----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:05:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.619297647063384 0.000000000000000 0.000000000000000 b -3.809648823531692 6.598505321351890 0.000000000000000 c 0.000000000000000 0.000000000000000 7.055357650000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.14777079903786 30.974 2 P 0.33333333333333 0.66666666666667 0.85222920096214 30.974 *3 Cl 0.83016556432083 0.16983443567917 0.69735143303360 35.453 4 Cl 0.33966887135833 0.16983443567917 0.69735143303360 35.453 5 Cl 0.16983443567917 0.83016556432083 0.30264856696640 35.453 6 Cl 0.66033112864167 0.83016556432083 0.30264856696640 35.453 7 Cl 0.16983443567917 0.33966887135833 0.30264856696640 35.453 8 Cl 0.83016556432083 0.66033112864167 0.69735143303360 35.453 *9 Cd 0.66666666666667 0.33333333333333 0.49386929848965 112.411 10 Cd 0.33333333333333 0.66666666666667 0.50613070151035 112.411 *11 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 12 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 13 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 *14 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.619297647063384 0.000000000000000 0.000000000000000 b -3.809648823531692 6.598505321351890 0.000000000000000 c 0.000000000000000 0.000000000000000 7.055357650000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.14777079903786 30.974 > 1 2 P 0.33333333333333 0.66666666666667 0.85222920096214 30.974 > 2 *3 Cl 0.83016556432083 0.16983443567917 0.69735143303360 35.453 > 3 4 Cl 0.33966887135833 0.16983443567917 0.69735143303360 35.453 > 4 5 Cl 0.16983443567917 0.83016556432083 0.30264856696640 35.453 > 5 6 Cl 0.66033112864167 0.83016556432083 0.30264856696640 35.453 > 6 7 Cl 0.16983443567917 0.33966887135833 0.30264856696640 35.453 > 7 8 Cl 0.83016556432083 0.66033112864167 0.69735143303360 35.453 > 8 *9 Cd 0.66666666666667 0.33333333333333 0.49386929848965 112.411 > 9 10 Cd 0.33333333333333 0.66666666666667 0.50613070151035 112.411 > 10 *11 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 11 12 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 12 13 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 13 *14 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.238595294126767 0.000000000000000 0.000000000000000 b -7.619297647063384 13.197010642703781 0.000000000000000 c 0.000000000000000 0.000000000000000 14.110715300000001 Atomic positions (fractional): *1 P 0.33333333333333 0.16666666666667 0.07388539951893 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.07388539951893 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.07388539951893 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.07388539951893 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.57388539951893 30.974 > 1 6 P 0.83333333333333 0.16666666666667 0.57388539951893 30.974 > 1 7 P 0.33333333333333 0.66666666666667 0.57388539951893 30.974 > 1 8 P 0.83333333333333 0.66666666666667 0.57388539951893 30.974 > 1 9 P 0.16666666666667 0.33333333333333 0.42611460048107 30.974 > 2 10 P 0.66666666666667 0.33333333333333 0.42611460048107 30.974 > 2 11 P 0.16666666666667 0.83333333333333 0.42611460048107 30.974 > 2 12 P 0.66666666666667 0.83333333333333 0.42611460048107 30.974 > 2 13 P 0.16666666666667 0.33333333333333 0.92611460048107 30.974 > 2 14 P 0.66666666666667 0.33333333333333 0.92611460048107 30.974 > 2 15 P 0.16666666666667 0.83333333333333 0.92611460048107 30.974 > 2 16 P 0.66666666666667 0.83333333333333 0.92611460048107 30.974 > 2 *17 Cl 0.41508278216042 0.08491721783958 0.34867571651680 35.453 > 3 18 Cl 0.91508278216042 0.08491721783958 0.34867571651680 35.453 > 3 19 Cl 0.41508278216042 0.58491721783958 0.34867571651680 35.453 > 3 20 Cl 0.91508278216042 0.58491721783958 0.34867571651680 35.453 > 3 21 Cl 0.41508278216042 0.08491721783958 0.84867571651680 35.453 > 3 22 Cl 0.91508278216042 0.08491721783958 0.84867571651680 35.453 > 3 23 Cl 0.41508278216042 0.58491721783958 0.84867571651680 35.453 > 3 24 Cl 0.91508278216042 0.58491721783958 0.84867571651680 35.453 > 3 25 Cl 0.16983443567917 0.08491721783958 0.34867571651680 35.453 > 4 26 Cl 0.66983443567917 0.08491721783958 0.34867571651680 35.453 > 4 27 Cl 0.16983443567917 0.58491721783958 0.34867571651680 35.453 > 4 28 Cl 0.66983443567917 0.58491721783958 0.34867571651680 35.453 > 4 29 Cl 0.16983443567917 0.08491721783958 0.84867571651680 35.453 > 4 30 Cl 0.66983443567917 0.08491721783958 0.84867571651680 35.453 > 4 31 Cl 0.16983443567917 0.58491721783958 0.84867571651680 35.453 > 4 32 Cl 0.66983443567917 0.58491721783958 0.84867571651680 35.453 > 4 33 Cl 0.08491721783958 0.41508278216042 0.15132428348320 35.453 > 5 34 Cl 0.58491721783958 0.41508278216042 0.15132428348320 35.453 > 5 35 Cl 0.08491721783958 0.91508278216042 0.15132428348320 35.453 > 5 36 Cl 0.58491721783958 0.91508278216042 0.15132428348320 35.453 > 5 37 Cl 0.08491721783958 0.41508278216042 0.65132428348320 35.453 > 5 38 Cl 0.58491721783958 0.41508278216042 0.65132428348320 35.453 > 5 39 Cl 0.08491721783958 0.91508278216042 0.65132428348320 35.453 > 5 40 Cl 0.58491721783958 0.91508278216042 0.65132428348320 35.453 > 5 41 Cl 0.33016556432083 0.41508278216042 0.15132428348320 35.453 > 6 42 Cl 0.83016556432083 0.41508278216042 0.15132428348320 35.453 > 6 43 Cl 0.33016556432083 0.91508278216042 0.15132428348320 35.453 > 6 44 Cl 0.83016556432083 0.91508278216042 0.15132428348320 35.453 > 6 45 Cl 0.33016556432083 0.41508278216042 0.65132428348320 35.453 > 6 46 Cl 0.83016556432083 0.41508278216042 0.65132428348320 35.453 > 6 47 Cl 0.33016556432083 0.91508278216042 0.65132428348320 35.453 > 6 48 Cl 0.83016556432083 0.91508278216042 0.65132428348320 35.453 > 6 49 Cl 0.08491721783958 0.16983443567917 0.15132428348320 35.453 > 7 50 Cl 0.58491721783958 0.16983443567917 0.15132428348320 35.453 > 7 51 Cl 0.08491721783958 0.66983443567917 0.15132428348320 35.453 > 7 52 Cl 0.58491721783958 0.66983443567917 0.15132428348320 35.453 > 7 53 Cl 0.08491721783958 0.16983443567917 0.65132428348320 35.453 > 7 54 Cl 0.58491721783958 0.16983443567917 0.65132428348320 35.453 > 7 55 Cl 0.08491721783958 0.66983443567917 0.65132428348320 35.453 > 7 56 Cl 0.58491721783958 0.66983443567917 0.65132428348320 35.453 > 7 57 Cl 0.41508278216042 0.33016556432083 0.34867571651680 35.453 > 8 58 Cl 0.91508278216042 0.33016556432083 0.34867571651680 35.453 > 8 59 Cl 0.41508278216042 0.83016556432083 0.34867571651680 35.453 > 8 60 Cl 0.91508278216042 0.83016556432083 0.34867571651680 35.453 > 8 61 Cl 0.41508278216042 0.33016556432083 0.84867571651680 35.453 > 8 62 Cl 0.91508278216042 0.33016556432083 0.84867571651680 35.453 > 8 63 Cl 0.41508278216042 0.83016556432083 0.84867571651680 35.453 > 8 64 Cl 0.91508278216042 0.83016556432083 0.84867571651680 35.453 > 8 *65 Cd 0.33333333333333 0.16666666666667 0.24693464924483 112.411 > 9 66 Cd 0.83333333333333 0.16666666666667 0.24693464924483 112.411 > 9 67 Cd 0.33333333333333 0.66666666666667 0.24693464924483 112.411 > 9 68 Cd 0.83333333333333 0.66666666666667 0.24693464924483 112.411 > 9 69 Cd 0.33333333333333 0.16666666666667 0.74693464924483 112.411 > 9 70 Cd 0.83333333333333 0.16666666666667 0.74693464924483 112.411 > 9 71 Cd 0.33333333333333 0.66666666666667 0.74693464924483 112.411 > 9 72 Cd 0.83333333333333 0.66666666666667 0.74693464924483 112.411 > 9 73 Cd 0.16666666666667 0.33333333333333 0.25306535075517 112.411 > 10 74 Cd 0.66666666666667 0.33333333333333 0.25306535075517 112.411 > 10 75 Cd 0.16666666666667 0.83333333333333 0.25306535075517 112.411 > 10 76 Cd 0.66666666666667 0.83333333333333 0.25306535075517 112.411 > 10 77 Cd 0.16666666666667 0.33333333333333 0.75306535075517 112.411 > 10 78 Cd 0.66666666666667 0.33333333333333 0.75306535075517 112.411 > 10 79 Cd 0.16666666666667 0.83333333333333 0.75306535075517 112.411 > 10 80 Cd 0.66666666666667 0.83333333333333 0.75306535075517 112.411 > 10 *81 Cd 0.25000000000000 0.00000000000000 0.00000000000000 112.411 > 11 82 Cd 0.75000000000000 0.00000000000000 0.00000000000000 112.411 > 11 83 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 11 84 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 11 85 Cd 0.25000000000000 0.00000000000000 0.50000000000000 112.411 > 11 86 Cd 0.75000000000000 0.00000000000000 0.50000000000000 112.411 > 11 87 Cd 0.25000000000000 0.50000000000000 0.50000000000000 112.411 > 11 88 Cd 0.75000000000000 0.50000000000000 0.50000000000000 112.411 > 11 89 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 12 90 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 12 91 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 12 92 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 12 93 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 12 94 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 12 95 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 12 96 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 12 97 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 13 98 Cd 0.50000000000000 0.25000000000000 0.00000000000000 112.411 > 13 99 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 13 100 Cd 0.50000000000000 0.75000000000000 0.00000000000000 112.411 > 13 101 Cd 0.00000000000000 0.25000000000000 0.50000000000000 112.411 > 13 102 Cd 0.50000000000000 0.25000000000000 0.50000000000000 112.411 > 13 103 Cd 0.00000000000000 0.75000000000000 0.50000000000000 112.411 > 13 104 Cd 0.50000000000000 0.75000000000000 0.50000000000000 112.411 > 13 *105 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 14 106 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 14 107 Cd 0.00000000000000 0.50000000000000 0.25000000000000 112.411 > 14 108 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 14 109 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 14 110 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 14 111 Cd 0.00000000000000 0.50000000000000 0.75000000000000 112.411 > 14 112 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9382438 -0.0000000 0.0000000 0.0000000 4.9382438 0.0000000 0.0000000 0.0000000 5.2915116 -------------------------- Born effective charges -------------------------- 1 P -1.0989720 -0.0000000 0.0000000 0.0000000 -1.0989720 0.0000000 0.0000000 -0.0000000 -1.2429459 2 P -1.0989720 -0.0000000 0.0000000 0.0000000 -1.0989720 0.0000000 0.0000000 -0.0000000 -1.2429459 3 Cl -1.6674105 0.2695163 0.1406760 0.2695163 -1.3561999 -0.0812193 0.1609304 -0.0929132 -1.7168645 4 Cl -1.6674105 -0.2695163 -0.1406760 -0.2695163 -1.3561999 -0.0812193 -0.1609304 -0.0929132 -1.7168645 5 Cl -1.6674105 0.2695163 0.1406760 0.2695163 -1.3561999 -0.0812193 0.1609304 -0.0929132 -1.7168645 6 Cl -1.6674105 -0.2695163 -0.1406760 -0.2695163 -1.3561999 -0.0812193 -0.1609304 -0.0929132 -1.7168645 7 Cl -1.2005946 -0.0000000 0.0000000 0.0000000 -1.8230157 0.1624386 0.0000000 0.1858264 -1.7168645 8 Cl -1.2005946 -0.0000000 0.0000000 0.0000000 -1.8230157 0.1624386 0.0000000 0.1858264 -1.7168645 9 Cd 1.7012143 -0.0000000 0.0000000 0.0000000 1.7012143 0.0000000 0.0000000 -0.0000000 2.6284843 10 Cd 1.7012143 -0.0000000 0.0000000 0.0000000 1.7012143 0.0000000 0.0000000 -0.0000000 2.6284843 11 Cd 0.8546838 -0.0000000 0.0000000 0.0000000 2.2945579 0.0547875 0.0000000 -0.0408228 1.8212183 12 Cd 1.9345894 -0.6234838 0.0474474 -0.6234838 1.2146523 -0.0273938 -0.0353536 0.0204114 1.8212183 13 Cd 1.9345894 0.6234838 -0.0474474 0.6234838 1.2146523 -0.0273938 0.0353536 0.0204114 1.8212183 14 Cd 3.1424840 -0.0000000 0.0000000 0.0000000 3.1424840 0.0000000 0.0000000 -0.0000000 2.0664556 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 703 Number of blocks in projector: 468 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 316 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 129 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (703, 687), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (129, 124), data: True |-- (256, 252), data: True |-- (316, 309), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 160 - Time: 0.597 Solver_block: 160 / 160 - Time: 0.397 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.015 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 703 Number of blocks in projector: 468 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 316 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 129 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (703, 687), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (129, 124), data: True |-- (256, 252), data: True |-- (316, 309), 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 08:05:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:05:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.619297647063384 0.000000000000000 0.000000000000000 b -3.809648823531692 6.598505321351890 0.000000000000000 c 0.000000000000000 0.000000000000000 7.055357650000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.14777079903786 30.974 2 P 0.33333333333333 0.66666666666667 0.85222920096214 30.974 3 Cl 0.83016556432083 0.16983443567917 0.69735143303360 35.453 4 Cl 0.33966887135833 0.16983443567917 0.69735143303360 35.453 5 Cl 0.16983443567917 0.83016556432083 0.30264856696640 35.453 6 Cl 0.66033112864167 0.83016556432083 0.30264856696640 35.453 7 Cl 0.16983443567917 0.33966887135833 0.30264856696640 35.453 8 Cl 0.83016556432083 0.66033112864167 0.69735143303360 35.453 9 Cd 0.66666666666667 0.33333333333333 0.49386929848965 112.411 10 Cd 0.33333333333333 0.66666666666667 0.50613070151035 112.411 11 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 12 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 13 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 14 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.238595294126767 0.000000000000000 0.000000000000000 b -7.619297647063384 13.197010642703781 0.000000000000000 c 0.000000000000000 0.000000000000000 14.110715300000001 Atomic positions (fractional): 1 P 0.33333333333333 0.16666666666667 0.07388539951893 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.07388539951893 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.07388539951893 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.07388539951893 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.57388539951893 30.974 > 1 6 P 0.83333333333333 0.16666666666667 0.57388539951893 30.974 > 1 7 P 0.33333333333333 0.66666666666667 0.57388539951893 30.974 > 1 8 P 0.83333333333333 0.66666666666667 0.57388539951893 30.974 > 1 9 P 0.16666666666667 0.33333333333333 0.42611460048107 30.974 > 9 10 P 0.66666666666667 0.33333333333333 0.42611460048107 30.974 > 9 11 P 0.16666666666667 0.83333333333333 0.42611460048107 30.974 > 9 12 P 0.66666666666667 0.83333333333333 0.42611460048107 30.974 > 9 13 P 0.16666666666667 0.33333333333333 0.92611460048107 30.974 > 9 14 P 0.66666666666667 0.33333333333333 0.92611460048107 30.974 > 9 15 P 0.16666666666667 0.83333333333333 0.92611460048107 30.974 > 9 16 P 0.66666666666667 0.83333333333333 0.92611460048107 30.974 > 9 17 Cl 0.41508278216042 0.08491721783958 0.34867571651680 35.453 > 17 18 Cl 0.91508278216042 0.08491721783958 0.34867571651680 35.453 > 17 19 Cl 0.41508278216042 0.58491721783958 0.34867571651680 35.453 > 17 20 Cl 0.91508278216042 0.58491721783958 0.34867571651680 35.453 > 17 21 Cl 0.41508278216042 0.08491721783958 0.84867571651680 35.453 > 17 22 Cl 0.91508278216042 0.08491721783958 0.84867571651680 35.453 > 17 23 Cl 0.41508278216042 0.58491721783958 0.84867571651680 35.453 > 17 24 Cl 0.91508278216042 0.58491721783958 0.84867571651680 35.453 > 17 25 Cl 0.16983443567917 0.08491721783958 0.34867571651680 35.453 > 25 26 Cl 0.66983443567917 0.08491721783958 0.34867571651680 35.453 > 25 27 Cl 0.16983443567917 0.58491721783958 0.34867571651680 35.453 > 25 28 Cl 0.66983443567917 0.58491721783958 0.34867571651680 35.453 > 25 29 Cl 0.16983443567917 0.08491721783958 0.84867571651680 35.453 > 25 30 Cl 0.66983443567917 0.08491721783958 0.84867571651680 35.453 > 25 31 Cl 0.16983443567917 0.58491721783958 0.84867571651680 35.453 > 25 32 Cl 0.66983443567917 0.58491721783958 0.84867571651680 35.453 > 25 33 Cl 0.08491721783958 0.41508278216042 0.15132428348320 35.453 > 33 34 Cl 0.58491721783958 0.41508278216042 0.15132428348320 35.453 > 33 35 Cl 0.08491721783958 0.91508278216042 0.15132428348320 35.453 > 33 36 Cl 0.58491721783958 0.91508278216042 0.15132428348320 35.453 > 33 37 Cl 0.08491721783958 0.41508278216042 0.65132428348320 35.453 > 33 38 Cl 0.58491721783958 0.41508278216042 0.65132428348320 35.453 > 33 39 Cl 0.08491721783958 0.91508278216042 0.65132428348320 35.453 > 33 40 Cl 0.58491721783958 0.91508278216042 0.65132428348320 35.453 > 33 41 Cl 0.33016556432083 0.41508278216042 0.15132428348320 35.453 > 41 42 Cl 0.83016556432083 0.41508278216042 0.15132428348320 35.453 > 41 43 Cl 0.33016556432083 0.91508278216042 0.15132428348320 35.453 > 41 44 Cl 0.83016556432083 0.91508278216042 0.15132428348320 35.453 > 41 45 Cl 0.33016556432083 0.41508278216042 0.65132428348320 35.453 > 41 46 Cl 0.83016556432083 0.41508278216042 0.65132428348320 35.453 > 41 47 Cl 0.33016556432083 0.91508278216042 0.65132428348320 35.453 > 41 48 Cl 0.83016556432083 0.91508278216042 0.65132428348320 35.453 > 41 49 Cl 0.08491721783958 0.16983443567917 0.15132428348320 35.453 > 49 50 Cl 0.58491721783958 0.16983443567917 0.15132428348320 35.453 > 49 51 Cl 0.08491721783958 0.66983443567917 0.15132428348320 35.453 > 49 52 Cl 0.58491721783958 0.66983443567917 0.15132428348320 35.453 > 49 53 Cl 0.08491721783958 0.16983443567917 0.65132428348320 35.453 > 49 54 Cl 0.58491721783958 0.16983443567917 0.65132428348320 35.453 > 49 55 Cl 0.08491721783958 0.66983443567917 0.65132428348320 35.453 > 49 56 Cl 0.58491721783958 0.66983443567917 0.65132428348320 35.453 > 49 57 Cl 0.41508278216042 0.33016556432083 0.34867571651680 35.453 > 57 58 Cl 0.91508278216042 0.33016556432083 0.34867571651680 35.453 > 57 59 Cl 0.41508278216042 0.83016556432083 0.34867571651680 35.453 > 57 60 Cl 0.91508278216042 0.83016556432083 0.34867571651680 35.453 > 57 61 Cl 0.41508278216042 0.33016556432083 0.84867571651680 35.453 > 57 62 Cl 0.91508278216042 0.33016556432083 0.84867571651680 35.453 > 57 63 Cl 0.41508278216042 0.83016556432083 0.84867571651680 35.453 > 57 64 Cl 0.91508278216042 0.83016556432083 0.84867571651680 35.453 > 57 65 Cd 0.33333333333333 0.16666666666667 0.24693464924483 112.411 > 65 66 Cd 0.83333333333333 0.16666666666667 0.24693464924483 112.411 > 65 67 Cd 0.33333333333333 0.66666666666667 0.24693464924483 112.411 > 65 68 Cd 0.83333333333333 0.66666666666667 0.24693464924483 112.411 > 65 69 Cd 0.33333333333333 0.16666666666667 0.74693464924483 112.411 > 65 70 Cd 0.83333333333333 0.16666666666667 0.74693464924483 112.411 > 65 71 Cd 0.33333333333333 0.66666666666667 0.74693464924483 112.411 > 65 72 Cd 0.83333333333333 0.66666666666667 0.74693464924483 112.411 > 65 73 Cd 0.16666666666667 0.33333333333333 0.25306535075517 112.411 > 73 74 Cd 0.66666666666667 0.33333333333333 0.25306535075517 112.411 > 73 75 Cd 0.16666666666667 0.83333333333333 0.25306535075517 112.411 > 73 76 Cd 0.66666666666667 0.83333333333333 0.25306535075517 112.411 > 73 77 Cd 0.16666666666667 0.33333333333333 0.75306535075517 112.411 > 73 78 Cd 0.66666666666667 0.33333333333333 0.75306535075517 112.411 > 73 79 Cd 0.16666666666667 0.83333333333333 0.75306535075517 112.411 > 73 80 Cd 0.66666666666667 0.83333333333333 0.75306535075517 112.411 > 73 81 Cd 0.25000000000000 0.00000000000000 0.00000000000000 112.411 > 81 82 Cd 0.75000000000000 0.00000000000000 0.00000000000000 112.411 > 81 83 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 81 84 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 81 85 Cd 0.25000000000000 0.00000000000000 0.50000000000000 112.411 > 81 86 Cd 0.75000000000000 0.00000000000000 0.50000000000000 112.411 > 81 87 Cd 0.25000000000000 0.50000000000000 0.50000000000000 112.411 > 81 88 Cd 0.75000000000000 0.50000000000000 0.50000000000000 112.411 > 81 89 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 89 90 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 89 91 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 89 92 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 89 93 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 89 94 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 89 95 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 89 96 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 89 97 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 97 98 Cd 0.50000000000000 0.25000000000000 0.00000000000000 112.411 > 97 99 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 97 100 Cd 0.50000000000000 0.75000000000000 0.00000000000000 112.411 > 97 101 Cd 0.00000000000000 0.25000000000000 0.50000000000000 112.411 > 97 102 Cd 0.50000000000000 0.25000000000000 0.50000000000000 112.411 > 97 103 Cd 0.00000000000000 0.75000000000000 0.50000000000000 112.411 > 97 104 Cd 0.50000000000000 0.75000000000000 0.50000000000000 112.411 > 97 105 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 105 106 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 105 107 Cd 0.00000000000000 0.50000000000000 0.25000000000000 112.411 > 105 108 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 105 109 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 105 110 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 105 111 Cd 0.00000000000000 0.50000000000000 0.75000000000000 112.411 > 105 112 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9382438 -0.0000000 0.0000000 0.0000000 4.9382438 0.0000000 0.0000000 0.0000000 5.2915116 -------------------------- Born effective charges -------------------------- 1 P -1.0989720 -0.0000000 0.0000000 0.0000000 -1.0989720 0.0000000 0.0000000 -0.0000000 -1.2429459 2 P -1.0989720 -0.0000000 0.0000000 0.0000000 -1.0989720 0.0000000 0.0000000 -0.0000000 -1.2429459 3 Cl -1.6674105 0.2695163 0.1406760 0.2695163 -1.3561999 -0.0812193 0.1609304 -0.0929132 -1.7168645 4 Cl -1.6674105 -0.2695163 -0.1406760 -0.2695163 -1.3561999 -0.0812193 -0.1609304 -0.0929132 -1.7168645 5 Cl -1.6674105 0.2695163 0.1406760 0.2695163 -1.3561999 -0.0812193 0.1609304 -0.0929132 -1.7168645 6 Cl -1.6674105 -0.2695163 -0.1406760 -0.2695163 -1.3561999 -0.0812193 -0.1609304 -0.0929132 -1.7168645 7 Cl -1.2005946 -0.0000000 0.0000000 0.0000000 -1.8230157 0.1624386 0.0000000 0.1858264 -1.7168645 8 Cl -1.2005946 -0.0000000 0.0000000 0.0000000 -1.8230157 0.1624386 0.0000000 0.1858264 -1.7168645 9 Cd 1.7012143 -0.0000000 0.0000000 0.0000000 1.7012143 0.0000000 0.0000000 -0.0000000 2.6284843 10 Cd 1.7012143 -0.0000000 0.0000000 0.0000000 1.7012143 0.0000000 0.0000000 -0.0000000 2.6284843 11 Cd 0.8546838 -0.0000000 0.0000000 0.0000000 2.2945579 0.0547875 0.0000000 -0.0408228 1.8212183 12 Cd 1.9345894 -0.6234838 0.0474474 -0.6234838 1.2146523 -0.0273938 -0.0353536 0.0204114 1.8212183 13 Cd 1.9345894 0.6234838 -0.0474474 0.6234838 1.2146523 -0.0273938 0.0353536 0.0204114 1.8212183 14 Cd 3.1424840 -0.0000000 0.0000000 0.0000000 3.1424840 0.0000000 0.0000000 -0.0000000 2.0664556 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, 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: 0.00000095 (yzy) 0.00000095 (yzy) 0.00000095 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000053 (yz) 0.00000053 (yz) 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 08:05:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:05:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.619297647063384 0.000000000000000 0.000000000000000 b -3.809648823531692 6.598505321351890 0.000000000000000 c 0.000000000000000 0.000000000000000 7.055357650000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.14777079903786 30.974 2 P 0.33333333333333 0.66666666666667 0.85222920096214 30.974 3 Cl 0.83016556432083 0.16983443567917 0.69735143303360 35.453 4 Cl 0.33966887135833 0.16983443567917 0.69735143303360 35.453 5 Cl 0.16983443567917 0.83016556432083 0.30264856696640 35.453 6 Cl 0.66033112864167 0.83016556432083 0.30264856696640 35.453 7 Cl 0.16983443567917 0.33966887135833 0.30264856696640 35.453 8 Cl 0.83016556432083 0.66033112864167 0.69735143303360 35.453 9 Cd 0.66666666666667 0.33333333333333 0.49386929848965 112.411 10 Cd 0.33333333333333 0.66666666666667 0.50613070151035 112.411 11 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 12 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 13 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 14 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.238595294126767 0.000000000000000 0.000000000000000 b -7.619297647063384 13.197010642703781 0.000000000000000 c 0.000000000000000 0.000000000000000 14.110715300000001 Atomic positions (fractional): 1 P 0.33333333333333 0.16666666666667 0.07388539951893 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.07388539951893 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.07388539951893 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.07388539951893 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.57388539951893 30.974 > 1 6 P 0.83333333333333 0.16666666666667 0.57388539951893 30.974 > 1 7 P 0.33333333333333 0.66666666666667 0.57388539951893 30.974 > 1 8 P 0.83333333333333 0.66666666666667 0.57388539951893 30.974 > 1 9 P 0.16666666666667 0.33333333333333 0.42611460048107 30.974 > 9 10 P 0.66666666666667 0.33333333333333 0.42611460048107 30.974 > 9 11 P 0.16666666666667 0.83333333333333 0.42611460048107 30.974 > 9 12 P 0.66666666666667 0.83333333333333 0.42611460048107 30.974 > 9 13 P 0.16666666666667 0.33333333333333 0.92611460048107 30.974 > 9 14 P 0.66666666666667 0.33333333333333 0.92611460048107 30.974 > 9 15 P 0.16666666666667 0.83333333333333 0.92611460048107 30.974 > 9 16 P 0.66666666666667 0.83333333333333 0.92611460048107 30.974 > 9 17 Cl 0.41508278216042 0.08491721783958 0.34867571651680 35.453 > 17 18 Cl 0.91508278216042 0.08491721783958 0.34867571651680 35.453 > 17 19 Cl 0.41508278216042 0.58491721783958 0.34867571651680 35.453 > 17 20 Cl 0.91508278216042 0.58491721783958 0.34867571651680 35.453 > 17 21 Cl 0.41508278216042 0.08491721783958 0.84867571651680 35.453 > 17 22 Cl 0.91508278216042 0.08491721783958 0.84867571651680 35.453 > 17 23 Cl 0.41508278216042 0.58491721783958 0.84867571651680 35.453 > 17 24 Cl 0.91508278216042 0.58491721783958 0.84867571651680 35.453 > 17 25 Cl 0.16983443567917 0.08491721783958 0.34867571651680 35.453 > 25 26 Cl 0.66983443567917 0.08491721783958 0.34867571651680 35.453 > 25 27 Cl 0.16983443567917 0.58491721783958 0.34867571651680 35.453 > 25 28 Cl 0.66983443567917 0.58491721783958 0.34867571651680 35.453 > 25 29 Cl 0.16983443567917 0.08491721783958 0.84867571651680 35.453 > 25 30 Cl 0.66983443567917 0.08491721783958 0.84867571651680 35.453 > 25 31 Cl 0.16983443567917 0.58491721783958 0.84867571651680 35.453 > 25 32 Cl 0.66983443567917 0.58491721783958 0.84867571651680 35.453 > 25 33 Cl 0.08491721783958 0.41508278216042 0.15132428348320 35.453 > 33 34 Cl 0.58491721783958 0.41508278216042 0.15132428348320 35.453 > 33 35 Cl 0.08491721783958 0.91508278216042 0.15132428348320 35.453 > 33 36 Cl 0.58491721783958 0.91508278216042 0.15132428348320 35.453 > 33 37 Cl 0.08491721783958 0.41508278216042 0.65132428348320 35.453 > 33 38 Cl 0.58491721783958 0.41508278216042 0.65132428348320 35.453 > 33 39 Cl 0.08491721783958 0.91508278216042 0.65132428348320 35.453 > 33 40 Cl 0.58491721783958 0.91508278216042 0.65132428348320 35.453 > 33 41 Cl 0.33016556432083 0.41508278216042 0.15132428348320 35.453 > 41 42 Cl 0.83016556432083 0.41508278216042 0.15132428348320 35.453 > 41 43 Cl 0.33016556432083 0.91508278216042 0.15132428348320 35.453 > 41 44 Cl 0.83016556432083 0.91508278216042 0.15132428348320 35.453 > 41 45 Cl 0.33016556432083 0.41508278216042 0.65132428348320 35.453 > 41 46 Cl 0.83016556432083 0.41508278216042 0.65132428348320 35.453 > 41 47 Cl 0.33016556432083 0.91508278216042 0.65132428348320 35.453 > 41 48 Cl 0.83016556432083 0.91508278216042 0.65132428348320 35.453 > 41 49 Cl 0.08491721783958 0.16983443567917 0.15132428348320 35.453 > 49 50 Cl 0.58491721783958 0.16983443567917 0.15132428348320 35.453 > 49 51 Cl 0.08491721783958 0.66983443567917 0.15132428348320 35.453 > 49 52 Cl 0.58491721783958 0.66983443567917 0.15132428348320 35.453 > 49 53 Cl 0.08491721783958 0.16983443567917 0.65132428348320 35.453 > 49 54 Cl 0.58491721783958 0.16983443567917 0.65132428348320 35.453 > 49 55 Cl 0.08491721783958 0.66983443567917 0.65132428348320 35.453 > 49 56 Cl 0.58491721783958 0.66983443567917 0.65132428348320 35.453 > 49 57 Cl 0.41508278216042 0.33016556432083 0.34867571651680 35.453 > 57 58 Cl 0.91508278216042 0.33016556432083 0.34867571651680 35.453 > 57 59 Cl 0.41508278216042 0.83016556432083 0.34867571651680 35.453 > 57 60 Cl 0.91508278216042 0.83016556432083 0.34867571651680 35.453 > 57 61 Cl 0.41508278216042 0.33016556432083 0.84867571651680 35.453 > 57 62 Cl 0.91508278216042 0.33016556432083 0.84867571651680 35.453 > 57 63 Cl 0.41508278216042 0.83016556432083 0.84867571651680 35.453 > 57 64 Cl 0.91508278216042 0.83016556432083 0.84867571651680 35.453 > 57 65 Cd 0.33333333333333 0.16666666666667 0.24693464924483 112.411 > 65 66 Cd 0.83333333333333 0.16666666666667 0.24693464924483 112.411 > 65 67 Cd 0.33333333333333 0.66666666666667 0.24693464924483 112.411 > 65 68 Cd 0.83333333333333 0.66666666666667 0.24693464924483 112.411 > 65 69 Cd 0.33333333333333 0.16666666666667 0.74693464924483 112.411 > 65 70 Cd 0.83333333333333 0.16666666666667 0.74693464924483 112.411 > 65 71 Cd 0.33333333333333 0.66666666666667 0.74693464924483 112.411 > 65 72 Cd 0.83333333333333 0.66666666666667 0.74693464924483 112.411 > 65 73 Cd 0.16666666666667 0.33333333333333 0.25306535075517 112.411 > 73 74 Cd 0.66666666666667 0.33333333333333 0.25306535075517 112.411 > 73 75 Cd 0.16666666666667 0.83333333333333 0.25306535075517 112.411 > 73 76 Cd 0.66666666666667 0.83333333333333 0.25306535075517 112.411 > 73 77 Cd 0.16666666666667 0.33333333333333 0.75306535075517 112.411 > 73 78 Cd 0.66666666666667 0.33333333333333 0.75306535075517 112.411 > 73 79 Cd 0.16666666666667 0.83333333333333 0.75306535075517 112.411 > 73 80 Cd 0.66666666666667 0.83333333333333 0.75306535075517 112.411 > 73 81 Cd 0.25000000000000 0.00000000000000 0.00000000000000 112.411 > 81 82 Cd 0.75000000000000 0.00000000000000 0.00000000000000 112.411 > 81 83 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 81 84 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 81 85 Cd 0.25000000000000 0.00000000000000 0.50000000000000 112.411 > 81 86 Cd 0.75000000000000 0.00000000000000 0.50000000000000 112.411 > 81 87 Cd 0.25000000000000 0.50000000000000 0.50000000000000 112.411 > 81 88 Cd 0.75000000000000 0.50000000000000 0.50000000000000 112.411 > 81 89 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 89 90 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 89 91 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 89 92 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 89 93 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 89 94 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 89 95 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 89 96 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 89 97 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 97 98 Cd 0.50000000000000 0.25000000000000 0.00000000000000 112.411 > 97 99 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 97 100 Cd 0.50000000000000 0.75000000000000 0.00000000000000 112.411 > 97 101 Cd 0.00000000000000 0.25000000000000 0.50000000000000 112.411 > 97 102 Cd 0.50000000000000 0.25000000000000 0.50000000000000 112.411 > 97 103 Cd 0.00000000000000 0.75000000000000 0.50000000000000 112.411 > 97 104 Cd 0.50000000000000 0.75000000000000 0.50000000000000 112.411 > 97 105 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 105 106 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 105 107 Cd 0.00000000000000 0.50000000000000 0.25000000000000 112.411 > 105 108 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 105 109 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 105 110 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 105 111 Cd 0.00000000000000 0.50000000000000 0.75000000000000 112.411 > 105 112 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9382438 -0.0000000 0.0000000 0.0000000 4.9382438 0.0000000 0.0000000 0.0000000 5.2915116 -------------------------- Born effective charges -------------------------- 1 P -1.0989720 -0.0000000 0.0000000 0.0000000 -1.0989720 0.0000000 0.0000000 -0.0000000 -1.2429459 2 P -1.0989720 -0.0000000 0.0000000 0.0000000 -1.0989720 0.0000000 0.0000000 -0.0000000 -1.2429459 3 Cl -1.6674105 0.2695163 0.1406760 0.2695163 -1.3561999 -0.0812193 0.1609304 -0.0929132 -1.7168645 4 Cl -1.6674105 -0.2695163 -0.1406760 -0.2695163 -1.3561999 -0.0812193 -0.1609304 -0.0929132 -1.7168645 5 Cl -1.6674105 0.2695163 0.1406760 0.2695163 -1.3561999 -0.0812193 0.1609304 -0.0929132 -1.7168645 6 Cl -1.6674105 -0.2695163 -0.1406760 -0.2695163 -1.3561999 -0.0812193 -0.1609304 -0.0929132 -1.7168645 7 Cl -1.2005946 -0.0000000 0.0000000 0.0000000 -1.8230157 0.1624386 0.0000000 0.1858264 -1.7168645 8 Cl -1.2005946 -0.0000000 0.0000000 0.0000000 -1.8230157 0.1624386 0.0000000 0.1858264 -1.7168645 9 Cd 1.7012143 -0.0000000 0.0000000 0.0000000 1.7012143 0.0000000 0.0000000 -0.0000000 2.6284843 10 Cd 1.7012143 -0.0000000 0.0000000 0.0000000 1.7012143 0.0000000 0.0000000 -0.0000000 2.6284843 11 Cd 0.8546838 -0.0000000 0.0000000 0.0000000 2.2945579 0.0547875 0.0000000 -0.0408228 1.8212183 12 Cd 1.9345894 -0.6234838 0.0474474 -0.6234838 1.2146523 -0.0273938 -0.0353536 0.0204114 1.8212183 13 Cd 1.9345894 0.6234838 -0.0474474 0.6234838 1.2146523 -0.0273938 0.0353536 0.0204114 1.8212183 14 Cd 3.1424840 -0.0000000 0.0000000 0.0000000 3.1424840 0.0000000 0.0000000 -0.0000000 2.0664556 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000095 (yzy) 0.00000095 (yzy) 0.00000095 (yyz) 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 ... [ 8 8 7 ] 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: 0.59, Number of G-points: 303, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/55) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 55 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 0.663 ( 0.000 0.000 0.000) 0.000 0.968 ( 0.000 0.000 0.000) 0.000 0.968 ( 0.000 0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.336 ( 0.000 0.000 0.000) 0.000 2.463 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 4.238 ( 0.000 0.000 0.000) 0.000 4.238 ( 0.000 0.000 0.000) 0.000 4.849 ( 0.000 0.000 0.000) 0.000 4.961 ( 0.000 0.000 0.000) 0.000 4.961 ( 0.000 0.000 0.000) 0.000 4.978 ( 0.000 0.000 0.000) 0.000 4.978 ( 0.000 0.000 0.000) 0.000 5.447 ( 0.000 0.000 0.000) 0.000 5.651 ( 0.000 0.000 0.000) 0.000 5.874 ( 0.000 0.000 0.000) 0.000 5.874 ( 0.000 0.000 0.000) 0.000 6.907 ( 0.000 0.000 0.000) 0.000 7.333 ( 0.000 0.000 0.000) 0.000 9.171 ( 0.000 0.000 0.000) 0.000 9.171 ( 0.000 0.000 0.000) 0.000 10.753 ( 0.000 0.000 0.000) 0.000 10.872 ( 0.000 0.000 0.000) 0.000 10.872 ( 0.000 0.000 0.000) 0.000 11.544 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/55) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 13.205 7.624 0.242) 15.250 0.316 ( 14.198 8.197 0.169) 16.395 0.673 ( 29.865 17.242 0.105) 34.485 0.735 ( 5.470 3.158 0.179) 6.319 1.005 ( 3.867 2.232 3.260) 5.529 1.042 ( 6.080 3.511 -3.145) 7.693 1.480 ( -0.896 -0.517 0.956) 1.409 1.485 ( -0.455 -0.262 -0.167) 0.551 1.605 ( 0.218 0.126 -3.218) 3.228 1.656 ( -2.494 -1.440 3.165) 4.279 2.010 ( -0.845 -0.488 -0.367) 1.042 2.166 ( -2.935 -1.694 -1.309) 3.633 2.195 ( -2.840 -1.640 1.722) 3.704 2.337 ( -0.107 -0.062 -0.328) 0.350 2.456 ( -0.591 -0.341 0.620) 0.922 2.629 ( -0.573 -0.331 -0.239) 0.703 2.817 ( -1.186 -0.685 -1.440) 1.987 2.893 ( 8.189 4.728 0.095) 9.456 3.060 ( -2.297 -1.326 0.203) 2.660 3.314 ( -1.969 -1.137 -0.050) 2.274 3.332 ( 2.297 1.326 -0.685) 2.740 3.353 ( 3.416 1.972 0.478) 3.974 3.814 ( -2.196 -1.268 0.638) 2.615 4.246 ( 0.772 0.446 0.406) 0.980 4.305 ( 5.711 3.297 -0.004) 6.594 4.793 ( -4.984 -2.878 0.687) 5.796 4.939 ( -1.292 -0.746 1.159) 1.889 4.991 ( 0.551 0.318 -0.455) 0.782 5.003 ( 3.852 2.224 -0.601) 4.489 5.195 ( 0.729 0.421 -0.762) 1.135 5.388 ( -4.930 -2.846 1.626) 5.920 5.642 ( -0.698 -0.403 -0.057) 0.807 5.870 ( -0.317 -0.183 -0.468) 0.595 6.478 ( 2.422 1.398 -2.115) 3.506 6.862 ( -3.894 -2.248 0.828) 4.571 7.312 ( -1.872 -1.081 0.035) 2.162 9.191 ( 1.768 1.021 0.077) 2.043 9.259 ( 7.715 4.454 -0.169) 8.911 10.720 ( -3.145 -1.816 0.002) 3.632 10.858 ( -1.251 -0.722 -0.053) 1.445 11.029 ( 0.442 0.255 -0.136) 0.528 11.524 ( -1.824 -1.053 0.274) 2.123 ======================= Grid point 2 (3/55) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 8.799 5.080 0.368) 10.167 0.614 ( 12.927 7.463 -0.832) 14.950 0.860 ( 6.139 3.544 1.011) 7.160 1.154 ( 9.351 5.399 4.890) 11.853 1.183 ( 6.329 3.654 -2.907) 7.865 1.277 ( 21.557 12.446 2.153) 24.985 1.447 ( -2.210 -1.276 0.422) 2.586 1.478 ( 2.061 1.190 0.204) 2.389 1.605 ( -1.214 -0.701 2.191) 2.601 1.609 ( 0.099 0.057 -3.706) 3.707 1.973 ( -2.552 -1.473 -1.612) 3.359 2.079 ( -4.891 -2.824 -2.785) 6.297 2.135 ( -2.545 -1.469 3.873) 4.861 2.324 ( -1.137 -0.657 -1.293) 1.843 2.441 ( -0.745 -0.430 0.889) 1.238 2.615 ( -0.575 -0.332 0.080) 0.669 2.763 ( -3.399 -1.962 -3.115) 5.010 3.016 ( -1.473 -0.850 0.531) 1.781 3.129 ( 12.015 6.937 0.425) 13.880 3.255 ( -3.206 -1.851 0.186) 3.707 3.397 ( 3.624 2.092 -0.977) 4.297 3.434 ( 3.589 2.072 0.503) 4.175 3.745 ( -3.978 -2.297 1.132) 4.731 4.268 ( 1.107 0.639 0.637) 1.428 4.455 ( 7.154 4.130 -0.440) 8.272 4.639 ( -8.757 -5.056 0.706) 10.137 4.914 ( -0.924 -0.533 1.194) 1.601 4.997 ( -0.023 -0.013 -0.264) 0.265 5.097 ( 0.379 0.219 1.500) 1.562 5.208 ( 1.893 1.093 -1.590) 2.703 5.295 ( -0.344 -0.199 0.896) 0.980 5.629 ( -0.156 -0.090 0.097) 0.204 5.861 ( -0.510 -0.294 -0.690) 0.907 6.520 ( -0.455 -0.263 -3.158) 3.202 6.772 ( -2.514 -1.451 1.360) 3.205 7.251 ( -3.694 -2.133 0.225) 4.271 9.241 ( 2.553 1.474 0.119) 2.950 9.486 ( 12.370 7.142 -0.300) 14.287 10.608 ( -7.124 -4.113 0.039) 8.227 10.822 ( -1.848 -1.067 -0.080) 2.135 11.053 ( 1.818 1.050 -0.265) 2.116 11.468 ( -3.083 -1.780 0.476) 3.592 ======================= Grid point 3 (4/55) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 2.684 1.550 0.690) 3.175 0.873 ( 10.539 6.085 -2.654) 12.456 1.026 ( 8.718 5.033 0.992) 10.115 1.217 ( -3.308 -1.910 3.762) 5.362 1.331 ( 0.317 0.183 1.949) 1.983 1.411 ( 0.916 0.529 -0.997) 1.454 1.413 ( 4.462 2.576 3.065) 5.995 1.606 ( -0.574 -0.331 -2.894) 2.969 1.625 ( 2.937 1.696 1.424) 3.678 1.808 ( 15.133 8.737 -0.201) 17.475 1.917 ( -0.455 -0.262 -1.156) 1.270 1.962 ( -5.359 -3.094 -3.705) 7.213 2.081 ( -2.340 -1.351 3.048) 4.074 2.295 ( -1.263 -0.729 -1.304) 1.956 2.429 ( -0.138 -0.080 0.562) 0.585 2.606 ( -0.257 -0.148 0.356) 0.464 2.668 ( -5.177 -2.989 -3.265) 6.811 2.997 ( -0.347 -0.200 0.324) 0.516 3.187 ( -2.611 -1.508 0.418) 3.044 3.367 ( 8.276 4.778 0.092) 9.557 3.497 ( 5.335 3.080 -0.357) 6.170 3.499 ( 2.183 1.260 0.302) 2.538 3.654 ( -3.472 -2.005 1.029) 4.139 4.290 ( 0.779 0.450 0.500) 1.029 4.423 ( -9.392 -5.423 0.165) 10.847 4.613 ( 6.849 3.954 -1.067) 7.980 4.900 ( -0.359 -0.207 0.744) 0.852 4.960 ( -8.715 -5.031 2.193) 10.299 4.993 ( -0.227 -0.131 -0.136) 0.295 5.262 ( 1.261 0.728 1.752) 2.278 5.411 ( 6.335 3.657 -3.198) 7.983 5.670 ( 5.183 2.993 0.990) 6.066 5.850 ( -0.409 -0.236 -0.509) 0.694 6.400 ( -8.948 -5.166 -1.255) 10.408 6.810 ( 4.581 2.645 -0.326) 5.300 7.156 ( -4.705 -2.717 0.488) 5.455 9.292 ( 1.853 1.070 0.091) 2.141 9.772 ( 13.059 7.540 -0.327) 15.083 10.417 ( -9.881 -5.705 0.131) 11.410 10.785 ( -1.372 -0.792 -0.061) 1.585 11.102 ( 2.352 1.358 -0.319) 2.735 11.398 ( -3.007 -1.736 0.473) 3.504 ======================= Grid point 4 (5/55) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 0.000 0.000 -0.000) 0.000 1.045 ( -0.000 -0.000 0.000) 0.000 1.117 ( 0.000 0.000 -0.000) 0.000 1.205 ( -0.000 -0.000 -0.000) 0.000 1.220 ( 0.000 0.000 0.000) 0.000 1.423 ( 0.000 0.000 0.000) 0.000 1.547 ( 0.000 0.000 -0.000) 0.000 1.568 ( 0.000 0.000 -0.000) 0.000 1.675 ( 0.000 0.000 -0.000) 0.000 1.852 ( 0.000 0.000 -0.000) 0.000 1.888 ( 0.000 0.000 -0.000) 0.000 2.048 ( -0.000 -0.000 -0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.000 -0.000) 0.000 2.582 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 -0.000) 0.000 2.995 ( 0.000 0.000 -0.000) 0.000 3.156 ( 0.000 0.000 -0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.523 ( 0.000 0.000 0.000) 0.000 3.529 ( 0.000 0.000 -0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 4.295 ( 0.000 0.000 -0.000) 0.000 4.299 ( 0.000 0.000 -0.000) 0.000 4.768 ( -0.000 -0.000 0.000) 0.000 4.780 ( 0.000 0.000 -0.000) 0.000 4.897 ( 0.000 0.000 0.000) 0.000 4.990 ( 0.000 0.000 0.000) 0.000 5.276 ( 0.000 0.000 -0.000) 0.000 5.470 ( 0.000 0.000 -0.000) 0.000 5.784 ( 0.000 0.000 -0.000) 0.000 5.846 ( 0.000 0.000 -0.000) 0.000 6.257 ( 0.000 0.000 0.000) 0.000 6.884 ( -0.000 -0.000 0.000) 0.000 7.085 ( 0.000 0.000 -0.000) 0.000 9.314 ( 0.000 0.000 -0.000) 0.000 9.973 ( 0.000 0.000 -0.000) 0.000 10.252 ( 0.000 0.000 0.000) 0.000 10.769 ( 0.000 0.000 0.000) 0.000 11.134 ( 0.000 0.000 -0.000) 0.000 11.359 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/55) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 7.800 13.510 0.000) 15.600 0.533 ( 7.338 12.709 0.000) 14.675 0.819 ( 3.510 6.080 0.000) 7.020 1.059 ( 2.641 4.575 0.000) 5.282 1.124 ( 12.816 22.198 0.000) 25.632 1.183 ( 7.114 12.321 0.000) 14.228 1.459 ( -1.329 -2.301 0.000) 2.657 1.478 ( 0.190 0.329 0.000) 0.380 1.608 ( 0.178 0.308 0.000) 0.356 1.613 ( -1.367 -2.368 0.000) 2.734 1.981 ( -1.752 -3.034 0.000) 3.503 2.117 ( -1.832 -3.173 0.000) 3.664 2.141 ( -1.925 -3.335 0.000) 3.850 2.328 ( -0.701 -1.214 0.000) 1.402 2.448 ( -0.159 -0.276 0.000) 0.319 2.628 ( 0.055 0.096 0.000) 0.110 2.777 ( -1.852 -3.207 0.000) 3.703 3.006 ( 0.180 0.311 0.000) 0.359 3.080 ( 5.655 9.795 0.000) 11.310 3.273 ( -1.810 -3.135 0.000) 3.621 3.375 ( 1.715 2.970 0.000) 3.429 3.412 ( 2.232 3.865 0.000) 4.463 3.768 ( -1.991 -3.448 0.000) 3.981 4.273 ( 1.207 2.090 0.000) 2.414 4.402 ( 3.644 6.311 0.000) 7.287 4.687 ( -4.695 -8.131 0.000) 9.389 4.945 ( -0.338 -0.586 0.000) 0.676 4.964 ( 0.067 0.117 0.000) 0.135 5.082 ( 2.115 3.663 0.000) 4.229 5.211 ( 0.605 1.048 0.000) 1.210 5.299 ( -2.539 -4.398 0.000) 5.079 5.630 ( -0.420 -0.727 0.000) 0.840 5.867 ( -0.153 -0.266 0.000) 0.307 6.533 ( 2.254 3.903 0.000) 4.507 6.777 ( -3.544 -6.139 0.000) 7.088 7.271 ( -1.890 -3.274 0.000) 3.780 9.232 ( 1.735 3.005 0.000) 3.470 9.410 ( 6.374 11.039 0.000) 12.747 10.647 ( -3.459 -5.991 0.000) 6.918 10.831 ( -1.136 -1.968 0.000) 2.272 11.045 ( 0.930 1.610 0.000) 1.859 11.485 ( -1.676 -2.904 0.000) 3.353 ======================= Grid point 11 (7/55) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 1.496 11.569 0.061) 11.666 0.778 ( 8.223 9.839 -1.047) 12.866 0.947 ( 6.469 5.036 0.903) 8.248 1.186 ( 6.921 1.195 0.086) 7.024 1.287 ( 2.600 3.674 4.266) 6.202 1.397 ( -1.268 -2.862 -1.170) 3.342 1.416 ( -1.266 -0.227 0.156) 1.296 1.601 ( 2.875 2.842 0.551) 4.080 1.615 ( 0.010 0.427 -0.085) 0.435 1.682 ( 13.653 17.299 -0.968) 22.059 1.891 ( -2.783 -7.107 -1.086) 7.709 2.047 ( -4.346 -0.263 -3.760) 5.752 2.092 ( -0.686 -2.466 4.185) 4.906 2.288 ( -1.295 -3.281 -0.892) 3.638 2.452 ( -0.288 1.741 0.282) 1.787 2.627 ( -1.065 1.126 0.515) 1.634 2.703 ( -2.979 -4.007 -2.285) 5.491 2.990 ( 0.081 -1.130 0.313) 1.175 3.204 ( -2.412 -3.487 0.187) 4.244 3.320 ( 7.729 12.278 0.276) 14.511 3.443 ( 3.639 2.502 -0.368) 4.431 3.484 ( 2.290 3.037 0.081) 3.804 3.689 ( -3.372 -3.437 0.646) 4.859 4.315 ( -0.034 4.238 0.404) 4.257 4.485 ( -5.663 -8.016 -0.123) 9.816 4.536 ( 3.967 1.173 -0.167) 4.140 4.922 ( -1.729 0.900 0.553) 2.026 4.978 ( 1.127 -1.331 -0.342) 1.778 5.023 ( -5.973 -7.313 1.421) 9.548 5.236 ( 1.632 0.346 0.945) 1.917 5.362 ( 6.217 8.084 -1.951) 10.383 5.627 ( 1.364 -0.060 0.539) 1.468 5.858 ( -0.681 -0.410 -0.334) 0.862 6.543 ( -8.820 2.486 -1.448) 9.278 6.714 ( 5.949 -4.137 0.525) 7.265 7.190 ( -3.471 -4.246 0.221) 5.488 9.293 ( 1.432 3.743 0.070) 4.008 9.655 ( 10.405 10.311 -0.192) 14.649 10.495 ( -7.000 -7.712 0.053) 10.416 10.790 ( -1.197 -2.127 -0.040) 2.441 11.090 ( 1.785 2.774 -0.181) 3.304 11.419 ( -2.519 -3.315 0.283) 4.173 ======================= Grid point 12 (8/55) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -4.510 10.145 0.167) 11.103 0.981 ( 7.501 5.157 -2.715) 9.499 1.121 ( 5.756 3.282 1.490) 6.791 1.170 ( -2.736 -1.111 3.721) 4.751 1.300 ( -6.070 -2.952 -2.340) 7.144 1.399 ( 0.991 -1.107 -0.539) 1.581 1.443 ( 9.723 0.006 4.410) 10.676 1.591 ( -2.340 -2.314 -2.517) 4.143 1.680 ( 1.883 3.296 0.636) 3.849 1.772 ( -0.528 -7.866 -1.558) 8.036 1.977 ( -2.823 3.567 -0.784) 4.616 2.034 ( 6.167 8.737 0.371) 10.701 2.068 ( -1.030 0.468 1.536) 1.907 2.244 ( 0.866 -4.007 -0.749) 4.168 2.468 ( -0.765 3.417 -0.010) 3.502 2.596 ( -3.225 -2.592 -0.392) 4.156 2.629 ( -1.623 0.653 -0.968) 1.999 2.991 ( 0.372 -0.070 0.128) 0.400 3.143 ( -0.525 -3.106 0.216) 3.157 3.479 ( 2.287 5.296 -0.601) 5.801 3.519 ( 0.858 1.287 0.238) 1.565 3.555 ( -1.203 1.727 0.689) 2.214 3.644 ( 2.433 3.066 0.111) 3.916 4.283 ( -4.127 -9.288 0.107) 10.164 4.344 ( -2.060 5.174 0.122) 5.571 4.667 ( 8.218 1.627 -1.074) 8.446 4.835 ( -6.730 -7.692 1.295) 10.303 4.911 ( -0.954 0.979 0.413) 1.428 4.983 ( 0.545 -0.933 0.035) 1.081 5.258 ( 1.190 -0.782 0.505) 1.511 5.495 ( 0.070 5.180 -1.501) 5.393 5.718 ( 8.067 1.749 0.962) 8.310 5.830 ( -1.354 -2.823 -0.372) 3.153 6.385 ( -10.243 4.126 -0.334) 11.047 6.813 ( 6.754 -2.367 -0.366) 7.166 7.093 ( -2.728 -3.611 0.315) 4.537 9.338 ( -0.456 3.429 0.040) 3.460 9.915 ( 9.246 7.060 -0.194) 11.635 10.292 ( -7.420 -7.023 0.117) 10.217 10.760 ( -0.096 -1.655 -0.023) 1.657 11.143 ( 0.769 2.926 -0.176) 3.031 11.354 ( -1.146 -2.899 0.231) 3.126 ======================= Grid point 19 (9/55) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 4.038 6.995 0.000) 8.077 1.004 ( 5.911 10.237 0.000) 11.821 1.021 ( 2.235 3.872 0.000) 4.471 1.221 ( 0.300 0.519 0.000) 0.600 1.301 ( -0.577 -1.000 0.000) 1.155 1.337 ( -0.179 -0.310 0.000) 0.358 1.400 ( -0.714 -1.237 0.000) 1.428 1.597 ( -2.054 -3.557 0.000) 4.108 1.677 ( 2.382 4.126 0.000) 4.765 1.740 ( -3.957 -6.854 0.000) 7.914 1.999 ( 7.050 12.210 0.000) 14.099 2.062 ( 0.329 0.571 0.000) 0.659 2.063 ( 1.257 2.178 0.000) 2.514 2.211 ( -2.497 -4.325 0.000) 4.994 2.494 ( 1.321 2.288 0.000) 2.642 2.620 ( -2.539 -4.397 0.000) 5.077 2.644 ( 0.224 0.388 0.000) 0.448 2.987 ( 0.473 0.819 0.000) 0.946 3.129 ( -2.333 -4.042 0.000) 4.667 3.486 ( 1.463 2.533 0.000) 2.925 3.518 ( 1.954 3.384 0.000) 3.908 3.577 ( 3.580 6.200 0.000) 7.159 3.638 ( 1.635 2.833 0.000) 3.271 4.269 ( -7.450 -12.904 0.000) 14.901 4.414 ( 3.094 5.359 0.000) 6.189 4.581 ( 1.610 2.788 0.000) 3.219 4.854 ( -5.463 -9.462 0.000) 10.925 4.933 ( 0.043 0.075 0.000) 0.086 4.963 ( -0.220 -0.381 0.000) 0.440 5.242 ( 0.217 0.375 0.000) 0.433 5.541 ( 5.223 9.046 0.000) 10.446 5.632 ( 0.718 1.244 0.000) 1.436 5.830 ( -1.656 -2.868 0.000) 3.311 6.564 ( -1.229 -2.129 0.000) 2.459 6.676 ( 1.213 2.100 0.000) 2.425 7.098 ( -2.859 -4.952 0.000) 5.718 9.365 ( 1.881 3.259 0.000) 3.763 9.862 ( 6.451 11.174 0.000) 12.902 10.324 ( -5.726 -9.918 0.000) 11.452 10.751 ( -1.015 -1.758 0.000) 2.030 11.153 ( 2.152 3.728 0.000) 4.305 11.348 ( -2.306 -3.994 0.000) 4.612 ======================= Grid point 20 (10/55) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -4.213 7.298 -0.000) 8.427 1.046 ( -0.524 0.908 0.000) 1.048 1.117 ( 1.817 -3.148 -0.000) 3.635 1.213 ( -3.395 5.880 -0.000) 6.789 1.277 ( -1.084 1.878 -0.000) 2.169 1.388 ( 0.325 -0.563 0.000) 0.651 1.420 ( 2.069 -3.584 0.000) 4.138 1.474 ( 4.076 -7.059 0.000) 8.151 1.685 ( 0.749 -1.298 -0.000) 1.499 1.720 ( -0.510 0.883 0.000) 1.020 2.046 ( -2.305 3.992 0.000) 4.610 2.088 ( -0.358 0.620 0.000) 0.716 2.141 ( 0.368 -0.637 -0.000) 0.735 2.180 ( 0.002 -0.004 -0.000) 0.005 2.526 ( -1.111 1.924 0.000) 2.222 2.559 ( 0.448 -0.776 -0.000) 0.896 2.646 ( -0.339 0.587 -0.000) 0.678 3.006 ( -0.986 1.708 -0.000) 1.972 3.077 ( 1.944 -3.367 0.000) 3.887 3.524 ( -0.417 0.723 -0.000) 0.835 3.547 ( 0.028 -0.049 0.000) 0.057 3.554 ( -0.249 0.432 -0.000) 0.499 3.796 ( -5.795 10.038 -0.000) 11.591 4.085 ( 6.000 -10.393 0.000) 12.000 4.473 ( -4.438 7.686 0.000) 8.875 4.648 ( 3.507 -6.075 -0.000) 7.015 4.713 ( 1.119 -1.939 0.000) 2.239 4.932 ( -0.675 1.170 0.000) 1.351 4.960 ( 0.745 -1.290 -0.000) 1.490 5.246 ( 0.191 -0.330 0.000) 0.381 5.607 ( -3.810 6.599 0.000) 7.620 5.731 ( 2.137 -3.701 0.000) 4.274 5.744 ( 1.340 -2.320 -0.000) 2.679 6.528 ( -5.328 9.229 -0.000) 10.657 6.718 ( 4.192 -7.261 -0.000) 8.385 7.040 ( 0.897 -1.554 0.000) 1.795 9.398 ( -1.259 2.181 -0.000) 2.519 10.026 ( -2.441 4.228 0.000) 4.882 10.173 ( 2.765 -4.790 -0.000) 5.531 10.733 ( 0.524 -0.908 0.000) 1.049 11.206 ( -1.873 3.245 0.000) 3.747 11.293 ( 1.831 -3.171 -0.000) 3.661 ======================= Grid point 73 (11/55) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( 0.000 0.000 16.520) 16.520 0.346 ( 0.000 -0.000 16.520) 16.520 0.657 ( 0.000 0.000 -0.573) 0.573 0.738 ( 0.000 0.000 35.375) 35.375 0.929 ( 0.000 0.000 -3.867) 3.867 0.929 ( 0.000 -0.000 -3.867) 3.867 1.367 ( 0.000 0.000 -7.214) 7.214 1.367 ( -0.000 -0.000 -7.214) 7.214 1.708 ( 0.000 0.000 5.804) 5.804 1.708 ( 0.000 -0.000 5.804) 5.804 2.038 ( 0.000 0.000 1.465) 1.465 2.227 ( 0.000 0.000 2.535) 2.535 2.227 ( -0.000 -0.000 2.535) 2.535 2.298 ( 0.000 -0.000 -3.455) 3.455 2.617 ( 0.000 0.000 -1.746) 1.746 2.617 ( 0.000 -0.000 -1.746) 1.746 2.652 ( 0.000 -0.000 -9.786) 9.786 3.044 ( -0.000 -0.000 -1.224) 1.224 3.116 ( 0.000 0.000 2.021) 2.021 3.294 ( 0.000 0.000 -4.179) 4.179 3.294 ( 0.000 -0.000 -4.179) 4.179 3.348 ( 0.000 0.000 3.887) 3.887 3.348 ( 0.000 -0.000 3.887) 3.887 4.207 ( 0.000 0.000 -2.774) 2.774 4.207 ( 0.000 -0.000 -2.774) 2.774 4.954 ( 0.000 0.000 -0.345) 0.345 4.954 ( 0.000 -0.000 -0.345) 0.345 4.982 ( 0.000 0.000 0.105) 0.105 4.982 ( 0.000 -0.000 0.105) 0.105 5.155 ( -0.000 0.000 -4.409) 4.409 5.764 ( -0.000 -0.000 9.133) 9.133 5.884 ( 0.000 0.000 0.918) 0.918 5.884 ( 0.000 -0.000 0.918) 0.918 6.147 ( 0.000 0.000 -5.277) 5.277 6.938 ( -0.000 0.000 -2.990) 2.990 7.346 ( -0.000 0.000 1.002) 1.002 9.169 ( 0.000 0.000 -0.163) 0.163 9.169 ( 0.000 -0.000 -0.163) 0.163 10.757 ( -0.000 0.000 0.389) 0.389 10.871 ( 0.000 0.000 -0.048) 0.048 10.871 ( -0.000 -0.000 -0.048) 0.048 11.690 ( 0.000 0.000 -0.432) 0.432 ======================= Grid point 74 (12/55) ======================= q-point: ( 0.12 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 7.754 4.477 11.220) 14.355 0.484 ( 9.743 5.625 12.593) 16.886 0.733 ( 6.080 3.510 -0.273) 7.026 0.942 ( 5.278 3.047 -3.045) 6.813 0.978 ( 17.765 10.256 21.437) 29.671 1.028 ( 6.405 3.698 -1.574) 7.562 1.352 ( -0.924 -0.533 -8.049) 8.119 1.393 ( 1.783 1.030 -5.103) 5.503 1.673 ( -1.535 -0.886 5.257) 5.548 1.767 ( 1.294 0.747 5.103) 5.318 2.022 ( -1.716 -0.991 0.876) 2.167 2.166 ( -4.227 -2.441 1.142) 5.013 2.237 ( -0.564 -0.326 2.957) 3.028 2.296 ( -0.347 -0.200 -3.377) 3.400 2.424 ( -5.769 -3.331 -3.494) 7.522 2.615 ( 0.054 0.031 -0.898) 0.900 2.766 ( -1.058 -0.611 -6.573) 6.686 2.955 ( 3.564 2.058 4.149) 5.844 3.095 ( -1.570 -0.907 2.784) 3.323 3.277 ( -1.417 -0.818 -3.462) 3.829 3.350 ( 0.916 0.529 2.079) 2.333 3.391 ( 2.963 1.710 3.135) 4.640 3.524 ( 8.272 4.776 -14.164) 17.084 4.225 ( 1.229 0.710 -2.362) 2.756 4.276 ( 6.009 3.469 -2.761) 7.467 4.956 ( -1.235 -0.713 0.369) 1.473 4.969 ( 0.159 0.092 2.895) 2.901 4.982 ( 0.761 0.440 -0.375) 0.956 5.006 ( 0.527 0.305 1.832) 1.931 5.109 ( -1.419 -0.819 -5.159) 5.413 5.565 ( -11.129 -6.426 11.561) 17.286 5.793 ( -4.101 -2.368 9.296) 10.432 5.871 ( -0.731 -0.422 0.548) 1.007 6.281 ( 5.933 3.425 -11.358) 13.264 6.869 ( -4.938 -2.851 -1.669) 5.941 7.319 ( -2.189 -1.264 0.683) 2.618 9.191 ( 1.815 1.048 -0.120) 2.099 9.256 ( 7.617 4.398 -0.180) 8.797 10.719 ( -3.343 -1.930 0.001) 3.860 10.856 ( -1.264 -0.730 -0.058) 1.461 10.942 ( 3.931 2.270 -3.155) 5.528 11.612 ( -4.906 -2.833 3.043) 6.431 ======================= Grid point 75 (13/55) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 6.101 3.523 4.727) 8.484 0.700 ( 9.385 5.418 8.828) 13.977 0.881 ( 7.083 4.089 1.188) 8.265 1.074 ( 6.851 3.955 -6.475) 10.223 1.219 ( 10.513 6.070 -1.189) 12.198 1.323 ( -1.588 -0.917 -6.810) 7.053 1.407 ( 8.273 4.776 -2.350) 9.837 1.469 ( 14.327 8.271 12.081) 20.484 1.647 ( -0.855 -0.494 4.349) 4.460 1.734 ( -2.711 -1.565 6.777) 7.465 1.959 ( -3.591 -2.073 0.241) 4.154 2.042 ( -6.957 -4.017 -0.967) 8.091 2.213 ( -1.610 -0.929 3.995) 4.406 2.287 ( -0.267 -0.154 -1.874) 1.899 2.375 ( -0.323 -0.187 -6.281) 6.292 2.619 ( 0.170 0.098 0.291) 0.351 2.677 ( -4.722 -2.726 -5.457) 7.714 3.059 ( -1.606 -0.927 3.208) 3.705 3.152 ( 11.309 6.529 1.474) 13.142 3.239 ( -1.956 -1.129 -1.697) 2.825 3.385 ( 2.539 1.466 -0.262) 2.943 3.460 ( 3.005 1.735 1.966) 3.988 3.601 ( 0.074 0.043 -10.841) 10.841 4.256 ( 1.439 0.831 -1.769) 2.426 4.430 ( 7.327 4.230 -2.224) 8.748 4.784 ( -12.279 -7.089 7.047) 15.833 4.928 ( -1.271 -0.734 0.080) 1.470 4.991 ( 0.094 0.054 -0.271) 0.292 5.117 ( 0.318 0.183 0.503) 0.623 5.150 ( 9.194 5.308 -1.462) 10.717 5.384 ( -5.950 -3.435 7.228) 9.973 5.709 ( -2.694 -1.555 5.809) 6.590 5.855 ( -0.709 -0.409 0.125) 0.828 6.387 ( 3.004 1.734 -8.438) 9.123 6.756 ( -4.373 -2.525 -2.641) 5.699 7.253 ( -3.860 -2.229 -0.017) 4.458 9.241 ( 2.550 1.472 -0.114) 2.946 9.480 ( 12.251 7.073 -0.254) 14.148 10.605 ( -7.060 -4.076 -0.234) 8.156 10.821 ( -1.817 -1.049 -0.014) 2.098 11.017 ( 3.160 1.824 -2.194) 4.257 11.511 ( -4.416 -2.550 2.444) 5.655 ======================= Grid point 76 (14/55) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 1.600 0.924 1.284) 2.250 0.880 ( 6.845 3.952 4.093) 8.900 1.045 ( 7.676 4.432 0.977) 8.917 1.200 ( 3.490 2.015 -4.221) 5.836 1.254 ( -3.783 -2.184 -8.805) 9.828 1.429 ( -1.151 -0.665 0.567) 1.445 1.476 ( 10.703 6.179 3.304) 12.792 1.628 ( -1.415 -0.817 3.950) 4.275 1.637 ( -0.441 -0.255 0.277) 0.580 1.849 ( 2.213 1.278 1.086) 2.777 1.883 ( -6.333 -3.656 -3.779) 8.231 1.949 ( 9.707 5.605 6.866) 13.145 2.159 ( -2.841 -1.640 4.239) 5.361 2.291 ( 0.687 0.397 0.939) 1.229 2.376 ( 0.266 0.154 -5.248) 5.257 2.587 ( -3.226 -1.863 -4.546) 5.877 2.619 ( -0.138 -0.080 0.866) 0.880 3.027 ( -1.186 -0.685 2.401) 2.764 3.197 ( -1.713 -0.989 0.436) 2.026 3.346 ( 4.580 2.644 -2.433) 5.822 3.494 ( 6.582 3.800 0.309) 7.606 3.513 ( 1.739 1.004 1.128) 2.303 3.577 ( -0.218 -0.126 -6.481) 6.486 4.281 ( 0.691 0.399 -1.374) 1.589 4.507 ( -11.783 -6.803 4.537) 14.343 4.585 ( 6.868 3.965 -1.269) 8.032 4.903 ( -0.991 -0.572 -0.472) 1.238 4.990 ( -0.113 -0.065 -0.184) 0.226 5.028 ( -7.669 -4.428 4.958) 10.149 5.292 ( -0.791 -0.456 0.965) 1.329 5.394 ( 8.716 5.032 1.481) 10.173 5.714 ( 3.700 2.136 3.018) 5.231 5.844 ( -0.235 -0.136 -0.093) 0.287 6.344 ( -6.756 -3.900 -3.794) 8.675 6.748 ( 3.704 2.138 -5.093) 6.651 7.154 ( -4.898 -2.828 -0.663) 5.695 9.291 ( 1.788 1.032 -0.157) 2.071 9.764 ( 13.007 7.510 -0.398) 15.025 10.417 ( -9.720 -5.612 -0.111) 11.224 10.785 ( -1.309 -0.756 0.065) 1.512 11.086 ( 3.016 1.741 -0.993) 3.621 11.419 ( -3.811 -2.200 1.197) 4.560 ======================= Grid point 77 (15/55) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( -0.801 -0.463 0.118) 0.933 0.999 ( 3.997 2.308 -0.954) 4.713 1.137 ( -5.205 -3.005 -6.182) 8.622 1.167 ( -6.157 -3.555 1.504) 7.267 1.209 ( 5.386 3.110 -1.024) 6.303 1.422 ( 1.197 0.691 0.677) 1.539 1.521 ( -8.232 -4.753 0.701) 9.531 1.639 ( 3.084 1.780 3.367) 4.901 1.648 ( 0.428 0.247 -3.232) 3.270 1.853 ( 1.292 0.746 -0.271) 1.516 1.868 ( 5.722 3.303 -1.706) 6.824 2.017 ( -3.663 -2.115 2.413) 4.870 2.151 ( -1.816 -1.049 3.755) 4.301 2.314 ( 1.284 0.741 3.069) 3.408 2.380 ( -0.480 -0.277 -4.697) 4.729 2.588 ( 4.594 2.652 0.516) 5.330 2.613 ( -0.404 -0.233 0.817) 0.941 3.011 ( -0.278 -0.161 1.475) 1.510 3.171 ( -0.441 -0.255 1.372) 1.463 3.402 ( 1.290 0.745 -6.081) 6.261 3.492 ( -2.299 -1.327 -3.130) 4.104 3.530 ( -0.281 -0.162 0.676) 0.750 3.655 ( -0.074 -0.043 0.809) 0.814 4.283 ( -0.479 -0.276 -1.510) 1.608 4.353 ( 0.245 0.142 3.586) 3.597 4.735 ( 5.299 3.060 -1.910) 6.411 4.847 ( -6.355 -3.669 5.623) 9.245 4.885 ( -0.616 -0.355 -1.010) 1.235 4.989 ( 0.105 0.061 -0.099) 0.157 5.269 ( -1.343 -0.775 -0.489) 1.625 5.520 ( 2.917 1.684 4.372) 5.519 5.793 ( -1.448 -0.836 0.855) 1.878 5.846 ( 0.457 0.264 0.067) 0.532 6.231 ( 1.085 0.627 -2.448) 2.750 6.827 ( 0.888 0.513 -5.105) 5.207 7.073 ( -0.840 -0.485 -1.162) 1.514 9.311 ( -0.085 -0.049 -0.228) 0.248 9.968 ( 0.572 0.330 -0.430) 0.788 10.252 ( -0.403 -0.233 0.013) 0.466 10.770 ( 0.056 0.032 0.132) 0.147 11.130 ( 0.342 0.198 -0.344) 0.524 11.364 ( -0.466 -0.269 0.442) 0.696 ======================= Grid point 79 (16/55) ======================= q-point: (-0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( -1.957 -1.130 0.239) 2.272 0.940 ( -9.962 -5.752 3.378) 11.989 0.991 ( -7.383 -4.263 -2.896) 9.004 1.115 ( 2.918 1.685 -4.680) 5.767 1.279 ( -6.434 -3.714 -1.375) 7.555 1.333 ( -1.238 -0.715 -4.204) 4.440 1.447 ( 0.045 0.026 2.181) 2.181 1.609 ( -3.976 -2.296 -0.255) 4.599 1.681 ( 1.581 0.913 3.072) 3.574 1.890 ( -10.521 -6.074 6.795) 13.920 1.918 ( 4.249 2.453 -1.497) 5.130 2.024 ( 6.873 3.968 2.071) 8.202 2.040 ( -3.420 -1.974 -0.976) 4.067 2.336 ( 0.508 0.293 2.573) 2.639 2.370 ( -0.056 -0.032 -4.077) 4.077 2.607 ( -0.012 -0.007 0.434) 0.435 2.713 ( 5.010 2.892 0.906) 5.855 3.015 ( 0.694 0.401 1.864) 2.029 3.184 ( 1.596 0.921 0.177) 1.851 3.352 ( -7.397 -4.271 -1.765) 8.722 3.465 ( -1.075 -0.621 -4.559) 4.725 3.502 ( -2.202 -1.272 0.632) 2.621 3.566 ( -3.100 -1.790 -3.873) 5.274 4.263 ( -1.260 -0.727 -2.043) 2.508 4.507 ( 10.848 6.263 4.882) 13.444 4.633 ( -7.413 -4.280 0.898) 8.607 4.877 ( 0.002 0.001 -1.261) 1.261 4.951 ( 8.716 5.032 2.706) 10.422 4.994 ( 0.296 0.171 -0.069) 0.348 5.229 ( -2.204 -1.273 -1.294) 2.855 5.494 ( -7.594 -4.384 3.859) 9.581 5.684 ( -2.057 -1.188 2.482) 3.435 5.861 ( 0.835 0.482 0.499) 1.086 6.389 ( 9.313 5.377 -2.207) 10.978 6.754 ( -5.414 -3.126 -5.259) 8.169 7.138 ( 5.075 2.930 -1.131) 5.968 9.288 ( -1.894 -1.094 -0.272) 2.204 9.776 ( -12.928 -7.464 -0.018) 14.928 10.412 ( 9.854 5.689 -0.305) 11.382 10.787 ( 1.380 0.797 0.140) 1.600 11.094 ( -2.996 -1.730 -0.895) 3.574 11.406 ( 3.632 2.097 0.988) 4.309 ======================= Grid point 80 (17/55) ======================= q-point: (-0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -5.001 -2.887 4.251) 7.170 0.701 ( -11.073 -6.393 7.029) 14.591 0.839 ( -5.867 -3.387 -1.036) 6.853 1.056 ( -9.872 -5.700 -4.109) 12.117 1.154 ( -1.011 -0.584 -5.530) 5.652 1.361 ( -10.153 -5.862 6.819) 13.563 1.366 ( 1.012 0.584 -5.126) 5.257 1.457 ( -10.508 -6.067 2.828) 12.458 1.683 ( -1.969 -1.137 7.249) 7.597 1.713 ( 1.205 0.696 4.220) 4.444 2.007 ( 2.233 1.290 1.138) 2.819 2.048 ( 4.082 2.357 -4.669) 6.635 2.147 ( 4.348 2.511 3.239) 5.975 2.333 ( -0.779 -0.450 -0.073) 0.902 2.378 ( 0.798 0.461 -3.267) 3.394 2.612 ( 0.377 0.218 -0.269) 0.512 2.788 ( 2.047 1.182 -1.286) 2.691 3.043 ( 1.822 1.052 2.803) 3.505 3.126 ( -11.087 -6.401 -0.333) 12.806 3.232 ( 2.434 1.405 -1.944) 3.417 3.419 ( -2.276 -1.314 0.706) 2.721 3.441 ( -3.165 -1.827 1.208) 3.849 3.563 ( 0.164 0.095 -11.651) 11.652 4.234 ( -1.303 -0.752 -2.576) 2.983 4.451 ( -8.027 -4.634 -1.238) 9.351 4.777 ( 11.639 6.720 7.942) 15.610 4.888 ( 0.953 0.550 -1.146) 1.589 5.000 ( 0.118 0.068 -0.053) 0.147 5.076 ( -0.405 -0.234 0.561) 0.731 5.200 ( -1.374 -0.793 -0.688) 1.730 5.329 ( -0.455 -0.263 3.830) 3.866 5.712 ( 2.876 1.661 6.418) 7.227 5.879 ( 0.649 0.375 0.905) 1.176 6.477 ( -3.768 -2.176 -6.958) 8.207 6.722 ( 4.798 2.770 -2.750) 6.185 7.245 ( 4.275 2.468 -0.259) 4.943 9.237 ( -2.532 -1.462 -0.264) 2.935 9.490 ( -12.431 -7.177 0.039) 14.355 10.604 ( 7.173 4.141 -0.326) 8.289 10.824 ( 1.808 1.044 0.086) 2.090 11.022 ( -3.403 -1.965 -2.261) 4.533 11.500 ( 4.708 2.718 2.402) 5.943 ======================= Grid point 81 (18/55) ======================= q-point: (-0.12 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( -7.720 -4.457 11.810) 14.797 0.476 ( -9.138 -5.276 12.206) 16.135 0.726 ( -5.059 -2.921 -0.591) 5.871 0.913 ( -2.270 -1.310 -5.558) 6.145 0.971 ( -18.025 -10.407 23.773) 31.597 1.053 ( -7.516 -4.340 -2.161) 8.944 1.368 ( -0.723 -0.418 -6.410) 6.464 1.374 ( -0.076 -0.044 -6.140) 6.141 1.703 ( 1.000 0.577 4.617) 4.759 1.726 ( -0.149 -0.086 5.396) 5.399 2.030 ( 0.590 0.340 0.944) 1.164 2.165 ( 4.935 2.849 -0.780) 5.752 2.217 ( 2.026 1.170 3.253) 4.007 2.310 ( -1.066 -0.615 -2.444) 2.736 2.428 ( 5.222 3.015 -1.841) 6.305 2.618 ( 0.093 0.054 -1.347) 1.351 2.795 ( -3.087 -1.782 -6.184) 7.138 2.952 ( -1.780 -1.027 3.851) 4.365 3.089 ( 2.120 1.224 2.714) 3.655 3.277 ( 1.521 0.878 -3.586) 3.993 3.375 ( -1.752 -1.011 3.142) 3.736 3.375 ( -2.541 -1.467 2.579) 3.906 3.502 ( -7.137 -4.120 -14.719) 16.869 4.211 ( -0.661 -0.381 -2.848) 2.948 4.287 ( -6.316 -3.646 -2.140) 7.600 4.917 ( 1.671 0.965 -0.772) 2.078 4.969 ( 3.483 2.011 4.900) 6.339 4.997 ( -0.390 -0.225 0.024) 0.451 5.014 ( -2.914 -1.682 0.356) 3.384 5.127 ( -0.824 -0.476 -4.915) 5.006 5.526 ( 14.277 8.243 11.054) 19.848 5.784 ( 3.534 2.040 8.769) 9.672 5.887 ( 0.130 0.075 1.062) 1.072 6.324 ( -8.847 -5.108 -11.188) 15.150 6.859 ( 5.944 3.432 -1.376) 7.000 7.318 ( 2.343 1.353 0.643) 2.781 9.188 ( -1.708 -0.986 -0.218) 1.985 9.261 ( -7.890 -4.556 -0.086) 9.111 10.718 ( 3.373 1.947 -0.024) 3.895 10.858 ( 1.192 0.688 0.009) 1.377 10.942 ( -4.083 -2.357 -3.268) 5.736 11.609 ( 5.243 3.027 3.130) 6.816 ======================= Grid point 83 (19/55) ======================= q-point: ( 0.12 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 4.843 11.416 7.632) 14.561 0.637 ( 7.611 9.438 8.516) 14.817 0.821 ( 4.776 5.138 0.222) 7.018 0.986 ( 4.245 4.298 -5.511) 8.177 1.151 ( 4.392 5.780 -2.947) 7.835 1.294 ( 11.565 17.433 11.448) 23.848 1.353 ( -1.302 1.341 -6.420) 6.686 1.417 ( 2.685 2.668 -1.049) 3.927 1.668 ( -1.399 0.078 5.532) 5.706 1.740 ( 0.384 -2.027 5.972) 6.318 1.995 ( -3.045 -1.924 0.854) 3.702 2.076 ( -3.220 -6.016 -2.152) 7.155 2.199 ( 0.903 -3.102 3.498) 4.761 2.307 ( -1.669 0.705 -1.580) 2.404 2.382 ( -0.728 -0.727 -4.594) 4.707 2.616 ( 0.050 -0.109 -0.992) 0.999 2.752 ( -5.289 -0.798 -3.386) 6.330 3.041 ( 1.519 0.738 2.856) 3.318 3.097 ( 4.959 7.101 1.334) 8.764 3.249 ( -0.788 -1.876 -2.196) 2.993 3.385 ( -0.221 2.582 0.994) 2.775 3.434 ( 2.507 2.760 1.786) 4.134 3.580 ( 2.186 0.518 -12.403) 12.605 4.247 ( 2.320 1.843 -2.356) 3.785 4.385 ( 3.056 7.081 -1.922) 7.948 4.847 ( -5.981 -11.294 7.613) 14.876 4.932 ( 2.758 -2.046 -0.656) 3.496 4.967 ( -1.992 0.747 -0.073) 2.129 5.086 ( 3.122 2.744 0.477) 4.183 5.156 ( 0.106 6.135 -2.818) 6.752 5.377 ( -1.696 -9.530 7.410) 12.190 5.724 ( -2.158 -3.495 6.601) 7.774 5.881 ( -0.897 0.276 1.275) 1.583 6.413 ( 0.431 8.422 -9.499) 12.702 6.764 ( -2.730 -7.508 -1.734) 8.174 7.271 ( -1.891 -3.762 0.084) 4.211 9.230 ( 1.892 2.879 -0.214) 3.452 9.410 ( 6.017 11.246 -0.074) 12.755 10.644 ( -3.429 -6.048 -0.248) 6.957 10.831 ( -1.224 -1.871 0.018) 2.236 11.001 ( 1.855 3.549 -2.651) 4.803 11.532 ( -2.362 -4.939 2.810) 6.153 ======================= Grid point 84 (20/55) ======================= q-point: ( 0.25 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -1.265 12.222 2.754) 12.592 0.826 ( 5.618 7.331 6.547) 11.321 0.970 ( 7.550 4.750 1.442) 9.036 1.120 ( 7.218 2.073 -5.305) 9.194 1.254 ( 3.711 -2.837 -8.435) 9.642 1.351 ( 1.809 2.221 -0.890) 3.000 1.456 ( 1.059 2.119 1.169) 2.642 1.586 ( 4.839 -0.183 2.605) 5.499 1.658 ( -0.805 1.112 3.097) 3.388 1.807 ( 5.646 9.313 7.680) 13.326 1.904 ( -1.678 -2.719 3.554) 4.779 1.971 ( -4.315 -1.244 -3.701) 5.819 2.185 ( -0.410 -1.645 4.742) 5.036 2.268 ( -1.355 -2.510 -0.976) 3.015 2.388 ( 0.319 1.835 -5.827) 6.118 2.612 ( -0.818 -0.778 -2.500) 2.743 2.660 ( -4.510 0.287 -1.267) 4.693 3.028 ( -0.256 -1.558 3.112) 3.489 3.192 ( -0.575 -2.562 -1.293) 2.927 3.339 ( 5.315 10.691 0.944) 11.977 3.428 ( 4.228 2.949 -0.726) 5.206 3.498 ( 2.105 2.269 0.972) 3.244 3.581 ( -0.555 -1.760 -8.435) 8.635 4.303 ( 0.518 4.161 -1.438) 4.433 4.506 ( 5.564 3.379 -1.964) 6.800 4.598 ( -9.762 -11.886 6.226) 16.594 4.922 ( -1.550 -0.284 -0.160) 1.584 4.970 ( 1.051 -1.277 -0.158) 1.661 5.075 ( -3.248 -5.867 3.712) 7.665 5.247 ( 3.451 -0.683 0.004) 3.518 5.354 ( 3.588 7.473 1.719) 8.466 5.683 ( 0.714 -0.991 4.071) 4.250 5.863 ( -1.500 0.264 0.803) 1.722 6.464 ( -5.715 5.662 -5.834) 9.937 6.676 ( 2.873 -5.370 -3.634) 7.092 7.187 ( -3.402 -4.663 -0.520) 5.795 9.292 ( 1.507 3.600 -0.220) 3.909 9.651 ( 10.107 10.486 -0.208) 14.565 10.493 ( -6.852 -7.680 -0.210) 10.295 10.791 ( -1.213 -2.043 0.059) 2.376 11.069 ( 2.260 3.548 -1.397) 4.432 11.444 ( -2.948 -4.274 1.597) 5.432 ======================= Grid point 85 (21/55) ======================= q-point: ( 0.38 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -5.691 10.420 1.234) 11.937 0.963 ( 3.963 4.865 1.691) 6.499 1.138 ( 5.828 4.342 0.192) 7.270 1.187 ( -0.284 -2.424 -4.324) 4.965 1.220 ( -3.093 -1.242 -3.147) 4.584 1.396 ( 1.346 -1.801 -0.308) 2.270 1.516 ( 7.402 -1.227 2.871) 8.033 1.567 ( -4.161 -5.397 1.776) 7.042 1.679 ( 2.341 1.117 -1.548) 3.020 1.768 ( -1.119 -2.295 -0.041) 2.554 1.930 ( -1.653 4.091 -2.687) 5.166 2.052 ( 0.448 2.254 4.080) 4.683 2.161 ( 0.184 2.195 3.670) 4.280 2.258 ( 3.108 -2.550 1.955) 4.471 2.414 ( -0.317 3.302 -4.505) 5.595 2.566 ( -1.291 -0.603 -1.985) 2.443 2.634 ( -0.909 1.447 0.951) 1.956 3.014 ( -0.433 -0.339 2.015) 2.089 3.156 ( 0.080 -2.993 0.765) 3.091 3.418 ( 0.046 3.817 -4.716) 6.067 3.511 ( -1.146 -1.284 -3.207) 3.640 3.535 ( 0.217 0.836 -0.485) 0.990 3.650 ( 5.143 8.023 1.501) 9.647 4.314 ( -3.132 -2.400 0.142) 3.948 4.367 ( -4.592 -2.283 2.803) 5.844 4.643 ( 7.992 2.199 -1.319) 8.393 4.869 ( -4.057 -6.826 2.022) 8.194 4.923 ( -2.849 -1.539 1.093) 3.417 4.989 ( -0.276 -1.111 0.756) 1.372 5.262 ( 0.740 -1.554 -0.123) 1.726 5.505 ( 2.944 6.349 2.320) 7.373 5.750 ( 6.291 1.301 2.064) 6.747 5.831 ( -1.664 -2.479 0.451) 3.020 6.348 ( -9.592 4.686 -3.086) 11.112 6.753 ( 6.792 -1.725 -4.950) 8.580 7.085 ( -2.912 -4.074 -1.049) 5.116 9.335 ( -0.466 3.290 -0.276) 3.335 9.909 ( 9.166 7.254 -0.364) 11.695 10.293 ( -7.302 -7.037 -0.023) 10.141 10.761 ( -0.066 -1.598 0.121) 1.604 11.135 ( 1.206 3.336 -0.528) 3.586 11.364 ( -1.648 -3.436 0.636) 3.863 ======================= Grid point 86 (22/55) ======================= q-point: (-0.50 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -7.166 10.201 0.667) 12.484 1.029 ( -3.854 -0.664 0.605) 3.958 1.090 ( -7.094 -2.438 -2.187) 7.813 1.099 ( -1.007 -0.157 -1.071) 1.479 1.289 ( 2.771 4.246 -2.247) 5.546 1.356 ( -4.873 -8.892 -2.846) 10.532 1.446 ( 0.206 -0.638 3.052) 3.125 1.595 ( 2.678 -2.240 -0.481) 3.524 1.704 ( -1.762 0.578 0.740) 1.996 1.797 ( 7.191 -2.102 -0.542) 7.511 1.974 ( -2.214 0.742 1.865) 2.989 2.011 ( 0.170 3.847 -0.413) 3.873 2.128 ( -7.485 -0.439 3.688) 8.356 2.276 ( 2.981 -3.271 1.634) 4.718 2.416 ( -2.553 2.306 -3.935) 5.227 2.595 ( 2.236 -0.297 -0.107) 2.258 2.660 ( 2.863 2.379 1.393) 3.974 3.008 ( -0.037 0.091 1.730) 1.733 3.150 ( 2.038 -1.540 0.789) 2.674 3.445 ( -2.437 3.051 -4.958) 6.311 3.472 ( -0.707 -0.582 -4.059) 4.162 3.528 ( -1.660 -0.013 0.128) 1.664 3.649 ( -9.016 -0.436 1.060) 9.088 4.310 ( 1.613 1.977 -0.164) 2.556 4.365 ( 5.606 2.045 3.047) 6.700 4.685 ( -5.447 -7.173 -0.055) 9.007 4.831 ( 9.457 1.961 2.103) 9.885 4.904 ( -0.848 1.902 -0.226) 2.095 4.983 ( 0.403 -0.954 0.099) 1.040 5.246 ( -1.032 -1.153 -0.518) 1.631 5.559 ( -2.161 2.150 4.256) 5.235 5.712 ( -5.545 -6.176 0.387) 8.309 5.845 ( 2.778 0.169 1.011) 2.961 6.360 ( 2.347 10.538 -2.595) 11.104 6.764 ( -1.429 -6.888 -4.781) 8.506 7.075 ( 4.292 0.597 -1.322) 4.530 9.334 ( -2.754 2.027 -0.325) 3.435 9.916 ( -10.459 -4.369 -0.133) 11.335 10.289 ( 9.604 2.883 -0.177) 10.029 10.762 ( 1.502 -0.739 0.150) 1.681 11.140 ( -3.136 0.649 -0.441) 3.233 11.357 ( 3.256 -0.317 0.507) 3.310 ======================= Grid point 87 (23/55) ======================= q-point: (-0.38 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -9.368 8.719 2.551) 13.050 0.846 ( -11.472 -3.296 4.909) 12.906 0.939 ( -8.017 -1.850 0.433) 8.239 1.127 ( -5.582 -5.613 -4.203) 8.963 1.172 ( -0.658 1.568 -5.808) 6.052 1.357 ( 0.736 1.096 -4.281) 4.480 1.453 ( -2.806 0.384 2.579) 3.830 1.555 ( -4.333 -1.955 0.319) 4.765 1.681 ( -0.007 -1.070 3.589) 3.745 1.818 ( -13.048 -1.316 9.168) 16.001 1.919 ( 7.486 -0.996 1.085) 7.629 2.009 ( 0.743 -1.458 -3.721) 4.065 2.123 ( 2.633 4.946 3.122) 6.414 2.301 ( 2.884 -2.444 0.451) 3.807 2.391 ( -1.870 0.552 -4.362) 4.778 2.611 ( 0.323 0.305 -0.743) 0.866 2.726 ( 3.812 -1.923 -0.419) 4.290 3.018 ( 1.169 0.226 2.726) 2.974 3.187 ( 2.632 -0.199 -1.252) 2.922 3.327 ( -13.748 1.082 0.374) 13.796 3.437 ( -2.169 -2.129 -0.952) 3.184 3.490 ( -3.214 0.052 -0.089) 3.216 3.563 ( 0.556 0.966 -7.950) 8.028 4.289 ( -4.143 2.619 -1.979) 5.286 4.522 ( -4.737 -4.216 -1.395) 6.493 4.603 ( 13.544 1.708 7.058) 15.368 4.903 ( -0.217 2.361 -0.754) 2.488 4.979 ( 0.537 -1.714 -0.071) 1.797 5.032 ( 8.299 3.608 2.886) 9.499 5.215 ( -1.412 0.227 -0.938) 1.710 5.404 ( -10.436 -4.357 2.021) 11.488 5.672 ( 2.150 -0.004 4.218) 4.734 5.874 ( 0.800 0.390 1.172) 1.471 6.514 ( 0.687 5.988 -4.391) 7.457 6.656 ( 1.294 -6.093 -4.258) 7.545 7.179 ( 5.850 1.335 -0.747) 6.046 9.289 ( -3.936 0.684 -0.305) 4.007 9.658 ( -14.061 -4.087 0.005) 14.643 10.491 ( 10.141 2.298 -0.297) 10.402 10.792 ( 2.424 -0.094 0.109) 2.429 11.073 ( -4.232 -0.601 -1.372) 4.489 11.436 ( 5.095 1.107 1.504) 5.427 ======================= Grid point 92 (24/55) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 3.177 6.080 4.724) 8.329 1.016 ( -1.589 10.822 1.330) 11.018 1.036 ( 9.090 2.503 1.652) 9.572 1.174 ( 4.842 -1.854 -4.723) 7.013 1.197 ( -1.380 4.156 -5.277) 6.857 1.360 ( 1.160 -1.515 -3.339) 3.846 1.440 ( -0.588 -2.490 5.530) 6.093 1.570 ( -1.159 -1.907 -0.416) 2.270 1.675 ( -3.202 -1.757 -0.515) 3.689 1.783 ( -1.392 -1.427 0.965) 2.214 1.971 ( 0.842 2.794 -1.397) 3.236 2.048 ( 2.824 4.305 3.280) 6.105 2.173 ( 5.607 1.155 4.244) 7.126 2.211 ( -4.659 -1.536 0.517) 4.933 2.438 ( 1.477 3.038 -4.681) 5.772 2.588 ( -2.021 -1.981 -2.122) 3.537 2.665 ( -1.640 -0.010 0.883) 1.863 3.015 ( 0.480 0.286 2.543) 2.604 3.133 ( -1.600 -3.228 0.231) 3.610 3.451 ( -0.251 2.077 -3.046) 3.695 3.501 ( 1.641 -0.326 -4.539) 4.838 3.532 ( 1.131 1.141 -1.419) 2.144 3.645 ( 7.142 12.297 1.788) 14.332 4.323 ( -6.708 -11.576 2.979) 13.707 4.426 ( 2.659 3.088 1.237) 4.259 4.569 ( 0.332 3.925 -1.139) 4.101 4.862 ( -4.003 -8.987 1.480) 9.949 4.943 ( -0.455 -1.759 0.609) 1.917 4.965 ( 0.274 -0.945 0.432) 1.075 5.239 ( 0.839 0.419 -0.208) 0.961 5.552 ( 2.170 10.800 1.149) 11.076 5.667 ( 2.808 -0.732 3.005) 4.177 5.843 ( -2.146 -2.648 1.120) 3.588 6.533 ( -1.908 -2.122 -2.791) 3.992 6.619 ( 1.526 3.158 -5.074) 6.168 7.086 ( -2.688 -5.394 -1.160) 6.137 9.361 ( 1.904 3.155 -0.394) 3.706 9.861 ( 6.213 11.287 -0.099) 12.885 10.323 ( -5.564 -9.926 -0.161) 11.380 10.752 ( -1.030 -1.714 0.140) 2.004 11.145 ( 2.220 4.291 -0.644) 4.873 11.357 ( -2.343 -4.647 0.720) 5.254 ======================= Grid point 93 (25/55) ======================= q-point: ( 0.38 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -4.243 7.552 2.728) 9.082 1.061 ( 0.263 3.627 1.146) 3.812 1.122 ( 0.024 -4.000 0.229) 4.007 1.173 ( -5.823 3.807 -2.537) 7.405 1.270 ( 5.198 4.063 -1.283) 6.721 1.344 ( -2.264 -4.893 -4.636) 7.111 1.448 ( -3.899 -4.803 2.928) 6.844 1.484 ( 7.687 -1.928 1.992) 8.171 1.632 ( 2.130 -2.540 -0.982) 3.457 1.792 ( -0.943 1.521 0.032) 1.790 2.010 ( -0.108 3.140 -0.360) 3.163 2.063 ( -3.187 1.037 -0.111) 3.353 2.149 ( 2.799 -3.358 0.298) 4.382 2.258 ( -1.278 1.521 4.122) 4.576 2.480 ( -1.670 3.001 -3.872) 5.176 2.547 ( 1.543 -1.628 -1.527) 2.714 2.660 ( -0.075 0.771 1.203) 1.431 3.027 ( -1.093 1.769 1.919) 2.830 3.094 ( 1.708 -3.147 1.348) 3.826 3.470 ( 0.510 1.466 -5.126) 5.356 3.484 ( -0.885 -0.985 -4.320) 4.518 3.548 ( -0.348 0.469 -0.375) 0.694 3.837 ( -6.094 10.254 3.204) 12.351 4.132 ( 6.168 -10.447 3.385) 12.595 4.482 ( -5.345 8.432 0.564) 9.999 4.673 ( 10.025 0.519 0.083) 10.039 4.690 ( -4.578 -9.448 0.291) 10.503 4.933 ( -0.808 1.172 0.081) 1.426 4.963 ( 0.705 -1.443 0.325) 1.639 5.247 ( -0.032 -0.195 0.084) 0.215 5.631 ( -1.847 6.882 2.215) 7.462 5.743 ( -4.733 -6.094 1.062) 7.789 5.760 ( 6.649 -0.243 1.532) 6.828 6.492 ( -5.161 8.972 -3.230) 10.843 6.673 ( 4.154 -6.647 -4.084) 8.838 7.024 ( 0.825 -1.758 -1.442) 2.419 9.394 ( -1.238 2.101 -0.462) 2.482 10.024 ( -2.321 4.413 -0.157) 4.988 10.172 ( 2.641 -4.900 -0.058) 5.567 10.735 ( 0.527 -0.893 0.166) 1.050 11.203 ( -1.819 3.460 -0.178) 3.913 11.296 ( 1.771 -3.415 0.212) 3.852 ======================= Grid point 146 (26/55) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 0.000 0.000 -0.816) 0.816 0.653 ( 0.000 0.000 12.736) 12.736 0.653 ( 0.000 -0.000 12.736) 12.736 0.825 ( 0.000 0.000 -4.990) 4.990 0.825 ( 0.000 -0.000 -4.990) 4.990 1.241 ( 0.000 0.000 -5.501) 5.501 1.241 ( 0.000 -0.000 -5.501) 5.501 1.409 ( -0.000 0.000 30.188) 30.188 1.798 ( 0.000 0.000 3.080) 3.080 1.798 ( 0.000 -0.000 3.080) 3.080 2.070 ( 0.000 0.000 1.272) 1.272 2.218 ( 0.000 -0.000 -3.911) 3.911 2.294 ( 0.000 0.000 3.835) 3.835 2.294 ( 0.000 -0.000 3.835) 3.835 2.454 ( 0.000 -0.000 -8.325) 8.325 2.574 ( 0.000 0.000 -2.334) 2.334 2.574 ( 0.000 -0.000 -2.334) 2.334 2.941 ( -0.000 -0.000 -9.055) 9.055 3.161 ( -0.000 -0.000 2.113) 2.113 3.188 ( 0.000 0.000 -5.678) 5.678 3.188 ( 0.000 -0.000 -5.678) 5.678 3.439 ( 0.000 0.000 4.484) 4.484 3.439 ( 0.000 0.000 4.484) 4.484 4.141 ( 0.000 0.000 -3.301) 3.301 4.141 ( 0.000 -0.000 -3.301) 3.301 4.952 ( 0.000 0.000 0.113) 0.113 4.952 ( 0.000 -0.000 0.113) 0.113 4.979 ( 0.000 0.000 -0.442) 0.442 4.979 ( 0.000 -0.000 -0.442) 0.442 5.088 ( -0.000 -0.000 -1.968) 1.968 5.906 ( 0.000 0.000 1.046) 1.046 5.906 ( 0.000 -0.000 1.046) 1.046 5.953 ( -0.000 -0.000 8.315) 8.315 6.021 ( 0.000 -0.000 -6.141) 6.141 6.866 ( 0.000 -0.000 -3.711) 3.711 7.363 ( -0.000 -0.000 0.589) 0.589 9.165 ( 0.000 0.000 -0.212) 0.212 9.165 ( 0.000 -0.000 -0.212) 0.212 10.766 ( 0.000 -0.000 0.462) 0.462 10.870 ( 0.000 0.000 -0.060) 0.060 10.870 ( 0.000 -0.000 -0.060) 0.060 11.680 ( -0.000 -0.000 -0.521) 0.521 ======================= Grid point 147 (27/55) ======================= q-point: ( 0.12 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 1.347 0.778 6.124) 6.318 0.740 ( 7.695 4.443 2.531) 9.239 0.752 ( 7.295 4.212 12.560) 15.123 0.821 ( 3.478 2.008 -5.169) 6.546 0.939 ( 6.301 3.638 -5.241) 8.967 1.233 ( 0.334 0.193 -4.198) 4.216 1.275 ( 2.116 1.222 -4.036) 4.718 1.520 ( 9.575 5.528 24.348) 26.741 1.762 ( -1.976 -1.141 3.320) 4.028 1.840 ( 1.889 1.091 2.060) 3.000 2.038 ( -2.799 -1.616 0.429) 3.260 2.193 ( -5.215 -3.011 -0.285) 6.029 2.235 ( 0.267 0.154 -0.371) 0.482 2.283 ( -3.036 -1.753 -0.480) 3.539 2.353 ( -4.286 -2.475 -1.312) 5.120 2.600 ( 1.551 0.895 -0.558) 1.875 2.635 ( 0.013 0.008 -5.246) 5.246 2.953 ( 5.006 2.890 -4.346) 7.232 3.153 ( -0.843 -0.486 2.472) 2.656 3.189 ( 0.092 0.053 -4.666) 4.667 3.281 ( 5.602 3.234 -8.938) 11.033 3.422 ( -0.892 -0.515 3.055) 3.224 3.464 ( 1.649 0.952 3.560) 4.038 4.164 ( 1.606 0.927 -3.269) 3.758 4.213 ( 6.401 3.695 -2.960) 7.962 4.953 ( -1.397 -0.806 -0.556) 1.706 4.978 ( 0.736 0.425 -0.096) 0.855 4.981 ( 4.081 2.356 -0.063) 4.713 5.023 ( -3.252 -1.878 -0.457) 3.783 5.046 ( 2.256 1.302 -0.910) 2.759 5.761 ( -9.020 -5.208 6.906) 12.497 5.889 ( -1.007 -0.581 1.058) 1.572 5.925 ( -5.044 -2.912 3.627) 6.861 6.098 ( 5.943 3.431 -5.820) 8.998 6.811 ( -4.634 -2.675 -3.343) 6.309 7.332 ( -2.705 -1.562 0.427) 3.152 9.187 ( 1.813 1.047 -0.238) 2.107 9.252 ( 7.630 4.405 -0.197) 8.813 10.721 ( -3.829 -2.210 0.153) 4.424 10.856 ( -1.222 -0.705 -0.018) 1.411 10.911 ( 2.990 1.726 -0.607) 3.505 11.638 ( -3.508 -2.025 0.239) 4.058 ======================= Grid point 148 (28/55) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 1.424 0.822 1.941) 2.544 0.918 ( 7.562 4.366 2.090) 8.978 0.921 ( 7.120 4.111 11.911) 14.473 0.951 ( 7.512 4.337 -5.142) 10.084 1.062 ( 3.174 1.833 -7.949) 8.754 1.297 ( 7.054 4.072 -0.510) 8.161 1.324 ( 2.234 1.290 -4.662) 5.328 1.722 ( -1.504 -0.868 2.736) 3.240 1.749 ( 5.604 3.235 10.600) 12.419 1.840 ( 0.792 0.457 5.059) 5.141 1.980 ( -0.505 -0.291 2.249) 2.324 2.038 ( -8.418 -4.860 0.658) 9.743 2.227 ( -1.287 -0.743 -7.041) 7.196 2.266 ( 2.220 1.282 0.092) 2.566 2.291 ( -1.923 -1.110 2.384) 3.258 2.572 ( -3.742 -2.161 -3.482) 5.549 2.629 ( 0.959 0.554 0.757) 1.341 3.122 ( -1.897 -1.095 2.098) 3.034 3.159 ( 11.386 6.574 -1.332) 13.214 3.196 ( 0.489 0.282 -1.809) 1.895 3.363 ( 2.040 1.178 -5.013) 5.539 3.414 ( 0.508 0.293 -3.858) 3.902 3.505 ( 1.939 1.119 2.231) 3.161 4.205 ( 1.951 1.126 -2.948) 3.710 4.381 ( 8.103 4.678 -2.181) 9.607 4.840 ( -11.102 -6.410 0.291) 12.823 4.919 ( -1.611 -0.930 -0.768) 2.013 4.986 ( 0.098 0.057 -0.237) 0.263 5.128 ( 4.754 2.745 0.380) 5.503 5.153 ( 8.775 5.066 0.772) 10.161 5.543 ( -10.281 -5.936 6.716) 13.639 5.808 ( -4.149 -2.396 3.838) 6.139 5.865 ( -1.082 -0.625 0.796) 1.482 6.238 ( 5.940 3.429 -5.276) 8.653 6.687 ( -5.827 -3.364 -3.605) 7.634 7.250 ( -4.701 -2.714 -0.290) 5.436 9.237 ( 2.523 1.457 -0.273) 2.926 9.475 ( 12.183 7.034 -0.179) 14.069 10.601 ( -7.166 -4.137 -0.201) 8.277 10.822 ( -1.740 -1.004 0.064) 2.010 10.986 ( 3.768 2.176 -0.851) 4.434 11.543 ( -4.875 -2.815 0.763) 5.681 ======================= Grid point 149 (29/55) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 0.094 0.054 -0.144) 0.180 1.029 ( 2.379 1.373 9.556) 9.943 1.034 ( 0.968 0.559 -5.931) 6.036 1.095 ( 3.052 1.762 -1.475) 3.820 1.111 ( 6.163 3.558 -3.842) 8.087 1.380 ( 3.100 1.790 -4.395) 5.668 1.520 ( 11.274 6.509 0.498) 13.028 1.658 ( -6.623 -3.824 1.457) 7.785 1.701 ( -0.223 -0.128 2.128) 2.144 1.836 ( -9.640 -5.566 0.217) 11.134 1.859 ( -1.358 -0.784 0.361) 1.609 2.127 ( 8.011 4.625 8.548) 12.595 2.169 ( -3.410 -1.969 -6.460) 7.565 2.286 ( 0.624 0.361 -1.142) 1.350 2.327 ( 3.063 1.768 2.329) 4.235 2.523 ( 0.224 0.129 -0.368) 0.449 2.639 ( -0.048 -0.027 0.998) 0.999 3.078 ( -1.892 -1.092 2.062) 3.004 3.204 ( 0.144 0.083 0.383) 0.418 3.288 ( 0.145 0.083 -2.853) 2.858 3.420 ( 0.265 0.153 -5.910) 5.918 3.517 ( 11.392 6.577 -0.665) 13.172 3.541 ( 1.168 0.674 1.434) 1.968 4.239 ( 0.962 0.555 -2.531) 2.764 4.523 ( -1.961 -1.132 -1.150) 2.540 4.599 ( -2.859 -1.651 1.441) 3.602 4.886 ( -1.321 -0.763 -0.953) 1.799 4.986 ( -0.064 -0.037 -0.240) 0.251 5.133 ( -5.207 -3.006 4.173) 7.319 5.293 ( -1.605 -0.927 -0.959) 2.087 5.461 ( 8.149 4.705 4.688) 10.512 5.779 ( 1.609 0.929 3.107) 3.620 5.847 ( -0.466 -0.269 0.372) 0.654 6.269 ( -4.668 -2.695 -3.173) 6.255 6.637 ( 2.706 1.562 -5.152) 6.025 7.133 ( -5.687 -3.283 -1.309) 6.696 9.286 ( 1.749 1.010 -0.300) 2.041 9.757 ( 12.824 7.404 -0.284) 14.811 10.414 ( -9.557 -5.517 -0.227) 11.037 10.787 ( -1.239 -0.715 0.142) 1.438 11.070 ( 3.682 2.126 -0.494) 4.280 11.437 ( -4.510 -2.604 0.490) 5.230 ======================= Grid point 150 (30/55) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -1.093 -0.631 -0.485) 1.352 0.994 ( -3.078 -1.777 -6.812) 7.683 1.037 ( -0.847 -0.489 4.004) 4.122 1.167 ( -2.079 -1.200 -0.485) 2.449 1.185 ( 3.716 2.145 -1.248) 4.469 1.447 ( 2.609 1.506 0.867) 3.135 1.570 ( -10.531 -6.080 3.485) 12.650 1.579 ( 0.544 0.314 -1.788) 1.895 1.686 ( 1.128 0.651 1.357) 1.881 1.825 ( 9.770 5.641 -2.455) 11.546 1.837 ( -0.575 -0.332 -1.249) 1.414 2.054 ( -4.764 -2.751 -2.362) 5.987 2.215 ( -2.097 -1.211 3.143) 3.967 2.292 ( 0.363 0.210 -2.140) 2.181 2.384 ( 1.697 0.980 3.345) 3.877 2.600 ( 5.607 3.237 0.589) 6.502 2.631 ( -0.465 -0.269 0.889) 1.038 3.048 ( -0.632 -0.365 1.960) 2.091 3.203 ( -0.228 -0.132 1.507) 1.529 3.278 ( -0.335 -0.193 -5.336) 5.350 3.419 ( -0.187 -0.108 -3.434) 3.441 3.550 ( -0.425 -0.246 1.202) 1.299 3.672 ( -1.025 -0.592 0.453) 1.267 4.242 ( -0.641 -0.370 -2.300) 2.417 4.394 ( 0.844 0.487 0.656) 1.174 4.698 ( 2.324 1.342 -1.486) 3.068 4.864 ( -0.687 -0.397 -0.865) 1.174 4.983 ( -3.623 -2.092 6.527) 7.752 4.986 ( 0.102 0.059 -0.258) 0.284 5.263 ( -1.402 -0.809 -0.049) 1.619 5.618 ( 3.844 2.219 4.631) 6.414 5.817 ( -2.523 -1.457 1.493) 3.274 5.848 ( 0.551 0.318 0.071) 0.640 6.170 ( 1.465 0.846 -3.176) 3.599 6.711 ( 0.745 0.430 -5.474) 5.541 7.042 ( -0.858 -0.495 -1.706) 1.973 9.305 ( -0.106 -0.061 -0.295) 0.320 9.957 ( 0.681 0.393 -0.624) 1.004 10.253 ( -0.496 -0.286 0.037) 0.574 10.773 ( 0.069 0.040 0.164) 0.183 11.123 ( 0.292 0.169 -0.276) 0.436 11.373 ( -0.411 -0.237 0.315) 0.570 ======================= Grid point 152 (31/55) ======================= q-point: (-0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -1.004 -0.580 -0.218) 1.180 0.916 ( -3.910 -2.258 -3.587) 5.767 1.010 ( -2.876 -1.661 2.849) 4.376 1.058 ( -4.850 -2.800 -0.027) 5.601 1.245 ( 1.744 1.007 -3.560) 4.090 1.309 ( -12.618 -7.285 3.043) 14.884 1.497 ( 0.675 0.390 2.020) 2.165 1.603 ( -0.038 -0.022 0.346) 0.349 1.720 ( 1.964 1.134 0.903) 2.441 1.849 ( 2.638 1.523 -4.065) 5.080 1.992 ( -0.652 -0.376 -0.814) 1.108 2.032 ( 8.178 4.722 -1.367) 9.542 2.085 ( -8.721 -5.035 6.952) 12.237 2.306 ( 0.950 0.549 -1.621) 1.957 2.386 ( -1.405 -0.811 1.945) 2.533 2.624 ( -0.262 -0.151 1.236) 1.272 2.702 ( 3.001 1.733 -1.794) 3.902 3.055 ( 1.281 0.740 1.701) 2.254 3.197 ( -0.205 -0.118 1.091) 1.116 3.268 ( -1.831 -1.057 -5.511) 5.902 3.396 ( -3.503 -2.022 -1.157) 4.207 3.513 ( -7.634 -4.408 -2.553) 9.178 3.524 ( -1.829 -1.056 1.459) 2.567 4.215 ( -1.673 -0.966 -2.364) 3.053 4.567 ( 8.262 4.770 1.976) 9.743 4.612 ( -3.903 -2.253 -2.927) 5.374 4.858 ( 0.219 0.127 -0.493) 0.554 4.990 ( 0.242 0.140 -0.346) 0.445 5.075 ( 8.605 4.968 7.357) 12.363 5.215 ( -2.931 -1.692 -0.112) 3.386 5.547 ( -10.135 -5.851 1.704) 11.826 5.759 ( 1.794 1.036 4.173) 4.659 5.868 ( 1.171 0.676 0.115) 1.357 6.321 ( 7.304 4.217 -4.040) 9.352 6.636 ( -4.774 -2.756 -5.425) 7.734 7.115 ( 5.818 3.359 -1.058) 6.801 9.282 ( -1.882 -1.087 -0.260) 2.189 9.770 ( -12.753 -7.363 -0.450) 14.733 10.407 ( 9.699 5.600 -0.184) 11.201 10.790 ( 1.328 0.767 0.114) 1.538 11.076 ( -3.737 -2.158 -0.706) 4.373 11.426 ( 4.428 2.557 0.812) 5.177 ======================= Grid point 153 (32/55) ======================= q-point: (-0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 0.018 0.010 0.491) 0.491 0.829 ( -3.844 -2.219 0.272) 4.447 0.870 ( -7.338 -4.237 8.331) 11.883 1.023 ( -1.329 -0.767 -5.567) 5.774 1.029 ( -12.606 -7.278 2.353) 14.745 1.264 ( 0.140 0.081 -4.889) 4.891 1.405 ( -7.251 -4.186 -1.011) 8.433 1.613 ( -0.831 -0.480 8.585) 8.638 1.766 ( 2.103 1.214 1.278) 2.744 1.864 ( -7.071 -4.082 7.644) 11.184 1.976 ( 6.006 3.468 0.605) 6.962 2.009 ( 1.662 0.960 -0.868) 2.107 2.170 ( 4.328 2.499 -1.220) 5.144 2.339 ( 2.078 1.200 -1.086) 2.634 2.342 ( -2.014 -1.163 0.782) 2.454 2.611 ( -1.054 -0.608 0.481) 1.308 2.727 ( -0.647 -0.374 -3.807) 3.880 3.097 ( 2.298 1.327 1.445) 3.021 3.101 ( -10.640 -6.143 -2.073) 12.459 3.194 ( -0.148 -0.086 -0.931) 0.946 3.333 ( -1.276 -0.736 -7.960) 8.096 3.452 ( -0.799 -0.461 -0.313) 0.974 3.479 ( -2.029 -1.171 2.369) 3.332 4.176 ( -1.717 -0.991 -2.673) 3.328 4.413 ( -8.902 -5.140 -2.267) 10.526 4.842 ( 10.664 6.157 0.332) 12.318 4.875 ( 1.314 0.759 -0.025) 1.517 4.994 ( 0.097 0.056 -0.440) 0.454 5.105 ( -4.945 -2.855 1.051) 5.805 5.193 ( -4.671 -2.697 -0.365) 5.406 5.458 ( 7.787 4.496 7.654) 11.808 5.831 ( 4.234 2.444 4.816) 6.863 5.893 ( 0.988 0.571 0.433) 1.221 6.310 ( -7.344 -4.240 -7.828) 11.541 6.666 ( 6.632 3.829 -2.725) 8.129 7.241 ( 5.175 2.988 -0.185) 5.979 9.232 ( -2.502 -1.444 -0.222) 2.897 9.486 ( -12.431 -7.177 -0.338) 14.358 10.598 ( 7.313 4.222 -0.204) 8.446 10.825 ( 1.729 0.998 0.028) 1.997 10.988 ( -3.989 -2.303 -0.981) 4.709 11.535 ( 5.163 2.981 1.034) 6.050 ======================= Grid point 154 (33/55) ======================= q-point: (-0.12 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( -0.522 -0.301 3.366) 3.420 0.720 ( -5.932 -3.425 10.215) 12.299 0.751 ( -5.550 -3.204 7.599) 9.940 0.799 ( -4.472 -2.582 -4.622) 6.931 0.947 ( -5.678 -3.278 -5.438) 8.518 1.257 ( -0.666 -0.385 -5.574) 5.627 1.271 ( -3.932 -2.270 -3.292) 5.608 1.499 ( -7.067 -4.080 24.233) 25.570 1.794 ( -0.455 -0.263 4.089) 4.123 1.801 ( 0.825 0.476 2.158) 2.359 2.046 ( 1.752 1.012 0.583) 2.106 2.154 ( 8.886 5.130 -0.313) 10.265 2.218 ( 0.385 0.222 -3.124) 3.156 2.318 ( -0.323 -0.187 3.041) 3.064 2.392 ( 2.697 1.557 -1.371) 3.403 2.583 ( -1.205 -0.696 -1.686) 2.186 2.672 ( -4.466 -2.579 -4.955) 7.152 2.940 ( -2.828 -1.633 -4.775) 5.785 3.144 ( 1.677 0.968 1.453) 2.421 3.189 ( -0.250 -0.144 -3.759) 3.770 3.273 ( -4.577 -2.643 -8.807) 10.271 3.444 ( -0.057 -0.033 3.148) 3.149 3.444 ( -0.990 -0.572 3.800) 3.968 4.147 ( -0.892 -0.515 -3.056) 3.225 4.230 ( -7.082 -4.089 -3.065) 8.733 4.912 ( 1.920 1.109 0.227) 2.229 4.992 ( -0.338 -0.195 -0.467) 0.609 5.005 ( -2.501 -1.444 0.092) 2.889 5.013 ( 1.768 1.021 -0.399) 2.080 5.058 ( -3.234 -1.867 -1.641) 4.079 5.715 ( 12.252 7.074 6.774) 15.685 5.908 ( 0.301 0.174 0.803) 0.875 5.927 ( 3.935 2.272 5.316) 6.993 6.128 ( -7.986 -4.611 -7.274) 11.745 6.807 ( 5.140 2.967 -3.133) 6.711 7.331 ( 2.891 1.669 0.441) 3.368 9.184 ( -1.679 -0.969 -0.205) 1.950 9.257 ( -7.911 -4.568 -0.267) 9.139 10.720 ( 3.894 2.248 0.148) 4.499 10.858 ( 1.133 0.654 -0.042) 1.308 10.910 ( -3.047 -1.759 -0.618) 3.572 11.636 ( 3.700 2.136 0.312) 4.283 ======================= Grid point 156 (34/55) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 3.359 5.333 1.634) 6.511 0.793 ( 5.981 5.236 5.345) 9.579 0.856 ( 6.609 3.580 0.681) 7.547 0.912 ( 2.410 9.502 4.705) 10.874 1.027 ( 3.089 3.318 -6.238) 7.711 1.259 ( 0.331 1.124 -4.092) 4.256 1.341 ( 1.516 6.942 -2.231) 7.447 1.616 ( 4.768 1.339 11.921) 12.909 1.798 ( -1.180 3.225 6.593) 7.434 1.829 ( 3.583 1.764 4.237) 5.823 2.000 ( -2.553 -2.005 -0.115) 3.248 2.044 ( -1.786 -9.238 -0.772) 9.441 2.221 ( 1.789 -1.693 -1.907) 3.115 2.297 ( -3.913 1.245 -0.211) 4.112 2.320 ( -3.288 -1.557 -0.317) 3.652 2.592 ( -0.664 0.244 -1.107) 1.314 2.675 ( -3.410 2.248 -2.931) 5.027 3.061 ( 6.654 6.948 -1.904) 9.807 3.135 ( 0.232 -0.631 2.446) 2.536 3.192 ( 1.398 1.325 -3.236) 3.766 3.345 ( 2.909 2.461 -8.859) 9.644 3.415 ( -1.792 -0.093 1.450) 2.307 3.488 ( 1.918 1.601 2.115) 3.274 4.192 ( 2.979 2.374 -2.724) 4.683 4.335 ( 2.891 7.857 -2.649) 8.781 4.885 ( -3.748 -8.220 -0.726) 9.063 4.947 ( 1.794 -3.563 0.972) 4.106 4.960 ( -2.325 0.936 -0.458) 2.548 5.098 ( 4.011 3.589 0.411) 5.398 5.125 ( 1.194 8.411 -0.760) 8.529 5.550 ( -3.324 -13.316 7.706) 15.741 5.834 ( -3.428 -4.141 4.066) 6.740 5.911 ( -1.218 -0.132 1.319) 1.800 6.232 ( 2.036 9.353 -7.094) 11.914 6.712 ( -3.372 -7.323 -2.966) 8.590 7.273 ( -2.321 -4.600 -0.009) 5.152 9.224 ( 1.893 2.785 -0.265) 3.378 9.407 ( 6.005 11.299 -0.223) 12.797 10.640 ( -3.519 -6.293 -0.138) 7.211 10.832 ( -1.206 -1.779 0.023) 2.150 10.966 ( 2.173 3.868 -0.922) 4.532 11.568 ( -2.582 -5.002 0.838) 5.691 ======================= Grid point 157 (35/55) ======================= q-point: ( 0.25 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -4.104 10.603 0.533) 11.382 0.989 ( 8.618 3.892 2.801) 9.862 1.013 ( 7.630 3.289 -0.481) 8.322 1.028 ( 2.775 5.595 4.974) 7.984 1.077 ( 0.990 0.076 -6.490) 6.566 1.300 ( 4.369 -0.623 -4.007) 5.961 1.462 ( 4.430 8.131 -0.671) 9.284 1.653 ( 2.882 -4.037 3.359) 5.990 1.723 ( -5.383 -4.062 2.506) 7.194 1.900 ( -3.003 0.392 1.787) 3.516 1.906 ( -5.017 -6.442 -1.358) 8.277 2.056 ( 7.439 7.988 8.278) 13.699 2.224 ( -4.478 -0.897 -5.080) 6.831 2.252 ( 3.541 -2.834 0.309) 4.547 2.289 ( -0.116 1.673 -0.468) 1.741 2.557 ( -2.964 0.440 -1.072) 3.182 2.655 ( -1.107 1.545 0.330) 1.929 3.095 ( -1.203 -1.696 2.846) 3.525 3.155 ( 1.648 -1.671 -2.110) 3.156 3.349 ( 0.217 7.608 0.304) 7.617 3.394 ( 3.209 0.927 -5.797) 6.690 3.423 ( 6.407 4.695 -2.580) 8.352 3.531 ( 1.526 1.557 1.212) 2.495 4.266 ( 0.763 5.430 -2.034) 5.848 4.461 ( 5.996 3.233 -2.033) 7.109 4.663 ( -9.461 -11.460 0.918) 14.889 4.922 ( -2.400 0.775 -0.059) 2.523 4.972 ( 1.315 -1.044 0.229) 1.695 5.151 ( -0.773 -2.520 2.846) 3.879 5.236 ( 4.088 -1.039 -0.978) 4.330 5.430 ( 1.029 1.960 5.031) 5.497 5.765 ( -0.502 -1.851 3.805) 4.261 5.882 ( -2.404 0.719 0.809) 2.636 6.343 ( -1.032 7.252 -5.146) 8.952 6.593 ( -0.469 -6.081 -3.971) 7.278 7.172 ( -4.024 -5.420 -0.889) 6.809 9.285 ( 1.536 3.419 -0.357) 3.766 9.647 ( 9.942 10.550 -0.188) 14.498 10.488 ( -6.776 -7.650 -0.248) 10.222 10.792 ( -1.168 -1.956 0.115) 2.281 11.046 ( 2.870 4.067 -0.718) 5.029 11.468 ( -3.567 -4.818 0.716) 6.037 ======================= Grid point 158 (36/55) ======================= q-point: ( 0.38 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -6.561 10.809 -0.578) 12.657 1.044 ( -2.411 1.017 -0.423) 2.651 1.070 ( -1.496 2.683 0.762) 3.165 1.139 ( 3.593 1.638 -0.727) 4.015 1.163 ( 4.790 2.874 -1.713) 5.843 1.379 ( 5.263 -1.439 -1.501) 5.659 1.578 ( -0.148 -2.438 3.045) 3.903 1.612 ( -1.709 -2.687 1.438) 3.494 1.660 ( 4.189 -1.837 0.724) 4.632 1.745 ( -4.724 -2.864 -1.316) 5.679 1.895 ( -0.513 4.916 -1.124) 5.069 2.117 ( -5.842 -2.530 -2.417) 6.810 2.215 ( 4.226 1.438 4.407) 6.273 2.270 ( 0.359 -0.685 -2.244) 2.374 2.346 ( 3.363 1.742 -0.115) 3.789 2.545 ( 1.740 0.310 0.276) 1.789 2.656 ( -0.724 1.837 1.106) 2.263 3.060 ( -1.373 -0.625 2.079) 2.568 3.159 ( 1.732 -2.883 -0.679) 3.431 3.337 ( -2.941 2.900 -2.535) 4.846 3.415 ( 0.535 -0.408 -4.515) 4.565 3.545 ( 0.849 -0.024 0.741) 1.127 3.683 ( 5.722 10.481 1.045) 11.987 4.298 ( -3.022 4.500 -1.274) 5.568 4.401 ( -6.102 -7.575 0.476) 9.738 4.617 ( 7.962 1.135 -1.089) 8.116 4.893 ( -2.025 0.740 0.388) 2.191 4.958 ( -1.307 -5.014 1.377) 5.362 5.022 ( -3.373 -5.785 2.518) 7.154 5.257 ( 0.892 -1.089 -0.233) 1.426 5.573 ( 5.198 6.066 3.947) 8.910 5.795 ( 4.137 0.535 2.122) 4.680 5.844 ( -2.136 -1.669 0.688) 2.797 6.277 ( -8.859 4.398 -3.456) 10.477 6.643 ( 6.558 -1.186 -5.143) 8.418 7.055 ( -3.264 -4.487 -1.707) 5.806 9.328 ( -0.394 3.073 -0.406) 3.124 9.901 ( 8.833 7.338 -0.341) 11.489 10.292 ( -7.057 -6.943 -0.125) 9.900 10.764 ( -0.043 -1.541 0.176) 1.552 11.126 ( 1.628 3.656 -0.304) 4.014 11.374 ( -2.077 -3.818 0.306) 4.357 ======================= Grid point 159 (37/55) ======================= q-point: (-0.50 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -7.605 10.923 -0.610) 13.324 1.003 ( -4.604 2.697 -3.000) 6.121 1.050 ( -2.568 1.710 0.548) 3.134 1.118 ( -5.077 -3.254 1.350) 6.179 1.235 ( 1.501 2.418 -2.922) 4.079 1.362 ( -4.138 -10.193 3.310) 11.489 1.512 ( -1.293 1.185 3.414) 3.838 1.583 ( 1.444 -0.743 -0.893) 1.853 1.702 ( 1.437 0.420 0.308) 1.528 1.770 ( 6.351 -2.333 -1.464) 6.922 1.973 ( 0.787 3.355 -3.562) 4.956 2.022 ( -0.797 1.646 0.431) 1.878 2.208 ( -6.947 0.941 3.316) 7.755 2.262 ( 2.713 -3.085 -1.903) 4.528 2.385 ( 0.052 -0.723 1.259) 1.453 2.590 ( 3.311 -2.146 -0.570) 3.987 2.676 ( 1.007 1.786 0.400) 2.089 3.048 ( 0.121 0.576 1.812) 1.906 3.161 ( 1.646 -2.563 -0.305) 3.061 3.327 ( -2.009 3.404 -4.263) 5.814 3.416 ( -0.122 -0.154 -2.189) 2.198 3.539 ( -0.962 -0.697 0.809) 1.437 3.668 ( -12.926 0.279 0.591) 12.943 4.289 ( -4.004 4.951 -1.376) 6.514 4.408 ( 11.022 0.693 0.932) 11.083 4.649 ( -3.711 -5.983 -2.571) 7.495 4.889 ( -0.656 2.431 0.625) 2.594 4.937 ( 8.010 -0.876 4.144) 9.061 4.992 ( 0.742 -0.698 1.309) 1.659 5.242 ( -1.557 -0.915 0.150) 1.812 5.638 ( -3.788 -0.682 2.880) 4.807 5.739 ( -2.697 -3.917 2.400) 5.327 5.865 ( 2.018 0.925 0.778) 2.352 6.293 ( 2.627 9.799 -3.594) 10.763 6.651 ( -2.069 -6.506 -5.423) 8.719 7.044 ( 4.737 0.668 -1.537) 5.025 9.326 ( -2.635 1.853 -0.387) 3.245 9.910 ( -10.279 -4.049 -0.438) 11.057 10.286 ( 9.336 2.729 -0.075) 9.726 10.765 ( 1.462 -0.730 0.165) 1.643 11.130 ( -3.712 0.429 -0.427) 3.761 11.368 ( 3.898 -0.121 0.469) 3.928 ======================= Grid point 160 (38/55) ======================= q-point: (-0.38 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -7.371 10.619 -0.709) 12.946 0.935 ( -7.220 3.305 0.295) 7.946 0.962 ( -8.181 -3.653 3.902) 9.772 1.040 ( -1.264 0.554 -3.674) 3.925 1.138 ( -8.675 -8.981 3.754) 13.039 1.264 ( 0.010 0.893 -4.517) 4.604 1.489 ( -6.079 -1.645 0.036) 6.297 1.591 ( 1.861 0.700 3.368) 3.911 1.745 ( 3.452 0.568 2.437) 4.263 1.881 ( 7.139 2.319 -2.614) 7.948 1.961 ( 1.237 -2.882 -1.453) 3.456 2.025 ( -9.956 0.085 8.231) 12.918 2.151 ( 2.023 5.790 -0.357) 6.143 2.285 ( 3.217 -2.421 -1.889) 4.448 2.345 ( -1.453 -3.534 0.008) 3.821 2.604 ( 0.764 -1.858 0.280) 2.028 2.698 ( 1.226 -2.078 -1.824) 3.025 3.073 ( 1.477 1.389 1.893) 2.774 3.161 ( 0.685 -1.950 -1.086) 2.335 3.308 ( -8.414 3.754 -2.653) 9.588 3.382 ( -5.282 1.043 -3.143) 6.234 3.444 ( -3.444 -3.903 -1.539) 5.428 3.520 ( -2.383 0.461 0.724) 2.533 4.246 ( -5.357 3.280 -1.967) 6.582 4.488 ( -5.849 -5.712 -1.909) 8.396 4.669 ( 14.308 2.037 0.402) 14.457 4.903 ( -0.638 3.856 0.482) 3.938 4.976 ( 0.372 -1.737 -0.222) 1.791 5.129 ( 6.349 1.231 4.870) 8.096 5.201 ( -1.084 0.441 -0.454) 1.255 5.455 ( -7.457 -3.128 3.173) 8.686 5.762 ( 3.818 -0.120 4.126) 5.623 5.897 ( 0.824 1.102 0.819) 1.601 6.391 ( -4.818 1.246 -6.458) 8.153 6.576 ( 5.165 -2.043 -3.390) 6.507 7.163 ( 6.813 1.598 -0.779) 7.041 9.282 ( -3.813 0.616 -0.325) 3.876 9.655 ( -14.044 -4.018 -0.288) 14.610 10.485 ( 10.078 2.330 -0.235) 10.346 10.794 ( 2.338 -0.120 0.097) 2.343 11.049 ( -5.030 -0.743 -0.831) 5.152 11.463 ( 5.942 1.224 0.901) 6.133 ======================= Grid point 165 (39/55) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 3.895 6.650 1.402) 7.833 1.047 ( 6.067 2.875 -5.978) 8.989 1.073 ( 4.713 2.908 2.121) 5.930 1.089 ( 2.838 2.667 -0.808) 3.977 1.145 ( -5.407 7.029 4.502) 9.945 1.292 ( 2.933 -0.499 -2.936) 4.180 1.544 ( 0.860 -0.919 4.157) 4.343 1.583 ( 1.292 -2.626 1.423) 3.254 1.663 ( -5.089 -2.054 -0.249) 5.493 1.772 ( -2.406 -5.362 -0.648) 5.913 1.947 ( -0.468 4.396 -1.740) 4.751 2.122 ( 4.392 -3.735 0.905) 5.836 2.191 ( -5.536 -1.931 -0.501) 5.885 2.247 ( 5.085 4.211 1.632) 6.801 2.353 ( -0.175 4.294 -2.613) 5.030 2.548 ( -2.966 -2.062 -1.214) 3.811 2.681 ( -0.418 1.006 0.796) 1.349 3.068 ( 0.377 -0.861 1.983) 2.194 3.127 ( -1.192 -1.322 -0.993) 2.038 3.379 ( 1.445 -0.236 -3.439) 3.738 3.406 ( -0.795 0.544 -2.820) 2.980 3.532 ( 0.869 1.105 0.381) 1.457 3.679 ( 9.236 14.804 1.116) 17.484 4.366 ( -2.531 -4.022 1.734) 5.059 4.434 ( 0.592 -2.488 -0.635) 2.636 4.531 ( -1.092 3.374 -2.571) 4.380 4.917 ( -2.679 -5.384 2.946) 6.696 4.950 ( -1.794 -2.231 0.278) 2.876 4.985 ( -0.511 -5.647 1.443) 5.851 5.237 ( 1.134 1.124 0.076) 1.598 5.587 ( 2.628 10.150 2.111) 10.696 5.735 ( 1.889 -1.436 3.366) 4.119 5.867 ( -2.288 -2.384 1.047) 3.466 6.465 ( -3.285 -2.054 -3.533) 5.244 6.504 ( 3.378 4.040 -5.455) 7.582 7.057 ( -3.026 -6.060 -1.540) 6.946 9.351 ( 1.822 2.983 -0.521) 3.534 9.858 ( 6.168 11.316 -0.189) 12.889 10.319 ( -5.461 -9.835 -0.179) 11.251 10.756 ( -1.001 -1.648 0.176) 1.936 11.133 ( 2.592 4.847 -0.455) 5.515 11.370 ( -2.757 -5.271 0.461) 5.966 ======================= Grid point 166 (40/55) ======================= q-point: ( 0.38 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -4.410 8.312 -3.026) 9.884 1.084 ( -4.953 4.453 3.173) 7.378 1.118 ( -1.592 2.291 -0.208) 2.798 1.142 ( -0.202 -0.281 -0.164) 0.383 1.224 ( 3.901 2.430 -2.555) 5.259 1.302 ( 0.722 -7.212 1.694) 7.443 1.525 ( -1.375 -2.536 4.189) 5.086 1.537 ( 2.283 -1.527 3.226) 4.237 1.630 ( 2.637 -1.948 0.042) 3.279 1.729 ( -0.477 0.308 -3.117) 3.168 2.015 ( 0.828 6.379 -2.321) 6.838 2.069 ( -5.194 -1.986 -0.414) 5.576 2.157 ( 4.602 -4.666 0.929) 6.619 2.306 ( -1.982 1.999 0.713) 2.904 2.401 ( -0.965 3.517 -2.861) 4.635 2.505 ( 2.688 -3.930 -2.183) 5.238 2.688 ( -0.239 0.907 1.394) 1.680 3.065 ( -0.982 1.177 1.194) 1.943 3.110 ( 1.492 -2.275 -0.248) 2.732 3.380 ( -1.377 1.679 -2.580) 3.372 3.407 ( 0.611 -0.558 -2.714) 2.837 3.541 ( 0.035 -0.172 -0.289) 0.338 3.895 ( -6.528 10.598 2.094) 12.622 4.188 ( 5.988 -9.740 1.974) 11.603 4.480 ( -6.671 9.790 -0.857) 11.878 4.626 ( 3.225 -1.151 -2.223) 4.082 4.755 ( 3.936 -9.881 3.411) 11.169 4.938 ( -1.027 1.794 0.536) 2.136 4.974 ( 0.559 -1.563 0.703) 1.803 5.251 ( -0.153 0.062 0.317) 0.357 5.685 ( -0.400 5.744 2.669) 6.346 5.770 ( -4.888 -4.737 1.630) 6.999 5.797 ( 5.549 -0.803 1.760) 5.877 6.414 ( -4.803 8.500 -3.979) 10.543 6.577 ( 3.650 -5.867 -4.687) 8.350 6.988 ( 0.937 -1.978 -1.918) 2.911 9.382 ( -1.146 1.935 -0.614) 2.331 10.020 ( -2.414 4.655 -0.231) 5.249 10.171 ( 2.656 -5.001 -0.072) 5.663 10.739 ( 0.514 -0.867 0.210) 1.029 11.200 ( -1.965 3.672 -0.159) 4.168 11.300 ( 1.935 -3.659 0.140) 4.141 ======================= Grid point 219 (41/55) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 0.000 0.000 -0.405) 0.405 0.695 ( -0.000 0.000 -2.793) 2.793 0.695 ( 0.000 -0.000 -2.793) 2.793 0.921 ( 0.000 0.000 9.076) 9.076 0.921 ( 0.000 -0.000 9.076) 9.076 1.126 ( 0.000 0.000 -5.918) 5.918 1.126 ( 0.000 -0.000 -5.918) 5.918 1.837 ( 0.000 0.000 0.895) 0.895 1.837 ( 0.000 -0.000 0.895) 0.895 1.909 ( 0.000 -0.000 16.835) 16.835 2.071 ( -0.000 0.000 -1.583) 1.583 2.158 ( 0.000 0.000 -1.640) 1.640 2.364 ( 0.000 0.000 2.452) 2.452 2.364 ( 0.000 -0.000 2.452) 2.452 2.368 ( 0.000 -0.000 0.514) 0.514 2.531 ( 0.000 0.000 -1.550) 1.550 2.531 ( 0.000 -0.000 -1.550) 1.550 2.709 ( 0.000 0.000 -11.507) 11.507 3.095 ( 0.000 0.000 -2.799) 2.799 3.095 ( 0.000 -0.000 -2.799) 2.799 3.193 ( 0.000 0.000 0.838) 0.838 3.508 ( 0.000 0.000 1.887) 1.887 3.508 ( 0.000 -0.000 1.887) 1.887 4.091 ( 0.000 0.000 -1.382) 1.382 4.091 ( 0.000 -0.000 -1.382) 1.382 4.956 ( -0.000 0.000 0.250) 0.250 4.956 ( 0.000 -0.000 0.250) 0.250 4.969 ( 0.000 0.000 -0.421) 0.421 4.969 ( 0.000 -0.000 -0.421) 0.421 5.069 ( -0.000 0.000 -0.264) 0.264 5.920 ( -0.000 0.000 -2.766) 2.766 5.922 ( 0.000 0.000 0.436) 0.436 5.922 ( -0.000 -0.000 0.436) 0.436 6.081 ( 0.000 0.000 3.448) 3.448 6.806 ( -0.000 0.000 -1.764) 1.764 7.369 ( 0.000 -0.000 0.095) 0.095 9.162 ( 0.000 0.000 -0.097) 0.097 9.162 ( 0.000 -0.000 -0.097) 0.097 10.773 ( 0.000 0.000 0.197) 0.197 10.869 ( 0.000 0.000 -0.026) 0.026 10.869 ( 0.000 -0.000 -0.026) 0.026 11.672 ( -0.000 0.000 -0.225) 0.225 ======================= Grid point 220 (42/55) ======================= q-point: ( 0.12 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.997 0.575 -1.662) 2.022 0.735 ( 4.577 2.642 -1.661) 5.540 0.749 ( 6.134 3.541 -2.253) 7.432 0.976 ( 3.977 2.296 7.255) 8.587 0.998 ( 6.433 3.714 10.041) 12.490 1.138 ( 1.807 1.043 -5.728) 6.096 1.167 ( 2.785 1.608 -6.174) 6.961 1.809 ( -1.994 -1.151 1.442) 2.717 1.854 ( 0.582 0.336 -0.141) 0.687 1.930 ( 2.392 1.381 12.594) 12.894 2.024 ( -4.163 -2.403 -1.758) 5.118 2.157 ( -0.917 -0.529 -1.211) 1.608 2.274 ( -5.161 -2.980 2.634) 6.515 2.287 ( -3.204 -1.850 3.506) 5.097 2.333 ( -3.354 -1.937 -3.276) 5.073 2.574 ( 1.007 0.581 -0.726) 1.370 2.589 ( 3.175 1.833 -0.675) 3.728 2.821 ( 10.401 6.005 -6.264) 13.546 3.104 ( 0.641 0.370 -2.727) 2.825 3.146 ( 4.095 2.365 -3.726) 6.021 3.192 ( 0.009 0.005 1.002) 1.002 3.478 ( -2.415 -1.395 1.896) 3.373 3.517 ( 0.642 0.371 1.256) 1.459 4.110 ( 1.551 0.895 -1.693) 2.464 4.171 ( 6.925 3.998 -0.947) 8.052 4.939 ( -1.557 -0.899 -0.782) 1.960 4.977 ( 0.490 0.283 0.059) 0.569 4.984 ( 2.197 1.268 0.469) 2.580 5.013 ( -1.890 -1.091 -0.396) 2.218 5.041 ( 3.670 2.119 0.008) 4.238 5.824 ( -7.610 -4.394 -0.177) 8.789 5.909 ( -0.957 -0.553 0.755) 1.338 5.944 ( -0.860 -0.496 0.221) 1.017 6.074 ( 1.532 0.885 1.240) 2.160 6.755 ( -4.439 -2.563 -1.669) 5.390 7.336 ( -2.993 -1.728 0.014) 3.456 9.183 ( 1.762 1.017 -0.173) 2.042 9.249 ( 7.686 4.437 -0.018) 8.875 10.723 ( -4.157 -2.400 0.049) 4.800 10.856 ( -1.156 -0.667 0.035) 1.335 10.905 ( 2.694 1.555 -0.102) 3.112 11.638 ( -3.012 -1.739 -0.095) 3.480 ======================= Grid point 221 (43/55) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 0.259 0.149 -2.404) 2.423 0.880 ( 8.026 4.634 -1.424) 9.376 0.882 ( 3.992 2.305 -3.282) 5.659 1.057 ( 3.161 1.825 4.880) 6.094 1.152 ( 6.001 3.465 9.210) 11.525 1.221 ( 2.633 1.520 -4.647) 5.553 1.249 ( 8.765 5.060 -4.331) 11.008 1.760 ( -2.292 -1.323 1.207) 2.909 1.819 ( -4.552 -2.628 -0.205) 5.260 1.915 ( -3.743 -2.161 -0.099) 4.323 2.010 ( 2.134 1.232 -3.081) 3.945 2.068 ( -6.715 -3.877 2.228) 8.068 2.193 ( -0.512 -0.295 6.251) 6.279 2.279 ( -1.584 -0.915 -3.754) 4.176 2.291 ( 2.931 1.692 2.080) 3.973 2.573 ( -0.368 -0.213 3.022) 3.052 2.643 ( 1.527 0.882 0.350) 1.798 3.099 ( 12.978 7.493 -3.559) 15.403 3.112 ( -0.213 -0.123 -1.795) 1.811 3.198 ( 0.624 0.360 0.932) 1.178 3.242 ( 4.974 2.872 -4.115) 7.065 3.413 ( -3.047 -1.759 1.188) 3.714 3.537 ( 1.168 0.674 0.601) 1.477 4.152 ( 2.110 1.218 -1.865) 3.069 4.354 ( 8.963 5.175 -0.279) 10.353 4.842 ( -10.068 -5.813 0.090) 11.626 4.902 ( -1.716 -0.991 -0.914) 2.182 4.982 ( 0.039 0.022 -0.079) 0.091 5.126 ( 6.319 3.648 -0.439) 7.310 5.167 ( 7.228 4.173 0.605) 8.368 5.614 ( -10.083 -5.821 0.497) 11.654 5.876 ( -3.650 -2.107 2.669) 4.988 5.883 ( -1.322 -0.763 0.818) 1.732 6.180 ( 6.247 3.606 -0.876) 7.266 6.629 ( -6.425 -3.709 -1.792) 7.632 7.242 ( -5.418 -3.128 -0.365) 6.267 9.232 ( 2.493 1.440 -0.223) 2.888 9.474 ( 12.208 7.048 0.079) 14.097 10.597 ( -7.333 -4.234 -0.140) 8.469 10.823 ( -1.674 -0.966 0.093) 1.935 10.977 ( 3.818 2.205 -0.146) 4.412 11.549 ( -4.821 -2.784 0.014) 5.567 ======================= Grid point 222 (44/55) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 0.101 0.058 -1.980) 1.983 0.914 ( -0.264 -0.152 -3.825) 3.837 1.051 ( 6.462 3.731 -1.864) 7.691 1.122 ( 2.622 1.514 2.256) 3.776 1.181 ( -1.018 -0.588 1.102) 1.611 1.342 ( 6.431 3.713 4.285) 8.573 1.486 ( 11.798 6.812 -3.604) 14.092 1.683 ( -6.336 -3.658 0.838) 7.364 1.717 ( -1.370 -0.791 0.400) 1.632 1.855 ( -2.394 -1.382 -1.638) 3.213 1.892 ( -9.093 -5.250 4.183) 11.302 1.991 ( -2.274 -1.313 -7.772) 8.204 2.223 ( -0.159 -0.092 -0.591) 0.619 2.294 ( 3.637 2.100 2.548) 4.912 2.374 ( 4.012 2.317 2.106) 5.089 2.574 ( 0.632 0.365 4.054) 4.119 2.655 ( -0.306 -0.177 0.419) 0.548 3.096 ( -0.970 -0.560 -0.217) 1.141 3.216 ( 0.772 0.446 0.588) 1.068 3.219 ( -0.226 -0.130 -3.504) 3.514 3.365 ( -0.335 -0.194 0.496) 0.629 3.485 ( 13.801 7.968 -2.138) 16.078 3.562 ( 0.980 0.566 0.426) 1.209 4.192 ( 1.289 0.744 -1.725) 2.278 4.514 ( 0.261 0.151 0.562) 0.638 4.614 ( -4.534 -2.618 0.083) 5.236 4.869 ( -1.158 -0.668 -0.715) 1.516 4.981 ( -0.079 -0.045 -0.123) 0.153 5.183 ( -3.447 -1.990 0.969) 4.096 5.262 ( -0.092 -0.053 -1.808) 1.811 5.547 ( 7.009 4.047 2.959) 8.618 5.830 ( -0.139 -0.080 1.570) 1.578 5.857 ( -0.895 -0.517 0.528) 1.160 6.228 ( -4.370 -2.523 -0.625) 5.085 6.560 ( 2.380 1.374 -2.092) 3.454 7.108 ( -6.372 -3.679 -0.918) 7.415 9.281 ( 1.766 1.019 -0.212) 2.050 9.754 ( 12.662 7.311 0.078) 14.621 10.409 ( -9.497 -5.483 -0.223) 10.968 10.790 ( -1.215 -0.702 0.111) 1.408 11.065 ( 3.910 2.257 -0.050) 4.515 11.440 ( -4.685 -2.705 -0.035) 5.410 ======================= Grid point 223 (45/55) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -0.557 -0.322 -0.979) 1.171 0.898 ( -0.920 -0.531 -2.300) 2.533 1.091 ( -1.872 -1.081 0.533) 2.226 1.165 ( 1.243 0.718 -0.572) 1.545 1.182 ( -0.449 -0.259 1.539) 1.624 1.459 ( 3.858 2.228 0.796) 4.526 1.600 ( -0.180 -0.104 2.695) 2.703 1.640 ( -7.781 -4.492 2.814) 9.415 1.701 ( -0.016 -0.009 0.320) 0.321 1.773 ( 7.971 4.602 -2.271) 9.480 1.800 ( -2.430 -1.403 -2.355) 3.663 1.952 ( -0.985 -0.569 -4.690) 4.826 2.206 ( -0.871 -0.503 -1.266) 1.617 2.344 ( 0.042 0.024 3.009) 3.010 2.435 ( 0.810 0.468 1.402) 1.685 2.608 ( 2.267 1.309 0.133) 2.621 2.644 ( -0.205 -0.118 0.343) 0.417 3.079 ( -0.399 -0.231 0.889) 1.002 3.199 ( -0.712 -0.411 -2.193) 2.342 3.225 ( 0.028 0.016 0.598) 0.599 3.372 ( 0.711 0.411 -1.137) 1.402 3.572 ( -0.219 -0.126 0.715) 0.758 3.673 ( -0.742 -0.429 -0.165) 0.873 4.203 ( -0.306 -0.176 -1.215) 1.265 4.396 ( 0.548 0.317 -0.108) 0.642 4.679 ( 0.429 0.248 -0.434) 0.659 4.853 ( -0.274 -0.158 -0.223) 0.387 4.981 ( 0.034 0.020 -0.179) 0.184 5.074 ( -0.991 -0.572 2.205) 2.484 5.265 ( -0.521 -0.301 0.140) 0.618 5.687 ( 1.701 0.982 1.817) 2.675 5.849 ( 0.239 0.138 0.028) 0.277 5.850 ( -1.385 -0.800 1.356) 2.097 6.116 ( 0.738 0.426 -1.766) 1.961 6.630 ( 0.255 0.147 -2.151) 2.171 7.014 ( -0.351 -0.203 -0.813) 0.908 9.301 ( -0.047 -0.027 -0.136) 0.146 9.946 ( 0.291 0.168 -0.305) 0.454 10.254 ( -0.217 -0.125 0.020) 0.251 10.776 ( 0.031 0.018 0.073) 0.081 11.119 ( 0.098 0.057 -0.082) 0.140 11.377 ( -0.141 -0.082 0.077) 0.181 ======================= Grid point 225 (46/55) ======================= q-point: (-0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -0.829 -0.479 -0.164) 0.971 0.877 ( -1.016 -0.587 -0.022) 1.173 1.028 ( -4.357 -2.516 0.528) 5.059 1.123 ( -3.197 -1.846 4.232) 5.616 1.176 ( -0.175 -0.101 -3.066) 3.072 1.395 ( -12.202 -7.045 4.853) 14.902 1.471 ( -3.535 -2.041 -4.965) 6.427 1.663 ( 4.652 2.686 4.088) 6.750 1.725 ( 1.847 1.066 -0.204) 2.142 1.791 ( 2.590 1.495 0.217) 2.998 1.951 ( 0.794 0.459 -1.882) 2.094 1.977 ( 8.448 4.877 -3.768) 10.457 2.186 ( -1.179 -0.681 2.644) 2.974 2.311 ( -2.087 -1.205 1.052) 2.629 2.402 ( -3.175 -1.833 -0.447) 3.694 2.650 ( 0.206 0.119 0.968) 0.997 2.651 ( 1.216 0.702 -3.222) 3.515 3.081 ( 0.534 0.308 1.002) 1.176 3.192 ( -0.601 -0.347 -1.337) 1.506 3.217 ( -0.667 -0.385 0.561) 0.953 3.387 ( -0.459 -0.265 -0.498) 0.728 3.466 ( -12.878 -7.435 -1.155) 14.915 3.554 ( -1.300 -0.751 1.200) 1.922 4.181 ( -1.603 -0.926 -0.724) 1.988 4.548 ( -0.373 -0.215 -2.717) 2.751 4.602 ( 4.686 2.705 1.264) 5.556 4.858 ( 0.715 0.413 0.356) 0.900 4.983 ( 0.140 0.081 -0.269) 0.314 5.176 ( 6.514 3.761 2.115) 7.813 5.227 ( -2.828 -1.633 1.396) 3.552 5.571 ( -8.521 -4.920 0.366) 9.846 5.826 ( 1.662 0.960 2.026) 2.791 5.866 ( 1.194 0.690 -0.317) 1.415 6.249 ( 5.117 2.954 -2.601) 6.456 6.559 ( -3.127 -1.805 -1.979) 4.118 7.101 ( 6.413 3.703 -0.213) 7.408 9.279 ( -1.826 -1.054 -0.046) 2.108 9.760 ( -12.637 -7.296 -0.464) 14.599 10.406 ( 9.552 5.515 0.059) 11.030 10.791 ( 1.255 0.725 0.003) 1.449 11.067 ( -3.938 -2.274 -0.252) 4.555 11.437 ( 4.667 2.694 0.324) 5.399 ======================= Grid point 226 (47/55) ======================= q-point: (-0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( -0.274 -0.158 -0.143) 0.347 0.842 ( -2.721 -1.571 1.056) 3.315 0.896 ( -6.897 -3.982 -2.731) 8.419 1.073 ( -2.163 -1.249 7.502) 7.907 1.131 ( -9.813 -5.665 5.701) 12.684 1.165 ( -2.102 -1.214 -4.413) 5.036 1.334 ( -7.769 -4.485 -6.158) 10.881 1.760 ( 3.778 2.181 5.797) 7.255 1.775 ( 2.474 1.429 -0.279) 2.871 1.888 ( 4.693 2.709 0.334) 5.429 1.984 ( 2.165 1.250 -0.789) 2.621 2.122 ( 4.499 2.597 -2.889) 5.944 2.145 ( -1.619 -0.935 9.342) 9.527 2.303 ( 1.762 1.017 -3.192) 3.786 2.334 ( -2.039 -1.177 -1.696) 2.902 2.633 ( -1.886 -1.089 1.262) 2.517 2.651 ( -1.231 -0.711 -3.880) 4.132 3.065 ( -12.744 -7.358 -0.580) 14.726 3.095 ( 0.494 0.285 -0.357) 0.673 3.201 ( -0.639 -0.369 0.638) 0.975 3.221 ( -3.964 -2.289 -2.381) 5.160 3.439 ( 2.220 1.282 -1.115) 2.795 3.524 ( -1.164 -0.672 1.724) 2.186 4.140 ( -1.975 -1.140 -0.696) 2.384 4.370 ( -9.348 -5.397 -1.681) 10.924 4.843 ( 10.139 5.854 -0.036) 11.707 4.884 ( 1.610 0.930 0.763) 2.010 4.985 ( 0.026 0.015 -0.357) 0.358 5.117 ( -6.097 -3.520 0.391) 7.051 5.181 ( -6.420 -3.707 -0.718) 7.448 5.580 ( 9.210 5.317 3.835) 11.304 5.894 ( 1.275 0.736 -0.290) 1.500 5.895 ( 4.139 2.390 1.165) 4.919 6.198 ( -7.026 -4.057 -2.981) 8.643 6.623 ( 6.682 3.858 -1.184) 7.806 7.238 ( 5.621 3.245 -0.002) 6.491 9.229 ( -2.484 -1.434 -0.006) 2.869 9.479 ( -12.317 -7.111 -0.355) 14.227 10.596 ( 7.401 4.273 -0.007) 8.546 10.825 ( 1.669 0.964 -0.052) 1.928 10.978 ( -3.893 -2.248 -0.203) 4.500 11.547 ( 4.920 2.841 0.250) 5.687 ======================= Grid point 227 (48/55) ======================= q-point: (-0.12 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 0.291 0.168 -0.620) 0.705 0.737 ( -5.957 -3.439 -1.051) 6.958 0.759 ( -5.019 -2.898 -3.409) 6.723 0.964 ( -4.399 -2.540 9.530) 10.799 0.998 ( -4.759 -2.748 8.086) 9.777 1.138 ( -0.942 -0.544 -6.253) 6.347 1.180 ( -5.235 -3.022 -5.952) 8.483 1.821 ( 1.670 0.964 4.153) 4.579 1.822 ( 1.609 0.929 0.119) 1.861 1.926 ( -0.974 -0.562 9.679) 9.744 2.039 ( 2.417 1.396 -1.324) 3.090 2.163 ( -0.093 -0.054 -1.754) 1.757 2.201 ( 7.020 4.053 6.223) 10.219 2.343 ( 2.291 1.323 -1.219) 2.913 2.363 ( 2.620 1.513 -2.527) 3.942 2.571 ( -3.375 -1.949 0.678) 3.956 2.599 ( -3.300 -1.905 -2.690) 4.665 2.809 ( -8.967 -5.177 -5.493) 11.721 3.098 ( -0.197 -0.114 -2.148) 2.160 3.144 ( -3.518 -2.031 -3.463) 5.338 3.193 ( -0.125 -0.072 0.882) 0.894 3.488 ( 1.854 1.071 0.953) 2.344 3.508 ( -0.322 -0.186 2.052) 2.085 4.103 ( -1.234 -0.712 -1.013) 1.748 4.179 ( -7.288 -4.208 -1.648) 8.575 4.923 ( 1.805 1.042 0.733) 2.209 4.982 ( -0.359 -0.207 -0.422) 0.592 4.996 ( -2.518 -1.454 -0.645) 2.978 5.009 ( 2.481 1.432 0.014) 2.865 5.043 ( -4.216 -2.434 -0.270) 4.875 5.799 ( 8.799 5.080 2.107) 10.376 5.916 ( 0.657 0.379 0.028) 0.759 5.965 ( 0.115 0.067 -1.327) 1.334 6.073 ( -1.935 -1.117 1.039) 2.465 6.754 ( 4.569 2.638 -1.556) 5.501 7.335 ( 3.076 1.776 0.073) 3.553 9.181 ( -1.702 -0.983 -0.031) 1.965 9.251 ( -7.800 -4.503 -0.204) 9.008 10.723 ( 4.193 2.421 0.082) 4.842 10.857 ( 1.116 0.644 -0.062) 1.290 10.904 ( -2.707 -1.563 -0.055) 3.127 11.637 ( 3.068 1.771 -0.049) 3.543 ======================= Grid point 229 (49/55) ======================= q-point: ( 0.12 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 9.331 1.397 -0.493) 9.448 0.771 ( -3.127 7.895 -2.845) 8.955 0.861 ( 4.350 5.592 -1.186) 7.184 1.036 ( 1.501 3.417 6.058) 7.115 1.094 ( 4.867 5.838 8.578) 11.461 1.164 ( 1.859 1.254 -5.224) 5.685 1.266 ( 2.022 8.739 -5.275) 10.406 1.756 ( -1.459 -3.902 3.102) 5.194 1.845 ( 0.285 -1.770 0.760) 1.947 1.938 ( 1.376 -2.479 2.192) 3.584 1.969 ( -3.307 -3.273 -2.376) 5.224 2.126 ( -2.104 -0.988 7.049) 7.423 2.187 ( 2.690 -1.591 0.146) 3.129 2.289 ( -4.722 -1.544 -0.378) 4.982 2.298 ( -1.902 -1.404 -3.067) 3.872 2.595 ( -0.587 2.704 1.344) 3.076 2.637 ( 0.377 1.607 -1.402) 2.166 3.001 ( 7.955 11.062 -2.527) 13.858 3.133 ( 2.980 3.531 -1.917) 5.002 3.156 ( -0.400 -0.952 -0.824) 1.321 3.230 ( 2.300 3.311 -1.736) 4.389 3.441 ( -2.509 -2.316 0.786) 3.503 3.524 ( 0.981 0.558 1.035) 1.532 4.150 ( 2.665 3.312 -1.122) 4.396 4.293 ( 3.697 7.859 -1.227) 8.771 4.876 ( -4.175 -7.946 -0.124) 8.977 4.949 ( 0.142 0.016 -0.287) 0.320 4.961 ( -0.686 -1.703 0.257) 1.854 5.100 ( 3.650 4.685 -0.075) 5.940 5.115 ( 2.694 7.337 -0.240) 7.820 5.648 ( -4.893 -11.544 2.094) 12.712 5.897 ( -1.957 -3.246 2.153) 4.359 5.921 ( -1.891 -0.746 -0.318) 2.058 6.146 ( 3.365 7.081 -1.612) 8.004 6.663 ( -3.760 -6.903 -1.472) 7.997 7.271 ( -2.748 -5.016 -0.101) 5.721 9.220 ( 1.739 2.793 -0.120) 3.293 9.403 ( 6.233 11.170 -0.120) 12.792 10.638 ( -3.669 -6.460 -0.046) 7.430 10.832 ( -1.096 -1.761 0.011) 2.074 10.957 ( 2.140 3.718 -0.160) 4.292 11.575 ( -2.573 -4.617 0.093) 5.286 ======================= Grid point 230 (50/55) ======================= q-point: ( 0.25 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( -4.705 9.704 -2.445) 11.058 0.935 ( 6.946 3.728 -1.784) 8.082 0.967 ( 3.804 4.609 -1.843) 6.253 1.091 ( 2.687 1.679 3.684) 4.859 1.190 ( -0.093 -0.141 -1.494) 1.503 1.235 ( 7.646 3.176 4.631) 9.486 1.423 ( 5.742 9.701 -2.623) 11.574 1.708 ( -0.534 -3.325 1.249) 3.592 1.764 ( -5.764 -3.391 2.384) 7.100 1.879 ( -2.028 -2.467 -0.086) 3.195 1.907 ( -2.341 -6.593 -3.784) 7.954 2.087 ( -5.529 1.788 -1.127) 5.920 2.227 ( 3.968 -1.965 0.635) 4.473 2.231 ( -1.114 1.563 0.584) 2.006 2.300 ( 4.092 -0.415 1.598) 4.412 2.587 ( -1.717 0.269 2.871) 3.356 2.660 ( 0.541 1.306 -0.044) 1.415 3.107 ( -0.325 0.027 -1.410) 1.447 3.134 ( 1.630 -2.689 0.008) 3.145 3.291 ( 0.376 4.107 -2.593) 4.872 3.371 ( 6.779 10.442 0.884) 12.481 3.384 ( 2.935 2.403 -1.331) 4.020 3.547 ( 1.287 0.369 0.216) 1.356 4.229 ( 0.205 6.963 -1.340) 7.094 4.436 ( 7.360 2.955 -0.282) 7.936 4.669 ( -8.599 -11.479 -0.004) 14.343 4.919 ( -3.056 1.991 -0.162) 3.651 4.974 ( 1.095 -0.702 -0.076) 1.303 5.185 ( 0.895 0.303 0.799) 1.237 5.213 ( 2.917 -1.523 -1.113) 3.474 5.512 ( 0.538 -0.058 2.266) 2.330 5.828 ( -1.348 -2.544 1.973) 3.490 5.892 ( -2.188 0.600 0.382) 2.301 6.277 ( 1.507 6.671 -1.307) 6.963 6.531 ( -2.091 -6.204 -1.851) 6.803 7.155 ( -4.756 -5.895 -0.586) 7.597 9.279 ( 1.497 3.335 -0.218) 3.662 9.645 ( 10.014 10.482 0.019) 14.496 10.484 ( -6.843 -7.623 -0.160) 10.245 10.795 ( -1.094 -1.932 0.084) 2.222 11.038 ( 3.093 4.143 -0.135) 5.172 11.475 ( -3.817 -4.815 0.068) 6.145 ======================= Grid point 231 (51/55) ======================= q-point: ( 0.38 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -5.726 9.928 -1.827) 11.606 0.972 ( -3.415 5.975 -1.804) 7.115 1.104 ( 2.064 1.936 -1.658) 3.280 1.143 ( 2.298 0.729 1.203) 2.694 1.177 ( 0.200 0.270 0.796) 0.864 1.389 ( 7.046 1.719 3.534) 8.067 1.603 ( 5.588 2.948 -1.925) 6.605 1.627 ( -1.928 -1.411 1.423) 2.781 1.703 ( 0.112 -1.933 2.414) 3.095 1.747 ( -6.202 -7.004 1.199) 9.431 1.856 ( -2.073 2.321 -3.020) 4.336 2.006 ( -4.706 1.029 -4.660) 6.702 2.207 ( -0.289 -1.684 -2.603) 3.114 2.300 ( 3.299 -0.527 2.405) 4.117 2.385 ( 5.206 -0.480 2.585) 5.833 2.561 ( 0.511 -2.873 0.768) 3.017 2.675 ( -0.686 2.209 0.662) 2.406 3.083 ( -0.848 -0.867 0.186) 1.227 3.137 ( 1.809 -3.368 -1.014) 3.955 3.304 ( -2.857 3.825 -1.183) 4.919 3.368 ( 0.541 0.565 -0.135) 0.793 3.557 ( 1.117 -0.671 0.326) 1.343 3.687 ( 6.338 12.233 -0.414) 13.784 4.272 ( -3.409 7.274 -1.045) 8.101 4.405 ( -6.373 -8.829 0.247) 10.892 4.603 ( 7.758 -0.117 -0.234) 7.762 4.897 ( -2.349 2.834 0.046) 3.681 4.970 ( -0.309 -2.270 0.124) 2.295 5.060 ( -2.843 -9.171 0.721) 9.628 5.254 ( 1.314 0.046 -0.145) 1.323 5.644 ( 5.917 5.017 2.528) 8.159 5.824 ( 2.571 -0.278 0.232) 2.596 5.858 ( -2.148 -1.066 0.818) 2.534 6.225 ( -8.934 3.498 -1.293) 9.681 6.568 ( 6.403 -1.012 -1.968) 6.775 7.026 ( -3.507 -4.605 -0.971) 5.869 9.321 ( -0.293 2.934 -0.219) 2.957 9.897 ( 8.498 7.270 -0.034) 11.183 10.289 ( -6.854 -6.800 -0.151) 9.656 10.767 ( -0.045 -1.527 0.097) 1.531 11.123 ( 1.762 3.718 -0.036) 4.114 11.377 ( -2.175 -3.860 -0.006) 4.431 ======================= Grid point 232 (52/55) ======================= q-point: (-0.50 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -6.644 9.716 -1.071) 11.819 0.963 ( -4.898 6.366 -0.661) 8.059 1.074 ( -3.485 -0.909 1.239) 3.809 1.154 ( -2.586 -2.262 1.959) 3.955 1.179 ( 0.034 0.394 -2.288) 2.322 1.434 ( -2.612 -6.671 1.472) 7.314 1.559 ( -5.807 -0.819 1.310) 6.010 1.610 ( 2.505 1.108 3.744) 4.639 1.723 ( 3.093 0.213 1.177) 3.317 1.741 ( 3.949 -0.557 -0.991) 4.109 1.877 ( 1.129 2.758 -4.915) 5.747 1.991 ( 1.239 4.335 -2.093) 4.971 2.189 ( -0.335 -1.199 -0.992) 1.591 2.305 ( -0.225 -2.724 1.946) 3.355 2.411 ( -0.880 -3.315 0.382) 3.451 2.574 ( 4.581 -2.655 -0.750) 5.348 2.681 ( -1.058 1.752 0.028) 2.047 3.075 ( 0.424 -0.011 0.866) 0.964 3.137 ( 1.860 -2.823 -1.158) 3.574 3.291 ( -2.858 3.603 -0.037) 4.599 3.382 ( 0.439 0.405 -1.204) 1.344 3.555 ( -0.059 -1.188 0.520) 1.298 3.677 ( -14.800 0.619 0.427) 14.820 4.266 ( -5.184 6.446 -0.588) 8.293 4.412 ( 11.803 1.012 -0.278) 11.849 4.610 ( -3.810 -6.588 -1.042) 7.681 4.895 ( -1.706 3.608 0.229) 3.997 4.969 ( 2.415 -0.944 0.207) 2.601 5.046 ( 8.125 -2.254 2.250) 8.727 5.248 ( -1.400 -0.956 0.371) 1.735 5.667 ( -6.492 -2.764 0.157) 7.058 5.797 ( -0.163 -2.003 2.609) 3.294 5.872 ( 1.513 1.173 -0.219) 1.927 6.232 ( 2.256 9.442 -1.981) 9.908 6.570 ( -2.322 -6.171 -2.223) 6.958 7.021 ( 5.409 0.765 -0.553) 5.491 9.320 ( -2.470 1.711 -0.149) 3.008 9.901 ( -10.331 -3.752 -0.362) 10.997 10.286 ( 9.216 2.572 0.071) 9.568 10.768 ( 1.392 -0.723 0.056) 1.570 11.124 ( -4.016 0.335 -0.175) 4.033 11.375 ( 4.282 -0.049 0.192) 4.287 ======================= Grid point 233 (53/55) ======================= q-point: (-0.38 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -6.741 9.267 -0.680) 11.480 0.922 ( -5.985 1.742 -0.182) 6.236 0.964 ( -6.425 -3.414 -1.362) 7.402 1.090 ( -2.020 -1.445 5.261) 5.818 1.176 ( -1.039 0.129 -4.077) 4.209 1.250 ( -8.229 -5.602 5.168) 11.217 1.443 ( -8.967 -1.566 -4.011) 9.947 1.679 ( 4.080 0.919 4.057) 5.827 1.788 ( 3.345 1.730 2.484) 4.511 1.834 ( 5.366 3.909 -1.557) 6.819 1.915 ( 3.581 -1.929 -2.739) 4.904 2.103 ( 4.074 5.969 -0.965) 7.291 2.163 ( -1.805 -1.329 2.949) 3.704 2.276 ( 0.168 -1.402 -0.075) 1.414 2.330 ( -1.922 -5.788 -1.426) 6.264 2.620 ( 2.333 -1.686 0.518) 2.925 2.664 ( -1.832 -0.214 -1.245) 2.225 3.089 ( 0.018 0.735 0.361) 0.820 3.140 ( 1.229 -1.934 -0.965) 2.486 3.271 ( -4.058 2.795 -0.230) 4.932 3.355 ( -14.368 -0.968 0.073) 14.401 3.412 ( -1.893 -1.330 -1.819) 2.943 3.539 ( -0.883 -0.348 0.895) 1.305 4.220 ( -6.198 3.821 -0.467) 7.296 4.450 ( -6.525 -6.001 -1.542) 8.998 4.668 ( 14.410 1.875 -0.002) 14.531 4.914 ( -0.611 4.360 0.434) 4.424 4.973 ( 0.135 -1.477 -0.037) 1.483 5.189 ( -1.993 -1.680 1.275) 2.902 5.195 ( 2.558 -0.481 -0.054) 2.603 5.514 ( -2.280 -1.076 1.876) 3.143 5.827 ( 3.672 -0.038 2.014) 4.188 5.902 ( 0.786 1.438 -0.310) 1.668 6.292 ( -6.490 0.814 -2.877) 7.146 6.526 ( 6.435 -0.987 -1.292) 6.637 7.152 ( 7.523 1.525 -0.247) 7.680 9.278 ( -3.675 0.477 -0.096) 3.707 9.648 ( -14.061 -3.724 -0.285) 14.549 10.482 ( 10.048 2.251 -0.033) 10.298 10.795 ( 2.247 -0.086 0.011) 2.249 11.039 ( -5.165 -0.697 -0.227) 5.217 11.473 ( 6.080 1.076 0.259) 6.180 ======================= Grid point 238 (54/55) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 3.129 3.925 -2.978) 5.837 1.042 ( 5.519 8.226 0.796) 9.938 1.057 ( 2.350 4.511 -0.943) 5.173 1.120 ( 1.484 1.584 2.285) 3.152 1.182 ( -0.321 -0.433 -2.496) 2.553 1.321 ( 1.322 5.110 4.478) 6.922 1.563 ( 3.115 4.134 -0.683) 5.221 1.644 ( -0.380 -3.483 1.837) 3.956 1.689 ( -3.661 -4.235 3.957) 6.855 1.764 ( -2.727 -5.256 -0.988) 6.003 1.893 ( 0.435 2.190 -3.244) 3.938 2.065 ( -1.360 -4.476 -2.903) 5.506 2.174 ( 0.549 -0.686 -0.923) 1.275 2.298 ( 3.308 0.516 1.869) 3.834 2.316 ( -2.649 4.980 -1.080) 5.743 2.545 ( -2.832 -4.438 0.359) 5.277 2.695 ( 0.646 1.638 0.430) 1.812 3.086 ( 0.097 -1.777 0.245) 1.796 3.102 ( -1.168 -0.676 -1.076) 1.726 3.343 ( 2.568 1.621 -0.403) 3.063 3.374 ( -1.276 0.623 -0.690) 1.579 3.541 ( -0.049 -0.109 0.368) 0.387 3.688 ( 10.109 16.640 0.029) 19.470 4.391 ( 3.287 4.981 0.550) 5.993 4.422 ( -5.243 -9.823 -0.116) 11.135 4.484 ( 0.369 2.750 -1.541) 3.174 4.950 ( 0.148 0.427 0.549) 0.711 4.957 ( -1.655 -2.796 0.257) 3.259 5.014 ( -4.805 -10.057 0.903) 11.182 5.240 ( 1.115 1.645 0.152) 1.993 5.623 ( 3.862 8.450 1.095) 9.355 5.790 ( 0.300 -1.350 1.712) 2.201 5.880 ( -1.782 -2.112 0.208) 2.772 6.409 ( -3.857 -2.325 -1.581) 4.773 6.423 ( 4.561 4.257 -2.151) 6.599 7.032 ( -3.538 -6.471 -0.718) 7.410 9.342 ( 1.697 2.865 -0.242) 3.338 9.855 ( 6.340 11.255 -0.104) 12.918 10.316 ( -5.509 -9.714 -0.077) 11.168 10.759 ( -0.951 -1.609 0.079) 1.871 11.127 ( 2.825 5.010 -0.128) 5.753 11.375 ( -3.041 -5.435 0.109) 6.229 ======================= Grid point 239 (55/55) ======================= q-point: ( 0.38 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -3.828 6.381 -2.492) 7.848 1.102 ( -2.592 5.805 0.146) 6.359 1.125 ( -2.592 0.294 -0.895) 2.758 1.156 ( 1.075 0.186 1.020) 1.494 1.196 ( -1.796 3.083 -0.193) 3.573 1.366 ( 4.140 -5.564 2.786) 7.473 1.598 ( 0.117 0.330 3.193) 3.213 1.613 ( -2.167 -2.308 1.414) 3.468 1.628 ( 2.234 -0.744 1.398) 2.738 1.713 ( 1.004 -0.570 0.713) 1.357 1.935 ( -1.371 4.203 -4.012) 5.970 2.003 ( -0.622 -1.214 -4.124) 4.344 2.172 ( 0.627 -1.344 0.030) 1.483 2.311 ( -1.674 1.771 0.257) 2.450 2.380 ( 1.978 0.232 0.083) 1.994 2.470 ( 2.448 -5.462 -1.047) 6.076 2.710 ( -0.495 1.020 0.625) 1.295 3.072 ( -0.255 0.010 -0.101) 0.275 3.091 ( 1.053 -1.558 -0.893) 2.082 3.361 ( -1.896 2.083 -0.084) 2.818 3.381 ( 0.483 0.396 -0.251) 0.673 3.538 ( 0.497 -0.923 -0.091) 1.052 3.920 ( -6.551 10.945 0.528) 12.767 4.212 ( 5.674 -9.459 0.474) 11.041 4.459 ( -6.148 9.892 -0.757) 11.671 4.599 ( 0.920 -0.357 -0.499) 1.106 4.802 ( 5.829 -10.779 1.158) 12.309 4.950 ( -1.250 2.290 0.454) 2.648 4.985 ( 0.548 -1.280 0.319) 1.428 5.257 ( -0.133 0.153 0.206) 0.290 5.725 ( -0.764 3.515 1.039) 3.744 5.804 ( -3.178 -3.357 1.441) 4.842 5.819 ( 4.217 -0.403 0.289) 4.247 6.352 ( -4.668 8.208 -1.770) 9.607 6.506 ( 3.286 -5.555 -1.945) 6.741 6.957 ( 1.106 -2.061 -0.886) 2.501 9.372 ( -1.053 1.802 -0.287) 2.107 10.016 ( -2.647 4.789 -0.115) 5.473 10.170 ( 2.799 -5.022 -0.034) 5.750 10.742 ( 0.497 -0.849 0.094) 0.988 11.198 ( -2.105 3.738 -0.055) 4.291 11.301 ( 2.096 -3.737 0.030) 4.285 =================== 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 3/18816 10.0 71.326 71.326 61.234 -0.000 -0.000 0.000 3/18816 20.0 20.664 20.664 14.936 -0.000 -0.000 0.000 3/18816 30.0 10.571 10.571 7.660 -0.000 -0.000 0.000 3/18816 40.0 6.855 6.855 5.014 -0.000 -0.000 0.000 3/18816 50.0 5.019 5.019 3.688 -0.000 -0.000 0.000 3/18816 60.0 3.951 3.951 2.905 -0.000 -0.000 0.000 3/18816 70.0 3.263 3.263 2.393 -0.000 -0.000 0.000 3/18816 80.0 2.786 2.786 2.035 -0.000 -0.000 0.000 3/18816 90.0 2.437 2.437 1.771 -0.000 -0.000 0.000 3/18816 100.0 2.171 2.171 1.568 -0.000 -0.000 0.000 3/18816 110.0 1.962 1.962 1.408 -0.000 -0.000 0.000 3/18816 120.0 1.791 1.791 1.278 -0.000 -0.000 0.000 3/18816 130.0 1.650 1.650 1.171 -0.000 -0.000 0.000 3/18816 140.0 1.531 1.531 1.080 -0.000 -0.000 0.000 3/18816 150.0 1.429 1.429 1.003 -0.000 -0.000 0.000 3/18816 160.0 1.340 1.340 0.937 -0.000 -0.000 0.000 3/18816 170.0 1.262 1.262 0.878 -0.000 -0.000 0.000 3/18816 180.0 1.193 1.193 0.827 -0.000 -0.000 0.000 3/18816 190.0 1.131 1.131 0.782 -0.000 -0.000 0.000 3/18816 200.0 1.076 1.076 0.741 -0.000 -0.000 0.000 3/18816 210.0 1.026 1.026 0.705 -0.000 -0.000 0.000 3/18816 220.0 0.980 0.980 0.671 -0.000 -0.000 0.000 3/18816 230.0 0.938 0.938 0.641 -0.000 -0.000 0.000 3/18816 240.0 0.900 0.900 0.614 -0.000 -0.000 0.000 3/18816 250.0 0.865 0.865 0.589 -0.000 -0.000 0.000 3/18816 260.0 0.832 0.832 0.566 -0.000 -0.000 0.000 3/18816 270.0 0.802 0.802 0.544 -0.000 -0.000 0.000 3/18816 280.0 0.774 0.774 0.524 -0.000 -0.000 0.000 3/18816 290.0 0.748 0.748 0.506 -0.000 -0.000 0.000 3/18816 300.0 0.723 0.723 0.489 -0.000 -0.000 0.000 3/18816 310.0 0.701 0.701 0.473 -0.000 -0.000 0.000 3/18816 320.0 0.679 0.679 0.458 -0.000 -0.000 0.000 3/18816 330.0 0.659 0.659 0.444 -0.000 -0.000 0.000 3/18816 340.0 0.640 0.640 0.431 -0.000 -0.000 0.000 3/18816 350.0 0.622 0.622 0.418 -0.000 -0.000 0.000 3/18816 360.0 0.605 0.605 0.406 -0.000 -0.000 0.000 3/18816 370.0 0.589 0.589 0.395 -0.000 -0.000 0.000 3/18816 380.0 0.573 0.573 0.385 -0.000 -0.000 0.000 3/18816 390.0 0.559 0.559 0.375 -0.000 -0.000 0.000 3/18816 400.0 0.545 0.545 0.365 -0.000 -0.000 0.000 3/18816 410.0 0.532 0.532 0.356 -0.000 -0.000 0.000 3/18816 420.0 0.520 0.520 0.348 -0.000 -0.000 0.000 3/18816 430.0 0.508 0.508 0.340 -0.000 -0.000 0.000 3/18816 440.0 0.496 0.496 0.332 -0.000 -0.000 0.000 3/18816 450.0 0.485 0.485 0.324 -0.000 -0.000 0.000 3/18816 460.0 0.475 0.475 0.317 -0.000 -0.000 0.000 3/18816 470.0 0.465 0.465 0.311 -0.000 -0.000 0.000 3/18816 480.0 0.455 0.455 0.304 -0.000 -0.000 0.000 3/18816 490.0 0.446 0.446 0.298 -0.000 -0.000 0.000 3/18816 500.0 0.437 0.437 0.292 -0.000 -0.000 0.000 3/18816 510.0 0.429 0.429 0.286 -0.000 -0.000 0.000 3/18816 520.0 0.421 0.421 0.281 -0.000 -0.000 0.000 3/18816 530.0 0.413 0.413 0.275 -0.000 -0.000 0.000 3/18816 540.0 0.405 0.405 0.270 -0.000 -0.000 0.000 3/18816 550.0 0.398 0.398 0.265 -0.000 -0.000 0.000 3/18816 560.0 0.391 0.391 0.260 -0.000 -0.000 0.000 3/18816 570.0 0.384 0.384 0.256 -0.000 -0.000 0.000 3/18816 580.0 0.378 0.378 0.251 -0.000 -0.000 0.000 3/18816 590.0 0.371 0.371 0.247 -0.000 -0.000 0.000 3/18816 600.0 0.365 0.365 0.243 -0.000 -0.000 0.000 3/18816 610.0 0.359 0.359 0.239 -0.000 -0.000 0.000 3/18816 620.0 0.353 0.353 0.235 -0.000 -0.000 0.000 3/18816 630.0 0.348 0.348 0.231 -0.000 -0.000 0.000 3/18816 640.0 0.342 0.342 0.228 -0.000 -0.000 0.000 3/18816 650.0 0.337 0.337 0.224 -0.000 -0.000 0.000 3/18816 660.0 0.332 0.332 0.221 -0.000 -0.000 0.000 3/18816 670.0 0.327 0.327 0.218 -0.000 -0.000 0.000 3/18816 680.0 0.322 0.322 0.214 -0.000 -0.000 0.000 3/18816 690.0 0.318 0.318 0.211 -0.000 -0.000 0.000 3/18816 700.0 0.313 0.313 0.208 -0.000 -0.000 0.000 3/18816 710.0 0.309 0.309 0.205 -0.000 -0.000 0.000 3/18816 720.0 0.305 0.305 0.202 -0.000 -0.000 0.000 3/18816 730.0 0.300 0.300 0.200 -0.000 -0.000 0.000 3/18816 740.0 0.296 0.296 0.197 -0.000 -0.000 0.000 3/18816 750.0 0.293 0.293 0.194 -0.000 -0.000 0.000 3/18816 760.0 0.289 0.289 0.192 -0.000 -0.000 0.000 3/18816 770.0 0.285 0.285 0.189 -0.000 -0.000 0.000 3/18816 780.0 0.281 0.281 0.187 -0.000 -0.000 0.000 3/18816 790.0 0.278 0.278 0.184 -0.000 -0.000 0.000 3/18816 800.0 0.274 0.274 0.182 -0.000 -0.000 0.000 3/18816 810.0 0.271 0.271 0.180 -0.000 -0.000 0.000 3/18816 820.0 0.268 0.268 0.178 -0.000 -0.000 0.000 3/18816 830.0 0.264 0.264 0.176 -0.000 -0.000 0.000 3/18816 840.0 0.261 0.261 0.173 -0.000 -0.000 0.000 3/18816 850.0 0.258 0.258 0.171 -0.000 -0.000 0.000 3/18816 860.0 0.255 0.255 0.169 -0.000 -0.000 0.000 3/18816 870.0 0.252 0.252 0.168 -0.000 -0.000 0.000 3/18816 880.0 0.250 0.250 0.166 -0.000 -0.000 0.000 3/18816 890.0 0.247 0.247 0.164 -0.000 -0.000 0.000 3/18816 900.0 0.244 0.244 0.162 -0.000 -0.000 0.000 3/18816 910.0 0.241 0.241 0.160 -0.000 -0.000 0.000 3/18816 920.0 0.239 0.239 0.158 -0.000 -0.000 0.000 3/18816 930.0 0.236 0.236 0.157 -0.000 -0.000 0.000 3/18816 940.0 0.234 0.234 0.155 -0.000 -0.000 0.000 3/18816 950.0 0.231 0.231 0.153 -0.000 -0.000 0.000 3/18816 960.0 0.229 0.229 0.152 -0.000 -0.000 0.000 3/18816 970.0 0.226 0.226 0.150 -0.000 -0.000 0.000 3/18816 980.0 0.224 0.224 0.149 -0.000 -0.000 0.000 3/18816 990.0 0.222 0.222 0.147 -0.000 -0.000 0.000 3/18816 1000.0 0.220 0.220 0.146 -0.000 -0.000 0.000 3/18816 Thermal conductivity related properties were written into "kappa-m887.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:06:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|