8.747) 9.119 2.101 ( -5.676 -5.424 3.755) 8.702 2.321 ( -1.711 1.424 0.685) 2.329 2.437 ( -3.789 1.371 3.933) 5.630 2.556 ( 0.604 4.409 3.682) 5.776 2.786 ( 2.728 -4.840 -1.695) 5.809 2.916 ( 5.001 0.801 8.314) 9.735 3.199 ( 0.938 1.202 -2.566) 2.985 3.281 ( 3.839 -1.142 7.456) 8.464 3.620 ( 2.290 -3.742 -1.438) 4.617 3.798 ( 3.184 -6.397 2.242) 7.490 3.967 ( 1.658 -1.777 19.533) 19.683 4.131 ( -0.919 3.709 -3.901) 5.460 4.269 ( -3.942 -6.672 0.946) 7.807 4.384 ( 5.308 8.056 -3.043) 10.116 4.505 ( 1.388 1.520 -5.921) 6.269 4.602 ( -4.896 2.385 -2.271) 5.900 5.132 ( -0.916 0.310 -13.377) 13.412 6.192 ( -0.223 1.125 9.572) 9.640 6.228 ( -1.009 0.743 8.652) 8.742 7.633 ( -0.976 0.342 -35.631) 35.646 10.012 ( 1.051 -0.639 13.560) 13.616 10.750 ( 0.027 0.265 -4.327) 4.335 11.466 ( -0.327 0.062 4.739) 4.751 11.573 ( -0.855 0.542 2.539) 2.734 13.208 ( 4.276 5.481 27.703) 28.562 13.887 ( -3.420 0.182 4.554) 5.698 14.349 ( 2.784 -1.289 -1.620) 3.469 14.498 ( 2.466 -2.282 -6.359) 7.192 ======================= Grid point 57 (49/92) ======================= q-point: (-0.12 0.49 -0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -5.217 3.765 9.175) 11.206 2.050 ( -4.503 -2.944 1.566) 5.604 2.179 ( 1.420 -0.434 5.754) 5.942 2.330 ( -0.914 1.598 2.691) 3.260 2.381 ( -2.250 1.402 -1.978) 3.308 2.565 ( -1.994 2.236 2.971) 4.219 2.800 ( 5.353 -6.449 -4.083) 9.323 2.979 ( 0.922 -1.971 -4.086) 4.629 3.164 ( -4.262 1.252 -0.688) 4.495 3.501 ( 0.854 -2.190 1.299) 2.685 3.646 ( 7.621 -0.126 -0.218) 7.625 3.838 ( 1.299 -7.673 -2.171) 8.080 3.992 ( 0.826 6.818 -4.141) 8.019 4.180 ( 0.599 -7.601 3.395) 8.346 4.304 ( 0.081 9.945 -2.019) 10.148 4.489 ( 2.197 1.341 -0.607) 2.645 4.524 ( -1.774 1.241 2.572) 3.362 4.846 ( -0.537 -2.062 6.278) 6.630 4.912 ( -1.495 -0.497 27.627) 27.672 6.349 ( -0.074 0.572 5.565) 5.595 6.358 ( -0.402 0.854 5.360) 5.442 6.784 ( -1.224 0.826 -43.975) 44.000 10.289 ( 0.436 -0.589 11.642) 11.665 10.644 ( 0.095 0.337 -6.320) 6.330 11.562 ( -0.420 -0.316 4.833) 4.861 11.601 ( -0.853 0.669 1.733) 2.044 13.770 ( 3.835 6.446 16.291) 17.935 13.898 ( -3.249 1.688 4.526) 5.822 14.284 ( 0.348 -1.602 -7.286) 7.468 14.475 ( 3.790 -4.191 -2.729) 6.274 ======================= Grid point 58 (50/92) ======================= q-point: (-0.12 -0.26 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -11.612 0.000 -18.896) 22.179 1.623 ( -8.392 0.000 -18.450) 20.269 2.217 ( -2.474 0.000 0.744) 2.584 2.471 ( -0.940 0.000 5.655) 5.733 2.573 ( 2.950 -0.000 5.212) 5.989 2.748 ( 1.499 -0.000 1.056) 1.833 2.899 ( -1.607 0.000 -9.202) 9.342 3.007 ( -2.027 0.000 4.715) 5.132 3.025 ( 6.756 -0.000 6.287) 9.229 3.441 ( -1.455 0.000 -4.689) 4.910 3.610 ( 3.209 -0.000 -3.584) 4.810 3.685 ( -1.065 0.000 -6.313) 6.402 3.919 ( 6.102 -0.000 -2.827) 6.725 4.148 ( 0.108 0.000 4.569) 4.570 4.431 ( 0.229 0.000 2.932) 2.941 4.456 ( 0.165 0.000 2.927) 2.932 4.710 ( -0.688 0.000 0.559) 0.886 4.795 ( 2.446 -0.000 -23.917) 24.042 4.925 ( -3.296 0.000 -5.191) 6.149 6.349 ( -0.815 0.000 -5.794) 5.851 6.407 ( 0.525 -0.000 -3.675) 3.712 6.831 ( -0.976 0.000 43.208) 43.219 10.253 ( 0.393 -0.000 -12.564) 12.570 10.660 ( 0.168 0.000 6.326) 6.328 11.543 ( -0.631 0.000 -4.034) 4.083 11.641 ( -0.512 0.000 -1.576) 1.657 13.933 ( 0.334 -0.000 -8.833) 8.839 14.051 ( -1.914 0.000 5.287) 5.623 14.207 ( 0.418 0.000 8.310) 8.320 14.416 ( 9.430 -0.000 -4.428) 10.418 ======================= Grid point 60 (51/92) ======================= q-point: (-0.12 0.24 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -11.671 -10.693 10.633) 19.069 1.460 ( -8.794 -11.317 31.717) 34.804 1.864 ( -9.411 -16.416 12.315) 22.577 2.015 ( -2.585 10.716 4.593) 11.942 2.381 ( 0.455 -0.517 2.274) 2.376 2.651 ( 0.513 5.586 0.610) 5.642 2.673 ( 0.151 3.320 -5.082) 6.072 2.981 ( 9.465 3.810 4.962) 11.346 3.259 ( -1.780 -1.972 -0.928) 2.814 3.365 ( 1.201 4.513 -5.972) 7.581 3.498 ( 3.571 -8.578 8.197) 12.390 3.616 ( 0.267 1.568 4.958) 5.207 3.766 ( -1.701 -9.640 1.986) 9.988 3.993 ( 1.000 -8.589 1.096) 8.717 4.337 ( 1.554 5.387 -1.725) 5.866 4.531 ( -4.778 0.794 -1.004) 4.947 4.669 ( -3.048 2.506 -7.167) 8.182 4.923 ( 5.833 5.855 -16.871) 18.786 5.445 ( -0.233 2.872 -14.286) 14.574 5.996 ( -0.224 1.823 11.442) 11.589 6.026 ( -0.330 1.074 11.338) 11.394 8.254 ( -0.476 0.322 -24.422) 24.429 9.729 ( 0.321 -1.280 12.609) 12.678 10.827 ( 0.015 0.155 -2.459) 2.464 11.394 ( -0.094 0.545 2.263) 2.330 11.544 ( -0.116 1.045 0.923) 1.399 12.842 ( 7.270 13.206 40.055) 42.797 13.742 ( -3.266 0.402 3.499) 4.803 14.434 ( 4.725 -2.117 -2.840) 5.906 14.560 ( -0.422 -3.121 -3.572) 4.763 ======================= Grid point 61 (52/92) ======================= q-point: (-0.12 0.38 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -0.000 -7.092 17.614) 18.988 1.676 ( -0.000 -24.694 5.521) 25.303 2.188 ( 0.000 13.793 10.256) 17.188 2.199 ( 0.000 1.197 9.866) 9.938 2.518 ( -0.000 -7.906 17.127) 18.864 2.523 ( 0.000 4.114 -7.225) 8.314 2.632 ( 0.000 1.841 -1.786) 2.564 3.094 ( 0.000 4.170 -5.888) 7.215 3.264 ( 0.000 5.474 -3.093) 6.287 3.331 ( -0.000 -3.507 9.138) 9.787 3.689 ( -0.000 -7.995 2.761) 8.459 3.718 ( 0.000 2.922 4.086) 5.024 3.833 ( -0.000 -13.725 6.655) 15.253 4.159 ( 0.000 0.127 17.092) 17.092 4.282 ( 0.000 8.190 -5.045) 9.619 4.478 ( -0.000 -4.213 -0.403) 4.232 4.500 ( 0.000 2.580 -3.256) 4.154 4.698 ( 0.000 5.254 -9.876) 11.187 5.137 ( 0.000 1.721 -14.695) 14.795 6.210 ( 0.000 -0.280 8.346) 8.350 6.226 ( 0.000 2.144 9.631) 9.866 7.618 ( -0.000 0.757 -36.126) 36.134 10.012 ( -0.000 -1.241 13.770) 13.826 10.760 ( 0.000 0.420 -4.180) 4.201 11.458 ( 0.000 -0.004 4.014) 4.014 11.569 ( 0.000 1.048 1.876) 2.148 13.662 ( 0.000 19.294 25.195) 31.734 13.782 ( 0.000 -0.079 4.532) 4.533 14.391 ( -0.000 -1.816 -5.861) 6.135 14.476 ( -0.000 -4.561 -3.743) 5.901 ======================= Grid point 62 (53/92) ======================= q-point: (-0.12 -0.37 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 0.000 13.880 -5.795) 15.041 1.900 ( 0.000 1.394 -11.831) 11.913 2.220 ( -0.000 -0.149 -2.456) 2.461 2.341 ( -0.000 -3.593 2.827) 4.572 2.436 ( 0.000 0.275 6.821) 6.826 2.686 ( 0.000 0.769 10.498) 10.526 2.834 ( -0.000 -13.395 -8.067) 15.637 2.872 ( -0.000 -3.491 0.774) 3.576 3.106 ( 0.000 8.934 3.651) 9.651 3.441 ( -0.000 -4.137 -3.730) 5.571 3.750 ( 0.000 0.921 -1.833) 2.051 3.842 ( -0.000 -1.673 -0.606) 1.779 3.923 ( 0.000 2.863 -3.922) 4.856 4.262 ( -0.000 -8.901 2.908) 9.364 4.282 ( 0.000 11.995 0.388) 12.002 4.519 ( 0.000 2.725 0.158) 2.729 4.625 ( 0.000 -0.058 9.023) 9.023 4.678 ( -0.000 -3.798 -5.177) 6.421 5.802 ( -0.000 0.568 -48.504) 48.508 5.854 ( 0.000 -1.635 48.158) 48.186 6.413 ( 0.000 0.664 -0.382) 0.766 6.429 ( 0.000 0.117 1.821) 1.825 10.487 ( -0.000 0.384 -9.288) 9.296 10.503 ( 0.000 -0.305 8.914) 8.919 11.599 ( 0.000 0.593 -1.333) 1.459 11.628 ( -0.000 -0.616 1.793) 1.895 13.939 ( 0.000 1.852 4.855) 5.196 14.023 ( -0.000 -1.228 0.365) 1.281 14.167 ( 0.000 5.841 0.276) 5.847 14.482 ( -0.000 -6.598 -1.900) 6.866 ======================= Grid point 63 (54/92) ======================= q-point: (-0.12 -0.12 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( -0.000 -0.000 -22.487) 22.487 1.060 ( -0.000 -0.000 -24.221) 24.221 2.260 ( 0.000 0.000 5.520) 5.520 2.347 ( -0.000 -0.000 -39.287) 39.287 2.604 ( 0.000 0.000 8.258) 8.258 2.652 ( -0.000 -0.000 -5.132) 5.132 2.790 ( 0.000 0.000 5.165) 5.165 3.198 ( 0.000 0.000 10.587) 10.587 3.209 ( -0.000 -0.000 -0.827) 0.827 3.263 ( -0.000 -0.000 -6.211) 6.211 3.499 ( -0.000 -0.000 -10.057) 10.057 3.537 ( -0.000 -0.000 -2.255) 2.255 3.933 ( -0.000 -0.000 -3.509) 3.509 4.195 ( -0.000 -0.000 -20.189) 20.189 4.249 ( 0.000 0.000 4.001) 4.001 4.489 ( 0.000 0.000 5.178) 5.178 4.508 ( 0.000 0.000 2.168) 2.168 4.777 ( 0.000 0.000 5.007) 5.007 5.184 ( 0.000 0.000 15.804) 15.804 6.165 ( -0.000 -0.000 -10.186) 10.186 6.280 ( -0.000 -0.000 -9.025) 9.025 7.636 ( 0.000 0.000 35.655) 35.655 9.982 ( -0.000 -0.000 -14.097) 14.097 10.769 ( 0.000 0.000 4.113) 4.113 11.456 ( -0.000 -0.000 -3.479) 3.479 11.594 ( -0.000 -0.000 -1.858) 1.858 13.782 ( -0.000 -0.000 -6.600) 6.600 14.138 ( 0.000 0.000 4.488) 4.488 14.361 ( 0.000 0.000 6.545) 6.545 14.479 ( -0.000 -0.000 -2.674) 2.674 ======================= Grid point 64 (55/92) ======================= q-point: (-0.12 0.13 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( -0.000 -15.365 0.000) 15.365 0.434 ( -0.000 -21.444 0.000) 21.444 0.935 ( -0.000 -46.996 0.000) 46.996 2.274 ( 0.000 20.003 -0.000) 20.003 2.430 ( 0.000 5.189 -0.000) 5.189 2.826 ( 0.000 7.970 -0.000) 7.970 2.864 ( 0.000 4.063 -0.000) 4.063 3.069 ( -0.000 -3.617 0.000) 3.617 3.184 ( 0.000 2.413 -0.000) 2.413 3.282 ( -0.000 -17.512 0.000) 17.512 3.295 ( -0.000 -8.634 0.000) 8.634 3.486 ( -0.000 -2.043 0.000) 2.043 3.719 ( 0.000 9.441 -0.000) 9.441 3.874 ( -0.000 -5.323 0.000) 5.323 4.382 ( -0.000 -5.845 0.000) 5.845 4.512 ( 0.000 4.895 -0.000) 4.895 4.741 ( 0.000 1.363 -0.000) 1.363 5.533 ( 0.000 7.564 -0.000) 7.564 5.763 ( 0.000 1.731 -0.000) 1.731 5.793 ( 0.000 2.117 -0.000) 2.117 5.840 ( 0.000 0.391 -0.000) 0.391 8.529 ( 0.000 0.199 -0.000) 0.199 9.551 ( -0.000 -0.939 0.000) 0.939 10.853 ( -0.000 -0.045 0.000) 0.045 11.382 ( 0.000 0.613 -0.000) 0.613 11.555 ( 0.000 0.772 -0.000) 0.772 12.276 ( -0.000 -0.509 0.000) 0.509 13.635 ( -0.000 -1.194 0.000) 1.194 14.532 ( -0.000 -1.586 0.000) 1.586 14.554 ( -0.000 -0.222 0.000) 0.222 ======================= Grid point 69 (56/92) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 22.464 -0.000 -0.000) 22.464 1.071 ( 23.573 -0.000 -0.000) 23.573 1.721 ( 36.003 -0.000 -0.000) 36.003 2.429 ( -2.601 0.000 0.000) 2.601 2.548 ( -4.193 0.000 0.000) 4.193 2.675 ( -13.198 0.000 0.000) 13.198 2.735 ( -7.314 0.000 0.000) 7.314 2.835 ( -5.579 0.000 0.000) 5.579 2.971 ( -1.998 0.000 0.000) 1.998 3.229 ( 2.207 -0.000 -0.000) 2.207 3.281 ( 3.100 -0.000 -0.000) 3.100 3.600 ( 3.107 -0.000 -0.000) 3.107 3.710 ( -2.766 0.000 0.000) 2.766 3.830 ( 4.102 -0.000 -0.000) 4.102 4.441 ( -3.872 0.000 0.000) 3.872 4.710 ( -1.120 0.000 0.000) 1.120 4.923 ( -0.299 0.000 0.000) 0.299 5.121 ( -7.293 0.000 0.000) 7.293 5.782 ( -2.799 0.000 0.000) 2.799 5.786 ( -1.241 0.000 0.000) 1.241 5.916 ( 2.408 -0.000 -0.000) 2.408 8.518 ( -0.270 0.000 0.000) 0.270 9.536 ( -0.098 0.000 0.000) 0.098 10.858 ( 0.142 -0.000 -0.000) 0.142 11.387 ( -0.126 0.000 0.000) 0.126 11.546 ( -0.686 0.000 0.000) 0.686 12.289 ( 0.672 -0.000 -0.000) 0.672 13.865 ( -0.740 0.000 0.000) 0.740 14.212 ( -0.197 0.000 0.000) 0.197 14.558 ( 1.859 -0.000 -0.000) 1.859 ======================= Grid point 71 (57/92) ======================= q-point: (-0.14 -0.36 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 7.246 -4.071 -5.903) 10.194 2.059 ( 7.246 4.071 5.903) 10.194 2.278 ( 0.769 -4.029 -4.384) 6.003 2.278 ( 0.769 4.029 4.384) 6.003 2.512 ( 0.841 -3.814 -4.746) 6.146 2.512 ( 0.841 3.814 4.746) 6.146 2.803 ( -0.739 -3.788 -6.909) 7.914 2.803 ( -0.739 3.788 6.909) 7.914 3.320 ( -3.383 -5.103 -3.527) 7.066 3.320 ( -3.383 5.103 3.527) 7.066 3.599 ( -2.301 -5.713 -2.380) 6.603 3.599 ( -2.301 5.713 2.380) 6.603 4.046 ( -0.344 -8.705 2.977) 9.206 4.046 ( -0.344 8.705 -2.977) 9.206 4.367 ( -5.272 -5.477 0.230) 7.605 4.367 ( -5.272 5.477 -0.230) 7.605 4.716 ( 3.077 -1.715 -5.269) 6.338 4.716 ( 3.077 1.715 5.269) 6.338 5.881 ( 2.048 1.108 -48.159) 48.216 5.881 ( 2.048 -1.108 48.159) 48.216 6.425 ( -0.117 -0.243 0.038) 0.272 6.425 ( -0.117 0.243 -0.038) 0.272 10.487 ( -0.328 0.400 -9.406) 9.420 10.487 ( -0.328 -0.400 9.406) 9.420 11.639 ( 0.882 0.541 -1.773) 2.053 11.639 ( 0.882 -0.541 1.773) 2.053 14.024 ( 0.174 -2.283 -6.399) 6.796 14.024 ( 0.174 2.283 6.399) 6.796 14.193 ( -3.160 -4.573 -3.423) 6.529 14.193 ( -3.160 4.573 3.423) 6.529 ======================= Grid point 75 (58/92) ======================= q-point: (-0.15 0.28 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 19.169 -0.000 6.516) 20.247 1.790 ( 18.969 -0.000 10.348) 21.608 2.278 ( -6.196 0.000 12.469) 13.924 2.313 ( -3.102 0.000 -1.980) 3.680 2.464 ( -1.161 0.000 2.724) 2.961 2.574 ( -13.667 0.000 6.490) 15.130 2.641 ( -2.544 0.000 11.329) 11.611 2.806 ( -1.767 0.000 2.586) 3.132 2.897 ( 4.086 -0.000 0.181) 4.090 3.143 ( 4.005 -0.000 -8.205) 9.130 3.478 ( 2.833 -0.000 5.858) 6.507 3.634 ( 0.989 -0.000 2.180) 2.393 3.731 ( 2.287 -0.000 1.619) 2.802 3.947 ( 5.844 -0.000 -0.160) 5.847 4.330 ( -1.937 0.000 -4.240) 4.662 4.628 ( -5.785 0.000 -0.909) 5.856 4.764 ( -4.192 0.000 -12.175) 12.877 4.817 ( 0.559 -0.000 -9.052) 9.069 5.515 ( -3.421 0.000 -12.798) 13.247 5.998 ( -1.793 0.000 12.539) 12.667 6.057 ( 0.913 0.000 8.598) 8.646 8.257 ( 0.100 -0.000 -22.921) 22.921 9.690 ( 0.595 0.000 12.300) 12.314 10.826 ( -0.059 -0.000 -2.804) 2.805 11.403 ( -0.207 0.000 2.151) 2.161 11.554 ( -0.732 0.000 1.866) 2.005 12.651 ( -5.761 0.000 28.877) 29.446 13.890 ( -1.348 0.000 4.243) 4.452 14.228 ( 1.633 -0.000 0.473) 1.700 14.548 ( 2.142 -0.000 -4.982) 5.423 ======================= Grid point 77 (59/92) ======================= q-point: (-0.15 -0.22 0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 4.596 1.949 -11.715) 12.735 2.129 ( -0.051 -0.053 -4.665) 4.665 2.256 ( 3.439 0.615 -7.845) 8.588 2.372 ( 0.539 1.548 5.614) 5.849 2.549 ( 3.067 -1.660 3.467) 4.918 2.692 ( 3.693 -3.445 4.207) 6.573 2.706 ( 1.845 -0.500 -3.666) 4.134 2.828 ( -6.680 1.519 0.604) 6.878 3.066 ( -7.368 -1.524 -2.469) 7.919 3.315 ( -1.630 2.821 2.015) 3.831 3.538 ( -0.406 -1.450 -3.006) 3.362 3.656 ( 0.827 1.917 1.677) 2.678 4.083 ( 4.979 7.592 3.208) 9.629 4.180 ( 2.898 -5.900 6.410) 9.181 4.257 ( -6.547 -3.979 2.633) 8.101 4.297 ( -4.367 1.722 2.805) 5.469 4.716 ( 1.956 -0.721 -1.103) 2.358 4.881 ( 3.015 3.791 -17.634) 18.288 4.934 ( -1.760 -3.048 -20.215) 20.519 6.362 ( -0.231 -0.373 -5.159) 5.177 6.384 ( 0.271 -0.066 -4.238) 4.247 6.854 ( 0.611 -0.334 42.727) 42.732 10.254 ( -0.264 0.291 -12.415) 12.421 10.644 ( -0.104 -0.120 6.434) 6.436 11.577 ( 0.281 0.102 -5.038) 5.047 11.650 ( 0.394 -0.248 -1.938) 1.993 13.691 ( -2.982 -2.193 -18.935) 19.294 14.058 ( 1.476 -0.924 -4.956) 5.253 14.230 ( -0.486 1.840 8.189) 8.407 14.252 ( -1.083 0.660 4.661) 4.831 ======================= Grid point 79 (60/92) ======================= q-point: (-0.16 0.16 -0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( -8.396 -2.027 -0.000) 8.637 1.806 ( 7.806 4.774 0.000) 9.150 1.976 ( -13.087 -12.080 -0.000) 17.810 2.304 ( 3.403 1.351 0.000) 3.662 2.320 ( 1.926 1.158 0.000) 2.247 2.341 ( -11.593 6.292 -0.000) 13.191 2.537 ( 1.172 3.094 -0.000) 3.308 2.745 ( 3.396 -3.691 0.000) 5.016 3.102 ( 3.681 5.257 0.000) 6.417 3.362 ( 4.912 -3.147 0.000) 5.834 3.421 ( 2.550 -1.389 0.000) 2.904 3.622 ( -2.063 0.476 -0.000) 2.117 3.711 ( 8.185 -10.892 0.000) 13.624 4.171 ( 3.141 3.876 0.000) 4.989 4.403 ( 5.951 7.587 0.000) 9.643 4.480 ( -8.873 -2.827 -0.000) 9.313 4.724 ( -5.909 -0.509 -0.000) 5.931 4.923 ( -1.789 0.732 -0.000) 1.933 5.699 ( -0.326 -0.288 -0.000) 0.435 5.725 ( -1.071 0.192 -0.000) 1.088 5.951 ( -1.401 0.357 -0.000) 1.446 8.535 ( 0.464 0.423 0.000) 0.628 9.551 ( 0.782 -0.215 0.000) 0.811 10.860 ( -0.086 0.104 -0.000) 0.135 11.373 ( -0.397 0.036 -0.000) 0.399 11.523 ( -0.307 0.280 -0.000) 0.416 12.308 ( 0.081 -0.120 0.000) 0.145 13.804 ( -1.516 -0.498 -0.000) 1.596 14.281 ( 2.769 0.919 0.000) 2.917 14.631 ( 1.327 -1.163 0.000) 1.765 ======================= Grid point 81 (61/92) ======================= q-point: (-0.16 0.41 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( -6.539 0.000 -2.213) 6.903 1.945 ( 6.731 -0.000 7.358) 9.972 2.290 ( -2.183 0.000 2.363) 3.217 2.327 ( -3.626 0.000 6.389) 7.347 2.479 ( -4.115 0.000 6.767) 7.920 2.565 ( -5.658 0.000 -2.449) 6.166 2.816 ( -0.576 0.000 1.901) 1.987 2.825 ( 0.747 0.000 14.273) 14.293 3.082 ( 5.659 -0.000 -7.782) 9.622 3.201 ( 7.732 -0.000 5.613) 9.555 3.604 ( 2.439 -0.000 0.326) 2.460 3.776 ( 5.129 -0.000 -0.843) 5.198 3.988 ( 0.108 0.000 25.337) 25.337 4.027 ( 3.038 -0.000 -1.528) 3.400 4.236 ( 1.725 -0.000 -0.362) 1.762 4.441 ( -2.649 0.000 -6.150) 6.697 4.495 ( -3.059 0.000 -6.926) 7.572 4.662 ( -3.818 0.000 -2.216) 4.415 5.166 ( -2.136 0.000 -13.786) 13.951 6.193 ( -1.028 0.000 9.498) 9.554 6.242 ( -0.704 0.000 8.367) 8.396 7.649 ( -0.727 -0.000 -34.935) 34.942 9.990 ( 1.324 0.000 13.802) 13.865 10.749 ( -0.173 -0.000 -4.353) 4.356 11.471 ( -0.192 0.000 4.768) 4.772 11.588 ( -0.899 0.000 2.890) 3.026 13.142 ( -2.154 0.000 27.003) 27.089 13.955 ( -2.763 0.000 5.301) 5.978 14.290 ( 3.317 -0.000 -0.142) 3.320 14.461 ( 2.847 -0.000 -8.025) 8.516 ======================= Grid point 85 (62/92) ======================= q-point: (-0.17 0.29 -0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( -16.709 -4.874 5.943) 18.392 1.809 ( -7.545 1.007 10.859) 13.261 1.943 ( -9.409 -4.849 18.788) 21.564 2.187 ( -6.691 2.268 3.504) 7.886 2.366 ( 2.936 0.927 3.135) 4.394 2.466 ( 5.883 5.104 -0.125) 7.790 2.704 ( 8.015 3.009 6.175) 10.556 2.792 ( 1.202 -5.512 1.010) 5.732 3.185 ( 2.361 0.258 -0.025) 2.375 3.341 ( 2.667 -1.139 -6.150) 6.800 3.564 ( 2.920 -4.586 6.500) 8.474 3.617 ( -1.966 0.516 4.891) 5.296 3.883 ( 7.705 -10.713 -1.218) 13.252 4.170 ( -1.789 0.127 -0.292) 1.817 4.302 ( -5.315 -3.417 -2.020) 6.633 4.497 ( 6.057 11.137 -5.563) 13.844 4.595 ( -2.327 2.991 -2.762) 4.689 4.750 ( -1.920 1.389 -10.241) 10.512 5.418 ( -0.857 0.610 -14.026) 14.065 5.968 ( -0.229 1.312 12.157) 12.230 6.029 ( -1.774 0.701 9.841) 10.024 8.258 ( -0.336 0.213 -24.333) 24.337 9.733 ( 1.069 -0.535 12.781) 12.836 10.824 ( -0.066 0.143 -2.880) 2.884 11.390 ( -0.351 0.282 2.534) 2.573 11.532 ( -0.367 0.569 1.356) 1.516 12.617 ( 2.119 2.748 26.455) 26.682 13.801 ( -2.613 -0.181 3.409) 4.300 14.364 ( 4.391 -0.396 -0.159) 4.411 14.608 ( 0.923 -2.001 -3.996) 4.563 ======================= Grid point 86 (63/92) ======================= q-point: ( 0.83 -0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( -8.098 0.000 6.565) 10.425 2.146 ( -0.495 0.000 4.278) 4.307 2.278 ( -6.824 0.000 6.108) 9.159 2.286 ( -1.615 0.000 0.609) 1.726 2.412 ( -2.159 0.000 -2.132) 3.034 2.575 ( -1.227 0.000 2.161) 2.485 2.850 ( -1.101 0.000 -4.611) 4.740 2.922 ( 3.347 -0.000 1.112) 3.527 3.119 ( 7.562 -0.000 -0.962) 7.623 3.457 ( 5.033 -0.000 4.126) 6.508 3.557 ( 1.908 -0.000 -6.380) 6.659 3.859 ( 7.703 -0.000 -3.677) 8.536 4.002 ( -5.576 0.000 -4.390) 7.097 4.053 ( 1.652 -0.000 0.261) 1.673 4.357 ( 0.450 -0.000 -0.463) 0.645 4.368 ( 3.276 -0.000 -3.141) 4.539 4.571 ( -4.464 0.000 2.791) 5.264 4.901 ( -0.563 -0.000 -8.208) 8.227 4.929 ( -1.101 0.000 45.601) 45.615 6.343 ( -0.055 0.000 5.892) 5.893 6.362 ( -0.777 0.000 5.030) 5.089 6.811 ( -1.874 -0.000 -43.601) 43.642 10.280 ( 0.888 0.000 11.822) 11.855 10.639 ( 0.016 -0.000 -6.367) 6.367 11.574 ( -0.409 0.000 5.169) 5.185 11.619 ( -1.291 0.000 1.919) 2.313 13.634 ( 2.507 -0.000 19.152) 19.316 13.970 ( -4.438 0.000 3.861) 5.883 14.293 ( 0.679 -0.000 -6.432) 6.468 14.401 ( 6.432 -0.000 -4.577) 7.894 ======================= Grid point 88 (64/92) ======================= q-point: (-0.18 -0.32 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -8.290 0.000 -8.731) 12.040 1.949 ( -5.940 0.000 -11.990) 13.380 2.237 ( -1.434 0.000 -2.286) 2.699 2.394 ( -1.099 0.000 2.076) 2.349 2.426 ( 1.371 -0.000 8.584) 8.693 2.652 ( 0.730 0.000 7.164) 7.201 2.872 ( 4.464 -0.000 6.085) 7.547 2.958 ( 1.242 -0.000 -1.033) 1.616 3.066 ( -3.011 0.000 -7.277) 7.876 3.511 ( -2.712 0.000 -1.941) 3.335 3.645 ( 7.746 -0.000 -0.064) 7.747 3.799 ( -0.059 -0.000 -4.820) 4.820 3.975 ( 6.116 -0.000 -2.616) 6.652 4.077 ( -1.029 0.000 1.946) 2.201 4.395 ( 0.096 0.000 3.004) 3.006 4.413 ( 2.874 -0.000 -0.672) 2.951 4.634 ( -0.940 0.000 8.955) 9.005 4.740 ( -1.753 0.000 -3.849) 4.229 5.815 ( -1.605 -0.000 -48.477) 48.503 5.886 ( -1.222 0.000 47.983) 47.998 6.409 ( -0.246 0.000 0.242) 0.345 6.426 ( 0.049 0.000 1.693) 1.693 10.480 ( 0.186 -0.000 -9.452) 9.454 10.504 ( 0.225 0.000 8.906) 8.909 11.602 ( -0.889 0.000 -1.315) 1.588 11.641 ( -0.515 0.000 1.925) 1.992 13.943 ( -1.556 0.000 5.491) 5.707 14.017 ( 0.448 0.000 10.174) 10.184 14.120 ( -0.367 -0.000 -9.302) 9.310 14.479 ( 6.332 -0.000 -2.138) 6.683 ======================= Grid point 90 (65/92) ======================= q-point: (-0.18 0.18 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( -17.756 -9.346 -0.000) 20.065 1.054 ( -18.758 -13.831 -0.000) 23.306 1.784 ( -3.126 -13.985 0.000) 14.330 1.990 ( -6.377 -0.687 -0.000) 6.414 2.318 ( -0.726 6.077 -0.000) 6.120 2.669 ( 1.798 2.050 0.000) 2.727 2.741 ( 0.692 6.508 -0.000) 6.545 2.901 ( 12.733 1.089 0.000) 12.780 3.305 ( -5.700 -3.090 -0.000) 6.484 3.363 ( 5.456 -5.050 0.000) 7.435 3.472 ( 1.881 4.724 0.000) 5.085 3.542 ( -1.376 -0.845 -0.000) 1.615 3.740 ( -3.573 -10.021 0.000) 10.639 3.990 ( 1.774 -10.101 0.000) 10.255 4.353 ( 1.565 5.019 -0.000) 5.258 4.542 ( -5.595 1.416 -0.000) 5.772 4.754 ( -3.465 3.397 -0.000) 4.853 5.199 ( 10.364 11.903 0.000) 15.783 5.719 ( 0.367 1.558 -0.000) 1.601 5.738 ( 0.181 2.667 -0.000) 2.673 5.857 ( -2.297 0.548 -0.000) 2.361 8.539 ( -0.876 0.410 -0.000) 0.967 9.569 ( 0.507 -1.199 0.000) 1.302 10.856 ( -0.117 -0.034 -0.000) 0.122 11.369 ( -0.147 0.765 -0.000) 0.779 11.534 ( 0.142 0.992 -0.000) 1.002 12.292 ( -0.296 -0.626 -0.000) 0.692 13.704 ( -3.108 -0.142 -0.000) 3.112 14.465 ( 5.830 -1.411 0.000) 5.998 14.599 ( -0.666 -2.781 0.000) 2.860 ======================= Grid point 91 (66/92) ======================= q-point: (-0.18 0.43 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( -6.400 -2.304 11.065) 12.989 1.968 ( -1.345 -0.995 9.311) 9.460 2.020 ( -2.430 -0.133 4.411) 5.038 2.244 ( -4.618 -0.181 10.488) 11.461 2.418 ( 1.032 3.597 -2.305) 4.395 2.531 ( -2.190 4.419 1.822) 5.258 2.865 ( 3.856 -13.681 0.284) 14.217 2.993 ( 1.875 1.080 3.844) 4.411 3.183 ( -0.967 1.040 -1.946) 2.409 3.362 ( 2.485 -0.349 7.997) 8.382 3.663 ( 1.966 -1.371 0.669) 2.488 3.827 ( 0.252 -5.213 8.749) 10.188 4.022 ( 2.983 -2.316 5.327) 6.530 4.110 ( -1.167 1.623 -1.435) 2.461 4.215 ( -1.565 -3.766 4.990) 6.445 4.458 ( 0.547 6.549 -3.954) 7.669 4.505 ( -0.957 1.698 -0.553) 2.026 4.560 ( 1.691 2.906 -6.774) 7.562 5.117 ( -0.510 0.721 -13.523) 13.552 6.188 ( -0.107 1.124 9.805) 9.870 6.210 ( -0.766 1.287 8.934) 9.059 7.613 ( -0.772 0.486 -36.239) 36.250 10.029 ( 0.535 -0.851 13.504) 13.541 10.751 ( 0.070 0.346 -4.273) 4.288 11.460 ( -0.241 0.059 4.621) 4.628 11.557 ( -0.599 0.716 2.094) 2.293 13.309 ( 4.478 9.029 28.390) 30.126 13.818 ( -2.862 0.186 3.737) 4.711 14.405 ( 2.290 -1.892 -4.208) 5.151 14.540 ( 1.392 -2.870 -3.652) 4.849 ======================= Grid point 92 (67/92) ======================= q-point: (-0.19 0.56 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 0.000 4.186 8.848) 9.788 2.002 ( -0.000 -2.435 1.091) 2.669 2.201 ( 0.000 1.158 6.429) 6.532 2.311 ( -0.000 -3.105 1.128) 3.303 2.360 ( 0.000 3.976 -0.761) 4.048 2.541 ( 0.000 1.871 3.286) 3.782 2.900 ( 0.000 2.104 -4.444) 4.917 2.961 ( -0.000 -16.529 -2.884) 16.778 3.098 ( 0.000 5.100 -2.175) 5.545 3.506 ( -0.000 -1.758 -0.608) 1.860 3.750 ( 0.000 0.451 1.677) 1.736 3.846 ( -0.000 -5.795 -1.142) 5.906 4.001 ( 0.000 6.434 -3.611) 7.378 4.185 ( -0.000 -9.931 4.614) 10.951 4.292 ( 0.000 11.726 -1.116) 11.779 4.511 ( 0.000 1.310 0.321) 1.349 4.515 ( 0.000 1.227 1.299) 1.787 4.853 ( -0.000 -0.696 -11.091) 11.112 4.882 ( 0.000 -1.847 43.436) 43.475 6.349 ( 0.000 0.604 5.750) 5.781 6.352 ( 0.000 0.867 5.347) 5.417 6.771 ( -0.000 0.879 -44.174) 44.182 10.293 ( 0.000 -0.584 11.542) 11.557 10.645 ( -0.000 0.352 -6.299) 6.309 11.557 ( 0.000 -0.362 4.719) 4.733 11.592 ( 0.000 0.726 1.664) 1.816 13.823 ( 0.000 7.879 16.332) 18.133 13.853 ( 0.000 0.963 3.572) 3.700 14.288 ( -0.000 -1.265 -7.774) 7.877 14.517 ( -0.000 -4.712 -1.657) 4.995 ======================= Grid point 93 (68/92) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -0.000 -0.000 -21.296) 21.296 1.525 ( -0.000 -0.000 -20.695) 20.695 2.190 ( 0.000 0.000 0.961) 0.961 2.461 ( 0.000 0.000 5.512) 5.512 2.609 ( 0.000 0.000 6.339) 6.339 2.760 ( -0.000 -0.000 -3.371) 3.371 2.881 ( -0.000 -0.000 -9.165) 9.165 2.984 ( 0.000 0.000 8.033) 8.033 3.130 ( 0.000 0.000 8.233) 8.233 3.372 ( -0.000 -0.000 -4.552) 4.552 3.649 ( -0.000 -0.000 -6.556) 6.556 3.691 ( -0.000 -0.000 -7.963) 7.963 3.997 ( -0.000 -0.000 -2.667) 2.667 4.148 ( 0.000 0.000 5.323) 5.323 4.425 ( 0.000 0.000 0.640) 0.640 4.458 ( 0.000 0.000 2.689) 2.689 4.704 ( 0.000 0.000 1.862) 1.862 4.839 ( -0.000 -0.000 -42.037) 42.037 4.871 ( 0.000 0.000 14.132) 14.132 6.339 ( -0.000 -0.000 -6.237) 6.237 6.413 ( -0.000 -0.000 -3.591) 3.591 6.820 ( 0.000 0.000 43.493) 43.493 10.258 ( -0.000 -0.000 -12.441) 12.441 10.662 ( 0.000 0.000 6.349) 6.349 11.536 ( -0.000 -0.000 -3.861) 3.861 11.635 ( -0.000 -0.000 -1.535) 1.535 13.933 ( -0.000 -0.000 -8.085) 8.085 14.030 ( 0.000 0.000 5.740) 5.740 14.213 ( 0.000 0.000 7.813) 7.813 14.526 ( -0.000 -0.000 -1.717) 1.717 ======================= Grid point 95 (69/92) ======================= q-point: (-0.19 0.31 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -0.000 -13.108 12.281) 17.962 1.348 ( -0.000 -7.886 43.892) 44.594 1.770 ( -0.000 -30.270 4.191) 30.558 1.986 ( 0.000 16.446 8.285) 18.415 2.388 ( 0.000 0.026 3.221) 3.221 2.655 ( 0.000 3.590 -1.593) 3.927 2.672 ( 0.000 6.191 -6.342) 8.863 3.141 ( 0.000 4.290 0.217) 4.296 3.178 ( -0.000 -2.001 4.142) 4.600 3.374 ( 0.000 4.226 -6.435) 7.699 3.561 ( -0.000 -4.829 8.441) 9.725 3.613 ( 0.000 -0.258 5.436) 5.442 3.721 ( -0.000 -12.642 4.187) 13.317 4.021 ( -0.000 -7.792 0.500) 7.808 4.357 ( 0.000 9.034 -1.862) 9.224 4.479 ( -0.000 -3.189 0.268) 3.201 4.626 ( 0.000 1.754 -6.922) 7.140 4.988 ( 0.000 5.517 -18.987) 19.772 5.441 ( 0.000 2.396 -14.630) 14.825 5.998 ( 0.000 2.461 12.254) 12.499 6.018 ( 0.000 0.912 10.480) 10.520 8.247 ( -0.000 0.433 -24.169) 24.173 9.732 ( -0.000 -1.362 12.633) 12.706 10.827 ( -0.000 0.189 -2.355) 2.363 11.393 ( 0.000 0.603 2.222) 2.302 11.542 ( 0.000 1.085 0.713) 1.298 12.935 ( 0.000 19.571 44.160) 48.302 13.700 ( -0.000 -1.279 3.183) 3.430 14.504 ( -0.000 -1.390 -4.740) 4.939 14.543 ( -0.000 -2.846 -2.536) 3.812 ======================= Grid point 104 (70/92) ======================= q-point: (-0.21 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 19.696 -0.000 -0.000) 19.696 1.511 ( 17.171 -0.000 -0.000) 17.171 2.329 ( 17.731 -0.000 -0.000) 17.731 2.365 ( -3.431 0.000 0.000) 3.431 2.397 ( -12.039 0.000 0.000) 12.039 2.457 ( -4.425 0.000 0.000) 4.425 2.468 ( -16.068 0.000 0.000) 16.068 2.779 ( -0.904 0.000 0.000) 0.904 2.908 ( -0.480 0.000 0.000) 0.480 3.295 ( 4.284 -0.000 -0.000) 4.284 3.354 ( 3.835 -0.000 -0.000) 3.835 3.639 ( 0.447 -0.000 -0.000) 0.447 3.706 ( 3.049 -0.000 -0.000) 3.049 3.949 ( 6.499 -0.000 -0.000) 6.499 4.376 ( -2.234 0.000 0.000) 2.234 4.629 ( -5.630 0.000 0.000) 5.630 4.934 ( 0.354 -0.000 -0.000) 0.354 4.937 ( -9.924 0.000 0.000) 9.924 5.731 ( -1.927 0.000 0.000) 1.927 5.757 ( -1.549 0.000 0.000) 1.549 5.953 ( 0.884 -0.000 -0.000) 0.884 8.518 ( 0.343 -0.000 -0.000) 0.343 9.538 ( 0.393 -0.000 -0.000) 0.393 10.860 ( 0.013 -0.000 -0.000) 0.013 11.382 ( -0.331 0.000 0.000) 0.331 11.531 ( -0.653 0.000 0.000) 0.653 12.302 ( 0.512 -0.000 -0.000) 0.512 13.844 ( -1.273 0.000 0.000) 1.273 14.221 ( 1.217 -0.000 -0.000) 1.217 14.601 ( 2.146 -0.000 -0.000) 2.146 ======================= Grid point 106 (71/92) ======================= q-point: (-0.21 -0.29 0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 5.362 -2.704 -4.645) 7.592 2.198 ( 5.362 2.704 4.645) 7.592 2.273 ( -1.736 -4.710 -4.965) 7.060 2.273 ( -1.736 4.710 4.965) 7.060 2.546 ( 1.835 0.156 -6.782) 7.027 2.546 ( 1.835 -0.156 6.782) 7.027 2.792 ( -0.102 -4.072 -1.745) 4.431 2.792 ( -0.102 4.072 1.745) 4.431 3.201 ( -5.108 -2.787 -7.985) 9.880 3.201 ( -5.108 2.787 7.985) 9.880 3.601 ( 0.807 -2.869 -2.989) 4.221 3.601 ( 0.807 2.869 2.989) 4.221 4.068 ( 1.949 -4.315 1.728) 5.040 4.068 ( 1.949 4.315 -1.728) 5.040 4.257 ( -4.261 -3.756 -0.992) 5.767 4.257 ( -4.261 3.756 0.992) 5.767 4.764 ( 1.272 -0.662 -4.202) 4.440 4.764 ( 1.272 0.662 4.202) 4.440 5.914 ( 0.950 0.445 -48.224) 48.236 5.914 ( 0.950 -0.445 48.224) 48.236 6.422 ( -0.111 -0.085 -0.589) 0.605 6.422 ( -0.111 0.085 0.589) 0.605 10.481 ( -0.163 0.163 -9.564) 9.567 10.481 ( -0.163 -0.163 9.564) 9.567 11.653 ( 0.393 0.195 -1.892) 1.942 11.653 ( 0.393 -0.195 1.892) 1.942 14.003 ( -1.248 -1.699 -12.129) 12.311 14.003 ( -1.248 1.699 12.129) 12.311 14.166 ( -0.074 -1.294 -4.304) 4.494 14.166 ( -0.074 1.294 4.304) 4.494 ======================= Grid point 111 (72/92) ======================= q-point: (-0.22 0.35 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 7.731 -0.000 4.989) 9.201 1.951 ( -18.333 0.000 0.830) 18.352 2.147 ( 12.857 -0.000 14.875) 19.661 2.216 ( -6.053 0.000 3.874) 7.187 2.345 ( -4.714 0.000 5.237) 7.046 2.371 ( -9.357 0.000 9.673) 13.458 2.575 ( -0.419 0.000 3.671) 3.695 2.788 ( 0.219 -0.000 1.102) 1.124 3.105 ( 9.533 -0.000 3.929) 10.310 3.249 ( 5.389 -0.000 -8.326) 9.918 3.548 ( 3.624 -0.000 4.803) 6.017 3.638 ( -0.679 0.000 4.096) 4.152 3.848 ( 9.062 -0.000 -0.762) 9.094 4.062 ( 4.797 -0.000 -1.467) 5.016 4.303 ( -0.904 0.000 -3.294) 3.416 4.506 ( -5.646 0.000 -0.417) 5.661 4.648 ( -5.981 0.000 -7.021) 9.223 4.797 ( -2.341 0.000 -9.193) 9.487 5.452 ( -2.442 0.000 -13.365) 13.586 5.968 ( -0.997 0.000 12.085) 12.126 6.056 ( -1.034 0.000 8.829) 8.889 8.259 ( 0.036 -0.000 -23.534) 23.534 9.710 ( 1.288 0.000 12.594) 12.660 10.824 ( -0.105 -0.000 -2.945) 2.946 11.397 ( -0.415 0.000 2.380) 2.416 11.539 ( -0.685 0.000 1.766) 1.895 12.586 ( -1.018 0.000 24.037) 24.058 13.855 ( -2.092 0.000 3.963) 4.481 14.280 ( 3.353 -0.000 0.851) 3.459 14.594 ( 2.081 -0.000 -4.696) 5.137 ======================= Grid point 116 (73/92) ======================= q-point: (-0.23 0.23 -0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -18.019 -4.499 -0.000) 18.573 1.658 ( -15.970 -7.705 -0.000) 17.731 1.772 ( -10.217 4.733 -0.000) 11.260 2.244 ( 2.163 -1.120 0.000) 2.435 2.255 ( -2.606 3.615 -0.000) 4.456 2.569 ( 1.485 4.998 -0.000) 5.214 2.582 ( 14.774 1.197 0.000) 14.823 2.778 ( 1.108 -6.004 0.000) 6.105 3.185 ( 4.403 1.121 0.000) 4.544 3.453 ( -0.583 -3.755 0.000) 3.800 3.463 ( 3.690 -2.882 0.000) 4.682 3.564 ( -2.437 1.684 -0.000) 2.963 3.897 ( 7.534 -11.710 0.000) 13.924 4.170 ( -2.429 -1.009 -0.000) 2.630 4.324 ( -4.903 -2.603 -0.000) 5.551 4.561 ( 4.749 12.121 0.000) 13.019 4.629 ( -0.921 2.716 -0.000) 2.868 4.885 ( -0.749 2.909 -0.000) 3.004 5.697 ( -0.003 0.444 -0.000) 0.444 5.705 ( -0.825 1.117 -0.000) 1.388 5.904 ( -2.858 0.454 -0.000) 2.894 8.541 ( -0.083 0.412 -0.000) 0.421 9.570 ( 1.038 -0.591 0.000) 1.194 10.858 ( -0.107 0.075 -0.000) 0.131 11.364 ( -0.454 0.307 -0.000) 0.548 11.518 ( -0.129 0.554 -0.000) 0.569 12.307 ( -0.164 -0.305 -0.000) 0.346 13.763 ( -2.287 -0.272 -0.000) 2.303 14.364 ( 5.062 0.013 0.000) 5.062 14.651 ( 0.472 -1.841 0.000) 1.901 ======================= Grid point 117 (74/92) ======================= q-point: (-0.23 0.48 -0.77) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( -11.061 0.000 4.430) 11.915 1.988 ( -1.220 0.000 9.896) 9.971 2.160 ( -7.820 0.000 4.054) 8.808 2.297 ( 0.891 -0.000 -1.628) 1.856 2.434 ( -6.145 0.000 3.007) 6.842 2.498 ( 0.936 -0.000 5.598) 5.676 2.870 ( 3.104 -0.000 7.018) 7.674 2.880 ( 6.536 -0.000 2.473) 6.989 3.200 ( 5.100 -0.000 -6.317) 8.119 3.293 ( 1.619 -0.000 9.229) 9.369 3.658 ( 2.292 -0.000 -1.446) 2.710 3.870 ( 2.067 -0.000 12.321) 12.493 3.986 ( 0.325 -0.000 1.779) 1.809 4.081 ( 2.461 -0.000 -2.953) 3.844 4.283 ( 3.061 -0.000 6.329) 7.030 4.385 ( -3.442 0.000 -1.418) 3.722 4.457 ( -0.177 -0.000 -4.499) 4.503 4.575 ( -3.607 0.000 -4.245) 5.571 5.131 ( -1.258 -0.000 -13.075) 13.135 6.180 ( -0.305 0.000 9.747) 9.752 6.219 ( -1.318 0.000 8.732) 8.831 7.629 ( -1.067 -0.000 -35.750) 35.766 10.018 ( 1.227 0.000 13.573) 13.628 10.747 ( -0.030 -0.000 -4.351) 4.351 11.465 ( -0.332 0.000 4.876) 4.888 11.568 ( -0.981 0.000 2.560) 2.742 13.153 ( 2.557 0.000 27.235) 27.355 13.887 ( -3.590 0.000 4.292) 5.596 14.361 ( 3.358 -0.000 -1.126) 3.542 14.522 ( 2.809 -0.000 -6.245) 6.848 ======================= Grid point 122 (75/92) ======================= q-point: (-0.24 0.37 -0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -9.122 -6.068 8.674) 13.973 1.617 ( -11.522 -5.765 33.670) 36.051 1.762 ( -3.884 7.595 12.710) 15.307 2.102 ( -2.415 -1.255 -4.667) 5.403 2.408 ( 0.965 0.067 5.703) 5.785 2.533 ( 1.331 5.664 -3.876) 6.991 2.806 ( 1.345 -15.210 1.460) 15.339 2.921 ( 10.067 1.397 2.749) 10.528 3.230 ( 1.412 3.363 -2.837) 4.621 3.339 ( -3.234 -1.878 -2.953) 4.765 3.579 ( 0.588 0.936 8.510) 8.582 3.618 ( 0.518 -1.998 4.706) 5.139 3.981 ( 1.374 -10.549 1.365) 10.725 4.130 ( -1.041 1.151 -0.877) 1.782 4.245 ( -0.541 -3.657 -3.037) 4.784 4.513 ( -1.742 2.342 -0.557) 2.971 4.600 ( -0.038 4.515 -6.956) 8.293 4.772 ( 3.733 7.886 -12.550) 15.285 5.405 ( -0.372 1.264 -14.209) 14.270 5.960 ( -0.402 1.522 12.105) 12.207 5.997 ( -1.102 1.539 11.156) 11.316 8.247 ( -0.588 0.309 -24.509) 24.518 9.751 ( 0.533 -0.842 12.727) 12.766 10.823 ( -0.001 0.139 -2.772) 2.775 11.384 ( -0.220 0.457 2.636) 2.684 11.526 ( -0.222 0.742 0.932) 1.212 12.669 ( 2.359 5.285 30.256) 30.804 13.748 ( -2.209 -0.537 2.794) 3.602 14.462 ( 4.654 -0.911 -1.712) 5.042 14.613 ( -0.637 -2.081 -2.918) 3.640 ======================= Grid point 123 (76/92) ======================= q-point: ( 0.76 -0.38 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( -5.774 0.000 5.202) 7.771 2.069 ( -4.630 0.000 -0.112) 4.631 2.219 ( -0.141 0.000 11.721) 11.722 2.283 ( 0.930 -0.000 -1.906) 2.121 2.371 ( -1.946 0.000 0.489) 2.007 2.538 ( -1.915 0.000 3.202) 3.731 2.853 ( 1.070 -0.000 -3.771) 3.920 3.004 ( 3.870 -0.000 -2.958) 4.871 3.207 ( 1.064 -0.000 -5.160) 5.268 3.496 ( -0.879 0.000 4.443) 4.529 3.655 ( 6.521 -0.000 -1.852) 6.779 3.884 ( -2.687 0.000 -3.361) 4.304 4.032 ( 5.781 -0.000 -2.553) 6.320 4.070 ( -0.585 0.000 -1.428) 1.543 4.333 ( -2.091 0.000 3.030) 3.681 4.438 ( 2.764 -0.000 -1.477) 3.134 4.511 ( -1.179 0.000 2.760) 3.001 4.868 ( -1.029 0.000 -0.468) 1.130 4.920 ( -0.860 0.000 35.407) 35.417 6.343 ( 0.018 0.000 5.940) 5.940 6.347 ( -0.557 0.000 5.709) 5.736 6.776 ( -1.282 -0.000 -44.285) 44.304 10.295 ( 0.441 0.000 11.477) 11.485 10.641 ( 0.077 -0.000 -6.300) 6.300 11.565 ( -0.375 0.000 4.988) 5.002 11.594 ( -0.910 0.000 1.770) 1.990 13.701 ( 3.189 -0.000 18.303) 18.578 13.884 ( -3.412 0.000 3.536) 4.914 14.301 ( 0.224 -0.000 -7.879) 7.882 14.518 ( 4.278 -0.000 -1.947) 4.700 ======================= Grid point 125 (77/92) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( -0.000 -0.000 -10.285) 10.285 1.881 ( -0.000 -0.000 -12.906) 12.906 2.224 ( -0.000 -0.000 -3.755) 3.755 2.380 ( 0.000 0.000 2.490) 2.490 2.444 ( 0.000 0.000 9.401) 9.401 2.656 ( 0.000 0.000 9.486) 9.486 2.934 ( 0.000 0.000 8.395) 8.395 2.984 ( -0.000 -0.000 -3.084) 3.084 3.021 ( -0.000 -0.000 -8.444) 8.444 3.453 ( -0.000 -0.000 -3.148) 3.148 3.742 ( -0.000 -0.000 -2.271) 2.271 3.812 ( -0.000 -0.000 -3.844) 3.844 4.046 ( -0.000 -0.000 -2.322) 2.322 4.055 ( 0.000 0.000 3.144) 3.144 4.395 ( 0.000 0.000 3.565) 3.565 4.444 ( -0.000 -0.000 -1.609) 1.609 4.625 ( 0.000 0.000 9.354) 9.354 4.718 ( -0.000 -0.000 -3.793) 3.793 5.797 ( -0.000 -0.000 -48.527) 48.527 5.873 ( 0.000 0.000 48.108) 48.108 6.406 ( -0.000 -0.000 -0.075) 0.075 6.426 ( 0.000 0.000 2.047) 2.047 10.483 ( -0.000 -0.000 -9.353) 9.353 10.506 ( 0.000 0.000 8.826) 8.826 11.593 ( -0.000 -0.000 -1.230) 1.230 11.635 ( 0.000 0.000 1.879) 1.879 13.920 ( 0.000 0.000 4.603) 4.603 14.029 ( 0.000 0.000 10.678) 10.678 14.114 ( -0.000 -0.000 -9.414) 9.414 14.550 ( -0.000 -0.000 -0.775) 0.775 ======================= Grid point 127 (78/92) ======================= q-point: (-0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( -0.000 -12.838 0.000) 12.838 0.811 ( -0.000 -17.056 0.000) 17.056 1.786 ( -0.000 -39.315 0.000) 39.315 1.893 ( 0.000 18.045 -0.000) 18.045 2.309 ( 0.000 6.698 -0.000) 6.698 2.699 ( 0.000 3.580 -0.000) 3.580 2.745 ( 0.000 7.659 -0.000) 7.659 3.132 ( 0.000 2.753 -0.000) 2.753 3.147 ( -0.000 -3.992 0.000) 3.992 3.444 ( -0.000 -5.857 0.000) 5.857 3.474 ( 0.000 6.668 -0.000) 6.668 3.530 ( -0.000 -2.241 0.000) 2.241 3.672 ( -0.000 -13.594 0.000) 13.594 4.026 ( -0.000 -10.098 0.000) 10.098 4.374 ( 0.000 8.950 -0.000) 8.950 4.474 ( -0.000 -2.888 0.000) 2.888 4.707 ( 0.000 1.939 -0.000) 1.939 5.323 ( 0.000 13.694 -0.000) 13.694 5.723 ( 0.000 2.115 -0.000) 2.115 5.740 ( 0.000 3.012 -0.000) 3.012 5.830 ( 0.000 0.558 -0.000) 0.558 8.524 ( 0.000 0.295 -0.000) 0.295 9.575 ( -0.000 -1.330 0.000) 1.330 10.854 ( -0.000 -0.062 0.000) 0.062 11.367 ( 0.000 0.851 -0.000) 0.851 11.536 ( 0.000 1.109 -0.000) 1.109 12.289 ( -0.000 -0.702 0.000) 0.702 13.665 ( -0.000 -1.694 0.000) 1.694 14.559 ( -0.000 -0.312 0.000) 0.312 14.571 ( -0.000 -2.227 0.000) 2.227 ======================= Grid point 128 (79/92) ======================= q-point: (-0.25 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -0.000 -2.783 12.359) 12.668 1.962 ( -0.000 -6.185 1.361) 6.332 1.990 ( -0.000 6.115 12.697) 14.093 2.187 ( -0.000 0.041 15.030) 15.030 2.436 ( -0.000 4.312 -5.423) 6.928 2.500 ( -0.000 3.536 2.265) 4.199 2.911 ( -0.000 -22.552 6.921) 23.590 3.007 ( -0.000 4.039 -4.631) 6.145 3.175 ( -0.000 3.279 -4.880) 5.879 3.382 ( -0.000 -0.956 10.918) 10.960 3.690 ( -0.000 0.374 3.878) 3.896 3.828 ( -0.000 -3.897 8.578) 9.422 4.070 ( -0.000 7.853 -2.707) 8.306 4.080 ( -0.000 -10.914 5.263) 12.116 4.199 ( -0.000 0.173 4.783) 4.786 4.447 ( -0.000 2.279 -3.788) 4.421 4.505 ( -0.000 1.205 0.369) 1.260 4.586 ( -0.000 5.376 -7.807) 9.479 5.112 ( -0.000 0.806 -13.714) 13.737 6.189 ( -0.000 1.467 10.037) 10.143 6.198 ( -0.000 1.115 8.920) 8.990 7.605 ( -0.000 0.535 -36.437) 36.441 10.034 ( -0.000 -0.891 13.521) 13.550 10.752 ( -0.000 0.368 -4.257) 4.272 11.457 ( -0.000 0.053 4.550) 4.551 11.551 ( -0.000 0.762 1.901) 2.048 13.361 ( -0.000 10.831 28.754) 30.726 13.784 ( 0.000 -0.132 3.287) 3.290 14.431 ( -0.000 -1.837 -5.904) 6.183 14.555 ( -0.000 -3.142 -1.989) 3.719 ======================= Grid point 141 (80/92) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( -6.317 0.000 0.000) 6.317 1.759 ( 7.546 -0.000 -0.000) 7.546 2.176 ( -7.468 0.000 0.000) 7.468 2.207 ( -16.881 0.000 0.000) 16.881 2.289 ( -3.685 0.000 0.000) 3.685 2.309 ( 6.812 -0.000 -0.000) 6.812 2.497 ( 0.837 -0.000 -0.000) 0.837 2.775 ( 0.578 -0.000 -0.000) 0.578 3.060 ( 10.273 -0.000 -0.000) 10.273 3.398 ( 5.074 -0.000 -0.000) 5.074 3.436 ( 3.819 -0.000 -0.000) 3.819 3.616 ( -2.636 0.000 0.000) 2.636 3.856 ( 11.088 -0.000 -0.000) 11.088 4.078 ( 5.244 -0.000 -0.000) 5.244 4.340 ( -1.458 0.000 0.000) 1.458 4.505 ( -5.682 0.000 0.000) 5.682 4.733 ( -8.767 0.000 0.000) 8.767 4.915 ( -2.187 0.000 0.000) 2.187 5.703 ( -0.822 0.000 0.000) 0.822 5.724 ( -1.555 0.000 0.000) 1.555 5.947 ( -1.459 0.000 0.000) 1.459 8.530 ( 0.583 -0.000 -0.000) 0.583 9.553 ( 0.983 -0.000 -0.000) 0.983 10.859 ( -0.088 0.000 0.000) 0.088 11.373 ( -0.534 0.000 0.000) 0.534 11.520 ( -0.457 0.000 0.000) 0.457 12.309 ( 0.179 -0.000 -0.000) 0.179 13.811 ( -1.875 0.000 0.000) 1.875 14.269 ( 3.432 -0.000 -0.000) 3.432 14.644 ( 1.778 -0.000 -0.000) 1.778 ======================= Grid point 149 (81/92) ======================= q-point: (-0.29 0.42 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( -16.695 0.000 5.037) 17.438 1.782 ( -6.529 0.000 8.856) 11.003 2.031 ( -16.452 0.000 27.645) 32.170 2.143 ( -2.306 0.000 -2.196) 3.184 2.362 ( 3.473 -0.000 6.965) 7.783 2.403 ( 5.719 -0.000 -5.230) 7.750 2.668 ( 8.847 -0.000 6.179) 10.791 2.840 ( 5.494 -0.000 1.370) 5.663 3.223 ( 2.418 -0.000 0.223) 2.429 3.346 ( 3.388 -0.000 -7.438) 8.174 3.601 ( -2.670 0.000 7.908) 8.346 3.616 ( 2.337 -0.000 4.595) 5.155 4.041 ( 5.801 -0.000 -3.164) 6.607 4.130 ( 1.270 -0.000 -1.017) 1.627 4.306 ( 3.043 -0.000 -2.796) 4.133 4.409 ( -3.076 0.000 -1.338) 3.355 4.552 ( -2.766 0.000 -4.133) 4.973 4.736 ( -2.978 0.000 -9.371) 9.833 5.413 ( -1.329 -0.000 -13.930) 13.993 5.954 ( -0.492 0.000 12.070) 12.080 6.020 ( -2.073 0.000 9.685) 9.904 8.255 ( -0.389 -0.000 -24.272) 24.275 9.739 ( 1.262 0.000 12.813) 12.875 10.823 ( -0.065 -0.000 -2.954) 2.955 11.387 ( -0.458 0.000 2.585) 2.625 11.526 ( -0.491 0.000 1.362) 1.447 12.591 ( 1.112 0.000 24.352) 24.378 13.804 ( -2.608 0.000 3.315) 4.218 14.367 ( 4.826 -0.000 0.230) 4.831 14.629 ( 1.103 -0.000 -3.847) 4.002 ======================= Grid point 154 (82/92) ======================= q-point: (-0.30 0.30 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -14.800 -6.420 -0.000) 16.132 1.277 ( -17.102 -8.548 -0.000) 19.119 1.636 ( -2.980 8.972 -0.000) 9.454 2.210 ( -1.586 4.533 -0.000) 4.803 2.292 ( 1.432 -8.081 0.000) 8.207 2.591 ( 0.664 6.071 -0.000) 6.107 2.807 ( 1.479 -14.811 0.000) 14.885 2.880 ( 13.271 0.934 0.000) 13.304 3.283 ( 4.197 4.325 0.000) 6.027 3.359 ( -7.480 -2.170 -0.000) 7.788 3.497 ( -0.237 -0.234 -0.000) 0.333 3.556 ( 0.739 -0.493 0.000) 0.888 3.961 ( -0.747 -10.893 0.000) 10.918 4.143 ( 0.137 1.385 -0.000) 1.392 4.279 ( 0.274 -5.388 0.000) 5.395 4.520 ( -2.953 2.097 -0.000) 3.622 4.681 ( 0.309 4.162 -0.000) 4.173 4.947 ( 5.851 12.496 0.000) 13.798 5.692 ( -0.416 1.841 -0.000) 1.887 5.694 ( -0.271 1.012 -0.000) 1.048 5.846 ( -2.289 0.446 -0.000) 2.332 8.530 ( -0.805 0.399 -0.000) 0.898 9.590 ( 0.722 -0.851 0.000) 1.116 10.856 ( -0.052 -0.001 -0.000) 0.052 11.356 ( -0.307 0.514 -0.000) 0.598 11.517 ( -0.026 0.734 -0.000) 0.734 12.303 ( -0.179 -0.437 -0.000) 0.472 13.717 ( -1.939 -0.769 -0.000) 2.086 14.480 ( 5.567 -0.333 0.000) 5.577 14.645 ( -1.213 -1.737 -0.000) 2.119 ======================= Grid point 155 (83/92) ======================= q-point: ( 0.70 -0.45 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -6.028 0.000 8.397) 10.337 1.950 ( -1.428 0.000 14.067) 14.140 2.046 ( -3.417 0.000 0.110) 3.419 2.248 ( -4.764 0.000 11.535) 12.480 2.378 ( 0.453 -0.000 -3.148) 3.180 2.483 ( -1.536 0.000 3.152) 3.507 2.935 ( 2.627 -0.000 -1.285) 2.924 3.044 ( 7.747 -0.000 -0.101) 7.748 3.278 ( 2.047 -0.000 -3.273) 3.860 3.300 ( -0.383 0.000 12.296) 12.302 3.688 ( 0.470 -0.000 0.485) 0.676 3.838 ( -3.249 0.000 14.352) 14.715 4.014 ( 1.441 -0.000 0.360) 1.485 4.136 ( 2.804 -0.000 -3.174) 4.235 4.288 ( -5.086 0.000 -0.460) 5.106 4.370 ( 4.516 -0.000 2.549) 5.186 4.470 ( 0.684 -0.000 -1.653) 1.789 4.532 ( -0.810 0.000 -4.870) 4.937 5.112 ( -0.636 -0.000 -13.028) 13.044 6.176 ( -0.142 0.000 10.034) 10.035 6.194 ( -0.929 0.000 9.188) 9.235 7.608 ( -0.819 -0.000 -36.367) 36.376 10.037 ( 0.591 0.000 13.442) 13.455 10.747 ( 0.047 -0.000 -4.315) 4.315 11.459 ( -0.238 0.000 4.844) 4.850 11.550 ( -0.650 0.000 2.112) 2.209 13.219 ( 3.078 0.000 28.179) 28.346 13.817 ( -2.746 0.000 3.278) 4.276 14.424 ( 2.379 -0.000 -3.857) 4.532 14.570 ( 1.611 -0.000 -3.153) 3.540 ======================= Grid point 160 (84/92) ======================= q-point: (-0.31 0.44 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( -0.000 -7.491 7.552) 10.637 1.466 ( -0.000 -4.644 44.827) 45.066 1.734 ( 0.000 8.957 10.759) 13.999 2.076 ( -0.000 -2.384 -6.210) 6.651 2.415 ( 0.000 0.488 6.086) 6.106 2.546 ( 0.000 5.811 -4.583) 7.401 2.821 ( -0.000 -21.723 0.607) 21.732 3.071 ( 0.000 2.649 -1.724) 3.161 3.225 ( -0.000 -2.305 3.239) 3.975 3.276 ( 0.000 4.519 -4.386) 6.298 3.606 ( 0.000 1.527 9.684) 9.804 3.608 ( -0.000 -0.325 3.614) 3.628 3.985 ( -0.000 -11.691 3.634) 12.243 4.120 ( 0.000 6.132 -1.992) 6.448 4.249 ( -0.000 -7.081 -4.088) 8.176 4.493 ( 0.000 1.454 0.699) 1.613 4.591 ( 0.000 1.545 -7.231) 7.395 4.823 ( 0.000 10.421 -14.045) 17.488 5.402 ( 0.000 1.468 -14.255) 14.331 5.956 ( 0.000 1.645 12.390) 12.498 5.985 ( 0.000 1.910 11.476) 11.634 8.240 ( -0.000 0.317 -24.387) 24.389 9.756 ( 0.000 -0.975 12.653) 12.691 10.824 ( -0.000 0.133 -2.720) 2.723 11.382 ( 0.000 0.526 2.677) 2.728 11.523 ( 0.000 0.787 0.743) 1.082 12.697 ( 0.000 6.736 32.246) 32.942 13.722 ( -0.000 -0.920 2.500) 2.664 14.528 ( -0.000 -0.919 -3.427) 3.548 14.593 ( -0.000 -1.991 -1.520) 2.505 ======================= Grid point 161 (85/92) ======================= q-point: ( 0.69 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 0.000 0.000 4.202) 4.202 2.017 ( -0.000 -0.000 -0.764) 0.764 2.221 ( 0.000 0.000 12.381) 12.381 2.303 ( -0.000 -0.000 -3.540) 3.540 2.341 ( 0.000 0.000 2.268) 2.268 2.514 ( 0.000 0.000 3.640) 3.640 2.870 ( -0.000 -0.000 -2.385) 2.385 3.052 ( -0.000 -0.000 -3.880) 3.880 3.208 ( -0.000 -0.000 -7.940) 7.940 3.473 ( 0.000 0.000 2.607) 2.607 3.747 ( 0.000 0.000 1.573) 1.573 3.860 ( -0.000 -0.000 -1.124) 1.124 4.045 ( -0.000 -0.000 -3.062) 3.062 4.098 ( -0.000 -0.000 -2.180) 2.180 4.309 ( 0.000 0.000 4.770) 4.770 4.468 ( -0.000 -0.000 -0.711) 0.711 4.502 ( 0.000 0.000 2.449) 2.449 4.863 ( -0.000 -0.000 -9.912) 9.912 4.903 ( 0.000 0.000 43.263) 43.263 6.341 ( 0.000 0.000 5.981) 5.981 6.344 ( 0.000 0.000 5.929) 5.929 6.762 ( -0.000 -0.000 -44.536) 44.536 10.299 ( 0.000 0.000 11.365) 11.365 10.641 ( -0.000 -0.000 -6.274) 6.274 11.561 ( 0.000 0.000 4.886) 4.886 11.584 ( 0.000 0.000 1.699) 1.699 13.741 ( 0.000 0.000 18.321) 18.321 13.844 ( 0.000 0.000 3.013) 3.013 14.304 ( -0.000 -0.000 -8.547) 8.547 14.565 ( -0.000 -0.000 -0.808) 0.808 ======================= Grid point 181 (86/92) ======================= q-point: (-0.36 0.36 -0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -17.143 0.000 0.000) 17.143 1.681 ( -8.560 0.000 0.000) 8.560 1.787 ( -21.685 0.000 0.000) 21.685 2.216 ( -3.178 0.000 0.000) 3.178 2.243 ( 7.334 -0.000 -0.000) 7.334 2.511 ( 0.731 -0.000 -0.000) 0.731 2.570 ( 14.813 -0.000 -0.000) 14.813 2.825 ( 5.044 -0.000 -0.000) 5.044 3.218 ( 5.167 -0.000 -0.000) 5.167 3.480 ( 1.925 -0.000 -0.000) 1.925 3.509 ( 3.089 -0.000 -0.000) 3.089 3.529 ( -5.708 0.000 0.000) 5.708 4.078 ( 5.785 -0.000 -0.000) 5.785 4.134 ( -0.480 0.000 0.000) 0.480 4.338 ( 3.571 -0.000 -0.000) 3.571 4.428 ( -0.754 0.000 0.000) 0.754 4.600 ( -3.561 0.000 0.000) 3.561 4.856 ( -3.028 0.000 0.000) 3.028 5.692 ( -0.357 0.000 0.000) 0.357 5.694 ( -1.255 0.000 0.000) 1.255 5.899 ( -2.869 0.000 0.000) 2.869 8.536 ( -0.107 0.000 0.000) 0.107 9.577 ( 1.198 -0.000 -0.000) 1.198 10.857 ( -0.073 0.000 0.000) 0.073 11.361 ( -0.582 0.000 0.000) 0.582 11.512 ( -0.237 0.000 0.000) 0.237 12.310 ( -0.085 0.000 0.000) 0.085 13.767 ( -2.210 0.000 0.000) 2.210 14.363 ( 5.400 -0.000 -0.000) 5.400 14.670 ( 0.588 -0.000 -0.000) 0.588 ======================= Grid point 188 (87/92) ======================= q-point: (-0.37 0.49 -0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -8.260 0.000 7.456) 11.127 1.675 ( -3.005 0.000 11.362) 11.753 1.691 ( -14.440 0.000 35.980) 38.770 2.096 ( -1.813 0.000 -4.368) 4.729 2.401 ( 0.272 0.000 4.390) 4.398 2.469 ( 1.522 -0.000 -4.546) 4.794 2.884 ( 10.443 -0.000 2.187) 10.669 3.018 ( 10.662 -0.000 1.737) 10.802 3.221 ( -2.624 0.000 -2.950) 3.949 3.368 ( -2.051 0.000 -5.015) 5.418 3.545 ( -2.146 0.000 11.673) 11.868 3.628 ( -0.901 0.000 4.357) 4.449 4.051 ( -2.046 0.000 -2.021) 2.876 4.124 ( -0.893 0.000 2.400) 2.561 4.385 ( 0.205 -0.000 -5.945) 5.949 4.427 ( 4.866 -0.000 -2.259) 5.365 4.535 ( 1.447 -0.000 -5.233) 5.430 4.688 ( -1.435 0.000 -8.939) 9.053 5.393 ( -0.603 -0.000 -14.062) 14.075 5.945 ( -0.408 0.000 12.287) 12.293 5.980 ( -1.523 0.000 10.767) 10.874 8.244 ( -0.602 -0.000 -24.519) 24.526 9.759 ( 0.659 0.000 12.759) 12.776 10.822 ( 0.008 -0.000 -2.912) 2.912 11.379 ( -0.289 0.000 2.756) 2.771 11.518 ( -0.271 0.000 0.937) 0.975 12.620 ( 1.348 0.000 26.726) 26.760 13.754 ( -1.975 0.000 2.568) 3.240 14.471 ( 4.797 -0.000 -1.200) 4.945 14.634 ( -0.719 0.000 -2.603) 2.701 ======================= Grid point 193 (88/92) ======================= q-point: (-0.38 0.38 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -0.000 -7.818 0.000) 7.818 1.074 ( -0.000 -9.574 0.000) 9.574 1.612 ( 0.000 10.315 -0.000) 10.315 2.192 ( 0.000 4.837 -0.000) 4.837 2.304 ( -0.000 -10.023 0.000) 10.023 2.598 ( 0.000 6.527 -0.000) 6.527 2.827 ( -0.000 -20.364 0.000) 20.364 3.087 ( 0.000 1.716 -0.000) 1.716 3.211 ( -0.000 -2.403 0.000) 2.403 3.327 ( 0.000 6.024 -0.000) 6.024 3.488 ( 0.000 2.568 -0.000) 2.568 3.566 ( -0.000 -1.362 0.000) 1.362 3.945 ( -0.000 -12.016 0.000) 12.016 4.142 ( 0.000 6.956 -0.000) 6.956 4.297 ( -0.000 -10.299 0.000) 10.299 4.484 ( 0.000 1.563 -0.000) 1.563 4.674 ( 0.000 1.172 -0.000) 1.172 5.025 ( 0.000 16.216 -0.000) 16.216 5.688 ( 0.000 2.145 -0.000) 2.145 5.690 ( 0.000 1.181 -0.000) 1.181 5.820 ( 0.000 0.399 -0.000) 0.399 8.519 ( 0.000 0.219 -0.000) 0.219 9.598 ( -0.000 -0.943 0.000) 0.943 10.855 ( -0.000 -0.043 0.000) 0.043 11.352 ( 0.000 0.591 -0.000) 0.591 11.517 ( 0.000 0.797 -0.000) 0.797 12.301 ( -0.000 -0.485 0.000) 0.485 13.694 ( -0.000 -1.201 0.000) 1.201 14.565 ( -0.000 -0.219 0.000) 0.219 14.609 ( -0.000 -1.564 0.000) 1.564 ======================= Grid point 194 (89/92) ======================= q-point: ( 0.62 -0.38 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 0.000 0.000 9.266) 9.266 1.938 ( 0.000 0.000 14.812) 14.812 2.008 ( -0.000 -0.000 -0.782) 0.782 2.189 ( 0.000 0.000 17.213) 17.213 2.387 ( -0.000 -0.000 -4.792) 4.792 2.463 ( 0.000 0.000 2.544) 2.544 2.965 ( -0.000 -0.000 -5.081) 5.081 3.143 ( -0.000 -0.000 -4.665) 4.665 3.290 ( -0.000 -0.000 -0.055) 0.055 3.294 ( 0.000 0.000 13.516) 13.516 3.689 ( 0.000 0.000 3.763) 3.763 3.797 ( 0.000 0.000 11.687) 11.687 4.030 ( 0.000 0.000 5.028) 5.028 4.192 ( -0.000 -0.000 -10.146) 10.146 4.205 ( 0.000 0.000 5.050) 5.050 4.427 ( -0.000 -0.000 -0.948) 0.948 4.474 ( 0.000 0.000 0.177) 0.177 4.526 ( -0.000 -0.000 -4.620) 4.620 5.105 ( -0.000 -0.000 -13.166) 13.166 6.174 ( 0.000 0.000 10.194) 10.194 6.184 ( 0.000 0.000 9.364) 9.364 7.599 ( -0.000 -0.000 -36.559) 36.559 10.043 ( 0.000 0.000 13.414) 13.414 10.748 ( -0.000 -0.000 -4.301) 4.301 11.456 ( 0.000 0.000 4.807) 4.807 11.543 ( 0.000 0.000 1.914) 1.914 13.256 ( 0.000 0.000 28.715) 28.715 13.786 ( 0.000 0.000 2.802) 2.802 14.451 ( -0.000 -0.000 -5.643) 5.643 14.586 ( -0.000 -0.000 -1.296) 1.296 ======================= Grid point 221 (90/92) ======================= q-point: (-0.43 0.43 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -13.853 0.000 0.000) 13.853 1.364 ( -16.929 0.000 0.000) 16.929 1.547 ( -3.834 0.000 0.000) 3.834 2.162 ( -1.863 0.000 0.000) 1.863 2.341 ( 2.120 -0.000 -0.000) 2.120 2.524 ( 0.451 -0.000 -0.000) 0.451 2.870 ( 13.331 -0.000 -0.000) 13.331 2.997 ( 10.852 -0.000 -0.000) 10.852 3.299 ( 2.759 -0.000 -0.000) 2.759 3.381 ( -8.258 0.000 0.000) 8.258 3.441 ( -6.084 0.000 0.000) 6.084 3.561 ( 1.746 -0.000 -0.000) 1.746 4.074 ( -2.647 0.000 0.000) 2.647 4.094 ( -1.811 0.000 0.000) 1.811 4.444 ( 2.269 -0.000 -0.000) 2.269 4.454 ( 1.898 -0.000 -0.000) 1.898 4.608 ( 4.410 -0.000 -0.000) 4.410 4.806 ( -1.523 0.000 0.000) 1.523 5.673 ( -0.700 0.000 0.000) 0.700 5.684 ( -0.416 0.000 0.000) 0.416 5.842 ( -2.253 0.000 0.000) 2.253 8.526 ( -0.697 0.000 0.000) 0.697 9.599 ( 0.811 -0.000 -0.000) 0.811 10.856 ( -0.012 0.000 0.000) 0.012 11.350 ( -0.383 0.000 0.000) 0.383 11.509 ( -0.083 0.000 0.000) 0.083 12.307 ( -0.134 0.000 0.000) 0.134 13.725 ( -1.651 0.000 0.000) 1.651 14.483 ( 5.671 -0.000 -0.000) 5.671 14.662 ( -1.410 0.000 0.000) 1.410 ======================= Grid point 228 (91/92) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 0.000 0.000 5.569) 5.569 1.515 ( 0.000 0.000 43.975) 43.975 1.648 ( 0.000 0.000 12.107) 12.107 2.076 ( -0.000 -0.000 -4.895) 4.895 2.399 ( 0.000 0.000 3.248) 3.248 2.484 ( -0.000 -0.000 -4.003) 4.003 3.045 ( -0.000 -0.000 -2.514) 2.514 3.144 ( -0.000 -0.000 -1.029) 1.029 3.229 ( -0.000 -0.000 -3.395) 3.395 3.252 ( 0.000 0.000 2.581) 2.581 3.523 ( 0.000 0.000 12.355) 12.355 3.613 ( 0.000 0.000 3.077) 3.077 4.024 ( -0.000 -0.000 -1.306) 1.306 4.115 ( 0.000 0.000 3.423) 3.423 4.390 ( -0.000 -0.000 -7.804) 7.804 4.463 ( 0.000 0.000 0.715) 0.715 4.573 ( -0.000 -0.000 -8.477) 8.477 4.674 ( -0.000 -0.000 -8.694) 8.694 5.387 ( -0.000 -0.000 -14.043) 14.043 5.940 ( 0.000 0.000 12.418) 12.418 5.964 ( 0.000 0.000 11.275) 11.275 8.236 ( -0.000 -0.000 -24.476) 24.476 9.766 ( 0.000 0.000 12.666) 12.666 10.822 ( -0.000 -0.000 -2.888) 2.888 11.376 ( 0.000 0.000 2.829) 2.829 11.515 ( 0.000 0.000 0.753) 0.753 12.636 ( 0.000 0.000 28.024) 28.024 13.731 ( 0.000 0.000 2.227) 2.227 14.537 ( -0.000 -0.000 -2.859) 2.859 14.613 ( -0.000 -0.000 -1.108) 1.108 ======================= Grid point 262 (92/92) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -0.000 0.000 -0.000) 0.000 1.169 ( -0.000 0.000 -0.000) 0.000 1.510 ( -0.000 0.000 -0.000) 0.000 2.142 ( 0.000 0.000 -0.000) 0.000 2.358 ( -0.000 0.000 -0.000) 0.000 2.529 ( -0.000 0.000 -0.000) 0.000 3.069 ( -0.000 0.000 -0.000) 0.000 3.221 ( -0.000 0.000 0.000) 0.000 3.235 ( -0.000 0.000 0.000) 0.000 3.267 ( 0.000 0.000 -0.000) 0.000 3.329 ( -0.000 -0.000 0.000) 0.000 3.579 ( -0.000 0.000 -0.000) 0.000 4.041 ( -0.000 0.000 -0.000) 0.000 4.078 ( -0.000 0.000 -0.000) 0.000 4.454 ( -0.000 0.000 -0.000) 0.000 4.476 ( -0.000 0.000 -0.000) 0.000 4.674 ( -0.000 0.000 0.000) 0.000 4.791 ( -0.000 -0.000 -0.000) 0.000 5.666 ( -0.000 0.000 -0.000) 0.000 5.678 ( 0.000 0.000 0.000) 0.000 5.816 ( -0.000 0.000 0.000) 0.000 8.516 ( -0.000 0.000 -0.000) 0.000 9.607 ( -0.000 0.000 -0.000) 0.000 10.856 ( -0.000 0.000 -0.000) 0.000 11.346 ( 0.000 0.000 -0.000) 0.000 11.508 ( 0.000 0.000 0.000) 0.000 12.306 ( -0.000 0.000 0.000) 0.000 13.706 ( 0.000 0.000 0.000) 0.000 14.567 ( 0.000 0.000 -0.000) 0.000 14.625 ( -0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13440 10.0 385.941 304.533 251.561 -0.000 0.000 0.000 3/13440 20.0 64.485 49.961 73.362 -0.000 0.000 0.000 3/13440 30.0 23.674 17.709 32.962 -0.000 0.000 0.000 3/13440 40.0 13.082 9.831 19.567 -0.000 0.000 0.000 3/13440 50.0 8.862 6.768 13.924 -0.000 0.000 0.000 3/13440 60.0 6.697 5.201 11.074 -0.000 0.000 0.000 3/13440 70.0 5.399 4.252 9.435 -0.000 0.000 0.000 3/13440 80.0 4.536 3.613 8.391 -0.000 0.000 0.000 3/13440 90.0 3.921 3.152 7.664 -0.000 0.000 0.000 3/13440 100.0 3.460 2.802 7.121 -0.000 0.000 0.000 3/13440 110.0 3.102 2.526 6.689 -0.000 0.000 0.000 3/13440 120.0 2.814 2.303 6.330 -0.000 0.000 0.000 3/13440 130.0 2.579 2.119 6.021 -0.000 0.000 0.000 3/13440 140.0 2.382 1.964 5.748 -0.000 0.000 0.000 3/13440 150.0 2.214 1.831 5.502 -0.000 0.000 0.000 3/13440 160.0 2.070 1.717 5.278 -0.000 0.000 0.000 3/13440 170.0 1.945 1.616 5.073 -0.000 0.000 0.000 3/13440 180.0 1.834 1.528 4.882 -0.000 0.000 0.000 3/13440 190.0 1.737 1.449 4.704 -0.000 0.000 0.000 3/13440 200.0 1.649 1.378 4.539 -0.000 0.000 0.000 3/13440 210.0 1.570 1.314 4.383 -0.000 0.000 0.000 3/13440 220.0 1.499 1.256 4.237 -0.000 0.000 0.000 3/13440 230.0 1.434 1.203 4.100 -0.000 0.000 0.000 3/13440 240.0 1.374 1.154 3.970 -0.000 0.000 0.000 3/13440 250.0 1.320 1.110 3.848 -0.000 0.000 0.000 3/13440 260.0 1.270 1.068 3.732 -0.000 0.000 0.000 3/13440 270.0 1.223 1.030 3.622 -0.000 0.000 0.000 3/13440 280.0 1.180 0.994 3.519 -0.000 0.000 0.000 3/13440 290.0 1.140 0.961 3.420 -0.000 0.000 0.000 3/13440 300.0 1.102 0.930 3.326 -0.000 0.000 0.000 3/13440 310.0 1.067 0.901 3.237 -0.000 0.000 0.000 3/13440 320.0 1.034 0.874 3.153 -0.000 0.000 0.000 3/13440 330.0 1.004 0.848 3.072 -0.000 0.000 0.000 3/13440 340.0 0.975 0.824 2.995 -0.000 0.000 0.000 3/13440 350.0 0.947 0.801 2.922 -0.000 0.000 0.000 3/13440 360.0 0.921 0.780 2.852 -0.000 0.000 0.000 3/13440 370.0 0.897 0.759 2.784 -0.000 0.000 0.000 3/13440 380.0 0.873 0.740 2.720 -0.000 0.000 0.000 3/13440 390.0 0.851 0.721 2.659 -0.000 0.000 0.000 3/13440 400.0 0.830 0.704 2.600 -0.000 0.000 0.000 3/13440 410.0 0.810 0.687 2.544 -0.000 0.000 0.000 3/13440 420.0 0.791 0.671 2.490 -0.000 0.000 0.000 3/13440 430.0 0.773 0.656 2.438 -0.000 0.000 0.000 3/13440 440.0 0.756 0.641 2.388 -0.000 0.000 0.000 3/13440 450.0 0.739 0.627 2.340 -0.000 0.000 0.000 3/13440 460.0 0.724 0.614 2.293 -0.000 0.000 0.000 3/13440 470.0 0.708 0.601 2.249 -0.000 0.000 0.000 3/13440 480.0 0.694 0.589 2.206 -0.000 0.000 0.000 3/13440 490.0 0.680 0.577 2.165 -0.000 0.000 0.000 3/13440 500.0 0.666 0.566 2.125 -0.000 0.000 0.000 3/13440 510.0 0.653 0.555 2.086 -0.000 0.000 0.000 3/13440 520.0 0.641 0.545 2.049 -0.000 0.000 0.000 3/13440 530.0 0.629 0.535 2.013 -0.000 0.000 0.000 3/13440 540.0 0.618 0.525 1.979 -0.000 0.000 0.000 3/13440 550.0 0.607 0.515 1.945 -0.000 0.000 0.000 3/13440 560.0 0.596 0.506 1.913 -0.000 0.000 0.000 3/13440 570.0 0.585 0.498 1.881 -0.000 0.000 0.000 3/13440 580.0 0.575 0.489 1.851 -0.000 0.000 0.000 3/13440 590.0 0.566 0.481 1.821 -0.000 0.000 0.000 3/13440 600.0 0.557 0.473 1.793 -0.000 0.000 0.000 3/13440 610.0 0.547 0.466 1.765 -0.000 0.000 0.000 3/13440 620.0 0.539 0.458 1.738 -0.000 0.000 0.000 3/13440 630.0 0.530 0.451 1.712 -0.000 0.000 0.000 3/13440 640.0 0.522 0.444 1.687 -0.000 0.000 0.000 3/13440 650.0 0.514 0.437 1.662 -0.000 0.000 0.000 3/13440 660.0 0.506 0.431 1.638 -0.000 0.000 0.000 3/13440 670.0 0.499 0.425 1.615 -0.000 0.000 0.000 3/13440 680.0 0.492 0.418 1.592 -0.000 0.000 0.000 3/13440 690.0 0.485 0.412 1.570 -0.000 0.000 0.000 3/13440 700.0 0.478 0.407 1.549 -0.000 0.000 0.000 3/13440 710.0 0.471 0.401 1.528 -0.000 0.000 0.000 3/13440 720.0 0.465 0.395 1.508 -0.000 0.000 0.000 3/13440 730.0 0.458 0.390 1.488 -0.000 0.000 0.000 3/13440 740.0 0.452 0.385 1.469 -0.000 0.000 0.000 3/13440 750.0 0.446 0.380 1.450 -0.000 0.000 0.000 3/13440 760.0 0.440 0.375 1.431 -0.000 0.000 0.000 3/13440 770.0 0.435 0.370 1.413 -0.000 0.000 0.000 3/13440 780.0 0.429 0.365 1.396 -0.000 0.000 0.000 3/13440 790.0 0.424 0.361 1.379 -0.000 0.000 0.000 3/13440 800.0 0.419 0.356 1.362 -0.000 0.000 0.000 3/13440 810.0 0.413 0.352 1.346 -0.000 0.000 0.000 3/13440 820.0 0.408 0.348 1.330 -0.000 0.000 0.000 3/13440 830.0 0.403 0.344 1.315 -0.000 0.000 0.000 3/13440 840.0 0.399 0.340 1.300 -0.000 0.000 0.000 3/13440 850.0 0.394 0.336 1.285 -0.000 0.000 0.000 3/13440 860.0 0.390 0.332 1.270 -0.000 0.000 0.000 3/13440 870.0 0.385 0.328 1.256 -0.000 0.000 0.000 3/13440 880.0 0.381 0.324 1.242 -0.000 0.000 0.000 3/13440 890.0 0.376 0.321 1.229 -0.000 0.000 0.000 3/13440 900.0 0.372 0.317 1.216 -0.000 0.000 0.000 3/13440 910.0 0.368 0.314 1.203 -0.000 0.000 0.000 3/13440 920.0 0.364 0.310 1.190 -0.000 0.000 0.000 3/13440 930.0 0.360 0.307 1.177 -0.000 0.000 0.000 3/13440 940.0 0.357 0.304 1.165 -0.000 0.000 0.000 3/13440 950.0 0.353 0.301 1.153 -0.000 0.000 0.000 3/13440 960.0 0.349 0.298 1.142 -0.000 0.000 0.000 3/13440 970.0 0.346 0.295 1.130 -0.000 0.000 0.000 3/13440 980.0 0.342 0.292 1.119 -0.000 0.000 0.000 3/13440 990.0 0.339 0.289 1.108 -0.000 0.000 0.000 3/13440 1000.0 0.335 0.286 1.097 -0.000 0.000 0.000 3/13440 Thermal conductivity related properties were written into "kappa-m14112.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:49:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|