----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:53:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42m (111) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.774948249999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.774948249999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.907067000000000 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 *2 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 3 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 *4 Se 0.72253643624619 0.72253643624619 0.77153847681808 78.960 5 Se 0.72253643624619 0.27746356375381 0.22846152318192 78.960 6 Se 0.27746356375381 0.27746356375381 0.77153847681808 78.960 7 Se 0.27746356375381 0.72253643624619 0.22846152318192 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.774948249999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.774948249999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.907067000000000 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 *2 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 2 3 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 3 *4 Se 0.72253643624619 0.72253643624619 0.77153847681808 78.960 > 4 5 Se 0.72253643624619 0.27746356375381 0.22846152318192 78.960 > 5 6 Se 0.27746356375381 0.27746356375381 0.77153847681808 78.960 > 6 7 Se 0.27746356375381 0.72253643624619 0.22846152318192 78.960 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.324844749999997 0.000000000000000 0.000000000000000 b 0.000000000000000 17.324844749999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.814133999999999 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.33333333333333 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.66666666666667 0.00000000000000 0.00000000000000 112.411 > 1 4 Cd 0.00000000000000 0.33333333333333 0.00000000000000 112.411 > 1 5 Cd 0.33333333333333 0.33333333333333 0.00000000000000 112.411 > 1 6 Cd 0.66666666666667 0.33333333333333 0.00000000000000 112.411 > 1 7 Cd 0.00000000000000 0.66666666666667 0.00000000000000 112.411 > 1 8 Cd 0.33333333333333 0.66666666666667 0.00000000000000 112.411 > 1 9 Cd 0.66666666666667 0.66666666666667 0.00000000000000 112.411 > 1 10 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 1 11 Cd 0.33333333333333 0.00000000000000 0.50000000000000 112.411 > 1 12 Cd 0.66666666666667 0.00000000000000 0.50000000000000 112.411 > 1 13 Cd 0.00000000000000 0.33333333333333 0.50000000000000 112.411 > 1 14 Cd 0.33333333333333 0.33333333333333 0.50000000000000 112.411 > 1 15 Cd 0.66666666666667 0.33333333333333 0.50000000000000 112.411 > 1 16 Cd 0.00000000000000 0.66666666666667 0.50000000000000 112.411 > 1 17 Cd 0.33333333333333 0.66666666666667 0.50000000000000 112.411 > 1 18 Cd 0.66666666666667 0.66666666666667 0.50000000000000 112.411 > 1 *19 In 0.00000000000000 0.16666666666667 0.25000000000000 114.818 > 2 20 In 0.33333333333333 0.16666666666667 0.25000000000000 114.818 > 2 21 In 0.66666666666667 0.16666666666667 0.25000000000000 114.818 > 2 22 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 2 23 In 0.33333333333333 0.50000000000000 0.25000000000000 114.818 > 2 24 In 0.66666666666667 0.50000000000000 0.25000000000000 114.818 > 2 25 In 0.00000000000000 0.83333333333333 0.25000000000000 114.818 > 2 26 In 0.33333333333333 0.83333333333333 0.25000000000000 114.818 > 2 27 In 0.66666666666667 0.83333333333333 0.25000000000000 114.818 > 2 28 In 0.00000000000000 0.16666666666667 0.75000000000000 114.818 > 2 29 In 0.33333333333333 0.16666666666667 0.75000000000000 114.818 > 2 30 In 0.66666666666667 0.16666666666667 0.75000000000000 114.818 > 2 31 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 2 32 In 0.33333333333333 0.50000000000000 0.75000000000000 114.818 > 2 33 In 0.66666666666667 0.50000000000000 0.75000000000000 114.818 > 2 34 In 0.00000000000000 0.83333333333333 0.75000000000000 114.818 > 2 35 In 0.33333333333333 0.83333333333333 0.75000000000000 114.818 > 2 36 In 0.66666666666667 0.83333333333333 0.75000000000000 114.818 > 2 37 In 0.16666666666667 0.00000000000000 0.25000000000000 114.818 > 3 38 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 3 39 In 0.83333333333333 0.00000000000000 0.25000000000000 114.818 > 3 40 In 0.16666666666667 0.33333333333333 0.25000000000000 114.818 > 3 41 In 0.50000000000000 0.33333333333333 0.25000000000000 114.818 > 3 42 In 0.83333333333333 0.33333333333333 0.25000000000000 114.818 > 3 43 In 0.16666666666667 0.66666666666667 0.25000000000000 114.818 > 3 44 In 0.50000000000000 0.66666666666667 0.25000000000000 114.818 > 3 45 In 0.83333333333333 0.66666666666667 0.25000000000000 114.818 > 3 46 In 0.16666666666667 0.00000000000000 0.75000000000000 114.818 > 3 47 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 3 48 In 0.83333333333333 0.00000000000000 0.75000000000000 114.818 > 3 49 In 0.16666666666667 0.33333333333333 0.75000000000000 114.818 > 3 50 In 0.50000000000000 0.33333333333333 0.75000000000000 114.818 > 3 51 In 0.83333333333333 0.33333333333333 0.75000000000000 114.818 > 3 52 In 0.16666666666667 0.66666666666667 0.75000000000000 114.818 > 3 53 In 0.50000000000000 0.66666666666667 0.75000000000000 114.818 > 3 54 In 0.83333333333333 0.66666666666667 0.75000000000000 114.818 > 3 *55 Se 0.24084547874873 0.24084547874873 0.38576923840904 78.960 > 4 56 Se 0.57417881208206 0.24084547874873 0.38576923840904 78.960 > 4 57 Se 0.90751214541540 0.24084547874873 0.38576923840904 78.960 > 4 58 Se 0.24084547874873 0.57417881208206 0.38576923840904 78.960 > 4 59 Se 0.57417881208206 0.57417881208206 0.38576923840904 78.960 > 4 60 Se 0.90751214541540 0.57417881208206 0.38576923840904 78.960 > 4 61 Se 0.24084547874873 0.90751214541540 0.38576923840904 78.960 > 4 62 Se 0.57417881208206 0.90751214541540 0.38576923840904 78.960 > 4 63 Se 0.90751214541540 0.90751214541540 0.38576923840904 78.960 > 4 64 Se 0.24084547874873 0.24084547874873 0.88576923840904 78.960 > 4 65 Se 0.57417881208206 0.24084547874873 0.88576923840904 78.960 > 4 66 Se 0.90751214541540 0.24084547874873 0.88576923840904 78.960 > 4 67 Se 0.24084547874873 0.57417881208206 0.88576923840904 78.960 > 4 68 Se 0.57417881208206 0.57417881208206 0.88576923840904 78.960 > 4 69 Se 0.90751214541540 0.57417881208206 0.88576923840904 78.960 > 4 70 Se 0.24084547874873 0.90751214541540 0.88576923840904 78.960 > 4 71 Se 0.57417881208206 0.90751214541540 0.88576923840904 78.960 > 4 72 Se 0.90751214541540 0.90751214541540 0.88576923840904 78.960 > 4 73 Se 0.24084547874873 0.09248785458460 0.11423076159096 78.960 > 5 74 Se 0.57417881208206 0.09248785458460 0.11423076159096 78.960 > 5 75 Se 0.90751214541540 0.09248785458460 0.11423076159096 78.960 > 5 76 Se 0.24084547874873 0.42582118791794 0.11423076159096 78.960 > 5 77 Se 0.57417881208206 0.42582118791794 0.11423076159096 78.960 > 5 78 Se 0.90751214541540 0.42582118791794 0.11423076159096 78.960 > 5 79 Se 0.24084547874873 0.75915452125127 0.11423076159096 78.960 > 5 80 Se 0.57417881208206 0.75915452125127 0.11423076159096 78.960 > 5 81 Se 0.90751214541540 0.75915452125127 0.11423076159096 78.960 > 5 82 Se 0.24084547874873 0.09248785458460 0.61423076159096 78.960 > 5 83 Se 0.57417881208206 0.09248785458460 0.61423076159096 78.960 > 5 84 Se 0.90751214541540 0.09248785458460 0.61423076159096 78.960 > 5 85 Se 0.24084547874873 0.42582118791794 0.61423076159096 78.960 > 5 86 Se 0.57417881208206 0.42582118791794 0.61423076159096 78.960 > 5 87 Se 0.90751214541540 0.42582118791794 0.61423076159096 78.960 > 5 88 Se 0.24084547874873 0.75915452125127 0.61423076159096 78.960 > 5 89 Se 0.57417881208206 0.75915452125127 0.61423076159096 78.960 > 5 90 Se 0.90751214541540 0.75915452125127 0.61423076159096 78.960 > 5 91 Se 0.09248785458460 0.09248785458460 0.38576923840904 78.960 > 6 92 Se 0.42582118791794 0.09248785458460 0.38576923840904 78.960 > 6 93 Se 0.75915452125127 0.09248785458460 0.38576923840904 78.960 > 6 94 Se 0.09248785458460 0.42582118791794 0.38576923840904 78.960 > 6 95 Se 0.42582118791794 0.42582118791794 0.38576923840904 78.960 > 6 96 Se 0.75915452125127 0.42582118791794 0.38576923840904 78.960 > 6 97 Se 0.09248785458460 0.75915452125127 0.38576923840904 78.960 > 6 98 Se 0.42582118791794 0.75915452125127 0.38576923840904 78.960 > 6 99 Se 0.75915452125127 0.75915452125127 0.38576923840904 78.960 > 6 100 Se 0.09248785458460 0.09248785458460 0.88576923840904 78.960 > 6 101 Se 0.42582118791794 0.09248785458460 0.88576923840904 78.960 > 6 102 Se 0.75915452125127 0.09248785458460 0.88576923840904 78.960 > 6 103 Se 0.09248785458460 0.42582118791794 0.88576923840904 78.960 > 6 104 Se 0.42582118791794 0.42582118791794 0.88576923840904 78.960 > 6 105 Se 0.75915452125127 0.42582118791794 0.88576923840904 78.960 > 6 106 Se 0.09248785458460 0.75915452125127 0.88576923840904 78.960 > 6 107 Se 0.42582118791794 0.75915452125127 0.88576923840904 78.960 > 6 108 Se 0.75915452125127 0.75915452125127 0.88576923840904 78.960 > 6 109 Se 0.09248785458460 0.24084547874873 0.11423076159096 78.960 > 7 110 Se 0.42582118791794 0.24084547874873 0.11423076159096 78.960 > 7 111 Se 0.75915452125127 0.24084547874873 0.11423076159096 78.960 > 7 112 Se 0.09248785458460 0.57417881208206 0.11423076159096 78.960 > 7 113 Se 0.42582118791794 0.57417881208206 0.11423076159096 78.960 > 7 114 Se 0.75915452125127 0.57417881208206 0.11423076159096 78.960 > 7 115 Se 0.09248785458460 0.90751214541540 0.11423076159096 78.960 > 7 116 Se 0.42582118791794 0.90751214541540 0.11423076159096 78.960 > 7 117 Se 0.75915452125127 0.90751214541540 0.11423076159096 78.960 > 7 118 Se 0.09248785458460 0.24084547874873 0.61423076159096 78.960 > 7 119 Se 0.42582118791794 0.24084547874873 0.61423076159096 78.960 > 7 120 Se 0.75915452125127 0.24084547874873 0.61423076159096 78.960 > 7 121 Se 0.09248785458460 0.57417881208206 0.61423076159096 78.960 > 7 122 Se 0.42582118791794 0.57417881208206 0.61423076159096 78.960 > 7 123 Se 0.75915452125127 0.57417881208206 0.61423076159096 78.960 > 7 124 Se 0.09248785458460 0.90751214541540 0.61423076159096 78.960 > 7 125 Se 0.42582118791794 0.90751214541540 0.61423076159096 78.960 > 7 126 Se 0.75915452125127 0.90751214541540 0.61423076159096 78.960 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.6513527 0.0000000 0.0000000 0.0000000 12.6513527 0.0000000 0.0000000 0.0000000 12.9057809 -------------------------- Born effective charges -------------------------- 1 Cd 2.4047164 0.0000000 0.0000000 0.0000000 2.4047164 0.0000000 0.0000000 0.0000000 2.7267253 2 In 3.0882357 0.0000000 0.0000000 0.0000000 3.0498098 0.0000000 0.0000000 0.0000000 2.6704385 3 In 3.0498098 0.0000000 0.0000000 0.0000000 3.0882357 0.0000000 0.0000000 0.0000000 2.6704385 4 Se -2.1356905 0.8188314 -0.5111304 0.8188314 -2.1356905 -0.5111304 -0.3827482 -0.3827482 -2.0169006 5 Se -2.1356905 -0.8188314 0.5111304 -0.8188314 -2.1356905 -0.5111304 0.3827482 -0.3827482 -2.0169006 6 Se -2.1356905 0.8188314 0.5111304 0.8188314 -2.1356905 0.5111304 0.3827482 0.3827482 -2.0169006 7 Se -2.1356905 -0.8188314 -0.5111304 -0.8188314 -2.1356905 0.5111304 -0.3827482 0.3827482 -2.0169006 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 565 Number of blocks in projector: 565 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: 216 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 148 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 112 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 87 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (565, 555), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (87, 84), data: True |-- (112, 111), data: True |-- (148, 144), data: True |-- (216, 214), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.543 Solver_block: 160 / 160 - Time: 0.364 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.917 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 378/378 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 565 Number of blocks in projector: 565 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: 216 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 148 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 112 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 87 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (565, 555), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (87, 84), data: True |-- (112, 111), data: True |-- (148, 144), data: True |-- (216, 214), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:53:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:53:13]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42m (111) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.774948249999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.774948249999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.907067000000000 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 2 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 3 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 4 Se 0.72253643624619 0.72253643624619 0.77153847681808 78.960 5 Se 0.72253643624619 0.27746356375381 0.22846152318192 78.960 6 Se 0.27746356375381 0.27746356375381 0.77153847681808 78.960 7 Se 0.27746356375381 0.72253643624619 0.22846152318192 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.324844749999997 0.000000000000000 0.000000000000000 b 0.000000000000000 17.324844749999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.814133999999999 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.33333333333333 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.66666666666667 0.00000000000000 0.00000000000000 112.411 > 1 4 Cd 0.00000000000000 0.33333333333333 0.00000000000000 112.411 > 1 5 Cd 0.33333333333333 0.33333333333333 0.00000000000000 112.411 > 1 6 Cd 0.66666666666667 0.33333333333333 0.00000000000000 112.411 > 1 7 Cd 0.00000000000000 0.66666666666667 0.00000000000000 112.411 > 1 8 Cd 0.33333333333333 0.66666666666667 0.00000000000000 112.411 > 1 9 Cd 0.66666666666667 0.66666666666667 0.00000000000000 112.411 > 1 10 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 1 11 Cd 0.33333333333333 0.00000000000000 0.50000000000000 112.411 > 1 12 Cd 0.66666666666667 0.00000000000000 0.50000000000000 112.411 > 1 13 Cd 0.00000000000000 0.33333333333333 0.50000000000000 112.411 > 1 14 Cd 0.33333333333333 0.33333333333333 0.50000000000000 112.411 > 1 15 Cd 0.66666666666667 0.33333333333333 0.50000000000000 112.411 > 1 16 Cd 0.00000000000000 0.66666666666667 0.50000000000000 112.411 > 1 17 Cd 0.33333333333333 0.66666666666667 0.50000000000000 112.411 > 1 18 Cd 0.66666666666667 0.66666666666667 0.50000000000000 112.411 > 1 19 In 0.00000000000000 0.16666666666667 0.25000000000000 114.818 > 19 20 In 0.33333333333333 0.16666666666667 0.25000000000000 114.818 > 19 21 In 0.66666666666667 0.16666666666667 0.25000000000000 114.818 > 19 22 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 19 23 In 0.33333333333333 0.50000000000000 0.25000000000000 114.818 > 19 24 In 0.66666666666667 0.50000000000000 0.25000000000000 114.818 > 19 25 In 0.00000000000000 0.83333333333333 0.25000000000000 114.818 > 19 26 In 0.33333333333333 0.83333333333333 0.25000000000000 114.818 > 19 27 In 0.66666666666667 0.83333333333333 0.25000000000000 114.818 > 19 28 In 0.00000000000000 0.16666666666667 0.75000000000000 114.818 > 19 29 In 0.33333333333333 0.16666666666667 0.75000000000000 114.818 > 19 30 In 0.66666666666667 0.16666666666667 0.75000000000000 114.818 > 19 31 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 19 32 In 0.33333333333333 0.50000000000000 0.75000000000000 114.818 > 19 33 In 0.66666666666667 0.50000000000000 0.75000000000000 114.818 > 19 34 In 0.00000000000000 0.83333333333333 0.75000000000000 114.818 > 19 35 In 0.33333333333333 0.83333333333333 0.75000000000000 114.818 > 19 36 In 0.66666666666667 0.83333333333333 0.75000000000000 114.818 > 19 37 In 0.16666666666667 0.00000000000000 0.25000000000000 114.818 > 37 38 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 37 39 In 0.83333333333333 0.00000000000000 0.25000000000000 114.818 > 37 40 In 0.16666666666667 0.33333333333333 0.25000000000000 114.818 > 37 41 In 0.50000000000000 0.33333333333333 0.25000000000000 114.818 > 37 42 In 0.83333333333333 0.33333333333333 0.25000000000000 114.818 > 37 43 In 0.16666666666667 0.66666666666667 0.25000000000000 114.818 > 37 44 In 0.50000000000000 0.66666666666667 0.25000000000000 114.818 > 37 45 In 0.83333333333333 0.66666666666667 0.25000000000000 114.818 > 37 46 In 0.16666666666667 0.00000000000000 0.75000000000000 114.818 > 37 47 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 37 48 In 0.83333333333333 0.00000000000000 0.75000000000000 114.818 > 37 49 In 0.16666666666667 0.33333333333333 0.75000000000000 114.818 > 37 50 In 0.50000000000000 0.33333333333333 0.75000000000000 114.818 > 37 51 In 0.83333333333333 0.33333333333333 0.75000000000000 114.818 > 37 52 In 0.16666666666667 0.66666666666667 0.75000000000000 114.818 > 37 53 In 0.50000000000000 0.66666666666667 0.75000000000000 114.818 > 37 54 In 0.83333333333333 0.66666666666667 0.75000000000000 114.818 > 37 55 Se 0.24084547874873 0.24084547874873 0.38576923840904 78.960 > 55 56 Se 0.57417881208206 0.24084547874873 0.38576923840904 78.960 > 55 57 Se 0.90751214541540 0.24084547874873 0.38576923840904 78.960 > 55 58 Se 0.24084547874873 0.57417881208206 0.38576923840904 78.960 > 55 59 Se 0.57417881208206 0.57417881208206 0.38576923840904 78.960 > 55 60 Se 0.90751214541540 0.57417881208206 0.38576923840904 78.960 > 55 61 Se 0.24084547874873 0.90751214541540 0.38576923840904 78.960 > 55 62 Se 0.57417881208206 0.90751214541540 0.38576923840904 78.960 > 55 63 Se 0.90751214541540 0.90751214541540 0.38576923840904 78.960 > 55 64 Se 0.24084547874873 0.24084547874873 0.88576923840904 78.960 > 55 65 Se 0.57417881208206 0.24084547874873 0.88576923840904 78.960 > 55 66 Se 0.90751214541540 0.24084547874873 0.88576923840904 78.960 > 55 67 Se 0.24084547874873 0.57417881208206 0.88576923840904 78.960 > 55 68 Se 0.57417881208206 0.57417881208206 0.88576923840904 78.960 > 55 69 Se 0.90751214541540 0.57417881208206 0.88576923840904 78.960 > 55 70 Se 0.24084547874873 0.90751214541540 0.88576923840904 78.960 > 55 71 Se 0.57417881208206 0.90751214541540 0.88576923840904 78.960 > 55 72 Se 0.90751214541540 0.90751214541540 0.88576923840904 78.960 > 55 73 Se 0.24084547874873 0.09248785458460 0.11423076159096 78.960 > 73 74 Se 0.57417881208206 0.09248785458460 0.11423076159096 78.960 > 73 75 Se 0.90751214541540 0.09248785458460 0.11423076159096 78.960 > 73 76 Se 0.24084547874873 0.42582118791794 0.11423076159096 78.960 > 73 77 Se 0.57417881208206 0.42582118791794 0.11423076159096 78.960 > 73 78 Se 0.90751214541540 0.42582118791794 0.11423076159096 78.960 > 73 79 Se 0.24084547874873 0.75915452125127 0.11423076159096 78.960 > 73 80 Se 0.57417881208206 0.75915452125127 0.11423076159096 78.960 > 73 81 Se 0.90751214541540 0.75915452125127 0.11423076159096 78.960 > 73 82 Se 0.24084547874873 0.09248785458460 0.61423076159096 78.960 > 73 83 Se 0.57417881208206 0.09248785458460 0.61423076159096 78.960 > 73 84 Se 0.90751214541540 0.09248785458460 0.61423076159096 78.960 > 73 85 Se 0.24084547874873 0.42582118791794 0.61423076159096 78.960 > 73 86 Se 0.57417881208206 0.42582118791794 0.61423076159096 78.960 > 73 87 Se 0.90751214541540 0.42582118791794 0.61423076159096 78.960 > 73 88 Se 0.24084547874873 0.75915452125127 0.61423076159096 78.960 > 73 89 Se 0.57417881208206 0.75915452125127 0.61423076159096 78.960 > 73 90 Se 0.90751214541540 0.75915452125127 0.61423076159096 78.960 > 73 91 Se 0.09248785458460 0.09248785458460 0.38576923840904 78.960 > 91 92 Se 0.42582118791794 0.09248785458460 0.38576923840904 78.960 > 91 93 Se 0.75915452125127 0.09248785458460 0.38576923840904 78.960 > 91 94 Se 0.09248785458460 0.42582118791794 0.38576923840904 78.960 > 91 95 Se 0.42582118791794 0.42582118791794 0.38576923840904 78.960 > 91 96 Se 0.75915452125127 0.42582118791794 0.38576923840904 78.960 > 91 97 Se 0.09248785458460 0.75915452125127 0.38576923840904 78.960 > 91 98 Se 0.42582118791794 0.75915452125127 0.38576923840904 78.960 > 91 99 Se 0.75915452125127 0.75915452125127 0.38576923840904 78.960 > 91 100 Se 0.09248785458460 0.09248785458460 0.88576923840904 78.960 > 91 101 Se 0.42582118791794 0.09248785458460 0.88576923840904 78.960 > 91 102 Se 0.75915452125127 0.09248785458460 0.88576923840904 78.960 > 91 103 Se 0.09248785458460 0.42582118791794 0.88576923840904 78.960 > 91 104 Se 0.42582118791794 0.42582118791794 0.88576923840904 78.960 > 91 105 Se 0.75915452125127 0.42582118791794 0.88576923840904 78.960 > 91 106 Se 0.09248785458460 0.75915452125127 0.88576923840904 78.960 > 91 107 Se 0.42582118791794 0.75915452125127 0.88576923840904 78.960 > 91 108 Se 0.75915452125127 0.75915452125127 0.88576923840904 78.960 > 91 109 Se 0.09248785458460 0.24084547874873 0.11423076159096 78.960 > 109 110 Se 0.42582118791794 0.24084547874873 0.11423076159096 78.960 > 109 111 Se 0.75915452125127 0.24084547874873 0.11423076159096 78.960 > 109 112 Se 0.09248785458460 0.57417881208206 0.11423076159096 78.960 > 109 113 Se 0.42582118791794 0.57417881208206 0.11423076159096 78.960 > 109 114 Se 0.75915452125127 0.57417881208206 0.11423076159096 78.960 > 109 115 Se 0.09248785458460 0.90751214541540 0.11423076159096 78.960 > 109 116 Se 0.42582118791794 0.90751214541540 0.11423076159096 78.960 > 109 117 Se 0.75915452125127 0.90751214541540 0.11423076159096 78.960 > 109 118 Se 0.09248785458460 0.24084547874873 0.61423076159096 78.960 > 109 119 Se 0.42582118791794 0.24084547874873 0.61423076159096 78.960 > 109 120 Se 0.75915452125127 0.24084547874873 0.61423076159096 78.960 > 109 121 Se 0.09248785458460 0.57417881208206 0.61423076159096 78.960 > 109 122 Se 0.42582118791794 0.57417881208206 0.61423076159096 78.960 > 109 123 Se 0.75915452125127 0.57417881208206 0.61423076159096 78.960 > 109 124 Se 0.09248785458460 0.90751214541540 0.61423076159096 78.960 > 109 125 Se 0.42582118791794 0.90751214541540 0.61423076159096 78.960 > 109 126 Se 0.75915452125127 0.90751214541540 0.61423076159096 78.960 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.6513527 0.0000000 0.0000000 0.0000000 12.6513527 0.0000000 0.0000000 0.0000000 12.9057809 -------------------------- Born effective charges -------------------------- 1 Cd 2.4047164 0.0000000 0.0000000 0.0000000 2.4047164 0.0000000 0.0000000 0.0000000 2.7267253 2 In 3.0882357 0.0000000 0.0000000 0.0000000 3.0498098 0.0000000 0.0000000 0.0000000 2.6704385 3 In 3.0498098 0.0000000 0.0000000 0.0000000 3.0882357 0.0000000 0.0000000 0.0000000 2.6704385 4 Se -2.1356905 0.8188314 -0.5111304 0.8188314 -2.1356905 -0.5111304 -0.3827482 -0.3827482 -2.0169006 5 Se -2.1356905 -0.8188314 0.5111304 -0.8188314 -2.1356905 -0.5111304 0.3827482 -0.3827482 -2.0169006 6 Se -2.1356905 0.8188314 0.5111304 0.8188314 -2.1356905 0.5111304 0.3827482 0.3827482 -2.0169006 7 Se -2.1356905 -0.8188314 -0.5111304 -0.8188314 -2.1356905 0.5111304 -0.3827482 0.3827482 -2.0169006 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, 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[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:53:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:53:21]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42m (111) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.774948249999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.774948249999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.907067000000000 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 2 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 3 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 4 Se 0.72253643624619 0.72253643624619 0.77153847681808 78.960 5 Se 0.72253643624619 0.27746356375381 0.22846152318192 78.960 6 Se 0.27746356375381 0.27746356375381 0.77153847681808 78.960 7 Se 0.27746356375381 0.72253643624619 0.22846152318192 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.324844749999997 0.000000000000000 0.000000000000000 b 0.000000000000000 17.324844749999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.814133999999999 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.33333333333333 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.66666666666667 0.00000000000000 0.00000000000000 112.411 > 1 4 Cd 0.00000000000000 0.33333333333333 0.00000000000000 112.411 > 1 5 Cd 0.33333333333333 0.33333333333333 0.00000000000000 112.411 > 1 6 Cd 0.66666666666667 0.33333333333333 0.00000000000000 112.411 > 1 7 Cd 0.00000000000000 0.66666666666667 0.00000000000000 112.411 > 1 8 Cd 0.33333333333333 0.66666666666667 0.00000000000000 112.411 > 1 9 Cd 0.66666666666667 0.66666666666667 0.00000000000000 112.411 > 1 10 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 1 11 Cd 0.33333333333333 0.00000000000000 0.50000000000000 112.411 > 1 12 Cd 0.66666666666667 0.00000000000000 0.50000000000000 112.411 > 1 13 Cd 0.00000000000000 0.33333333333333 0.50000000000000 112.411 > 1 14 Cd 0.33333333333333 0.33333333333333 0.50000000000000 112.411 > 1 15 Cd 0.66666666666667 0.33333333333333 0.50000000000000 112.411 > 1 16 Cd 0.00000000000000 0.66666666666667 0.50000000000000 112.411 > 1 17 Cd 0.33333333333333 0.66666666666667 0.50000000000000 112.411 > 1 18 Cd 0.66666666666667 0.66666666666667 0.50000000000000 112.411 > 1 19 In 0.00000000000000 0.16666666666667 0.25000000000000 114.818 > 19 20 In 0.33333333333333 0.16666666666667 0.25000000000000 114.818 > 19 21 In 0.66666666666667 0.16666666666667 0.25000000000000 114.818 > 19 22 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 19 23 In 0.33333333333333 0.50000000000000 0.25000000000000 114.818 > 19 24 In 0.66666666666667 0.50000000000000 0.25000000000000 114.818 > 19 25 In 0.00000000000000 0.83333333333333 0.25000000000000 114.818 > 19 26 In 0.33333333333333 0.83333333333333 0.25000000000000 114.818 > 19 27 In 0.66666666666667 0.83333333333333 0.25000000000000 114.818 > 19 28 In 0.00000000000000 0.16666666666667 0.75000000000000 114.818 > 19 29 In 0.33333333333333 0.16666666666667 0.75000000000000 114.818 > 19 30 In 0.66666666666667 0.16666666666667 0.75000000000000 114.818 > 19 31 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 19 32 In 0.33333333333333 0.50000000000000 0.75000000000000 114.818 > 19 33 In 0.66666666666667 0.50000000000000 0.75000000000000 114.818 > 19 34 In 0.00000000000000 0.83333333333333 0.75000000000000 114.818 > 19 35 In 0.33333333333333 0.83333333333333 0.75000000000000 114.818 > 19 36 In 0.66666666666667 0.83333333333333 0.75000000000000 114.818 > 19 37 In 0.16666666666667 0.00000000000000 0.25000000000000 114.818 > 37 38 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 37 39 In 0.83333333333333 0.00000000000000 0.25000000000000 114.818 > 37 40 In 0.16666666666667 0.33333333333333 0.25000000000000 114.818 > 37 41 In 0.50000000000000 0.33333333333333 0.25000000000000 114.818 > 37 42 In 0.83333333333333 0.33333333333333 0.25000000000000 114.818 > 37 43 In 0.16666666666667 0.66666666666667 0.25000000000000 114.818 > 37 44 In 0.50000000000000 0.66666666666667 0.25000000000000 114.818 > 37 45 In 0.83333333333333 0.66666666666667 0.25000000000000 114.818 > 37 46 In 0.16666666666667 0.00000000000000 0.75000000000000 114.818 > 37 47 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 37 48 In 0.83333333333333 0.00000000000000 0.75000000000000 114.818 > 37 49 In 0.16666666666667 0.33333333333333 0.75000000000000 114.818 > 37 50 In 0.50000000000000 0.33333333333333 0.75000000000000 114.818 > 37 51 In 0.83333333333333 0.33333333333333 0.75000000000000 114.818 > 37 52 In 0.16666666666667 0.66666666666667 0.75000000000000 114.818 > 37 53 In 0.50000000000000 0.66666666666667 0.75000000000000 114.818 > 37 54 In 0.83333333333333 0.66666666666667 0.75000000000000 114.818 > 37 55 Se 0.24084547874873 0.24084547874873 0.38576923840904 78.960 > 55 56 Se 0.57417881208206 0.24084547874873 0.38576923840904 78.960 > 55 57 Se 0.90751214541540 0.24084547874873 0.38576923840904 78.960 > 55 58 Se 0.24084547874873 0.57417881208206 0.38576923840904 78.960 > 55 59 Se 0.57417881208206 0.57417881208206 0.38576923840904 78.960 > 55 60 Se 0.90751214541540 0.57417881208206 0.38576923840904 78.960 > 55 61 Se 0.24084547874873 0.90751214541540 0.38576923840904 78.960 > 55 62 Se 0.57417881208206 0.90751214541540 0.38576923840904 78.960 > 55 63 Se 0.90751214541540 0.90751214541540 0.38576923840904 78.960 > 55 64 Se 0.24084547874873 0.24084547874873 0.88576923840904 78.960 > 55 65 Se 0.57417881208206 0.24084547874873 0.88576923840904 78.960 > 55 66 Se 0.90751214541540 0.24084547874873 0.88576923840904 78.960 > 55 67 Se 0.24084547874873 0.57417881208206 0.88576923840904 78.960 > 55 68 Se 0.57417881208206 0.57417881208206 0.88576923840904 78.960 > 55 69 Se 0.90751214541540 0.57417881208206 0.88576923840904 78.960 > 55 70 Se 0.24084547874873 0.90751214541540 0.88576923840904 78.960 > 55 71 Se 0.57417881208206 0.90751214541540 0.88576923840904 78.960 > 55 72 Se 0.90751214541540 0.90751214541540 0.88576923840904 78.960 > 55 73 Se 0.24084547874873 0.09248785458460 0.11423076159096 78.960 > 73 74 Se 0.57417881208206 0.09248785458460 0.11423076159096 78.960 > 73 75 Se 0.90751214541540 0.09248785458460 0.11423076159096 78.960 > 73 76 Se 0.24084547874873 0.42582118791794 0.11423076159096 78.960 > 73 77 Se 0.57417881208206 0.42582118791794 0.11423076159096 78.960 > 73 78 Se 0.90751214541540 0.42582118791794 0.11423076159096 78.960 > 73 79 Se 0.24084547874873 0.75915452125127 0.11423076159096 78.960 > 73 80 Se 0.57417881208206 0.75915452125127 0.11423076159096 78.960 > 73 81 Se 0.90751214541540 0.75915452125127 0.11423076159096 78.960 > 73 82 Se 0.24084547874873 0.09248785458460 0.61423076159096 78.960 > 73 83 Se 0.57417881208206 0.09248785458460 0.61423076159096 78.960 > 73 84 Se 0.90751214541540 0.09248785458460 0.61423076159096 78.960 > 73 85 Se 0.24084547874873 0.42582118791794 0.61423076159096 78.960 > 73 86 Se 0.57417881208206 0.42582118791794 0.61423076159096 78.960 > 73 87 Se 0.90751214541540 0.42582118791794 0.61423076159096 78.960 > 73 88 Se 0.24084547874873 0.75915452125127 0.61423076159096 78.960 > 73 89 Se 0.57417881208206 0.75915452125127 0.61423076159096 78.960 > 73 90 Se 0.90751214541540 0.75915452125127 0.61423076159096 78.960 > 73 91 Se 0.09248785458460 0.09248785458460 0.38576923840904 78.960 > 91 92 Se 0.42582118791794 0.09248785458460 0.38576923840904 78.960 > 91 93 Se 0.75915452125127 0.09248785458460 0.38576923840904 78.960 > 91 94 Se 0.09248785458460 0.42582118791794 0.38576923840904 78.960 > 91 95 Se 0.42582118791794 0.42582118791794 0.38576923840904 78.960 > 91 96 Se 0.75915452125127 0.42582118791794 0.38576923840904 78.960 > 91 97 Se 0.09248785458460 0.75915452125127 0.38576923840904 78.960 > 91 98 Se 0.42582118791794 0.75915452125127 0.38576923840904 78.960 > 91 99 Se 0.75915452125127 0.75915452125127 0.38576923840904 78.960 > 91 100 Se 0.09248785458460 0.09248785458460 0.88576923840904 78.960 > 91 101 Se 0.42582118791794 0.09248785458460 0.88576923840904 78.960 > 91 102 Se 0.75915452125127 0.09248785458460 0.88576923840904 78.960 > 91 103 Se 0.09248785458460 0.42582118791794 0.88576923840904 78.960 > 91 104 Se 0.42582118791794 0.42582118791794 0.88576923840904 78.960 > 91 105 Se 0.75915452125127 0.42582118791794 0.88576923840904 78.960 > 91 106 Se 0.09248785458460 0.75915452125127 0.88576923840904 78.960 > 91 107 Se 0.42582118791794 0.75915452125127 0.88576923840904 78.960 > 91 108 Se 0.75915452125127 0.75915452125127 0.88576923840904 78.960 > 91 109 Se 0.09248785458460 0.24084547874873 0.11423076159096 78.960 > 109 110 Se 0.42582118791794 0.24084547874873 0.11423076159096 78.960 > 109 111 Se 0.75915452125127 0.24084547874873 0.11423076159096 78.960 > 109 112 Se 0.09248785458460 0.57417881208206 0.11423076159096 78.960 > 109 113 Se 0.42582118791794 0.57417881208206 0.11423076159096 78.960 > 109 114 Se 0.75915452125127 0.57417881208206 0.11423076159096 78.960 > 109 115 Se 0.09248785458460 0.90751214541540 0.11423076159096 78.960 > 109 116 Se 0.42582118791794 0.90751214541540 0.11423076159096 78.960 > 109 117 Se 0.75915452125127 0.90751214541540 0.11423076159096 78.960 > 109 118 Se 0.09248785458460 0.24084547874873 0.61423076159096 78.960 > 109 119 Se 0.42582118791794 0.24084547874873 0.61423076159096 78.960 > 109 120 Se 0.75915452125127 0.24084547874873 0.61423076159096 78.960 > 109 121 Se 0.09248785458460 0.57417881208206 0.61423076159096 78.960 > 109 122 Se 0.42582118791794 0.57417881208206 0.61423076159096 78.960 > 109 123 Se 0.75915452125127 0.57417881208206 0.61423076159096 78.960 > 109 124 Se 0.09248785458460 0.90751214541540 0.61423076159096 78.960 > 109 125 Se 0.42582118791794 0.90751214541540 0.61423076159096 78.960 > 109 126 Se 0.75915452125127 0.90751214541540 0.61423076159096 78.960 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.6513527 0.0000000 0.0000000 0.0000000 12.6513527 0.0000000 0.0000000 0.0000000 12.9057809 -------------------------- Born effective charges -------------------------- 1 Cd 2.4047164 0.0000000 0.0000000 0.0000000 2.4047164 0.0000000 0.0000000 0.0000000 2.7267253 2 In 3.0882357 0.0000000 0.0000000 0.0000000 3.0498098 0.0000000 0.0000000 0.0000000 2.6704385 3 In 3.0498098 0.0000000 0.0000000 0.0000000 3.0882357 0.0000000 0.0000000 0.0000000 2.6704385 4 Se -2.1356905 0.8188314 -0.5111304 0.8188314 -2.1356905 -0.5111304 -0.3827482 -0.3827482 -2.0169006 5 Se -2.1356905 -0.8188314 0.5111304 -0.8188314 -2.1356905 -0.5111304 0.3827482 -0.3827482 -2.0169006 6 Se -2.1356905 0.8188314 0.5111304 0.8188314 -2.1356905 0.5111304 0.3827482 0.3827482 -2.0169006 7 Se -2.1356905 -0.8188314 -0.5111304 -0.8188314 -2.1356905 0.5111304 -0.3827482 0.3827482 -2.0169006 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 8 ] 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: 0.71, Number of G-points: 297, Lambda: 0.27 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.478 ( 0.000 0.000 0.000) 0.000 1.478 ( -0.000 0.000 0.000) 0.000 1.597 ( -0.000 -0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.777 ( 0.000 0.000 0.000) 0.000 5.244 ( 0.000 0.000 0.000) 0.000 5.244 ( -0.000 0.000 0.000) 0.000 5.336 ( 0.000 0.000 0.000) 0.000 5.336 ( 0.000 0.000 0.000) 0.000 5.422 ( 0.000 0.000 0.000) 0.000 5.485 ( 0.000 0.000 0.000) 0.000 6.146 ( 0.000 0.000 0.000) 0.000 6.146 ( -0.000 0.000 0.000) 0.000 6.158 ( 0.000 0.000 0.000) 0.000 6.315 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 18.556 0.000 0.000) 18.556 0.434 ( 21.554 0.000 0.000) 21.554 0.596 ( 29.697 0.000 0.000) 29.697 1.506 ( 2.463 0.000 0.000) 2.463 1.530 ( 5.056 0.000 0.000) 5.056 1.593 ( -0.206 0.000 0.000) 0.206 1.981 ( -0.691 0.000 0.000) 0.691 2.349 ( 0.874 0.000 0.000) 0.874 2.403 ( 3.319 0.000 0.000) 3.319 4.111 ( -2.572 0.000 0.000) 2.572 4.781 ( 0.451 0.000 0.000) 0.451 5.099 ( -11.800 0.000 0.000) 11.800 5.239 ( -0.824 0.000 0.000) 0.824 5.338 ( 0.623 0.000 0.000) 0.623 5.396 ( -4.530 0.000 0.000) 4.530 5.575 ( 8.052 0.000 0.000) 8.052 5.828 ( 4.563 0.000 0.000) 4.563 6.135 ( -1.078 0.000 0.000) 1.078 6.158 ( -0.157 0.000 0.000) 0.157 6.278 ( -3.583 0.000 0.000) 3.583 6.482 ( 4.367 0.000 0.000) 4.367 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 15.493 0.000 0.000) 15.493 0.814 ( 17.593 0.000 0.000) 17.593 1.119 ( 24.114 0.000 0.000) 24.114 1.532 ( -0.432 0.000 0.000) 0.432 1.608 ( 1.704 0.000 0.000) 1.704 1.649 ( 6.631 0.000 0.000) 6.631 1.977 ( 0.728 0.000 0.000) 0.728 2.367 ( 0.747 0.000 0.000) 0.747 2.483 ( 4.607 0.000 0.000) 4.607 4.052 ( -3.202 0.000 0.000) 3.202 4.794 ( 0.846 0.000 0.000) 0.846 4.850 ( -13.451 0.000 0.000) 13.451 5.205 ( -2.604 0.000 0.000) 2.604 5.297 ( -5.074 0.000 0.000) 5.074 5.370 ( 2.672 0.000 0.000) 2.672 5.734 ( 8.155 0.000 0.000) 8.155 5.928 ( 5.447 0.000 0.000) 5.447 6.100 ( -3.021 0.000 0.000) 3.021 6.145 ( -1.481 0.000 0.000) 1.481 6.199 ( -3.387 0.000 0.000) 3.387 6.581 ( 5.304 0.000 0.000) 5.304 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 11.016 0.000 0.000) 11.016 1.098 ( 11.592 0.000 0.000) 11.592 1.503 ( 15.320 0.000 0.000) 15.320 1.510 ( -1.198 0.000 0.000) 1.198 1.619 ( -1.014 0.000 0.000) 1.014 1.764 ( 4.912 0.000 0.000) 4.912 2.017 ( 3.232 0.000 0.000) 3.232 2.373 ( -0.139 0.000 0.000) 0.139 2.565 ( 3.659 0.000 0.000) 3.659 4.002 ( -1.755 0.000 0.000) 1.755 4.604 ( -11.406 0.000 0.000) 11.406 4.813 ( 1.015 0.000 0.000) 1.015 5.150 ( -2.762 0.000 0.000) 2.762 5.215 ( -3.266 0.000 0.000) 3.266 5.434 ( 3.731 0.000 0.000) 3.731 5.876 ( 6.207 0.000 0.000) 6.207 6.003 ( -6.267 0.000 0.000) 6.267 6.027 ( 4.637 0.000 0.000) 4.637 6.113 ( -1.326 0.000 0.000) 1.326 6.170 ( -0.463 0.000 0.000) 0.463 6.667 ( 3.343 0.000 0.000) 3.343 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 4.727 0.000 0.000) 4.727 1.243 ( 3.307 0.000 0.000) 3.307 1.512 ( 1.904 0.000 0.000) 1.904 1.573 ( -3.414 0.000 0.000) 3.414 1.699 ( 5.040 0.000 0.000) 5.040 1.829 ( 1.749 0.000 0.000) 1.749 2.075 ( 1.999 0.000 0.000) 1.999 2.365 ( -0.422 0.000 0.000) 0.422 2.616 ( 1.450 0.000 0.000) 1.450 3.985 ( -0.228 0.000 0.000) 0.228 4.441 ( -4.768 0.000 0.000) 4.768 4.829 ( 0.529 0.000 0.000) 0.529 5.110 ( -1.214 0.000 0.000) 1.214 5.174 ( -1.067 0.000 0.000) 1.067 5.498 ( 2.289 0.000 0.000) 2.289 5.900 ( -3.430 0.000 0.000) 3.430 5.959 ( 2.173 0.000 0.000) 2.173 6.096 ( -0.461 0.000 0.000) 0.461 6.096 ( 2.164 0.000 0.000) 2.164 6.166 ( -0.084 0.000 0.000) 0.084 6.707 ( 0.914 0.000 0.000) 0.914 ======================= Grid point 10 (6/75) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 9.598 9.598 0.000) 13.573 0.587 ( 14.457 14.457 0.000) 20.445 0.895 ( 21.127 21.127 0.000) 29.879 1.489 ( 0.367 0.367 0.000) 0.518 1.591 ( -0.052 -0.052 0.000) 0.073 1.599 ( 4.399 4.399 0.000) 6.221 1.987 ( 0.612 0.612 0.000) 0.865 2.343 ( -0.485 -0.485 0.000) 0.686 2.440 ( 3.505 3.505 0.000) 4.957 4.090 ( -2.002 -2.002 0.000) 2.831 4.791 ( 0.869 0.869 0.000) 1.229 5.060 ( -7.813 -7.813 0.000) 11.050 5.108 ( -5.136 -5.136 0.000) 7.263 5.360 ( 1.303 1.303 0.000) 1.843 5.510 ( 2.681 2.681 0.000) 3.792 5.537 ( 1.524 1.524 0.000) 2.155 5.820 ( 1.688 1.688 0.000) 2.387 6.142 ( -0.562 -0.562 0.000) 0.795 6.211 ( 2.523 2.523 0.000) 3.568 6.248 ( -2.965 -2.965 0.000) 4.193 6.479 ( 1.786 1.786 0.000) 2.526 ======================= Grid point 11 (7/75) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 15.569 -4.511 0.000) 16.209 0.851 ( 12.747 12.083 0.000) 17.564 1.286 ( 17.857 12.853 0.000) 22.002 1.525 ( 3.069 -2.998 0.000) 4.290 1.579 ( -0.923 1.393 0.000) 1.671 1.681 ( 3.570 1.611 0.000) 3.917 2.010 ( 1.963 2.816 0.000) 3.432 2.327 ( -1.393 -3.588 0.000) 3.849 2.527 ( 5.276 3.988 0.000) 6.614 4.045 ( -2.361 -0.582 0.000) 2.432 4.809 ( -0.705 1.175 0.000) 1.370 4.840 ( -10.396 -0.963 0.000) 10.441 5.061 ( -2.002 -9.073 0.000) 9.291 5.375 ( -0.298 2.092 0.000) 2.113 5.442 ( -2.979 7.401 0.000) 7.978 5.682 ( 7.750 -4.803 0.000) 9.118 5.880 ( 3.626 -2.334 0.000) 4.312 6.115 ( -3.125 0.289 0.000) 3.138 6.178 ( -3.080 -2.163 0.000) 3.763 6.223 ( -0.224 5.954 0.000) 5.959 6.556 ( 5.020 -1.775 0.000) 5.325 ======================= Grid point 12 (8/75) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 13.442 -5.414 0.000) 14.491 1.068 ( 9.552 7.496 0.000) 12.142 1.482 ( 0.791 1.011 0.000) 1.284 1.573 ( 0.265 -0.932 0.000) 0.969 1.630 ( 8.307 2.212 0.000) 8.596 1.736 ( 2.676 0.539 0.000) 2.729 2.062 ( 3.217 3.231 0.000) 4.559 2.286 ( -2.741 -7.473 0.000) 7.960 2.630 ( 4.971 5.161 0.000) 7.165 4.010 ( -1.184 0.853 0.000) 1.460 4.611 ( -10.164 0.668 0.000) 10.186 4.842 ( 1.372 2.840 0.000) 3.154 5.024 ( -1.742 -7.862 0.000) 8.052 5.324 ( -3.442 6.073 0.000) 6.981 5.448 ( 2.349 1.320 0.000) 2.694 5.814 ( 5.719 -6.017 0.000) 8.301 5.935 ( 1.641 -4.068 0.000) 4.386 6.013 ( -6.171 0.047 0.000) 6.172 6.152 ( -0.588 -1.708 0.000) 1.807 6.232 ( 1.517 7.360 0.000) 7.515 6.640 ( 3.330 -2.395 0.000) 4.102 ======================= Grid point 13 (9/75) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 4.014 6.957 0.000) 8.032 1.238 ( 7.810 -1.906 0.000) 8.039 1.442 ( -3.198 -5.626 0.000) 6.471 1.560 ( -1.112 0.962 0.000) 1.470 1.733 ( 2.098 -4.900 0.000) 5.330 1.797 ( 2.657 4.056 0.000) 4.849 2.116 ( 1.820 2.620 0.000) 3.190 2.235 ( -2.001 -10.780 0.000) 10.964 2.702 ( 2.155 6.281 0.000) 6.641 3.999 ( -0.111 1.538 0.000) 1.542 4.467 ( -4.127 2.534 0.000) 4.843 4.863 ( 0.670 3.503 0.000) 3.566 4.998 ( -0.789 -7.092 0.000) 7.136 5.276 ( -1.358 6.140 0.000) 6.288 5.495 ( 1.814 -0.494 0.000) 1.880 5.892 ( 1.318 -4.893 0.000) 5.067 5.917 ( -1.758 -1.967 0.000) 2.638 5.946 ( -0.520 -4.257 0.000) 4.289 6.143 ( -0.317 -2.357 0.000) 2.379 6.268 ( 1.457 8.294 0.000) 8.421 6.680 ( 0.907 -2.548 0.000) 2.704 ======================= Grid point 20 (10/75) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 4.243 4.243 0.000) 6.000 1.085 ( 11.123 11.123 0.000) 15.730 1.467 ( -1.775 -1.775 0.000) 2.510 1.511 ( 8.343 8.343 0.000) 11.799 1.618 ( 1.417 1.417 0.000) 2.004 1.724 ( 3.877 3.877 0.000) 5.483 2.064 ( 2.586 2.586 0.000) 3.657 2.237 ( -5.715 -5.715 0.000) 8.082 2.623 ( 5.740 5.740 0.000) 8.117 4.035 ( -0.297 -0.297 0.000) 0.419 4.768 ( -6.176 -6.176 0.000) 8.735 4.847 ( 1.084 1.084 0.000) 1.533 4.933 ( -2.558 -2.558 0.000) 3.618 5.399 ( 0.532 0.532 0.000) 0.753 5.565 ( -0.465 -0.465 0.000) 0.657 5.595 ( 1.688 1.688 0.000) 2.387 5.862 ( 0.046 0.046 0.000) 0.065 6.109 ( -3.981 -3.981 0.000) 5.629 6.118 ( -0.972 -0.972 0.000) 1.375 6.309 ( 2.796 2.796 0.000) 3.954 6.552 ( 1.786 1.786 0.000) 2.525 ======================= Grid point 21 (11/75) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 11.714 -5.560 0.000) 12.967 1.261 ( 6.890 10.233 0.000) 12.337 1.455 ( 0.024 -4.689 0.000) 4.689 1.556 ( -1.747 0.943 0.000) 1.985 1.649 ( 0.940 0.480 0.000) 1.055 1.826 ( 5.440 6.401 0.000) 8.400 2.100 ( -2.498 -3.641 0.000) 4.415 2.122 ( -2.176 -5.229 0.000) 5.664 2.735 ( 5.430 5.501 0.000) 7.729 4.037 ( 0.446 2.014 0.000) 2.063 4.627 ( -7.081 0.769 0.000) 7.122 4.856 ( 0.172 -5.530 0.000) 5.533 4.940 ( 1.616 3.422 0.000) 3.784 5.403 ( -0.164 1.417 0.000) 1.427 5.486 ( -3.274 2.718 0.000) 4.255 5.694 ( 4.695 -5.443 0.000) 7.188 5.864 ( -0.192 -3.549 0.000) 3.554 6.009 ( -5.276 -0.612 0.000) 5.311 6.102 ( -1.277 -3.392 0.000) 3.624 6.358 ( 2.827 5.465 0.000) 6.153 6.600 ( 2.329 -1.192 0.000) 2.617 ======================= Grid point 22 (12/75) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 12.298 -8.702 0.000) 15.066 1.336 ( -0.059 5.234 0.000) 5.235 1.395 ( -5.776 2.020 0.000) 6.119 1.566 ( 3.362 -3.478 0.000) 4.838 1.631 ( -2.541 -1.037 0.000) 2.744 1.901 ( 2.159 5.287 0.000) 5.711 1.998 ( -3.722 -12.823 0.000) 13.352 2.147 ( 1.034 0.027 0.000) 1.034 2.813 ( 2.263 4.952 0.000) 5.445 4.047 ( 0.434 3.557 0.000) 3.583 4.526 ( -2.870 3.262 0.000) 4.345 4.859 ( 0.080 -6.839 0.000) 6.840 4.965 ( 0.774 6.541 0.000) 6.586 5.382 ( -1.250 4.710 0.000) 4.873 5.469 ( 0.546 -2.491 0.000) 2.551 5.764 ( 2.480 -5.461 0.000) 5.998 5.844 ( -1.767 -5.937 0.000) 6.195 5.935 ( -1.918 0.874 0.000) 2.108 6.078 ( -0.819 -4.180 0.000) 4.260 6.409 ( 1.864 6.305 0.000) 6.575 6.627 ( 0.539 -2.443 0.000) 2.502 ======================= Grid point 30 (13/75) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 3.400 3.400 0.000) 4.808 1.372 ( -2.861 -2.861 0.000) 4.046 1.437 ( 7.311 7.311 0.000) 10.339 1.530 ( -3.951 -3.951 0.000) 5.587 1.669 ( 0.865 0.865 0.000) 1.224 1.907 ( -10.318 -10.318 0.000) 14.592 1.936 ( 4.525 4.525 0.000) 6.400 2.121 ( 0.117 0.117 0.000) 0.165 2.831 ( 4.240 4.240 0.000) 5.996 4.085 ( 2.829 2.829 0.000) 4.000 4.625 ( -1.449 -1.449 0.000) 2.049 4.758 ( -3.203 -3.203 0.000) 4.530 5.034 ( 5.049 5.049 0.000) 7.141 5.401 ( -0.599 -0.599 0.000) 0.847 5.510 ( -1.582 -1.582 0.000) 2.237 5.638 ( 0.364 0.364 0.000) 0.515 5.797 ( -3.370 -3.370 0.000) 4.766 5.987 ( -1.822 -1.822 0.000) 2.576 6.032 ( -3.288 -3.288 0.000) 4.650 6.445 ( 3.879 3.879 0.000) 5.486 6.596 ( 0.307 0.307 0.000) 0.434 ======================= Grid point 31 (14/75) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 7.231 -5.270 0.000) 8.948 1.325 ( -2.715 -2.615 0.000) 3.769 1.431 ( -4.162 -4.839 0.000) 6.382 1.550 ( 3.989 6.305 0.000) 7.461 1.657 ( -1.850 0.934 0.000) 2.072 1.758 ( -4.031 -10.506 0.000) 11.253 1.994 ( 1.527 3.886 0.000) 4.175 2.124 ( 0.127 -2.102 0.000) 2.106 2.889 ( 1.596 2.937 0.000) 3.343 4.132 ( 1.594 5.000 0.000) 5.248 4.583 ( -1.777 2.466 0.000) 3.039 4.732 ( -0.232 -6.062 0.000) 6.066 5.110 ( 2.382 8.078 0.000) 8.422 5.397 ( -0.012 -3.533 0.000) 3.533 5.462 ( -1.839 2.637 0.000) 3.215 5.674 ( 2.279 -5.651 0.000) 6.093 5.737 ( -2.752 -3.417 0.000) 4.387 5.946 ( -1.589 0.170 0.000) 1.598 5.993 ( -0.889 -4.171 0.000) 4.265 6.508 ( 2.278 3.930 0.000) 4.542 6.595 ( -0.419 -0.897 0.000) 0.990 ======================= Grid point 40 (15/75) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( -0.324 -0.324 0.000) 0.458 1.288 ( -0.374 -0.374 0.000) 0.528 1.334 ( -4.287 -4.287 0.000) 6.062 1.572 ( -4.662 -4.662 0.000) 6.593 1.658 ( 3.791 3.791 0.000) 5.362 1.697 ( -0.106 -0.106 0.000) 0.150 2.043 ( 0.924 0.924 0.000) 1.306 2.087 ( -1.018 -1.018 0.000) 1.440 2.927 ( 0.963 0.963 0.000) 1.363 4.218 ( 3.032 3.032 0.000) 4.288 4.613 ( 0.225 0.225 0.000) 0.318 4.642 ( -2.404 -2.404 0.000) 3.400 5.253 ( 5.574 5.574 0.000) 7.883 5.342 ( -1.593 -1.593 0.000) 2.253 5.493 ( 0.249 0.249 0.000) 0.351 5.556 ( -4.540 -4.540 0.000) 6.421 5.711 ( -0.303 -0.303 0.000) 0.428 5.920 ( -1.811 -1.811 0.000) 2.561 5.957 ( -0.137 -0.137 0.000) 0.193 6.562 ( 1.745 1.745 0.000) 2.468 6.584 ( -0.497 -0.497 0.000) 0.703 ======================= Grid point 81 (16/75) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 0.000 0.000 17.347) 17.347 0.383 ( 0.000 0.000 17.347) 17.347 0.591 ( 0.000 0.000 26.646) 26.646 1.480 ( 0.000 0.000 0.153) 0.153 1.480 ( 0.000 0.000 0.153) 0.153 1.639 ( 0.000 0.000 3.752) 3.752 2.108 ( 0.000 0.000 2.607) 2.607 2.349 ( 0.000 0.000 0.817) 0.817 2.349 ( 0.000 0.000 0.817) 0.817 4.128 ( 0.000 0.000 -0.800) 0.800 4.842 ( 0.000 0.000 -7.027) 7.027 5.223 ( 0.000 0.000 -1.855) 1.855 5.223 ( 0.000 0.000 -1.855) 1.855 5.358 ( 0.000 0.000 2.045) 2.045 5.358 ( 0.000 0.000 2.045) 2.045 5.454 ( 0.000 0.000 2.656) 2.656 5.456 ( 0.000 0.000 -2.470) 2.470 6.125 ( 0.000 0.000 -1.915) 1.915 6.125 ( 0.000 0.000 -1.915) 1.915 6.193 ( 0.000 0.000 2.970) 2.970 6.769 ( 0.000 0.000 3.631) 3.631 ======================= Grid point 82 (17/75) ======================= q-point: ( 0.11 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 9.310 0.000 9.627) 13.393 0.636 ( 17.563 0.000 12.646) 21.642 0.863 ( 20.146 0.000 17.696) 26.814 1.505 ( 2.246 0.000 -0.118) 2.249 1.527 ( 4.076 0.000 -0.117) 4.078 1.636 ( 0.240 0.000 3.550) 3.558 2.038 ( -3.994 0.000 3.484) 5.299 2.355 ( 0.568 0.000 0.588) 0.818 2.413 ( 4.654 0.000 1.098) 4.782 4.105 ( -2.194 0.000 -0.447) 2.239 4.782 ( -2.740 0.000 -3.179) 4.197 5.083 ( -11.283 0.000 -1.073) 11.334 5.225 ( -0.730 0.000 -1.545) 1.708 5.349 ( -2.538 0.000 -2.273) 3.407 5.364 ( 0.770 0.000 2.188) 2.320 5.525 ( 7.728 0.000 -3.678) 8.558 5.678 ( 12.322 0.000 -3.734) 12.875 6.118 ( -0.718 0.000 -1.759) 1.899 6.175 ( 0.799 0.000 0.165) 0.816 6.219 ( 5.168 0.000 -0.841) 5.237 6.649 ( -8.357 0.000 7.513) 11.238 ======================= Grid point 83 (18/75) ======================= q-point: ( 0.22 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 14.546 0.000 -0.421) 14.552 0.955 ( 15.152 0.000 10.696) 18.546 1.242 ( 17.594 0.000 9.297) 19.900 1.535 ( 0.296 0.000 0.197) 0.355 1.597 ( 3.334 0.000 -0.753) 3.418 1.686 ( 4.600 0.000 3.184) 5.594 1.988 ( -1.056 0.000 0.838) 1.348 2.366 ( 0.418 0.000 0.097) 0.429 2.504 ( 4.497 0.000 1.665) 4.795 4.055 ( -2.643 0.000 0.414) 2.675 4.738 ( -3.383 0.000 -4.810) 5.881 4.868 ( -9.409 0.000 0.653) 9.432 5.196 ( -2.125 0.000 -0.855) 2.291 5.269 ( -4.598 0.000 -1.802) 4.939 5.401 ( 2.885 0.000 2.824) 4.038 5.684 ( 8.113 0.000 -4.157) 9.116 5.851 ( 6.414 0.000 -3.654) 7.381 6.099 ( -1.213 0.000 -1.087) 1.629 6.159 ( -2.050 0.000 1.655) 2.635 6.291 ( 0.178 0.000 4.019) 4.023 6.558 ( 0.126 0.000 -0.243) 0.274 ======================= Grid point 84 (19/75) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 12.467 0.000 -1.883) 12.608 1.205 ( 10.463 0.000 8.788) 13.664 1.438 ( 1.009 0.000 -1.571) 1.867 1.581 ( 4.536 0.000 2.693) 5.275 1.664 ( 4.571 0.000 2.520) 5.220 1.763 ( 3.072 0.000 0.877) 3.195 2.002 ( 2.213 0.000 -1.579) 2.718 2.369 ( -0.099 0.000 -0.161) 0.189 2.577 ( 2.939 0.000 1.005) 3.107 4.015 ( -1.311 0.000 1.325) 1.864 4.592 ( -9.277 0.000 -1.072) 9.339 4.792 ( -0.497 0.000 -2.198) 2.253 5.152 ( -2.214 0.000 0.033) 2.214 5.192 ( -3.215 0.000 -1.649) 3.613 5.470 ( 3.981 0.000 3.237) 5.131 5.823 ( 6.002 0.000 -4.395) 7.439 5.938 ( 2.592 0.000 -3.726) 4.538 6.058 ( -3.733 0.000 2.274) 4.371 6.106 ( -2.004 0.000 -0.474) 2.059 6.273 ( -0.490 0.000 6.923) 6.940 6.607 ( 3.100 0.000 -5.165) 6.024 ======================= Grid point 85 (20/75) ======================= q-point: ( 0.44 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 7.030 0.000 1.176) 7.128 1.319 ( 0.223 0.000 4.903) 4.908 1.440 ( 1.970 0.000 -3.791) 4.272 1.585 ( -2.057 0.000 2.172) 2.992 1.767 ( 3.545 0.000 3.411) 4.919 1.808 ( 1.403 0.000 -1.235) 1.869 2.043 ( 1.306 0.000 -3.078) 3.344 2.366 ( -0.081 0.000 0.268) 0.280 2.614 ( 0.965 0.000 0.046) 0.966 4.004 ( -0.105 0.000 1.812) 1.815 4.456 ( -4.007 0.000 1.396) 4.243 4.793 ( 0.181 0.000 -3.548) 3.553 5.120 ( -0.925 0.000 0.766) 1.201 5.149 ( -1.133 0.000 -1.829) 2.151 5.538 ( 2.466 0.000 3.664) 4.417 5.896 ( 0.858 0.000 -2.404) 2.552 5.944 ( -0.714 0.000 -1.247) 1.437 6.009 ( -0.403 0.000 -2.173) 2.210 6.089 ( -0.320 0.000 -0.896) 0.951 6.276 ( 0.387 0.000 6.325) 6.337 6.647 ( 1.036 0.000 -5.370) 5.469 ======================= Grid point 91 (21/75) ======================= q-point: ( 0.11 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 9.187 9.187 6.066) 14.339 0.567 ( 6.333 6.333 9.053) 12.735 1.140 ( 17.694 17.694 14.100) 28.723 1.477 ( -0.321 -0.321 -0.910) 1.017 1.600 ( 4.249 4.249 0.174) 6.011 1.628 ( -0.314 -0.314 3.068) 3.100 2.021 ( -1.098 -1.098 2.413) 2.869 2.350 ( -0.595 -0.595 0.606) 1.036 2.461 ( 4.322 4.322 1.809) 6.375 4.088 ( -1.605 -1.605 -0.078) 2.271 4.770 ( -0.743 -0.743 -3.571) 3.723 5.040 ( -7.545 -7.545 -1.735) 10.810 5.101 ( -4.672 -4.672 -0.098) 6.608 5.379 ( 1.099 1.099 1.753) 2.342 5.449 ( 3.348 3.348 -3.923) 6.149 5.518 ( 1.793 1.793 -1.603) 2.999 5.746 ( 5.482 5.482 -3.165) 8.374 6.144 ( 0.075 0.075 -0.804) 0.811 6.207 ( 2.384 2.384 -3.093) 4.575 6.215 ( 1.588 1.588 1.193) 2.543 6.584 ( -4.928 -4.928 6.918) 9.819 ======================= Grid point 92 (22/75) ======================= q-point: ( 0.22 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 13.302 5.224 -2.505) 14.509 0.814 ( 13.662 -4.811 6.154) 15.737 1.441 ( 12.072 13.154 9.812) 20.372 1.495 ( 1.864 -3.367 -1.808) 4.252 1.609 ( 0.424 1.481 1.696) 2.291 1.691 ( 3.669 0.103 1.209) 3.865 2.013 ( 0.514 2.117 0.168) 2.185 2.328 ( -1.856 -3.455 0.114) 3.924 2.559 ( 5.568 5.046 2.761) 8.005 4.053 ( -1.779 -0.143 0.820) 1.964 4.748 ( -3.209 0.969 -4.866) 5.909 4.853 ( -7.831 -1.964 -0.049) 8.074 5.058 ( -1.662 -7.764 -0.009) 7.940 5.384 ( -2.565 4.223 -0.038) 4.941 5.429 ( 0.332 4.273 0.030) 4.286 5.638 ( 7.105 -4.131 -3.297) 8.855 5.844 ( 4.351 -0.344 -2.112) 4.848 6.130 ( -1.346 1.087 0.209) 1.743 6.184 ( -2.062 3.013 0.160) 3.654 6.277 ( 0.693 -1.150 3.357) 3.615 6.534 ( 0.885 -1.837 -0.474) 2.093 ======================= Grid point 93 (23/75) ======================= q-point: ( 0.33 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 10.745 5.237 -3.713) 12.517 1.074 ( 13.295 -9.622 4.015) 16.896 1.489 ( -2.044 1.721 -1.280) 2.963 1.557 ( 1.243 -1.573 2.003) 2.835 1.693 ( 4.412 -0.858 2.020) 4.928 1.752 ( 4.072 3.313 2.483) 5.807 2.041 ( 2.130 2.671 -2.089) 4.004 2.278 ( -3.150 -7.520 -0.599) 8.175 2.662 ( 4.728 6.818 2.859) 8.776 4.028 ( -0.720 1.336 1.765) 2.328 4.604 ( -8.445 1.145 -0.643) 8.547 4.808 ( 0.286 1.293 -3.189) 3.453 5.028 ( -1.353 -6.526 0.380) 6.676 5.312 ( -3.606 6.500 -1.101) 7.514 5.472 ( 3.133 0.085 2.338) 3.910 5.755 ( 4.757 -5.812 -4.309) 8.659 5.905 ( 1.907 -2.611 -1.935) 3.768 6.068 ( -5.004 0.527 3.420) 6.084 6.155 ( -0.533 2.647 -0.704) 2.790 6.276 ( 0.433 1.164 4.452) 4.622 6.586 ( 3.011 -1.825 -4.646) 5.829 ======================= Grid point 94 (24/75) ======================= q-point: ( 0.44 0.11 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 4.502 1.437 -1.093) 4.850 1.307 ( 10.025 -3.666 1.823) 10.828 1.436 ( -3.183 0.682 -1.464) 3.569 1.532 ( -3.274 -2.605 1.494) 4.443 1.730 ( 0.864 -6.255 -1.572) 6.507 1.829 ( 2.357 4.284 2.506) 5.494 2.078 ( 1.227 1.967 -3.523) 4.217 2.223 ( -1.914 -11.058 -0.868) 11.256 2.728 ( 1.912 8.262 2.495) 8.840 4.023 ( 0.021 2.043 2.270) 3.054 4.484 ( -3.433 2.675 1.509) 4.607 4.816 ( 0.349 2.144 -4.157) 4.690 5.009 ( -0.560 -5.599 0.704) 5.671 5.262 ( -1.395 6.118 -1.141) 6.378 5.529 ( 2.105 -1.143 3.122) 3.935 5.815 ( 1.558 -6.671 -4.784) 8.356 5.916 ( -0.687 -3.034 -1.212) 3.339 5.989 ( -2.049 0.049 3.135) 3.745 6.151 ( -0.099 1.700 -0.186) 1.713 6.294 ( 0.894 3.001 2.884) 4.257 6.625 ( 0.997 -2.058 -4.903) 5.410 ======================= Grid point 101 (25/75) ======================= q-point: ( 0.22 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 3.050 3.050 2.983) 5.244 0.958 ( 10.232 10.232 -6.776) 15.979 1.437 ( -1.894 -1.894 -2.550) 3.698 1.629 ( 0.315 0.315 0.861) 0.969 1.630 ( 3.200 3.200 6.055) 7.560 1.727 ( 5.969 5.969 1.119) 8.515 2.052 ( 1.666 1.666 -1.243) 2.663 2.239 ( -5.857 -5.857 0.012) 8.283 2.677 ( 6.705 6.705 4.652) 10.561 4.054 ( 0.352 0.352 1.813) 1.879 4.763 ( -5.708 -5.708 -0.385) 8.081 4.775 ( 0.332 0.332 -5.496) 5.516 4.966 ( -1.572 -1.572 1.793) 2.856 5.412 ( 0.452 0.452 1.201) 1.360 5.541 ( 1.491 1.491 -3.876) 4.413 5.553 ( -0.377 -0.377 -1.076) 1.201 5.845 ( 0.303 0.303 -1.116) 1.195 6.132 ( -0.840 -0.840 1.032) 1.573 6.190 ( -2.891 -2.891 5.522) 6.870 6.291 ( 2.432 2.432 -1.505) 3.754 6.519 ( 0.856 0.856 -2.340) 2.635 ======================= Grid point 102 (26/75) ======================= q-point: ( 0.33 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 11.082 -6.727 1.649) 13.068 1.140 ( 8.124 8.065 -7.974) 13.950 1.428 ( 0.718 -5.385 -3.001) 6.206 1.582 ( -3.230 2.299 0.972) 4.082 1.659 ( -0.533 -1.950 0.953) 2.235 1.845 ( 4.637 4.510 1.188) 6.577 2.069 ( -1.512 -1.182 -2.899) 3.477 2.116 ( -4.738 -7.870 -0.623) 9.207 2.800 ( 5.633 7.059 5.597) 10.625 4.067 ( 0.937 2.708 2.835) 4.031 4.630 ( -6.166 1.338 0.318) 6.317 4.802 ( 1.338 -2.838 -4.024) 5.102 4.964 ( 0.614 0.977 1.222) 1.681 5.410 ( -1.338 2.678 0.270) 3.006 5.474 ( -1.590 0.989 -0.629) 1.976 5.642 ( 3.962 -5.415 -3.569) 7.600 5.847 ( -0.383 -3.401 -1.167) 3.616 6.074 ( -4.681 -0.109 3.398) 5.785 6.144 ( -1.460 -3.028 4.483) 5.603 6.339 ( 2.701 4.363 -1.541) 5.357 6.556 ( 2.124 -0.855 -3.899) 4.522 ======================= Grid point 103 (27/75) ======================= q-point: ( 0.44 0.22 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 9.923 -7.715 -0.258) 12.573 1.243 ( 1.532 1.825 -5.033) 5.569 1.452 ( 1.861 -1.740 -2.448) 3.533 1.516 ( -3.753 1.136 0.654) 3.975 1.624 ( -1.930 -3.377 -0.958) 4.006 1.897 ( 0.982 2.084 -1.093) 2.550 1.975 ( -3.674 -11.887 -2.013) 12.604 2.110 ( 0.601 -0.763 -3.210) 3.354 2.878 ( 2.176 6.873 5.616) 9.139 4.084 ( 0.560 4.227 3.335) 5.413 4.546 ( -2.311 3.476 1.787) 4.540 4.821 ( 0.498 -3.286 -3.204) 4.616 4.976 ( 0.422 3.654 0.528) 3.716 5.368 ( -1.647 4.925 -1.416) 5.383 5.484 ( 1.119 -3.635 1.558) 4.110 5.699 ( 1.820 -4.836 -4.063) 6.573 5.828 ( -1.190 -5.839 -1.132) 6.066 5.999 ( -2.291 0.459 3.615) 4.304 6.123 ( -0.641 -3.266 4.184) 5.346 6.386 ( 1.664 5.358 -1.960) 5.943 6.583 ( 0.616 -2.003 -4.048) 4.559 ======================= Grid point 111 (28/75) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 3.028 3.028 0.455) 4.306 1.288 ( 6.299 6.299 -9.560) 13.067 1.343 ( -2.719 -2.719 -2.797) 4.754 1.580 ( -2.958 -2.958 1.406) 4.414 1.637 ( -0.122 -0.122 -2.434) 2.440 1.905 ( -10.363 -10.363 -0.470) 14.663 1.908 ( 2.089 2.089 -2.383) 3.796 2.082 ( -0.312 -0.312 -3.655) 3.682 2.919 ( 5.046 5.046 7.358) 10.249 4.127 ( 3.289 3.289 3.872) 6.052 4.638 ( -1.011 -1.011 1.149) 1.834 4.745 ( -1.715 -1.715 -1.165) 2.690 5.027 ( 4.262 4.262 -0.771) 6.076 5.410 ( -0.868 -0.868 0.815) 1.474 5.505 ( -1.161 -1.161 -0.311) 1.672 5.571 ( 0.196 0.196 -5.042) 5.050 5.779 ( -3.629 -3.629 -0.961) 5.222 6.048 ( -3.237 -3.237 1.387) 4.783 6.085 ( -1.818 -1.818 7.251) 7.693 6.417 ( 3.658 3.658 -2.593) 5.786 6.555 ( 0.395 0.395 -3.700) 3.742 ======================= Grid point 112 (29/75) ======================= q-point: ( 0.44 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 6.833 -5.182 -0.155) 8.577 1.281 ( -2.864 0.229 -4.144) 5.043 1.379 ( 1.214 -4.271 -4.726) 6.485 1.543 ( 0.931 2.018 -0.656) 2.318 1.616 ( -2.124 0.909 -3.153) 3.909 1.736 ( -5.663 -10.548 -1.915) 12.124 1.934 ( 0.613 0.584 -5.145) 5.215 2.078 ( -0.082 -2.358 -4.065) 4.700 2.986 ( 1.801 4.306 8.010) 9.271 4.179 ( 1.658 5.371 4.276) 7.063 4.607 ( -1.266 2.664 2.121) 3.633 4.735 ( 0.060 -4.549 0.227) 4.555 5.096 ( 2.256 7.518 -1.439) 7.980 5.402 ( -0.208 -4.222 0.346) 4.241 5.452 ( -2.009 3.643 -1.110) 4.306 5.623 ( 3.417 -3.703 -3.846) 6.339 5.707 ( -3.642 -6.009 -1.088) 7.110 5.986 ( -2.077 -2.131 1.883) 3.522 6.066 ( -0.461 -1.806 6.563) 6.822 6.476 ( 2.088 3.713 -2.946) 5.179 6.556 ( -0.284 -0.732 -3.545) 3.631 ======================= Grid point 121 (30/75) ======================= q-point: ( 0.44 0.44 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -0.235 -0.235 -0.001) 0.332 1.265 ( -0.331 -0.331 -2.377) 2.423 1.305 ( -3.395 -3.395 -3.133) 5.733 1.557 ( -4.266 -4.266 -1.383) 6.190 1.603 ( 3.403 3.403 -4.375) 6.504 1.649 ( -0.933 -0.933 -4.115) 4.321 1.932 ( -0.392 -0.392 -8.888) 8.905 2.038 ( -1.306 -1.306 -4.410) 4.782 3.042 ( 1.458 1.458 9.250) 9.476 4.268 ( 3.013 3.013 4.549) 6.233 4.641 ( 0.490 0.490 2.429) 2.526 4.667 ( -1.857 -1.857 2.187) 3.418 5.230 ( 5.165 5.165 -2.276) 7.650 5.341 ( -1.741 -1.741 -0.138) 2.465 5.501 ( 0.352 0.352 0.849) 0.984 5.545 ( -2.523 -2.523 -1.729) 3.965 5.627 ( -2.193 -2.193 -4.866) 5.771 5.940 ( -1.694 -1.694 1.742) 2.962 6.051 ( -0.229 -0.229 6.726) 6.734 6.527 ( 1.644 1.644 -3.198) 3.954 6.548 ( -0.412 -0.412 -3.361) 3.412 ======================= Grid point 162 (31/75) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 0.000 0.000 14.131) 14.131 0.719 ( 0.000 0.000 14.131) 14.131 1.100 ( 0.000 0.000 20.797) 20.797 1.479 ( 0.000 0.000 -0.438) 0.438 1.479 ( 0.000 0.000 -0.438) 0.438 1.737 ( 0.000 0.000 4.976) 4.976 2.182 ( 0.000 0.000 4.210) 4.210 2.372 ( 0.000 0.000 1.215) 1.215 2.372 ( 0.000 0.000 1.215) 1.215 4.115 ( 0.000 0.000 -0.124) 0.124 4.652 ( 0.000 0.000 -10.326) 10.326 5.173 ( 0.000 0.000 -2.660) 2.660 5.173 ( 0.000 0.000 -2.660) 2.660 5.396 ( 0.000 0.000 -2.894) 2.894 5.417 ( 0.000 0.000 3.312) 3.312 5.417 ( 0.000 0.000 3.312) 3.312 5.518 ( 0.000 0.000 3.073) 3.073 6.070 ( 0.000 0.000 -3.124) 3.124 6.070 ( 0.000 0.000 -3.124) 3.124 6.266 ( 0.000 0.000 3.611) 3.611 6.862 ( 0.000 0.000 4.666) 4.666 ======================= Grid point 163 (32/75) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( -0.427 0.000 14.312) 14.318 0.892 ( 14.550 0.000 11.115) 18.310 1.216 ( 10.287 0.000 14.057) 17.419 1.503 ( 2.261 0.000 -0.130) 2.265 1.526 ( 3.814 0.000 0.182) 3.818 1.724 ( -0.459 0.000 4.377) 4.401 2.109 ( -5.560 0.000 3.258) 6.445 2.374 ( 0.228 0.000 1.163) 1.185 2.445 ( 5.448 0.000 1.666) 5.697 4.102 ( -1.197 0.000 0.444) 1.277 4.634 ( -1.520 0.000 -9.387) 9.509 5.052 ( -9.861 0.000 -1.905) 10.044 5.177 ( 0.031 0.000 -2.618) 2.619 5.348 ( -4.616 0.000 1.563) 4.874 5.428 ( 1.977 0.000 3.289) 3.837 5.465 ( 5.778 0.000 -1.718) 6.028 5.657 ( 9.214 0.000 0.569) 9.231 6.064 ( -0.511 0.000 -3.088) 3.130 6.119 ( 4.551 0.000 -3.799) 5.929 6.266 ( 0.103 0.000 3.277) 3.279 6.785 ( -7.205 0.000 5.651) 9.157 ======================= Grid point 164 (33/75) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 5.624 0.000 7.527) 9.397 1.173 ( 13.386 0.000 8.811) 16.026 1.428 ( 9.538 0.000 6.866) 11.753 1.536 ( 0.680 0.000 -0.544) 0.871 1.585 ( 3.211 0.000 0.216) 3.218 1.767 ( 4.644 0.000 4.130) 6.215 2.004 ( -5.007 0.000 0.500) 5.032 2.378 ( 0.093 0.000 1.114) 1.118 2.541 ( 4.279 0.000 1.691) 4.601 4.076 ( -1.230 0.000 1.794) 2.175 4.601 ( -1.901 0.000 -7.762) 7.991 4.860 ( -9.227 0.000 -1.156) 9.299 5.168 ( -0.873 0.000 -1.694) 1.906 5.253 ( -5.047 0.000 0.362) 5.060 5.481 ( 3.545 0.000 4.372) 5.629 5.597 ( 7.138 0.000 -3.540) 7.967 5.805 ( 5.798 0.000 -0.965) 5.878 6.054 ( -0.504 0.000 -2.927) 2.970 6.189 ( 0.628 0.000 -0.282) 0.689 6.295 ( 3.928 0.000 -1.167) 4.098 6.626 ( -8.231 0.000 5.366) 9.826 ======================= Grid point 165 (34/75) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 10.097 0.000 -0.297) 10.101 1.386 ( 7.934 0.000 5.653) 9.742 1.442 ( -3.729 0.000 2.274) 4.368 1.637 ( 4.020 0.000 2.539) 4.754 1.664 ( 5.920 0.000 -1.340) 6.070 1.823 ( 0.081 0.000 3.168) 3.169 1.951 ( 0.267 0.000 -2.809) 2.821 2.379 ( 0.170 0.000 1.324) 1.335 2.604 ( 2.167 0.000 1.426) 2.594 4.061 ( -0.260 0.000 3.124) 3.135 4.554 ( -3.211 0.000 -3.065) 4.438 4.724 ( -4.477 0.000 -3.469) 5.664 5.146 ( -1.384 0.000 -0.603) 1.509 5.167 ( -3.546 0.000 -0.629) 3.601 5.562 ( 4.701 0.000 5.169) 6.987 5.721 ( 5.447 0.000 -4.682) 7.183 5.880 ( 2.154 0.000 -1.663) 2.721 6.049 ( 0.026 0.000 -2.525) 2.525 6.142 ( -4.734 0.000 2.839) 5.520 6.377 ( 3.088 0.000 -0.335) 3.106 6.511 ( -2.954 0.000 -0.445) 2.988 ======================= Grid point 166 (35/75) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 10.790 0.000 -4.142) 11.558 1.309 ( -8.312 0.000 -0.935) 8.365 1.524 ( 4.623 0.000 6.040) 7.607 1.638 ( -2.390 0.000 2.240) 3.276 1.742 ( 1.654 0.000 -2.159) 2.720 1.850 ( 2.723 0.000 1.894) 3.317 1.958 ( -0.390 0.000 -3.865) 3.885 2.386 ( 0.361 0.000 1.641) 1.681 2.628 ( 0.506 0.000 1.302) 1.397 4.063 ( 0.196 0.000 3.812) 3.817 4.496 ( -1.991 0.000 2.085) 2.883 4.680 ( -0.772 0.000 -6.812) 6.856 5.113 ( -1.288 0.000 -1.338) 1.857 5.132 ( -0.636 0.000 -0.002) 0.636 5.644 ( 3.024 0.000 6.037) 6.752 5.797 ( 2.242 0.000 -5.401) 5.848 5.899 ( 0.120 0.000 -1.719) 1.723 6.044 ( -2.886 0.000 2.482) 3.806 6.055 ( -0.642 0.000 -1.831) 1.940 6.402 ( 0.236 0.000 5.096) 5.101 6.500 ( 0.516 0.000 -7.700) 7.717 ======================= Grid point 172 (36/75) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 2.273 2.273 10.500) 10.981 0.805 ( 1.724 1.724 14.587) 14.790 1.385 ( 12.348 12.348 7.879) 19.158 1.454 ( -1.368 -1.368 -1.337) 2.351 1.618 ( 4.984 4.984 2.106) 7.356 1.703 ( -1.394 -1.394 3.679) 4.174 2.071 ( -3.167 -3.167 2.202) 4.990 2.365 ( -1.037 -1.037 0.621) 1.592 2.509 ( 5.680 5.680 2.594) 8.442 4.096 ( -0.569 -0.569 1.030) 1.307 4.627 ( -0.617 -0.617 -8.900) 8.943 4.996 ( -6.886 -6.886 -2.139) 9.971 5.101 ( -3.496 -3.496 -0.414) 4.961 5.407 ( 1.914 1.914 0.051) 2.707 5.429 ( 0.724 0.724 2.706) 2.893 5.478 ( 2.280 2.280 -1.881) 3.733 5.719 ( 5.306 5.306 0.161) 7.506 6.095 ( 1.002 1.002 -3.317) 3.607 6.130 ( 2.933 2.933 -4.032) 5.784 6.266 ( 0.029 0.029 3.017) 3.017 6.724 ( -5.845 -5.845 5.999) 10.214 ======================= Grid point 173 (37/75) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 4.119 3.775 6.001) 8.199 0.995 ( 11.060 -10.819 9.337) 18.071 1.452 ( 0.702 -5.114 -2.018) 5.542 1.594 ( 6.556 9.231 2.772) 11.657 1.636 ( 0.680 3.219 1.805) 3.753 1.746 ( 4.129 -2.004 3.867) 6.002 2.010 ( -2.837 0.472 -0.588) 2.935 2.331 ( -2.530 -4.004 0.136) 4.739 2.630 ( 6.325 7.665 3.554) 10.554 4.086 ( -0.326 0.975 2.409) 2.619 4.613 ( -1.032 1.133 -7.548) 7.703 4.835 ( -8.055 -2.803 -1.211) 8.614 5.061 ( -1.523 -5.887 -0.012) 6.081 5.364 ( -4.046 6.628 -0.923) 7.820 5.469 ( 3.030 -0.860 2.870) 4.261 5.573 ( 5.719 -2.412 -2.452) 6.674 5.815 ( 4.076 0.829 -0.540) 4.194 6.094 ( -0.120 3.352 -3.032) 4.522 6.195 ( 0.794 1.095 -0.687) 1.517 6.287 ( 3.373 -0.851 -0.724) 3.553 6.592 ( -6.970 -3.348 5.025) 9.222 ======================= Grid point 174 (38/75) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 9.466 2.236 -1.435) 9.832 1.196 ( 9.143 -12.791 6.332) 16.949 1.446 ( -1.781 -3.433 -2.473) 4.590 1.610 ( 1.149 -1.772 2.080) 2.964 1.714 ( 0.515 1.422 0.823) 1.721 1.810 ( 3.250 0.797 1.760) 3.781 1.976 ( -0.381 1.364 -3.616) 3.883 2.269 ( -3.708 -8.326 -0.228) 9.117 2.739 ( 4.739 10.397 4.076) 12.132 4.086 ( 0.341 2.505 3.741) 4.515 4.576 ( -2.901 2.191 -2.615) 4.478 4.725 ( -3.005 0.004 -3.629) 4.712 5.034 ( -1.246 -5.284 -0.013) 5.429 5.286 ( -3.649 6.247 -1.193) 7.332 5.541 ( 4.263 -2.219 3.698) 6.064 5.668 ( 3.888 -4.256 -3.340) 6.662 5.870 ( 1.738 -1.409 -1.067) 2.479 6.097 ( 0.153 3.626 -2.150) 4.218 6.152 ( -4.040 1.552 2.061) 4.794 6.361 ( 2.652 -1.611 0.333) 3.121 6.495 ( -2.298 -1.485 -1.057) 2.933 ======================= Grid point 175 (39/75) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 8.505 0.200 -3.689) 9.273 1.281 ( -2.160 -3.439 -0.998) 4.182 1.442 ( 3.091 -7.181 1.110) 7.897 1.622 ( -1.795 -1.702 5.159) 5.722 1.677 ( -1.092 -4.783 -2.854) 5.676 1.863 ( 1.570 0.506 0.318) 1.680 1.982 ( 0.391 0.847 -4.718) 4.810 2.207 ( -2.061 -12.378 -0.575) 12.561 2.803 ( 1.747 12.098 4.203) 12.926 4.094 ( 0.322 3.205 4.407) 5.459 4.525 ( -1.646 2.807 2.010) 3.824 4.700 ( -0.306 2.039 -6.351) 6.677 5.016 ( -0.533 -4.515 -0.181) 4.550 5.235 ( -1.440 5.392 -1.352) 5.742 5.614 ( 2.562 -3.504 4.028) 5.922 5.722 ( 1.687 -4.819 -3.080) 5.962 5.886 ( 0.036 -2.584 -1.149) 2.828 6.054 ( -3.039 0.754 2.588) 4.062 6.120 ( 0.172 5.416 -2.326) 5.897 6.381 ( 0.161 -1.896 4.362) 4.759 6.490 ( 0.567 -0.972 -7.087) 7.176 ======================= Grid point 182 (40/75) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 0.525 0.525 5.235) 5.288 0.918 ( 4.395 4.395 3.357) 7.064 1.371 ( -2.805 -2.805 -3.456) 5.262 1.648 ( -1.446 -1.446 0.922) 2.243 1.683 ( -0.630 -0.630 0.907) 1.272 1.778 ( 5.500 5.500 1.509) 7.923 2.011 ( -0.628 -0.628 -2.529) 2.681 2.231 ( -6.452 -6.452 -0.826) 9.162 2.794 ( 8.609 8.609 5.737) 13.459 4.114 ( 1.910 1.910 3.848) 4.702 4.641 ( 1.425 1.425 -6.822) 7.113 4.755 ( -4.677 -4.677 -0.337) 6.623 4.988 ( -1.834 -1.834 0.163) 2.598 5.447 ( 0.237 0.237 2.060) 2.087 5.471 ( 0.845 0.845 -2.413) 2.693 5.526 ( -0.112 -0.112 -1.255) 1.265 5.829 ( 0.467 0.467 -0.159) 0.679 6.138 ( 0.849 0.849 -1.070) 1.609 6.246 ( 2.020 2.020 -1.480) 3.217 6.266 ( 0.244 0.244 -0.274) 0.441 6.514 ( -4.006 -4.006 2.865) 6.349 ======================= Grid point 183 (41/75) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 9.459 -5.593 1.004) 11.035 1.031 ( 6.160 0.971 -0.390) 6.249 1.345 ( -0.427 -5.836 -4.446) 7.349 1.588 ( -3.031 -0.317 0.122) 3.050 1.679 ( -1.120 -3.896 0.920) 4.157 1.846 ( 1.240 1.157 -1.636) 2.356 1.982 ( -2.366 -0.674 -4.813) 5.405 2.095 ( -6.657 -9.733 -1.457) 11.882 2.939 ( 6.095 9.657 6.735) 13.258 4.154 ( 1.997 4.322 5.187) 7.040 4.630 ( -2.605 3.124 -1.090) 4.211 4.716 ( 1.014 -0.987 -3.204) 3.503 4.972 ( -0.216 -0.860 -0.550) 1.043 5.393 ( -4.256 4.901 -1.578) 6.681 5.483 ( 1.661 -3.282 1.058) 3.827 5.584 ( 3.698 -4.497 -1.394) 5.987 5.828 ( -0.627 -2.761 -0.320) 2.849 6.123 ( -2.753 -0.654 1.520) 3.212 6.221 ( -1.278 3.948 0.233) 4.156 6.323 ( 2.481 -1.708 0.446) 3.045 6.465 ( -0.732 -1.176 -2.997) 3.301 ======================= Grid point 184 (42/75) ======================= q-point: ( 0.44 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 4.758 -2.062 -1.756) 5.475 1.150 ( 7.782 -6.409 -1.466) 10.188 1.332 ( -1.001 -4.248 -5.779) 7.242 1.558 ( -0.317 -3.536 0.368) 3.569 1.613 ( -4.930 -2.594 0.742) 5.620 1.841 ( -0.620 -3.864 -3.915) 5.536 1.920 ( -2.882 -8.247 -3.050) 9.254 2.028 ( -0.743 -4.136 -4.121) 5.886 3.019 ( 2.130 9.869 6.937) 12.250 4.182 ( 0.813 5.756 5.776) 8.195 4.591 ( -1.058 3.745 1.877) 4.321 4.741 ( 0.912 1.416 -3.741) 4.103 4.972 ( 0.098 0.705 -1.047) 1.266 5.327 ( -2.074 4.209 -2.279) 5.216 5.514 ( 1.050 -6.009 0.334) 6.109 5.650 ( 2.734 -3.213 0.405) 4.238 5.806 ( -1.330 -5.252 -0.625) 5.454 6.059 ( -2.548 -0.558 2.240) 3.438 6.207 ( -0.313 2.479 1.675) 3.008 6.354 ( 0.868 0.161 0.255) 0.919 6.469 ( 0.404 -1.041 -6.184) 6.284 ======================= Grid point 192 (43/75) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 1.952 1.952 1.658) 3.221 1.109 ( 4.802 4.802 -6.256) 9.234 1.256 ( -2.904 -2.904 -5.134) 6.575 1.588 ( -3.480 -3.480 -0.062) 4.921 1.589 ( -1.593 -1.593 -1.764) 2.861 1.835 ( -2.211 -2.211 -4.691) 5.638 1.877 ( -10.887 -10.887 -2.109) 15.540 1.978 ( -0.966 -0.966 -5.623) 5.786 3.094 ( 6.190 6.190 8.136) 11.950 4.240 ( 4.306 4.306 6.538) 8.934 4.668 ( -0.080 -0.080 1.472) 1.476 4.713 ( 1.535 1.535 -1.791) 2.814 4.993 ( 2.527 2.527 -2.546) 4.388 5.427 ( -1.794 -1.794 0.530) 2.592 5.468 ( -0.726 -0.726 -4.127) 4.253 5.509 ( 0.202 0.202 0.961) 1.002 5.768 ( -3.449 -3.449 0.095) 4.879 6.085 ( -3.067 -3.067 1.931) 4.747 6.237 ( -1.586 -1.586 6.139) 6.536 6.342 ( 3.052 3.052 -4.252) 6.058 6.456 ( 0.034 0.034 -4.921) 4.921 ======================= Grid point 193 (44/75) ======================= q-point: ( 0.44 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 6.150 -5.462 0.759) 8.260 1.165 ( -0.119 1.722 -6.203) 6.438 1.247 ( 1.711 -4.389 -7.170) 8.579 1.518 ( -1.241 -0.981 -1.631) 2.272 1.565 ( -3.058 -2.012 -1.300) 3.884 1.681 ( -6.347 -9.784 -3.195) 12.092 1.803 ( -1.204 -4.724 -6.742) 8.320 1.968 ( -0.267 -3.003 -5.843) 6.575 3.173 ( 2.074 6.053 8.650) 10.759 4.303 ( 1.808 6.304 7.081) 9.652 4.660 ( -0.243 3.161 2.307) 3.921 4.742 ( 0.865 -0.957 0.504) 1.385 5.044 ( 1.969 5.815 -3.601) 7.117 5.399 ( -2.395 1.833 -2.469) 3.898 5.409 ( -0.786 -3.112 -0.988) 3.359 5.582 ( 4.208 -3.840 0.482) 5.717 5.697 ( -3.660 -5.763 0.168) 6.829 6.028 ( -2.028 -2.408 2.026) 3.744 6.210 ( -0.783 -1.047 6.199) 6.336 6.393 ( 1.757 2.801 -4.454) 5.547 6.456 ( -0.171 -0.321 -5.560) 5.572 ======================= Grid point 202 (45/75) ======================= q-point: ( 0.44 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 0.002 0.002 0.651) 0.651 1.174 ( -0.770 -0.770 -6.328) 6.421 1.188 ( -1.263 -1.263 -7.645) 7.851 1.516 ( -3.401 -3.401 -2.292) 5.329 1.517 ( 1.276 1.276 -3.044) 3.539 1.557 ( -2.486 -2.486 -3.860) 5.221 1.727 ( -2.442 -2.442 -9.650) 10.250 1.919 ( -1.640 -1.640 -6.249) 6.665 3.251 ( 2.013 2.013 9.431) 9.851 4.400 ( 3.095 3.095 7.683) 8.842 4.703 ( 1.122 1.122 3.095) 3.478 4.723 ( -0.607 -0.607 2.827) 2.954 5.151 ( 4.019 4.019 -5.223) 7.720 5.338 ( -1.968 -1.968 -0.067) 2.783 5.450 ( 0.405 0.405 -5.660) 5.689 5.531 ( 0.466 0.466 1.977) 2.084 5.595 ( -4.697 -4.697 0.804) 6.690 5.985 ( -1.443 -1.443 2.311) 3.083 6.193 ( -0.510 -0.510 6.220) 6.262 6.436 ( 1.405 1.405 -5.109) 5.482 6.452 ( -0.235 -0.235 -5.310) 5.320 ======================= Grid point 243 (46/75) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 0.000 0.000 8.733) 8.733 0.966 ( 0.000 0.000 8.733) 8.733 1.444 ( 0.000 0.000 11.250) 11.250 1.460 ( 0.000 0.000 -1.261) 1.261 1.460 ( 0.000 0.000 -1.261) 1.261 1.829 ( 0.000 0.000 3.320) 3.320 2.271 ( 0.000 0.000 3.647) 3.647 2.395 ( 0.000 0.000 0.906) 0.906 2.395 ( 0.000 0.000 0.906) 0.906 4.139 ( 0.000 0.000 2.741) 2.741 4.429 ( 0.000 0.000 -10.138) 10.138 5.122 ( 0.000 0.000 -1.943) 1.943 5.122 ( 0.000 0.000 -1.943) 1.943 5.345 ( 0.000 0.000 -1.770) 1.770 5.487 ( 0.000 0.000 2.925) 2.925 5.487 ( 0.000 0.000 2.925) 2.925 5.573 ( 0.000 0.000 1.945) 1.945 6.004 ( 0.000 0.000 -2.755) 2.755 6.004 ( 0.000 0.000 -2.755) 2.755 6.331 ( 0.000 0.000 2.285) 2.285 6.947 ( 0.000 0.000 3.047) 3.047 ======================= Grid point 244 (47/75) ======================= q-point: ( 0.11 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 0.324 0.000 11.135) 11.140 1.086 ( 10.808 0.000 6.702) 12.717 1.376 ( -0.728 0.000 0.359) 0.812 1.499 ( 3.832 0.000 -0.200) 3.837 1.574 ( 5.111 0.000 4.640) 6.903 1.805 ( -1.229 0.000 3.005) 3.246 2.169 ( -7.674 0.000 2.159) 7.972 2.402 ( 0.548 0.000 1.294) 1.405 2.476 ( 5.434 0.000 1.177) 5.560 4.137 ( -0.074 0.000 3.179) 3.180 4.427 ( -0.203 0.000 -9.599) 9.601 5.013 ( -8.895 0.000 -1.543) 9.028 5.127 ( 0.400 0.000 -1.874) 1.917 5.373 ( -2.600 0.000 0.153) 2.604 5.442 ( 2.185 0.000 0.524) 2.247 5.509 ( 2.315 0.000 3.135) 3.897 5.680 ( 7.242 0.000 1.203) 7.341 5.999 ( -0.496 0.000 -2.762) 2.806 6.040 ( 3.605 0.000 -3.214) 4.829 6.327 ( -0.505 0.000 2.172) 2.230 6.883 ( -6.346 0.000 3.343) 7.173 ======================= Grid point 245 (48/75) ======================= q-point: ( 0.22 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( -1.422 0.000 11.671) 11.757 1.298 ( 9.429 0.000 2.328) 9.712 1.445 ( 7.137 0.000 -4.380) 8.373 1.564 ( -0.825 0.000 3.373) 3.473 1.614 ( 3.276 0.000 1.488) 3.598 1.846 ( 4.911 0.000 2.943) 5.725 2.006 ( -8.978 0.000 -0.171) 8.980 2.412 ( 0.418 0.000 1.813) 1.861 2.570 ( 4.101 0.000 0.897) 4.198 4.139 ( 0.308 0.000 4.219) 4.231 4.427 ( 0.389 0.000 -8.307) 8.316 4.834 ( -9.014 0.000 -1.017) 9.071 5.132 ( 0.068 0.000 -1.491) 1.492 5.270 ( -6.090 0.000 0.921) 6.159 5.538 ( 5.725 0.000 -1.552) 5.931 5.574 ( 4.350 0.000 3.562) 5.623 5.803 ( 5.098 0.000 0.530) 5.126 5.988 ( -0.491 0.000 -2.895) 2.936 6.128 ( 4.949 0.000 -3.794) 6.236 6.309 ( -1.466 0.000 1.422) 2.042 6.728 ( -8.927 0.000 3.639) 9.640 ======================= Grid point 246 (49/75) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 1.407 0.000 4.955) 5.151 1.427 ( -0.132 0.000 0.185) 0.227 1.453 ( -0.105 0.000 -3.509) 3.511 1.653 ( 8.736 0.000 0.923) 8.785 1.703 ( 4.097 0.000 3.144) 5.164 1.829 ( -7.526 0.000 -1.996) 7.787 1.936 ( 2.483 0.000 1.304) 2.805 2.418 ( 0.380 0.000 1.955) 1.991 2.632 ( 2.409 0.000 1.133) 2.662 4.151 ( 0.876 0.000 5.309) 5.381 4.445 ( 1.535 0.000 -6.836) 7.006 4.679 ( -6.992 0.000 -0.792) 7.037 5.128 ( -0.492 0.000 -0.981) 1.097 5.161 ( -4.882 0.000 -0.021) 4.882 5.640 ( 4.542 0.000 -2.535) 5.201 5.672 ( 5.673 0.000 4.483) 7.231 5.870 ( 1.910 0.000 0.622) 2.009 5.985 ( 0.195 0.000 -3.206) 3.212 6.184 ( -1.330 0.000 0.521) 1.428 6.287 ( 0.749 0.000 -4.210) 4.277 6.576 ( -6.031 0.000 3.419) 6.933 ======================= Grid point 247 (50/75) ======================= q-point: ( 0.44 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 3.198 0.000 -3.906) 5.048 1.323 ( -4.684 0.000 1.465) 4.907 1.541 ( 4.770 0.000 -3.367) 5.839 1.647 ( -5.979 0.000 -1.577) 6.183 1.771 ( 1.902 0.000 3.894) 4.334 1.841 ( 6.086 0.000 -1.213) 6.206 1.937 ( -2.439 0.000 0.937) 2.613 2.426 ( 0.332 0.000 1.819) 1.849 2.663 ( 0.773 0.000 1.646) 1.818 4.167 ( 0.576 0.000 6.012) 6.039 4.486 ( 2.570 0.000 -6.436) 6.930 4.568 ( -4.399 0.000 -0.203) 4.404 5.091 ( -1.891 0.000 -0.692) 2.013 5.121 ( -0.333 0.000 -0.844) 0.907 5.702 ( 1.731 0.000 -3.227) 3.662 5.777 ( 4.158 0.000 5.867) 7.191 5.887 ( 0.248 0.000 0.672) 0.716 5.992 ( 0.347 0.000 -3.220) 3.239 6.102 ( -4.397 0.000 2.134) 4.887 6.322 ( 1.413 0.000 -7.352) 7.486 6.505 ( -1.606 0.000 3.252) 3.627 ======================= Grid point 253 (51/75) ======================= q-point: ( 0.11 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 0.200 0.200 7.450) 7.456 1.099 ( 1.402 1.402 12.326) 12.484 1.418 ( -2.181 -2.181 -1.868) 3.606 1.442 ( 5.552 5.552 -1.660) 8.026 1.695 ( 6.441 6.441 3.953) 9.930 1.771 ( -2.514 -2.514 2.504) 4.349 2.110 ( -5.361 -5.361 1.424) 7.715 2.374 ( -1.760 -1.760 0.218) 2.499 2.561 ( 6.657 6.657 2.045) 9.635 4.143 ( 0.556 0.556 3.600) 3.685 4.431 ( 0.450 0.450 -9.091) 9.114 4.958 ( -6.163 -6.163 -1.342) 8.818 5.081 ( -2.322 -2.322 -1.183) 3.491 5.429 ( -0.190 -0.190 1.451) 1.476 5.438 ( 2.876 2.876 -1.228) 4.249 5.492 ( 0.183 0.183 2.453) 2.466 5.737 ( 4.691 4.691 1.191) 6.739 6.023 ( 0.970 0.970 -3.016) 3.313 6.048 ( 2.304 2.304 -3.340) 4.666 6.323 ( -0.502 -0.502 2.048) 2.168 6.827 ( -5.499 -5.499 3.522) 8.537 ======================= Grid point 254 (52/75) ======================= q-point: ( 0.22 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -1.441 0.206 9.535) 9.646 1.164 ( 5.538 -8.668 5.343) 11.591 1.411 ( 0.722 -7.168 -1.442) 7.347 1.578 ( 6.997 6.206 -2.628) 9.715 1.683 ( -2.678 2.061 1.721) 3.792 1.826 ( 3.854 -1.981 3.185) 5.378 1.988 ( -6.667 -1.614 -1.331) 6.987 2.333 ( -2.740 -5.805 0.002) 6.419 2.697 ( 7.014 10.009 2.499) 12.475 4.159 ( 1.187 2.079 4.582) 5.169 4.446 ( 1.181 1.915 -7.831) 8.148 4.813 ( -7.683 -2.275 -0.765) 8.049 5.051 ( -1.233 -5.198 -0.732) 5.392 5.356 ( -4.877 5.921 0.080) 7.672 5.510 ( 3.381 -1.962 -0.060) 3.910 5.556 ( 5.091 -2.271 1.500) 5.773 5.821 ( 3.525 1.405 0.892) 3.898 6.025 ( 0.109 3.468 -3.002) 4.588 6.132 ( 5.086 0.655 -3.774) 6.367 6.304 ( -1.586 -0.657 1.350) 2.184 6.691 ( -7.981 -3.698 3.644) 9.521 ======================= Grid point 255 (53/75) ======================= q-point: ( 0.33 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 1.532 0.502 4.361) 4.650 1.292 ( 7.036 -11.521 0.945) 13.533 1.390 ( -3.277 -5.473 -1.593) 6.575 1.650 ( 1.933 -3.002 1.781) 3.990 1.715 ( 2.546 1.811 -1.070) 3.303 1.813 ( -3.328 -1.426 -0.921) 3.736 1.924 ( 0.198 -1.423 -0.881) 1.686 2.266 ( -3.963 -10.476 -0.084) 11.201 2.817 ( 5.158 13.124 2.909) 14.398 4.186 ( 1.423 3.532 5.594) 6.767 4.475 ( 1.795 3.057 -6.379) 7.298 4.685 ( -5.403 0.551 -0.489) 5.453 5.026 ( -1.382 -5.392 -0.611) 5.599 5.265 ( -4.210 5.740 -0.704) 7.153 5.577 ( 3.160 -4.803 -0.932) 5.824 5.657 ( 5.448 -2.240 2.532) 6.411 5.868 ( 1.489 -0.736 0.804) 1.845 6.034 ( 0.759 4.665 -3.013) 5.605 6.189 ( -1.440 0.513 0.589) 1.638 6.282 ( 1.131 -0.508 -4.120) 4.303 6.551 ( -5.791 -2.482 3.325) 7.124 ======================= Grid point 256 (54/75) ======================= q-point: ( 0.44 0.11 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 3.123 0.557 -3.897) 5.025 1.296 ( -3.842 -2.860 1.443) 5.002 1.435 ( 5.714 -9.836 -1.784) 11.514 1.618 ( -5.192 -3.029 -2.680) 6.581 1.718 ( 1.380 -4.179 3.583) 5.675 1.847 ( 3.162 -1.186 -0.985) 3.518 1.919 ( -0.994 -1.686 -1.180) 2.285 2.199 ( -2.347 -15.148 -0.280) 15.331 2.886 ( 1.869 14.668 3.165) 15.121 4.207 ( 0.666 4.135 6.233) 7.510 4.509 ( 1.343 2.407 -5.714) 6.344 4.610 ( -2.288 4.036 -0.097) 4.640 5.004 ( -0.735 -4.698 -0.781) 4.819 5.206 ( -1.653 4.587 -1.201) 5.021 5.618 ( 1.028 -6.375 -1.977) 6.753 5.761 ( 4.413 -2.012 4.568) 6.663 5.880 ( -0.179 -2.240 0.703) 2.355 6.045 ( 0.122 5.144 -2.763) 5.841 6.114 ( -3.567 1.084 1.540) 4.033 6.321 ( 1.456 -0.012 -6.739) 6.895 6.480 ( -1.702 -2.458 3.108) 4.312 ======================= Grid point 263 (55/75) ======================= q-point: ( 0.22 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -1.453 -1.453 5.199) 5.591 1.058 ( -1.391 -1.391 8.131) 8.365 1.297 ( -3.900 -3.900 -3.399) 6.479 1.666 ( -2.795 -2.795 0.713) 4.017 1.681 ( 3.076 3.076 -2.258) 4.901 1.790 ( -1.234 -1.234 1.528) 2.320 1.947 ( -2.735 -2.735 -3.469) 5.196 2.207 ( -7.306 -7.306 -1.208) 10.403 2.896 ( 9.929 9.929 3.586) 14.492 4.214 ( 3.365 3.365 5.406) 7.202 4.497 ( 3.242 3.242 -6.559) 8.003 4.750 ( -3.786 -3.786 -0.123) 5.355 4.977 ( -2.487 -2.487 -0.940) 3.641 5.439 ( -0.034 -0.034 -0.687) 0.688 5.483 ( -0.473 -0.473 0.548) 0.865 5.514 ( 0.680 0.680 0.665) 1.169 5.840 ( 0.447 0.447 1.049) 1.225 6.091 ( 2.645 2.645 -2.558) 4.532 6.172 ( 3.615 3.615 -3.992) 6.486 6.279 ( -1.966 -1.966 0.957) 2.940 6.596 ( -5.806 -5.806 3.486) 8.920 ======================= Grid point 264 (56/75) ======================= q-point: ( 0.33 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 2.860 -1.320 3.097) 4.418 1.086 ( 3.957 -7.374 2.515) 8.738 1.258 ( -0.986 -7.370 -2.987) 8.013 1.597 ( -3.066 -2.075 0.690) 3.766 1.688 ( -2.609 -4.435 -1.211) 5.286 1.787 ( 0.172 -1.801 -1.936) 2.649 1.889 ( -2.664 -1.742 -3.852) 4.996 2.057 ( -7.786 -11.397 -1.816) 13.921 3.058 ( 6.580 11.242 4.125) 13.664 4.278 ( 2.968 5.705 6.237) 8.958 4.558 ( 2.498 5.377 -4.887) 7.683 4.694 ( -1.317 0.239 0.249) 1.361 4.946 ( -0.945 -2.663 -1.522) 3.209 5.363 ( -5.115 4.332 -1.043) 6.783 5.489 ( 0.648 -3.972 -0.424) 4.047 5.592 ( 5.472 -4.061 1.594) 6.999 5.837 ( -0.747 -2.335 1.023) 2.657 6.127 ( 0.915 3.545 -1.304) 3.887 6.203 ( -2.580 1.222 -0.280) 2.869 6.271 ( 3.070 -0.365 -4.160) 5.183 6.487 ( -4.930 -3.902 2.930) 6.937 ======================= Grid point 265 (57/75) ======================= q-point: ( 0.44 0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 2.718 0.362 -4.101) 4.933 1.192 ( 4.157 -9.679 2.610) 10.853 1.239 ( 0.483 -7.183 -2.742) 7.703 1.545 ( -3.410 -3.942 -1.280) 5.367 1.628 ( -1.627 -4.942 0.166) 5.205 1.771 ( -0.912 -6.373 -1.638) 6.643 1.859 ( -1.203 -6.951 -2.206) 7.391 1.943 ( -2.955 -8.786 -3.806) 10.020 3.143 ( 2.230 11.591 4.347) 12.579 4.318 ( 1.092 7.071 6.797) 9.869 4.578 ( 0.047 4.708 -3.695) 5.985 4.704 ( 1.236 5.032 0.550) 5.211 4.935 ( -0.220 -1.951 -2.010) 2.810 5.282 ( -2.655 3.243 -1.762) 4.547 5.499 ( 0.337 -5.608 -0.976) 5.702 5.701 ( 5.071 -4.020 3.087) 7.170 5.810 ( -2.141 -4.619 0.895) 5.169 6.098 ( -2.637 -0.470 1.535) 3.087 6.178 ( 0.195 5.408 -2.798) 6.092 6.324 ( 1.665 0.217 -5.291) 5.551 6.420 ( -1.900 -3.465 2.636) 4.751 ======================= Grid point 273 (58/75) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 0.461 0.461 2.790) 2.865 1.044 ( 0.433 0.433 -0.109) 0.621 1.144 ( -3.666 -3.666 -4.954) 7.171 1.564 ( -2.406 -2.406 -0.718) 3.477 1.587 ( -4.448 -4.448 -0.539) 6.313 1.725 ( -4.466 -4.466 -4.299) 7.640 1.827 ( -11.451 -11.451 -2.277) 16.353 1.866 ( -1.281 -1.281 -4.610) 4.953 3.235 ( 6.928 6.928 4.791) 10.907 4.389 ( 5.303 5.303 6.939) 10.217 4.669 ( 4.915 4.915 -2.371) 7.344 4.694 ( 0.694 0.694 0.925) 1.349 4.925 ( 0.312 0.312 -3.398) 3.427 5.404 ( -1.736 -1.736 -1.979) 3.154 5.430 ( -2.123 -2.123 -0.126) 3.005 5.544 ( 1.077 1.077 1.896) 2.432 5.783 ( -3.199 -3.199 1.134) 4.664 6.125 ( -2.774 -2.774 1.823) 4.326 6.250 ( 2.273 2.273 -4.061) 5.179 6.281 ( 1.696 1.696 -2.438) 3.420 6.414 ( -3.377 -3.377 1.756) 5.089 ======================= Grid point 274 (59/75) ======================= q-point: ( 0.44 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 5.153 -4.943 -0.037) 7.141 1.046 ( -0.488 -2.027 -3.800) 4.334 1.120 ( 0.250 -5.806 -3.746) 6.914 1.488 ( -3.278 -1.821 -1.323) 3.977 1.541 ( -2.548 -3.749 -1.439) 4.756 1.619 ( -4.423 -8.988 -1.868) 10.190 1.673 ( -3.072 -8.662 -4.738) 10.340 1.853 ( -0.332 -3.385 -4.476) 5.621 3.323 ( 2.281 6.996 5.088) 8.946 4.464 ( 2.133 7.494 7.650) 10.919 4.679 ( -0.247 5.385 -0.672) 5.432 4.769 ( 2.792 1.263 2.013) 3.666 4.947 ( 1.351 3.055 -5.216) 6.194 5.333 ( -3.280 1.982 -2.554) 4.606 5.404 ( -0.637 -4.324 -0.124) 4.372 5.618 ( 4.916 -4.008 2.097) 6.681 5.715 ( -3.923 -4.992 1.303) 6.482 6.067 ( -2.194 -2.266 1.578) 3.527 6.269 ( 0.276 3.660 -2.280) 4.321 6.324 ( 2.016 -0.378 -2.999) 3.633 6.364 ( -1.903 -1.921 0.226) 2.713 ======================= Grid point 283 (60/75) ======================= q-point: ( 0.44 0.44 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 0.341 0.341 0.086) 0.490 1.022 ( -1.925 -1.925 -6.756) 7.284 1.028 ( -2.473 -2.473 -5.701) 6.688 1.469 ( -4.096 -4.096 -2.069) 6.151 1.471 ( -0.182 -0.182 -1.911) 1.928 1.498 ( -1.752 -1.752 -1.596) 2.947 1.556 ( -3.248 -3.248 -5.522) 7.183 1.800 ( -1.731 -1.731 -4.396) 5.032 3.412 ( 2.306 2.306 5.436) 6.340 4.579 ( 3.676 3.676 8.772) 10.196 4.759 ( 1.756 1.756 1.972) 3.171 4.775 ( 0.529 0.529 1.928) 2.068 5.013 ( 2.588 2.588 -7.504) 8.349 5.338 ( -2.073 -2.073 0.034) 2.931 5.350 ( -0.174 -0.174 -3.459) 3.468 5.578 ( 0.465 0.465 2.185) 2.282 5.627 ( -3.913 -3.913 1.764) 5.808 6.029 ( -1.294 -1.294 1.594) 2.427 6.298 ( -0.335 -0.335 2.950) 2.988 6.330 ( 1.212 1.212 -4.320) 4.647 6.346 ( -0.470 -0.470 -3.709) 3.768 ======================= Grid point 324 (61/75) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 0.000 0.000 0.000) 0.000 1.064 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 2.314 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 4.229 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 -0.000) 0.000 5.100 ( 0.000 0.000 0.000) 0.000 5.100 ( 0.000 0.000 0.000) 0.000 5.326 ( 0.000 0.000 0.000) 0.000 5.522 ( 0.000 0.000 0.000) 0.000 5.522 ( 0.000 0.000 0.000) 0.000 5.595 ( 0.000 0.000 0.000) 0.000 5.971 ( 0.000 0.000 0.000) 0.000 5.971 ( 0.000 0.000 0.000) 0.000 6.356 ( 0.000 0.000 0.000) 0.000 6.981 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 326 (62/75) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 5.158 0.000 0.000) 5.158 1.159 ( 8.417 0.000 0.000) 8.417 1.346 ( -6.467 0.000 0.000) 6.467 1.496 ( 5.304 0.000 0.000) 5.304 1.635 ( 3.408 0.000 0.000) 3.408 1.839 ( -1.350 0.000 0.000) 1.350 2.193 ( -8.917 0.000 0.000) 8.917 2.418 ( 1.039 0.000 0.000) 1.039 2.489 ( 5.164 0.000 0.000) 5.164 4.230 ( 0.130 0.000 0.000) 0.130 4.263 ( 0.696 0.000 -0.000) 0.696 4.995 ( -8.545 0.000 0.000) 8.545 5.105 ( 0.508 0.000 0.000) 0.508 5.370 ( 0.440 0.000 0.000) 0.440 5.454 ( -1.410 0.000 0.000) 1.410 5.547 ( 2.588 0.000 0.000) 2.588 5.695 ( 6.691 0.000 0.000) 6.691 5.966 ( -0.535 0.000 0.000) 0.535 6.002 ( 3.107 0.000 0.000) 3.107 6.351 ( -0.643 0.000 0.000) 0.643 6.919 ( -6.107 0.000 0.000) 6.107 ======================= Grid point 328 (63/75) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -7.115 0.000 0.000) 7.115 1.240 ( 6.879 0.000 -0.000) 6.879 1.395 ( 10.054 0.000 0.000) 10.054 1.614 ( -4.129 0.000 -0.000) 4.129 1.621 ( 7.042 0.000 0.000) 7.042 1.879 ( 4.648 0.000 0.000) 4.648 2.003 ( -10.491 0.000 0.000) 10.491 2.435 ( 0.595 0.000 0.000) 0.595 2.579 ( 4.083 0.000 0.000) 4.083 4.238 ( 0.826 0.000 0.000) 0.826 4.283 ( 1.371 0.000 -0.000) 1.371 4.823 ( -8.736 0.000 0.000) 8.736 5.115 ( 0.323 0.000 0.000) 0.323 5.281 ( -6.479 0.000 0.000) 6.479 5.520 ( 5.112 0.000 0.000) 5.112 5.619 ( 4.796 0.000 0.000) 4.796 5.813 ( 5.197 0.000 0.000) 5.197 5.952 ( -0.826 0.000 0.000) 0.826 6.081 ( 4.751 0.000 0.000) 4.751 6.326 ( -2.186 0.000 0.000) 2.186 6.768 ( -8.873 0.000 0.000) 8.873 ======================= Grid point 330 (64/75) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -5.579 0.000 0.000) 5.579 1.368 ( 6.292 0.000 0.000) 6.292 1.438 ( -5.275 0.000 0.000) 5.275 1.666 ( 9.324 0.000 0.000) 9.324 1.741 ( 4.287 0.000 0.000) 4.287 1.804 ( -9.075 0.000 0.000) 9.075 1.954 ( 2.217 0.000 0.000) 2.217 2.442 ( 0.283 0.000 0.000) 0.283 2.645 ( 2.777 0.000 0.000) 2.777 4.264 ( 1.807 0.000 0.000) 1.807 4.312 ( 1.571 0.000 0.000) 1.571 4.673 ( -6.594 0.000 0.000) 6.594 5.115 ( -0.240 0.000 0.000) 0.240 5.161 ( -5.536 0.000 0.000) 5.536 5.612 ( 4.069 0.000 0.000) 4.069 5.728 ( 6.407 0.000 0.000) 6.407 5.890 ( 2.880 0.000 0.000) 2.880 5.936 ( -0.758 0.000 0.000) 0.758 6.170 ( 4.056 0.000 0.000) 4.056 6.254 ( -5.564 0.000 0.000) 5.564 6.614 ( -6.189 0.000 0.000) 6.189 ======================= Grid point 332 (65/75) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -1.814 0.000 0.000) 1.814 1.346 ( -2.952 0.000 0.000) 2.952 1.486 ( 6.236 0.000 0.000) 6.236 1.621 ( -8.007 0.000 0.000) 8.007 1.820 ( 1.894 0.000 0.000) 1.894 1.831 ( 6.808 0.000 0.000) 6.808 1.950 ( -2.415 0.000 0.000) 2.415 2.448 ( 0.229 0.000 0.000) 0.229 2.683 ( 1.015 0.000 0.000) 1.015 4.298 ( 1.351 0.000 -0.000) 1.351 4.336 ( 0.737 0.000 0.000) 0.737 4.579 ( -2.827 0.000 0.000) 2.827 5.084 ( -2.209 0.000 0.000) 2.209 5.109 ( -0.252 0.000 0.000) 0.252 5.668 ( 1.542 0.000 0.000) 1.542 5.850 ( 5.240 0.000 0.000) 5.240 5.926 ( 0.328 0.000 -2.780) 2.799 5.926 ( 0.397 0.000 2.780) 2.808 6.130 ( -5.769 0.000 0.000) 5.769 6.225 ( 1.542 0.000 0.000) 1.542 6.541 ( -1.665 0.000 0.000) 1.665 ======================= Grid point 344 (66/75) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( -0.296 -0.296 0.000) 0.419 1.276 ( 3.758 3.758 0.000) 5.315 1.379 ( 2.222 2.222 0.000) 3.143 1.392 ( -2.570 -2.570 0.000) 3.634 1.741 ( 5.850 5.850 0.000) 8.274 1.799 ( -2.940 -2.940 0.000) 4.157 2.126 ( -6.487 -6.487 0.000) 9.175 2.375 ( -2.154 -2.154 0.000) 3.047 2.585 ( 6.967 6.967 0.000) 9.852 4.235 ( 0.629 0.629 0.000) 0.890 4.277 ( 1.439 1.439 -0.000) 2.035 4.943 ( -5.840 -5.840 0.000) 8.258 5.066 ( -1.988 -1.988 0.000) 2.811 5.424 ( 3.098 3.098 0.000) 4.382 5.448 ( -0.951 -0.951 0.000) 1.345 5.522 ( -0.032 -0.032 0.000) 0.046 5.753 ( 4.604 4.604 0.000) 6.511 5.988 ( 0.900 0.900 0.000) 1.273 6.008 ( 1.937 1.937 0.000) 2.739 6.345 ( -0.649 -0.649 0.000) 0.918 6.866 ( -5.349 -5.349 0.000) 7.565 ======================= Grid point 346 (67/75) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 4.452 -6.923 0.000) 8.231 1.182 ( -7.133 -0.316 0.000) 7.140 1.410 ( 2.170 -7.685 0.000) 7.986 1.531 ( 8.917 4.333 0.000) 9.914 1.702 ( -3.634 1.314 0.000) 3.864 1.865 ( 4.412 -1.192 0.000) 4.570 1.968 ( -9.253 -3.485 0.000) 9.888 2.332 ( -2.755 -6.977 0.000) 7.501 2.725 ( 7.240 10.828 0.000) 13.026 4.256 ( 1.594 1.928 0.000) 2.502 4.314 ( 2.228 3.052 0.000) 3.778 4.805 ( -7.394 -1.964 0.000) 7.651 5.041 ( -1.054 -5.067 0.000) 5.175 5.359 ( -5.398 5.589 0.000) 7.770 5.503 ( 3.326 -1.405 0.000) 3.610 5.582 ( 5.110 -3.350 0.000) 6.111 5.835 ( 3.526 1.647 0.000) 3.891 5.989 ( 0.032 3.495 0.000) 3.495 6.085 ( 4.978 0.615 0.000) 5.016 6.320 ( -2.255 -0.765 0.000) 2.381 6.731 ( -7.990 -3.686 0.000) 8.799 ======================= Grid point 348 (68/75) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -5.443 0.161 0.000) 5.445 1.252 ( 7.615 -9.805 0.000) 12.414 1.394 ( -3.684 -5.262 0.000) 6.423 1.672 ( 3.465 -0.344 -0.000) 3.482 1.694 ( 2.717 -4.300 0.000) 5.087 1.802 ( -5.582 0.352 0.000) 5.593 1.919 ( 1.151 -3.698 0.000) 3.873 2.265 ( -4.050 -11.846 0.000) 12.519 2.849 ( 5.371 13.981 0.000) 14.977 4.295 ( 2.287 3.161 0.000) 3.902 4.356 ( 1.864 4.364 0.000) 4.745 4.683 ( -4.995 0.855 0.000) 5.068 5.017 ( -1.409 -5.626 0.000) 5.800 5.258 ( -4.684 5.543 0.000) 7.257 5.562 ( 2.555 -4.195 0.000) 4.912 5.694 ( 6.394 -3.302 0.000) 7.197 5.885 ( 1.664 -0.824 0.000) 1.857 5.996 ( 0.646 5.221 0.000) 5.260 6.177 ( 4.154 0.846 0.000) 4.239 6.248 ( -5.290 -0.705 0.000) 5.337 6.589 ( -5.974 -2.541 0.000) 6.492 ======================= Grid point 350 (69/75) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -1.646 0.441 0.000) 1.704 1.317 ( -2.499 -3.080 0.000) 3.966 1.404 ( 7.044 -8.195 0.000) 10.806 1.582 ( -7.221 -3.051 0.000) 7.839 1.760 ( 2.429 -5.492 0.000) 6.005 1.839 ( 4.630 -0.550 0.000) 4.662 1.909 ( -2.218 -3.838 0.000) 4.433 2.195 ( -2.441 -16.871 0.000) 17.047 2.922 ( 1.956 15.419 0.000) 15.543 4.336 ( 1.619 3.802 -0.000) 4.132 4.376 ( 0.178 4.056 0.000) 4.060 4.620 ( -1.543 3.990 0.000) 4.278 4.993 ( -0.836 -5.018 0.000) 5.087 5.192 ( -1.844 4.312 0.000) 4.690 5.595 ( 0.830 -5.722 0.000) 5.781 5.819 ( 5.817 -3.114 0.000) 6.598 5.898 ( -0.544 -2.740 0.000) 2.794 6.007 ( 0.418 6.491 0.000) 6.505 6.135 ( -4.926 0.196 0.000) 4.930 6.234 ( 1.528 0.881 0.000) 1.764 6.515 ( -1.763 -2.529 0.000) 3.083 ======================= Grid point 364 (70/75) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( -2.007 -2.007 0.000) 2.838 1.168 ( -3.690 -3.690 0.000) 5.218 1.251 ( -4.455 -4.455 0.000) 6.301 1.631 ( 3.976 3.976 0.000) 5.623 1.675 ( -3.316 -3.316 0.000) 4.689 1.842 ( -1.319 -1.319 0.000) 1.865 1.880 ( -5.056 -5.056 -0.000) 7.150 2.192 ( -7.721 -7.721 0.000) 10.919 2.935 ( 10.329 10.329 0.000) 14.607 4.309 ( 3.413 3.413 0.000) 4.827 4.391 ( 4.644 4.644 0.000) 6.568 4.749 ( -3.456 -3.456 0.000) 4.888 4.964 ( -2.807 -2.807 0.000) 3.970 5.434 ( -0.460 -0.460 0.000) 0.650 5.482 ( -0.455 -0.455 0.000) 0.643 5.530 ( 0.689 0.689 0.000) 0.974 5.857 ( 0.414 0.414 0.000) 0.586 6.060 ( 3.007 3.007 0.000) 4.253 6.122 ( 3.628 3.628 0.000) 5.131 6.290 ( -2.464 -2.464 0.000) 3.484 6.635 ( -5.922 -5.922 0.000) 8.374 ======================= Grid point 366 (71/75) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -3.044 -1.514 0.000) 3.400 1.063 ( 3.294 -6.613 -0.000) 7.388 1.243 ( 0.328 -9.531 0.000) 9.537 1.614 ( -1.884 -3.481 0.000) 3.958 1.640 ( -3.844 -3.070 0.000) 4.919 1.807 ( -2.279 -1.175 0.000) 2.564 1.821 ( -0.143 -5.062 -0.000) 5.064 2.034 ( -8.462 -12.173 0.000) 14.825 3.103 ( 6.788 11.718 0.000) 13.542 4.379 ( 3.551 5.293 -0.000) 6.373 4.473 ( 3.048 7.556 0.000) 8.147 4.699 ( -0.949 0.596 0.000) 1.121 4.926 ( -1.313 -3.604 0.000) 3.836 5.352 ( -5.558 4.073 0.000) 6.891 5.482 ( 0.316 -3.629 0.000) 3.642 5.615 ( 6.103 -4.435 0.000) 7.545 5.853 ( -0.670 -2.360 0.000) 2.453 6.104 ( 1.920 5.473 0.000) 5.800 6.202 ( 3.762 1.650 0.000) 4.108 6.220 ( -4.655 -2.284 0.000) 5.185 6.523 ( -5.163 -4.108 0.000) 6.598 ======================= Grid point 368 (72/75) ======================= q-point: ( 0.44 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -1.578 -0.076 0.000) 1.579 1.205 ( 6.797 -10.180 0.000) 12.241 1.232 ( -0.540 -6.735 0.000) 6.756 1.520 ( -5.966 -3.326 0.000) 6.831 1.631 ( 2.008 -7.000 0.000) 7.283 1.763 ( -1.726 -7.093 0.000) 7.300 1.840 ( 1.092 -5.264 0.000) 5.376 1.889 ( -5.470 -12.456 -0.000) 13.604 3.191 ( 2.296 12.094 0.000) 12.310 4.439 ( 2.485 6.668 -0.000) 7.116 4.488 ( -0.975 7.383 0.000) 7.447 4.717 ( 1.652 5.596 0.000) 5.835 4.909 ( -0.448 -3.523 0.000) 3.552 5.262 ( -3.019 2.904 0.000) 4.189 5.488 ( 0.197 -5.000 0.000) 5.004 5.739 ( 6.163 -4.961 0.000) 7.912 5.826 ( -2.522 -4.511 0.000) 5.168 6.125 ( -3.478 -1.061 -0.000) 3.636 6.133 ( 0.590 5.778 0.000) 5.808 6.256 ( 1.431 1.210 0.000) 1.875 6.453 ( -1.862 -3.622 0.000) 4.073 ======================= Grid point 384 (73/75) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( -0.259 -0.259 0.000) 0.366 1.058 ( -2.239 -2.239 0.000) 3.166 1.077 ( -4.117 -4.117 0.000) 5.822 1.557 ( -2.660 -2.660 0.000) 3.761 1.562 ( -4.743 -4.743 0.000) 6.708 1.695 ( -5.780 -5.780 0.000) 8.174 1.799 ( -11.668 -11.668 0.000) 16.501 1.807 ( -0.576 -0.576 0.000) 0.815 3.286 ( 7.187 7.187 0.000) 10.165 4.486 ( 5.566 5.566 -0.000) 7.871 4.627 ( 6.954 6.954 0.000) 9.835 4.704 ( 0.975 0.975 0.000) 1.379 4.882 ( -1.189 -1.189 0.000) 1.682 5.383 ( -2.169 -2.169 0.000) 3.067 5.428 ( -2.034 -2.034 0.000) 2.877 5.568 ( 1.252 1.252 0.000) 1.770 5.799 ( -3.120 -3.120 0.000) 4.413 6.156 ( -3.656 -3.656 0.000) 5.171 6.192 ( 2.931 2.931 0.000) 4.145 6.240 ( 2.132 2.132 0.000) 3.015 6.443 ( -3.825 -3.825 0.000) 5.409 ======================= Grid point 386 (74/75) ======================= q-point: ( 0.44 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -2.176 -1.800 0.000) 2.824 1.035 ( 3.773 -6.379 0.000) 7.411 1.087 ( 0.922 -7.881 0.000) 7.935 1.463 ( -4.627 -2.310 0.000) 5.172 1.522 ( -0.539 -3.831 0.000) 3.869 1.608 ( -5.088 -10.315 0.000) 11.502 1.619 ( -3.286 -8.616 -0.000) 9.221 1.801 ( -0.160 -3.113 0.000) 3.117 3.378 ( 2.363 7.285 0.000) 7.659 4.581 ( 3.938 7.665 -0.000) 8.618 4.647 ( -1.982 8.590 0.000) 8.815 4.806 ( 5.720 2.352 0.000) 6.184 4.866 ( -0.943 -0.335 0.000) 1.001 5.304 ( -3.696 1.462 0.000) 3.974 5.403 ( -0.641 -3.996 0.000) 4.047 5.644 ( 5.156 -4.184 0.000) 6.639 5.734 ( -3.890 -4.864 0.000) 6.228 6.087 ( -2.513 -2.431 0.000) 3.496 6.229 ( 0.941 3.884 0.000) 3.997 6.275 ( 1.083 0.713 0.000) 1.296 6.388 ( -1.619 -2.928 0.000) 3.346 ======================= Grid point 404 (75/75) ======================= q-point: ( 0.44 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 1.25e-05 1.25e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -1.615 -1.615 0.000) 2.284 0.945 ( -3.417 -3.417 0.000) 4.832 0.990 ( -1.455 -1.455 0.000) 2.057 1.438 ( -0.611 -0.611 0.000) 0.864 1.443 ( -4.337 -4.337 0.000) 6.133 1.483 ( -1.360 -1.360 0.000) 1.923 1.508 ( -3.135 -3.135 0.000) 4.434 1.751 ( -1.631 -1.631 0.000) 2.306 3.471 ( 2.398 2.398 0.000) 3.391 4.713 ( 5.423 5.423 -0.000) 7.670 4.781 ( 2.022 2.022 0.000) 2.859 4.804 ( 0.987 0.987 0.000) 1.396 4.885 ( 0.574 0.574 0.000) 0.811 5.312 ( -0.485 -0.485 0.000) 0.686 5.339 ( -2.093 -2.093 0.000) 2.960 5.605 ( 0.455 0.455 0.000) 0.643 5.650 ( -3.639 -3.639 0.000) 5.146 6.047 ( -1.321 -1.321 0.000) 1.868 6.279 ( 1.193 1.193 0.000) 1.687 6.286 ( 0.490 0.490 0.000) 0.693 6.346 ( -1.289 -1.289 0.000) 1.823 =================== 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 3/13608 10.0 210.420 210.420 152.110 -0.000 -0.000 0.000 3/13608 20.0 80.317 80.317 52.379 -0.000 -0.000 0.000 3/13608 30.0 58.413 58.413 34.892 -0.000 -0.000 0.000 3/13608 40.0 45.261 45.261 25.963 -0.000 -0.000 0.000 3/13608 50.0 35.765 35.765 20.177 -0.000 -0.000 0.000 3/13608 60.0 28.978 28.978 16.235 -0.000 -0.000 0.000 3/13608 70.0 24.121 24.121 13.475 -0.000 -0.000 0.000 3/13608 80.0 20.576 20.576 11.481 -0.000 -0.000 0.000 3/13608 90.0 17.917 17.917 9.994 -0.000 -0.000 0.000 3/13608 100.0 15.865 15.865 8.849 -0.000 -0.000 0.000 3/13608 110.0 14.240 14.240 7.944 -0.000 -0.000 0.000 3/13608 120.0 12.924 12.924 7.211 -0.000 -0.000 0.000 3/13608 130.0 11.838 11.838 6.606 -0.000 -0.000 0.000 3/13608 140.0 10.925 10.925 6.098 -0.000 -0.000 0.000 3/13608 150.0 10.147 10.147 5.665 -0.000 -0.000 0.000 3/13608 160.0 9.477 9.477 5.292 -0.000 -0.000 0.000 3/13608 170.0 8.892 8.892 4.966 -0.000 -0.000 0.000 3/13608 180.0 8.378 8.378 4.680 -0.000 -0.000 0.000 3/13608 190.0 7.922 7.922 4.425 -0.000 -0.000 0.000 3/13608 200.0 7.514 7.514 4.198 -0.000 -0.000 0.000 3/13608 210.0 7.147 7.147 3.994 -0.000 -0.000 0.000 3/13608 220.0 6.816 6.816 3.809 -0.000 -0.000 0.000 3/13608 230.0 6.514 6.514 3.640 -0.000 -0.000 0.000 3/13608 240.0 6.239 6.239 3.487 -0.000 -0.000 0.000 3/13608 250.0 5.987 5.987 3.346 -0.000 -0.000 0.000 3/13608 260.0 5.755 5.755 3.216 -0.000 -0.000 0.000 3/13608 270.0 5.540 5.540 3.096 -0.000 -0.000 0.000 3/13608 280.0 5.341 5.341 2.985 -0.000 -0.000 0.000 3/13608 290.0 5.157 5.157 2.882 -0.000 -0.000 0.000 3/13608 300.0 4.984 4.984 2.786 -0.000 -0.000 0.000 3/13608 310.0 4.823 4.823 2.696 -0.000 -0.000 0.000 3/13608 320.0 4.673 4.673 2.612 -0.000 -0.000 0.000 3/13608 330.0 4.531 4.531 2.533 -0.000 -0.000 0.000 3/13608 340.0 4.399 4.399 2.459 -0.000 -0.000 0.000 3/13608 350.0 4.273 4.273 2.389 -0.000 -0.000 0.000 3/13608 360.0 4.155 4.155 2.322 -0.000 -0.000 0.000 3/13608 370.0 4.043 4.043 2.260 -0.000 -0.000 0.000 3/13608 380.0 3.937 3.937 2.201 -0.000 -0.000 0.000 3/13608 390.0 3.837 3.837 2.145 -0.000 -0.000 0.000 3/13608 400.0 3.742 3.742 2.091 -0.000 -0.000 0.000 3/13608 410.0 3.651 3.651 2.041 -0.000 -0.000 0.000 3/13608 420.0 3.565 3.565 1.992 -0.000 -0.000 0.000 3/13608 430.0 3.482 3.482 1.946 -0.000 -0.000 0.000 3/13608 440.0 3.404 3.404 1.902 -0.000 -0.000 0.000 3/13608 450.0 3.329 3.329 1.861 -0.000 -0.000 0.000 3/13608 460.0 3.257 3.257 1.820 -0.000 -0.000 0.000 3/13608 470.0 3.188 3.188 1.782 -0.000 -0.000 0.000 3/13608 480.0 3.122 3.122 1.745 -0.000 -0.000 0.000 3/13608 490.0 3.059 3.059 1.710 -0.000 -0.000 0.000 3/13608 500.0 2.998 2.998 1.676 -0.000 -0.000 0.000 3/13608 510.0 2.940 2.940 1.643 -0.000 -0.000 0.000 3/13608 520.0 2.884 2.884 1.612 -0.000 -0.000 0.000 3/13608 530.0 2.830 2.830 1.582 -0.000 -0.000 0.000 3/13608 540.0 2.778 2.778 1.553 -0.000 -0.000 0.000 3/13608 550.0 2.728 2.728 1.525 -0.000 -0.000 0.000 3/13608 560.0 2.680 2.680 1.498 -0.000 -0.000 0.000 3/13608 570.0 2.633 2.633 1.472 -0.000 -0.000 0.000 3/13608 580.0 2.588 2.588 1.447 -0.000 -0.000 0.000 3/13608 590.0 2.545 2.545 1.422 -0.000 -0.000 0.000 3/13608 600.0 2.503 2.503 1.399 -0.000 -0.000 0.000 3/13608 610.0 2.462 2.462 1.376 -0.000 -0.000 0.000 3/13608 620.0 2.423 2.423 1.354 -0.000 -0.000 0.000 3/13608 630.0 2.385 2.385 1.333 -0.000 -0.000 0.000 3/13608 640.0 2.348 2.348 1.312 -0.000 -0.000 0.000 3/13608 650.0 2.312 2.312 1.292 -0.000 -0.000 0.000 3/13608 660.0 2.277 2.277 1.273 -0.000 -0.000 0.000 3/13608 670.0 2.244 2.244 1.254 -0.000 -0.000 0.000 3/13608 680.0 2.211 2.211 1.236 -0.000 -0.000 0.000 3/13608 690.0 2.179 2.179 1.218 -0.000 -0.000 0.000 3/13608 700.0 2.148 2.148 1.201 -0.000 -0.000 0.000 3/13608 710.0 2.118 2.118 1.184 -0.000 -0.000 0.000 3/13608 720.0 2.089 2.089 1.167 -0.000 -0.000 0.000 3/13608 730.0 2.061 2.061 1.152 -0.000 -0.000 0.000 3/13608 740.0 2.033 2.033 1.136 -0.000 -0.000 0.000 3/13608 750.0 2.006 2.006 1.121 -0.000 -0.000 0.000 3/13608 760.0 1.980 1.980 1.107 -0.000 -0.000 0.000 3/13608 770.0 1.955 1.955 1.092 -0.000 -0.000 0.000 3/13608 780.0 1.930 1.930 1.078 -0.000 -0.000 0.000 3/13608 790.0 1.906 1.906 1.065 -0.000 -0.000 0.000 3/13608 800.0 1.882 1.882 1.052 -0.000 -0.000 0.000 3/13608 810.0 1.859 1.859 1.039 -0.000 -0.000 0.000 3/13608 820.0 1.837 1.837 1.026 -0.000 -0.000 0.000 3/13608 830.0 1.815 1.815 1.014 -0.000 -0.000 0.000 3/13608 840.0 1.793 1.793 1.002 -0.000 -0.000 0.000 3/13608 850.0 1.772 1.772 0.990 -0.000 -0.000 0.000 3/13608 860.0 1.752 1.752 0.979 -0.000 -0.000 0.000 3/13608 870.0 1.732 1.732 0.968 -0.000 -0.000 0.000 3/13608 880.0 1.713 1.713 0.957 -0.000 -0.000 0.000 3/13608 890.0 1.693 1.693 0.946 -0.000 -0.000 0.000 3/13608 900.0 1.675 1.675 0.936 -0.000 -0.000 0.000 3/13608 910.0 1.657 1.657 0.926 -0.000 -0.000 0.000 3/13608 920.0 1.639 1.639 0.916 -0.000 -0.000 0.000 3/13608 930.0 1.621 1.621 0.906 -0.000 -0.000 0.000 3/13608 940.0 1.604 1.604 0.896 -0.000 -0.000 0.000 3/13608 950.0 1.587 1.587 0.887 -0.000 -0.000 0.000 3/13608 960.0 1.571 1.571 0.878 -0.000 -0.000 0.000 3/13608 970.0 1.555 1.555 0.869 -0.000 -0.000 0.000 3/13608 980.0 1.539 1.539 0.860 -0.000 -0.000 0.000 3/13608 990.0 1.524 1.524 0.851 -0.000 -0.000 0.000 3/13608 1000.0 1.509 1.509 0.843 -0.000 -0.000 0.000 3/13608 Thermal conductivity related properties were written into "kappa-m998.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:53:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|