----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:13:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.618391719842700 0.000000000000000 0.000000000000000 b -1.809195859921350 3.133619150227043 0.000000000000000 c 0.000000000000000 0.000000000000000 8.048078569999999 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 *2 N 0.00000000000000 0.00000000000000 0.34668696259837 14.007 3 N 0.00000000000000 0.00000000000000 0.65331303740164 14.007 *4 O 0.66666666666667 0.33333333333333 0.10209199763040 15.999 5 O 0.33333333333333 0.66666666666667 0.89790800236960 15.999 *6 Tm 0.33333333333333 0.66666666666667 0.17563033381921 168.934 7 Tm 0.66666666666667 0.33333333333333 0.82436966618079 168.934 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.618391719842700 0.000000000000000 0.000000000000000 b -1.809195859921350 3.133619150227043 0.000000000000000 c 0.000000000000000 0.000000000000000 8.048078569999999 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 > 1 *2 N 0.00000000000000 0.00000000000000 0.34668696259837 14.007 > 2 3 N 0.00000000000000 0.00000000000000 0.65331303740164 14.007 > 3 *4 O 0.66666666666667 0.33333333333333 0.10209199763040 15.999 > 4 5 O 0.33333333333333 0.66666666666667 0.89790800236960 15.999 > 5 *6 Tm 0.33333333333333 0.66666666666667 0.17563033381921 168.934 > 6 7 Tm 0.66666666666667 0.33333333333333 0.82436966618079 168.934 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.855175159528100 0.000000000000000 0.000000000000000 b -5.427587579764050 9.400857450681130 0.000000000000000 c 0.000000000000000 0.000000000000000 16.096157139999999 Atomic positions (fractional): *1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 *19 N 0.00000000000000 0.00000000000000 0.17334348129918 14.007 > 2 20 N 0.33333333333333 0.00000000000000 0.17334348129918 14.007 > 2 21 N 0.66666666666667 0.00000000000000 0.17334348129918 14.007 > 2 22 N 0.00000000000000 0.33333333333333 0.17334348129918 14.007 > 2 23 N 0.33333333333333 0.33333333333333 0.17334348129918 14.007 > 2 24 N 0.66666666666667 0.33333333333333 0.17334348129918 14.007 > 2 25 N 0.00000000000000 0.66666666666667 0.17334348129918 14.007 > 2 26 N 0.33333333333333 0.66666666666667 0.17334348129918 14.007 > 2 27 N 0.66666666666667 0.66666666666667 0.17334348129918 14.007 > 2 28 N 0.00000000000000 0.00000000000000 0.67334348129918 14.007 > 2 29 N 0.33333333333333 0.00000000000000 0.67334348129918 14.007 > 2 30 N 0.66666666666667 0.00000000000000 0.67334348129918 14.007 > 2 31 N 0.00000000000000 0.33333333333333 0.67334348129918 14.007 > 2 32 N 0.33333333333333 0.33333333333333 0.67334348129918 14.007 > 2 33 N 0.66666666666667 0.33333333333333 0.67334348129918 14.007 > 2 34 N 0.00000000000000 0.66666666666667 0.67334348129918 14.007 > 2 35 N 0.33333333333333 0.66666666666667 0.67334348129918 14.007 > 2 36 N 0.66666666666667 0.66666666666667 0.67334348129918 14.007 > 2 37 N 0.00000000000000 0.00000000000000 0.32665651870082 14.007 > 3 38 N 0.33333333333333 0.00000000000000 0.32665651870082 14.007 > 3 39 N 0.66666666666667 0.00000000000000 0.32665651870082 14.007 > 3 40 N 0.00000000000000 0.33333333333333 0.32665651870082 14.007 > 3 41 N 0.33333333333333 0.33333333333333 0.32665651870082 14.007 > 3 42 N 0.66666666666667 0.33333333333333 0.32665651870082 14.007 > 3 43 N 0.00000000000000 0.66666666666667 0.32665651870082 14.007 > 3 44 N 0.33333333333333 0.66666666666667 0.32665651870082 14.007 > 3 45 N 0.66666666666667 0.66666666666667 0.32665651870082 14.007 > 3 46 N 0.00000000000000 0.00000000000000 0.82665651870082 14.007 > 3 47 N 0.33333333333333 0.00000000000000 0.82665651870082 14.007 > 3 48 N 0.66666666666667 0.00000000000000 0.82665651870082 14.007 > 3 49 N 0.00000000000000 0.33333333333333 0.82665651870082 14.007 > 3 50 N 0.33333333333333 0.33333333333333 0.82665651870082 14.007 > 3 51 N 0.66666666666667 0.33333333333333 0.82665651870082 14.007 > 3 52 N 0.00000000000000 0.66666666666667 0.82665651870082 14.007 > 3 53 N 0.33333333333333 0.66666666666667 0.82665651870082 14.007 > 3 54 N 0.66666666666667 0.66666666666667 0.82665651870082 14.007 > 3 *55 O 0.22222222222222 0.11111111111111 0.05104599881520 15.999 > 4 56 O 0.55555555555556 0.11111111111111 0.05104599881520 15.999 > 4 57 O 0.88888888888889 0.11111111111111 0.05104599881520 15.999 > 4 58 O 0.22222222222222 0.44444444444444 0.05104599881520 15.999 > 4 59 O 0.55555555555556 0.44444444444444 0.05104599881520 15.999 > 4 60 O 0.88888888888889 0.44444444444444 0.05104599881520 15.999 > 4 61 O 0.22222222222222 0.77777777777778 0.05104599881520 15.999 > 4 62 O 0.55555555555556 0.77777777777778 0.05104599881520 15.999 > 4 63 O 0.88888888888889 0.77777777777778 0.05104599881520 15.999 > 4 64 O 0.22222222222222 0.11111111111111 0.55104599881520 15.999 > 4 65 O 0.55555555555556 0.11111111111111 0.55104599881520 15.999 > 4 66 O 0.88888888888889 0.11111111111111 0.55104599881520 15.999 > 4 67 O 0.22222222222222 0.44444444444444 0.55104599881520 15.999 > 4 68 O 0.55555555555556 0.44444444444444 0.55104599881520 15.999 > 4 69 O 0.88888888888889 0.44444444444444 0.55104599881520 15.999 > 4 70 O 0.22222222222222 0.77777777777778 0.55104599881520 15.999 > 4 71 O 0.55555555555556 0.77777777777778 0.55104599881520 15.999 > 4 72 O 0.88888888888889 0.77777777777778 0.55104599881520 15.999 > 4 73 O 0.11111111111111 0.22222222222222 0.44895400118480 15.999 > 5 74 O 0.44444444444444 0.22222222222222 0.44895400118480 15.999 > 5 75 O 0.77777777777778 0.22222222222222 0.44895400118480 15.999 > 5 76 O 0.11111111111111 0.55555555555556 0.44895400118480 15.999 > 5 77 O 0.44444444444444 0.55555555555556 0.44895400118480 15.999 > 5 78 O 0.77777777777778 0.55555555555556 0.44895400118480 15.999 > 5 79 O 0.11111111111111 0.88888888888889 0.44895400118480 15.999 > 5 80 O 0.44444444444444 0.88888888888889 0.44895400118480 15.999 > 5 81 O 0.77777777777778 0.88888888888889 0.44895400118480 15.999 > 5 82 O 0.11111111111111 0.22222222222222 0.94895400118480 15.999 > 5 83 O 0.44444444444444 0.22222222222222 0.94895400118480 15.999 > 5 84 O 0.77777777777778 0.22222222222222 0.94895400118480 15.999 > 5 85 O 0.11111111111111 0.55555555555556 0.94895400118480 15.999 > 5 86 O 0.44444444444444 0.55555555555556 0.94895400118480 15.999 > 5 87 O 0.77777777777778 0.55555555555556 0.94895400118480 15.999 > 5 88 O 0.11111111111111 0.88888888888889 0.94895400118480 15.999 > 5 89 O 0.44444444444444 0.88888888888889 0.94895400118480 15.999 > 5 90 O 0.77777777777778 0.88888888888889 0.94895400118480 15.999 > 5 *91 Tm 0.11111111111111 0.22222222222222 0.08781516690961 168.934 > 6 92 Tm 0.44444444444444 0.22222222222222 0.08781516690961 168.934 > 6 93 Tm 0.77777777777778 0.22222222222222 0.08781516690961 168.934 > 6 94 Tm 0.11111111111111 0.55555555555556 0.08781516690961 168.934 > 6 95 Tm 0.44444444444444 0.55555555555556 0.08781516690961 168.934 > 6 96 Tm 0.77777777777778 0.55555555555556 0.08781516690961 168.934 > 6 97 Tm 0.11111111111111 0.88888888888889 0.08781516690961 168.934 > 6 98 Tm 0.44444444444444 0.88888888888889 0.08781516690961 168.934 > 6 99 Tm 0.77777777777778 0.88888888888889 0.08781516690961 168.934 > 6 100 Tm 0.11111111111111 0.22222222222222 0.58781516690961 168.934 > 6 101 Tm 0.44444444444444 0.22222222222222 0.58781516690961 168.934 > 6 102 Tm 0.77777777777778 0.22222222222222 0.58781516690961 168.934 > 6 103 Tm 0.11111111111111 0.55555555555556 0.58781516690961 168.934 > 6 104 Tm 0.44444444444444 0.55555555555556 0.58781516690961 168.934 > 6 105 Tm 0.77777777777778 0.55555555555556 0.58781516690961 168.934 > 6 106 Tm 0.11111111111111 0.88888888888889 0.58781516690961 168.934 > 6 107 Tm 0.44444444444444 0.88888888888889 0.58781516690961 168.934 > 6 108 Tm 0.77777777777778 0.88888888888889 0.58781516690961 168.934 > 6 109 Tm 0.22222222222222 0.11111111111111 0.41218483309039 168.934 > 7 110 Tm 0.55555555555556 0.11111111111111 0.41218483309039 168.934 > 7 111 Tm 0.88888888888889 0.11111111111111 0.41218483309039 168.934 > 7 112 Tm 0.22222222222222 0.44444444444444 0.41218483309039 168.934 > 7 113 Tm 0.55555555555556 0.44444444444444 0.41218483309039 168.934 > 7 114 Tm 0.88888888888889 0.44444444444444 0.41218483309039 168.934 > 7 115 Tm 0.22222222222222 0.77777777777778 0.41218483309039 168.934 > 7 116 Tm 0.55555555555556 0.77777777777778 0.41218483309039 168.934 > 7 117 Tm 0.88888888888889 0.77777777777778 0.41218483309039 168.934 > 7 118 Tm 0.22222222222222 0.11111111111111 0.91218483309039 168.934 > 7 119 Tm 0.55555555555556 0.11111111111111 0.91218483309039 168.934 > 7 120 Tm 0.88888888888889 0.11111111111111 0.91218483309039 168.934 > 7 121 Tm 0.22222222222222 0.44444444444444 0.91218483309039 168.934 > 7 122 Tm 0.55555555555556 0.44444444444444 0.91218483309039 168.934 > 7 123 Tm 0.88888888888889 0.44444444444444 0.91218483309039 168.934 > 7 124 Tm 0.22222222222222 0.77777777777778 0.91218483309039 168.934 > 7 125 Tm 0.55555555555556 0.77777777777778 0.91218483309039 168.934 > 7 126 Tm 0.88888888888889 0.77777777777778 0.91218483309039 168.934 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6530409 -0.0000000 0.0000000 0.0000000 3.6530409 0.0000000 0.0000000 0.0000000 5.0893776 -------------------------- Born effective charges -------------------------- 1 C -0.1382224 0.0000000 0.0000000 0.0000000 -0.1382224 0.0000000 0.0000000 0.0000000 4.9177807 2 N -1.1984116 0.0000000 0.0000000 0.0000000 -1.1984116 0.0000000 0.0000000 0.0000000 -3.7461465 3 N -1.1984116 0.0000000 0.0000000 0.0000000 -1.1984116 0.0000000 0.0000000 0.0000000 -3.7461465 4 O -2.4696146 0.0000000 0.0000000 0.0000000 -2.4696146 0.0000000 0.0000000 0.0000000 -2.7144897 5 O -2.4696146 0.0000000 0.0000000 0.0000000 -2.4696146 0.0000000 0.0000000 0.0000000 -2.7144897 6 Tm 3.7371374 -0.0000000 0.0000000 0.0000000 3.7371374 0.0000000 0.0000000 0.0000000 4.0017459 7 Tm 3.7371374 -0.0000000 0.0000000 0.0000000 3.7371374 0.0000000 0.0000000 0.0000000 4.0017459 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 378/378 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 418 Number of blocks in projector: 320 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 130 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (418, 410), data: False |-- (102, 98), data: True |-- (130, 130), data: True |-- (186, 182), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.296 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.306 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 418 Number of blocks in projector: 320 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 130 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (418, 410), data: False |-- (102, 98), data: True |-- (130, 130), data: True |-- (186, 182), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:13:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:13:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.618391719842700 0.000000000000000 0.000000000000000 b -1.809195859921350 3.133619150227043 0.000000000000000 c 0.000000000000000 0.000000000000000 8.048078569999999 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 2 N 0.00000000000000 0.00000000000000 0.34668696259837 14.007 3 N 0.00000000000000 0.00000000000000 0.65331303740164 14.007 4 O 0.66666666666667 0.33333333333333 0.10209199763040 15.999 5 O 0.33333333333333 0.66666666666667 0.89790800236960 15.999 6 Tm 0.33333333333333 0.66666666666667 0.17563033381921 168.934 7 Tm 0.66666666666667 0.33333333333333 0.82436966618079 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.855175159528100 0.000000000000000 0.000000000000000 b -5.427587579764050 9.400857450681130 0.000000000000000 c 0.000000000000000 0.000000000000000 16.096157139999999 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 19 N 0.00000000000000 0.00000000000000 0.17334348129918 14.007 > 19 20 N 0.33333333333333 0.00000000000000 0.17334348129918 14.007 > 19 21 N 0.66666666666667 0.00000000000000 0.17334348129918 14.007 > 19 22 N 0.00000000000000 0.33333333333333 0.17334348129918 14.007 > 19 23 N 0.33333333333333 0.33333333333333 0.17334348129918 14.007 > 19 24 N 0.66666666666667 0.33333333333333 0.17334348129918 14.007 > 19 25 N 0.00000000000000 0.66666666666667 0.17334348129918 14.007 > 19 26 N 0.33333333333333 0.66666666666667 0.17334348129918 14.007 > 19 27 N 0.66666666666667 0.66666666666667 0.17334348129918 14.007 > 19 28 N 0.00000000000000 0.00000000000000 0.67334348129918 14.007 > 19 29 N 0.33333333333333 0.00000000000000 0.67334348129918 14.007 > 19 30 N 0.66666666666667 0.00000000000000 0.67334348129918 14.007 > 19 31 N 0.00000000000000 0.33333333333333 0.67334348129918 14.007 > 19 32 N 0.33333333333333 0.33333333333333 0.67334348129918 14.007 > 19 33 N 0.66666666666667 0.33333333333333 0.67334348129918 14.007 > 19 34 N 0.00000000000000 0.66666666666667 0.67334348129918 14.007 > 19 35 N 0.33333333333333 0.66666666666667 0.67334348129918 14.007 > 19 36 N 0.66666666666667 0.66666666666667 0.67334348129918 14.007 > 19 37 N 0.00000000000000 0.00000000000000 0.32665651870082 14.007 > 37 38 N 0.33333333333333 0.00000000000000 0.32665651870082 14.007 > 37 39 N 0.66666666666667 0.00000000000000 0.32665651870082 14.007 > 37 40 N 0.00000000000000 0.33333333333333 0.32665651870082 14.007 > 37 41 N 0.33333333333333 0.33333333333333 0.32665651870082 14.007 > 37 42 N 0.66666666666667 0.33333333333333 0.32665651870082 14.007 > 37 43 N 0.00000000000000 0.66666666666667 0.32665651870082 14.007 > 37 44 N 0.33333333333333 0.66666666666667 0.32665651870082 14.007 > 37 45 N 0.66666666666667 0.66666666666667 0.32665651870082 14.007 > 37 46 N 0.00000000000000 0.00000000000000 0.82665651870082 14.007 > 37 47 N 0.33333333333333 0.00000000000000 0.82665651870082 14.007 > 37 48 N 0.66666666666667 0.00000000000000 0.82665651870082 14.007 > 37 49 N 0.00000000000000 0.33333333333333 0.82665651870082 14.007 > 37 50 N 0.33333333333333 0.33333333333333 0.82665651870082 14.007 > 37 51 N 0.66666666666667 0.33333333333333 0.82665651870082 14.007 > 37 52 N 0.00000000000000 0.66666666666667 0.82665651870082 14.007 > 37 53 N 0.33333333333333 0.66666666666667 0.82665651870082 14.007 > 37 54 N 0.66666666666667 0.66666666666667 0.82665651870082 14.007 > 37 55 O 0.22222222222222 0.11111111111111 0.05104599881520 15.999 > 55 56 O 0.55555555555556 0.11111111111111 0.05104599881520 15.999 > 55 57 O 0.88888888888889 0.11111111111111 0.05104599881520 15.999 > 55 58 O 0.22222222222222 0.44444444444444 0.05104599881520 15.999 > 55 59 O 0.55555555555556 0.44444444444444 0.05104599881520 15.999 > 55 60 O 0.88888888888889 0.44444444444444 0.05104599881520 15.999 > 55 61 O 0.22222222222222 0.77777777777778 0.05104599881520 15.999 > 55 62 O 0.55555555555556 0.77777777777778 0.05104599881520 15.999 > 55 63 O 0.88888888888889 0.77777777777778 0.05104599881520 15.999 > 55 64 O 0.22222222222222 0.11111111111111 0.55104599881520 15.999 > 55 65 O 0.55555555555556 0.11111111111111 0.55104599881520 15.999 > 55 66 O 0.88888888888889 0.11111111111111 0.55104599881520 15.999 > 55 67 O 0.22222222222222 0.44444444444444 0.55104599881520 15.999 > 55 68 O 0.55555555555556 0.44444444444444 0.55104599881520 15.999 > 55 69 O 0.88888888888889 0.44444444444444 0.55104599881520 15.999 > 55 70 O 0.22222222222222 0.77777777777778 0.55104599881520 15.999 > 55 71 O 0.55555555555556 0.77777777777778 0.55104599881520 15.999 > 55 72 O 0.88888888888889 0.77777777777778 0.55104599881520 15.999 > 55 73 O 0.11111111111111 0.22222222222222 0.44895400118480 15.999 > 73 74 O 0.44444444444444 0.22222222222222 0.44895400118480 15.999 > 73 75 O 0.77777777777778 0.22222222222222 0.44895400118480 15.999 > 73 76 O 0.11111111111111 0.55555555555556 0.44895400118480 15.999 > 73 77 O 0.44444444444444 0.55555555555556 0.44895400118480 15.999 > 73 78 O 0.77777777777778 0.55555555555556 0.44895400118480 15.999 > 73 79 O 0.11111111111111 0.88888888888889 0.44895400118480 15.999 > 73 80 O 0.44444444444444 0.88888888888889 0.44895400118480 15.999 > 73 81 O 0.77777777777778 0.88888888888889 0.44895400118480 15.999 > 73 82 O 0.11111111111111 0.22222222222222 0.94895400118480 15.999 > 73 83 O 0.44444444444444 0.22222222222222 0.94895400118480 15.999 > 73 84 O 0.77777777777778 0.22222222222222 0.94895400118480 15.999 > 73 85 O 0.11111111111111 0.55555555555556 0.94895400118480 15.999 > 73 86 O 0.44444444444444 0.55555555555556 0.94895400118480 15.999 > 73 87 O 0.77777777777778 0.55555555555556 0.94895400118480 15.999 > 73 88 O 0.11111111111111 0.88888888888889 0.94895400118480 15.999 > 73 89 O 0.44444444444444 0.88888888888889 0.94895400118480 15.999 > 73 90 O 0.77777777777778 0.88888888888889 0.94895400118480 15.999 > 73 91 Tm 0.11111111111111 0.22222222222222 0.08781516690961 168.934 > 91 92 Tm 0.44444444444444 0.22222222222222 0.08781516690961 168.934 > 91 93 Tm 0.77777777777778 0.22222222222222 0.08781516690961 168.934 > 91 94 Tm 0.11111111111111 0.55555555555556 0.08781516690961 168.934 > 91 95 Tm 0.44444444444444 0.55555555555556 0.08781516690961 168.934 > 91 96 Tm 0.77777777777778 0.55555555555556 0.08781516690961 168.934 > 91 97 Tm 0.11111111111111 0.88888888888889 0.08781516690961 168.934 > 91 98 Tm 0.44444444444444 0.88888888888889 0.08781516690961 168.934 > 91 99 Tm 0.77777777777778 0.88888888888889 0.08781516690961 168.934 > 91 100 Tm 0.11111111111111 0.22222222222222 0.58781516690961 168.934 > 91 101 Tm 0.44444444444444 0.22222222222222 0.58781516690961 168.934 > 91 102 Tm 0.77777777777778 0.22222222222222 0.58781516690961 168.934 > 91 103 Tm 0.11111111111111 0.55555555555556 0.58781516690961 168.934 > 91 104 Tm 0.44444444444444 0.55555555555556 0.58781516690961 168.934 > 91 105 Tm 0.77777777777778 0.55555555555556 0.58781516690961 168.934 > 91 106 Tm 0.11111111111111 0.88888888888889 0.58781516690961 168.934 > 91 107 Tm 0.44444444444444 0.88888888888889 0.58781516690961 168.934 > 91 108 Tm 0.77777777777778 0.88888888888889 0.58781516690961 168.934 > 91 109 Tm 0.22222222222222 0.11111111111111 0.41218483309039 168.934 > 109 110 Tm 0.55555555555556 0.11111111111111 0.41218483309039 168.934 > 109 111 Tm 0.88888888888889 0.11111111111111 0.41218483309039 168.934 > 109 112 Tm 0.22222222222222 0.44444444444444 0.41218483309039 168.934 > 109 113 Tm 0.55555555555556 0.44444444444444 0.41218483309039 168.934 > 109 114 Tm 0.88888888888889 0.44444444444444 0.41218483309039 168.934 > 109 115 Tm 0.22222222222222 0.77777777777778 0.41218483309039 168.934 > 109 116 Tm 0.55555555555556 0.77777777777778 0.41218483309039 168.934 > 109 117 Tm 0.88888888888889 0.77777777777778 0.41218483309039 168.934 > 109 118 Tm 0.22222222222222 0.11111111111111 0.91218483309039 168.934 > 109 119 Tm 0.55555555555556 0.11111111111111 0.91218483309039 168.934 > 109 120 Tm 0.88888888888889 0.11111111111111 0.91218483309039 168.934 > 109 121 Tm 0.22222222222222 0.44444444444444 0.91218483309039 168.934 > 109 122 Tm 0.55555555555556 0.44444444444444 0.91218483309039 168.934 > 109 123 Tm 0.88888888888889 0.44444444444444 0.91218483309039 168.934 > 109 124 Tm 0.22222222222222 0.77777777777778 0.91218483309039 168.934 > 109 125 Tm 0.55555555555556 0.77777777777778 0.91218483309039 168.934 > 109 126 Tm 0.88888888888889 0.77777777777778 0.91218483309039 168.934 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6530409 -0.0000000 0.0000000 0.0000000 3.6530409 0.0000000 0.0000000 0.0000000 5.0893776 -------------------------- Born effective charges -------------------------- 1 C -0.1382224 0.0000000 0.0000000 0.0000000 -0.1382224 0.0000000 0.0000000 0.0000000 4.9177807 2 N -1.1984116 0.0000000 0.0000000 0.0000000 -1.1984116 0.0000000 0.0000000 0.0000000 -3.7461465 3 N -1.1984116 0.0000000 0.0000000 0.0000000 -1.1984116 0.0000000 0.0000000 0.0000000 -3.7461465 4 O -2.4696146 0.0000000 0.0000000 0.0000000 -2.4696146 0.0000000 0.0000000 0.0000000 -2.7144897 5 O -2.4696146 0.0000000 0.0000000 0.0000000 -2.4696146 0.0000000 0.0000000 0.0000000 -2.7144897 6 Tm 3.7371374 -0.0000000 0.0000000 0.0000000 3.7371374 0.0000000 0.0000000 0.0000000 4.0017459 7 Tm 3.7371374 -0.0000000 0.0000000 0.0000000 3.7371374 0.0000000 0.0000000 0.0000000 4.0017459 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 00:13:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:13:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.618391719842700 0.000000000000000 0.000000000000000 b -1.809195859921350 3.133619150227043 0.000000000000000 c 0.000000000000000 0.000000000000000 8.048078569999999 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.50000000000000 12.011 2 N 0.00000000000000 0.00000000000000 0.34668696259837 14.007 3 N 0.00000000000000 0.00000000000000 0.65331303740164 14.007 4 O 0.66666666666667 0.33333333333333 0.10209199763040 15.999 5 O 0.33333333333333 0.66666666666667 0.89790800236960 15.999 6 Tm 0.33333333333333 0.66666666666667 0.17563033381921 168.934 7 Tm 0.66666666666667 0.33333333333333 0.82436966618079 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.855175159528100 0.000000000000000 0.000000000000000 b -5.427587579764050 9.400857450681130 0.000000000000000 c 0.000000000000000 0.000000000000000 16.096157139999999 Atomic positions (fractional): 1 C 0.00000000000000 0.00000000000000 0.25000000000000 12.011 > 1 2 C 0.33333333333333 0.00000000000000 0.25000000000000 12.011 > 1 3 C 0.66666666666667 0.00000000000000 0.25000000000000 12.011 > 1 4 C 0.00000000000000 0.33333333333333 0.25000000000000 12.011 > 1 5 C 0.33333333333333 0.33333333333333 0.25000000000000 12.011 > 1 6 C 0.66666666666667 0.33333333333333 0.25000000000000 12.011 > 1 7 C 0.00000000000000 0.66666666666667 0.25000000000000 12.011 > 1 8 C 0.33333333333333 0.66666666666667 0.25000000000000 12.011 > 1 9 C 0.66666666666667 0.66666666666667 0.25000000000000 12.011 > 1 10 C 0.00000000000000 0.00000000000000 0.75000000000000 12.011 > 1 11 C 0.33333333333333 0.00000000000000 0.75000000000000 12.011 > 1 12 C 0.66666666666667 0.00000000000000 0.75000000000000 12.011 > 1 13 C 0.00000000000000 0.33333333333333 0.75000000000000 12.011 > 1 14 C 0.33333333333333 0.33333333333333 0.75000000000000 12.011 > 1 15 C 0.66666666666667 0.33333333333333 0.75000000000000 12.011 > 1 16 C 0.00000000000000 0.66666666666667 0.75000000000000 12.011 > 1 17 C 0.33333333333333 0.66666666666667 0.75000000000000 12.011 > 1 18 C 0.66666666666667 0.66666666666667 0.75000000000000 12.011 > 1 19 N 0.00000000000000 0.00000000000000 0.17334348129918 14.007 > 19 20 N 0.33333333333333 0.00000000000000 0.17334348129918 14.007 > 19 21 N 0.66666666666667 0.00000000000000 0.17334348129918 14.007 > 19 22 N 0.00000000000000 0.33333333333333 0.17334348129918 14.007 > 19 23 N 0.33333333333333 0.33333333333333 0.17334348129918 14.007 > 19 24 N 0.66666666666667 0.33333333333333 0.17334348129918 14.007 > 19 25 N 0.00000000000000 0.66666666666667 0.17334348129918 14.007 > 19 26 N 0.33333333333333 0.66666666666667 0.17334348129918 14.007 > 19 27 N 0.66666666666667 0.66666666666667 0.17334348129918 14.007 > 19 28 N 0.00000000000000 0.00000000000000 0.67334348129918 14.007 > 19 29 N 0.33333333333333 0.00000000000000 0.67334348129918 14.007 > 19 30 N 0.66666666666667 0.00000000000000 0.67334348129918 14.007 > 19 31 N 0.00000000000000 0.33333333333333 0.67334348129918 14.007 > 19 32 N 0.33333333333333 0.33333333333333 0.67334348129918 14.007 > 19 33 N 0.66666666666667 0.33333333333333 0.67334348129918 14.007 > 19 34 N 0.00000000000000 0.66666666666667 0.67334348129918 14.007 > 19 35 N 0.33333333333333 0.66666666666667 0.67334348129918 14.007 > 19 36 N 0.66666666666667 0.66666666666667 0.67334348129918 14.007 > 19 37 N 0.00000000000000 0.00000000000000 0.32665651870082 14.007 > 37 38 N 0.33333333333333 0.00000000000000 0.32665651870082 14.007 > 37 39 N 0.66666666666667 0.00000000000000 0.32665651870082 14.007 > 37 40 N 0.00000000000000 0.33333333333333 0.32665651870082 14.007 > 37 41 N 0.33333333333333 0.33333333333333 0.32665651870082 14.007 > 37 42 N 0.66666666666667 0.33333333333333 0.32665651870082 14.007 > 37 43 N 0.00000000000000 0.66666666666667 0.32665651870082 14.007 > 37 44 N 0.33333333333333 0.66666666666667 0.32665651870082 14.007 > 37 45 N 0.66666666666667 0.66666666666667 0.32665651870082 14.007 > 37 46 N 0.00000000000000 0.00000000000000 0.82665651870082 14.007 > 37 47 N 0.33333333333333 0.00000000000000 0.82665651870082 14.007 > 37 48 N 0.66666666666667 0.00000000000000 0.82665651870082 14.007 > 37 49 N 0.00000000000000 0.33333333333333 0.82665651870082 14.007 > 37 50 N 0.33333333333333 0.33333333333333 0.82665651870082 14.007 > 37 51 N 0.66666666666667 0.33333333333333 0.82665651870082 14.007 > 37 52 N 0.00000000000000 0.66666666666667 0.82665651870082 14.007 > 37 53 N 0.33333333333333 0.66666666666667 0.82665651870082 14.007 > 37 54 N 0.66666666666667 0.66666666666667 0.82665651870082 14.007 > 37 55 O 0.22222222222222 0.11111111111111 0.05104599881520 15.999 > 55 56 O 0.55555555555556 0.11111111111111 0.05104599881520 15.999 > 55 57 O 0.88888888888889 0.11111111111111 0.05104599881520 15.999 > 55 58 O 0.22222222222222 0.44444444444444 0.05104599881520 15.999 > 55 59 O 0.55555555555556 0.44444444444444 0.05104599881520 15.999 > 55 60 O 0.88888888888889 0.44444444444444 0.05104599881520 15.999 > 55 61 O 0.22222222222222 0.77777777777778 0.05104599881520 15.999 > 55 62 O 0.55555555555556 0.77777777777778 0.05104599881520 15.999 > 55 63 O 0.88888888888889 0.77777777777778 0.05104599881520 15.999 > 55 64 O 0.22222222222222 0.11111111111111 0.55104599881520 15.999 > 55 65 O 0.55555555555556 0.11111111111111 0.55104599881520 15.999 > 55 66 O 0.88888888888889 0.11111111111111 0.55104599881520 15.999 > 55 67 O 0.22222222222222 0.44444444444444 0.55104599881520 15.999 > 55 68 O 0.55555555555556 0.44444444444444 0.55104599881520 15.999 > 55 69 O 0.88888888888889 0.44444444444444 0.55104599881520 15.999 > 55 70 O 0.22222222222222 0.77777777777778 0.55104599881520 15.999 > 55 71 O 0.55555555555556 0.77777777777778 0.55104599881520 15.999 > 55 72 O 0.88888888888889 0.77777777777778 0.55104599881520 15.999 > 55 73 O 0.11111111111111 0.22222222222222 0.44895400118480 15.999 > 73 74 O 0.44444444444444 0.22222222222222 0.44895400118480 15.999 > 73 75 O 0.77777777777778 0.22222222222222 0.44895400118480 15.999 > 73 76 O 0.11111111111111 0.55555555555556 0.44895400118480 15.999 > 73 77 O 0.44444444444444 0.55555555555556 0.44895400118480 15.999 > 73 78 O 0.77777777777778 0.55555555555556 0.44895400118480 15.999 > 73 79 O 0.11111111111111 0.88888888888889 0.44895400118480 15.999 > 73 80 O 0.44444444444444 0.88888888888889 0.44895400118480 15.999 > 73 81 O 0.77777777777778 0.88888888888889 0.44895400118480 15.999 > 73 82 O 0.11111111111111 0.22222222222222 0.94895400118480 15.999 > 73 83 O 0.44444444444444 0.22222222222222 0.94895400118480 15.999 > 73 84 O 0.77777777777778 0.22222222222222 0.94895400118480 15.999 > 73 85 O 0.11111111111111 0.55555555555556 0.94895400118480 15.999 > 73 86 O 0.44444444444444 0.55555555555556 0.94895400118480 15.999 > 73 87 O 0.77777777777778 0.55555555555556 0.94895400118480 15.999 > 73 88 O 0.11111111111111 0.88888888888889 0.94895400118480 15.999 > 73 89 O 0.44444444444444 0.88888888888889 0.94895400118480 15.999 > 73 90 O 0.77777777777778 0.88888888888889 0.94895400118480 15.999 > 73 91 Tm 0.11111111111111 0.22222222222222 0.08781516690961 168.934 > 91 92 Tm 0.44444444444444 0.22222222222222 0.08781516690961 168.934 > 91 93 Tm 0.77777777777778 0.22222222222222 0.08781516690961 168.934 > 91 94 Tm 0.11111111111111 0.55555555555556 0.08781516690961 168.934 > 91 95 Tm 0.44444444444444 0.55555555555556 0.08781516690961 168.934 > 91 96 Tm 0.77777777777778 0.55555555555556 0.08781516690961 168.934 > 91 97 Tm 0.11111111111111 0.88888888888889 0.08781516690961 168.934 > 91 98 Tm 0.44444444444444 0.88888888888889 0.08781516690961 168.934 > 91 99 Tm 0.77777777777778 0.88888888888889 0.08781516690961 168.934 > 91 100 Tm 0.11111111111111 0.22222222222222 0.58781516690961 168.934 > 91 101 Tm 0.44444444444444 0.22222222222222 0.58781516690961 168.934 > 91 102 Tm 0.77777777777778 0.22222222222222 0.58781516690961 168.934 > 91 103 Tm 0.11111111111111 0.55555555555556 0.58781516690961 168.934 > 91 104 Tm 0.44444444444444 0.55555555555556 0.58781516690961 168.934 > 91 105 Tm 0.77777777777778 0.55555555555556 0.58781516690961 168.934 > 91 106 Tm 0.11111111111111 0.88888888888889 0.58781516690961 168.934 > 91 107 Tm 0.44444444444444 0.88888888888889 0.58781516690961 168.934 > 91 108 Tm 0.77777777777778 0.88888888888889 0.58781516690961 168.934 > 91 109 Tm 0.22222222222222 0.11111111111111 0.41218483309039 168.934 > 109 110 Tm 0.55555555555556 0.11111111111111 0.41218483309039 168.934 > 109 111 Tm 0.88888888888889 0.11111111111111 0.41218483309039 168.934 > 109 112 Tm 0.22222222222222 0.44444444444444 0.41218483309039 168.934 > 109 113 Tm 0.55555555555556 0.44444444444444 0.41218483309039 168.934 > 109 114 Tm 0.88888888888889 0.44444444444444 0.41218483309039 168.934 > 109 115 Tm 0.22222222222222 0.77777777777778 0.41218483309039 168.934 > 109 116 Tm 0.55555555555556 0.77777777777778 0.41218483309039 168.934 > 109 117 Tm 0.88888888888889 0.77777777777778 0.41218483309039 168.934 > 109 118 Tm 0.22222222222222 0.11111111111111 0.91218483309039 168.934 > 109 119 Tm 0.55555555555556 0.11111111111111 0.91218483309039 168.934 > 109 120 Tm 0.88888888888889 0.11111111111111 0.91218483309039 168.934 > 109 121 Tm 0.22222222222222 0.44444444444444 0.91218483309039 168.934 > 109 122 Tm 0.55555555555556 0.44444444444444 0.91218483309039 168.934 > 109 123 Tm 0.88888888888889 0.44444444444444 0.91218483309039 168.934 > 109 124 Tm 0.22222222222222 0.77777777777778 0.91218483309039 168.934 > 109 125 Tm 0.55555555555556 0.77777777777778 0.91218483309039 168.934 > 109 126 Tm 0.88888888888889 0.77777777777778 0.91218483309039 168.934 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6530409 -0.0000000 0.0000000 0.0000000 3.6530409 0.0000000 0.0000000 0.0000000 5.0893776 -------------------------- Born effective charges -------------------------- 1 C -0.1382224 0.0000000 0.0000000 0.0000000 -0.1382224 0.0000000 0.0000000 0.0000000 4.9177807 2 N -1.1984116 0.0000000 0.0000000 0.0000000 -1.1984116 0.0000000 0.0000000 0.0000000 -3.7461465 3 N -1.1984116 0.0000000 0.0000000 0.0000000 -1.1984116 0.0000000 0.0000000 0.0000000 -3.7461465 4 O -2.4696146 0.0000000 0.0000000 0.0000000 -2.4696146 0.0000000 0.0000000 0.0000000 -2.7144897 5 O -2.4696146 0.0000000 0.0000000 0.0000000 -2.4696146 0.0000000 0.0000000 0.0000000 -2.7144897 6 Tm 3.7371374 -0.0000000 0.0000000 0.0000000 3.7371374 0.0000000 0.0000000 0.0000000 4.0017459 7 Tm 3.7371374 -0.0000000 0.0000000 0.0000000 3.7371374 0.0000000 0.0000000 0.0000000 4.0017459 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 16 16 6 ] 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: 0.92, Number of G-points: 285, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/162) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 5.742 ( 0.000 0.000 0.000) 0.000 5.916 ( 0.000 0.000 0.000) 0.000 5.916 ( 0.000 0.000 0.000) 0.000 6.567 ( 0.000 0.000 0.000) 0.000 6.567 ( 0.000 0.000 0.000) 0.000 7.918 ( 0.000 0.000 0.000) 0.000 13.411 ( 0.000 0.000 0.000) 0.000 13.411 ( 0.000 0.000 0.000) 0.000 13.689 ( 0.000 0.000 0.000) 0.000 14.889 ( 0.000 0.000 0.000) 0.000 15.371 ( 0.000 0.000 0.000) 0.000 15.371 ( 0.000 0.000 0.000) 0.000 18.888 ( 0.000 0.000 0.000) 0.000 18.888 ( 0.000 0.000 0.000) 0.000 39.365 ( 0.000 0.000 0.000) 0.000 64.339 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/162) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 18.022 10.405 -3.175) 21.051 0.480 ( 20.868 12.048 -4.250) 24.468 1.025 ( 44.177 25.506 2.781) 51.087 2.919 ( 3.340 1.928 0.581) 3.900 3.053 ( 14.233 8.218 0.218) 16.437 5.696 ( -3.991 -2.304 0.097) 4.609 5.927 ( 0.933 0.539 0.662) 1.265 6.582 ( 1.421 0.820 0.942) 1.892 6.590 ( 1.951 1.127 -0.865) 2.413 7.574 ( -1.249 -0.721 -3.134) 3.450 7.947 ( 2.276 1.314 3.586) 4.446 13.381 ( -2.664 -1.538 0.783) 3.174 13.488 ( -15.548 -8.977 -0.777) 17.970 14.780 ( -9.095 -5.251 1.754) 10.648 15.363 ( -0.640 -0.369 -0.585) 0.942 15.537 ( 12.671 7.316 7.988) 16.670 17.061 ( 5.436 3.138 -8.173) 10.305 18.892 ( 0.350 0.202 0.034) 0.406 19.381 ( -0.328 -0.190 -0.780) 0.867 39.359 ( -0.560 -0.323 0.000) 0.647 64.234 ( -8.989 -5.190 0.017) 10.379 ======================= Grid point 2 (3/162) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 22.658 13.082 -2.782) 26.311 0.960 ( 20.794 12.005 -3.293) 24.236 2.025 ( 42.395 24.477 1.182) 48.968 3.032 ( 6.369 3.677 0.887) 7.408 3.484 ( 22.057 12.735 0.439) 25.473 5.565 ( -7.158 -4.133 0.772) 8.302 5.959 ( 1.858 1.072 1.152) 2.435 6.639 ( 3.633 2.098 2.273) 4.771 6.654 ( 3.494 2.017 -1.541) 4.319 7.529 ( -2.740 -1.582 -4.871) 5.808 8.004 ( 2.195 1.267 5.385) 5.951 13.067 ( -19.497 -11.257 0.052) 22.514 13.284 ( -5.820 -3.360 1.268) 6.839 14.498 ( -14.734 -8.507 3.804) 17.434 15.348 ( -0.513 -0.296 -0.910) 1.085 15.872 ( 15.172 8.760 9.882) 20.114 17.216 ( 7.476 4.316 -12.379) 15.092 18.904 ( 0.652 0.377 0.052) 0.755 19.371 ( -0.463 -0.267 -1.386) 1.486 39.342 ( -0.824 -0.475 0.002) 0.951 63.940 ( -16.050 -9.266 -0.003) 18.533 ======================= Grid point 3 (4/162) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 24.386 14.079 -2.301) 28.253 1.434 ( 20.184 11.653 -2.286) 23.418 2.959 ( 38.145 22.023 -1.921) 44.087 3.206 ( 8.626 4.980 0.927) 10.004 4.025 ( 24.124 13.928 0.990) 27.873 5.380 ( -8.457 -4.883 2.587) 10.102 6.012 ( 2.672 1.542 1.359) 3.371 6.746 ( 4.370 2.523 -1.901) 5.393 6.755 ( 6.452 3.725 4.178) 8.542 7.444 ( -4.686 -2.705 -4.108) 6.793 8.030 ( -0.097 -0.056 3.859) 3.861 12.638 ( -17.122 -9.885 1.596) 19.835 13.110 ( -9.384 -5.418 1.302) 10.914 14.126 ( -17.173 -9.915 3.087) 20.069 15.347 ( 0.616 0.355 -0.846) 1.105 16.200 ( 12.876 7.434 9.840) 17.830 17.385 ( 6.980 4.030 -12.885) 15.198 18.922 ( 0.865 0.500 0.046) 1.000 19.363 ( -0.233 -0.134 -1.685) 1.706 39.324 ( -0.718 -0.414 0.009) 0.829 63.519 ( -19.945 -11.515 -0.071) 23.031 ======================= Grid point 4 (5/162) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( 18.535 10.701 -1.564) 21.460 1.940 ( 23.411 13.516 -1.819) 27.094 3.419 ( 9.637 5.564 0.862) 11.162 3.737 ( 27.792 16.046 -6.944) 32.834 4.572 ( 23.137 13.358 2.564) 26.840 5.209 ( -5.242 -3.026 5.672) 8.295 6.080 ( 3.211 1.854 1.290) 3.926 6.849 ( 4.508 2.603 -1.922) 5.549 6.934 ( 9.023 5.209 7.010) 12.558 7.310 ( -7.012 -4.048 -0.456) 8.109 8.000 ( -2.247 -1.297 -2.247) 3.432 12.295 ( -12.510 -7.223 3.441) 14.849 12.856 ( -12.380 -7.148 0.985) 14.329 13.721 ( -17.707 -10.223 0.823) 20.463 15.379 ( 2.160 1.247 -0.505) 2.545 16.453 ( 8.990 5.190 8.485) 13.407 17.532 ( 5.789 3.342 -10.913) 12.797 18.943 ( 0.957 0.552 0.022) 1.105 19.363 ( 0.320 0.185 -1.637) 1.678 39.311 ( -0.401 -0.231 0.022) 0.463 63.048 ( -20.380 -11.766 -0.161) 23.533 ======================= Grid point 5 (6/162) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 15.512 8.956 -1.126) 17.947 2.450 ( 20.717 11.961 -1.554) 23.972 3.639 ( 9.171 5.295 0.748) 10.616 4.141 ( 6.035 3.484 -9.060) 11.430 5.092 ( 22.028 12.718 5.114) 25.944 5.209 ( 6.006 3.467 5.424) 8.804 6.156 ( 3.303 1.907 1.055) 3.957 6.948 ( 3.980 2.298 -1.664) 4.888 7.119 ( -6.389 -3.689 12.452) 14.473 7.168 ( 8.095 4.674 2.304) 9.627 7.942 ( -2.542 -1.468 -11.166) 11.545 12.060 ( -8.071 -4.660 5.344) 10.743 12.554 ( -13.433 -7.756 0.578) 15.522 13.321 ( -16.745 -9.668 -1.743) 19.414 15.443 ( 3.178 1.835 -0.145) 3.673 16.614 ( 5.064 2.924 6.095) 8.446 17.653 ( 4.742 2.738 -7.582) 9.352 18.965 ( 0.907 0.524 -0.006) 1.047 19.377 ( 0.849 0.490 -1.320) 1.644 39.305 ( -0.094 -0.054 0.035) 0.114 62.604 ( -17.797 -10.275 -0.222) 20.551 ======================= Grid point 6 (7/162) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.586 ( 11.134 6.428 -0.789) 12.880 2.889 ( 17.364 10.025 -1.616) 20.115 3.831 ( 7.243 4.181 0.550) 8.381 4.092 ( -7.516 -4.339 -3.860) 9.498 5.406 ( 9.072 5.237 3.910) 11.181 5.570 ( 18.308 10.570 2.017) 21.236 6.228 ( 2.798 1.615 0.751) 3.317 6.928 ( -7.808 -4.508 7.735) 11.879 7.029 ( 2.937 1.696 -1.213) 3.602 7.399 ( 9.770 5.641 12.494) 16.834 7.890 ( -1.960 -1.131 -18.157) 18.298 11.916 ( -4.552 -2.628 6.354) 8.246 12.260 ( -11.582 -6.687 0.270) 13.377 12.965 ( -13.863 -8.004 -3.501) 16.386 15.517 ( 3.086 1.782 0.058) 3.564 16.695 ( 2.225 1.284 3.568) 4.396 17.750 ( 3.582 2.068 -4.264) 5.940 18.984 ( 0.712 0.411 -0.022) 0.822 19.399 ( 0.987 0.570 -0.878) 1.438 39.305 ( 0.069 0.040 0.039) 0.089 62.246 ( -12.995 -7.503 -0.215) 15.007 ======================= Grid point 7 (8/162) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.782 ( 5.789 3.342 -0.418) 6.698 3.250 ( 13.924 8.039 -1.734) 16.172 3.875 ( -10.390 -5.999 -0.169) 11.999 3.963 ( 4.031 2.327 0.282) 4.663 5.569 ( 4.761 2.749 1.705) 5.756 5.903 ( 10.120 5.843 0.810) 11.714 6.280 ( 1.636 0.945 0.399) 1.931 6.784 ( -4.342 -2.507 4.821) 6.956 7.081 ( 1.553 0.897 -0.639) 1.904 7.598 ( 7.214 4.165 15.601) 17.686 7.845 ( -2.149 -1.241 -19.792) 19.947 11.844 ( -1.841 -1.063 4.812) 5.261 12.044 ( -6.758 -3.902 0.095) 7.805 12.704 ( -8.269 -4.774 -3.133) 10.049 15.576 ( 1.879 1.085 0.081) 2.171 16.727 ( 0.724 0.418 1.569) 1.777 17.815 ( 1.964 1.134 -1.795) 2.892 18.997 ( 0.393 0.227 -0.018) 0.454 19.419 ( 0.645 0.372 -0.425) 0.857 39.307 ( 0.079 0.046 0.026) 0.095 62.016 ( -6.817 -3.936 -0.132) 7.873 ======================= Grid point 8 (9/162) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.849 ( 0.000 0.000 -0.000) 0.000 3.476 ( 0.000 0.000 -0.000) 0.000 3.688 ( -0.000 -0.000 0.000) 0.000 4.010 ( 0.000 0.000 -0.000) 0.000 5.623 ( 0.000 0.000 -0.000) 0.000 6.021 ( 0.000 0.000 0.000) 0.000 6.299 ( 0.000 0.000 -0.000) 0.000 6.734 ( 0.000 0.000 -0.000) 0.000 7.099 ( 0.000 0.000 0.000) 0.000 7.702 ( 0.000 0.000 -0.000) 0.000 7.803 ( 0.000 0.000 0.000) 0.000 11.824 ( 0.000 0.000 0.000) 0.000 11.964 ( 0.000 0.000 0.000) 0.000 12.605 ( 0.000 0.000 -0.000) 0.000 15.598 ( 0.000 0.000 -0.000) 0.000 16.734 ( 0.000 0.000 0.000) 0.000 17.838 ( 0.000 0.000 0.000) 0.000 19.001 ( 0.000 0.000 0.000) 0.000 19.427 ( 0.000 0.000 -0.000) 0.000 39.308 ( 0.000 0.000 -0.000) 0.000 61.937 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/162) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 12.494 21.641 0.000) 24.989 0.858 ( 12.643 21.899 0.000) 25.286 1.752 ( 24.502 42.438 0.000) 49.003 3.011 ( 3.734 6.468 0.000) 7.469 3.337 ( 11.464 19.857 0.000) 22.929 5.607 ( -3.714 -6.433 0.000) 7.429 5.949 ( 0.988 1.712 0.000) 1.977 6.617 ( 1.615 2.798 0.000) 3.231 6.636 ( 1.942 3.364 0.000) 3.885 7.544 ( -1.336 -2.314 0.000) 2.672 7.988 ( 1.377 2.385 0.000) 2.754 13.186 ( -11.127 -19.273 0.000) 22.254 13.323 ( -2.663 -4.613 0.000) 5.327 14.580 ( -8.131 -14.084 0.000) 16.263 15.321 ( -0.921 -1.595 0.000) 1.841 15.820 ( 9.915 17.174 0.000) 19.831 17.161 ( 3.708 6.422 0.000) 7.415 18.901 ( 0.365 0.632 0.000) 0.729 19.374 ( -0.289 -0.501 0.000) 0.578 39.347 ( -0.458 -0.794 0.000) 0.916 64.035 ( -8.333 -14.434 0.000) 16.667 ======================= Grid point 19 (11/162) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 18.666 20.551 -1.289) 27.793 1.309 ( 14.349 21.057 -1.434) 25.521 2.620 ( 30.760 33.273 -0.326) 45.314 3.167 ( 5.199 9.296 0.487) 10.662 3.803 ( 18.859 18.858 0.407) 26.673 5.449 ( -6.284 -7.225 0.960) 9.623 5.994 ( 1.771 2.405 0.710) 3.069 6.700 ( 3.980 4.271 1.156) 5.951 6.720 ( 3.271 4.450 -0.276) 5.529 7.480 ( -2.932 -3.358 -2.602) 5.161 8.023 ( 0.654 0.278 2.678) 2.771 12.779 ( -13.927 -16.481 0.546) 21.584 13.194 ( -6.338 -5.793 0.718) 8.616 14.250 ( -12.184 -15.626 1.957) 19.911 15.309 ( 1.482 -1.923 -0.437) 2.467 16.158 ( 8.558 17.330 5.774) 20.172 17.299 ( 5.996 3.646 -7.482) 10.258 18.917 ( 0.593 0.907 0.027) 1.084 19.363 ( -0.261 -0.482 -0.874) 1.032 39.330 ( -0.600 -0.707 0.003) 0.927 63.678 ( -14.337 -16.555 -0.023) 21.900 ======================= Grid point 20 (12/162) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 20.411 18.322 -1.472) 27.468 1.763 ( 13.973 20.332 -1.252) 24.703 3.353 ( 9.657 10.865 0.584) 14.548 3.451 ( 25.376 24.447 -3.652) 35.425 4.329 ( 21.026 16.170 1.455) 26.565 5.267 ( -6.213 -5.982 3.245) 9.215 6.057 ( 2.351 2.940 0.999) 3.895 6.817 ( 3.622 4.854 -1.324) 6.199 6.855 ( 6.691 6.045 4.220) 9.956 7.373 ( -5.040 -4.383 -1.774) 6.911 8.009 ( -1.069 -2.250 0.618) 2.566 12.408 ( -11.783 -12.602 2.001) 17.368 12.987 ( -10.269 -6.937 0.842) 12.421 13.865 ( -13.921 -15.619 1.364) 20.967 15.335 ( 2.970 -0.576 -0.458) 3.060 16.442 ( 5.095 15.205 7.745) 17.808 17.432 ( 7.027 0.491 -9.829) 12.093 18.939 ( 0.668 1.177 0.026) 1.354 19.358 ( 0.159 -0.277 -1.266) 1.305 39.314 ( -0.440 -0.483 0.012) 0.654 63.235 ( -17.147 -16.514 -0.094) 23.806 ======================= Grid point 21 (13/162) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 11.936 18.795 -0.894) 22.283 2.232 ( 19.650 15.443 -1.348) 25.029 3.580 ( 6.813 9.751 0.856) 11.926 4.034 ( 14.980 13.107 -8.717) 21.730 4.840 ( 21.289 13.229 4.037) 25.388 5.169 ( 0.614 -0.275 5.482) 5.523 6.131 ( 2.612 3.165 0.991) 4.221 6.922 ( 2.882 4.445 -1.495) 5.504 7.057 ( 8.740 6.732 9.056) 14.273 7.220 ( -7.051 -4.412 0.528) 8.334 7.953 ( -1.678 -3.397 -6.241) 7.301 12.129 ( -7.957 -9.169 3.844) 12.734 12.710 ( -12.973 -7.499 0.621) 14.997 13.468 ( -14.228 -14.691 -0.565) 20.459 15.399 ( 3.864 1.446 -0.192) 4.131 16.631 ( 1.322 11.491 6.933) 13.485 17.552 ( 7.410 -1.355 -8.557) 11.401 18.962 ( 0.578 1.396 0.008) 1.511 19.365 ( 0.775 -0.041 -1.244) 1.467 39.305 ( -0.155 -0.272 0.025) 0.314 62.781 ( -16.755 -14.583 -0.171) 22.213 ======================= Grid point 22 (14/162) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( 8.232 16.432 -0.619) 18.389 2.694 ( 17.611 12.206 -1.321) 21.468 3.775 ( 5.613 6.980 0.808) 8.993 4.186 ( -3.712 2.612 -6.693) 8.087 5.287 ( 11.366 5.204 8.416) 15.070 5.339 ( 18.544 10.455 -0.586) 21.297 6.206 ( 2.410 2.942 0.839) 3.895 6.963 ( -2.535 -3.630 3.003) 5.350 7.075 ( -3.540 3.069 4.078) 6.212 7.294 ( 9.359 6.742 8.231) 14.170 7.896 ( -1.048 -2.857 -14.156) 14.480 11.946 ( -4.323 -6.583 5.462) 9.584 12.408 ( -13.045 -6.861 0.336) 14.743 13.093 ( -12.913 -12.976 -2.556) 18.484 15.489 ( 3.527 3.349 0.056) 4.864 16.723 ( -1.080 7.133 4.610) 8.561 17.661 ( 6.882 -1.823 -5.561) 9.034 18.985 ( 0.328 1.518 -0.010) 1.553 19.382 ( 1.210 0.001 -0.963) 1.547 39.303 ( 0.082 -0.170 0.035) 0.192 62.385 ( -13.705 -11.321 -0.204) 17.778 ======================= Grid point 23 (15/162) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( 3.524 13.181 -0.414) 13.650 3.081 ( 14.898 9.020 -1.402) 17.472 3.868 ( 0.327 -2.931 0.472) 2.987 4.105 ( -7.706 8.361 -2.039) 11.552 5.491 ( 7.584 3.186 2.593) 8.625 5.736 ( 15.318 5.872 1.202) 16.449 6.268 ( 1.675 2.288 0.602) 2.899 6.821 ( -4.867 -5.515 5.868) 9.410 7.109 ( -0.594 5.655 -0.074) 5.686 7.508 ( 8.228 4.996 12.805) 16.019 7.858 ( -0.944 -1.816 -18.401) 18.515 11.842 ( -1.353 -4.516 5.541) 7.275 12.147 ( -9.893 -4.700 0.119) 10.954 12.781 ( -9.176 -10.203 -3.350) 14.125 15.577 ( 1.766 4.505 0.136) 4.841 16.750 ( -1.599 3.645 2.375) 4.635 17.748 ( 5.284 -2.086 -2.789) 6.329 19.003 ( -0.050 1.509 -0.016) 1.510 19.403 ( 1.208 -0.227 -0.580) 1.359 39.304 ( 0.192 -0.178 0.032) 0.264 62.095 ( -8.749 -7.350 -0.165) 11.428 ======================= Grid point 24 (16/162) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.916 ( -1.816 9.690 -0.154) 9.860 3.378 ( 10.680 4.154 -1.141) 11.516 3.739 ( -6.406 -5.314 0.638) 8.348 4.114 ( -4.994 11.145 -0.223) 12.215 5.599 ( 2.915 0.311 0.830) 3.047 5.957 ( 6.732 -0.345 0.324) 6.749 6.306 ( 0.348 1.434 0.240) 1.495 6.724 ( -1.026 -3.283 2.305) 4.140 7.142 ( -1.785 4.794 -0.109) 5.116 7.661 ( 4.832 1.599 11.232) 12.331 7.821 ( -1.693 -0.729 -13.565) 13.690 11.802 ( 0.714 -2.934 2.553) 3.954 11.993 ( -3.989 -1.236 -0.001) 4.176 12.595 ( -2.312 -6.010 -1.685) 6.656 15.631 ( -0.883 4.421 0.064) 4.508 16.752 ( -1.160 1.897 0.712) 2.335 17.797 ( 3.106 -2.848 -0.815) 4.292 19.013 ( -0.496 1.365 -0.008) 1.453 19.417 ( 0.781 -0.618 -0.190) 1.014 39.305 ( 0.184 -0.236 0.013) 0.299 61.943 ( -2.608 -3.216 -0.063) 4.141 ======================= Grid point 35 (17/162) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 13.617 23.585 0.000) 27.233 1.755 ( 13.273 22.989 0.000) 26.546 3.274 ( 15.669 27.139 0.000) 31.338 3.401 ( 10.232 17.723 0.000) 20.464 4.217 ( 12.669 21.944 0.000) 25.339 5.292 ( -4.573 -7.920 0.000) 9.145 6.052 ( 1.931 3.344 0.000) 3.861 6.816 ( 4.191 7.259 0.000) 8.382 6.823 ( 3.306 5.727 0.000) 6.613 7.395 ( -2.987 -5.173 0.000) 5.974 8.005 ( -1.258 -2.179 0.000) 2.516 12.447 ( -9.300 -16.108 0.000) 18.600 13.046 ( -5.304 -9.187 0.000) 10.608 13.904 ( -10.700 -18.533 0.000) 21.400 15.299 ( 0.608 1.053 0.000) 1.216 16.496 ( 8.995 15.581 0.000) 17.991 17.358 ( 1.408 2.439 0.000) 2.816 18.939 ( 0.755 1.307 0.000) 1.509 19.355 ( -0.177 -0.307 0.000) 0.355 39.316 ( -0.369 -0.638 0.000) 0.737 63.302 ( -11.883 -20.582 0.000) 23.766 ======================= Grid point 36 (18/162) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 15.587 19.687 -0.541) 25.117 2.204 ( 11.609 22.940 -0.272) 25.712 3.571 ( 6.468 10.550 0.409) 12.381 3.936 ( 16.086 22.793 -3.757) 28.150 4.656 ( 15.756 16.315 1.792) 22.752 5.168 ( -1.949 -2.963 2.123) 4.133 6.124 ( 2.249 3.655 0.416) 4.312 6.932 ( 2.347 5.971 -1.242) 6.535 6.991 ( 6.982 7.675 3.894) 11.082 7.276 ( -4.601 -5.027 -0.112) 6.816 7.943 ( -1.850 -4.116 -1.772) 4.848 12.156 ( -7.715 -12.129 1.390) 14.442 12.827 ( -9.303 -9.176 0.273) 13.069 13.526 ( -11.678 -17.965 -0.012) 21.427 15.351 ( 3.297 2.553 -0.084) 4.171 16.754 ( 2.473 15.186 4.393) 16.001 17.407 ( 4.916 -2.855 -5.137) 7.662 18.968 ( 0.746 1.719 0.008) 1.874 19.353 ( 0.304 -0.171 -0.525) 0.630 39.305 ( -0.227 -0.406 0.009) 0.465 62.881 ( -13.641 -18.422 -0.064) 22.923 ======================= Grid point 37 (19/162) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.542 ( 15.304 15.374 -0.791) 21.707 2.600 ( 8.027 22.075 -0.036) 23.490 3.757 ( 4.732 6.439 0.541) 8.009 4.269 ( 2.240 11.544 -6.807) 13.588 5.082 ( 17.525 10.303 6.338) 21.295 5.221 ( 6.942 5.883 0.742) 9.130 6.199 ( 2.189 3.361 0.587) 4.054 6.980 ( -2.044 -1.055 0.814) 2.440 7.153 ( -0.998 3.061 9.949) 10.457 7.220 ( 6.117 6.234 -2.267) 9.024 7.876 ( -0.832 -3.867 -7.694) 8.651 11.943 ( -4.744 -9.063 3.117) 10.694 12.554 ( -11.755 -8.253 0.239) 14.365 13.152 ( -11.297 -16.707 -1.203) 20.204 15.458 ( 4.536 4.656 0.068) 6.500 16.872 ( -4.281 11.989 5.079) 13.706 17.485 ( 8.749 -5.116 -5.839) 11.697 18.998 ( 0.470 2.117 0.007) 2.168 19.362 ( 0.878 -0.257 -0.656) 1.125 39.300 ( -0.021 -0.292 0.021) 0.294 62.484 ( -12.627 -14.810 -0.124) 19.462 ======================= Grid point 38 (20/162) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.889 ( 5.751 15.977 -1.176) 17.021 2.944 ( 11.074 15.107 0.482) 18.738 3.837 ( 1.059 -1.471 0.244) 1.829 4.332 ( -5.838 12.739 -3.925) 14.552 5.379 ( 9.456 4.009 4.297) 11.134 5.520 ( 15.983 7.185 0.376) 17.528 6.263 ( 1.801 2.492 0.609) 3.135 6.853 ( -5.624 -6.188 4.803) 9.643 7.191 ( -0.912 7.215 1.791) 7.490 7.421 ( 7.933 5.703 6.758) 11.880 7.842 ( 0.265 -2.220 -13.139) 13.328 11.811 ( -1.674 -6.517 4.313) 7.992 12.278 ( -11.106 -6.225 0.092) 12.732 12.815 ( -9.146 -14.620 -2.361) 17.406 15.588 ( 3.625 6.605 0.195) 7.537 16.869 ( -6.138 7.033 3.047) 9.820 17.591 ( 8.712 -4.822 -3.551) 10.572 19.025 ( -0.037 2.397 0.003) 2.398 19.376 ( 1.242 -0.631 -0.525) 1.489 39.298 ( 0.146 -0.307 0.026) 0.341 62.165 ( -9.392 -10.474 -0.137) 14.069 ======================= Grid point 39 (21/162) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.082 ( -1.413 15.344 -0.662) 15.423 3.247 ( 10.070 7.766 0.153) 12.718 3.774 ( -3.471 -4.839 0.140) 5.957 4.365 ( -7.206 16.077 -1.370) 17.672 5.532 ( 5.376 1.037 1.527) 5.684 5.801 ( 10.999 0.684 0.549) 11.034 6.309 ( 1.094 1.546 0.460) 1.948 6.716 ( -3.033 -5.027 3.461) 6.816 7.238 ( -2.103 6.914 0.565) 7.249 7.586 ( 5.922 2.612 8.679) 10.827 7.831 ( -0.165 -0.748 -12.959) 12.982 11.751 ( 0.727 -4.184 3.590) 5.560 12.070 ( -7.054 -3.146 -0.075) 7.725 12.564 ( -4.173 -11.357 -2.205) 12.298 15.698 ( 0.546 7.445 0.160) 7.467 16.826 ( -4.548 3.933 1.272) 6.146 17.674 ( 6.374 -5.108 -1.500) 8.304 19.043 ( -0.676 2.463 -0.000) 2.554 19.389 ( 1.238 -1.139 -0.278) 1.705 39.298 ( 0.233 -0.379 0.018) 0.446 61.960 ( -4.575 -6.085 -0.089) 7.614 ======================= Grid point 40 (22/162) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.146 ( -7.304 12.651 0.000) 14.608 3.398 ( 0.998 -1.729 0.000) 1.996 3.691 ( -0.173 0.299 -0.000) 0.345 4.386 ( -9.001 15.590 0.000) 18.002 5.584 ( 1.025 -1.775 -0.000) 2.050 5.900 ( 2.925 -5.066 0.000) 5.850 6.327 ( -0.341 0.591 0.000) 0.683 6.663 ( 1.549 -2.683 -0.000) 3.099 7.254 ( -3.524 6.105 0.000) 7.049 7.656 ( 0.905 -1.568 0.000) 1.810 7.822 ( -0.252 0.436 -0.000) 0.503 11.740 ( 1.718 -2.975 -0.000) 3.436 11.990 ( -0.434 0.751 -0.000) 0.868 12.468 ( 3.859 -6.684 0.000) 7.718 15.742 ( -3.606 6.246 -0.000) 7.213 16.805 ( -2.133 3.694 -0.000) 4.266 17.705 ( 3.639 -6.304 0.000) 7.279 19.049 ( -1.305 2.261 -0.000) 2.611 19.395 ( 0.888 -1.539 0.000) 1.777 39.298 ( 0.245 -0.424 0.000) 0.490 61.890 ( 1.250 -2.165 0.000) 2.500 ======================= Grid point 53 (23/162) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( 10.877 18.839 0.000) 21.754 2.650 ( 12.297 21.299 0.000) 24.594 3.744 ( 3.563 6.171 0.000) 7.125 4.317 ( 8.414 14.574 0.000) 16.828 4.968 ( 8.606 14.906 0.000) 17.211 5.192 ( 3.432 5.945 0.000) 6.865 6.196 ( 1.983 3.435 0.000) 3.967 6.997 ( -0.892 -1.544 0.000) 1.783 7.162 ( 5.272 9.132 0.000) 10.544 7.212 ( 0.303 0.524 0.000) 0.605 7.861 ( -2.035 -3.525 0.000) 4.070 11.938 ( -5.526 -9.572 0.000) 11.053 12.620 ( -6.624 -11.473 0.000) 13.248 13.163 ( -10.469 -18.133 0.000) 20.938 15.439 ( 3.529 6.113 0.000) 7.058 17.018 ( 5.895 10.211 0.000) 11.791 17.337 ( -1.766 -3.060 0.000) 3.533 19.005 ( 1.150 1.992 0.000) 2.300 19.352 ( 0.020 0.035 0.000) 0.041 39.298 ( -0.163 -0.283 0.000) 0.326 62.520 ( -10.009 -17.336 0.000) 20.018 ======================= Grid point 54 (24/162) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.835 ( 10.567 13.786 -0.454) 17.375 3.037 ( 7.602 21.220 0.481) 22.546 3.803 ( 0.669 -1.457 -0.110) 1.607 4.526 ( 0.595 13.902 -2.742) 14.183 5.249 ( 10.353 7.242 3.597) 13.137 5.381 ( 8.686 8.678 -0.646) 12.295 6.257 ( 1.614 2.350 0.260) 2.863 6.884 ( -5.130 -6.929 1.907) 8.830 7.271 ( 0.453 7.418 2.726) 7.915 7.351 ( 6.914 6.096 0.305) 9.222 7.816 ( -0.029 -1.841 -4.862) 5.199 11.782 ( -2.928 -6.748 1.617) 7.531 12.381 ( -8.735 -8.944 0.040) 12.502 12.814 ( -9.357 -16.934 -0.827) 19.365 15.585 ( 4.854 7.961 0.099) 9.325 17.088 ( -8.902 9.272 3.483) 13.316 17.362 ( 10.484 -6.744 -3.721) 13.010 19.045 ( 0.742 2.547 0.009) 2.653 19.354 ( 0.466 -0.537 -0.218) 0.743 39.294 ( -0.036 -0.300 0.010) 0.302 62.205 ( -8.636 -12.813 -0.053) 15.452 ======================= Grid point 55 (25/162) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.118 ( 8.726 9.450 -1.338) 12.932 3.317 ( 0.935 18.850 1.972) 18.976 3.762 ( -0.804 -4.801 -0.656) 4.912 4.645 ( -4.544 17.218 -2.152) 17.937 5.444 ( 6.621 2.509 2.265) 7.434 5.618 ( 10.771 2.561 0.160) 11.072 6.300 ( 1.382 1.298 0.375) 1.933 6.726 ( -4.567 -6.568 2.644) 8.426 7.341 ( -1.253 7.550 1.472) 7.793 7.514 ( 6.027 3.599 3.560) 7.871 7.815 ( 0.865 -0.663 -7.918) 7.992 11.704 ( -0.097 -3.683 2.532) 4.470 12.160 ( -7.905 -5.590 -0.072) 9.682 12.517 ( -5.917 -15.025 -1.472) 16.215 15.747 ( 3.420 8.941 0.162) 9.574 16.991 ( -8.970 5.047 1.662) 10.426 17.481 ( 9.322 -6.016 -1.881) 11.253 19.079 ( -0.096 3.006 0.014) 3.007 19.357 ( 0.907 -1.361 -0.210) 1.649 39.291 ( 0.099 -0.383 0.013) 0.395 61.976 ( -5.501 -8.228 -0.063) 9.898 ======================= Grid point 56 (26/162) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.322 ( 5.215 6.898 -2.653) 9.045 3.418 ( -5.929 9.315 3.538) 11.595 3.715 ( -1.298 0.166 -0.851) 1.561 4.710 ( -8.284 17.767 -0.768) 19.619 5.535 ( 2.960 -0.718 0.668) 3.118 5.768 ( 6.772 -3.883 0.191) 7.808 6.330 ( 0.677 0.765 0.209) 1.043 6.618 ( -0.722 -4.855 1.137) 5.039 7.376 ( -2.969 6.847 0.492) 7.479 7.618 ( 2.936 0.910 2.781) 4.145 7.820 ( 0.477 -0.813 -4.621) 4.716 11.694 ( 1.033 -1.176 1.464) 2.144 12.018 ( -3.450 -2.084 -0.171) 4.035 12.334 ( 0.825 -11.515 -0.848) 11.575 15.858 ( -0.992 8.014 0.079) 8.076 16.910 ( -5.390 4.680 0.467) 7.154 17.549 ( 6.248 -7.313 -0.552) 9.634 19.099 ( -1.168 3.083 0.007) 3.297 19.358 ( 1.193 -2.001 -0.082) 2.331 39.290 ( 0.210 -0.436 0.006) 0.484 61.857 ( -1.087 -4.203 -0.027) 4.341 ======================= Grid point 70 (27/162) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.086 ( 6.554 11.351 0.000) 13.107 3.422 ( 9.625 16.671 0.000) 19.250 3.733 ( -2.704 -4.684 0.000) 5.409 4.792 ( 6.938 12.017 0.000) 13.876 5.383 ( 3.476 6.020 0.000) 6.952 5.531 ( 3.497 6.056 0.000) 6.993 6.293 ( 0.859 1.488 0.000) 1.718 6.734 ( -4.442 -7.694 0.000) 8.884 7.411 ( 3.368 5.834 0.000) 6.737 7.460 ( 3.055 5.292 0.000) 6.111 7.801 ( -0.009 -0.015 0.000) 0.017 11.686 ( -1.518 -2.630 0.000) 3.037 12.206 ( -4.790 -8.297 0.000) 9.581 12.488 ( -8.849 -15.327 0.000) 17.698 15.761 ( 5.264 9.117 0.000) 10.528 17.180 ( -2.180 -3.777 0.000) 4.361 17.285 ( 1.712 2.966 0.000) 3.425 19.097 ( 1.473 2.552 0.000) 2.947 19.340 ( -0.491 -0.850 0.000) 0.981 39.288 ( -0.154 -0.266 0.000) 0.307 61.983 ( -5.345 -9.258 0.000) 10.691 ======================= Grid point 71 (28/162) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.286 ( 5.624 7.413 -0.646) 9.327 3.597 ( -5.616 2.582 2.655) 6.727 3.719 ( 4.833 6.547 -1.947) 8.368 4.981 ( -1.534 15.832 -0.918) 15.933 5.478 ( 3.258 0.989 1.002) 3.550 5.622 ( 4.795 -2.170 -0.070) 5.264 6.324 ( 1.111 1.419 0.122) 1.806 6.593 ( -3.065 -6.612 0.642) 7.316 7.487 ( -1.557 6.978 0.520) 7.168 7.570 ( 4.612 2.246 1.270) 5.285 7.798 ( 0.181 -1.568 -2.571) 3.017 11.678 ( 1.049 1.324 0.896) 1.912 12.061 ( -4.654 -4.130 -0.127) 6.224 12.225 ( -3.701 -14.051 -0.513) 14.539 15.924 ( 2.812 8.197 0.052) 8.666 17.073 ( -7.431 3.421 0.595) 8.202 17.360 ( 6.706 -5.880 -0.650) 8.943 19.142 ( 0.244 3.252 0.011) 3.261 19.322 ( 0.211 -2.088 -0.050) 2.099 39.284 ( 0.000 -0.325 0.003) 0.325 61.842 ( -2.577 -5.169 -0.015) 5.776 ======================= Grid point 72 (29/162) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.400 ( -1.062 1.839 0.000) 2.124 3.520 ( -0.888 1.538 -0.000) 1.775 3.807 ( -3.931 6.810 -0.000) 7.863 5.048 ( -8.860 15.345 -0.000) 17.719 5.511 ( 0.797 -1.380 -0.000) 1.594 5.653 ( 4.191 -7.260 0.000) 8.383 6.348 ( -0.677 1.173 0.000) 1.355 6.524 ( 2.474 -4.285 -0.000) 4.948 7.507 ( -3.544 6.138 0.000) 7.087 7.631 ( -0.193 0.333 -0.000) 0.385 7.785 ( 1.541 -2.669 0.000) 3.082 11.710 ( -1.499 2.596 -0.000) 2.998 11.986 ( 0.668 -1.157 -0.000) 1.336 12.118 ( 5.519 -9.559 0.000) 11.037 15.994 ( -2.935 5.083 -0.000) 5.870 17.022 ( -3.822 6.620 -0.000) 7.644 17.389 ( 4.927 -8.534 0.000) 9.854 19.162 ( -1.792 3.104 -0.000) 3.584 19.312 ( 1.441 -2.496 0.000) 2.883 39.282 ( 0.167 -0.290 0.000) 0.335 61.794 ( 1.219 -2.111 0.000) 2.438 ======================= Grid point 88 (30/162) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.415 ( 3.156 5.466 0.000) 6.312 3.532 ( -2.622 -4.541 0.000) 5.244 3.886 ( 3.024 5.238 0.000) 6.048 5.246 ( 5.421 9.390 0.000) 10.843 5.489 ( 0.207 0.358 0.000) 0.414 5.543 ( -2.759 -4.778 0.000) 5.517 6.367 ( 1.679 2.908 0.000) 3.358 6.472 ( -2.956 -5.119 0.000) 5.911 7.594 ( 0.901 1.560 0.000) 1.801 7.624 ( 2.830 4.902 0.000) 5.660 7.743 ( -2.130 -3.689 0.000) 4.259 11.757 ( 3.465 6.001 0.000) 6.930 11.971 ( -5.882 -10.189 0.000) 11.765 12.005 ( -1.062 -1.839 0.000) 2.124 16.046 ( 1.983 3.435 0.000) 3.967 17.135 ( 1.574 2.726 0.000) 3.147 17.256 ( -2.339 -4.051 0.000) 4.677 19.205 ( 1.608 2.785 0.000) 3.216 19.276 ( -1.365 -2.364 0.000) 2.730 39.279 ( -0.074 -0.128 0.000) 0.148 61.773 ( -1.012 -1.753 0.000) 2.024 ======================= Grid point 271 (31/162) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 153 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( 0.000 -0.000 10.735) 10.735 0.243 ( 0.000 0.000 10.735) 10.735 1.244 ( -0.000 0.000 58.885) 58.885 2.865 ( 0.000 0.000 -1.315) 1.315 2.865 ( 0.000 0.000 -1.315) 1.315 5.496 ( -0.000 0.000 -22.818) 22.818 5.912 ( 0.000 -0.000 -0.323) 0.323 5.912 ( 0.000 0.000 -0.323) 0.323 6.569 ( 0.000 -0.000 0.142) 0.142 6.569 ( 0.000 0.000 0.142) 0.142 9.899 ( -0.000 -0.000 5.490) 5.490 13.419 ( 0.000 -0.000 0.686) 0.686 13.419 ( 0.000 0.000 0.686) 0.686 14.894 ( 0.000 0.000 0.442) 0.442 15.368 ( 0.000 -0.000 -0.265) 0.265 15.368 ( 0.000 0.000 -0.265) 0.265 16.905 ( -0.000 -0.000 0.761) 0.761 18.888 ( 0.000 -0.000 -0.002) 0.002 18.888 ( 0.000 0.000 -0.002) 0.002 39.366 ( -0.000 0.000 0.054) 0.054 67.053 ( 0.000 -0.000 0.198) 0.198 ======================= Grid point 272 (32/162) ======================= q-point: ( 0.06 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 19.434 11.221 4.689) 22.926 0.866 ( 22.795 13.161 15.873) 30.738 1.401 ( 19.342 11.167 39.646) 45.504 2.914 ( 3.642 2.103 -1.061) 4.337 3.053 ( 15.593 9.002 0.018) 18.005 5.461 ( -2.858 -1.650 -21.748) 21.997 5.934 ( 1.307 0.754 -0.084) 1.511 6.215 ( 13.615 7.861 -20.063) 25.489 6.578 ( 1.488 0.859 -0.137) 1.724 6.832 ( 21.899 12.643 -4.216) 25.636 9.226 ( -38.572 -22.270 33.222) 55.565 13.400 ( -2.315 -1.336 0.917) 2.825 13.480 ( -4.248 -2.452 0.687) 4.953 14.903 ( -12.296 -7.099 5.741) 15.315 15.351 ( -0.890 -0.514 -0.437) 1.116 15.450 ( 21.449 12.383 -9.983) 26.703 16.900 ( -1.018 -0.587 -1.702) 2.068 18.893 ( 0.372 0.215 0.016) 0.430 19.074 ( 9.677 5.587 -10.494) 15.329 39.337 ( -1.676 -0.968 -0.601) 2.027 65.887 ( -65.186 -37.635 62.155) 97.616 ======================= Grid point 273 (33/162) ======================= q-point: ( 0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 21.123 12.195 3.402) 24.627 1.210 ( 13.386 7.728 28.998) 32.860 2.115 ( 35.907 20.731 7.529) 42.140 3.031 ( 6.475 3.738 -0.975) 7.540 3.514 ( 23.259 13.428 2.662) 26.988 5.375 ( -4.263 -2.461 -18.097) 18.755 5.972 ( 2.000 1.155 -0.066) 2.310 6.436 ( 7.965 4.599 -15.929) 18.393 6.635 ( 3.296 1.903 -0.110) 3.808 7.333 ( 17.499 10.103 -3.595) 20.523 8.509 ( -23.296 -13.450 25.406) 37.001 13.196 ( -17.517 -10.113 10.026) 22.576 13.308 ( -5.850 -3.378 0.748) 6.797 14.522 ( -17.913 -10.342 -2.045) 20.786 15.334 ( -0.443 -0.256 -0.290) 0.588 16.035 ( 24.128 13.930 2.039) 27.936 16.911 ( 2.528 1.459 -10.477) 10.876 18.905 ( 0.656 0.379 0.026) 0.758 19.223 ( 3.803 2.196 -8.611) 9.666 39.307 ( -0.906 -0.523 -2.119) 2.363 64.687 ( -40.917 -23.624 50.881) 69.435 ======================= Grid point 274 (34/162) ======================= q-point: ( 0.19 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 20.306 11.724 2.946) 23.632 1.577 ( 18.275 10.551 18.853) 28.298 2.915 ( 32.381 18.695 -2.707) 37.489 3.207 ( 8.708 5.027 -0.857) 10.091 4.079 ( 25.056 14.466 4.074) 29.218 5.283 ( -3.235 -1.868 -11.208) 11.814 6.025 ( 2.598 1.500 -0.227) 3.008 6.627 ( 8.790 5.075 -12.663) 16.228 6.725 ( 4.386 2.533 0.094) 5.066 7.560 ( 1.557 0.899 11.099) 11.243 8.141 ( -8.770 -5.063 6.105) 11.824 12.771 ( -18.069 -10.432 10.050) 23.159 13.129 ( -9.665 -5.580 0.362) 11.166 14.103 ( -18.380 -10.612 -5.493) 21.922 15.338 ( 0.891 0.515 0.030) 1.029 16.484 ( 14.220 8.210 15.909) 22.863 17.027 ( 7.684 4.436 -19.302) 21.243 18.922 ( 0.844 0.487 0.013) 0.974 19.282 ( 1.780 1.028 -4.756) 5.181 39.294 ( -0.276 -0.159 -2.213) 2.235 63.875 ( -31.201 -18.014 28.394) 45.872 ======================= Grid point 275 (35/162) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 18.244 10.533 2.041) 21.165 2.023 ( 19.794 11.428 9.539) 24.767 3.423 ( 9.787 5.651 -0.556) 11.315 3.558 ( 22.410 12.939 -9.607) 27.603 4.640 ( 23.037 13.300 3.285) 26.803 5.257 ( 1.853 1.070 -0.985) 2.355 6.090 ( 3.032 1.750 -0.430) 3.527 6.830 ( 4.632 2.674 0.268) 5.355 6.834 ( 8.654 4.996 -12.368) 15.900 7.478 ( -5.397 -3.116 12.122) 13.630 8.026 ( -4.051 -2.339 4.070) 6.201 12.401 ( -13.650 -7.881 5.973) 16.855 12.869 ( -12.646 -7.301 0.088) 14.603 13.680 ( -18.240 -10.531 -4.740) 21.589 15.376 ( 2.399 1.385 0.244) 2.780 16.697 ( 5.283 3.050 13.736) 15.029 17.248 ( 10.544 6.088 -14.843) 19.198 18.943 ( 0.915 0.528 -0.028) 1.057 19.319 ( 1.573 0.908 -2.149) 2.814 39.293 ( 0.187 0.108 -1.397) 1.414 63.217 ( -26.140 -15.092 14.289) 33.395 ======================= Grid point 276 (36/162) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( 15.038 8.682 0.775) 17.382 2.465 ( 18.244 10.533 2.987) 21.278 3.646 ( 9.317 5.379 -0.119) 10.759 3.910 ( 8.005 4.622 -11.434) 14.703 5.112 ( 17.253 9.961 -0.718) 19.935 5.404 ( 11.106 6.412 9.035) 15.687 6.162 ( 3.111 1.796 -0.567) 3.637 6.932 ( 4.155 2.399 0.303) 4.807 6.974 ( 2.172 1.254 -13.164) 13.400 7.432 ( 3.055 1.764 7.809) 8.569 7.895 ( -7.279 -4.202 8.116) 11.684 12.145 ( -8.795 -5.078 2.101) 10.371 12.562 ( -13.524 -7.808 0.126) 15.616 13.274 ( -16.687 -9.634 -2.442) 19.423 15.443 ( 3.234 1.867 0.189) 3.740 16.769 ( 1.540 0.889 7.421) 7.631 17.474 ( 8.732 5.041 -7.984) 12.861 18.964 ( 0.860 0.496 -0.093) 0.997 19.357 ( 1.735 1.002 -0.458) 2.055 39.301 ( 0.418 0.242 -0.375) 0.612 62.674 ( -20.805 -12.012 6.273) 24.829 ======================= Grid point 277 (37/162) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.572 ( 10.784 6.226 -0.438) 12.460 2.853 ( 15.352 8.864 -1.813) 17.820 3.840 ( 7.284 4.206 0.279) 8.416 3.962 ( -2.277 -1.315 -6.834) 7.322 5.428 ( 10.629 6.137 -0.778) 12.298 5.716 ( 13.967 8.064 9.196) 18.565 6.229 ( 2.594 1.498 -0.643) 3.063 6.947 ( -3.219 -1.858 -7.586) 8.448 7.018 ( 3.186 1.840 0.260) 3.688 7.573 ( 4.472 2.582 -2.532) 5.751 7.739 ( -2.606 -1.505 11.546) 11.932 11.979 ( -6.062 -3.500 -0.769) 7.042 12.268 ( -11.529 -6.656 0.415) 13.319 12.930 ( -12.589 -7.268 0.584) 14.548 15.517 ( 2.985 1.723 -0.073) 3.448 16.785 ( 0.064 0.037 4.312) 4.313 17.643 ( 5.874 3.391 -5.096) 8.483 18.982 ( 0.677 0.391 -0.162) 0.799 19.396 ( 1.609 0.929 0.583) 1.947 39.310 ( 0.403 0.233 0.449) 0.646 62.267 ( -14.434 -8.334 2.030) 16.790 ======================= Grid point 278 (38/162) ======================= q-point: ( 0.44 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( 5.749 3.319 -1.217) 6.749 3.170 ( 12.018 6.939 -5.860) 15.064 3.852 ( -6.436 -3.716 -1.054) 7.506 3.972 ( 3.946 2.278 0.496) 4.583 5.607 ( 4.807 2.776 1.095) 5.658 5.980 ( 8.113 4.684 6.203) 11.235 6.276 ( 1.380 0.797 -0.739) 1.757 6.859 ( -4.004 -2.312 -0.519) 4.652 7.077 ( 1.917 1.107 0.289) 2.232 7.493 ( -5.916 -3.416 -9.261) 11.508 7.891 ( 9.922 5.729 10.184) 15.329 11.848 ( -5.468 -3.157 -3.713) 7.325 12.053 ( -6.697 -3.867 0.730) 7.768 12.719 ( -5.381 -3.106 3.985) 7.381 15.573 ( 1.734 1.001 -0.367) 2.035 16.778 ( -0.611 -0.353 2.989) 3.071 17.748 ( 3.315 1.914 -4.129) 5.630 18.994 ( 0.383 0.221 -0.211) 0.490 19.428 ( 1.071 0.618 1.167) 1.700 39.318 ( 0.222 0.128 0.929) 0.964 62.015 ( -7.323 -4.228 0.087) 8.456 ======================= Grid point 279 (39/162) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.834 ( 0.315 0.182 -1.355) 1.403 3.370 ( 2.950 1.703 -9.061) 9.680 3.725 ( -1.833 -1.059 3.181) 3.821 4.015 ( -0.206 -0.119 0.484) 0.539 5.651 ( -0.855 -0.494 1.963) 2.197 6.065 ( -1.027 -0.593 4.198) 4.362 6.289 ( -0.295 -0.170 -0.894) 0.957 6.778 ( -2.800 -1.616 2.881) 4.331 7.105 ( 0.474 0.274 0.492) 0.736 7.369 ( -5.086 -2.936 -14.573) 15.711 8.103 ( 7.981 4.608 12.217) 15.303 11.734 ( -3.983 -2.299 -6.633) 8.071 11.974 ( -0.060 -0.035 0.844) 0.847 12.687 ( 2.455 1.418 6.229) 6.844 15.592 ( -0.074 -0.043 -0.524) 0.531 16.758 ( -1.160 -0.670 2.116) 2.504 17.800 ( 1.302 0.752 -3.357) 3.678 18.999 ( 0.016 0.009 -0.221) 0.222 19.444 ( 0.305 0.176 1.463) 1.505 39.320 ( -0.021 -0.012 1.072) 1.072 61.932 ( 0.105 0.060 -0.415) 0.433 ======================= Grid point 281 (40/162) ======================= q-point: (-0.44 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.778 ( -5.155 -2.976 -0.808) 6.007 3.244 ( -11.256 -6.498 -2.548) 13.244 3.836 ( 8.849 5.109 -3.144) 10.691 3.962 ( -4.365 -2.520 0.224) 5.045 5.571 ( -6.100 -3.522 1.750) 7.257 5.933 ( -10.302 -5.948 3.291) 12.343 6.263 ( -1.926 -1.112 -1.089) 2.476 6.741 ( -0.148 -0.086 1.176) 1.189 7.098 ( -1.018 -0.588 0.879) 1.468 7.249 ( -5.356 -3.092 -15.879) 17.041 8.244 ( 4.165 2.404 15.975) 16.683 11.687 ( 0.298 0.172 -8.327) 8.334 12.050 ( 6.516 3.762 0.637) 7.551 12.815 ( 8.160 4.711 6.035) 11.189 15.570 ( -1.801 -1.040 -0.449) 2.127 16.722 ( -2.052 -1.184 1.133) 2.626 17.812 ( -0.166 -0.096 -2.001) 2.010 18.995 ( -0.364 -0.210 -0.192) 0.462 19.442 ( -0.432 -0.250 1.559) 1.637 39.317 ( -0.253 -0.146 0.904) 0.950 62.020 ( 7.493 4.326 0.218) 8.655 ======================= Grid point 282 (41/162) ======================= q-point: (-0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.599 ( -10.265 -5.927 0.352) 11.859 2.929 ( -15.622 -9.020 2.274) 18.182 3.821 ( -7.657 -4.421 -0.277) 8.846 4.045 ( 8.146 4.703 -8.495) 12.674 5.366 ( -11.741 -6.779 1.485) 13.639 5.603 ( -17.657 -10.195 3.923) 20.763 6.204 ( -3.060 -1.767 -1.297) 3.764 6.779 ( 3.191 1.843 -4.493) 5.811 7.058 ( -2.427 -1.402 1.379) 3.124 7.129 ( -4.440 -2.564 -12.426) 13.442 8.291 ( -0.080 -0.046 17.735) 17.735 11.758 ( 5.919 3.417 -7.540) 10.177 12.259 ( 11.175 6.452 0.146) 12.905 13.045 ( 11.536 6.660 3.517) 13.777 15.515 ( -2.827 -1.632 -0.131) 3.267 16.658 ( -3.683 -2.126 0.130) 4.254 17.795 ( -1.301 -0.751 -0.145) 1.509 18.982 ( -0.687 -0.397 -0.140) 0.806 19.425 ( -0.949 -0.548 1.382) 1.764 39.309 ( -0.408 -0.236 0.412) 0.626 62.274 ( 14.503 8.373 2.242) 16.896 ======================= Grid point 283 (42/162) ======================= q-point: (-0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( -14.500 -8.371 1.932) 16.854 2.535 ( -18.378 -10.611 6.665) 22.243 3.620 ( -9.560 -5.520 -0.917) 11.077 4.133 ( -3.551 -2.050 -12.096) 12.772 5.035 ( -16.656 -9.616 4.270) 19.701 5.191 ( -15.184 -8.766 1.235) 17.576 6.127 ( -3.509 -2.026 -1.474) 4.312 6.808 ( -2.847 -1.644 -12.562) 12.985 6.988 ( -3.625 -2.093 1.825) 4.566 7.132 ( 6.822 3.939 -2.618) 8.301 8.244 ( -3.967 -2.290 15.107) 15.786 11.960 ( 11.590 6.692 -3.483) 13.829 12.543 ( 12.966 7.486 -0.453) 14.979 13.333 ( 13.244 7.647 -0.721) 15.310 15.448 ( -2.794 -1.613 0.333) 3.244 16.545 ( -6.240 -3.602 -0.413) 7.217 17.750 ( -2.668 -1.540 1.415) 3.390 18.964 ( -0.896 -0.517 -0.087) 1.038 19.400 ( -1.213 -0.700 0.659) 1.548 39.299 ( -0.402 -0.232 -0.406) 0.617 62.682 ( 20.757 11.984 6.488) 24.830 ======================= Grid point 284 (43/162) ======================= q-point: (-0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( -17.424 -10.060 3.649) 20.448 2.093 ( -19.735 -11.394 12.313) 25.901 3.393 ( -9.933 -5.735 -1.522) 11.571 3.759 ( -27.754 -16.023 -7.050) 32.813 4.591 ( -21.814 -12.594 5.487) 25.779 5.053 ( 2.535 1.464 -7.978) 8.498 6.048 ( -3.285 -1.897 -1.539) 4.094 6.684 ( -6.620 -3.822 -12.861) 14.961 6.894 ( -4.439 -2.563 2.015) 5.508 7.398 ( 14.432 8.332 5.428) 17.526 8.112 ( -7.232 -4.175 7.375) 11.141 12.291 ( 17.128 9.889 3.445) 20.076 12.835 ( 12.047 6.956 -0.890) 13.940 13.649 ( 14.154 8.172 -5.809) 17.345 15.394 ( -1.819 -1.050 0.739) 2.227 16.364 ( -9.639 -5.565 -0.338) 11.136 17.665 ( -4.873 -2.814 1.724) 5.885 18.942 ( -0.958 -0.553 -0.050) 1.107 19.370 ( -1.461 -0.843 -1.044) 1.984 39.292 ( -0.166 -0.096 -1.414) 1.427 63.222 ( 26.016 15.021 14.443) 33.333 ======================= Grid point 285 (44/162) ======================= q-point: (-0.19 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -19.047 -10.997 5.198) 22.600 1.646 ( -18.540 -10.704 20.024) 29.313 2.983 ( -37.607 -21.713 -0.343) 43.427 3.174 ( -8.768 -5.062 -1.928) 10.306 4.054 ( -24.228 -13.988 4.128) 28.279 5.186 ( 7.249 4.185 -14.867) 17.062 5.980 ( -2.531 -1.461 -1.419) 3.249 6.531 ( -6.381 -3.684 -13.043) 14.980 6.788 ( -4.647 -2.683 1.832) 5.670 7.660 ( 0.027 0.015 11.842) 11.842 8.010 ( 6.350 3.666 2.642) 7.794 12.740 ( 21.363 12.334 11.331) 27.146 13.084 ( 9.398 5.426 -0.925) 10.891 13.988 ( 15.455 8.923 -9.905) 20.411 15.367 ( -0.532 -0.307 0.861) 1.057 16.096 ( -13.762 -7.945 -0.642) 15.903 17.519 ( -7.878 -4.548 0.277) 9.101 18.921 ( -0.868 -0.501 -0.033) 1.003 19.329 ( -2.290 -1.322 -4.207) 4.969 39.293 ( 0.289 0.167 -2.220) 2.245 63.878 ( 31.079 17.944 28.468) 45.807 ======================= Grid point 286 (45/162) ======================= q-point: (-0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( -19.778 -11.419 6.314) 23.695 1.260 ( -14.971 -8.644 27.082) 32.129 2.091 ( -38.455 -22.202 9.048) 45.317 2.999 ( -6.241 -3.603 -1.997) 7.478 3.505 ( -22.626 -13.063 2.723) 26.268 5.346 ( 6.163 3.558 -19.267) 20.539 5.933 ( -1.493 -0.862 -1.113) 2.052 6.392 ( -5.923 -3.420 -15.404) 16.854 6.686 ( -4.061 -2.344 1.327) 4.873 7.360 ( -20.541 -11.859 -6.211) 24.519 8.447 ( 26.761 15.450 26.333) 40.599 13.228 ( 19.258 11.119 13.775) 26.158 13.264 ( 6.239 3.602 -0.516) 7.223 14.382 ( 19.506 11.262 -7.167) 23.636 15.365 ( 0.252 0.145 0.617) 0.682 15.727 ( -18.245 -10.534 -3.655) 21.382 17.303 ( -10.790 -6.229 -2.662) 12.740 18.903 ( -0.646 -0.373 -0.026) 0.747 19.251 ( -4.851 -2.801 -8.935) 10.546 39.307 ( 0.911 0.526 -2.122) 2.368 64.687 ( 40.861 23.591 50.907) 69.409 ======================= Grid point 287 (46/162) ======================= q-point: (-0.06 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( -19.505 -11.261 7.291) 23.674 0.834 ( -27.854 -16.081 9.285) 33.476 1.381 ( -16.718 -9.652 43.719) 47.792 2.893 ( -2.918 -1.685 -1.716) 3.782 3.058 ( -15.074 -8.703 0.639) 17.417 5.457 ( 3.342 1.930 -21.899) 22.237 5.911 ( -0.430 -0.248 -0.706) 0.864 6.214 ( -12.073 -6.970 -19.041) 23.599 6.608 ( -2.657 -1.534 0.688) 3.144 6.818 ( -22.628 -13.064 -5.456) 26.692 9.217 ( 39.756 22.953 33.569) 56.870 13.374 ( 3.321 1.917 0.127) 3.837 13.513 ( 2.806 1.620 1.957) 3.786 14.879 ( 19.105 11.030 6.623) 23.033 15.299 ( -14.256 -8.231 -9.271) 18.893 15.371 ( 0.158 0.091 0.156) 0.240 17.042 ( -10.852 -6.265 -3.903) 13.124 18.892 ( -0.331 -0.191 -0.017) 0.382 19.079 ( -10.376 -5.990 -10.826) 16.148 39.337 ( 1.678 0.969 -0.601) 2.028 65.886 ( 65.192 37.639 62.166) 97.629 ======================= Grid point 289 (47/162) ======================= q-point: ( 0.06 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 8.187 24.406 4.986) 26.221 1.146 ( 6.419 14.384 28.199) 32.300 1.869 ( 21.564 34.116 13.309) 42.498 2.991 ( 4.841 5.774 -1.705) 7.726 3.361 ( 12.251 20.820 2.443) 24.280 5.391 ( -2.047 -5.213 -19.755) 20.533 5.944 ( 2.252 0.854 -0.532) 2.467 6.368 ( 5.245 6.383 -16.807) 18.727 6.642 ( 0.361 4.643 0.468) 4.681 7.219 ( 12.106 21.915 -7.300) 26.079 8.644 ( -15.053 -29.751 30.394) 45.117 13.292 ( -6.781 -11.702 4.623) 14.293 13.350 ( -5.231 -9.091 5.698) 11.936 14.568 ( -6.830 -22.789 -1.661) 23.849 15.314 ( -1.222 -0.635 -0.567) 1.489 15.770 ( 22.634 17.335 -4.031) 28.793 17.079 ( -8.560 14.030 -4.982) 17.174 18.901 ( 0.428 0.596 0.001) 0.734 19.206 ( 2.338 5.933 -9.977) 11.841 39.313 ( -0.642 -1.117 -1.837) 2.244 64.954 ( -26.495 -45.885 57.554) 78.230 ======================= Grid point 290 (48/162) ======================= q-point: ( 0.12 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 12.835 22.782 3.805) 26.424 1.443 ( 11.837 15.389 23.026) 30.119 2.625 ( 26.733 29.227 0.483) 39.612 3.157 ( 5.971 8.691 -1.355) 10.631 3.851 ( 19.693 19.769 4.147) 28.211 5.297 ( -2.349 -5.178 -14.683) 15.746 5.998 ( 2.517 1.667 -0.419) 3.048 6.533 ( 7.365 5.209 -13.311) 16.080 6.716 ( 2.021 5.652 0.331) 6.012 7.536 ( 4.949 8.139 5.398) 10.949 8.206 ( -8.875 -14.641 12.278) 21.068 12.915 ( -14.391 -17.407 11.073) 25.154 13.207 ( -5.950 -6.672 0.594) 8.959 14.209 ( -10.778 -18.895 -6.012) 22.568 15.302 ( 1.247 -1.456 -0.152) 1.923 16.304 ( 19.936 13.014 6.222) 24.607 17.083 ( -5.274 12.119 -10.302) 16.758 18.917 ( 0.617 0.876 0.013) 1.071 19.273 ( 1.047 2.472 -5.958) 6.534 39.297 ( -0.364 -0.449 -2.334) 2.404 64.140 ( -25.412 -29.278 35.423) 52.514 ======================= Grid point 291 (49/162) ======================= q-point: ( 0.19 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 13.260 20.742 3.211) 24.826 1.849 ( 15.673 16.402 13.263) 26.279 3.310 ( 21.198 18.035 -6.222) 28.519 3.373 ( 8.822 13.237 -2.060) 16.040 4.399 ( 21.538 17.150 4.602) 27.914 5.231 ( 0.285 -3.081 -6.236) 6.961 6.063 ( 2.671 2.397 -0.495) 3.623 6.724 ( 8.494 4.904 -11.122) 14.829 6.820 ( 3.024 6.452 -0.346) 7.134 7.527 ( -5.069 -4.823 12.889) 14.665 8.050 ( -1.763 -3.266 2.659) 4.565 12.515 ( -12.440 -14.655 7.569) 20.660 12.996 ( -10.150 -7.668 0.012) 12.721 13.822 ( -13.486 -16.398 -5.535) 21.941 15.331 ( 3.061 -0.260 0.119) 3.074 16.678 ( 8.475 11.029 14.146) 19.838 17.158 ( 3.695 6.708 -15.432) 17.228 18.939 ( 0.652 1.153 -0.005) 1.325 19.307 ( 0.945 1.346 -2.988) 3.411 39.291 ( 0.034 -0.063 -1.795) 1.796 63.464 ( -23.368 -22.378 19.005) 37.523 ======================= Grid point 292 (50/162) ======================= q-point: ( 0.25 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 11.055 19.698 2.041) 22.680 2.282 ( 16.432 14.101 6.056) 22.484 3.583 ( 7.260 9.557 -0.599) 12.017 3.804 ( 12.514 11.641 -11.943) 20.850 4.910 ( 19.082 13.498 2.045) 23.462 5.281 ( 7.489 1.527 4.475) 8.857 6.136 ( 2.699 2.854 -0.570) 3.969 6.887 ( 4.856 3.009 -5.868) 8.190 6.951 ( 4.005 6.198 -6.807) 10.039 7.403 ( -1.016 -4.058 8.421) 9.403 7.969 ( -5.188 -2.923 7.637) 9.684 12.210 ( -8.051 -10.917 3.289) 13.957 12.715 ( -12.835 -8.062 -0.190) 15.158 13.425 ( -14.363 -14.298 -3.321) 20.537 15.400 ( 3.948 1.650 0.247) 4.286 16.821 ( -1.724 8.524 10.081) 13.313 17.338 ( 10.503 2.474 -10.526) 15.074 18.962 ( 0.534 1.383 -0.052) 1.484 19.338 ( 1.411 0.940 -1.053) 1.996 39.295 ( 0.353 0.095 -0.835) 0.912 62.887 ( -20.265 -17.452 9.123) 28.257 ======================= Grid point 293 (51/162) ======================= q-point: ( 0.31 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( 6.997 17.419 1.091) 18.803 2.686 ( 15.318 11.449 0.547) 19.132 3.782 ( 5.846 6.308 -0.394) 8.610 3.994 ( 1.041 5.598 -9.608) 11.168 5.294 ( 12.650 8.016 -1.415) 15.042 5.527 ( 15.287 5.669 10.192) 19.228 6.209 ( 2.345 2.865 -0.557) 3.744 6.943 ( 0.321 -2.109 -6.880) 7.203 7.034 ( 0.201 5.322 -3.645) 6.454 7.470 ( 8.629 1.788 2.987) 9.305 7.819 ( -7.671 -2.805 9.716) 12.694 12.012 ( -4.453 -7.977 0.273) 9.140 12.412 ( -12.780 -7.249 -0.019) 14.693 13.056 ( -12.742 -11.885 -0.601) 17.435 15.492 ( 3.425 3.467 0.130) 4.875 16.835 ( -3.551 4.915 5.172) 7.970 17.530 ( 9.390 0.606 -5.775) 11.041 18.984 ( 0.276 1.520 -0.115) 1.549 19.373 ( 1.749 0.587 0.179) 1.853 39.304 ( 0.490 0.045 0.063) 0.496 62.425 ( -15.590 -12.630 3.622) 20.388 ======================= Grid point 294 (52/162) ======================= q-point: ( 0.38 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.780 ( 2.616 13.857 -0.052) 14.102 3.032 ( 12.661 9.093 -3.355) 15.945 3.860 ( -0.009 -3.271 -1.204) 3.485 4.041 ( -2.411 10.381 -2.864) 11.036 5.526 ( 7.830 3.501 0.345) 8.584 5.834 ( 13.012 3.648 7.171) 15.298 6.270 ( 1.454 2.410 -0.466) 2.853 6.882 ( -2.520 -4.256 -2.594) 5.585 7.089 ( 0.035 4.622 -1.598) 4.891 7.569 ( -3.338 -1.034 -5.538) 6.548 7.773 ( 7.067 3.268 10.694) 13.228 11.879 ( -3.324 -6.144 -2.092) 7.292 12.152 ( -9.584 -4.952 0.363) 10.794 12.772 ( -7.553 -8.585 2.439) 11.692 15.577 ( 1.535 4.550 -0.149) 4.804 16.813 ( -2.891 2.243 3.202) 4.863 17.668 ( 6.616 -0.744 -4.240) 7.894 19.001 ( -0.089 1.527 -0.171) 1.539 19.407 ( 1.639 0.095 0.906) 1.875 39.312 ( 0.450 -0.127 0.669) 0.816 62.104 ( -9.632 -7.791 0.870) 12.419 ======================= Grid point 295 (53/162) ======================= q-point: ( 0.44 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.905 ( -2.145 10.276 -0.742) 10.524 3.292 ( 8.350 4.900 -6.830) 11.848 3.765 ( -4.333 -3.846 1.906) 6.099 4.102 ( -3.510 10.059 -0.691) 10.676 5.633 ( 2.555 -0.125 1.603) 3.019 6.011 ( 5.590 -1.438 4.681) 7.432 6.303 ( -0.111 1.592 -0.378) 1.640 6.793 ( -2.392 -4.022 2.463) 5.288 7.121 ( -0.718 2.863 -2.233) 3.701 7.462 ( -6.579 0.492 -9.408) 11.491 7.979 ( 10.349 2.997 9.695) 14.494 11.764 ( -3.462 -4.786 -4.790) 7.605 12.001 ( -3.802 -1.388 0.652) 4.099 12.644 ( 0.560 -4.461 5.247) 6.909 15.627 ( -1.085 4.425 -0.407) 4.574 16.785 ( -2.086 0.961 2.319) 3.264 17.746 ( 4.142 -1.967 -3.630) 5.848 19.010 ( -0.511 1.394 -0.200) 1.498 19.429 ( 1.127 -0.466 1.293) 1.777 39.316 ( 0.296 -0.311 0.946) 1.039 61.940 ( -2.850 -3.180 -0.198) 4.275 ======================= Grid point 296 (54/162) ======================= q-point: (-0.50 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.910 ( -7.346 7.084 -0.657) 10.226 3.334 ( -5.178 -4.604 -5.460) 8.821 3.741 ( 4.265 1.872 1.142) 4.796 4.106 ( -6.831 9.116 -0.753) 11.416 5.614 ( -2.741 -3.094 1.852) 4.530 5.991 ( -3.504 -6.360 3.360) 8.001 6.294 ( -1.924 0.409 -0.660) 2.075 6.733 ( -0.515 -2.539 2.919) 3.903 7.120 ( -1.678 1.087 -3.333) 3.886 7.357 ( -7.079 1.608 -11.440) 13.548 8.157 ( 7.603 0.830 13.263) 15.310 11.681 ( -1.157 -2.755 -7.107) 7.710 12.000 ( 2.980 2.591 0.585) 3.992 12.695 ( 7.799 -0.744 6.301) 10.054 15.625 ( -3.438 3.000 -0.472) 4.588 16.760 ( -2.149 1.124 1.469) 2.835 17.776 ( 2.331 -3.185 -2.656) 4.758 19.011 ( -0.926 1.143 -0.193) 1.483 19.436 ( 0.435 -0.951 1.469) 1.803 39.316 ( 0.083 -0.429 0.934) 1.031 61.943 ( 4.372 0.963 -0.135) 4.479 ======================= Grid point 297 (55/162) ======================= q-point: (-0.44 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.793 ( -12.682 4.216 0.133) 13.365 3.096 ( -13.219 -7.751 0.024) 15.324 3.841 ( 2.766 -1.795 -2.197) 3.962 4.084 ( -4.900 11.004 -3.551) 12.559 5.476 ( -8.182 -5.789 1.546) 10.141 5.766 ( -12.544 -10.162 3.436) 16.506 6.250 ( -3.191 -0.278 -0.988) 3.352 6.736 ( 2.639 -0.062 -1.000) 2.823 7.082 ( -2.953 -0.718 -4.690) 5.588 7.248 ( -7.567 2.371 -8.909) 11.927 8.250 ( 3.641 -1.805 16.720) 17.207 11.688 ( 3.893 0.031 -7.804) 8.721 12.148 ( 8.793 5.824 0.209) 10.549 12.879 ( 12.398 1.727 5.014) 13.484 15.572 ( -4.640 0.805 -0.283) 4.718 16.728 ( -3.715 2.321 0.429) 4.402 17.767 ( 1.208 -4.473 -0.999) 4.740 19.001 ( -1.263 0.820 -0.155) 1.514 19.426 ( -0.201 -1.259 1.440) 1.923 39.311 ( -0.137 -0.454 0.638) 0.795 62.109 ( 11.706 4.454 1.034) 12.567 ======================= Grid point 298 (56/162) ======================= q-point: (-0.38 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( -17.538 1.652 1.442) 17.675 2.749 ( -17.234 -8.581 4.098) 19.684 3.753 ( -8.537 -2.110 -1.336) 8.895 4.158 ( 0.095 5.349 -9.944) 11.292 5.215 ( -13.959 -7.936 2.604) 16.267 5.388 ( -17.492 -10.437 3.535) 20.674 6.182 ( -4.090 -0.481 -1.232) 4.298 6.809 ( 3.118 1.311 -8.030) 8.713 7.013 ( -2.827 -1.401 -2.936) 4.310 7.161 ( -4.816 3.653 -4.012) 7.255 8.250 ( -0.244 -3.948 16.864) 17.321 11.820 ( 9.728 2.831 -5.679) 11.614 12.400 ( 12.153 7.485 -0.325) 14.276 13.142 ( 14.898 2.995 1.752) 15.297 15.490 ( -4.337 -1.289 0.081) 4.526 16.669 ( -6.944 3.750 -0.391) 7.901 17.730 ( 0.410 -5.871 0.803) 5.939 18.984 ( -1.462 0.489 -0.104) 1.545 19.406 ( -0.632 -1.383 1.040) 1.842 39.303 ( -0.284 -0.385 0.031) 0.480 62.432 ( 18.780 7.105 3.822) 20.440 ======================= Grid point 299 (57/162) ======================= q-point: (-0.31 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( -21.192 -0.515 3.020) 21.412 2.339 ( -20.081 -8.648 8.691) 23.528 3.553 ( -11.911 -1.472 -1.606) 12.108 4.032 ( -17.075 -7.951 -11.011) 21.818 4.847 ( -19.683 -8.657 6.626) 22.501 5.079 ( -6.322 -1.962 -2.992) 7.265 6.104 ( -4.334 -0.364 -1.381) 4.563 6.774 ( -6.260 -1.203 -13.123) 14.590 6.960 ( -4.258 -0.399 1.861) 4.664 7.247 ( 9.851 6.134 0.891) 11.638 8.168 ( -3.942 -4.789 12.182) 13.670 12.079 ( 15.568 5.159 -0.478) 16.408 12.694 ( 12.665 7.377 -0.749) 14.676 13.444 ( 16.196 3.573 -2.783) 16.818 15.406 ( -2.770 -2.670 0.446) 3.873 16.555 ( -11.396 4.831 -0.404) 12.384 17.660 ( -0.910 -7.493 1.641) 7.725 18.962 ( -1.494 0.209 -0.060) 1.510 19.378 ( -0.896 -1.425 -0.066) 1.684 39.294 ( -0.246 -0.235 -0.857) 0.922 62.892 ( 25.205 8.681 9.288) 28.230 ======================= Grid point 300 (58/162) ======================= q-point: (-0.25 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( -23.353 -2.139 4.473) 23.873 1.896 ( -21.108 -7.803 14.902) 26.991 3.320 ( -14.177 -3.253 -2.556) 14.768 3.454 ( -32.553 -11.541 -4.211) 34.794 4.368 ( -24.810 -8.876 5.400) 26.898 5.111 ( 5.370 3.686 -10.563) 12.409 6.030 ( -3.890 0.052 -1.340) 4.115 6.633 ( -7.943 -0.999 -12.518) 14.859 6.860 ( -5.858 -1.063 1.895) 6.248 7.535 ( 14.086 4.387 10.361) 18.028 8.034 ( -5.566 -2.569 2.828) 6.751 12.456 ( 21.168 6.337 6.710) 23.092 12.968 ( 10.970 5.919 -0.727) 12.486 13.771 ( 17.229 4.285 -7.399) 19.234 15.347 ( -0.665 -3.276 0.581) 3.393 16.367 ( -16.491 5.732 0.226) 17.460 17.540 ( -3.350 -9.631 0.613) 10.215 18.938 ( -1.360 0.031 -0.032) 1.361 19.345 ( -1.345 -1.541 -2.276) 3.060 39.291 ( 0.049 -0.042 -1.804) 1.805 63.467 ( 30.987 8.902 19.095) 37.471 ======================= Grid point 301 (59/162) ======================= q-point: (-0.19 0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( -24.559 -3.704 5.364) 25.409 1.478 ( -18.844 -5.695 22.964) 30.247 2.640 ( -41.097 -10.395 1.432) 42.416 3.140 ( -10.943 0.694 -1.892) 11.127 3.841 ( -26.648 -6.189 4.103) 27.664 5.261 ( 7.021 2.987 -16.089) 17.806 5.974 ( -2.978 0.741 -1.047) 3.243 6.493 ( -7.589 0.006 -13.500) 15.487 6.747 ( -5.484 -1.758 1.369) 5.920 7.582 ( -11.198 -4.671 4.274) 12.864 8.140 ( 18.267 6.477 12.112) 22.855 12.912 ( 24.007 4.354 12.272) 27.311 13.184 ( 8.367 3.949 0.120) 9.253 14.135 ( 19.387 6.033 -8.961) 22.193 15.317 ( 0.928 -3.193 0.298) 3.339 16.100 ( -21.903 7.424 -0.075) 23.127 17.346 ( -6.409 -12.551 -2.343) 14.286 18.917 ( -1.090 -0.016 -0.015) 1.090 19.295 ( -2.736 -1.724 -5.829) 6.666 39.297 ( 0.575 0.101 -2.337) 2.408 64.141 ( 38.012 7.284 35.450) 52.485 ======================= Grid point 306 (60/162) ======================= q-point: ( 0.12 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 9.804 20.721 10.168) 25.077 1.820 ( 11.980 22.433 9.736) 27.231 3.222 ( 13.449 27.020 -5.282) 30.641 3.377 ( 8.336 15.368 -2.093) 17.609 4.280 ( 14.019 22.527 5.580) 27.113 5.182 ( 0.210 -5.881 -9.756) 11.393 6.042 ( 2.721 2.806 -0.873) 4.005 6.648 ( 6.457 6.303 -12.061) 15.063 6.841 ( 2.495 6.546 1.243) 7.114 7.560 ( -5.374 -7.201 12.329) 15.256 8.029 ( 0.759 -1.396 1.931) 2.500 12.535 ( -9.659 -19.685 7.946) 23.323 13.042 ( -4.795 -9.936 -0.213) 11.034 13.831 ( -8.508 -18.286 -6.808) 21.287 15.301 ( 0.242 1.374 0.144) 1.403 16.544 ( 17.772 10.652 3.987) 21.100 17.307 ( -8.635 9.547 -4.351) 13.588 18.939 ( 0.778 1.288 -0.006) 1.504 19.316 ( -0.193 1.872 -3.096) 3.623 39.291 ( -0.065 -0.132 -1.935) 1.941 63.558 ( -16.613 -28.608 21.005) 39.187 ======================= Grid point 307 (61/162) ======================= q-point: ( 0.19 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( 12.618 18.359 7.300) 23.442 2.253 ( 10.787 23.063 5.136) 25.973 3.550 ( 7.692 9.831 -2.894) 12.814 3.768 ( 9.958 21.313 -10.298) 25.680 4.749 ( 16.463 17.613 5.420) 24.710 5.178 ( 4.460 -1.642 -0.859) 4.829 6.121 ( 2.744 3.311 -0.724) 4.360 6.822 ( 6.370 4.534 -11.399) 13.823 6.960 ( 3.398 7.166 0.144) 7.933 7.383 ( -3.590 -8.312 6.236) 10.994 8.018 ( -2.690 -0.195 8.039) 8.480 12.211 ( -7.321 -15.249 3.345) 17.242 12.822 ( -9.064 -9.850 -0.657) 13.402 13.485 ( -10.962 -16.835 -3.682) 20.424 15.353 ( 3.309 2.757 0.223) 4.313 16.892 ( 9.464 9.672 8.327) 15.889 17.262 ( -2.923 3.688 -8.176) 9.434 18.968 ( 0.738 1.712 -0.016) 1.864 19.332 ( 0.366 1.156 -1.270) 1.756 39.291 ( 0.164 0.052 -1.127) 1.140 63.011 ( -16.829 -22.475 11.051) 30.174 ======================= Grid point 308 (62/162) ======================= q-point: ( 0.25 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.566 ( 12.950 14.368 3.040) 19.580 2.638 ( 7.056 23.349 3.530) 24.646 3.739 ( 5.462 4.547 -2.748) 7.620 4.059 ( 3.087 14.912 -10.740) 18.634 5.167 ( 13.194 11.895 0.475) 17.771 5.324 ( 12.321 2.889 8.332) 15.152 6.200 ( 2.454 3.305 -0.492) 4.145 6.910 ( 1.390 -1.408 -9.008) 9.223 7.087 ( 1.714 7.355 -2.836) 8.066 7.340 ( 5.714 -1.612 2.517) 6.448 7.925 ( -6.721 -1.239 11.527) 13.401 11.983 ( -3.774 -11.287 0.257) 11.904 12.547 ( -11.426 -8.829 -0.792) 14.461 13.129 ( -11.418 -15.097 -0.757) 18.944 15.462 ( 4.573 4.771 0.284) 6.615 17.003 ( -6.540 9.009 6.504) 12.893 17.343 ( 10.515 -1.835 -6.755) 12.631 18.997 ( 0.432 2.134 -0.046) 2.178 19.353 ( 1.074 0.522 -0.097) 1.198 39.296 ( 0.342 -0.014 -0.296) 0.453 62.541 ( -14.557 -16.720 5.052) 22.737 ======================= Grid point 309 (63/162) ======================= q-point: ( 0.31 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.878 ( 7.323 12.188 0.074) 14.219 2.971 ( 6.182 20.298 1.858) 21.300 3.815 ( 1.961 -2.348 -2.415) 3.897 4.211 ( -1.910 15.382 -6.003) 16.622 5.423 ( 8.301 4.914 -0.107) 9.647 5.623 ( 15.198 3.785 7.896) 17.540 6.267 ( 1.839 2.681 -0.172) 3.256 6.868 ( -1.418 -5.020 -4.492) 6.885 7.158 ( -1.107 6.657 -2.943) 7.362 7.500 ( 9.747 1.373 -1.576) 9.969 7.797 ( -5.991 0.499 10.101) 11.754 11.846 ( -1.414 -8.062 -1.243) 8.279 12.273 ( -10.629 -6.668 -0.500) 12.558 12.808 ( -8.993 -12.900 1.732) 15.821 15.592 ( 3.483 6.667 0.164) 7.524 16.938 ( -7.544 4.888 2.906) 9.448 17.506 ( 9.920 -2.762 -3.850) 10.994 19.024 ( -0.092 2.440 -0.088) 2.443 19.378 ( 1.514 -0.226 0.626) 1.653 39.302 ( 0.420 -0.240 0.309) 0.574 62.184 ( -10.440 -11.176 1.837) 15.404 ======================= Grid point 310 (64/162) ======================= q-point: ( 0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.066 ( 0.337 12.615 -0.855) 12.648 3.237 ( 4.910 12.516 -1.113) 13.490 3.777 ( -1.579 -4.225 0.268) 4.519 4.310 ( -4.794 15.926 -3.199) 16.937 5.567 ( 4.971 0.735 1.163) 5.158 5.861 ( 9.946 -0.853 4.879) 11.111 6.314 ( 0.858 1.816 0.193) 2.018 6.783 ( -1.935 -5.464 1.184) 5.916 7.187 ( -2.257 5.063 -4.690) 7.261 7.576 ( -3.574 1.791 -2.781) 4.870 7.828 ( 8.395 1.855 6.503) 10.780 11.757 ( -1.580 -5.445 -2.590) 6.233 12.069 ( -6.549 -3.404 0.023) 7.381 12.588 ( -2.536 -9.897 3.956) 10.956 15.699 ( 0.269 7.475 -0.100) 7.481 16.863 ( -5.159 2.646 1.930) 6.111 17.619 ( 7.044 -3.996 -3.376) 8.774 19.042 ( -0.725 2.519 -0.121) 2.624 19.398 ( 1.522 -0.980 1.035) 2.085 39.305 ( 0.411 -0.477 0.631) 0.892 61.963 ( -5.047 -6.135 0.390) 7.954 ======================= Grid point 311 (65/162) ======================= q-point: ( 0.44 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.141 ( -6.205 12.423 -0.485) 13.895 3.351 ( -0.906 0.967 -4.094) 4.303 3.725 ( -0.381 0.315 2.967) 3.008 4.358 ( -7.728 15.151 -2.358) 17.171 5.606 ( 0.416 -2.441 1.603) 2.949 5.937 ( 2.424 -5.737 3.362) 7.077 6.327 ( -0.970 0.712 0.196) 1.219 6.710 ( -0.594 -4.135 3.562) 5.490 7.184 ( -3.032 3.549 -6.883) 8.317 7.503 ( -6.690 2.946 -4.830) 8.762 8.008 ( 9.759 -0.181 8.447) 12.908 11.677 ( -2.123 -3.529 -4.542) 6.131 11.994 ( -0.279 0.530 0.207) 0.634 12.539 ( 6.042 -6.088 5.633) 10.262 15.739 ( -3.818 6.295 -0.305) 7.368 16.820 ( -2.812 2.746 1.350) 4.156 17.672 ( 4.592 -5.444 -2.892) 7.686 19.048 ( -1.336 2.317 -0.132) 2.678 19.409 ( 1.162 -1.540 1.241) 2.294 39.306 ( 0.331 -0.608 0.719) 0.998 61.890 ( 1.197 -1.907 0.023) 2.252 ======================= Grid point 313 (66/162) ======================= q-point: (-0.50 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.096 ( -12.607 10.929 0.705) 16.700 3.226 ( -9.421 -5.484 -2.005) 11.084 3.773 ( 3.397 1.011 0.213) 3.551 4.349 ( -9.855 14.108 -2.711) 17.422 5.534 ( -4.583 -4.711 1.584) 6.761 5.829 ( -6.045 -9.371 2.933) 11.531 6.299 ( -2.438 0.099 -0.186) 2.448 6.691 ( 1.820 -1.392 1.482) 2.729 7.153 ( -4.089 2.456 -8.201) 9.487 7.409 ( -7.500 2.787 -5.150) 9.515 8.137 ( 6.599 -2.808 13.064) 14.903 11.636 ( 0.953 -1.525 -6.115) 6.374 12.069 ( 6.076 4.031 -0.133) 7.293 12.659 ( 12.289 -2.791 5.699) 13.831 15.693 ( -6.755 3.369 -0.262) 7.554 16.817 ( -2.202 4.967 0.446) 5.452 17.672 ( 2.845 -7.115 -1.636) 7.835 19.042 ( -1.806 1.862 -0.119) 2.597 19.408 ( 0.602 -1.784 1.293) 2.284 39.305 ( 0.180 -0.595 0.613) 0.873 61.966 ( 7.984 1.303 0.479) 8.104 ======================= Grid point 314 (67/162) ======================= q-point: (-0.44 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.924 ( -17.973 7.880 2.075) 19.734 2.954 ( -15.037 -5.845 1.276) 16.184 3.808 ( -0.051 -1.684 -2.439) 2.964 4.312 ( -8.637 10.695 -5.628) 14.854 5.353 ( -10.050 -5.907 2.262) 11.875 5.557 ( -13.375 -9.883 3.370) 16.968 6.248 ( -3.521 0.083 -0.558) 3.566 6.748 ( 4.644 1.374 -3.537) 5.998 7.091 ( -5.424 1.929 -7.624) 9.553 7.304 ( -7.297 2.448 -3.343) 8.391 8.178 ( 2.994 -5.180 16.114) 17.189 11.695 ( 6.462 0.758 -5.980) 8.837 12.270 ( 10.809 5.959 -0.617) 12.358 12.886 ( 15.659 -0.837 3.824) 16.141 15.586 ( -7.408 0.320 -0.026) 7.415 16.829 ( -4.288 7.885 -0.592) 8.996 17.632 ( 1.908 -9.004 0.191) 9.206 19.023 ( -2.057 1.266 -0.088) 2.417 19.395 ( 0.021 -1.734 1.111) 2.059 39.301 ( -0.015 -0.464 0.285) 0.544 62.189 ( 14.993 3.351 1.973) 15.489 ======================= Grid point 315 (68/162) ======================= q-point: (-0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( -19.130 -5.289 4.739) 20.405 2.638 ( -22.083 4.509 3.443) 22.800 3.724 ( -7.690 -1.218 -2.766) 8.262 4.221 ( -11.140 0.216 -11.111) 15.735 5.087 ( -14.974 -3.737 6.855) 16.888 5.223 ( -13.623 -5.376 0.744) 14.664 6.181 ( -4.380 0.275 -0.893) 4.479 6.835 ( 0.938 1.420 -10.690) 10.824 7.025 ( -3.778 2.452 -1.437) 4.727 7.230 ( -2.475 2.679 -1.319) 3.879 8.147 ( 0.142 -5.894 15.168) 16.274 11.874 ( 12.229 2.650 -3.167) 12.908 12.539 ( 12.972 5.793 -0.957) 14.239 13.170 ( 17.379 0.118 0.399) 17.384 15.459 ( -6.095 -1.525 0.226) 6.287 16.810 ( -8.682 9.977 -0.826) 13.251 17.562 ( 1.360 -10.742 1.367) 10.913 18.997 ( -2.065 0.680 -0.053) 2.174 19.375 ( -0.465 -1.532 0.481) 1.672 39.296 ( -0.157 -0.272 -0.315) 0.445 62.546 ( 21.782 4.061 5.173) 22.753 ======================= Grid point 316 (69/162) ======================= q-point: (-0.31 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( -21.692 -3.962 8.521) 23.640 2.260 ( -24.828 1.294 5.094) 25.379 3.539 ( -12.405 -0.339 -2.824) 12.727 3.865 ( -24.898 -7.311 -9.995) 27.807 4.722 ( -22.719 -2.954 7.217) 24.020 5.098 ( -0.535 3.045 -3.951) 5.017 6.107 ( -4.486 0.552 -1.042) 4.638 6.774 ( -7.511 1.309 -12.619) 14.743 6.963 ( -6.177 0.298 1.823) 6.447 7.345 ( 10.875 3.315 3.612) 11.929 8.076 ( -2.261 -3.913 9.498) 10.518 12.164 ( 17.649 3.327 2.050) 18.077 12.813 ( 12.714 3.754 -0.857) 13.284 13.485 ( 18.552 0.876 -3.725) 18.943 15.356 ( -3.729 -1.760 0.316) 4.136 16.719 ( -13.803 10.461 0.828) 17.339 17.461 ( -0.258 -11.815 0.088) 11.819 18.967 ( -1.861 0.239 -0.025) 1.876 19.349 ( -0.894 -1.333 -0.872) 1.826 39.291 ( -0.122 -0.087 -1.134) 1.144 63.013 ( 27.861 3.125 11.113) 30.158 ======================= Grid point 324 (70/162) ======================= q-point: ( 0.19 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( 8.977 17.403 4.634) 20.123 2.701 ( 12.566 21.241 4.620) 25.108 3.708 ( 3.392 5.547 -3.892) 7.578 4.165 ( 4.423 17.734 -11.464) 21.575 5.083 ( 11.744 14.930 7.627) 20.470 5.194 ( 5.833 4.441 1.068) 7.408 6.190 ( 2.571 3.431 -0.564) 4.324 6.870 ( 1.751 -0.968 -10.929) 11.110 7.086 ( 5.772 4.905 -0.398) 7.585 7.266 ( 1.185 -1.391 -0.185) 1.837 8.030 ( -5.719 1.223 13.413) 14.633 11.929 ( -3.950 -12.560 -0.972) 13.202 12.604 ( -6.583 -11.799 -1.259) 13.570 13.159 ( -10.242 -15.806 -0.335) 18.837 15.442 ( 3.598 6.086 0.293) 7.076 17.031 ( 13.878 3.486 1.080) 14.350 17.327 ( -10.641 3.662 -0.825) 11.283 19.005 ( 1.165 1.990 -0.013) 2.306 19.352 ( -0.226 0.824 -0.004) 0.855 39.293 ( 0.068 0.081 -0.447) 0.460 62.586 ( -11.529 -19.743 5.670) 23.555 ======================= Grid point 325 (71/162) ======================= q-point: ( 0.25 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.841 ( 8.607 13.018 1.054) 15.642 3.100 ( 8.084 22.186 5.233) 24.186 3.762 ( 0.980 -1.557 -3.953) 4.360 4.388 ( 1.349 17.245 -8.280) 19.177 5.355 ( 6.067 5.745 1.200) 8.441 5.414 ( 13.346 6.966 7.044) 16.621 6.260 ( 2.008 2.589 0.083) 3.278 6.833 ( -0.764 -5.651 -6.062) 8.323 7.233 ( 2.207 6.864 -2.404) 7.600 7.346 ( 7.743 1.960 -3.153) 8.587 7.922 ( -7.246 0.792 12.652) 14.601 11.781 ( -1.063 -8.508 -1.868) 8.775 12.364 ( -8.462 -9.336 -1.430) 12.681 12.829 ( -9.805 -14.902 2.176) 17.970 15.590 ( 4.938 7.917 0.312) 9.336 17.160 ( -11.172 5.974 2.353) 12.885 17.280 ( 12.166 -3.638 -3.067) 13.064 19.045 ( 0.734 2.580 -0.001) 2.682 19.357 ( 0.421 -0.107 0.510) 0.670 39.294 ( 0.151 -0.168 0.052) 0.232 62.234 ( -9.560 -13.828 2.524) 17.000 ======================= Grid point 326 (72/162) ======================= q-point: ( 0.31 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.084 ( 6.561 9.317 -1.709) 11.523 3.400 ( 0.669 20.934 5.551) 21.667 3.736 ( 0.752 -4.803 -1.755) 5.169 4.554 ( -2.709 18.115 -5.619) 19.159 5.493 ( 4.909 2.218 1.440) 5.576 5.669 ( 11.335 0.543 4.505) 12.210 6.311 ( 1.444 1.720 0.735) 2.363 6.752 ( -1.416 -6.385 -0.816) 6.591 7.290 ( -2.459 6.584 -4.265) 8.220 7.532 ( 9.547 1.855 -2.304) 9.994 7.820 ( -4.864 1.173 7.355) 8.895 11.715 ( 0.470 -4.490 -1.500) 4.757 12.147 ( -7.305 -5.926 -1.073) 9.468 12.543 ( -6.123 -13.591 3.629) 15.342 15.751 ( 3.325 8.908 0.216) 9.511 17.020 ( -9.251 3.310 0.880) 9.865 17.431 ( 9.384 -4.539 -2.438) 10.706 19.079 ( -0.139 3.076 0.001) 3.079 19.363 ( 1.014 -1.199 0.804) 1.764 39.295 ( 0.239 -0.446 0.309) 0.593 61.987 ( -5.991 -8.446 1.006) 10.404 ======================= Grid point 327 (73/162) ======================= q-point: ( 0.38 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.252 ( 3.428 6.971 -3.653) 8.585 3.489 ( -7.422 8.429 2.633) 11.535 3.740 ( 0.781 3.265 3.517) 4.862 4.653 ( -6.647 17.883 -4.241) 19.544 5.560 ( 2.247 -1.280 1.374) 2.929 5.803 ( 6.543 -5.000 2.963) 8.752 6.341 ( 0.232 1.107 1.063) 1.552 6.670 ( -0.549 -5.770 2.846) 6.457 7.294 ( -4.074 5.819 -6.850) 9.868 7.624 ( -2.836 2.439 0.781) 3.822 7.839 ( 7.618 -0.850 2.563) 8.082 11.684 ( -1.363 -1.403 -1.770) 2.638 12.014 ( -2.825 -2.168 -0.415) 3.585 12.379 ( 2.146 -10.938 4.542) 12.036 15.859 ( -1.224 8.047 0.023) 8.140 16.923 ( -5.618 3.632 0.680) 6.725 17.513 ( 6.626 -6.494 -2.633) 9.644 19.099 ( -1.230 3.168 -0.003) 3.399 19.368 ( 1.383 -2.014 0.964) 2.626 39.294 ( 0.320 -0.604 0.393) 0.788 61.862 ( -1.294 -4.042 0.461) 4.269 ======================= Grid point 328 (74/162) ======================= q-point: (-0.56 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.309 ( -3.985 -0.029 -3.946) 5.608 3.400 ( -8.772 8.289 1.854) 12.211 3.772 ( -1.731 3.605 4.547) 6.055 4.678 ( -10.170 15.970 -3.665) 19.285 5.544 ( -1.430 -3.464 1.367) 3.989 5.792 ( -0.014 -8.368 2.323) 8.684 6.335 ( -1.637 0.310 0.953) 1.919 6.638 ( 2.102 -2.859 2.769) 4.501 7.270 ( -4.991 5.320 -8.516) 11.213 7.551 ( -6.447 1.220 -1.580) 6.749 7.975 ( 8.522 -2.890 6.997) 11.399 11.636 ( -2.350 -0.436 -3.091) 3.907 12.016 ( 3.327 1.444 -0.591) 3.675 12.408 ( 10.924 -6.730 5.387) 13.916 15.856 ( -6.606 5.012 -0.062) 8.292 16.906 ( -1.985 6.082 0.142) 6.399 17.533 ( 4.254 -8.313 -1.998) 9.550 19.099 ( -2.141 2.630 -0.008) 3.391 19.371 ( 1.337 -2.165 1.040) 2.749 39.294 ( 0.343 -0.581 0.387) 0.778 61.863 ( 4.244 -0.891 0.488) 4.364 ======================= Grid point 329 (75/162) ======================= q-point: (-0.50 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.131 ( -11.574 -3.765 -0.222) 12.173 3.320 ( -14.949 10.792 1.937) 18.539 3.770 ( 1.034 -1.590 0.463) 1.952 4.617 ( -12.626 11.034 -4.615) 17.392 5.444 ( -5.905 -3.512 2.117) 7.189 5.645 ( -7.032 -8.117 2.460) 11.017 6.300 ( -2.451 0.042 0.599) 2.524 6.683 ( 4.274 0.636 -0.640) 4.369 7.227 ( -6.084 5.071 -8.450) 11.582 7.442 ( -6.768 0.093 -2.571) 7.241 8.053 ( 5.141 -5.286 12.138) 14.202 11.627 ( 1.823 0.712 -4.195) 4.629 12.147 ( 8.666 3.341 -1.186) 9.363 12.593 ( 15.570 -3.438 5.023) 16.717 15.745 ( -9.478 1.730 0.049) 9.635 16.962 ( -1.036 9.295 -0.908) 9.397 17.497 ( 2.348 -10.251 -0.407) 10.524 19.079 ( -2.590 1.648 -0.010) 3.070 19.370 ( 0.841 -1.729 1.000) 2.167 39.294 ( 0.252 -0.412 0.297) 0.568 61.989 ( 10.390 0.880 1.068) 10.481 ======================= Grid point 330 (76/162) ======================= q-point: (-0.44 0.19 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.860 ( -15.744 -2.912 1.953) 16.130 3.079 ( -21.918 5.749 4.107) 23.028 3.769 ( 0.030 -1.911 -3.334) 3.843 4.454 ( -14.042 2.089 -8.161) 16.375 5.286 ( -9.876 0.603 5.367) 11.256 5.406 ( -12.605 -4.682 2.216) 13.628 6.252 ( -3.361 0.290 -0.033) 3.374 6.787 ( 5.388 2.306 -5.685) 8.165 7.163 ( -6.983 5.119 -5.766) 10.403 7.326 ( -6.066 -0.375 -2.178) 6.456 8.057 ( 2.652 -6.652 14.774) 16.418 11.724 ( 7.649 2.226 -3.699) 8.783 12.363 ( 12.213 2.781 -1.460) 12.610 12.857 ( 17.612 -1.720 2.951) 17.940 15.587 ( -9.275 -0.013 0.214) 9.277 17.032 ( -3.899 11.898 -1.772) 12.646 17.416 ( 1.660 -12.353 1.310) 12.533 19.045 ( -2.596 0.673 -0.010) 2.681 19.365 ( 0.111 -1.110 0.713) 1.324 39.294 ( 0.066 -0.182 0.043) 0.199 62.236 ( 16.788 1.190 2.576) 17.026 ======================= Grid point 341 (77/162) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.081 ( 5.107 11.046 -0.382) 12.176 3.485 ( 12.654 14.471 5.472) 19.987 3.715 ( -3.722 -1.313 -1.454) 4.206 4.712 ( 5.354 14.432 -6.669) 16.776 5.436 ( 5.015 3.246 3.648) 6.999 5.551 ( 3.404 5.778 2.197) 7.057 6.303 ( 1.427 1.893 1.057) 2.596 6.711 ( -1.271 -6.099 -1.704) 6.459 7.343 ( 7.491 3.856 -4.894) 9.743 7.416 ( 2.232 5.171 -3.907) 6.854 7.937 ( -7.092 0.007 10.447) 12.627 11.661 ( 0.979 -3.238 -2.264) 4.071 12.184 ( -4.842 -8.394 -1.850) 9.865 12.540 ( -9.639 -13.884 4.418) 17.469 15.764 ( 5.409 9.021 0.266) 10.522 17.149 ( 3.374 -5.030 -2.362) 6.501 17.298 ( -4.330 3.848 0.874) 5.858 19.097 ( 1.519 2.585 0.066) 2.999 19.349 ( -0.649 -0.710 0.769) 1.231 39.290 ( -0.132 -0.252 0.171) 0.332 61.998 ( -5.656 -9.677 1.287) 11.283 ======================= Grid point 342 (78/162) ======================= q-point: ( 0.31 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.255 ( 4.037 7.863 -2.026) 9.068 3.616 ( -3.197 -4.559 -1.149) 5.686 3.789 ( 3.983 14.822 8.601) 17.594 4.907 ( -1.061 16.692 -5.773) 17.694 5.517 ( 2.240 0.316 2.048) 3.051 5.639 ( 5.455 -3.449 1.796) 6.699 6.344 ( 1.128 1.933 1.906) 2.939 6.622 ( -1.429 -6.451 1.744) 6.834 7.425 ( -2.867 7.030 -4.785) 8.974 7.568 ( 9.481 1.614 -2.102) 9.845 7.819 ( -5.222 -1.797 3.815) 6.712 11.684 ( 1.874 1.597 -0.279) 2.478 12.043 ( -3.838 -4.314 -1.595) 5.991 12.271 ( -4.646 -13.490 4.495) 14.958 15.928 ( 2.794 8.183 0.268) 8.650 17.074 ( -6.778 2.305 -0.542) 7.179 17.333 ( 5.898 -5.055 -1.685) 7.949 19.144 ( 0.236 3.341 0.143) 3.352 19.330 ( 0.220 -2.109 0.755) 2.251 39.286 ( 0.033 -0.428 0.155) 0.457 61.851 ( -2.729 -5.156 0.821) 5.891 ======================= Grid point 343 (79/162) ======================= q-point: ( 0.38 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.362 ( -0.220 3.947 -3.006) 4.966 3.521 ( -2.399 -1.369 -0.124) 2.765 3.909 ( -4.280 9.123 9.262) 13.687 4.996 ( -7.694 15.557 -4.896) 18.033 5.525 ( -0.003 -2.003 1.143) 2.306 5.669 ( 4.472 -7.892 1.422) 9.181 6.368 ( -1.114 1.761 2.068) 2.936 6.561 ( 1.980 -4.780 3.107) 6.035 7.425 ( -5.175 7.375 -6.435) 11.071 7.649 ( -4.021 -0.619 1.629) 4.383 7.796 ( 8.031 -3.078 0.007) 8.600 11.707 ( -3.639 3.459 0.058) 5.021 11.983 ( 0.689 -0.885 -0.866) 1.417 12.162 ( 6.980 -10.251 4.178) 13.087 15.996 ( -3.069 5.178 0.219) 6.023 17.016 ( -3.988 5.829 -0.489) 7.079 17.366 ( 5.301 -7.966 -1.968) 9.769 19.164 ( -1.873 3.209 0.172) 3.719 19.321 ( 1.578 -2.611 0.762) 3.145 39.284 ( 0.234 -0.413 0.127) 0.492 61.802 ( 1.154 -1.965 0.733) 2.394 ======================= Grid point 345 (80/162) ======================= q-point: (-0.56 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.277 ( -8.555 -1.694 -1.429) 8.837 3.553 ( 0.554 5.854 -1.469) 6.061 3.828 ( -10.149 0.904 8.200) 13.079 4.936 ( -12.886 7.534 -5.163) 15.795 5.490 ( -2.122 -0.831 1.889) 2.960 5.638 ( -0.169 -5.632 1.405) 5.807 6.341 ( -2.437 0.264 1.915) 3.110 6.604 ( 5.184 -0.374 1.644) 5.451 7.397 ( -6.380 7.194 -6.825) 11.792 7.535 ( -5.652 -2.797 -1.987) 6.611 7.902 ( 6.761 -4.192 5.960) 9.940 11.654 ( -3.510 1.741 -1.151) 4.083 12.043 ( 5.600 1.049 -1.724) 5.953 12.290 ( 14.646 -4.310 5.130) 16.105 15.926 ( -8.585 1.828 0.210) 8.780 17.053 ( 0.032 7.681 -1.144) 7.766 17.356 ( 2.914 -8.462 -1.020) 9.007 19.143 ( -3.017 1.487 0.133) 3.366 19.332 ( 1.820 -1.385 0.802) 2.424 39.285 ( 0.347 -0.233 0.152) 0.445 61.852 ( 5.863 -0.260 0.836) 5.928 ======================= Grid point 359 (81/162) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.394 ( 2.607 5.839 -1.771) 6.635 3.515 ( -1.760 -4.837 -1.416) 5.338 4.007 ( 3.165 5.858 10.923) 12.793 5.185 ( 4.714 9.485 -5.888) 12.119 5.509 ( 1.346 -0.940 1.685) 2.352 5.551 ( -3.480 -4.034 0.706) 5.374 6.397 ( 1.860 3.256 2.785) 4.670 6.504 ( -2.609 -4.954 2.884) 6.298 7.569 ( 1.987 6.168 -4.450) 7.861 7.594 ( 4.864 1.944 -0.879) 5.311 7.740 ( -5.857 -5.947 0.033) 8.347 11.775 ( 4.745 6.928 1.733) 8.574 11.982 ( -1.159 -1.709 -1.990) 2.868 12.020 ( -6.712 -10.819 4.149) 13.391 16.050 ( 2.025 3.468 0.350) 4.032 17.121 ( 1.900 2.425 -1.228) 3.316 17.239 ( -2.776 -3.905 -1.478) 5.014 19.208 ( 1.680 2.881 0.320) 3.350 19.282 ( -1.450 -2.461 0.585) 2.916 39.279 ( -0.100 -0.175 0.014) 0.202 61.782 ( -1.001 -1.725 0.865) 2.175 ======================= Grid point 542 (82/162) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 0.000 -0.000 6.382) 6.382 0.425 ( 0.000 0.000 6.382) 6.382 2.399 ( -0.000 0.000 50.775) 50.775 2.835 ( 0.000 -0.000 -1.367) 1.367 2.835 ( 0.000 -0.000 -1.367) 1.367 4.872 ( -0.000 0.000 -34.671) 34.671 5.905 ( 0.000 -0.000 -0.316) 0.316 5.905 ( 0.000 0.000 -0.316) 0.316 6.572 ( -0.000 -0.000 0.138) 0.138 6.572 ( 0.000 0.000 0.138) 0.138 10.018 ( 0.000 0.000 4.912) 4.912 13.435 ( 0.000 0.000 0.689) 0.689 13.435 ( -0.000 0.000 0.689) 0.689 14.904 ( 0.000 0.000 0.452) 0.452 15.362 ( 0.000 -0.000 -0.269) 0.269 15.362 ( 0.000 0.000 -0.269) 0.269 16.922 ( -0.000 0.000 0.757) 0.757 18.888 ( 0.000 -0.000 -0.002) 0.002 18.888 ( 0.000 -0.000 -0.002) 0.002 39.367 ( -0.000 0.000 0.054) 0.054 67.057 ( -0.000 0.000 0.198) 0.198 ======================= Grid point 543 (83/162) ======================= q-point: ( 0.06 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 17.294 9.985 7.238) 21.241 1.023 ( 33.308 19.230 3.190) 38.593 2.293 ( -4.316 -2.492 36.717) 37.054 2.882 ( 3.542 2.045 -1.735) 4.442 3.113 ( 19.921 11.502 8.767) 24.617 4.867 ( -0.165 -0.095 -33.004) 33.005 5.924 ( 1.128 0.651 -0.739) 1.498 5.990 ( 6.640 3.834 -4.938) 9.120 6.585 ( 1.778 1.026 0.723) 2.176 6.810 ( 18.653 10.769 -0.127) 21.539 9.621 ( -29.292 -16.912 10.174) 35.320 13.412 ( -2.634 -1.521 0.124) 3.044 13.515 ( 2.724 1.573 2.251) 3.868 14.981 ( -16.056 -9.270 2.193) 18.670 15.275 ( 17.179 9.918 -6.648) 20.921 15.348 ( -0.645 -0.373 0.158) 0.762 16.921 ( -0.852 -0.492 2.135) 2.351 18.893 ( 0.375 0.216 -0.017) 0.433 18.966 ( 5.678 3.278 -2.093) 6.883 39.334 ( -2.427 -1.401 0.083) 2.803 66.549 ( -39.487 -22.798 13.508) 47.555 ======================= Grid point 544 (84/162) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 20.389 11.772 6.326) 24.378 1.709 ( 22.953 13.252 14.959) 30.434 2.343 ( 11.316 6.533 13.615) 18.871 2.997 ( 6.449 3.723 -2.004) 7.711 3.638 ( 24.567 14.184 10.687) 30.314 4.880 ( 1.740 1.005 -27.523) 27.596 5.957 ( 1.732 1.000 -1.209) 2.337 6.168 ( 8.496 4.905 -8.820) 13.192 6.650 ( 3.708 2.141 1.421) 4.511 7.319 ( 22.883 13.212 0.411) 26.426 8.888 ( -31.504 -18.189 11.417) 38.128 13.310 ( -6.305 -3.640 -0.533) 7.300 13.424 ( -11.231 -6.484 11.351) 17.234 14.406 ( -26.086 -15.061 -8.711) 31.356 15.338 ( -0.103 -0.060 0.636) 0.647 15.928 ( 31.203 18.015 -8.838) 37.098 16.897 ( -0.730 -0.421 6.096) 6.154 18.905 ( 0.653 0.377 -0.026) 0.754 19.099 ( 5.328 3.076 -3.345) 7.003 39.280 ( -1.834 -1.059 -0.525) 2.182 65.489 ( -48.415 -27.953 24.205) 60.920 ======================= Grid point 545 (85/162) ======================= q-point: ( 0.19 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 19.300 11.143 5.195) 22.884 2.058 ( 10.898 6.292 25.418) 28.363 2.806 ( 24.518 14.156 -9.019) 29.713 3.176 ( 8.930 5.156 -1.944) 10.493 4.205 ( 23.928 13.815 8.556) 28.924 4.966 ( 6.100 3.522 -18.084) 19.407 6.004 ( 2.377 1.372 -1.546) 3.150 6.374 ( 9.225 5.326 -9.945) 14.573 6.749 ( 4.684 2.704 1.952) 5.750 7.764 ( 12.903 7.450 7.267) 16.577 8.249 ( -21.630 -12.488 3.479) 25.217 13.021 ( -21.943 -12.669 13.596) 28.755 13.122 ( -9.950 -5.744 -0.940) 11.527 13.900 ( -17.765 -10.256 -13.650) 24.640 15.348 ( 1.075 0.621 0.879) 1.521 16.563 ( 21.790 12.581 -13.694) 28.646 16.909 ( 2.966 1.713 13.757) 14.177 18.922 ( 0.825 0.477 -0.033) 0.954 19.206 ( 4.011 2.316 -2.207) 5.130 39.257 ( -0.199 -0.115 -1.100) 1.124 64.423 ( -43.238 -24.964 20.198) 53.858 ======================= Grid point 546 (86/162) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 16.840 9.723 3.651) 19.785 2.310 ( 11.438 6.603 17.208) 21.692 3.331 ( 19.772 11.416 -12.400) 25.981 3.400 ( 10.250 5.918 -1.526) 11.933 4.710 ( 19.494 11.255 3.944) 22.853 5.178 ( 12.449 7.188 -6.430) 15.748 6.066 ( 2.949 1.703 -1.654) 3.786 6.578 ( 8.011 4.625 -10.476) 13.976 6.858 ( 4.664 2.693 2.121) 5.788 7.652 ( -14.499 -8.371 3.236) 17.052 8.150 ( 5.214 3.010 7.236) 9.413 12.516 ( -20.177 -11.649 4.516) 23.732 12.860 ( -12.572 -7.258 -0.891) 14.544 13.544 ( -14.044 -8.109 -7.372) 17.814 15.388 ( 2.288 1.321 0.745) 2.745 16.808 ( 2.348 1.356 -9.176) 9.569 17.140 ( 14.239 8.221 10.555) 19.538 18.942 ( 0.875 0.505 -0.050) 1.011 19.289 ( 3.319 1.916 -0.524) 3.868 39.267 ( 0.932 0.538 -0.905) 1.405 63.519 ( -35.023 -20.221 12.260) 42.259 ======================= Grid point 547 (87/162) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( 13.545 7.820 1.923) 15.758 2.580 ( 11.686 6.747 8.037) 15.706 3.635 ( 9.860 5.693 -0.899) 11.421 3.686 ( 10.847 6.262 -9.997) 16.025 5.106 ( 15.264 8.813 0.565) 17.635 5.513 ( 15.567 8.988 1.063) 18.007 6.137 ( 3.157 1.823 -1.556) 3.963 6.714 ( 3.300 1.905 -10.082) 10.778 6.958 ( 3.946 2.278 1.900) 4.937 7.424 ( -4.183 -2.415 -6.171) 7.836 8.194 ( -1.714 -0.990 16.454) 16.572 12.129 ( -13.309 -7.684 -3.557) 15.775 12.559 ( -13.148 -7.591 -0.450) 15.188 13.238 ( -12.467 -7.198 -0.667) 14.411 15.449 ( 2.906 1.678 0.333) 3.372 16.830 ( 0.350 0.202 -2.824) 2.853 17.418 ( 9.515 5.493 3.844) 11.640 18.962 ( 0.802 0.463 -0.087) 0.930 19.360 ( 2.832 1.635 0.730) 3.351 39.294 ( 1.267 0.732 -0.222) 1.480 62.814 ( -26.172 -15.111 5.958) 30.803 ======================= Grid point 548 (88/162) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( 9.574 5.527 0.346) 11.060 2.836 ( 10.360 5.981 0.945) 12.000 3.838 ( 2.747 1.586 -5.152) 6.050 3.840 ( 7.726 4.461 -0.266) 8.926 5.416 ( 11.377 6.569 -0.047) 13.137 5.854 ( 13.388 7.730 3.074) 15.762 6.206 ( 2.686 1.551 -1.339) 3.378 6.745 ( 0.328 0.190 -8.372) 8.381 7.037 ( 2.893 1.671 1.418) 3.630 7.423 ( 1.920 1.109 -10.652) 10.881 8.106 ( -4.359 -2.517 19.395) 20.037 11.891 ( -7.925 -4.575 -7.043) 11.548 12.274 ( -11.070 -6.391 0.147) 12.783 12.981 ( -9.456 -5.460 3.716) 11.534 15.514 ( 2.625 1.515 -0.131) 3.034 16.834 ( -0.009 -0.005 -0.292) 0.292 17.585 ( 5.268 3.041 0.323) 6.091 18.978 ( 0.618 0.357 -0.140) 0.727 19.418 ( 2.157 1.245 1.347) 2.831 39.321 ( 1.024 0.591 0.471) 1.273 62.314 ( -17.244 -9.956 2.121) 20.024 ======================= Grid point 549 (89/162) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.741 ( 5.084 2.935 -0.800) 5.925 3.047 ( 7.679 4.434 -4.544) 9.964 3.840 ( -1.790 -1.034 -0.469) 2.120 3.980 ( 4.182 2.415 0.214) 4.834 5.616 ( 5.788 3.342 0.189) 6.686 6.103 ( 7.597 4.386 4.164) 9.710 6.255 ( 1.447 0.835 -1.089) 1.994 6.753 ( 0.414 0.239 -6.410) 6.427 7.090 ( 1.714 0.990 0.878) 2.165 7.408 ( -4.408 -2.545 -3.753) 6.324 8.080 ( 3.302 1.906 9.917) 10.625 11.739 ( -5.691 -3.286 -6.072) 8.948 12.069 ( -6.391 -3.690 0.640) 7.408 12.822 ( -4.034 -2.329 5.050) 6.871 15.563 ( 1.508 0.871 -0.452) 1.799 16.829 ( -0.483 -0.279 1.355) 1.465 17.675 ( 2.747 1.586 -2.160) 3.838 18.989 ( 0.345 0.199 -0.192) 0.443 19.458 ( 1.265 0.730 1.489) 2.086 39.339 ( 0.526 0.304 0.925) 1.106 62.018 ( -8.477 -4.894 0.188) 9.790 ======================= Grid point 550 (90/162) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.803 ( 0.310 0.179 -1.345) 1.392 3.170 ( 2.427 1.401 -8.461) 8.913 3.793 ( -1.431 -0.826 2.772) 3.227 4.026 ( -0.201 -0.116 0.469) 0.523 5.680 ( -0.182 -0.105 0.761) 0.790 6.174 ( -1.827 -1.055 5.248) 5.656 6.269 ( -0.278 -0.161 -0.861) 0.919 6.764 ( 0.480 0.277 -4.437) 4.472 7.115 ( 0.457 0.264 0.456) 0.698 7.245 ( -8.503 -4.909 2.405) 10.109 8.235 ( 8.823 5.094 1.109) 10.248 11.624 ( -4.059 -2.343 -3.290) 5.726 11.993 ( -0.059 -0.034 0.849) 0.852 12.801 ( 2.153 1.243 4.021) 4.728 15.580 ( -0.075 -0.043 -0.530) 0.537 16.809 ( -1.296 -0.748 2.361) 2.796 17.721 ( 1.456 0.841 -3.518) 3.899 18.994 ( 0.016 0.009 -0.221) 0.222 19.476 ( 0.293 0.169 1.371) 1.412 39.345 ( -0.021 -0.012 1.085) 1.085 61.922 ( 0.105 0.060 -0.430) 0.447 ======================= Grid point 552 (91/162) ======================= q-point: (-0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.755 ( -4.491 -2.593 -1.218) 5.327 3.139 ( -5.067 -2.926 -6.805) 8.974 3.798 ( 1.685 0.973 0.034) 1.946 3.970 ( -4.601 -2.656 0.496) 5.336 5.610 ( -5.901 -3.407 1.338) 6.944 6.027 ( -10.369 -5.986 5.350) 13.114 6.242 ( -1.959 -1.131 -0.693) 2.365 6.766 ( -0.640 -0.370 -2.518) 2.624 7.062 ( -6.568 -3.792 1.783) 7.790 7.111 ( -0.848 -0.490 0.241) 1.008 8.431 ( 7.227 4.172 1.150) 8.423 11.573 ( 0.267 0.154 -1.623) 1.652 12.066 ( 6.210 3.585 0.735) 7.208 12.907 ( 6.596 3.808 2.286) 7.952 15.561 ( -1.575 -0.910 -0.370) 1.856 16.767 ( -2.388 -1.379 2.873) 3.982 17.745 ( 0.638 0.368 -3.904) 3.973 18.990 ( -0.326 -0.188 -0.211) 0.432 19.472 ( -0.652 -0.376 1.065) 1.304 39.338 ( -0.556 -0.321 0.951) 1.147 62.023 ( 8.646 4.992 0.056) 9.984 ======================= Grid point 553 (92/162) ======================= q-point: (-0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.598 ( -9.038 -5.218 -0.443) 10.446 2.960 ( -9.946 -5.742 -0.330) 11.489 3.821 ( -8.123 -4.690 0.285) 9.384 3.835 ( 0.430 0.248 -8.631) 8.645 5.414 ( -10.843 -6.260 1.697) 12.635 5.715 ( -16.431 -9.486 6.426) 20.031 6.183 ( -3.117 -1.800 -0.593) 3.648 6.724 ( -3.069 -1.772 -3.392) 4.905 6.984 ( 0.763 0.441 1.732) 1.943 7.076 ( -2.167 -1.251 0.210) 2.512 8.535 ( 1.306 0.754 4.273) 4.531 11.661 ( 7.704 4.448 -0.814) 8.933 12.265 ( 10.713 6.185 0.417) 12.378 13.087 ( 8.751 5.053 0.282) 10.109 15.513 ( -2.466 -1.424 -0.074) 2.848 16.697 ( -3.760 -2.171 3.373) 5.498 17.748 ( -0.536 -0.310 -4.041) 4.088 18.979 ( -0.628 -0.362 -0.162) 0.743 19.446 ( -1.545 -0.892 0.472) 1.845 39.320 ( -1.028 -0.594 0.510) 1.292 62.321 ( 17.311 9.994 1.906) 20.079 ======================= Grid point 554 (93/162) ======================= q-point: (-0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( -12.980 -7.494 0.799) 15.009 2.700 ( -12.343 -7.126 7.614) 16.158 3.608 ( -10.147 -5.859 -0.153) 11.718 3.768 ( -7.353 -4.245 -18.272) 20.148 5.137 ( -12.163 -7.022 1.691) 14.146 5.285 ( -20.545 -11.862 8.502) 25.201 6.105 ( -3.521 -2.033 -0.509) 4.098 6.624 ( -5.542 -3.200 -5.284) 8.300 7.011 ( -3.447 -1.990 0.245) 3.988 7.127 ( 11.791 6.807 3.098) 13.963 8.478 ( -6.278 -3.624 6.056) 9.445 11.939 ( 16.561 9.562 1.729) 19.201 12.539 ( 12.592 7.270 0.129) 14.541 13.297 ( 9.280 5.358 -2.394) 10.980 15.454 ( -2.470 -1.426 0.188) 2.858 16.589 ( -5.740 -3.314 4.340) 7.923 17.712 ( -2.772 -1.600 -4.815) 5.782 18.962 ( -0.838 -0.484 -0.093) 0.972 19.401 ( -2.446 -1.412 -0.578) 2.883 39.293 ( -1.250 -0.722 -0.187) 1.455 62.821 ( 26.122 15.082 5.737) 30.704 ======================= Grid point 555 (94/162) ======================= q-point: (-0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( -16.021 -9.250 2.099) 18.618 2.405 ( -13.024 -7.519 16.201) 22.105 3.367 ( -10.440 -6.028 -0.674) 12.074 3.454 ( -20.068 -11.586 -19.844) 30.508 4.774 ( -23.362 -13.488 10.845) 29.075 4.915 ( -6.631 -3.828 -5.429) 9.386 6.026 ( -3.191 -1.842 -0.373) 3.703 6.478 ( -6.976 -4.027 -6.264) 10.203 6.919 ( -4.484 -2.589 0.208) 5.182 7.517 ( 21.480 12.402 5.955) 25.508 8.249 ( -13.454 -7.768 4.594) 16.200 12.421 ( 25.058 14.467 7.878) 29.987 12.826 ( 11.981 6.917 0.094) 13.835 13.509 ( 9.143 5.279 -6.534) 12.416 15.405 ( -1.716 -0.991 0.240) 1.996 16.421 ( -9.161 -5.289 5.494) 11.920 17.611 ( -6.158 -3.555 -6.570) 9.681 18.941 ( -0.918 -0.530 -0.028) 1.060 19.333 ( -3.482 -2.010 -2.100) 4.536 39.266 ( -0.911 -0.526 -0.883) 1.374 63.524 ( 34.902 20.151 12.099) 42.078 ======================= Grid point 556 (95/162) ======================= q-point: (-0.19 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( -18.150 -10.479 2.937) 21.162 2.102 ( -13.819 -7.979 22.233) 27.367 2.893 ( -26.431 -15.260 -9.791) 32.052 3.140 ( -9.007 -5.200 -1.033) 10.451 4.210 ( -25.251 -14.579 11.217) 31.241 4.835 ( -1.037 -0.599 -17.287) 17.329 5.962 ( -2.338 -1.350 -0.192) 2.706 6.311 ( -7.325 -4.229 -7.244) 11.136 6.810 ( -4.919 -2.840 0.056) 5.680 7.821 ( -17.251 -9.960 3.838) 20.287 8.140 ( 25.991 15.006 8.009) 31.062 13.061 ( 28.596 16.510 17.834) 37.528 13.078 ( 9.682 5.590 0.362) 11.186 13.736 ( 11.943 6.895 -13.435) 19.253 15.377 ( -0.713 -0.412 0.033) 0.824 16.147 ( -15.197 -8.774 5.103) 18.275 17.429 ( -9.501 -5.486 -8.167) 13.677 18.921 ( -0.850 -0.491 0.013) 0.982 19.238 ( -4.760 -2.748 -3.643) 6.594 39.257 ( 0.211 0.122 -1.091) 1.118 64.425 ( 43.125 24.898 20.126) 53.710 ======================= Grid point 557 (96/162) ======================= q-point: (-0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -19.411 -11.207 3.108) 22.628 1.675 ( -25.872 -14.937 12.325) 32.317 2.399 ( -12.677 -7.319 16.049) 21.722 2.963 ( -6.180 -3.568 -1.131) 7.225 3.632 ( -24.395 -14.085 11.063) 30.264 4.839 ( 0.887 0.512 -27.292) 27.312 5.920 ( -1.278 -0.738 -0.057) 1.477 6.147 ( -6.809 -3.931 -7.639) 10.963 6.700 ( -4.421 -2.552 -0.119) 5.106 7.312 ( -24.193 -13.968 -0.034) 27.936 8.855 ( 33.592 19.395 12.974) 40.901 13.267 ( 6.682 3.858 0.735) 7.751 13.530 ( 8.881 5.127 12.668) 16.298 14.222 ( 31.719 18.313 -6.836) 37.259 15.369 ( -0.075 -0.043 -0.275) 0.288 15.706 ( -22.823 -13.177 1.273) 26.384 17.193 ( -10.292 -5.942 -6.569) 13.579 18.903 ( -0.644 -0.372 0.026) 0.744 19.113 ( -6.109 -3.527 -4.093) 8.155 39.280 ( 1.838 1.061 -0.522) 2.186 65.490 ( 48.365 27.923 24.195) 60.863 ======================= Grid point 558 (97/162) ======================= q-point: (-0.06 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -18.399 -10.623 3.394) 21.515 0.953 ( -33.659 -19.433 4.851) 39.168 2.311 ( 2.797 1.615 37.285) 37.425 2.860 ( -2.759 -1.593 -1.159) 3.390 3.118 ( -19.391 -11.195 8.079) 23.804 4.861 ( 0.853 0.492 -32.972) 32.987 5.902 ( -0.292 -0.168 -0.078) 0.346 5.998 ( -6.028 -3.480 -5.045) 8.597 6.614 ( -2.908 -1.679 -0.142) 3.360 6.791 ( -18.520 -10.692 0.378) 21.388 9.616 ( 29.852 17.235 10.376) 35.998 13.385 ( 3.639 2.101 0.907) 4.298 13.552 ( -5.081 -2.933 1.309) 6.011 14.978 ( 26.603 15.359 2.960) 30.861 15.177 ( -18.034 -10.412 -2.895) 21.024 15.368 ( -0.085 -0.049 -0.427) 0.439 16.990 ( -6.472 -3.737 -1.469) 7.616 18.892 ( -0.333 -0.192 0.017) 0.385 18.968 ( -5.865 -3.386 -2.182) 7.115 39.334 ( 2.428 1.402 0.083) 2.805 66.549 ( 39.482 22.795 13.510) 47.550 ======================= Grid point 560 (98/162) ======================= q-point: ( 0.06 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 8.163 23.862 4.924) 25.696 1.520 ( 18.213 26.916 8.670) 33.635 2.310 ( 1.619 6.816 22.908) 23.956 2.953 ( 4.766 5.518 -1.657) 7.477 3.480 ( 13.634 23.234 10.928) 29.071 4.858 ( 1.009 -0.612 -29.335) 29.358 5.931 ( 2.089 0.686 -0.543) 2.265 6.110 ( 4.582 6.995 -7.785) 11.425 6.654 ( 0.614 5.010 0.553) 5.078 7.167 ( 14.033 23.124 -0.213) 27.050 9.075 ( -18.342 -33.676 12.581) 40.358 13.322 ( -1.970 -6.699 0.564) 7.005 13.529 ( -6.237 -3.391 7.988) 10.686 14.504 ( -12.289 -34.007 -3.927) 36.371 15.303 ( -0.558 0.412 -0.391) 0.797 15.690 ( 21.725 23.988 -3.004) 32.502 17.019 ( -6.012 9.513 -0.987) 11.297 18.901 ( 0.429 0.597 0.001) 0.735 19.069 ( 3.110 6.142 -3.572) 7.756 39.293 ( -1.272 -2.208 -0.307) 2.567 65.788 ( -27.847 -48.205 23.117) 60.279 ======================= Grid point 561 (99/162) ======================= q-point: ( 0.12 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 12.276 22.500 5.209) 26.155 1.960 ( 10.486 11.611 23.905) 28.570 2.603 ( 16.469 19.000 -3.760) 25.423 3.120 ( 6.304 8.496 -1.985) 10.764 3.994 ( 19.148 20.618 10.278) 29.957 4.901 ( 4.115 1.212 -21.810) 22.228 5.980 ( 2.269 1.532 -1.112) 2.955 6.284 ( 7.510 6.506 -9.135) 13.498 6.736 ( 2.269 5.982 1.388) 6.546 7.630 ( 14.172 16.379 3.229) 21.899 8.432 ( -19.589 -25.402 8.069) 33.077 13.145 ( -9.904 -14.178 5.850) 18.257 13.263 ( -12.986 -9.580 9.298) 18.624 14.004 ( -11.606 -21.713 -13.511) 28.084 15.304 ( 1.789 -1.523 0.322) 2.372 16.327 ( 24.091 18.966 -4.067) 30.929 16.998 ( -6.737 9.324 2.582) 11.790 18.917 ( 0.608 0.873 -0.015) 1.064 19.175 ( 3.034 4.156 -3.035) 5.974 39.261 ( -0.581 -0.711 -0.978) 1.341 64.786 ( -34.553 -39.811 22.588) 57.350 ======================= Grid point 562 (100/162) ======================= q-point: ( 0.19 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 11.756 20.894 4.396) 24.374 2.217 ( 8.825 9.786 20.774) 24.601 3.115 ( 19.463 15.784 -12.490) 28.000 3.336 ( 7.416 10.792 -1.832) 13.222 4.514 ( 18.552 16.596 6.726) 25.784 5.043 ( 9.640 4.349 -11.114) 15.342 6.041 ( 2.498 2.383 -1.421) 3.733 6.485 ( 8.265 5.663 -9.762) 13.988 6.843 ( 2.729 6.415 1.864) 7.216 7.767 ( -10.264 -11.608 8.292) 17.574 8.099 ( 3.522 2.366 2.079) 4.725 12.687 ( -17.535 -19.810 7.966) 27.629 12.993 ( -11.034 -7.702 0.018) 13.456 13.651 ( -10.372 -13.405 -9.993) 19.676 15.339 ( 3.353 -0.457 0.582) 3.433 16.824 ( 11.083 12.558 -12.639) 20.983 17.006 ( 2.274 6.521 13.443) 15.114 18.938 ( 0.621 1.146 -0.031) 1.304 19.258 ( 2.746 2.765 -1.384) 4.136 39.259 ( 0.499 0.335 -1.083) 1.239 63.854 ( -31.986 -30.597 15.358) 46.852 ======================= Grid point 563 (101/162) ======================= q-point: ( 0.25 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( 9.345 19.643 2.863) 21.940 2.475 ( 9.515 9.689 11.909) 18.062 3.518 ( 12.727 7.156 -9.003) 17.154 3.595 ( 8.916 13.237 -4.329) 16.537 4.944 ( 14.898 11.880 1.874) 19.147 5.322 ( 15.296 7.028 -1.040) 16.866 6.113 ( 2.646 3.022 -1.443) 4.269 6.660 ( 5.814 3.333 -9.980) 12.021 6.950 ( 2.144 6.216 1.840) 6.828 7.461 ( -6.824 -9.857 -2.046) 12.162 8.203 ( 1.038 2.003 12.370) 12.574 12.242 ( -12.801 -15.150 -0.497) 19.840 12.707 ( -12.675 -8.170 -0.512) 15.089 13.351 ( -10.691 -10.763 -3.221) 15.509 15.408 ( 3.870 1.454 0.437) 4.157 16.903 ( -4.865 6.956 -5.359) 10.038 17.265 ( 13.506 4.082 6.564) 15.561 18.961 ( 0.478 1.372 -0.060) 1.454 19.328 ( 2.702 1.825 0.129) 3.263 39.279 ( 1.128 0.649 -0.568) 1.420 63.085 ( -26.183 -22.400 8.321) 35.448 ======================= Grid point 564 (102/162) ======================= q-point: ( 0.31 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( 5.115 18.481 1.400) 19.226 2.730 ( 9.668 8.080 4.138) 13.262 3.737 ( 7.562 2.697 -4.615) 9.261 3.845 ( 4.927 11.293 -3.737) 12.875 5.279 ( 12.422 8.117 0.099) 14.839 5.666 ( 15.756 6.123 2.697) 17.118 6.188 ( 2.355 3.289 -1.228) 4.227 6.734 ( 1.272 0.156 -8.783) 8.876 7.035 ( 1.114 4.983 1.386) 5.291 7.381 ( 3.047 -1.452 -8.873) 9.494 8.161 ( -4.767 -2.304 18.239) 18.992 11.949 ( -7.049 -9.786 -5.825) 13.394 12.409 ( -12.181 -7.396 -0.204) 14.252 13.073 ( -9.559 -9.221 2.026) 13.436 15.494 ( 3.091 3.331 0.070) 4.545 16.880 ( -3.715 3.928 -1.603) 5.639 17.483 ( 8.926 1.092 2.041) 9.221 18.981 ( 0.204 1.514 -0.105) 1.531 19.388 ( 2.523 0.997 1.042) 2.906 39.306 ( 1.213 0.423 0.129) 1.291 62.507 ( -19.077 -15.139 3.590) 24.618 ======================= Grid point 565 (103/162) ======================= q-point: ( 0.38 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.788 ( 0.468 15.288 0.646) 15.309 2.964 ( 8.282 7.043 -2.149) 11.082 3.825 ( 2.081 -1.467 -1.991) 3.232 4.004 ( 1.142 10.580 -0.901) 10.679 5.526 ( 8.669 4.199 0.054) 9.633 5.958 ( 12.236 2.490 3.441) 12.953 6.256 ( 1.494 3.339 -0.730) 3.730 6.743 ( 0.588 -0.427 -7.051) 7.088 7.086 ( 0.365 2.713 0.753) 2.839 7.449 ( 1.285 2.237 -8.527) 8.909 8.054 ( -1.927 -2.929 15.897) 16.279 11.780 ( -4.216 -5.963 -6.636) 9.868 12.159 ( -8.941 -5.170 0.244) 10.331 12.855 ( -5.510 -7.229 4.764) 10.262 15.572 ( 1.169 4.496 -0.295) 4.655 16.856 ( -2.366 1.731 0.413) 2.961 17.607 ( 5.580 -0.761 -0.935) 5.709 18.997 ( -0.158 1.539 -0.154) 1.555 19.433 ( 2.023 0.187 1.391) 2.462 39.327 ( 0.953 -0.025 0.670) 1.166 62.125 ( -11.422 -8.750 0.980) 14.422 ======================= Grid point 566 (104/162) ======================= q-point: ( 0.44 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( -3.541 11.611 -0.061) 12.139 3.137 ( 4.301 4.668 -6.687) 9.220 3.807 ( -1.200 -1.733 1.659) 2.682 4.092 ( -2.218 8.498 -0.272) 8.787 5.653 ( 3.356 0.345 0.495) 3.410 6.113 ( 5.336 -2.762 3.856) 7.140 6.300 ( -0.410 2.880 0.266) 2.921 6.750 ( 0.848 -0.541 -5.291) 5.386 7.097 ( -0.476 -0.754 0.578) 1.063 7.404 ( -8.624 2.730 0.498) 9.059 8.104 ( 8.842 0.223 3.770) 9.615 11.664 ( -3.897 -3.798 -4.291) 6.930 12.015 ( -3.384 -1.776 0.541) 3.860 12.757 ( 1.045 -4.302 4.741) 6.487 15.617 ( -1.277 4.472 -0.485) 4.676 16.832 ( -1.743 0.500 1.733) 2.508 17.672 ( 3.681 -1.810 -2.858) 5.000 19.006 ( -0.556 1.432 -0.192) 1.548 19.460 ( 1.274 -0.543 1.394) 1.965 39.338 ( 0.550 -0.442 0.948) 1.181 61.936 ( -3.496 -3.224 -0.152) 4.758 ======================= Grid point 567 (105/162) ======================= q-point: (-0.50 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.897 ( -7.931 8.655 -0.349) 11.744 3.181 ( -2.106 -0.364 -7.821) 8.108 3.783 ( 0.060 -0.118 2.396) 2.400 4.093 ( -6.386 6.791 -0.420) 9.331 5.649 ( -2.289 -2.958 1.094) 3.897 6.081 ( -3.394 -7.124 4.552) 9.110 6.288 ( -2.942 1.190 0.270) 3.185 6.760 ( 0.692 -0.658 -3.030) 3.177 7.047 ( -2.275 -4.463 0.954) 5.100 7.273 ( -9.400 4.912 1.379) 10.696 8.299 ( 11.041 1.326 0.146) 11.121 11.578 ( -1.987 -2.007 -2.013) 3.468 12.014 ( 3.106 2.005 0.584) 3.743 12.802 ( 6.944 -1.232 3.301) 7.787 15.615 ( -3.383 3.191 -0.421) 4.670 16.804 ( -2.169 0.480 2.412) 3.279 17.704 ( 2.706 -2.580 -3.641) 5.219 19.006 ( -0.936 1.202 -0.199) 1.536 19.466 ( 0.406 -1.126 1.204) 1.698 39.337 ( 0.070 -0.714 0.960) 1.199 61.939 ( 4.733 1.501 -0.215) 4.970 ======================= Grid point 568 (106/162) ======================= q-point: (-0.44 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.793 ( -12.568 6.021 -0.034) 13.936 3.065 ( -8.025 -4.305 -3.404) 9.722 3.789 ( 0.298 -1.769 -1.872) 2.592 4.016 ( -9.693 6.537 -2.145) 11.886 5.518 ( -7.792 -5.496 1.557) 9.661 5.862 ( -11.471 -9.939 5.389) 16.106 6.236 ( -3.811 0.241 -0.214) 3.824 6.748 ( -1.210 -1.309 -1.768) 2.510 6.962 ( -1.593 -3.146 0.337) 3.543 7.187 ( -6.694 4.786 0.040) 8.229 8.466 ( 6.822 -0.577 2.794) 7.395 11.583 ( 3.960 0.755 -1.327) 4.244 12.154 ( 8.682 5.133 0.380) 10.093 12.953 ( 10.200 0.859 1.600) 10.361 15.567 ( -4.409 1.099 -0.159) 4.546 16.764 ( -3.708 1.595 2.774) 4.898 17.714 ( 1.939 -3.574 -3.712) 5.506 18.998 ( -1.240 0.887 -0.170) 1.534 19.452 ( -0.505 -1.549 0.812) 1.821 39.326 ( -0.476 -0.838 0.702) 1.192 62.130 ( 13.430 5.524 0.814) 14.545 ======================= Grid point 569 (107/162) ======================= q-point: (-0.38 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.585 ( -16.867 3.495 0.825) 17.245 2.841 ( -11.504 -5.961 3.441) 13.406 3.710 ( -6.251 -4.510 -3.523) 8.475 3.903 ( -10.003 3.858 -10.042) 14.690 5.283 ( -11.842 -6.198 1.931) 13.505 5.504 ( -17.438 -11.032 7.275) 21.880 6.164 ( -4.459 -0.196 -0.398) 4.481 6.687 ( -4.228 -1.738 -4.355) 6.314 6.976 ( 4.773 0.494 1.720) 5.097 7.130 ( -4.246 4.306 -0.025) 6.047 8.502 ( -0.425 -3.728 5.931) 7.018 11.749 ( 12.760 4.297 -0.386) 13.470 12.398 ( 11.994 6.898 0.102) 13.836 13.155 ( 11.298 1.798 -0.537) 11.453 15.492 ( -4.054 -1.059 0.125) 4.192 16.703 ( -6.367 3.320 3.441) 7.963 17.695 ( 0.590 -5.170 -3.959) 6.538 18.982 ( -1.422 0.548 -0.114) 1.529 19.418 ( -1.456 -1.852 0.083) 2.357 39.305 ( -0.972 -0.822 0.164) 1.283 62.514 ( 22.695 8.870 3.387) 24.601 ======================= Grid point 570 (108/162) ======================= q-point: (-0.31 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( -20.280 1.153 2.004) 20.412 2.562 ( -13.257 -6.360 11.394) 18.602 3.509 ( -11.141 -4.491 -3.920) 12.636 3.688 ( -16.298 -3.768 -16.597) 23.564 5.029 ( -11.464 -3.305 1.536) 12.029 5.055 ( -21.074 -10.459 7.248) 24.618 6.083 ( -4.466 -0.226 -0.457) 4.495 6.571 ( -6.908 -1.877 -6.055) 9.376 6.990 ( -4.538 0.080 0.816) 4.611 7.281 ( 15.741 7.547 2.985) 17.711 8.375 ( -8.473 -6.144 6.311) 12.222 12.111 ( 22.279 7.368 3.291) 23.695 12.686 ( 12.707 7.237 0.068) 14.624 13.370 ( 11.248 2.085 -3.722) 12.030 15.414 ( -2.570 -2.690 0.244) 3.729 16.603 ( -10.371 4.974 4.659) 12.410 17.622 ( -1.904 -7.524 -5.089) 9.281 18.960 ( -1.457 0.252 -0.052) 1.479 19.364 ( -2.516 -2.080 -1.096) 3.443 39.279 ( -1.112 -0.630 -0.543) 1.389 63.091 ( 32.448 11.334 8.151) 35.324 ======================= Grid point 571 (109/162) ======================= q-point: (-0.25 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( -22.649 -0.987 3.091) 22.881 2.268 ( -13.572 -5.787 19.431) 24.397 3.188 ( -21.542 -11.271 -13.795) 27.953 3.328 ( -16.223 -1.005 -3.579) 16.644 4.538 ( -25.761 -9.349 10.573) 29.374 4.886 ( -5.018 0.796 -10.342) 11.522 6.010 ( -3.797 0.122 -0.428) 3.823 6.420 ( -8.358 -1.572 -7.097) 11.077 6.888 ( -6.260 -0.858 0.539) 6.341 7.730 ( 24.338 7.723 7.675) 26.662 8.103 ( -14.182 -5.469 3.068) 15.506 12.649 ( 29.940 7.708 10.055) 32.510 12.969 ( 11.797 6.959 1.095) 13.741 13.588 ( 11.520 2.954 -9.033) 14.934 15.355 ( -0.650 -3.608 0.123) 3.668 16.430 ( -16.513 6.070 5.388) 18.400 17.472 ( -5.155 -10.345 -6.702) 13.361 18.937 ( -1.338 0.054 -0.006) 1.339 19.289 ( -3.807 -2.178 -2.567) 5.082 39.259 ( -0.528 -0.248 -1.071) 1.220 63.857 ( 42.417 12.260 15.264) 46.717 ======================= Grid point 572 (110/162) ======================= q-point: (-0.19 0.06 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( -24.143 -3.355 3.821) 24.672 1.966 ( -17.091 -4.435 21.607) 27.904 2.643 ( -24.892 -8.386 -2.761) 26.411 3.102 ( -10.976 0.415 -1.503) 11.087 3.992 ( -27.861 -6.206 11.182) 30.656 4.851 ( -1.340 1.887 -21.520) 21.644 5.958 ( -2.748 0.764 -0.406) 2.881 6.259 ( -8.672 -0.782 -7.998) 11.823 6.767 ( -5.999 -1.754 0.443) 6.266 7.644 ( -23.030 -5.644 2.032) 23.798 8.391 ( 33.353 8.214 9.915) 35.752 13.137 ( 14.623 1.914 3.486) 15.154 13.297 ( 20.594 4.464 15.460) 26.135 13.890 ( 20.870 8.465 -14.264) 26.659 15.319 ( 0.720 -3.688 -0.116) 3.760 16.133 ( -25.499 6.469 2.886) 26.464 17.248 ( -7.112 -12.197 -6.142) 15.397 18.916 ( -1.083 -0.009 0.012) 1.083 19.189 ( -5.406 -1.857 -3.708) 6.813 39.261 ( 0.910 0.157 -0.975) 1.343 64.787 ( 51.711 9.930 22.564) 57.287 ======================= Grid point 577 (111/162) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 11.385 22.982 4.431) 26.027 2.197 ( 6.209 12.673 20.953) 25.262 3.036 ( 10.376 22.415 -13.013) 27.918 3.329 ( 7.540 12.549 -2.125) 14.793 4.434 ( 12.629 22.929 9.306) 27.782 4.938 ( 6.463 2.862 -12.742) 14.571 6.023 ( 2.606 2.764 -0.853) 3.893 6.421 ( 6.135 7.039 -8.446) 12.590 6.869 ( 2.573 7.011 1.279) 7.577 7.796 ( -7.761 -13.213 8.880) 17.711 8.068 ( 2.873 2.738 1.596) 4.278 12.730 ( -13.714 -25.414 9.172) 30.300 13.054 ( -6.037 -11.462 1.950) 13.101 13.642 ( -5.572 -14.411 -10.476) 18.667 15.304 ( 0.319 1.529 0.136) 1.568 16.624 ( 20.023 10.725 2.998) 22.912 17.217 ( -9.772 11.401 -3.444) 15.406 18.939 ( 0.773 1.278 -0.006) 1.494 19.256 ( 1.245 3.856 -2.220) 4.620 39.256 ( 0.174 0.283 -1.126) 1.174 63.983 ( -22.830 -39.378 16.488) 48.411 ======================= Grid point 578 (112/162) ======================= q-point: ( 0.19 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( 9.465 22.033 4.807) 24.457 2.451 ( 7.649 14.004 13.225) 20.725 3.392 ( 10.521 11.196 -12.545) 19.835 3.609 ( 7.789 16.495 -3.852) 18.644 4.850 ( 11.814 16.781 4.501) 21.010 5.143 ( 12.294 5.709 -2.751) 13.832 6.101 ( 2.703 3.585 -1.004) 4.601 6.593 ( 6.185 4.933 -8.895) 11.904 6.986 ( 2.343 7.467 1.702) 8.009 7.458 ( -7.600 -15.765 0.971) 17.528 8.210 ( 2.184 5.951 8.822) 10.863 12.271 ( -11.426 -20.784 1.931) 23.796 12.811 ( -9.426 -10.455 -0.149) 14.077 13.392 ( -7.888 -12.434 -4.513) 15.401 15.359 ( 3.409 2.750 0.298) 4.390 17.008 ( 13.740 5.119 -2.628) 14.896 17.156 ( -7.135 8.489 3.426) 11.606 18.967 ( 0.707 1.716 -0.024) 1.856 19.311 ( 1.532 2.411 -0.611) 2.921 39.270 ( 0.710 0.703 -0.769) 1.261 63.248 ( -21.971 -29.276 9.784) 37.889 ======================= Grid point 579 (113/162) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( 8.814 13.923 4.447) 17.068 2.734 ( 4.338 21.612 5.431) 22.702 3.623 ( 8.257 3.222 -7.820) 11.820 3.898 ( 5.626 16.766 -4.228) 18.183 5.173 ( 10.059 10.775 0.699) 14.757 5.451 ( 15.400 5.745 2.882) 16.687 6.184 ( 2.483 4.019 -0.780) 4.788 6.705 ( 2.693 1.094 -8.116) 8.621 7.088 ( 0.492 7.216 1.244) 7.339 7.293 ( 2.158 -6.330 -5.490) 8.653 8.224 ( -3.873 0.174 14.460) 14.971 11.944 ( -6.274 -14.007 -3.827) 15.818 12.531 ( -11.040 -9.382 -0.545) 14.498 13.126 ( -8.763 -11.616 0.498) 14.559 15.467 ( 4.443 4.742 0.203) 6.502 17.042 ( -8.321 6.270 -4.191) 11.230 17.306 ( 11.719 0.316 4.715) 12.636 18.996 ( 0.367 2.162 -0.054) 2.194 19.358 ( 1.882 1.123 0.526) 2.254 39.291 ( 0.949 0.454 -0.179) 1.067 62.654 ( -17.969 -20.311 4.824) 27.544 ======================= Grid point 580 (114/162) ======================= q-point: ( 0.31 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.894 ( 6.598 8.344 1.530) 10.747 3.010 ( 0.191 24.466 1.577) 24.517 3.748 ( 5.150 -1.093 -3.363) 6.248 4.120 ( 1.263 15.583 -2.651) 15.858 5.419 ( 8.724 5.844 0.109) 10.501 5.751 ( 13.946 2.292 3.372) 14.530 6.263 ( 1.928 3.929 -0.130) 4.379 6.726 ( 0.643 -0.863 -6.388) 6.478 7.136 ( -1.624 4.799 -0.349) 5.079 7.381 ( 8.431 1.562 -8.342) 11.963 8.104 ( -7.080 -3.313 16.204) 17.991 11.765 ( -2.285 -8.005 -5.909) 10.208 12.263 ( -9.820 -7.252 -0.398) 12.214 12.873 ( -7.074 -10.850 3.890) 13.524 15.593 ( 3.144 6.697 -0.051) 7.398 16.960 ( -6.635 3.625 -1.141) 7.646 17.469 ( 8.422 -2.300 0.765) 8.763 19.022 ( -0.175 2.498 -0.089) 2.506 19.397 ( 2.000 -0.080 1.092) 2.280 39.309 ( 0.924 -0.119 0.330) 0.989 62.227 ( -12.418 -12.634 1.888) 17.815 ======================= Grid point 581 (115/162) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.052 ( 2.279 7.933 -0.253) 8.257 3.204 ( -3.232 18.756 -1.843) 19.121 3.789 ( 1.590 -1.430 0.816) 2.289 4.255 ( -2.828 14.230 -1.913) 14.634 5.581 ( 5.546 1.347 0.376) 5.720 5.957 ( 9.406 -2.385 3.222) 10.225 6.326 ( 0.925 3.324 0.973) 3.585 6.726 ( 0.795 -1.349 -4.981) 5.221 7.132 ( -2.823 2.072 -0.697) 3.571 7.529 ( 1.525 5.585 -4.317) 7.222 7.981 ( 0.522 -4.491 9.406) 10.437 11.677 ( -1.943 -3.807 -4.550) 6.243 12.067 ( -5.796 -4.036 -0.173) 7.065 12.690 ( -1.606 -9.329 5.048) 10.728 15.694 ( -0.091 7.589 -0.288) 7.595 16.892 ( -4.240 1.822 0.573) 4.650 17.560 ( 5.915 -3.824 -1.730) 7.253 19.039 ( -0.806 2.609 -0.118) 2.733 19.424 ( 1.785 -1.088 1.245) 2.433 39.320 ( 0.772 -0.659 0.629) 1.194 61.973 ( -6.048 -6.346 0.457) 8.778 ======================= Grid point 582 (116/162) ======================= q-point: ( 0.44 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.128 ( -3.180 8.628 -0.673) 9.220 3.259 ( -6.497 9.032 -3.965) 11.811 3.793 ( -0.637 1.108 2.978) 3.241 4.308 ( -6.631 12.775 -2.102) 14.546 5.633 ( 0.951 -2.208 0.891) 2.564 6.016 ( 2.553 -6.726 3.502) 8.001 6.346 ( -1.740 1.712 1.711) 2.981 6.730 ( 1.405 -1.547 -3.004) 3.659 7.081 ( -4.208 0.088 -0.431) 4.231 7.491 ( -9.564 4.721 2.141) 10.879 8.087 ( 12.772 -1.809 -0.459) 12.908 11.604 ( -3.199 -1.846 -2.039) 4.219 11.995 ( 0.133 -0.285 -0.068) 0.322 12.650 ( 5.991 -6.330 4.235) 9.690 15.731 ( -3.962 6.541 -0.333) 7.654 16.852 ( -2.402 1.802 1.514) 3.363 17.604 ( 4.423 -4.890 -3.014) 7.250 19.045 ( -1.400 2.430 -0.129) 2.807 19.437 ( 1.281 -1.763 1.177) 2.477 39.323 ( 0.535 -0.962 0.728) 1.320 61.890 ( 0.945 -1.472 0.013) 1.749 ======================= Grid point 584 (117/162) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.105 ( -9.782 8.680 -0.381) 13.084 3.172 ( -9.568 2.198 -2.288) 10.080 3.788 ( -1.236 0.439 1.018) 1.660 4.281 ( -10.294 11.211 -3.159) 15.544 5.571 ( -4.130 -4.469 1.425) 6.250 5.908 ( -5.275 -9.830 4.194) 11.918 6.309 ( -3.634 0.998 1.179) 3.948 6.736 ( 0.809 -1.761 -0.264) 1.956 7.001 ( -4.675 0.416 -1.673) 4.982 7.368 ( -8.735 3.772 0.125) 9.515 8.293 ( 11.552 -1.788 1.154) 11.746 11.552 ( -0.550 -0.497 -1.227) 1.433 12.066 ( 6.278 3.019 -0.116) 6.967 12.756 ( 11.102 -3.157 2.977) 11.920 15.689 ( -6.670 3.735 -0.128) 7.646 16.842 ( -2.127 3.761 1.815) 4.686 17.618 ( 3.458 -6.052 -3.200) 7.670 19.039 ( -1.843 1.979 -0.118) 2.707 19.433 ( 0.546 -2.065 0.968) 2.346 39.319 ( 0.158 -0.998 0.647) 1.200 61.976 ( 8.667 2.064 0.368) 8.917 ======================= Grid point 585 (118/162) ======================= q-point: (-0.44 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.957 ( -14.885 4.549 0.386) 15.569 2.990 ( -13.667 2.122 2.073) 13.985 3.744 ( -2.822 -2.769 -3.205) 5.090 4.174 ( -13.359 7.895 -5.900) 16.601 5.410 ( -8.844 -4.626 1.935) 10.167 5.655 ( -12.018 -10.184 5.536) 16.697 6.247 ( -4.560 0.729 0.406) 4.635 6.719 ( -1.001 -1.404 -1.198) 2.099 6.956 ( -1.383 2.590 -1.858) 3.475 7.268 ( -6.797 2.823 -0.913) 7.416 8.417 ( 5.681 -3.964 5.479) 8.832 11.606 ( 6.774 1.626 -1.667) 7.163 12.259 ( 10.949 4.986 -0.304) 12.035 12.947 ( 12.978 -1.235 1.546) 13.128 15.587 ( -7.256 0.627 0.144) 7.284 16.846 ( -3.812 6.692 2.068) 7.974 17.601 ( 2.427 -7.718 -2.949) 8.612 19.021 ( -2.066 1.367 -0.087) 2.479 19.414 ( -0.380 -2.069 0.568) 2.179 39.308 ( -0.371 -0.840 0.356) 0.985 62.232 ( 17.243 4.335 1.750) 17.865 ======================= Grid point 586 (119/162) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.692 ( -20.173 3.409 2.923) 20.667 2.746 ( -15.135 -0.700 6.430) 16.459 3.626 ( -7.049 -4.157 -7.027) 10.786 3.964 ( -16.782 1.694 -9.774) 19.494 5.198 ( -11.088 -1.780 1.196) 11.293 5.305 ( -17.604 -7.924 7.619) 20.754 6.169 ( -5.044 0.540 -0.191) 5.077 6.664 ( -4.564 -0.435 -5.443) 7.117 7.022 ( 3.434 3.947 1.510) 5.445 7.201 ( -1.613 2.254 -1.182) 3.013 8.405 ( -1.556 -5.471 8.076) 9.878 11.829 ( 16.066 3.685 -0.695) 16.498 12.524 ( 13.282 5.197 -0.365) 14.267 13.166 ( 13.155 -0.372 -0.700) 13.179 15.465 ( -6.000 -1.430 0.271) 6.174 16.834 ( -7.197 9.431 2.944) 12.223 17.541 ( 0.676 -10.017 -3.183) 10.532 18.996 ( -2.058 0.749 -0.047) 2.190 19.379 ( -1.464 -1.885 -0.127) 2.390 39.290 ( -0.865 -0.565 -0.158) 1.045 62.658 ( 26.595 5.222 4.700) 27.508 ======================= Grid point 587 (120/162) ======================= q-point: (-0.31 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( -23.981 1.512 3.970) 24.355 2.467 ( -14.898 -2.395 13.411) 20.188 3.410 ( -13.593 -4.549 -11.572) 18.422 3.637 ( -19.748 -1.479 -7.649) 21.229 4.886 ( -22.153 -5.473 7.475) 24.013 5.030 ( -9.508 3.098 -2.503) 10.309 6.089 ( -4.719 0.580 -0.586) 4.790 6.557 ( -7.639 0.594 -7.400) 10.652 7.000 ( -6.588 0.323 1.453) 6.755 7.403 ( 18.597 4.387 2.256) 19.240 8.263 ( -8.772 -4.398 7.057) 12.087 12.226 ( 24.848 4.017 3.309) 25.387 12.804 ( 13.494 3.711 0.100) 13.995 13.392 ( 13.043 0.433 -4.503) 13.805 15.362 ( -3.773 -1.860 0.214) 4.212 16.774 ( -12.135 11.347 4.155) 17.125 17.417 ( -2.171 -12.660 -4.106) 13.485 18.967 ( -1.849 0.269 -0.016) 1.868 19.326 ( -2.675 -1.535 -1.125) 3.283 39.270 ( -0.958 -0.236 -0.760) 1.246 63.250 ( 36.322 4.182 9.720) 37.832 ======================= Grid point 595 (121/162) ======================= q-point: ( 0.19 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( 5.879 13.614 6.369) 16.139 2.816 ( 12.904 20.668 5.786) 25.043 3.565 ( 3.047 6.575 -9.495) 11.945 3.960 ( 7.845 17.670 -6.693) 20.459 5.162 ( 5.334 13.577 1.259) 14.642 5.278 ( 11.501 8.440 4.806) 15.054 6.179 ( 2.868 4.162 -0.300) 5.063 6.672 ( 2.978 2.730 -6.881) 7.979 7.106 ( 4.285 1.634 1.720) 4.898 7.222 ( -1.435 -4.476 -3.285) 5.734 8.302 ( -3.484 3.023 10.871) 11.809 11.896 ( -5.834 -16.080 -1.919) 17.213 12.582 ( -6.887 -12.294 -0.676) 14.108 13.151 ( -7.974 -11.900 -0.345) 14.328 15.449 ( 3.604 6.107 0.274) 7.097 17.051 ( 12.781 -0.179 0.633) 12.797 17.313 ( -9.963 6.624 -0.417) 11.971 19.005 ( 1.171 2.000 -0.013) 2.318 19.352 ( 0.321 1.699 0.035) 1.729 39.284 ( 0.422 0.697 -0.294) 0.866 62.711 ( -14.111 -24.218 5.266) 28.519 ======================= Grid point 596 (122/162) ======================= q-point: ( 0.25 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.877 ( 5.721 10.422 2.319) 12.114 3.223 ( 6.992 24.635 5.511) 26.194 3.651 ( 3.528 -0.172 -5.811) 6.800 4.243 ( 4.361 17.223 -5.033) 18.466 5.364 ( 5.512 8.133 0.521) 9.839 5.548 ( 11.911 4.013 4.247) 13.267 6.266 ( 2.333 4.004 0.557) 4.667 6.707 ( 0.528 -0.694 -4.610) 4.692 7.219 ( 9.244 -1.125 -6.554) 11.387 7.223 ( -1.187 6.096 -0.533) 6.233 8.210 ( -7.555 -1.757 12.816) 14.980 11.710 ( -1.430 -8.839 -4.387) 9.971 12.337 ( -8.138 -9.945 -0.995) 12.889 12.888 ( -8.224 -12.315 2.948) 15.099 15.596 ( 4.814 7.942 0.193) 9.289 17.127 ( -5.828 1.574 -3.953) 7.215 17.299 ( 6.177 -0.236 3.498) 7.103 19.045 ( 0.698 2.649 -0.011) 2.740 19.371 ( 0.801 0.187 0.710) 1.087 39.296 ( 0.465 0.068 0.099) 0.480 62.291 ( -11.191 -15.858 2.466) 19.565 ======================= Grid point 597 (123/162) ======================= q-point: ( 0.31 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.058 ( 4.408 8.108 -0.480) 9.241 3.495 ( -4.273 20.986 1.679) 21.482 3.719 ( 6.165 0.685 1.492) 6.379 4.445 ( -0.527 16.535 -4.238) 17.078 5.509 ( 4.649 3.181 0.490) 5.655 5.757 ( 10.561 -1.731 2.932) 11.096 6.338 ( 1.579 3.526 1.845) 4.281 6.699 ( 0.342 -1.977 -3.199) 3.776 7.228 ( -3.825 4.776 -2.673) 6.678 7.432 ( 12.495 2.991 -5.913) 14.143 8.028 ( -9.068 -4.426 10.984) 14.915 11.654 ( 0.770 -2.618 -3.896) 4.757 12.123 ( -6.446 -6.658 -0.988) 9.319 12.639 ( -5.456 -12.528 4.794) 14.481 15.754 ( 3.044 9.016 0.027) 9.516 17.018 ( -7.490 2.217 -1.113) 7.890 17.400 ( 7.229 -4.370 -0.193) 8.450 19.079 ( -0.215 3.208 -0.011) 3.215 19.384 ( 1.273 -1.267 0.978) 2.045 39.302 ( 0.498 -0.566 0.317) 0.818 62.011 ( -6.914 -8.967 1.040) 11.370 ======================= Grid point 598 (124/162) ======================= q-point: ( 0.38 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.186 ( 1.785 6.208 -2.347) 6.873 3.509 ( -7.150 6.595 -0.541) 9.742 3.853 ( -0.553 11.323 6.302) 12.970 4.556 ( -5.095 15.604 -4.442) 17.005 5.583 ( 2.500 -1.023 0.748) 2.803 5.867 ( 6.702 -6.630 2.515) 9.757 6.383 ( -0.219 2.500 2.875) 3.816 6.685 ( 1.152 -2.831 -1.825) 3.560 7.189 ( -5.565 4.069 -2.443) 7.314 7.646 ( 1.789 5.355 -0.447) 5.663 7.873 ( 2.871 -6.328 2.152) 7.275 11.647 ( -1.875 1.046 -1.656) 2.711 11.998 ( -2.128 -2.921 -0.920) 3.729 12.485 ( 2.338 -11.116 4.794) 12.329 15.858 ( -1.511 8.296 -0.089) 8.433 16.934 ( -4.669 2.607 0.249) 5.353 17.459 ( 5.783 -6.166 -2.098) 8.710 19.099 ( -1.328 3.340 -0.007) 3.594 19.391 ( 1.567 -2.253 1.003) 2.922 39.303 ( 0.550 -0.928 0.395) 1.149 61.872 ( -1.759 -3.793 0.480) 4.209 ======================= Grid point 599 (125/162) ======================= q-point: (-0.56 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.221 ( -3.499 2.198 -3.839) 5.640 3.442 ( -7.281 6.813 2.014) 10.173 3.883 ( -6.994 7.804 5.279) 11.734 4.578 ( -9.366 13.480 -5.183) 17.213 5.575 ( -0.895 -3.227 1.280) 3.585 5.850 ( 0.755 -9.519 2.822) 9.957 6.375 ( -2.657 1.418 2.831) 4.133 6.688 ( 2.140 -2.531 0.308) 3.329 7.126 ( -6.492 4.637 -2.993) 8.521 7.547 ( -9.399 0.136 0.901) 9.443 8.044 ( 14.504 -2.196 -0.754) 14.689 11.598 ( -4.381 1.204 -0.365) 4.558 11.998 ( 3.570 0.384 -0.895) 3.700 12.514 ( 10.856 -6.913 3.927) 13.456 15.856 ( -6.682 5.379 -0.010) 8.578 16.916 ( -1.707 4.727 0.702) 5.074 17.480 ( 4.544 -7.393 -2.636) 9.069 19.099 ( -2.238 2.801 0.000) 3.585 19.393 ( 1.442 -2.445 0.922) 2.985 39.303 ( 0.509 -0.942 0.401) 1.144 61.873 ( 4.260 -0.364 0.452) 4.300 ======================= Grid point 600 (126/162) ======================= q-point: (-0.50 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.108 ( -8.740 -1.924 -1.811) 9.131 3.380 ( -12.655 11.760 3.517) 17.630 3.788 ( -6.686 -0.960 1.016) 6.831 4.493 ( -13.457 8.476 -6.186) 17.064 5.494 ( -4.944 -2.456 1.909) 5.841 5.713 ( -5.639 -8.846 3.682) 11.117 6.329 ( -3.924 0.885 1.991) 4.489 6.699 ( 1.343 -1.599 0.868) 2.261 7.068 ( -6.003 6.034 -4.377) 9.571 7.401 ( -6.988 -0.769 -1.638) 7.218 8.236 ( 10.440 -3.752 4.349) 11.916 11.562 ( -0.145 1.504 -1.463) 2.103 12.122 ( 8.931 2.292 -0.959) 9.270 12.687 ( 14.227 -3.361 3.302) 14.987 15.748 ( -9.425 2.027 0.188) 9.643 16.958 ( -0.924 7.587 0.594) 7.666 17.468 ( 3.239 -8.676 -2.119) 9.500 19.079 ( -2.666 1.779 0.003) 3.205 19.391 ( 0.761 -1.977 0.768) 2.254 39.301 ( 0.227 -0.697 0.329) 0.804 62.013 ( 11.301 1.420 0.977) 11.432 ======================= Grid point 601 (127/162) ======================= q-point: (-0.44 0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.906 ( -11.723 -2.551 2.012) 12.165 3.183 ( -22.205 8.698 5.265) 24.422 3.674 ( -3.531 -3.969 -5.289) 7.496 4.280 ( -16.947 1.822 -7.073) 18.454 5.363 ( -8.719 -0.065 1.581) 8.862 5.496 ( -11.387 -4.248 5.368) 13.286 6.260 ( -4.739 0.534 0.786) 4.834 6.700 ( -0.230 -0.320 -2.511) 2.541 7.056 ( -2.294 7.050 -3.550) 8.220 7.284 ( -5.558 -1.335 -1.711) 5.967 8.321 ( 4.765 -5.384 9.042) 11.552 11.649 ( 8.127 2.734 -2.782) 9.015 12.335 ( 12.592 2.204 -0.966) 12.820 12.915 ( 14.603 -1.687 2.116) 14.852 15.592 ( -9.228 0.105 0.292) 9.234 17.019 ( -2.623 9.899 0.518) 10.254 17.416 ( 1.570 -10.317 -1.212) 10.506 19.045 ( -2.639 0.737 -0.002) 2.740 19.378 ( -0.347 -1.267 0.492) 1.403 39.296 ( -0.295 -0.337 0.109) 0.461 62.293 ( 19.361 1.588 2.413) 19.575 ======================= Grid point 612 (128/162) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.074 ( 3.773 9.204 -0.270) 9.951 3.584 ( 10.467 1.232 1.760) 10.686 3.716 ( 1.367 16.501 3.132) 16.851 4.563 ( 6.047 14.288 -6.698) 16.899 5.488 ( 3.169 4.147 1.433) 5.412 5.616 ( 3.461 3.087 3.188) 5.628 6.340 ( 2.224 3.431 2.337) 4.710 6.683 ( -0.837 -1.625 -0.817) 2.002 7.229 ( 12.110 1.579 -5.783) 13.513 7.341 ( -2.021 6.170 -2.489) 6.954 8.145 ( -9.170 -5.074 8.188) 13.300 11.606 ( 2.160 -1.505 -2.594) 3.696 12.147 ( -5.003 -8.697 -1.404) 10.131 12.637 ( -8.892 -12.677 4.110) 16.021 15.770 ( 5.404 9.004 0.249) 10.504 17.103 ( 2.446 -3.213 -1.802) 4.422 17.311 ( -3.985 1.046 0.323) 4.132 19.099 ( 1.569 2.674 0.064) 3.101 19.366 ( -0.603 -0.643 0.753) 1.160 39.294 ( -0.119 -0.229 0.193) 0.322 62.027 ( -6.154 -10.540 1.256) 12.270 ======================= Grid point 613 (129/162) ======================= q-point: ( 0.31 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.216 ( 2.732 7.582 -1.442) 8.187 3.580 ( -1.578 -4.089 -1.953) 4.798 4.010 ( 3.609 19.162 11.169) 22.471 4.763 ( 0.109 14.935 -7.371) 16.655 5.549 ( 0.951 0.846 0.968) 1.599 5.683 ( 5.695 -5.543 1.830) 8.155 6.404 ( 1.171 3.279 3.641) 5.037 6.644 ( -0.452 -3.449 0.090) 3.480 7.340 ( -5.143 6.613 -3.273) 8.994 7.486 ( 14.688 2.375 -4.757) 15.620 7.919 ( -9.694 -6.745 5.076) 12.854 11.672 ( 2.646 4.405 -0.833) 5.206 12.005 ( -3.115 -4.897 -1.603) 6.021 12.377 ( -4.956 -13.619 4.776) 15.259 15.933 ( 2.669 8.323 0.195) 8.743 17.054 ( -5.204 1.653 -1.188) 5.588 17.303 ( 4.094 -5.190 -0.987) 6.684 19.147 ( 0.206 3.533 0.132) 3.541 19.348 ( 0.301 -2.306 0.783) 2.454 39.289 ( 0.091 -0.630 0.160) 0.657 61.870 ( -3.004 -5.174 0.826) 6.040 ======================= Grid point 614 (130/162) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 772 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.300 ( -1.456 5.001 -2.508) 5.781 3.514 ( -0.796 -2.510 -0.460) 2.673 4.147 ( -7.257 13.520 12.227) 19.620 4.855 ( -6.429 13.335 -8.196) 16.921 5.549 ( 0.296 -1.898 1.017) 2.174 5.702 ( 4.963 -9.100 1.466) 10.468 6.433 ( -1.720 2.649 3.904) 5.022 6.618 ( 2.126 -3.589 1.401) 4.400 7.306 ( -6.827 7.763 -3.909) 11.052 7.685 ( -9.066 -4.920 1.556) 10.432 7.766 ( 15.183 -1.115 -2.530) 15.432 11.719 ( -4.971 5.781 0.901) 7.677 11.952 ( 0.910 -1.587 -1.606) 2.434 12.259 ( 7.466 -10.920 4.185) 13.874 16.001 ( -3.227 5.444 0.199) 6.332 17.006 ( -3.394 4.724 -0.456) 5.835 17.321 ( 5.022 -7.393 -2.014) 9.162 19.168 ( -2.001 3.433 0.172) 3.977 19.338 ( 1.736 -2.889 0.739) 3.451 39.286 ( 0.375 -0.657 0.132) 0.768 61.819 ( 0.995 -1.688 0.728) 2.090 ======================= Grid point 616 (131/162) ======================= q-point: (-0.56 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.237 ( -7.445 -0.416 -2.086) 7.743 3.535 ( 1.646 3.327 -0.233) 3.720 4.030 ( -16.200 4.551 10.089) 19.620 4.789 ( -12.224 5.708 -8.133) 15.753 5.534 ( -1.205 0.103 1.821) 2.186 5.674 ( 1.025 -6.606 1.819) 6.929 6.401 ( -3.537 0.942 3.524) 5.081 6.644 ( 3.172 -1.398 1.443) 3.754 7.266 ( -7.565 9.217 -4.294) 12.673 7.488 ( -6.818 -5.706 -2.555) 9.250 7.998 ( 12.847 -2.806 2.641) 13.413 11.641 ( -6.433 2.544 -0.005) 6.918 12.005 ( 5.794 0.257 -1.581) 6.011 12.396 ( 14.841 -4.130 4.182) 15.962 15.931 ( -8.646 2.013 0.248) 8.881 17.034 ( -0.100 6.185 -0.589) 6.214 17.325 ( 3.850 -7.171 -1.641) 8.303 19.147 ( -3.168 1.607 0.143) 3.555 19.349 ( 1.947 -1.549 0.733) 2.594 39.289 ( 0.494 -0.384 0.163) 0.646 61.870 ( 6.016 -0.031 0.812) 6.071 ======================= Grid point 630 (132/162) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.355 ( 2.750 5.946 -1.717) 6.772 3.485 ( -1.902 -4.821 -1.267) 5.335 4.293 ( 4.448 7.849 15.339) 17.795 5.008 ( 3.967 7.940 -10.723) 13.920 5.545 ( 1.096 -1.589 1.475) 2.429 5.569 ( -3.512 -3.506 0.850) 5.035 6.472 ( 2.016 3.383 3.995) 5.610 6.569 ( -2.160 -3.703 2.627) 5.028 7.472 ( 4.535 4.543 -3.927) 7.524 7.544 ( 2.917 5.089 -3.486) 6.823 7.757 ( -7.160 -8.982 1.353) 11.566 11.818 ( 6.053 9.218 1.919) 11.193 11.936 ( -1.049 -1.828 -1.951) 2.872 12.111 ( -7.603 -12.109 3.873) 14.813 16.058 ( 2.078 3.557 0.339) 4.134 17.093 ( 1.805 2.251 -1.238) 3.140 17.205 ( -2.878 -4.067 -1.493) 5.202 19.215 ( 1.796 3.084 0.316) 3.583 19.296 ( -1.572 -2.674 0.572) 3.155 39.280 ( -0.155 -0.270 0.019) 0.312 61.802 ( -0.971 -1.673 0.861) 2.117 ======================= Grid point 813 (133/162) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 0.000 -0.000 0.000) 0.000 0.493 ( 0.000 -0.000 0.000) 0.000 2.819 ( 0.000 -0.000 0.000) 0.000 2.819 ( -0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 -0.000) 0.000 5.902 ( 0.000 0.000 0.000) 0.000 5.902 ( -0.000 -0.000 0.000) 0.000 6.573 ( 0.000 -0.000 0.000) 0.000 6.573 ( -0.000 0.000 0.000) 0.000 10.072 ( 0.000 -0.000 0.000) 0.000 13.443 ( 0.000 0.000 0.000) 0.000 13.443 ( 0.000 0.000 0.000) 0.000 14.909 ( 0.000 0.000 0.000) 0.000 15.359 ( 0.000 -0.000 0.000) 0.000 15.359 ( 0.000 0.000 0.000) 0.000 16.931 ( -0.000 0.000 0.000) 0.000 18.888 ( 0.000 -0.000 0.000) 0.000 18.888 ( 0.000 0.000 0.000) 0.000 39.368 ( -0.000 0.000 0.000) 0.000 67.059 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 815 (134/162) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 17.454 10.077 3.007) 20.377 1.032 ( 33.789 19.508 -2.152) 39.076 2.664 ( -7.359 -4.249 0.911) 8.546 2.854 ( 3.081 1.779 -0.660) 3.618 3.375 ( 19.047 10.997 -0.051) 21.994 4.368 ( 1.668 0.963 -0.244) 1.941 5.909 ( 0.619 0.358 -0.622) 0.948 5.947 ( 3.882 2.241 0.270) 4.491 6.603 ( 2.488 1.436 0.826) 2.989 6.804 ( 18.406 10.627 -0.576) 21.261 9.721 ( -27.006 -15.592 -0.102) 31.184 13.405 ( -3.301 -1.906 -0.790) 3.893 13.554 ( 6.214 3.588 1.134) 7.265 15.005 ( -26.059 -15.045 0.124) 30.091 15.176 ( 19.699 11.373 -2.696) 22.906 15.357 ( -0.152 -0.088 0.593) 0.619 16.961 ( 2.541 1.467 1.602) 3.343 18.892 ( 0.355 0.205 -0.034) 0.411 18.948 ( 4.609 2.661 0.041) 5.322 39.335 ( -2.472 -1.427 -0.000) 2.854 66.670 ( -31.858 -18.393 0.001) 36.787 ======================= Grid point 817 (135/162) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 19.700 11.374 2.987) 22.943 1.823 ( 33.621 19.411 -2.056) 38.877 2.547 ( -2.764 -1.596 2.872) 4.294 2.962 ( 6.282 3.627 -1.035) 7.327 3.870 ( 23.178 13.382 0.400) 26.767 4.443 ( 5.137 2.966 -2.079) 6.285 5.931 ( 1.380 0.797 -1.048) 1.907 6.073 ( 6.868 3.965 -0.460) 7.943 6.682 ( 4.260 2.460 1.438) 5.125 7.321 ( 24.377 14.074 -0.364) 28.150 8.996 ( -33.393 -19.279 -0.819) 38.568 13.289 ( -6.718 -3.879 -1.264) 7.860 13.620 ( -1.064 -0.614 5.179) 5.323 14.214 ( -38.115 -22.006 -7.206) 44.598 15.356 ( 0.153 0.088 0.906) 0.924 15.774 ( 27.232 15.723 -5.358) 31.898 17.048 ( 5.161 2.980 7.436) 9.530 18.904 ( 0.647 0.374 -0.052) 0.749 19.070 ( 5.524 3.190 0.286) 6.385 39.277 ( -2.188 -1.263 -0.002) 2.526 65.728 ( -46.759 -26.996 0.018) 53.992 ======================= Grid point 819 (136/162) ======================= q-point: ( 0.19 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 18.280 10.554 2.281) 21.231 2.521 ( 9.507 5.489 -14.793) 18.421 2.563 ( 21.102 12.183 18.591) 30.649 3.141 ( 9.087 5.246 -1.087) 10.549 4.404 ( 22.026 12.717 4.675) 25.859 4.621 ( 10.965 6.331 -8.400) 15.195 5.973 ( 2.259 1.304 -1.197) 2.870 6.251 ( 8.251 4.764 -1.613) 9.663 6.791 ( 4.938 2.851 1.743) 5.962 7.848 ( 19.572 11.300 1.121) 22.628 8.260 ( -28.735 -16.590 -2.735) 33.293 13.097 ( -9.953 -5.747 -1.287) 11.565 13.280 ( -33.839 -19.537 6.341) 39.585 13.602 ( -7.626 -4.403 -9.701) 13.102 15.368 ( 0.981 0.566 0.830) 1.404 16.302 ( 17.402 10.047 -10.069) 22.476 17.206 ( 8.438 4.872 13.014) 16.258 18.921 ( 0.829 0.478 -0.046) 0.958 19.192 ( 4.957 2.862 0.797) 5.779 39.247 ( -0.337 -0.194 -0.007) 0.389 64.637 ( -46.176 -26.660 0.073) 53.319 ======================= Grid point 821 (137/162) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 15.726 9.079 1.620) 18.230 2.609 ( 4.904 2.831 3.955) 6.907 3.144 ( 21.997 12.700 1.710) 25.457 3.371 ( 10.608 6.125 -0.976) 12.288 4.808 ( 14.199 8.198 5.179) 17.195 5.001 ( 20.290 11.715 -10.327) 25.604 6.034 ( 3.031 1.750 -1.118) 3.674 6.439 ( 7.720 4.457 -2.585) 9.281 6.902 ( 4.588 2.649 1.756) 5.582 7.629 ( -21.705 -12.531 -4.237) 25.418 8.269 ( 12.801 7.390 2.922) 15.067 12.546 ( -27.846 -16.077 -2.608) 32.260 12.838 ( -12.240 -7.067 -0.978) 14.167 13.440 ( -7.631 -4.406 -1.054) 8.875 15.402 ( 1.947 1.124 0.495) 2.302 16.582 ( 7.885 4.552 -9.891) 13.444 17.410 ( 8.454 4.881 12.358) 15.749 18.941 ( 0.876 0.506 -0.022) 1.012 19.297 ( 4.135 2.388 1.164) 4.915 39.258 ( 1.144 0.660 -0.018) 1.321 63.655 ( -38.405 -22.173 0.154) 44.346 ======================= Grid point 823 (138/162) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( 12.500 7.217 1.159) 14.480 2.745 ( 6.644 3.836 4.915) 9.111 3.552 ( 13.318 7.689 0.170) 15.379 3.615 ( 10.301 5.947 -0.800) 11.921 5.131 ( 13.840 7.990 1.363) 16.039 5.453 ( 18.367 10.604 -6.302) 22.125 6.109 ( 3.357 1.938 -0.915) 3.983 6.588 ( 4.880 2.817 -2.008) 5.982 6.997 ( 3.597 2.077 1.530) 4.426 7.257 ( -9.943 -5.740 -8.483) 14.275 8.461 ( 3.698 2.135 7.735) 8.835 12.023 ( -17.509 -10.109 -5.643) 20.991 12.547 ( -12.684 -7.323 -0.579) 14.657 13.250 ( -8.582 -4.955 1.737) 10.060 15.454 ( 2.525 1.458 0.144) 2.919 16.710 ( 3.912 2.259 -6.840) 8.197 17.568 ( 5.093 2.940 8.397) 10.251 18.961 ( 0.791 0.456 0.006) 0.913 19.381 ( 3.181 1.836 1.129) 3.842 39.291 ( 1.612 0.931 -0.031) 1.861 62.883 ( -28.558 -16.488 0.216) 32.976 ======================= Grid point 825 (139/162) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( 8.697 5.021 0.790) 10.074 2.900 ( 6.433 3.714 4.418) 8.643 3.761 ( 5.196 3.000 -1.269) 6.132 3.831 ( 8.150 4.705 -0.555) 9.427 5.424 ( 11.035 6.371 0.406) 12.748 5.836 ( 14.731 8.505 -4.250) 17.532 6.183 ( 2.944 1.700 -0.659) 3.463 6.662 ( 1.927 1.113 0.410) 2.263 7.066 ( 2.387 1.378 1.123) 2.977 7.166 ( 1.044 0.603 -12.695) 12.752 8.449 ( -4.156 -2.400 11.843) 12.779 11.732 ( -8.194 -4.731 -6.896) 11.708 12.273 ( -10.661 -6.155 -0.269) 12.313 13.057 ( -7.910 -4.567 3.002) 9.614 15.512 ( 2.364 1.365 -0.058) 2.730 16.780 ( 2.368 1.367 -4.086) 4.916 17.648 ( 2.074 1.197 4.853) 5.412 18.977 ( 0.593 0.343 0.022) 0.685 19.443 ( 2.129 1.229 0.801) 2.586 39.326 ( 1.312 0.757 -0.037) 1.515 62.340 ( -18.616 -10.748 0.212) 21.497 ======================= Grid point 827 (140/162) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 408 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.736 ( 4.460 2.575 0.409) 5.166 3.025 ( 4.114 2.375 2.780) 5.504 3.820 ( 0.694 0.401 -1.412) 1.624 3.979 ( 4.504 2.600 -0.272) 5.208 5.620 ( 5.792 3.344 0.097) 6.689 6.119 ( 9.410 5.433 -2.533) 11.157 6.239 ( 1.733 1.001 -0.353) 2.032 6.693 ( 0.763 0.440 1.237) 1.518 7.107 ( 1.181 0.682 0.593) 1.488 7.243 ( 4.335 2.503 -11.106) 12.183 8.313 ( -6.377 -3.682 10.768) 13.044 11.618 ( -2.423 -1.399 -4.968) 5.701 12.075 ( -6.146 -3.549 -0.093) 7.098 12.903 ( -4.999 -2.886 2.410) 6.256 15.557 ( 1.428 0.824 -0.082) 1.651 16.822 ( 1.259 0.727 -1.907) 2.398 17.676 ( 0.521 0.301 2.178) 2.259 18.987 ( 0.317 0.183 0.018) 0.366 19.479 ( 1.058 0.611 0.393) 1.284 39.349 ( 0.686 0.396 -0.026) 0.792 62.022 ( -9.125 -5.268 0.131) 10.537 ======================= Grid point 829 (141/162) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.788 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 0.000) 0.000 3.824 ( 0.000 0.000 0.000) 0.000 4.032 ( 0.000 0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 6.236 ( 0.000 0.000 -0.000) 0.000 6.259 ( 0.000 0.000 0.000) 0.000 6.699 ( 0.000 0.000 0.000) 0.000 7.121 ( 0.000 0.000 0.000) 0.000 7.306 ( 0.000 0.000 0.000) 0.000 8.225 ( 0.000 0.000 -0.000) 0.000 11.594 ( 0.000 0.000 0.000) 0.000 12.003 ( 0.000 0.000 0.000) 0.000 12.843 ( 0.000 0.000 0.000) 0.000 15.574 ( 0.000 0.000 0.000) 0.000 16.837 ( 0.000 0.000 0.000) 0.000 17.680 ( 0.000 0.000 -0.000) 0.000 18.991 ( 0.000 0.000 0.000) 0.000 19.491 ( 0.000 0.000 0.000) 0.000 39.357 ( 0.000 0.000 0.000) 0.000 61.917 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 849 (142/162) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 12.224 21.173 0.000) 24.449 1.600 ( 19.280 33.393 0.000) 38.559 2.564 ( -2.455 -4.253 0.000) 4.910 2.933 ( 3.492 6.049 0.000) 6.985 3.725 ( 12.830 22.222 0.000) 25.659 4.415 ( 2.298 3.980 -0.000) 4.596 5.925 ( 0.744 1.289 0.000) 1.488 6.031 ( 3.516 6.089 0.000) 7.031 6.661 ( 2.426 4.203 0.000) 4.853 7.168 ( 13.692 23.714 0.000) 27.383 9.202 ( -19.099 -33.080 0.000) 38.197 13.328 ( -3.382 -5.858 0.000) 6.764 13.622 ( 0.822 1.423 0.000) 1.643 14.452 ( -21.625 -37.455 -0.000) 43.250 15.299 ( 0.300 0.520 0.000) 0.601 15.658 ( 16.163 27.995 0.000) 32.326 17.013 ( 2.110 3.655 -0.000) 4.221 18.901 ( 0.366 0.634 0.000) 0.732 19.035 ( 3.155 5.464 0.000) 6.309 39.291 ( -1.456 -2.521 0.000) 2.911 66.011 ( -25.755 -44.608 0.000) 51.509 ======================= Grid point 851 (143/162) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 13.306 20.802 1.455) 24.736 2.276 ( 24.089 24.508 -2.012) 34.423 2.522 ( 0.384 -0.239 3.356) 3.386 3.090 ( 5.832 8.939 -0.544) 10.688 4.210 ( 17.915 19.779 1.237) 26.715 4.538 ( 6.178 6.639 -2.857) 9.508 5.960 ( 1.390 2.079 -0.632) 2.580 6.181 ( 6.113 6.664 -0.637) 9.065 6.762 ( 3.522 5.340 0.902) 6.460 7.665 ( 17.204 18.835 0.175) 25.511 8.508 ( -23.914 -27.662 -0.998) 36.579 13.166 ( -7.176 -9.089 -0.657) 11.599 13.563 ( -13.741 -9.661 15.500) 22.856 13.672 ( -17.835 -25.516 -17.242) 35.587 15.313 ( 2.571 -2.051 0.450) 3.319 16.216 ( 14.409 24.648 -5.137) 29.010 17.112 ( 5.723 3.199 6.738) 9.401 18.917 ( 0.574 0.902 -0.028) 1.069 19.148 ( 3.952 4.288 0.329) 5.841 39.252 ( -0.781 -0.942 -0.003) 1.223 65.020 ( -35.978 -41.507 0.026) 54.929 ======================= Grid point 853 (144/162) ======================= q-point: ( 0.19 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 11.288 19.955 1.443) 22.972 2.566 ( 3.360 2.935 1.489) 4.703 2.894 ( 22.601 16.738 2.169) 28.207 3.307 ( 7.452 11.165 -0.594) 13.436 4.677 ( 13.389 13.765 8.175) 20.871 4.795 ( 15.819 11.227 -11.784) 22.697 6.015 ( 2.073 2.883 -0.851) 3.652 6.362 ( 7.008 6.171 -1.715) 9.494 6.879 ( 3.332 5.871 1.307) 6.876 7.832 ( -18.913 -19.065 -1.661) 26.906 8.132 ( 11.842 10.160 0.529) 15.612 12.777 ( -21.918 -25.041 -0.792) 33.288 12.999 ( -14.957 -8.490 -0.422) 17.204 13.491 ( -4.868 -6.694 -2.328) 8.598 15.351 ( 3.542 -0.951 0.461) 3.697 16.584 ( 4.580 16.166 -9.552) 19.328 17.279 ( 9.941 2.273 11.644) 15.478 18.938 ( 0.606 1.162 -0.027) 1.310 19.253 ( 3.868 3.051 0.794) 4.990 39.248 ( 0.575 0.393 -0.009) 0.696 64.022 ( -34.887 -33.432 0.091) 48.320 ======================= Grid point 855 (145/162) ======================= q-point: ( 0.25 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( 8.290 18.818 1.014) 20.588 2.683 ( 5.392 4.797 3.646) 8.086 3.368 ( 16.610 9.316 0.550) 19.052 3.563 ( 7.945 13.011 -0.020) 15.245 4.993 ( 11.914 10.037 2.490) 15.776 5.235 ( 18.869 11.272 -7.053) 23.083 6.087 ( 2.501 3.526 -0.816) 4.400 6.531 ( 5.814 4.538 -2.205) 7.698 6.986 ( 2.190 5.468 1.219) 6.015 7.372 ( -13.015 -12.209 -5.271) 18.607 8.394 ( 7.337 4.600 4.708) 9.857 12.193 ( -18.024 -18.202 -3.823) 25.900 12.695 ( -12.811 -7.732 -0.601) 14.975 13.319 ( -6.637 -7.508 0.603) 10.040 15.415 ( 3.703 1.067 0.198) 3.859 16.737 ( -0.381 9.678 -8.059) 12.600 17.464 ( 8.853 0.531 9.731) 13.166 18.960 ( 0.466 1.374 -0.008) 1.451 19.341 ( 3.456 1.922 1.007) 4.080 39.273 ( 1.414 0.849 -0.022) 1.649 63.180 ( -28.654 -24.531 0.165) 37.720 ======================= Grid point 857 (146/162) ======================= q-point: ( 0.31 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.590 ( 4.474 17.493 0.389) 18.060 2.835 ( 5.992 5.147 4.197) 8.945 3.654 ( 9.602 3.572 -0.982) 10.292 3.816 ( 5.511 12.845 0.388) 13.982 5.291 ( 11.789 7.647 0.656) 14.068 5.640 ( 16.760 7.732 -4.741) 19.057 6.167 ( 2.351 3.855 -0.683) 4.567 6.637 ( 2.644 2.041 -0.514) 3.379 7.048 ( 0.574 1.671 -1.446) 2.283 7.184 ( -1.490 0.055 -7.534) 7.680 8.464 ( -0.455 -2.012 9.347) 9.572 11.813 ( -9.608 -10.229 -5.974) 15.253 12.403 ( -11.861 -7.189 -0.337) 13.874 13.123 ( -6.934 -7.815 2.345) 10.708 15.494 ( 2.852 3.084 -0.050) 4.200 16.797 ( -0.908 5.594 -5.146) 7.655 17.583 ( 5.469 -1.302 6.157) 8.337 18.980 ( 0.184 1.507 0.010) 1.519 19.409 ( 2.804 0.887 0.865) 3.066 39.307 ( 1.529 0.587 -0.033) 1.638 62.550 ( -20.685 -16.344 0.200) 26.364 ======================= Grid point 859 (147/162) ======================= q-point: ( 0.38 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.794 ( -0.034 15.603 -0.079) 15.603 2.979 ( 4.900 4.224 3.525) 7.368 3.786 ( 3.779 0.531 -1.353) 4.049 3.996 ( 1.712 10.719 0.114) 10.856 5.530 ( 8.583 4.115 0.147) 9.519 5.959 ( 13.290 3.495 -3.024) 14.071 6.241 ( 1.581 4.110 -0.609) 4.446 6.678 ( 1.130 0.488 1.277) 1.774 7.074 ( 1.919 -0.132 -3.871) 4.323 7.245 ( 2.419 6.931 -7.842) 10.742 8.362 ( -5.368 -6.415 11.728) 14.405 11.639 ( -3.096 -4.146 -5.944) 7.881 12.160 ( -8.575 -5.182 -0.136) 10.021 12.939 ( -5.095 -7.263 2.761) 9.292 15.567 ( 1.030 4.397 -0.135) 4.518 16.827 ( -0.359 2.826 -2.786) 3.984 17.635 ( 3.014 -2.347 3.253) 5.017 18.995 ( -0.187 1.535 0.017) 1.547 19.455 ( 1.995 -0.018 0.536) 2.066 39.334 ( 1.198 0.026 -0.031) 1.199 62.138 ( -12.330 -9.269 0.164) 15.426 ======================= Grid point 861 (148/162) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.897 ( -4.558 13.061 -0.073) 13.834 3.072 ( 1.623 2.322 1.406) 3.162 3.819 ( 0.562 -0.198 -0.668) 0.895 4.089 ( -1.841 8.017 0.013) 8.226 5.658 ( 3.466 0.469 0.016) 3.498 6.143 ( 6.605 -2.222 -0.939) 7.032 6.302 ( 0.203 4.205 -0.529) 4.243 6.690 ( 0.437 -0.737 0.847) 1.205 7.099 ( 1.183 -0.679 -1.297) 1.882 7.359 ( 0.185 8.223 -5.180) 9.720 8.209 ( -2.438 -6.657 6.560) 9.659 11.591 ( -0.297 -0.980 -2.575) 2.771 12.020 ( -3.112 -1.981 -0.028) 3.689 12.822 ( -0.671 -5.305 1.288) 5.500 15.610 ( -1.267 4.516 -0.065) 4.691 16.842 ( -0.212 1.149 -0.882) 1.464 17.651 ( 1.895 -2.730 1.006) 3.472 19.004 ( -0.588 1.441 0.008) 1.557 19.478 ( 1.096 -0.759 0.176) 1.345 39.348 ( 0.691 -0.498 -0.013) 0.852 61.935 ( -3.900 -3.304 0.063) 5.112 ======================= Grid point 883 (149/162) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( 12.756 22.093 0.000) 25.511 2.553 ( 2.039 3.532 0.000) 4.079 2.764 ( 13.729 23.780 -0.000) 27.458 3.305 ( 7.099 12.296 0.000) 14.198 4.628 ( 12.303 21.310 -0.000) 24.607 4.710 ( 6.135 10.626 0.000) 12.270 6.013 ( 1.843 3.192 0.000) 3.686 6.330 ( 4.629 8.018 0.000) 9.259 6.884 ( 3.798 6.578 0.000) 7.596 7.891 ( -10.184 -17.640 0.000) 20.369 8.086 ( 4.133 7.159 -0.000) 8.266 12.835 ( -15.404 -26.680 0.000) 30.807 13.105 ( -10.200 -17.667 0.000) 20.400 13.493 ( -3.843 -6.656 -0.000) 7.685 15.305 ( 0.782 1.355 0.000) 1.564 16.655 ( 10.194 17.657 0.000) 20.389 17.181 ( 2.427 4.203 -0.000) 4.854 18.939 ( 0.744 1.289 0.000) 1.489 19.233 ( 2.372 4.109 0.000) 4.744 39.245 ( 0.181 0.314 0.000) 0.363 64.161 ( -24.786 -42.931 0.000) 49.572 ======================= Grid point 885 (150/162) ======================= q-point: ( 0.19 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( 9.331 22.694 0.620) 24.545 2.659 ( 4.147 6.674 0.764) 7.895 3.200 ( 14.376 13.497 0.695) 19.731 3.573 ( 7.941 15.227 0.130) 17.174 4.938 ( 7.456 12.546 3.364) 14.977 5.055 ( 15.395 14.020 -5.320) 21.491 6.086 ( 2.302 4.170 -0.317) 4.773 6.488 ( 5.015 6.238 -0.946) 8.060 7.012 ( 2.768 7.013 0.438) 7.553 7.445 ( -12.440 -17.817 -1.670) 21.795 8.326 ( 6.918 7.817 1.468) 10.541 12.278 ( -16.058 -23.657 -1.308) 28.622 12.810 ( -10.238 -10.708 -0.225) 14.816 13.337 ( -5.201 -8.687 -0.021) 10.126 15.363 ( 3.506 2.535 0.093) 4.327 16.883 ( -0.994 12.749 -6.294) 14.252 17.299 ( 8.518 0.054 7.054) 11.059 18.967 ( 0.683 1.728 -0.009) 1.858 19.309 ( 2.558 2.547 0.409) 3.632 39.262 ( 0.888 0.922 -0.008) 1.280 63.357 ( -24.011 -32.131 0.061) 40.111 ======================= Grid point 887 (151/162) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( 5.824 18.856 1.031) 19.762 2.821 ( 3.645 12.328 0.908) 12.888 3.515 ( 11.224 5.523 0.193) 12.511 3.865 ( 6.577 16.556 0.882) 17.836 5.194 ( 8.879 9.844 1.010) 13.295 5.436 ( 15.382 8.611 -4.038) 18.085 6.172 ( 2.320 4.834 -0.399) 5.376 6.613 ( 3.316 3.566 -0.734) 4.925 7.085 ( -2.449 1.912 -2.906) 4.254 7.194 ( -0.935 -2.884 -1.739) 3.496 8.439 ( 1.545 -0.143 4.963) 5.200 11.858 ( -9.989 -14.551 -3.408) 17.976 12.524 ( -11.045 -9.399 -0.224) 14.504 13.145 ( -6.118 -9.832 1.161) 11.638 15.469 ( 4.276 4.592 -0.058) 6.275 16.924 ( -5.023 8.401 -5.599) 11.276 17.439 ( 8.356 -2.720 6.389) 10.864 18.996 ( 0.341 2.174 -0.007) 2.200 19.371 ( 2.493 1.033 0.581) 2.761 39.289 ( 1.198 0.648 -0.019) 1.362 62.710 ( -19.462 -22.002 0.121) 29.375 ======================= Grid point 889 (152/162) ======================= q-point: ( 0.31 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.935 ( 5.308 7.587 2.068) 9.487 3.022 ( -1.657 22.190 -0.603) 22.260 3.706 ( 6.882 1.918 -0.107) 7.145 4.102 ( 2.031 15.324 1.049) 15.494 5.425 ( 8.460 5.662 0.139) 10.181 5.752 ( 14.051 3.368 -2.978) 14.753 6.258 ( 1.870 5.090 -0.461) 5.442 6.670 ( 0.872 1.133 1.175) 1.850 7.056 ( 0.409 0.717 -7.907) 7.950 7.263 ( 3.361 5.956 -1.304) 6.962 8.379 ( -4.286 -6.383 8.730) 11.633 11.642 ( -3.436 -6.351 -4.808) 8.675 12.258 ( -9.531 -7.406 -0.116) 12.071 12.941 ( -5.501 -10.413 2.108) 11.964 15.591 ( 2.944 6.655 -0.191) 7.280 16.906 ( -4.365 4.867 -3.339) 7.341 17.525 ( 5.770 -4.272 3.881) 8.161 19.020 ( -0.204 2.515 -0.001) 2.523 19.415 ( 2.221 -0.307 0.486) 2.294 39.313 ( 1.155 -0.064 -0.025) 1.157 62.250 ( -13.348 -13.389 0.136) 18.906 ======================= Grid point 891 (153/162) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.068 ( 2.851 4.811 1.935) 5.918 3.169 ( -6.198 20.278 -1.332) 21.246 3.801 ( 2.258 1.689 0.007) 2.820 4.239 ( -2.515 13.303 0.612) 13.553 5.585 ( 5.649 1.423 -0.058) 5.826 5.974 ( 10.292 -1.832 -1.521) 10.564 6.335 ( 1.075 4.857 -0.648) 5.017 6.678 ( -0.000 -0.644 1.550) 1.678 7.086 ( 0.677 1.667 -5.006) 5.320 7.412 ( 4.655 9.180 -4.698) 11.314 8.195 ( -6.063 -10.178 9.335) 15.082 11.585 ( -0.058 -0.874 -3.785) 3.885 12.065 ( -5.478 -4.379 -0.027) 7.014 12.767 ( -2.101 -9.915 1.875) 10.308 15.689 ( -0.174 7.668 -0.162) 7.671 16.881 ( -2.570 2.474 -1.514) 3.875 17.561 ( 3.963 -4.967 1.770) 6.596 19.037 ( -0.840 2.643 0.002) 2.773 19.441 ( 1.774 -1.340 0.258) 2.238 39.327 ( 0.954 -0.744 -0.018) 1.210 61.979 ( -6.577 -6.506 0.089) 9.251 ======================= Grid point 893 (154/162) ======================= q-point: ( 0.44 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.120 ( -1.428 2.474 0.000) 2.856 3.215 ( -9.854 17.067 0.000) 19.707 3.827 ( -1.011 1.751 -0.000) 2.022 4.284 ( -6.387 11.063 0.000) 12.774 5.642 ( 1.138 -1.970 0.000) 2.275 6.056 ( 3.746 -6.489 0.000) 7.492 6.374 ( -1.730 2.997 -0.000) 3.461 6.670 ( 0.590 -1.023 0.000) 1.181 7.100 ( -0.594 1.028 0.000) 1.187 7.530 ( -4.433 7.679 -0.000) 8.866 8.059 ( 4.419 -7.654 0.000) 8.838 11.586 ( -0.334 0.578 -0.000) 0.668 11.994 ( 0.432 -0.748 0.000) 0.864 12.695 ( 4.154 -7.195 0.000) 8.308 15.727 ( -3.891 6.739 0.000) 7.782 16.870 ( -1.106 1.916 0.000) 2.213 17.570 ( 3.071 -5.319 0.000) 6.142 19.043 ( -1.435 2.485 0.000) 2.869 19.450 ( 1.142 -1.977 0.000) 2.283 39.331 ( 0.653 -1.131 0.000) 1.306 61.890 ( 0.747 -1.294 0.000) 1.494 ======================= Grid point 919 (155/162) ======================= q-point: ( 0.19 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.737 ( 6.466 11.200 0.000) 12.932 2.896 ( 10.956 18.976 0.000) 21.911 3.427 ( 5.419 9.386 -0.000) 10.839 3.895 ( 9.429 16.332 -0.000) 18.858 5.177 ( 6.448 11.169 0.000) 12.897 5.329 ( 7.597 13.158 0.000) 15.193 6.177 ( 2.789 4.831 0.000) 5.578 6.601 ( 2.745 4.754 0.000) 5.489 7.144 ( 3.392 5.874 0.000) 6.783 7.163 ( -5.521 -9.562 0.000) 11.042 8.423 ( 0.955 1.654 0.000) 1.910 11.871 ( -9.493 -16.443 0.000) 18.986 12.576 ( -7.231 -12.525 0.000) 14.462 13.147 ( -5.955 -10.314 0.000) 11.910 15.452 ( 3.550 6.149 0.000) 7.100 17.056 ( 2.238 3.876 0.000) 4.476 17.309 ( 1.071 1.855 -0.000) 2.142 19.005 ( 1.162 2.012 0.000) 2.323 19.353 ( 1.054 1.825 0.000) 2.107 39.282 ( 0.551 0.954 0.000) 1.101 62.770 ( -15.186 -26.302 0.000) 30.371 ======================= Grid point 921 (156/162) ======================= q-point: ( 0.25 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.919 ( 5.033 7.798 1.047) 9.340 3.269 ( 3.344 25.498 -1.927) 25.789 3.591 ( 7.952 2.169 1.324) 8.348 4.196 ( 6.050 16.023 0.776) 17.145 5.374 ( 5.227 7.959 0.225) 9.525 5.574 ( 9.998 5.274 -1.612) 11.418 6.273 ( 2.460 5.174 -0.148) 5.731 6.667 ( 1.075 1.721 0.540) 2.100 7.069 ( -0.499 0.814 -5.045) 5.135 7.251 ( 3.325 4.181 1.576) 5.570 8.386 ( -3.198 -5.189 3.119) 6.847 11.636 ( -3.949 -7.262 -1.843) 8.469 12.326 ( -8.102 -10.167 -0.040) 13.000 12.930 ( -6.298 -11.703 0.770) 13.312 15.597 ( 4.605 8.005 -0.098) 9.235 17.053 ( -5.665 4.195 -2.768) 7.574 17.370 ( 5.978 -3.673 3.021) 7.639 19.045 ( 0.672 2.686 -0.008) 2.769 19.382 ( 1.213 0.076 0.203) 1.232 39.297 ( 0.594 0.173 -0.009) 0.619 62.319 ( -11.900 -16.873 0.052) 20.647 ======================= Grid point 923 (157/162) ======================= q-point: ( 0.31 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.069 ( 3.745 6.753 1.492) 7.865 3.458 ( -4.698 15.688 -3.744) 16.798 3.781 ( 6.402 9.682 2.396) 11.852 4.407 ( 0.445 14.752 1.204) 14.808 5.514 ( 4.463 3.243 -0.189) 5.520 5.772 ( 10.306 -1.364 -1.432) 10.494 6.361 ( 1.695 5.028 -0.384) 5.320 6.676 ( -0.413 -0.682 1.509) 1.706 7.114 ( 0.198 5.362 -7.062) 8.869 7.375 ( 7.041 4.700 0.395) 8.475 8.216 ( -7.412 -9.763 5.927) 13.615 11.578 ( 0.437 0.198 -2.794) 2.835 12.112 ( -6.229 -7.004 -0.013) 9.373 12.709 ( -4.602 -12.755 1.376) 13.629 15.752 ( 2.855 9.151 -0.167) 9.587 16.984 ( -5.820 3.048 -1.744) 6.798 17.422 ( 5.392 -5.876 1.987) 8.218 19.079 ( -0.248 3.269 -0.012) 3.278 19.397 ( 1.422 -1.484 0.196) 2.065 39.305 ( 0.618 -0.623 -0.012) 0.878 62.023 ( -7.348 -9.268 0.062) 11.828 ======================= Grid point 925 (158/162) ======================= q-point: ( 0.38 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.169 ( 0.305 5.248 0.905) 5.335 3.482 ( -4.467 7.495 -1.793) 8.908 3.940 ( -3.455 14.991 0.854) 15.408 4.507 ( -4.733 13.003 0.603) 13.851 5.590 ( 2.774 -0.877 -0.146) 2.913 5.889 ( 7.499 -6.704 -0.523) 10.072 6.424 ( -0.046 3.947 -0.417) 3.970 6.653 ( -0.228 -1.653 0.919) 1.906 7.148 ( -1.917 4.632 -2.634) 5.663 7.590 ( 8.542 8.216 -3.311) 12.306 7.965 ( -6.878 -12.552 5.646) 15.386 11.614 ( -0.092 3.837 -1.488) 4.117 11.987 ( -1.889 -3.388 0.011) 3.879 12.548 ( 1.344 -11.916 0.830) 12.020 15.856 ( -1.558 8.513 -0.084) 8.655 16.930 ( -3.383 2.744 -0.552) 4.391 17.442 ( 4.440 -6.783 0.649) 8.133 19.099 ( -1.365 3.424 -0.005) 3.687 19.403 ( 1.568 -2.473 0.076) 2.929 39.308 ( 0.670 -1.085 -0.006) 1.275 61.878 ( -2.018 -3.705 0.027) 4.219 ======================= Grid point 953 (159/162) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.071 ( 4.272 7.400 0.000) 8.545 3.586 ( -0.246 -0.426 0.000) 0.492 3.775 ( 12.863 22.279 0.000) 25.726 4.482 ( 7.057 12.224 -0.000) 14.115 5.503 ( 2.697 4.671 -0.000) 5.393 5.652 ( 1.673 2.898 0.000) 3.346 6.373 ( 2.678 4.639 0.000) 5.357 6.676 ( -0.475 -0.823 -0.000) 0.950 7.156 ( 4.157 7.201 0.000) 8.315 7.317 ( 1.610 2.789 0.000) 3.221 8.235 ( -5.690 -9.856 -0.000) 11.380 11.575 ( 0.541 0.937 0.000) 1.082 12.132 ( -5.121 -8.870 0.000) 10.242 12.683 ( -7.402 -12.821 0.000) 14.805 15.772 ( 5.246 9.086 0.000) 10.492 17.083 ( -0.664 -1.150 0.000) 1.328 17.314 ( -0.949 -1.644 0.000) 1.898 19.100 ( 1.575 2.728 0.000) 3.151 19.375 ( -0.410 -0.711 0.000) 0.821 39.296 ( -0.128 -0.221 0.000) 0.255 62.041 ( -6.342 -10.984 0.000) 12.684 ======================= Grid point 955 (160/162) ======================= q-point: ( 0.31 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 768 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.206 ( 2.685 6.825 0.599) 7.359 3.545 ( -1.966 -2.102 -1.209) 3.122 4.159 ( 4.002 22.429 0.408) 22.787 4.670 ( 0.949 11.080 0.777) 11.147 5.556 ( 0.458 1.052 -0.307) 1.188 5.699 ( 5.373 -5.680 -0.331) 7.826 6.453 ( 1.430 4.144 -0.270) 4.392 6.644 ( -0.983 -2.261 0.647) 2.549 7.263 ( -3.333 9.127 -3.518) 10.334 7.443 ( 11.961 2.263 1.010) 12.215 8.001 ( -8.762 -11.527 2.259) 14.654 11.652 ( 2.537 7.035 -0.940) 7.537 11.988 ( -3.072 -5.188 0.009) 6.029 12.437 ( -4.483 -14.318 0.565) 15.014 15.934 ( 2.557 8.484 -0.058) 8.861 17.034 ( -4.517 2.140 -0.596) 5.034 17.299 ( 3.338 -6.186 0.660) 7.061 19.148 ( 0.186 3.634 -0.010) 3.639 19.357 ( 0.371 -2.477 0.047) 2.505 39.291 ( 0.115 -0.729 -0.003) 0.738 61.880 ( -3.128 -5.205 0.015) 6.072 ======================= Grid point 957 (161/162) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.273 ( -2.813 4.872 0.000) 5.626 3.508 ( 1.198 -2.075 0.000) 2.397 4.314 ( -10.510 18.204 0.000) 21.020 4.733 ( -5.128 8.882 -0.000) 10.256 5.561 ( 0.880 -1.525 0.000) 1.761 5.719 ( 5.484 -9.499 -0.000) 10.969 6.492 ( -1.612 2.792 -0.000) 3.224 6.618 ( 1.015 -1.758 0.000) 2.030 7.271 ( -4.483 7.764 0.000) 8.965 7.701 ( 5.177 -8.967 0.000) 10.354 7.731 ( -0.604 1.046 0.000) 1.208 11.731 ( -4.245 7.353 -0.000) 8.490 11.933 ( 1.089 -1.886 0.000) 2.178 12.306 ( 6.705 -11.614 0.000) 13.411 16.003 ( -3.245 5.621 0.000) 6.491 17.001 ( -2.565 4.443 0.000) 5.131 17.298 ( 4.288 -7.427 0.000) 8.576 19.170 ( -2.050 3.550 0.000) 4.100 19.346 ( 1.762 -3.051 0.000) 3.523 39.288 ( 0.449 -0.778 0.000) 0.898 61.827 ( 0.899 -1.558 0.000) 1.799 ======================= Grid point 989 (162/162) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.335 ( 3.318 5.747 0.000) 6.636 3.471 ( -2.617 -4.533 0.000) 5.234 4.525 ( 6.637 11.495 0.000) 13.273 4.828 ( 2.468 4.276 -0.000) 4.937 5.562 ( -0.470 -0.814 -0.000) 0.940 5.578 ( -2.389 -4.138 0.000) 4.778 6.525 ( 1.713 2.968 0.000) 3.427 6.595 ( -1.426 -2.470 -0.000) 2.853 7.431 ( 2.418 4.188 0.000) 4.836 7.496 ( 3.221 5.579 0.000) 6.442 7.775 ( -5.774 -10.000 -0.000) 11.548 11.839 ( 6.132 10.622 -0.000) 12.265 11.915 ( -1.110 -1.922 0.000) 2.220 12.155 ( -7.474 -12.945 0.000) 14.947 16.062 ( 2.087 3.614 0.000) 4.173 17.079 ( 1.375 2.382 0.000) 2.750 17.188 ( -2.530 -4.382 0.000) 5.060 19.219 ( 1.842 3.190 0.000) 3.684 19.302 ( -1.611 -2.790 0.000) 3.222 39.280 ( -0.183 -0.318 0.000) 0.367 61.812 ( -0.951 -1.648 0.000) 1.903 =================== 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 3/32256 10.0 1986.586 1986.586 299.494 -0.000 -0.000 0.000 3/32256 20.0 991.159 991.159 317.859 0.000 0.000 0.000 3/32256 30.0 491.248 491.248 189.380 0.000 0.000 0.000 3/32256 40.0 256.687 256.687 102.931 0.000 0.000 0.000 3/32256 50.0 151.209 151.209 62.098 0.000 0.000 0.000 3/32256 60.0 100.259 100.259 42.171 0.000 0.000 0.000 3/32256 70.0 72.848 72.848 31.278 0.000 0.000 0.000 3/32256 80.0 56.523 56.523 24.662 0.000 0.000 0.000 3/32256 90.0 45.956 45.956 20.296 0.000 0.000 0.000 3/32256 100.0 38.665 38.665 17.226 0.000 0.000 0.000 3/32256 110.0 33.433 33.433 14.960 0.000 0.000 0.000 3/32256 120.0 29.687 29.687 13.223 0.000 0.000 0.000 3/32256 130.0 27.276 27.276 11.851 0.000 0.000 0.000 3/32256 140.0 26.381 26.381 10.741 0.000 0.000 0.000 3/32256 150.0 27.468 27.468 9.825 0.000 0.000 0.000 3/32256 160.0 31.246 31.246 9.057 0.000 0.000 0.000 3/32256 170.0 38.605 38.605 8.403 0.000 0.000 0.000 3/32256 180.0 50.544 50.544 7.839 0.000 0.000 0.000 3/32256 190.0 68.093 68.093 7.349 0.000 0.000 0.000 3/32256 200.0 92.237 92.237 6.918 0.000 0.000 0.000 3/32256 210.0 123.856 123.856 6.537 0.000 0.000 0.000 3/32256 220.0 163.678 163.678 6.197 0.000 0.000 0.000 3/32256 230.0 212.250 212.250 5.891 0.000 0.000 0.000 3/32256 240.0 269.927 269.927 5.616 0.000 0.000 0.000 3/32256 250.0 336.868 336.868 5.366 0.000 0.000 0.000 3/32256 260.0 413.050 413.050 5.138 0.000 0.000 0.000 3/32256 270.0 498.286 498.286 4.929 0.000 0.000 0.000 3/32256 280.0 592.247 592.247 4.737 0.000 0.000 0.000 3/32256 290.0 694.486 694.486 4.560 0.000 0.000 0.000 3/32256 300.0 804.465 804.465 4.397 0.000 0.000 0.000 3/32256 310.0 921.577 921.577 4.245 0.000 0.000 0.000 3/32256 320.0 1045.169 1045.169 4.104 0.000 0.000 0.000 3/32256 330.0 1174.563 1174.563 3.972 0.000 0.000 0.000 3/32256 340.0 1309.067 1309.067 3.849 0.000 0.000 0.000 3/32256 350.0 1447.997 1447.997 3.734 0.000 0.000 0.000 3/32256 360.0 1590.682 1590.682 3.626 0.000 0.000 0.000 3/32256 370.0 1736.474 1736.474 3.525 0.000 0.000 0.000 3/32256 380.0 1884.759 1884.759 3.429 0.000 0.000 0.000 3/32256 390.0 2034.955 2034.955 3.339 0.000 0.000 0.000 3/32256 400.0 2186.520 2186.520 3.254 0.000 0.000 0.000 3/32256 410.0 2338.952 2338.952 3.173 0.000 0.000 0.000 3/32256 420.0 2491.792 2491.792 3.097 0.000 0.000 0.000 3/32256 430.0 2644.618 2644.618 3.025 0.000 0.000 0.000 3/32256 440.0 2797.051 2797.051 2.956 0.000 0.000 0.000 3/32256 450.0 2948.750 2948.750 2.891 0.000 0.000 0.000 3/32256 460.0 3099.410 3099.410 2.829 0.000 0.000 0.000 3/32256 470.0 3248.762 3248.762 2.769 0.000 0.000 0.000 3/32256 480.0 3396.569 3396.569 2.713 0.000 0.000 0.000 3/32256 490.0 3542.624 3542.624 2.659 0.000 0.000 0.000 3/32256 500.0 3686.750 3686.750 2.608 0.000 0.000 0.000 3/32256 510.0 3828.793 3828.793 2.559 0.000 0.000 0.000 3/32256 520.0 3968.626 3968.626 2.511 0.000 0.000 0.000 3/32256 530.0 4106.140 4106.140 2.466 0.000 0.000 0.000 3/32256 540.0 4241.249 4241.249 2.423 0.000 0.000 0.000 3/32256 550.0 4373.882 4373.882 2.382 0.000 0.000 0.000 3/32256 560.0 4503.985 4503.985 2.342 0.000 0.000 0.000 3/32256 570.0 4631.519 4631.519 2.303 0.000 0.000 0.000 3/32256 580.0 4756.457 4756.457 2.267 0.000 0.000 0.000 3/32256 590.0 4878.782 4878.782 2.231 0.000 0.000 0.000 3/32256 600.0 4998.489 4998.489 2.197 0.000 0.000 0.000 3/32256 610.0 5115.581 5115.581 2.164 0.000 0.000 0.000 3/32256 620.0 5230.068 5230.068 2.132 0.000 0.000 0.000 3/32256 630.0 5341.967 5341.967 2.101 0.000 0.000 0.000 3/32256 640.0 5451.301 5451.301 2.072 0.000 0.000 0.000 3/32256 650.0 5558.099 5558.099 2.043 0.000 0.000 0.000 3/32256 660.0 5662.392 5662.392 2.015 0.000 0.000 0.000 3/32256 670.0 5764.218 5764.218 1.988 0.000 0.000 0.000 3/32256 680.0 5863.614 5863.614 1.962 0.000 0.000 0.000 3/32256 690.0 5960.622 5960.622 1.937 0.000 0.000 0.000 3/32256 700.0 6055.286 6055.286 1.913 0.000 0.000 0.000 3/32256 710.0 6147.652 6147.652 1.889 0.000 0.000 0.000 3/32256 720.0 6237.765 6237.765 1.866 0.000 0.000 0.000 3/32256 730.0 6325.674 6325.674 1.843 0.000 0.000 0.000 3/32256 740.0 6411.426 6411.426 1.822 0.000 0.000 0.000 3/32256 750.0 6495.070 6495.070 1.800 0.000 0.000 0.000 3/32256 760.0 6576.655 6576.655 1.780 0.000 0.000 0.000 3/32256 770.0 6656.229 6656.229 1.760 0.000 0.000 0.000 3/32256 780.0 6733.842 6733.842 1.740 0.000 0.000 0.000 3/32256 790.0 6809.542 6809.542 1.721 0.000 0.000 0.000 3/32256 800.0 6883.377 6883.377 1.703 0.000 0.000 0.000 3/32256 810.0 6955.394 6955.394 1.685 0.000 0.000 0.000 3/32256 820.0 7025.640 7025.640 1.667 0.000 0.000 0.000 3/32256 830.0 7094.162 7094.162 1.650 0.000 0.000 0.000 3/32256 840.0 7161.004 7161.004 1.633 0.000 0.000 0.000 3/32256 850.0 7226.211 7226.211 1.616 0.000 0.000 0.000 3/32256 860.0 7289.827 7289.827 1.600 0.000 0.000 0.000 3/32256 870.0 7351.895 7351.895 1.585 0.000 0.000 0.000 3/32256 880.0 7412.456 7412.456 1.569 0.000 0.000 0.000 3/32256 890.0 7471.552 7471.552 1.554 0.000 0.000 0.000 3/32256 900.0 7529.222 7529.222 1.540 0.000 0.000 0.000 3/32256 910.0 7585.506 7585.506 1.525 0.000 0.000 0.000 3/32256 920.0 7640.441 7640.441 1.511 0.000 0.000 0.000 3/32256 930.0 7694.066 7694.066 1.497 0.000 0.000 0.000 3/32256 940.0 7746.415 7746.415 1.484 0.000 0.000 0.000 3/32256 950.0 7797.524 7797.524 1.471 0.000 0.000 0.000 3/32256 960.0 7847.428 7847.428 1.458 0.000 0.000 0.000 3/32256 970.0 7896.160 7896.160 1.445 0.000 0.000 0.000 3/32256 980.0 7943.752 7943.752 1.432 0.000 0.000 0.000 3/32256 990.0 7990.236 7990.236 1.420 0.000 0.000 0.000 3/32256 1000.0 8035.642 8035.642 1.408 0.000 0.000 0.000 3/32256 Thermal conductivity related properties were written into "kappa-m16166.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:13:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|