----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:39:49]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.060926607969114 -4.641755340000000 0.000000000000000 b 4.060926607969114 4.641755340000000 0.000000000000000 c -1.343143690639488 0.000000000000000 7.982052994816799 Atomic positions (fractional): *1 As 0.93188636737000 0.80821646334357 0.01120864406057 74.922 2 As 0.19178353665643 0.06811363263000 0.48879135593943 74.922 3 As 0.06811363263000 0.19178353665643 0.98879135593943 74.922 *4 As 0.79322206609835 0.20677793390165 0.75000000000000 74.922 5 As 0.20677793390165 0.79322206609835 0.25000000000000 74.922 6 As 0.80821646334357 0.93188636737000 0.51120864406057 74.922 *7 Br 0.36440261156985 0.63559738843015 0.75000000000000 79.904 8 Br 0.63559738843015 0.36440261156985 0.25000000000000 79.904 *9 Hg 0.85557675278367 0.59219653530502 0.65578530268175 200.590 10 Hg 0.40780346469498 0.14442324721633 0.84421469731825 200.590 11 Hg 0.59219653530502 0.85557675278367 0.15578530268175 200.590 12 Hg 0.14442324721633 0.40780346469498 0.34421469731825 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.121853215938229 0.000000000000000 0.000000000000000 b 0.000000000000000 9.283510680000001 0.000000000000000 c -1.343143690639488 0.000000000000000 7.982052994816799 Atomic positions (fractional): *1 As 0.87005141535678 0.93816504798679 0.01120864406057 74.922 > 1 2 As 0.12994858464322 0.93816504798679 0.48879135593943 74.922 > 2 3 As 0.12994858464322 0.06183495201321 0.98879135593943 74.922 > 3 *4 As 0.50000000000000 0.70677793390165 0.75000000000000 74.922 > 4 5 As 0.50000000000000 0.29322206609835 0.25000000000000 74.922 > 5 6 As 0.87005141535678 0.06183495201321 0.51120864406057 74.922 > 6 7 As 0.37005141535678 0.43816504798679 0.01120864406057 74.922 > 1 8 As 0.62994858464322 0.43816504798679 0.48879135593943 74.922 > 2 9 As 0.62994858464322 0.56183495201321 0.98879135593943 74.922 > 3 10 As 0.00000000000000 0.20677793390165 0.75000000000000 74.922 > 4 11 As 0.00000000000000 0.79322206609835 0.25000000000000 74.922 > 5 12 As 0.37005141535678 0.56183495201321 0.51120864406057 74.922 > 6 *13 Br 0.50000000000000 0.13559738843015 0.75000000000000 79.904 > 7 14 Br 0.50000000000000 0.86440261156985 0.25000000000000 79.904 > 8 15 Br 0.00000000000000 0.63559738843015 0.75000000000000 79.904 > 7 16 Br 0.00000000000000 0.36440261156985 0.25000000000000 79.904 > 8 *17 Hg 0.72388664404434 0.86830989126067 0.65578530268175 200.590 > 9 18 Hg 0.27611335595566 0.86830989126067 0.84421469731825 200.590 > 10 19 Hg 0.72388664404434 0.13169010873933 0.15578530268175 200.590 > 11 20 Hg 0.27611335595566 0.13169010873933 0.34421469731825 200.590 > 12 21 Hg 0.22388664404434 0.36830989126067 0.65578530268175 200.590 > 9 22 Hg 0.77611335595566 0.36830989126067 0.84421469731825 200.590 > 10 23 Hg 0.22388664404434 0.63169010873933 0.15578530268175 200.590 > 11 24 Hg 0.77611335595566 0.63169010873933 0.34421469731825 200.590 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.243706431876458 0.000000000000000 0.000000000000000 b 0.000000000000000 9.283510680000001 0.000000000000000 c -2.686287381278976 0.000000000000000 15.964105989633598 Atomic positions (fractional): *1 As 0.43502570767839 0.93816504798679 0.00560432203029 74.922 > 1 2 As 0.93502570767839 0.93816504798679 0.00560432203029 74.922 > 1 3 As 0.43502570767839 0.93816504798679 0.50560432203029 74.922 > 1 4 As 0.93502570767839 0.93816504798679 0.50560432203029 74.922 > 1 5 As 0.06497429232161 0.93816504798679 0.24439567796971 74.922 > 2 6 As 0.56497429232161 0.93816504798679 0.24439567796971 74.922 > 2 7 As 0.06497429232161 0.93816504798679 0.74439567796971 74.922 > 2 8 As 0.56497429232161 0.93816504798679 0.74439567796971 74.922 > 2 9 As 0.06497429232161 0.06183495201321 0.49439567796971 74.922 > 3 10 As 0.56497429232161 0.06183495201321 0.49439567796971 74.922 > 3 11 As 0.06497429232161 0.06183495201321 0.99439567796971 74.922 > 3 12 As 0.56497429232161 0.06183495201321 0.99439567796971 74.922 > 3 *13 As 0.25000000000000 0.70677793390165 0.37500000000000 74.922 > 4 14 As 0.75000000000000 0.70677793390165 0.37500000000000 74.922 > 4 15 As 0.25000000000000 0.70677793390165 0.87500000000000 74.922 > 4 16 As 0.75000000000000 0.70677793390165 0.87500000000000 74.922 > 4 17 As 0.25000000000000 0.29322206609835 0.12500000000000 74.922 > 5 18 As 0.75000000000000 0.29322206609835 0.12500000000000 74.922 > 5 19 As 0.25000000000000 0.29322206609835 0.62500000000000 74.922 > 5 20 As 0.75000000000000 0.29322206609835 0.62500000000000 74.922 > 5 21 As 0.43502570767839 0.06183495201321 0.25560432203029 74.922 > 6 22 As 0.93502570767839 0.06183495201321 0.25560432203029 74.922 > 6 23 As 0.43502570767839 0.06183495201321 0.75560432203029 74.922 > 6 24 As 0.93502570767839 0.06183495201321 0.75560432203029 74.922 > 6 25 As 0.18502570767839 0.43816504798679 0.00560432203029 74.922 > 1 26 As 0.68502570767839 0.43816504798679 0.00560432203029 74.922 > 1 27 As 0.18502570767839 0.43816504798679 0.50560432203029 74.922 > 1 28 As 0.68502570767839 0.43816504798679 0.50560432203029 74.922 > 1 29 As 0.31497429232161 0.43816504798679 0.24439567796971 74.922 > 2 30 As 0.81497429232161 0.43816504798679 0.24439567796971 74.922 > 2 31 As 0.31497429232161 0.43816504798679 0.74439567796971 74.922 > 2 32 As 0.81497429232161 0.43816504798679 0.74439567796971 74.922 > 2 33 As 0.31497429232161 0.56183495201321 0.49439567796971 74.922 > 3 34 As 0.81497429232161 0.56183495201321 0.49439567796971 74.922 > 3 35 As 0.31497429232161 0.56183495201321 0.99439567796971 74.922 > 3 36 As 0.81497429232161 0.56183495201321 0.99439567796971 74.922 > 3 37 As 0.00000000000000 0.20677793390165 0.37500000000000 74.922 > 4 38 As 0.50000000000000 0.20677793390165 0.37500000000000 74.922 > 4 39 As 0.00000000000000 0.20677793390165 0.87500000000000 74.922 > 4 40 As 0.50000000000000 0.20677793390165 0.87500000000000 74.922 > 4 41 As 0.00000000000000 0.79322206609835 0.12500000000000 74.922 > 5 42 As 0.50000000000000 0.79322206609835 0.12500000000000 74.922 > 5 43 As 0.00000000000000 0.79322206609835 0.62500000000000 74.922 > 5 44 As 0.50000000000000 0.79322206609835 0.62500000000000 74.922 > 5 45 As 0.18502570767839 0.56183495201321 0.25560432203029 74.922 > 6 46 As 0.68502570767839 0.56183495201321 0.25560432203029 74.922 > 6 47 As 0.18502570767839 0.56183495201321 0.75560432203029 74.922 > 6 48 As 0.68502570767839 0.56183495201321 0.75560432203029 74.922 > 6 *49 Br 0.25000000000000 0.13559738843015 0.37500000000000 79.904 > 7 50 Br 0.75000000000000 0.13559738843015 0.37500000000000 79.904 > 7 51 Br 0.25000000000000 0.13559738843015 0.87500000000000 79.904 > 7 52 Br 0.75000000000000 0.13559738843015 0.87500000000000 79.904 > 7 53 Br 0.25000000000000 0.86440261156985 0.12500000000000 79.904 > 8 54 Br 0.75000000000000 0.86440261156985 0.12500000000000 79.904 > 8 55 Br 0.25000000000000 0.86440261156985 0.62500000000000 79.904 > 8 56 Br 0.75000000000000 0.86440261156985 0.62500000000000 79.904 > 8 57 Br 0.00000000000000 0.63559738843015 0.37500000000000 79.904 > 7 58 Br 0.50000000000000 0.63559738843015 0.37500000000000 79.904 > 7 59 Br 0.00000000000000 0.63559738843015 0.87500000000000 79.904 > 7 60 Br 0.50000000000000 0.63559738843015 0.87500000000000 79.904 > 7 61 Br 0.00000000000000 0.36440261156985 0.12500000000000 79.904 > 8 62 Br 0.50000000000000 0.36440261156985 0.12500000000000 79.904 > 8 63 Br 0.00000000000000 0.36440261156985 0.62500000000000 79.904 > 8 64 Br 0.50000000000000 0.36440261156985 0.62500000000000 79.904 > 8 *65 Hg 0.36194332202217 0.86830989126067 0.32789265134088 200.590 > 9 66 Hg 0.86194332202217 0.86830989126067 0.32789265134088 200.590 > 9 67 Hg 0.36194332202217 0.86830989126067 0.82789265134088 200.590 > 9 68 Hg 0.86194332202217 0.86830989126067 0.82789265134088 200.590 > 9 69 Hg 0.13805667797783 0.86830989126067 0.42210734865912 200.590 > 10 70 Hg 0.63805667797783 0.86830989126067 0.42210734865912 200.590 > 10 71 Hg 0.13805667797783 0.86830989126067 0.92210734865912 200.590 > 10 72 Hg 0.63805667797783 0.86830989126067 0.92210734865912 200.590 > 10 73 Hg 0.36194332202217 0.13169010873933 0.07789265134088 200.590 > 11 74 Hg 0.86194332202217 0.13169010873933 0.07789265134088 200.590 > 11 75 Hg 0.36194332202217 0.13169010873933 0.57789265134088 200.590 > 11 76 Hg 0.86194332202217 0.13169010873933 0.57789265134088 200.590 > 11 77 Hg 0.13805667797783 0.13169010873933 0.17210734865912 200.590 > 12 78 Hg 0.63805667797783 0.13169010873933 0.17210734865912 200.590 > 12 79 Hg 0.13805667797783 0.13169010873933 0.67210734865912 200.590 > 12 80 Hg 0.63805667797783 0.13169010873933 0.67210734865912 200.590 > 12 81 Hg 0.11194332202217 0.36830989126067 0.32789265134088 200.590 > 9 82 Hg 0.61194332202217 0.36830989126067 0.32789265134088 200.590 > 9 83 Hg 0.11194332202217 0.36830989126067 0.82789265134088 200.590 > 9 84 Hg 0.61194332202217 0.36830989126067 0.82789265134088 200.590 > 9 85 Hg 0.38805667797783 0.36830989126067 0.42210734865912 200.590 > 10 86 Hg 0.88805667797783 0.36830989126067 0.42210734865912 200.590 > 10 87 Hg 0.38805667797783 0.36830989126067 0.92210734865912 200.590 > 10 88 Hg 0.88805667797783 0.36830989126067 0.92210734865912 200.590 > 10 89 Hg 0.11194332202217 0.63169010873933 0.07789265134088 200.590 > 11 90 Hg 0.61194332202217 0.63169010873933 0.07789265134088 200.590 > 11 91 Hg 0.11194332202217 0.63169010873933 0.57789265134088 200.590 > 11 92 Hg 0.61194332202217 0.63169010873933 0.57789265134088 200.590 > 11 93 Hg 0.38805667797783 0.63169010873933 0.17210734865912 200.590 > 12 94 Hg 0.88805667797783 0.63169010873933 0.17210734865912 200.590 > 12 95 Hg 0.38805667797783 0.63169010873933 0.67210734865912 200.590 > 12 96 Hg 0.88805667797783 0.63169010873933 0.67210734865912 200.590 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.6766140 0.0000000 -1.0168533 0.0000000 13.9416829 0.0000000 -1.0168524 0.0000000 15.4320052 -------------------------- Born effective charges -------------------------- 1 As -0.3835460 0.2226965 -0.0886520 -0.0709412 -0.3837298 -0.2173668 -0.3294428 0.0878667 -0.4819522 2 As -0.3835460 -0.2226965 -0.0886520 0.0709412 -0.3837298 0.2173668 -0.3294428 -0.0878667 -0.4819522 3 As -0.3835460 0.2226965 -0.0886520 -0.0709412 -0.3837298 -0.2173668 -0.3294428 0.0878667 -0.4819522 4 As -0.6916183 0.0000000 0.6661703 0.0000000 -0.1833718 0.0000000 0.6259619 0.0000000 -0.5769903 5 As -0.6916183 0.0000000 0.6661703 0.0000000 -0.1833718 0.0000000 0.6259619 0.0000000 -0.5769903 6 As -0.3835460 -0.2226965 -0.0886520 0.0709412 -0.3837298 0.2173668 -0.3294428 -0.0878667 -0.4819522 7 Br -3.0321851 0.0000000 -0.3233289 0.0000000 -2.7943926 0.0000000 -0.1162795 0.0000000 -2.1472675 8 Br -3.0321851 0.0000000 -0.3233289 0.0000000 -2.7943926 0.0000000 -0.1162795 0.0000000 -2.1472675 9 Hg 2.2454478 0.5007239 -0.0827687 0.4549967 1.8726120 -0.1421793 0.0746016 -0.1421397 1.8440811 10 Hg 2.2454478 -0.5007239 -0.0827687 -0.4549967 1.8726120 0.1421793 0.0746016 0.1421397 1.8440811 11 Hg 2.2454478 -0.5007239 -0.0827687 -0.4549967 1.8726120 0.1421793 0.0746016 0.1421397 1.8440811 12 Hg 2.2454478 0.5007239 -0.0827687 0.4549967 1.8726120 -0.1421793 0.0746016 -0.1421397 1.8440811 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 6336/6336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1390 Number of blocks in projector: 1390 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1390, 1363), data: False |-- (178, 174), data: True |-- (178, 174), data: True |-- (178, 174), data: True |-- (280, 276), data: True |-- (280, 276), data: True |-- (296, 289), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 400 - Time: 0.332 Solver_block: 200 / 400 - Time: 0.308 Solver_block: 300 / 400 - Time: 0.304 Solver_block: 400 / 400 - Time: 0.304 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.269 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 6336/6336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1390 Number of blocks in projector: 1390 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1390, 1363), data: False |-- (178, 174), data: True |-- (178, 174), data: True |-- (178, 174), data: True |-- (280, 276), data: True |-- (280, 276), data: True |-- (296, 289), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:40:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:40:07]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.060926607969114 -4.641755340000000 0.000000000000000 b 4.060926607969114 4.641755340000000 0.000000000000000 c -1.343143690639488 0.000000000000000 7.982052994816799 Atomic positions (fractional): 1 As 0.93188636737000 0.80821646334357 0.01120864406057 74.922 2 As 0.19178353665643 0.06811363263000 0.48879135593943 74.922 3 As 0.06811363263000 0.19178353665643 0.98879135593943 74.922 4 As 0.79322206609835 0.20677793390165 0.75000000000000 74.922 5 As 0.20677793390165 0.79322206609835 0.25000000000000 74.922 6 As 0.80821646334357 0.93188636737000 0.51120864406057 74.922 7 Br 0.36440261156985 0.63559738843015 0.75000000000000 79.904 8 Br 0.63559738843015 0.36440261156985 0.25000000000000 79.904 9 Hg 0.85557675278367 0.59219653530502 0.65578530268175 200.590 10 Hg 0.40780346469498 0.14442324721633 0.84421469731825 200.590 11 Hg 0.59219653530502 0.85557675278367 0.15578530268175 200.590 12 Hg 0.14442324721633 0.40780346469498 0.34421469731825 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.243706431876458 0.000000000000000 0.000000000000000 b 0.000000000000000 9.283510680000001 0.000000000000000 c -2.686287381278976 0.000000000000000 15.964105989633598 Atomic positions (fractional): 1 As 0.43502570767839 0.93816504798679 0.00560432203029 74.922 > 1 2 As 0.93502570767839 0.93816504798679 0.00560432203029 74.922 > 1 3 As 0.43502570767839 0.93816504798679 0.50560432203029 74.922 > 1 4 As 0.93502570767839 0.93816504798679 0.50560432203029 74.922 > 1 5 As 0.06497429232161 0.93816504798679 0.24439567796971 74.922 > 5 6 As 0.56497429232161 0.93816504798679 0.24439567796971 74.922 > 5 7 As 0.06497429232161 0.93816504798679 0.74439567796971 74.922 > 5 8 As 0.56497429232161 0.93816504798679 0.74439567796971 74.922 > 5 9 As 0.06497429232161 0.06183495201321 0.49439567796971 74.922 > 9 10 As 0.56497429232161 0.06183495201321 0.49439567796971 74.922 > 9 11 As 0.06497429232161 0.06183495201321 0.99439567796971 74.922 > 9 12 As 0.56497429232161 0.06183495201321 0.99439567796971 74.922 > 9 13 As 0.25000000000000 0.70677793390165 0.37500000000000 74.922 > 13 14 As 0.75000000000000 0.70677793390165 0.37500000000000 74.922 > 13 15 As 0.25000000000000 0.70677793390165 0.87500000000000 74.922 > 13 16 As 0.75000000000000 0.70677793390165 0.87500000000000 74.922 > 13 17 As 0.25000000000000 0.29322206609835 0.12500000000000 74.922 > 17 18 As 0.75000000000000 0.29322206609835 0.12500000000000 74.922 > 17 19 As 0.25000000000000 0.29322206609835 0.62500000000000 74.922 > 17 20 As 0.75000000000000 0.29322206609835 0.62500000000000 74.922 > 17 21 As 0.43502570767839 0.06183495201321 0.25560432203029 74.922 > 21 22 As 0.93502570767839 0.06183495201321 0.25560432203029 74.922 > 21 23 As 0.43502570767839 0.06183495201321 0.75560432203029 74.922 > 21 24 As 0.93502570767839 0.06183495201321 0.75560432203029 74.922 > 21 25 As 0.18502570767839 0.43816504798679 0.00560432203029 74.922 > 1 26 As 0.68502570767839 0.43816504798679 0.00560432203029 74.922 > 1 27 As 0.18502570767839 0.43816504798679 0.50560432203029 74.922 > 1 28 As 0.68502570767839 0.43816504798679 0.50560432203029 74.922 > 1 29 As 0.31497429232161 0.43816504798679 0.24439567796971 74.922 > 5 30 As 0.81497429232161 0.43816504798679 0.24439567796971 74.922 > 5 31 As 0.31497429232161 0.43816504798679 0.74439567796971 74.922 > 5 32 As 0.81497429232161 0.43816504798679 0.74439567796971 74.922 > 5 33 As 0.31497429232161 0.56183495201321 0.49439567796971 74.922 > 9 34 As 0.81497429232161 0.56183495201321 0.49439567796971 74.922 > 9 35 As 0.31497429232161 0.56183495201321 0.99439567796971 74.922 > 9 36 As 0.81497429232161 0.56183495201321 0.99439567796971 74.922 > 9 37 As 0.00000000000000 0.20677793390165 0.37500000000000 74.922 > 13 38 As 0.50000000000000 0.20677793390165 0.37500000000000 74.922 > 13 39 As 0.00000000000000 0.20677793390165 0.87500000000000 74.922 > 13 40 As 0.50000000000000 0.20677793390165 0.87500000000000 74.922 > 13 41 As 0.00000000000000 0.79322206609835 0.12500000000000 74.922 > 17 42 As 0.50000000000000 0.79322206609835 0.12500000000000 74.922 > 17 43 As 0.00000000000000 0.79322206609835 0.62500000000000 74.922 > 17 44 As 0.50000000000000 0.79322206609835 0.62500000000000 74.922 > 17 45 As 0.18502570767839 0.56183495201321 0.25560432203029 74.922 > 21 46 As 0.68502570767839 0.56183495201321 0.25560432203029 74.922 > 21 47 As 0.18502570767839 0.56183495201321 0.75560432203029 74.922 > 21 48 As 0.68502570767839 0.56183495201321 0.75560432203029 74.922 > 21 49 Br 0.25000000000000 0.13559738843015 0.37500000000000 79.904 > 49 50 Br 0.75000000000000 0.13559738843015 0.37500000000000 79.904 > 49 51 Br 0.25000000000000 0.13559738843015 0.87500000000000 79.904 > 49 52 Br 0.75000000000000 0.13559738843015 0.87500000000000 79.904 > 49 53 Br 0.25000000000000 0.86440261156985 0.12500000000000 79.904 > 53 54 Br 0.75000000000000 0.86440261156985 0.12500000000000 79.904 > 53 55 Br 0.25000000000000 0.86440261156985 0.62500000000000 79.904 > 53 56 Br 0.75000000000000 0.86440261156985 0.62500000000000 79.904 > 53 57 Br 0.00000000000000 0.63559738843015 0.37500000000000 79.904 > 49 58 Br 0.50000000000000 0.63559738843015 0.37500000000000 79.904 > 49 59 Br 0.00000000000000 0.63559738843015 0.87500000000000 79.904 > 49 60 Br 0.50000000000000 0.63559738843015 0.87500000000000 79.904 > 49 61 Br 0.00000000000000 0.36440261156985 0.12500000000000 79.904 > 53 62 Br 0.50000000000000 0.36440261156985 0.12500000000000 79.904 > 53 63 Br 0.00000000000000 0.36440261156985 0.62500000000000 79.904 > 53 64 Br 0.50000000000000 0.36440261156985 0.62500000000000 79.904 > 53 65 Hg 0.36194332202217 0.86830989126067 0.32789265134088 200.590 > 65 66 Hg 0.86194332202217 0.86830989126067 0.32789265134088 200.590 > 65 67 Hg 0.36194332202217 0.86830989126067 0.82789265134088 200.590 > 65 68 Hg 0.86194332202217 0.86830989126067 0.82789265134088 200.590 > 65 69 Hg 0.13805667797783 0.86830989126067 0.42210734865912 200.590 > 69 70 Hg 0.63805667797783 0.86830989126067 0.42210734865912 200.590 > 69 71 Hg 0.13805667797783 0.86830989126067 0.92210734865912 200.590 > 69 72 Hg 0.63805667797783 0.86830989126067 0.92210734865912 200.590 > 69 73 Hg 0.36194332202217 0.13169010873933 0.07789265134088 200.590 > 73 74 Hg 0.86194332202217 0.13169010873933 0.07789265134088 200.590 > 73 75 Hg 0.36194332202217 0.13169010873933 0.57789265134088 200.590 > 73 76 Hg 0.86194332202217 0.13169010873933 0.57789265134088 200.590 > 73 77 Hg 0.13805667797783 0.13169010873933 0.17210734865912 200.590 > 77 78 Hg 0.63805667797783 0.13169010873933 0.17210734865912 200.590 > 77 79 Hg 0.13805667797783 0.13169010873933 0.67210734865912 200.590 > 77 80 Hg 0.63805667797783 0.13169010873933 0.67210734865912 200.590 > 77 81 Hg 0.11194332202217 0.36830989126067 0.32789265134088 200.590 > 65 82 Hg 0.61194332202217 0.36830989126067 0.32789265134088 200.590 > 65 83 Hg 0.11194332202217 0.36830989126067 0.82789265134088 200.590 > 65 84 Hg 0.61194332202217 0.36830989126067 0.82789265134088 200.590 > 65 85 Hg 0.38805667797783 0.36830989126067 0.42210734865912 200.590 > 69 86 Hg 0.88805667797783 0.36830989126067 0.42210734865912 200.590 > 69 87 Hg 0.38805667797783 0.36830989126067 0.92210734865912 200.590 > 69 88 Hg 0.88805667797783 0.36830989126067 0.92210734865912 200.590 > 69 89 Hg 0.11194332202217 0.63169010873933 0.07789265134088 200.590 > 73 90 Hg 0.61194332202217 0.63169010873933 0.07789265134088 200.590 > 73 91 Hg 0.11194332202217 0.63169010873933 0.57789265134088 200.590 > 73 92 Hg 0.61194332202217 0.63169010873933 0.57789265134088 200.590 > 73 93 Hg 0.38805667797783 0.63169010873933 0.17210734865912 200.590 > 77 94 Hg 0.88805667797783 0.63169010873933 0.17210734865912 200.590 > 77 95 Hg 0.38805667797783 0.63169010873933 0.67210734865912 200.590 > 77 96 Hg 0.88805667797783 0.63169010873933 0.67210734865912 200.590 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.6766140 0.0000000 -1.0168533 0.0000000 13.9416829 0.0000000 -1.0168524 0.0000000 15.4320052 -------------------------- Born effective charges -------------------------- 1 As -0.3835460 0.2226965 -0.0886520 -0.0709412 -0.3837298 -0.2173668 -0.3294428 0.0878667 -0.4819522 2 As -0.3835460 -0.2226965 -0.0886520 0.0709412 -0.3837298 0.2173668 -0.3294428 -0.0878667 -0.4819522 3 As -0.3835460 0.2226965 -0.0886520 -0.0709412 -0.3837298 -0.2173668 -0.3294428 0.0878667 -0.4819522 4 As -0.6916183 0.0000000 0.6661703 0.0000000 -0.1833718 0.0000000 0.6259619 0.0000000 -0.5769903 5 As -0.6916183 0.0000000 0.6661703 0.0000000 -0.1833718 0.0000000 0.6259619 0.0000000 -0.5769903 6 As -0.3835460 -0.2226965 -0.0886520 0.0709412 -0.3837298 0.2173668 -0.3294428 -0.0878667 -0.4819522 7 Br -3.0321851 0.0000000 -0.3233289 0.0000000 -2.7943926 0.0000000 -0.1162795 0.0000000 -2.1472675 8 Br -3.0321851 0.0000000 -0.3233289 0.0000000 -2.7943926 0.0000000 -0.1162795 0.0000000 -2.1472675 9 Hg 2.2454478 0.5007239 -0.0827687 0.4549967 1.8726120 -0.1421793 0.0746016 -0.1421397 1.8440811 10 Hg 2.2454478 -0.5007239 -0.0827687 -0.4549967 1.8726120 0.1421793 0.0746016 0.1421397 1.8440811 11 Hg 2.2454478 -0.5007239 -0.0827687 -0.4549967 1.8726120 0.1421793 0.0746016 0.1421397 1.8440811 12 Hg 2.2454478 0.5007239 -0.0827687 0.4549967 1.8726120 -0.1421793 0.0746016 -0.1421397 1.8440811 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xz) -0.00000001 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:40:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:40:21]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.060926607969114 -4.641755340000000 0.000000000000000 b 4.060926607969114 4.641755340000000 0.000000000000000 c -1.343143690639488 0.000000000000000 7.982052994816799 Atomic positions (fractional): 1 As 0.93188636737000 0.80821646334357 0.01120864406057 74.922 2 As 0.19178353665643 0.06811363263000 0.48879135593943 74.922 3 As 0.06811363263000 0.19178353665643 0.98879135593943 74.922 4 As 0.79322206609835 0.20677793390165 0.75000000000000 74.922 5 As 0.20677793390165 0.79322206609835 0.25000000000000 74.922 6 As 0.80821646334357 0.93188636737000 0.51120864406057 74.922 7 Br 0.36440261156985 0.63559738843015 0.75000000000000 79.904 8 Br 0.63559738843015 0.36440261156985 0.25000000000000 79.904 9 Hg 0.85557675278367 0.59219653530502 0.65578530268175 200.590 10 Hg 0.40780346469498 0.14442324721633 0.84421469731825 200.590 11 Hg 0.59219653530502 0.85557675278367 0.15578530268175 200.590 12 Hg 0.14442324721633 0.40780346469498 0.34421469731825 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.243706431876458 0.000000000000000 0.000000000000000 b 0.000000000000000 9.283510680000001 0.000000000000000 c -2.686287381278976 0.000000000000000 15.964105989633598 Atomic positions (fractional): 1 As 0.43502570767839 0.93816504798679 0.00560432203029 74.922 > 1 2 As 0.93502570767839 0.93816504798679 0.00560432203029 74.922 > 1 3 As 0.43502570767839 0.93816504798679 0.50560432203029 74.922 > 1 4 As 0.93502570767839 0.93816504798679 0.50560432203029 74.922 > 1 5 As 0.06497429232161 0.93816504798679 0.24439567796971 74.922 > 5 6 As 0.56497429232161 0.93816504798679 0.24439567796971 74.922 > 5 7 As 0.06497429232161 0.93816504798679 0.74439567796971 74.922 > 5 8 As 0.56497429232161 0.93816504798679 0.74439567796971 74.922 > 5 9 As 0.06497429232161 0.06183495201321 0.49439567796971 74.922 > 9 10 As 0.56497429232161 0.06183495201321 0.49439567796971 74.922 > 9 11 As 0.06497429232161 0.06183495201321 0.99439567796971 74.922 > 9 12 As 0.56497429232161 0.06183495201321 0.99439567796971 74.922 > 9 13 As 0.25000000000000 0.70677793390165 0.37500000000000 74.922 > 13 14 As 0.75000000000000 0.70677793390165 0.37500000000000 74.922 > 13 15 As 0.25000000000000 0.70677793390165 0.87500000000000 74.922 > 13 16 As 0.75000000000000 0.70677793390165 0.87500000000000 74.922 > 13 17 As 0.25000000000000 0.29322206609835 0.12500000000000 74.922 > 17 18 As 0.75000000000000 0.29322206609835 0.12500000000000 74.922 > 17 19 As 0.25000000000000 0.29322206609835 0.62500000000000 74.922 > 17 20 As 0.75000000000000 0.29322206609835 0.62500000000000 74.922 > 17 21 As 0.43502570767839 0.06183495201321 0.25560432203029 74.922 > 21 22 As 0.93502570767839 0.06183495201321 0.25560432203029 74.922 > 21 23 As 0.43502570767839 0.06183495201321 0.75560432203029 74.922 > 21 24 As 0.93502570767839 0.06183495201321 0.75560432203029 74.922 > 21 25 As 0.18502570767839 0.43816504798679 0.00560432203029 74.922 > 1 26 As 0.68502570767839 0.43816504798679 0.00560432203029 74.922 > 1 27 As 0.18502570767839 0.43816504798679 0.50560432203029 74.922 > 1 28 As 0.68502570767839 0.43816504798679 0.50560432203029 74.922 > 1 29 As 0.31497429232161 0.43816504798679 0.24439567796971 74.922 > 5 30 As 0.81497429232161 0.43816504798679 0.24439567796971 74.922 > 5 31 As 0.31497429232161 0.43816504798679 0.74439567796971 74.922 > 5 32 As 0.81497429232161 0.43816504798679 0.74439567796971 74.922 > 5 33 As 0.31497429232161 0.56183495201321 0.49439567796971 74.922 > 9 34 As 0.81497429232161 0.56183495201321 0.49439567796971 74.922 > 9 35 As 0.31497429232161 0.56183495201321 0.99439567796971 74.922 > 9 36 As 0.81497429232161 0.56183495201321 0.99439567796971 74.922 > 9 37 As 0.00000000000000 0.20677793390165 0.37500000000000 74.922 > 13 38 As 0.50000000000000 0.20677793390165 0.37500000000000 74.922 > 13 39 As 0.00000000000000 0.20677793390165 0.87500000000000 74.922 > 13 40 As 0.50000000000000 0.20677793390165 0.87500000000000 74.922 > 13 41 As 0.00000000000000 0.79322206609835 0.12500000000000 74.922 > 17 42 As 0.50000000000000 0.79322206609835 0.12500000000000 74.922 > 17 43 As 0.00000000000000 0.79322206609835 0.62500000000000 74.922 > 17 44 As 0.50000000000000 0.79322206609835 0.62500000000000 74.922 > 17 45 As 0.18502570767839 0.56183495201321 0.25560432203029 74.922 > 21 46 As 0.68502570767839 0.56183495201321 0.25560432203029 74.922 > 21 47 As 0.18502570767839 0.56183495201321 0.75560432203029 74.922 > 21 48 As 0.68502570767839 0.56183495201321 0.75560432203029 74.922 > 21 49 Br 0.25000000000000 0.13559738843015 0.37500000000000 79.904 > 49 50 Br 0.75000000000000 0.13559738843015 0.37500000000000 79.904 > 49 51 Br 0.25000000000000 0.13559738843015 0.87500000000000 79.904 > 49 52 Br 0.75000000000000 0.13559738843015 0.87500000000000 79.904 > 49 53 Br 0.25000000000000 0.86440261156985 0.12500000000000 79.904 > 53 54 Br 0.75000000000000 0.86440261156985 0.12500000000000 79.904 > 53 55 Br 0.25000000000000 0.86440261156985 0.62500000000000 79.904 > 53 56 Br 0.75000000000000 0.86440261156985 0.62500000000000 79.904 > 53 57 Br 0.00000000000000 0.63559738843015 0.37500000000000 79.904 > 49 58 Br 0.50000000000000 0.63559738843015 0.37500000000000 79.904 > 49 59 Br 0.00000000000000 0.63559738843015 0.87500000000000 79.904 > 49 60 Br 0.50000000000000 0.63559738843015 0.87500000000000 79.904 > 49 61 Br 0.00000000000000 0.36440261156985 0.12500000000000 79.904 > 53 62 Br 0.50000000000000 0.36440261156985 0.12500000000000 79.904 > 53 63 Br 0.00000000000000 0.36440261156985 0.62500000000000 79.904 > 53 64 Br 0.50000000000000 0.36440261156985 0.62500000000000 79.904 > 53 65 Hg 0.36194332202217 0.86830989126067 0.32789265134088 200.590 > 65 66 Hg 0.86194332202217 0.86830989126067 0.32789265134088 200.590 > 65 67 Hg 0.36194332202217 0.86830989126067 0.82789265134088 200.590 > 65 68 Hg 0.86194332202217 0.86830989126067 0.82789265134088 200.590 > 65 69 Hg 0.13805667797783 0.86830989126067 0.42210734865912 200.590 > 69 70 Hg 0.63805667797783 0.86830989126067 0.42210734865912 200.590 > 69 71 Hg 0.13805667797783 0.86830989126067 0.92210734865912 200.590 > 69 72 Hg 0.63805667797783 0.86830989126067 0.92210734865912 200.590 > 69 73 Hg 0.36194332202217 0.13169010873933 0.07789265134088 200.590 > 73 74 Hg 0.86194332202217 0.13169010873933 0.07789265134088 200.590 > 73 75 Hg 0.36194332202217 0.13169010873933 0.57789265134088 200.590 > 73 76 Hg 0.86194332202217 0.13169010873933 0.57789265134088 200.590 > 73 77 Hg 0.13805667797783 0.13169010873933 0.17210734865912 200.590 > 77 78 Hg 0.63805667797783 0.13169010873933 0.17210734865912 200.590 > 77 79 Hg 0.13805667797783 0.13169010873933 0.67210734865912 200.590 > 77 80 Hg 0.63805667797783 0.13169010873933 0.67210734865912 200.590 > 77 81 Hg 0.11194332202217 0.36830989126067 0.32789265134088 200.590 > 65 82 Hg 0.61194332202217 0.36830989126067 0.32789265134088 200.590 > 65 83 Hg 0.11194332202217 0.36830989126067 0.82789265134088 200.590 > 65 84 Hg 0.61194332202217 0.36830989126067 0.82789265134088 200.590 > 65 85 Hg 0.38805667797783 0.36830989126067 0.42210734865912 200.590 > 69 86 Hg 0.88805667797783 0.36830989126067 0.42210734865912 200.590 > 69 87 Hg 0.38805667797783 0.36830989126067 0.92210734865912 200.590 > 69 88 Hg 0.88805667797783 0.36830989126067 0.92210734865912 200.590 > 69 89 Hg 0.11194332202217 0.63169010873933 0.07789265134088 200.590 > 73 90 Hg 0.61194332202217 0.63169010873933 0.07789265134088 200.590 > 73 91 Hg 0.11194332202217 0.63169010873933 0.57789265134088 200.590 > 73 92 Hg 0.61194332202217 0.63169010873933 0.57789265134088 200.590 > 73 93 Hg 0.38805667797783 0.63169010873933 0.17210734865912 200.590 > 77 94 Hg 0.88805667797783 0.63169010873933 0.17210734865912 200.590 > 77 95 Hg 0.38805667797783 0.63169010873933 0.67210734865912 200.590 > 77 96 Hg 0.88805667797783 0.63169010873933 0.67210734865912 200.590 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 15.6766140 0.0000000 -1.0168533 0.0000000 13.9416829 0.0000000 -1.0168524 0.0000000 15.4320052 -------------------------- Born effective charges -------------------------- 1 As -0.3835460 0.2226965 -0.0886520 -0.0709412 -0.3837298 -0.2173668 -0.3294428 0.0878667 -0.4819522 2 As -0.3835460 -0.2226965 -0.0886520 0.0709412 -0.3837298 0.2173668 -0.3294428 -0.0878667 -0.4819522 3 As -0.3835460 0.2226965 -0.0886520 -0.0709412 -0.3837298 -0.2173668 -0.3294428 0.0878667 -0.4819522 4 As -0.6916183 0.0000000 0.6661703 0.0000000 -0.1833718 0.0000000 0.6259619 0.0000000 -0.5769903 5 As -0.6916183 0.0000000 0.6661703 0.0000000 -0.1833718 0.0000000 0.6259619 0.0000000 -0.5769903 6 As -0.3835460 -0.2226965 -0.0886520 0.0709412 -0.3837298 0.2173668 -0.3294428 -0.0878667 -0.4819522 7 Br -3.0321851 0.0000000 -0.3233289 0.0000000 -2.7943926 0.0000000 -0.1162795 0.0000000 -2.1472675 8 Br -3.0321851 0.0000000 -0.3233289 0.0000000 -2.7943926 0.0000000 -0.1162795 0.0000000 -2.1472675 9 Hg 2.2454478 0.5007239 -0.0827687 0.4549967 1.8726120 -0.1421793 0.0746016 -0.1421397 1.8440811 10 Hg 2.2454478 -0.5007239 -0.0827687 -0.4549967 1.8726120 0.1421793 0.0746016 0.1421397 1.8440811 11 Hg 2.2454478 -0.5007239 -0.0827687 -0.4549967 1.8726120 0.1421793 0.0746016 0.1421397 1.8440811 12 Hg 2.2454478 0.5007239 -0.0827687 0.4549967 1.8726120 -0.1421793 0.0746016 -0.1421397 1.8440811 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 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: 0.62, Number of G-points: 291, Lambda: 0.25 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/114) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.748 ( 0.000 0.000 0.000) 0.000 0.893 ( 0.000 0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 1.114 ( 0.000 0.000 0.000) 0.000 1.284 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.424 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.939 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 3.136 ( 0.000 0.000 0.000) 0.000 4.587 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.634 ( 0.000 0.000 0.000) 0.000 6.052 ( 0.000 0.000 0.000) 0.000 6.133 ( 0.000 0.000 0.000) 0.000 6.367 ( 0.000 0.000 0.000) 0.000 6.497 ( 0.000 0.000 0.000) 0.000 6.641 ( 0.000 0.000 0.000) 0.000 7.023 ( 0.000 0.000 0.000) 0.000 7.161 ( 0.000 0.000 0.000) 0.000 7.414 ( 0.000 0.000 0.000) 0.000 7.445 ( 0.000 0.000 0.000) 0.000 7.653 ( 0.000 0.000 0.000) 0.000 7.739 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/114) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.201 ( 9.900 -2.186 -0.942) 10.182 0.318 ( 10.076 -9.274 10.861) 17.478 0.652 ( 20.874 -17.548 -4.946) 27.715 0.767 ( 1.888 -0.286 0.156) 1.916 0.883 ( -2.741 -1.833 2.333) 4.040 1.028 ( 0.782 1.037 1.779) 2.202 1.151 ( 2.348 -5.516 -0.751) 6.042 1.264 ( -1.826 -1.697 1.511) 2.915 1.325 ( -3.677 -3.382 -0.084) 4.997 1.378 ( -0.120 2.316 -0.128) 2.323 1.418 ( 2.941 -0.323 0.185) 2.965 1.555 ( 1.118 -2.340 -1.335) 2.917 1.716 ( 4.133 2.141 -0.680) 4.704 1.969 ( -1.238 1.040 2.851) 3.277 2.060 ( 4.773 0.262 -0.099) 4.781 2.065 ( 0.159 -0.576 0.921) 1.098 2.130 ( 4.276 -1.962 -1.783) 5.031 2.361 ( -2.865 -3.143 3.201) 5.323 2.412 ( 3.251 1.173 3.065) 4.619 2.587 ( 4.584 2.474 -0.327) 5.219 2.778 ( -5.113 -3.814 0.525) 6.400 3.112 ( -0.628 2.612 -1.141) 2.918 4.567 ( -1.322 1.610 -0.949) 2.290 5.137 ( -2.013 1.762 1.039) 2.870 5.653 ( 3.664 1.330 -1.513) 4.181 5.928 ( -11.158 1.889 3.755) 11.924 6.177 ( 3.452 4.054 -2.701) 5.970 6.301 ( -4.149 -0.531 0.077) 4.184 6.570 ( 3.987 0.660 -1.164) 4.206 6.667 ( 1.781 -1.972 -0.029) 2.657 7.044 ( 1.252 -1.776 0.078) 2.174 7.189 ( 1.101 -2.152 0.346) 2.442 7.421 ( 1.019 0.547 -0.304) 1.196 7.454 ( 0.212 -0.761 -0.310) 0.849 7.682 ( 1.495 -2.171 -0.317) 2.655 7.729 ( -0.862 0.326 0.375) 0.995 ======================= Grid point 2 (3/114) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 4.689 -0.009 -0.813) 4.759 0.606 ( 8.377 -8.127 8.921) 14.690 0.805 ( 3.105 0.466 -1.106) 3.329 0.868 ( -3.864 -2.205 2.225) 4.974 0.964 ( 6.653 -0.568 -0.053) 6.678 1.017 ( -5.962 -3.531 4.560) 8.295 1.167 ( -2.596 0.286 -0.482) 2.656 1.298 ( 1.230 0.271 -1.545) 1.993 1.379 ( 2.503 0.742 -1.619) 3.072 1.460 ( 7.144 -7.130 0.679) 10.116 1.477 ( 3.957 -1.032 0.344) 4.103 1.584 ( 1.560 -1.290 -0.757) 2.161 1.829 ( 5.026 -8.398 -0.995) 9.837 1.959 ( 0.611 -2.462 -0.440) 2.575 2.076 ( -0.134 -1.082 0.691) 1.291 2.147 ( 4.890 -1.019 0.370) 5.009 2.243 ( 6.816 -2.389 -2.301) 7.580 2.391 ( 1.647 -1.874 0.667) 2.583 2.463 ( 2.865 -0.706 2.132) 3.640 2.626 ( 0.662 -1.975 0.747) 2.213 2.747 ( -3.800 -1.861 0.125) 4.233 3.043 ( -1.356 4.669 -1.638) 5.131 4.486 ( -4.126 4.457 -0.208) 6.078 5.073 ( -2.453 2.333 0.946) 3.515 5.692 ( 4.853 3.040 -2.623) 6.299 5.740 ( -8.244 3.024 2.593) 9.156 6.103 ( -4.821 2.107 1.021) 5.359 6.291 ( 0.299 -0.298 -0.820) 0.922 6.608 ( 2.900 0.348 -0.247) 2.932 6.721 ( 1.424 -1.465 -0.178) 2.051 7.107 ( 2.383 -2.962 -0.260) 3.811 7.237 ( 0.810 -2.026 0.671) 2.283 7.438 ( 1.483 -0.257 -0.619) 1.627 7.466 ( 0.194 -0.714 -0.114) 0.748 7.697 ( -1.317 0.575 0.582) 1.550 7.755 ( 1.993 -2.844 -0.531) 3.513 ======================= Grid point 3 (4/114) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 0.017 1.723 -0.105) 1.726 0.768 ( -1.776 3.435 2.148) 4.423 0.848 ( 2.564 -7.965 4.305) 9.410 0.872 ( 3.305 -0.162 0.363) 3.329 0.960 ( -4.309 -1.821 2.747) 5.425 1.034 ( 2.609 0.521 1.138) 2.894 1.141 ( -1.960 -0.378 -1.512) 2.504 1.300 ( 2.831 4.474 -1.444) 5.487 1.402 ( 0.240 -2.611 -0.466) 2.663 1.519 ( 1.596 0.393 1.106) 1.981 1.522 ( -0.191 -0.244 -0.920) 0.971 1.705 ( 5.481 -2.484 1.860) 6.299 1.892 ( -2.656 -1.661 0.672) 3.204 2.073 ( 0.553 -0.962 -0.576) 1.251 2.173 ( 6.094 -8.195 -2.702) 10.564 2.222 ( 2.629 -1.051 -0.220) 2.840 2.388 ( 5.838 -4.893 -1.827) 7.834 2.451 ( 2.516 -1.311 0.332) 2.857 2.530 ( 3.649 -0.536 1.181) 3.872 2.669 ( 0.407 -3.532 0.305) 3.569 2.724 ( -2.061 -2.152 0.191) 2.986 2.945 ( -1.536 5.400 -1.477) 5.805 4.330 ( -5.728 5.809 1.132) 8.236 5.019 ( -1.262 1.330 0.017) 1.833 5.589 ( -4.484 2.727 0.682) 5.292 5.738 ( 4.120 2.200 -1.473) 4.897 6.018 ( -4.261 0.052 1.626) 4.561 6.293 ( -0.167 -0.153 -0.400) 0.460 6.652 ( 2.770 -0.295 -0.653) 2.861 6.742 ( -0.245 -0.308 0.382) 0.549 7.182 ( 2.288 -2.484 -0.675) 3.444 7.262 ( -0.205 -0.648 0.813) 1.060 7.464 ( 1.220 -0.445 -0.859) 1.557 7.477 ( 0.061 -0.483 0.429) 0.649 7.671 ( -1.041 0.517 0.476) 1.256 7.815 ( 1.379 -1.928 -0.420) 2.407 ======================= Grid point 4 (5/114) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( 0.000 -0.000 0.000) 0.000 0.709 ( 0.000 -0.000 0.000) 0.000 0.913 ( 0.000 0.000 -0.000) 0.000 0.921 ( -0.000 -0.000 0.000) 0.000 0.990 ( 0.000 -0.000 0.000) 0.000 1.034 ( -0.000 0.000 0.000) 0.000 1.110 ( -0.000 -0.000 -0.000) 0.000 1.287 ( 0.000 -0.000 0.000) 0.000 1.426 ( 0.000 -0.000 0.000) 0.000 1.513 ( 0.000 -0.000 0.000) 0.000 1.537 ( 0.000 -0.000 -0.000) 0.000 1.775 ( 0.000 -0.000 0.000) 0.000 1.871 ( 0.000 -0.000 0.000) 0.000 2.081 ( 0.000 -0.000 0.000) 0.000 2.249 ( 0.000 -0.000 0.000) 0.000 2.266 ( 0.000 -0.000 -0.000) 0.000 2.473 ( 0.000 0.000 0.000) 0.000 2.488 ( 0.000 -0.000 0.000) 0.000 2.562 ( 0.000 -0.000 -0.000) 0.000 2.723 ( 0.000 -0.000 -0.000) 0.000 2.732 ( 0.000 -0.000 0.000) 0.000 2.879 ( 0.000 -0.000 -0.000) 0.000 4.232 ( 0.000 -0.000 0.000) 0.000 5.001 ( 0.000 -0.000 0.000) 0.000 5.535 ( 0.000 -0.000 0.000) 0.000 5.754 ( 0.000 -0.000 0.000) 0.000 5.986 ( 0.000 -0.000 0.000) 0.000 6.291 ( 0.000 -0.000 0.000) 0.000 6.681 ( 0.000 -0.000 0.000) 0.000 6.737 ( 0.000 -0.000 0.000) 0.000 7.223 ( 0.000 -0.000 0.000) 0.000 7.259 ( 0.000 -0.000 0.000) 0.000 7.476 ( 0.000 -0.000 -0.000) 0.000 7.482 ( 0.000 -0.000 0.000) 0.000 7.659 ( 0.000 -0.000 0.000) 0.000 7.839 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/114) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 11.512 -0.000 11.363) 16.175 0.579 ( 17.096 -0.000 -3.965) 17.549 0.802 ( 2.713 -0.000 -0.178) 2.719 0.821 ( 0.550 -0.000 2.418) 2.480 0.858 ( 18.973 -0.000 -4.428) 19.483 1.038 ( -2.543 0.000 3.614) 4.419 1.190 ( 11.983 -0.000 -1.251) 12.048 1.212 ( -4.698 0.000 0.517) 4.726 1.265 ( 1.011 -0.000 -1.020) 1.436 1.441 ( 5.231 -0.000 -3.727) 6.423 1.470 ( 3.513 -0.000 1.146) 3.695 1.527 ( -0.762 0.000 -2.035) 2.173 1.793 ( 3.950 -0.000 0.424) 3.972 1.892 ( -8.191 0.000 7.396) 11.036 2.066 ( 0.244 -0.000 -0.518) 0.573 2.146 ( 4.644 -0.000 1.998) 5.056 2.222 ( 8.282 -0.000 -2.536) 8.662 2.346 ( 2.337 -0.000 1.540) 2.799 2.483 ( 3.303 -0.000 1.225) 3.523 2.607 ( -3.474 0.000 0.946) 3.601 2.694 ( -1.603 0.000 1.045) 1.913 3.108 ( -1.528 0.000 -1.987) 2.507 4.545 ( -2.707 0.000 -2.015) 3.375 5.107 ( -3.771 0.000 1.947) 4.244 5.728 ( 5.291 -0.000 -2.323) 5.779 5.789 ( -9.447 0.000 3.466) 10.063 6.147 ( -9.965 0.000 -0.092) 9.965 6.259 ( 0.724 -0.000 -1.458) 1.628 6.651 ( 3.956 -0.000 -1.047) 4.092 6.684 ( 3.097 -0.000 0.572) 3.149 7.063 ( 2.760 -0.000 0.235) 2.770 7.204 ( 2.306 -0.000 0.666) 2.400 7.439 ( 0.948 -0.000 -0.593) 1.119 7.453 ( 0.608 -0.000 -0.694) 0.923 7.706 ( 3.430 -0.000 -0.639) 3.489 7.713 ( -1.668 0.000 1.062) 1.977 ======================= Grid point 11 (7/114) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 5.339 -3.385 6.791) 9.278 0.714 ( 14.172 9.668 -2.145) 17.289 0.803 ( -0.489 -0.198 2.579) 2.633 0.848 ( 3.919 0.549 -1.435) 4.209 0.968 ( 1.864 5.628 2.009) 6.259 1.088 ( 4.748 1.755 -0.512) 5.088 1.151 ( -0.598 0.912 -0.361) 1.148 1.322 ( 4.952 -1.536 -1.110) 5.302 1.460 ( 4.332 0.159 -0.503) 4.364 1.489 ( 3.620 1.908 -2.438) 4.763 1.522 ( 2.417 -1.077 0.088) 2.648 1.598 ( 11.594 -7.466 -3.041) 14.122 1.785 ( -4.383 -2.323 6.349) 8.057 1.904 ( 3.529 -6.503 0.149) 7.400 2.071 ( 0.263 -0.525 0.381) 0.700 2.221 ( 4.546 0.371 1.395) 4.769 2.330 ( 6.309 0.178 -1.341) 6.452 2.427 ( 5.418 -1.716 0.483) 5.704 2.511 ( 1.711 1.315 0.889) 2.334 2.586 ( -0.959 -2.518 0.426) 2.727 2.675 ( -2.664 -1.539 0.559) 3.126 3.057 ( -2.182 2.325 -1.858) 3.690 4.460 ( -5.587 2.877 -1.362) 6.430 5.042 ( -4.453 0.409 1.955) 4.880 5.661 ( -5.954 1.930 0.983) 6.336 5.784 ( 2.343 1.008 -1.443) 2.931 6.003 ( -7.443 -0.719 -0.027) 7.477 6.248 ( -2.931 -1.691 0.429) 3.411 6.687 ( 3.584 1.601 -0.490) 3.956 6.740 ( 2.647 0.016 -0.004) 2.647 7.126 ( 3.943 -1.274 0.067) 4.145 7.247 ( 2.079 -0.395 0.943) 2.317 7.454 ( 1.172 -0.230 -0.969) 1.538 7.465 ( 0.678 -0.301 -0.409) 0.847 7.686 ( -1.638 0.441 1.609) 2.337 7.773 ( 4.025 -0.967 -0.728) 4.203 ======================= Grid point 12 (8/114) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( -4.717 -1.193 1.616) 5.126 0.753 ( 13.924 15.081 -3.994) 20.911 0.871 ( 2.328 2.530 3.138) 4.655 0.887 ( 5.204 -1.177 1.585) 5.566 0.970 ( 4.961 0.449 -1.688) 5.260 1.089 ( 1.235 1.784 0.230) 2.182 1.147 ( 1.069 2.559 -1.858) 3.338 1.397 ( -1.054 6.373 0.953) 6.529 1.421 ( 5.146 -0.317 -0.524) 5.182 1.498 ( -0.457 -0.922 -0.978) 1.420 1.556 ( 1.567 0.871 0.113) 1.797 1.751 ( 0.661 -1.620 3.374) 3.801 1.824 ( 0.792 -2.507 3.089) 4.056 2.071 ( 1.281 -1.459 -1.198) 2.282 2.177 ( 8.745 -8.364 -2.291) 12.316 2.278 ( 4.150 1.067 0.711) 4.344 2.403 ( 2.717 -1.090 -0.545) 2.978 2.481 ( 1.452 0.642 0.810) 1.782 2.573 ( 2.031 -0.605 1.523) 2.610 2.631 ( 2.448 -3.921 -0.732) 4.680 2.673 ( -0.386 -3.059 0.014) 3.083 2.975 ( -2.217 3.913 -1.239) 4.665 4.303 ( -6.778 4.145 -0.032) 7.945 4.985 ( -3.612 -0.981 1.080) 3.895 5.569 ( -2.053 2.200 -1.437) 3.335 5.744 ( -6.203 -0.884 1.726) 6.499 5.968 ( 0.729 -0.876 -1.638) 1.996 6.231 ( -3.660 -3.292 1.076) 5.039 6.719 ( 3.286 1.543 -0.657) 3.689 6.758 ( 1.302 1.667 0.260) 2.131 7.203 ( 3.649 -0.954 -0.217) 3.778 7.274 ( 1.187 0.629 0.979) 1.662 7.473 ( 0.630 -0.515 -0.953) 1.253 7.476 ( 0.708 0.015 -0.120) 0.718 7.664 ( -0.983 0.260 1.755) 2.028 7.838 ( 3.373 -0.039 -0.514) 3.412 ======================= Grid point 13 (9/114) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -2.736 -3.617 -0.786) 4.603 0.745 ( 16.039 19.104 -2.202) 25.042 0.853 ( -1.725 -0.155 -0.431) 1.785 0.968 ( 3.206 -0.099 -0.192) 3.214 1.057 ( 4.086 0.669 -3.081) 5.161 1.069 ( 3.124 7.907 -2.926) 8.991 1.113 ( 0.526 -1.605 -0.197) 1.701 1.313 ( -0.493 4.616 1.704) 4.945 1.470 ( 2.359 1.317 0.179) 2.708 1.503 ( 0.170 -0.202 -0.636) 0.688 1.546 ( -0.349 2.019 0.018) 2.049 1.739 ( -4.463 -0.453 2.158) 4.978 1.880 ( 2.192 -1.134 2.416) 3.454 2.088 ( 0.609 0.180 -0.151) 0.653 2.269 ( 0.840 1.824 0.771) 2.151 2.320 ( 2.467 3.722 -0.926) 4.560 2.464 ( 1.073 -2.057 -1.023) 2.536 2.490 ( -0.011 0.546 1.221) 1.338 2.550 ( -2.888 2.326 1.532) 4.012 2.696 ( -0.421 -2.145 0.570) 2.260 2.752 ( 3.112 -2.217 0.079) 3.822 2.888 ( -1.877 3.355 -0.470) 3.873 4.214 ( -0.582 -1.794 -1.134) 2.201 4.967 ( -2.135 -2.545 0.773) 3.411 5.537 ( -0.563 -0.979 -0.887) 1.436 5.673 ( -5.489 -2.456 0.908) 6.081 6.003 ( 2.445 -0.723 -1.648) 3.036 6.228 ( -3.786 -4.097 1.136) 5.693 6.720 ( 0.860 3.631 0.389) 3.751 6.761 ( 1.933 1.075 -0.547) 2.279 7.242 ( 0.806 1.590 0.635) 1.892 7.282 ( 1.892 0.937 -0.070) 2.112 7.474 ( -0.546 0.153 -0.052) 0.569 7.486 ( 0.625 0.245 -0.587) 0.892 7.661 ( 0.075 -0.253 1.296) 1.322 7.867 ( 1.926 1.799 -0.100) 2.637 ======================= Grid point 14 (10/114) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 1.289 2.566 0.330) 2.890 0.709 ( 6.537 8.283 -1.034) 10.602 0.821 ( 0.327 3.850 -4.781) 6.147 0.943 ( -2.288 4.689 -1.014) 5.315 0.994 ( 3.977 3.934 -1.872) 5.899 1.123 ( 10.847 4.402 -7.319) 13.806 1.185 ( 2.539 -2.396 0.022) 3.491 1.260 ( -0.156 2.807 0.638) 2.883 1.450 ( -1.055 4.365 1.949) 4.895 1.496 ( -1.011 1.949 -1.567) 2.697 1.517 ( -0.198 -1.373 0.524) 1.483 1.645 ( -6.504 2.576 1.753) 7.212 1.924 ( 1.297 -0.548 1.297) 1.914 2.087 ( 0.043 0.974 0.352) 1.036 2.218 ( -2.468 4.415 1.138) 5.185 2.240 ( -3.631 10.024 1.545) 10.773 2.357 ( -8.977 7.352 2.931) 11.968 2.446 ( -1.013 2.268 -0.084) 2.486 2.496 ( -0.662 0.754 -1.358) 1.688 2.684 ( -1.184 1.201 0.587) 1.786 2.800 ( 2.979 2.503 -0.474) 3.920 2.885 ( 0.085 -5.811 0.990) 5.895 4.320 ( 4.767 -7.131 -2.101) 8.831 4.991 ( -0.427 -3.688 0.448) 3.740 5.557 ( -4.769 -6.192 3.138) 8.422 5.675 ( 3.662 -1.828 -3.509) 5.391 6.050 ( 1.815 -1.661 -0.756) 2.574 6.227 ( -4.024 -4.283 0.782) 5.929 6.672 ( 0.126 4.161 0.445) 4.187 6.766 ( 1.047 1.834 -0.334) 2.139 7.201 ( -0.961 3.679 0.839) 3.894 7.293 ( 1.557 1.902 -0.464) 2.501 7.453 ( -1.231 0.699 0.016) 1.416 7.485 ( 0.204 0.651 -0.225) 0.719 7.678 ( 0.874 -0.773 0.538) 1.285 7.848 ( 0.380 3.679 0.244) 3.707 ======================= Grid point 15 (11/114) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( -1.254 12.143 -0.160) 12.208 0.690 ( 4.245 15.384 -6.815) 17.353 0.737 ( -2.190 -3.241 0.619) 3.960 0.910 ( 1.258 2.532 0.278) 2.840 0.985 ( 4.443 7.058 -1.602) 8.492 1.172 ( 1.440 7.926 -1.972) 8.294 1.238 ( 3.083 2.659 -0.621) 4.118 1.282 ( 5.857 -3.044 -4.040) 7.739 1.370 ( -1.611 0.534 1.232) 2.097 1.437 ( -2.335 3.402 -0.369) 4.143 1.467 ( -4.496 6.955 0.603) 8.304 1.562 ( -0.185 -2.412 0.158) 2.424 1.856 ( -14.544 14.321 6.267) 21.352 1.950 ( 1.600 -0.054 0.970) 1.872 2.089 ( -0.689 0.822 -0.881) 1.388 2.117 ( -3.606 3.970 -0.066) 5.364 2.223 ( -2.458 4.550 1.244) 5.320 2.408 ( -0.401 1.911 0.052) 1.953 2.469 ( 2.037 2.816 -2.784) 4.453 2.619 ( -3.575 3.252 0.643) 4.875 2.826 ( 3.203 1.105 0.144) 3.391 2.979 ( 0.031 -6.725 0.658) 6.757 4.471 ( 2.815 -5.679 -0.742) 6.382 5.052 ( 0.854 -4.341 -0.283) 4.434 5.567 ( -4.202 -5.419 2.124) 7.178 5.814 ( 8.328 -5.012 -3.164) 10.222 6.082 ( -2.563 -2.734 1.511) 4.041 6.238 ( -1.392 -4.441 -0.582) 4.690 6.622 ( 0.256 3.765 0.171) 3.778 6.737 ( -0.469 3.072 0.180) 3.113 7.131 ( -1.012 4.266 0.346) 4.398 7.271 ( 0.389 3.346 -0.302) 3.382 7.424 ( -1.062 0.691 0.083) 1.270 7.476 ( 0.009 0.823 0.014) 0.823 7.706 ( 0.909 -0.963 -0.002) 1.324 7.788 ( -0.540 4.743 0.309) 4.784 ======================= Grid point 16 (12/114) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( -0.000 13.185 -0.000) 13.185 0.528 ( -0.000 16.424 -0.000) 16.424 0.744 ( -0.000 23.647 -0.000) 23.647 0.748 ( 0.000 -0.896 0.000) 0.896 0.935 ( -0.000 3.224 -0.000) 3.224 1.037 ( -0.000 5.103 -0.000) 5.103 1.206 ( -0.000 4.518 -0.000) 4.518 1.319 ( -0.000 4.206 -0.000) 4.206 1.333 ( 0.000 -0.810 0.000) 0.810 1.392 ( -0.000 1.397 -0.000) 1.397 1.476 ( 0.000 -3.199 0.000) 3.199 1.543 ( -0.000 9.521 -0.000) 9.521 1.621 ( 0.000 -4.574 0.000) 4.574 1.988 ( 0.000 -1.417 0.000) 1.417 2.006 ( -0.000 4.300 -0.000) 4.300 2.079 ( -0.000 0.845 -0.000) 0.845 2.144 ( -0.000 3.947 -0.000) 3.947 2.378 ( -0.000 1.230 -0.000) 1.230 2.489 ( -0.000 0.976 -0.000) 0.976 2.498 ( -0.000 5.349 -0.000) 5.349 2.846 ( -0.000 0.497 -0.000) 0.497 3.062 ( 0.000 -5.257 0.000) 5.257 4.548 ( 0.000 -3.149 0.000) 3.149 5.115 ( 0.000 -3.536 0.000) 3.536 5.595 ( 0.000 -3.188 0.000) 3.188 5.999 ( 0.000 -7.746 0.000) 7.746 6.059 ( 0.000 -1.394 0.000) 1.394 6.297 ( 0.000 -4.576 0.000) 4.576 6.573 ( -0.000 3.950 -0.000) 3.950 6.684 ( -0.000 3.127 -0.000) 3.127 7.069 ( -0.000 3.398 -0.000) 3.398 7.223 ( -0.000 3.686 -0.000) 3.686 7.409 ( -0.000 0.196 -0.000) 0.196 7.464 ( -0.000 0.888 -0.000) 0.888 7.718 ( -0.000 4.379 -0.000) 4.379 7.727 ( 0.000 -0.871 0.000) 0.871 ======================= Grid point 19 (13/114) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( -3.670 0.000 3.321) 4.950 0.805 ( 1.363 -0.000 1.066) 1.731 0.877 ( 6.685 -0.000 4.256) 7.925 0.949 ( 5.508 -0.000 -5.118) 7.519 1.101 ( -1.049 0.000 3.300) 3.463 1.147 ( 1.687 -0.000 -2.756) 3.231 1.240 ( 10.840 -0.000 0.430) 10.848 1.413 ( 7.750 -0.000 -0.784) 7.789 1.492 ( 0.314 -0.000 -1.776) 1.803 1.498 ( -2.625 0.000 1.678) 3.116 1.623 ( 7.115 -0.000 -5.916) 9.254 1.669 ( -3.192 0.000 8.550) 9.127 1.800 ( 17.744 -0.000 -4.778) 18.376 1.904 ( 1.943 -0.000 1.961) 2.760 2.075 ( 1.154 -0.000 1.052) 1.562 2.299 ( 4.550 -0.000 1.803) 4.894 2.419 ( 4.365 -0.000 -0.241) 4.372 2.510 ( 7.278 -0.000 1.179) 7.373 2.526 ( -1.215 0.000 -0.580) 1.347 2.582 ( 3.044 -0.000 -0.209) 3.051 2.621 ( -2.976 0.000 0.286) 2.990 3.031 ( -2.656 0.000 -1.114) 2.880 4.374 ( -7.794 0.000 -1.205) 7.886 4.967 ( -5.858 0.000 2.619) 6.417 5.615 ( -1.689 0.000 -1.462) 2.234 5.718 ( -10.555 0.000 0.709) 10.579 5.957 ( 2.383 -0.000 -2.484) 3.443 6.176 ( -4.931 0.000 2.700) 5.622 6.738 ( 2.598 -0.000 -0.597) 2.666 6.791 ( 2.843 -0.000 -0.359) 2.866 7.188 ( 4.767 -0.000 0.255) 4.774 7.283 ( 2.193 -0.000 1.076) 2.443 7.464 ( 0.814 -0.000 -1.207) 1.456 7.477 ( 1.102 -0.000 -0.303) 1.143 7.668 ( -1.521 0.000 2.444) 2.879 7.838 ( 4.858 -0.000 -0.755) 4.916 ======================= Grid point 20 (14/114) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -5.814 -1.098 0.850) 5.977 0.830 ( 1.253 -0.146 -0.038) 1.262 0.971 ( 3.905 1.138 0.365) 4.083 1.013 ( 3.702 -1.425 -1.702) 4.316 1.089 ( 1.432 3.100 2.828) 4.434 1.122 ( -1.784 0.912 -1.537) 2.525 1.350 ( 11.809 7.631 -1.290) 14.119 1.415 ( -4.599 1.647 2.213) 5.362 1.486 ( 2.231 1.892 -1.494) 3.285 1.536 ( 5.780 0.839 -0.283) 5.848 1.616 ( 3.034 4.709 0.066) 5.602 1.713 ( 0.086 -0.222 2.487) 2.499 1.888 ( 2.919 2.263 1.453) 3.969 2.054 ( 1.681 -3.791 -2.211) 4.700 2.199 ( 9.063 -6.846 -0.826) 11.389 2.364 ( 4.419 1.024 1.308) 4.720 2.459 ( 2.925 1.974 -0.074) 3.530 2.503 ( -0.228 0.959 0.193) 1.004 2.575 ( -1.564 -0.498 0.568) 1.736 2.637 ( 2.475 -1.062 -0.337) 2.714 2.670 ( 7.352 -3.034 0.105) 7.954 2.974 ( -2.827 1.860 -0.258) 3.394 4.229 ( -7.843 1.607 -0.400) 8.016 4.897 ( -5.131 -1.981 2.094) 5.885 5.530 ( -10.065 0.206 0.348) 10.073 5.618 ( -0.836 -1.323 -2.711) 3.131 5.995 ( 2.623 0.200 -1.684) 3.124 6.125 ( -4.897 -2.700 3.265) 6.475 6.774 ( 2.661 0.580 -0.775) 2.832 6.812 ( 1.567 1.778 -0.237) 2.382 7.260 ( 4.162 0.140 0.210) 4.170 7.310 ( 1.665 0.785 0.936) 2.065 7.472 ( 0.298 -0.152 -1.183) 1.229 7.493 ( 1.054 0.170 -0.050) 1.069 7.656 ( -0.835 -0.080 2.561) 2.695 7.903 ( 4.128 0.731 -0.517) 4.224 ======================= Grid point 21 (15/114) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( -4.533 -4.516 -0.418) 6.412 0.844 ( 1.426 0.662 -2.158) 2.669 0.962 ( -1.218 2.494 0.682) 2.858 1.020 ( -2.806 2.634 1.071) 3.995 1.096 ( 2.228 -0.840 0.249) 2.394 1.132 ( 4.602 0.657 -2.024) 5.070 1.335 ( -3.218 1.504 1.230) 3.758 1.425 ( 14.769 10.997 -3.704) 18.782 1.484 ( 1.750 1.994 -1.462) 3.029 1.564 ( -0.237 3.537 2.587) 4.388 1.596 ( 4.542 5.343 -3.952) 8.050 1.688 ( -2.181 1.795 4.216) 5.075 1.916 ( 2.076 0.153 0.922) 2.277 2.088 ( 0.015 -0.870 -0.471) 0.989 2.302 ( 0.124 1.302 0.454) 1.384 2.402 ( 1.563 3.215 -0.670) 3.637 2.477 ( 1.783 0.304 -0.474) 1.870 2.504 ( 0.800 0.230 1.680) 1.875 2.565 ( 0.040 2.734 1.208) 2.989 2.666 ( -0.325 -0.553 -0.104) 0.650 2.780 ( 3.269 0.004 0.842) 3.376 2.900 ( -2.068 2.778 0.007) 3.464 4.158 ( -1.365 -3.933 -1.360) 4.380 4.881 ( -2.992 -4.147 1.298) 5.276 5.403 ( -9.820 -4.524 2.047) 11.004 5.640 ( 2.918 -0.785 -4.564) 5.474 6.021 ( 0.901 -0.388 -0.006) 0.981 6.110 ( -3.942 -3.807 2.141) 5.883 6.778 ( 0.494 3.006 -0.070) 3.047 6.813 ( 2.286 1.552 -0.645) 2.837 7.288 ( 1.117 2.538 0.844) 2.898 7.331 ( 2.606 0.868 0.004) 2.747 7.467 ( -0.459 0.280 -0.830) 0.989 7.501 ( 0.667 0.540 0.017) 0.859 7.660 ( -0.025 -0.539 1.840) 1.918 7.934 ( 2.544 2.416 -0.183) 3.513 ======================= Grid point 22 (16/114) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -1.931 -7.465 -0.080) 7.712 0.816 ( -0.516 5.776 -1.736) 6.053 0.907 ( -1.490 2.599 -0.494) 3.036 0.949 ( -0.642 1.536 1.158) 2.028 1.149 ( 5.158 0.596 -2.334) 5.692 1.191 ( 2.436 -1.287 -1.218) 3.013 1.278 ( -2.009 1.080 0.525) 2.340 1.463 ( -4.314 5.980 2.723) 7.860 1.477 ( 12.055 11.446 -6.193) 17.740 1.497 ( 1.998 -0.167 0.422) 2.049 1.575 ( 4.718 7.211 -3.841) 9.435 1.628 ( -1.926 4.247 4.097) 6.207 1.936 ( 0.020 0.100 0.759) 0.766 2.087 ( -0.569 -0.223 -0.004) 0.611 2.240 ( -2.167 4.539 0.631) 5.069 2.335 ( -6.313 14.463 2.529) 15.982 2.358 ( -3.196 6.451 1.481) 7.350 2.478 ( 0.190 3.353 -0.160) 3.362 2.516 ( 1.005 0.801 -0.944) 1.595 2.699 ( 2.053 0.182 0.654) 2.162 2.803 ( -2.193 -3.333 0.574) 4.031 2.863 ( 1.514 1.495 -0.036) 2.128 4.270 ( 2.892 -8.695 -1.719) 9.323 4.918 ( -1.013 -5.308 0.525) 5.429 5.373 ( -5.651 -7.925 2.135) 9.965 5.709 ( 4.367 -2.763 -3.955) 6.508 6.028 ( -1.930 -1.325 1.703) 2.895 6.119 ( -1.572 -3.733 0.220) 4.056 6.731 ( -0.040 3.930 0.093) 3.932 6.816 ( 1.304 2.422 -0.371) 2.776 7.250 ( -0.080 4.164 0.586) 4.206 7.347 ( 1.597 2.038 -0.090) 2.590 7.447 ( -0.767 0.819 -0.402) 1.192 7.499 ( 0.221 0.858 0.020) 0.886 7.677 ( 0.347 -1.028 0.751) 1.320 7.915 ( 0.894 4.192 0.038) 4.287 ======================= Grid point 23 (17/114) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 0.000 -5.018 0.000) 5.018 0.692 ( -0.000 9.424 -0.000) 9.424 0.828 ( -0.000 6.116 -0.000) 6.116 0.952 ( -0.000 0.538 -0.000) 0.538 1.207 ( -0.000 1.935 -0.000) 1.935 1.221 ( -0.000 2.603 -0.000) 2.603 1.258 ( 0.000 -0.336 0.000) 0.336 1.301 ( -0.000 6.492 -0.000) 6.492 1.457 ( -0.000 6.262 -0.000) 6.262 1.522 ( -0.000 2.517 -0.000) 2.517 1.522 ( -0.000 8.074 -0.000) 8.074 1.528 ( -0.000 3.362 -0.000) 3.362 1.887 ( -0.000 7.990 -0.000) 7.990 2.022 ( -0.000 11.472 -0.000) 11.472 2.086 ( 0.000 -0.092 0.000) 0.092 2.149 ( -0.000 5.588 -0.000) 5.588 2.279 ( -0.000 5.604 -0.000) 5.604 2.437 ( -0.000 2.846 -0.000) 2.846 2.516 ( -0.000 0.774 -0.000) 0.774 2.654 ( -0.000 5.887 -0.000) 5.887 2.865 ( -0.000 0.896 -0.000) 0.896 2.876 ( 0.000 -7.936 0.000) 7.936 4.406 ( 0.000 -7.481 0.000) 7.481 4.987 ( 0.000 -5.621 0.000) 5.621 5.443 ( 0.000 -7.949 0.000) 7.949 5.808 ( 0.000 -5.649 0.000) 5.649 6.022 ( 0.000 -1.206 0.000) 1.206 6.164 ( 0.000 -4.546 0.000) 4.546 6.678 ( -0.000 3.921 -0.000) 3.921 6.783 ( -0.000 3.573 -0.000) 3.573 7.187 ( -0.000 4.803 -0.000) 4.803 7.322 ( -0.000 3.246 -0.000) 3.246 7.427 ( -0.000 0.963 -0.000) 0.963 7.488 ( -0.000 0.907 -0.000) 0.907 7.697 ( 0.000 -1.233 0.000) 1.233 7.855 ( -0.000 5.228 -0.000) 5.228 ======================= Grid point 28 (18/114) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( -7.539 0.000 -0.220) 7.542 0.856 ( 2.199 -0.000 -1.132) 2.474 0.994 ( -1.222 0.000 0.466) 1.308 1.041 ( -5.105 0.000 0.498) 5.129 1.073 ( 2.885 -0.000 0.393) 2.912 1.152 ( 2.953 -0.000 0.026) 2.953 1.352 ( -3.979 0.000 1.117) 4.133 1.460 ( 1.991 -0.000 -0.534) 2.061 1.561 ( 3.171 -0.000 1.531) 3.521 1.637 ( 5.438 -0.000 -1.546) 5.654 1.677 ( 0.342 -0.000 6.820) 6.828 1.825 ( 7.689 -0.000 -4.862) 9.097 1.933 ( 0.720 -0.000 -0.298) 0.780 2.045 ( 2.298 -0.000 -2.132) 3.135 2.281 ( 6.283 -0.000 -0.349) 6.293 2.432 ( 2.839 -0.000 0.693) 2.923 2.483 ( -0.219 0.000 0.498) 0.544 2.533 ( -1.495 0.000 0.039) 1.495 2.545 ( 2.678 -0.000 0.487) 2.722 2.686 ( 3.975 -0.000 -0.447) 4.000 2.789 ( 9.064 -0.000 -0.177) 9.066 2.940 ( -3.059 0.000 0.392) 3.085 4.113 ( -7.472 0.000 -0.044) 7.472 4.812 ( -4.000 0.000 2.039) 4.489 5.339 ( -11.996 0.000 0.733) 12.019 5.630 ( 2.436 -0.000 -4.698) 5.292 6.029 ( 1.692 -0.000 -1.037) 1.985 6.043 ( -4.174 0.000 4.129) 5.871 6.816 ( 2.404 -0.000 -0.824) 2.541 6.839 ( 0.587 -0.000 -0.258) 0.641 7.325 ( 3.667 -0.000 0.235) 3.675 7.341 ( 1.235 -0.000 0.766) 1.453 7.470 ( -0.052 0.000 -1.122) 1.123 7.510 ( 0.874 -0.000 0.140) 0.885 7.652 ( -0.423 0.000 2.384) 2.422 7.967 ( 3.341 -0.000 -0.354) 3.359 ======================= Grid point 29 (19/114) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( -5.571 -4.577 -0.661) 7.241 0.884 ( 2.741 0.838 -2.290) 3.669 0.950 ( -3.345 0.582 1.084) 3.564 0.970 ( -3.562 -0.119 1.653) 3.928 1.128 ( 2.385 -0.909 -0.041) 2.553 1.184 ( 1.679 0.365 -0.887) 1.933 1.302 ( -2.219 0.654 0.450) 2.357 1.475 ( 0.508 0.159 -0.191) 0.566 1.580 ( 0.332 2.446 1.509) 2.893 1.663 ( 0.900 1.844 -0.266) 2.070 1.705 ( 2.744 2.177 2.775) 4.469 1.860 ( 7.415 8.192 -3.792) 11.682 1.940 ( 0.752 0.333 -0.504) 0.965 2.075 ( 0.324 -0.696 -0.501) 0.917 2.326 ( 0.636 1.554 -0.106) 1.683 2.446 ( 0.180 1.323 -0.273) 1.363 2.490 ( 0.320 0.579 1.169) 1.343 2.524 ( 0.237 -0.060 0.206) 0.319 2.595 ( 2.044 -1.973 0.849) 2.965 2.707 ( 1.122 5.069 -0.580) 5.224 2.871 ( 3.811 4.468 0.249) 5.878 2.896 ( -1.446 0.650 0.256) 1.606 4.059 ( -2.430 -5.340 -0.453) 5.884 4.796 ( -1.486 -2.914 1.105) 3.453 5.206 ( -7.637 -3.539 0.687) 8.445 5.659 ( 1.977 -0.977 -3.458) 4.101 6.005 ( -2.199 -0.453 2.618) 3.449 6.053 ( 0.353 -1.156 -0.232) 1.231 6.819 ( 0.277 2.411 -0.148) 2.432 6.852 ( 1.210 0.094 -0.461) 1.299 7.339 ( 0.742 2.262 0.469) 2.426 7.375 ( 2.040 0.063 0.146) 2.046 7.462 ( -0.454 0.258 -0.684) 0.860 7.517 ( 0.432 0.426 0.116) 0.617 7.656 ( -0.042 -0.433 1.306) 1.377 7.996 ( 1.687 1.616 -0.136) 2.340 ======================= Grid point 30 (20/114) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 0.000 -8.487 0.000) 8.487 0.887 ( -0.000 4.174 -0.000) 4.174 0.914 ( -0.000 0.977 -0.000) 0.977 0.939 ( 0.000 -1.094 0.000) 1.094 1.169 ( 0.000 -2.109 0.000) 2.109 1.192 ( 0.000 -0.110 0.000) 0.110 1.271 ( -0.000 1.094 -0.000) 1.094 1.479 ( 0.000 -0.495 0.000) 0.495 1.518 ( -0.000 6.190 -0.000) 6.190 1.631 ( -0.000 3.896 -0.000) 3.896 1.691 ( -0.000 4.175 -0.000) 4.175 1.811 ( -0.000 10.295 -0.000) 10.295 1.934 ( -0.000 0.461 -0.000) 0.461 2.078 ( 0.000 -0.198 0.000) 0.198 2.286 ( -0.000 4.069 -0.000) 4.069 2.413 ( -0.000 3.621 -0.000) 3.621 2.452 ( -0.000 7.292 -0.000) 7.292 2.522 ( 0.000 -0.249 0.000) 0.249 2.568 ( -0.000 11.347 -0.000) 11.347 2.677 ( 0.000 -5.952 0.000) 5.952 2.812 ( -0.000 6.226 -0.000) 6.226 2.885 ( -0.000 0.344 -0.000) 0.344 4.161 ( 0.000 -9.842 0.000) 9.842 4.839 ( 0.000 -4.751 0.000) 4.751 5.221 ( 0.000 -7.158 0.000) 7.158 5.698 ( 0.000 -2.698 0.000) 2.698 5.997 ( 0.000 -0.644 0.000) 0.644 6.075 ( 0.000 -1.991 0.000) 1.991 6.780 ( -0.000 3.426 -0.000) 3.426 6.852 ( -0.000 1.324 -0.000) 1.324 7.304 ( -0.000 3.620 -0.000) 3.620 7.384 ( -0.000 1.219 -0.000) 1.219 7.450 ( -0.000 0.614 -0.000) 0.614 7.512 ( -0.000 0.803 -0.000) 0.803 7.667 ( 0.000 -0.881 0.000) 0.881 7.975 ( -0.000 3.289 -0.000) 3.289 ======================= Grid point 38 (21/114) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( 0.000 -0.000 0.000) 0.000 0.912 ( 0.000 -0.000 0.000) 0.000 0.919 ( 0.000 -0.000 0.000) 0.000 0.945 ( 0.000 -0.000 0.000) 0.000 1.139 ( 0.000 -0.000 0.000) 0.000 1.197 ( 0.000 -0.000 0.000) 0.000 1.291 ( 0.000 -0.000 0.000) 0.000 1.482 ( 0.000 -0.000 0.000) 0.000 1.607 ( 0.000 -0.000 0.000) 0.000 1.677 ( 0.000 -0.000 0.000) 0.000 1.746 ( 0.000 -0.000 0.000) 0.000 1.940 ( 0.000 -0.000 0.000) 0.000 1.966 ( 0.000 -0.000 0.000) 0.000 2.076 ( 0.000 -0.000 0.000) 0.000 2.346 ( 0.000 -0.000 0.000) 0.000 2.449 ( 0.000 -0.000 0.000) 0.000 2.508 ( 0.000 -0.000 0.000) 0.000 2.523 ( 0.000 -0.000 0.000) 0.000 2.593 ( 0.000 -0.000 0.000) 0.000 2.763 ( 0.000 -0.000 0.000) 0.000 2.882 ( 0.000 -0.000 0.000) 0.000 2.954 ( 0.000 -0.000 0.000) 0.000 3.988 ( 0.000 -0.000 0.000) 0.000 4.769 ( 0.000 -0.000 0.000) 0.000 5.116 ( 0.000 -0.000 0.000) 0.000 5.661 ( 0.000 -0.000 0.000) 0.000 5.988 ( 0.000 -0.000 0.000) 0.000 6.050 ( 0.000 -0.000 0.000) 0.000 6.844 ( 0.000 -0.000 0.000) 0.000 6.854 ( 0.000 -0.000 0.000) 0.000 7.363 ( 0.000 -0.000 0.000) 0.000 7.392 ( 0.000 -0.000 0.000) 0.000 7.459 ( 0.000 -0.000 0.000) 0.000 7.524 ( 0.000 -0.000 0.000) 0.000 7.654 ( 0.000 -0.000 0.000) 0.000 8.020 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 67 (22/114) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( -7.602 0.000 14.488) 16.361 0.326 ( -9.703 0.000 14.607) 17.536 0.568 ( 0.007 -0.000 24.668) 24.668 0.754 ( 0.360 -0.000 0.556) 0.663 0.869 ( 2.698 -0.000 -1.437) 3.056 1.036 ( -0.575 0.000 1.653) 1.750 1.089 ( 2.595 -0.000 -2.356) 3.505 1.255 ( -0.360 0.000 -2.245) 2.273 1.283 ( -0.640 0.000 -1.564) 1.690 1.429 ( 3.313 -0.000 0.059) 3.314 1.543 ( -4.392 0.000 2.170) 4.899 1.709 ( -1.149 0.000 0.192) 1.165 1.754 ( -13.791 0.000 0.635) 13.806 1.920 ( 3.357 -0.000 -5.534) 6.473 1.999 ( 0.529 -0.000 -1.857) 1.931 2.057 ( 25.524 -0.000 -2.262) 25.624 2.119 ( -2.059 0.000 2.469) 3.215 2.134 ( 4.056 -0.000 3.963) 5.671 2.380 ( -0.039 0.000 -0.301) 0.303 2.523 ( -3.068 0.000 1.603) 3.461 2.655 ( 1.370 -0.000 -1.403) 1.961 3.064 ( -0.768 0.000 -6.642) 6.686 4.628 ( -2.319 0.000 3.786) 4.440 5.124 ( 2.252 -0.000 -3.778) 4.398 5.658 ( -2.625 0.000 2.175) 3.409 5.991 ( 9.487 -0.000 -4.203) 10.376 6.186 ( -8.293 0.000 3.379) 8.955 6.360 ( 1.450 -0.000 -0.604) 1.571 6.529 ( -3.398 0.000 1.145) 3.586 6.636 ( 1.391 -0.000 -0.498) 1.477 7.038 ( -0.008 0.000 1.339) 1.339 7.160 ( 0.371 -0.000 -0.201) 0.422 7.425 ( -0.444 0.000 0.945) 1.044 7.448 ( -0.602 0.000 0.290) 0.668 7.646 ( -0.404 0.000 -0.592) 0.717 7.720 ( 0.942 -0.000 -1.754) 1.991 ======================= Grid point 68 (23/114) ======================= q-point: ( 0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( -1.748 -6.566 11.831) 13.644 0.494 ( 12.326 -10.461 2.482) 16.356 0.765 ( 5.191 -3.419 6.332) 8.873 0.782 ( 4.129 -4.080 8.482) 10.278 0.910 ( 0.479 -2.460 1.597) 2.972 1.055 ( 3.138 -0.565 1.310) 3.447 1.142 ( 0.386 -4.484 -0.880) 4.586 1.256 ( 1.218 -1.526 -1.653) 2.558 1.293 ( 1.105 -1.764 -3.170) 3.792 1.421 ( -8.216 -2.044 4.813) 9.738 1.504 ( 0.301 0.890 0.867) 1.278 1.574 ( -3.125 0.747 4.820) 5.792 1.707 ( 4.289 2.978 -0.274) 5.228 1.943 ( 2.179 1.847 -3.708) 4.681 2.060 ( 6.070 -1.580 -1.037) 6.357 2.107 ( 1.726 0.814 0.554) 1.987 2.127 ( 0.190 -0.454 3.490) 3.524 2.379 ( 0.092 -0.646 -0.008) 0.653 2.433 ( 6.392 -2.860 -4.898) 8.546 2.538 ( 5.405 -0.287 0.128) 5.414 2.694 ( -1.194 -4.344 -3.077) 5.456 3.020 ( -0.640 1.938 -7.419) 7.694 4.584 ( -3.234 1.262 2.486) 4.270 5.116 ( -0.177 2.186 -2.943) 3.671 5.642 ( 1.294 1.442 0.360) 1.970 6.005 ( -10.853 3.208 3.802) 11.939 6.106 ( 6.648 2.963 -4.025) 8.317 6.308 ( -5.383 -1.211 0.652) 5.556 6.565 ( 3.640 -0.530 0.551) 3.719 6.670 ( 1.821 -1.243 0.228) 2.217 7.059 ( 1.026 -1.508 1.340) 2.263 7.190 ( 1.498 -2.037 -0.275) 2.544 7.421 ( 0.240 0.359 0.366) 0.566 7.452 ( -0.064 -1.011 0.201) 1.033 7.667 ( 1.250 -2.131 -1.025) 2.675 7.722 ( 0.253 0.424 -0.941) 1.063 ======================= Grid point 69 (24/114) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( -1.787 -4.534 9.699) 10.855 0.735 ( 5.396 -3.038 -1.133) 6.296 0.817 ( 3.663 -2.061 3.364) 5.384 0.887 ( -0.708 -0.822 -0.135) 1.093 1.000 ( 3.462 -1.872 4.653) 6.094 1.092 ( -4.493 -3.884 2.902) 6.610 1.194 ( -2.919 -1.531 2.024) 3.868 1.280 ( -0.611 0.097 -0.413) 0.744 1.333 ( 2.371 -0.031 -2.234) 3.258 1.490 ( 4.892 -6.128 2.143) 8.129 1.506 ( 3.466 -2.073 1.062) 4.176 1.585 ( 0.965 -3.894 1.620) 4.326 1.803 ( 9.115 -3.580 -1.375) 9.889 1.935 ( 1.182 1.812 -2.145) 3.046 2.094 ( -1.488 0.313 1.548) 2.169 2.167 ( 4.140 -0.459 1.840) 4.554 2.209 ( 6.267 -3.215 -1.067) 7.124 2.407 ( 1.669 -1.660 0.828) 2.495 2.505 ( 2.087 -1.884 1.045) 2.999 2.618 ( 3.269 -0.572 -1.562) 3.668 2.703 ( -2.642 -3.252 -2.475) 4.867 2.957 ( -0.490 3.386 -6.272) 7.144 4.505 ( -4.570 2.630 2.018) 5.646 5.053 ( -1.656 3.472 -2.828) 4.774 5.649 ( 3.712 4.117 -1.549) 5.756 5.798 ( -9.343 2.918 2.980) 10.232 6.112 ( -0.800 2.067 -0.396) 2.252 6.275 ( -1.568 -1.503 -0.463) 2.221 6.611 ( 2.500 0.451 0.499) 2.589 6.721 ( 1.773 -1.512 0.111) 2.333 7.112 ( 1.842 -2.239 0.725) 2.988 7.242 ( 1.297 -1.986 -0.225) 2.383 7.430 ( 0.776 -0.398 -0.135) 0.883 7.469 ( 0.258 -1.126 0.389) 1.219 7.702 ( -0.070 0.459 -0.146) 0.487 7.736 ( 1.860 -2.342 -1.128) 3.197 ======================= Grid point 70 (25/114) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( -5.235 -3.453 9.137) 11.082 0.754 ( -0.396 3.307 -1.605) 3.697 0.868 ( -0.503 -0.190 -0.765) 0.935 0.947 ( 2.199 -5.232 2.577) 6.233 1.043 ( -1.735 0.240 4.330) 4.671 1.062 ( -3.156 -2.320 2.229) 4.507 1.150 ( -3.753 -1.228 2.650) 4.756 1.265 ( 2.499 3.815 -2.204) 5.066 1.390 ( 1.517 -2.603 -0.607) 3.073 1.507 ( -0.051 -0.374 -0.181) 0.418 1.559 ( 0.453 0.341 2.194) 2.267 1.751 ( 8.009 -0.045 1.071) 8.080 1.911 ( -1.928 1.046 1.736) 2.797 2.029 ( 2.896 -3.738 -2.958) 5.577 2.114 ( 5.219 -6.902 -2.491) 9.004 2.230 ( 2.599 -0.620 1.112) 2.894 2.353 ( 5.633 -4.154 -1.269) 7.113 2.465 ( 2.719 -0.800 0.811) 2.948 2.567 ( 3.165 -0.137 1.995) 3.744 2.649 ( 0.658 -1.239 -2.693) 3.036 2.714 ( -1.585 -4.346 -0.345) 4.638 2.884 ( -0.361 4.093 -3.963) 5.709 4.379 ( -6.211 4.175 3.319) 8.187 4.981 ( -0.657 2.424 -3.585) 4.377 5.585 ( -3.069 3.595 -1.010) 4.833 5.729 ( 1.889 1.367 0.585) 2.404 6.054 ( -4.223 0.080 1.620) 4.524 6.278 ( 0.223 -0.306 -0.979) 1.049 6.645 ( 2.252 0.002 -0.033) 2.252 6.753 ( 0.246 -0.629 0.595) 0.901 7.171 ( 1.984 -1.840 -0.247) 2.717 7.272 ( 0.221 -0.617 0.118) 0.666 7.450 ( 0.798 -0.625 -0.473) 1.119 7.488 ( 0.071 -0.929 0.571) 1.093 7.684 ( -0.210 1.388 0.823) 1.628 7.796 ( 1.658 -2.136 -1.384) 3.037 ======================= Grid point 71 (26/114) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( -6.352 -5.802 9.244) 12.628 0.685 ( -2.116 0.737 -0.980) 2.446 0.862 ( 1.835 3.146 -2.473) 4.403 0.952 ( -5.942 -0.479 1.966) 6.277 1.010 ( -1.701 3.107 1.535) 3.861 1.091 ( -4.392 -4.329 4.516) 7.643 1.124 ( 0.913 -1.346 1.049) 1.935 1.261 ( 2.887 1.473 -2.534) 4.114 1.425 ( 0.421 -0.292 -0.402) 0.651 1.513 ( 0.138 -0.374 0.525) 0.660 1.557 ( -0.784 0.241 1.410) 1.631 1.824 ( -0.274 3.032 3.832) 4.894 1.844 ( 1.512 2.923 -2.129) 3.920 2.051 ( 0.738 -0.203 -2.508) 2.622 2.251 ( 1.341 -1.675 -0.866) 2.314 2.265 ( 0.424 -0.831 0.838) 1.254 2.452 ( 0.807 -2.001 -2.134) 3.035 2.494 ( 0.560 1.067 0.838) 1.467 2.575 ( -0.206 2.111 0.770) 2.256 2.693 ( 2.650 0.024 -2.580) 3.698 2.727 ( -1.697 0.554 -0.294) 1.809 2.861 ( 1.248 -2.391 -1.401) 3.039 4.271 ( -2.539 0.512 3.655) 4.480 4.959 ( 1.366 0.308 -3.814) 4.063 5.525 ( -1.494 -0.982 -0.868) 1.987 5.754 ( 3.191 1.467 -0.027) 3.512 6.003 ( -3.376 -0.903 1.476) 3.793 6.283 ( 0.818 0.244 -0.758) 1.142 6.675 ( 1.135 -0.198 -0.416) 1.225 6.750 ( -0.939 0.136 1.060) 1.422 7.212 ( 1.170 -0.418 -0.824) 1.491 7.265 ( -0.818 0.886 0.408) 1.273 7.465 ( 0.419 -0.365 -0.540) 0.776 7.495 ( -0.595 -0.447 0.760) 1.064 7.668 ( 0.333 1.396 0.796) 1.641 7.827 ( 0.406 -0.452 -1.106) 1.262 ======================= Grid point 72 (27/114) ======================= q-point: (-0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( -6.478 -7.627 10.297) 14.358 0.683 ( -1.444 -1.735 -3.425) 4.102 0.799 ( 0.807 6.944 -1.217) 7.095 0.871 ( -1.665 1.972 0.212) 2.590 0.943 ( -2.329 1.561 0.916) 2.950 1.030 ( -6.091 -0.572 1.617) 6.328 1.177 ( 0.866 -0.415 1.135) 1.487 1.314 ( 0.601 -5.128 -0.539) 5.192 1.410 ( 0.650 2.971 0.100) 3.043 1.517 ( -0.962 -0.512 0.751) 1.324 1.542 ( -1.156 0.010 1.045) 1.558 1.706 ( -5.784 4.135 2.090) 7.411 1.862 ( 4.661 4.924 -2.425) 7.201 2.049 ( 0.262 0.433 -2.535) 2.585 2.216 ( -4.545 5.357 1.454) 7.174 2.238 ( -2.751 1.828 1.285) 3.544 2.402 ( -3.449 4.245 -1.029) 5.565 2.457 ( -2.439 2.006 0.874) 3.277 2.529 ( -3.971 1.587 0.936) 4.378 2.660 ( -1.738 3.763 -0.153) 4.148 2.688 ( 2.151 2.680 -2.968) 4.540 2.941 ( 1.624 -5.345 -1.679) 5.833 4.340 ( 4.298 -6.402 2.189) 8.015 4.981 ( 2.048 -0.509 -3.491) 4.079 5.565 ( 2.651 -3.860 -1.310) 4.863 5.776 ( -0.752 -1.153 1.752) 2.228 5.994 ( 1.343 -0.696 -0.400) 1.564 6.293 ( 1.120 0.331 -0.351) 1.220 6.666 ( -2.098 0.483 0.451) 2.200 6.741 ( -0.164 0.172 0.407) 0.471 7.195 ( -1.712 2.439 0.421) 3.009 7.244 ( 0.023 1.100 -0.760) 1.337 7.469 ( -0.223 -0.136 -0.306) 0.403 7.485 ( -1.193 0.127 1.051) 1.595 7.664 ( 1.139 0.881 -0.143) 1.447 7.812 ( -1.104 1.429 -0.645) 1.918 ======================= Grid point 73 (28/114) ======================= q-point: (-0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -9.658 -5.794 11.690) 16.233 0.550 ( -6.318 7.476 4.305) 10.693 0.791 ( 0.885 1.093 -2.560) 2.921 0.846 ( 1.654 2.560 0.413) 3.076 0.923 ( 4.024 2.417 -3.561) 5.892 0.966 ( -5.242 -3.128 0.616) 6.135 1.182 ( 0.549 0.393 0.305) 0.741 1.342 ( -1.039 -0.065 1.277) 1.648 1.408 ( -1.865 -2.075 1.183) 3.031 1.468 ( -7.426 6.098 1.417) 9.713 1.506 ( -2.278 -1.085 3.074) 3.977 1.602 ( -1.228 0.471 1.143) 1.743 1.824 ( 1.781 8.529 -1.765) 8.890 1.982 ( -5.450 10.778 1.309) 12.148 2.045 ( 0.254 -0.051 -1.623) 1.643 2.152 ( -5.000 2.070 0.849) 5.478 2.277 ( -5.801 3.183 -0.359) 6.626 2.392 ( -3.683 2.207 1.463) 4.536 2.432 ( -3.825 1.355 -0.708) 4.119 2.605 ( -0.672 2.027 -0.778) 2.273 2.686 ( 3.572 3.385 -4.406) 6.605 3.024 ( 1.034 -4.476 -3.264) 5.635 4.517 ( 4.121 -6.692 2.800) 8.343 5.016 ( 2.758 -1.051 -4.244) 5.169 5.688 ( 6.910 -3.431 -2.320) 8.056 5.760 ( -5.298 -2.394 3.768) 6.928 6.075 ( 6.365 -2.566 -1.625) 7.053 6.303 ( 0.033 -0.157 0.282) 0.324 6.619 ( -2.862 0.197 0.691) 2.951 6.726 ( -1.191 1.249 0.225) 1.740 7.121 ( -2.462 3.252 1.028) 4.206 7.218 ( -0.380 2.015 -0.983) 2.274 7.456 ( -1.689 -0.058 0.989) 1.958 7.471 ( -0.358 0.338 0.263) 0.558 7.677 ( 1.618 0.182 -1.265) 2.062 7.757 ( -2.103 2.618 -0.306) 3.372 ======================= Grid point 74 (29/114) ======================= q-point: (-0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( -10.808 -1.448 13.350) 17.238 0.410 ( -4.750 2.488 14.266) 15.241 0.766 ( -1.304 0.707 0.102) 1.486 0.825 ( -14.027 9.468 9.913) 19.613 0.842 ( 3.230 2.851 -1.222) 4.478 0.984 ( 4.081 -2.174 -2.538) 5.275 1.174 ( -4.674 8.374 -0.710) 9.616 1.230 ( -0.292 -0.919 0.706) 1.195 1.332 ( 1.251 4.126 0.013) 4.312 1.394 ( -2.870 -2.746 0.290) 3.983 1.554 ( 4.138 -5.438 8.394) 10.824 1.590 ( -1.235 0.961 1.708) 2.317 1.738 ( -1.884 0.329 1.339) 2.335 1.883 ( 3.882 4.592 -4.413) 7.458 2.031 ( -3.363 0.753 -1.284) 3.678 2.079 ( -2.940 -1.510 0.083) 3.306 2.146 ( -4.020 3.322 -1.697) 5.484 2.257 ( -4.653 7.646 -1.775) 9.125 2.391 ( -1.651 -0.185 0.149) 1.668 2.568 ( -2.231 0.107 -0.746) 2.355 2.672 ( 3.308 5.044 -4.632) 7.605 3.069 ( -0.026 -2.479 -5.006) 5.587 4.622 ( -0.013 -2.737 4.221) 5.031 5.075 ( 3.662 -1.522 -4.747) 6.185 5.707 ( -5.466 -1.296 3.591) 6.667 5.844 ( 9.759 -1.164 -3.986) 10.606 6.217 ( 2.705 -4.954 0.736) 5.692 6.297 ( 0.309 -0.127 0.078) 0.343 6.588 ( -2.397 -0.907 0.538) 2.618 6.665 ( -2.459 2.984 -0.239) 3.874 7.056 ( -1.336 1.897 1.211) 2.617 7.179 ( -0.596 1.962 -0.555) 2.125 7.435 ( -1.452 -0.238 1.117) 1.847 7.461 ( -0.485 0.406 0.270) 0.688 7.680 ( -1.477 1.650 -0.449) 2.259 7.706 ( 1.049 0.394 -1.722) 2.054 ======================= Grid point 76 (30/114) ======================= q-point: ( 0.12 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 13.260 -0.000 2.200) 13.441 0.604 ( 14.227 -0.000 -0.312) 14.230 0.799 ( 1.509 -0.000 -0.023) 1.509 0.872 ( -0.565 0.000 1.192) 1.319 0.922 ( 8.423 -0.000 10.589) 13.530 1.096 ( 0.352 -0.000 1.772) 1.807 1.183 ( 10.961 -0.000 0.976) 11.004 1.241 ( -4.488 0.000 0.918) 4.581 1.261 ( 1.883 -0.000 0.436) 1.933 1.361 ( 1.181 -0.000 -2.408) 2.682 1.494 ( -1.455 0.000 -0.853) 1.687 1.548 ( -0.712 0.000 4.650) 4.705 1.803 ( 5.323 -0.000 0.501) 5.346 1.968 ( -0.874 0.000 -1.156) 1.449 2.103 ( -1.798 0.000 4.659) 4.994 2.164 ( 8.083 -0.000 -2.398) 8.431 2.188 ( 5.581 -0.000 1.207) 5.710 2.366 ( 1.385 -0.000 0.286) 1.414 2.488 ( 3.070 -0.000 -2.100) 3.720 2.622 ( -3.017 0.000 0.444) 3.050 2.626 ( 4.122 -0.000 -3.043) 5.123 3.003 ( -0.364 0.000 -7.892) 7.901 4.538 ( -4.270 0.000 1.416) 4.499 5.102 ( -2.531 0.000 -2.363) 3.462 5.696 ( 4.337 -0.000 -0.925) 4.434 5.869 ( -11.139 0.000 4.032) 11.847 6.152 ( -10.122 0.000 0.821) 10.155 6.209 ( 3.798 -0.000 -3.267) 5.010 6.641 ( 4.359 -0.000 0.054) 4.359 6.697 ( 2.570 -0.000 0.582) 2.636 7.080 ( 2.479 -0.000 1.347) 2.821 7.210 ( 2.655 -0.000 -0.244) 2.666 7.432 ( 0.443 -0.000 -0.034) 0.444 7.444 ( 0.417 -0.000 0.014) 0.417 7.686 ( 3.168 -0.000 -1.291) 3.421 7.725 ( -0.152 0.000 0.172) 0.230 ======================= Grid point 77 (31/114) ======================= q-point: ( 0.25 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 12.585 10.110 -0.179) 16.144 0.782 ( 2.330 -0.647 1.255) 2.725 0.834 ( 0.790 -1.995 0.422) 2.187 0.858 ( 1.265 -1.753 1.139) 2.444 1.025 ( 0.688 3.095 4.146) 5.219 1.097 ( 3.213 2.037 1.707) 4.170 1.170 ( -1.170 2.000 1.728) 2.890 1.316 ( 4.721 -0.802 0.612) 4.828 1.387 ( 3.960 2.096 -5.691) 7.243 1.480 ( 0.324 -1.690 0.991) 1.986 1.545 ( 15.308 -12.917 -1.226) 20.067 1.558 ( 0.103 -0.448 2.360) 2.404 1.886 ( 4.801 -0.444 2.197) 5.298 1.933 ( -2.733 -0.484 1.858) 3.340 2.092 ( -0.321 0.550 2.729) 2.802 2.250 ( 4.676 1.004 1.237) 4.940 2.296 ( 7.453 0.272 -1.890) 7.694 2.435 ( 5.110 -1.724 0.036) 5.393 2.525 ( 1.962 -0.641 -0.234) 2.077 2.600 ( -2.134 -3.147 0.498) 3.835 2.648 ( -0.387 -0.055 -1.066) 1.135 2.970 ( -0.024 1.770 -6.380) 6.621 4.458 ( -5.635 1.439 1.217) 5.942 5.035 ( -3.776 1.261 -2.612) 4.761 5.690 ( -8.682 3.441 1.726) 9.497 5.761 ( 4.100 0.746 -0.834) 4.250 6.013 ( -9.577 -2.565 1.112) 9.977 6.237 ( -0.216 -1.076 -1.484) 1.845 6.685 ( 3.223 1.533 0.229) 3.576 6.744 ( 2.551 -0.142 0.294) 2.571 7.136 ( 3.549 -0.647 0.815) 3.698 7.256 ( 2.474 -0.458 -0.150) 2.520 7.439 ( 0.762 -0.104 -0.406) 0.869 7.461 ( 0.629 -0.806 0.136) 1.032 7.715 ( 0.028 0.870 1.143) 1.437 7.750 ( 3.663 -1.137 -1.391) 4.080 ======================= Grid point 78 (32/114) ======================= q-point: ( 0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 4.149 9.408 -3.267) 10.789 0.771 ( 2.888 6.247 4.238) 8.083 0.876 ( 0.799 -1.909 0.302) 2.092 0.921 ( 2.062 0.104 -2.193) 3.012 0.994 ( 1.578 1.186 4.820) 5.209 1.112 ( 0.912 2.255 0.943) 2.609 1.137 ( -0.196 2.490 1.233) 2.785 1.365 ( 2.591 4.537 -3.716) 6.411 1.409 ( 3.835 -0.733 -0.902) 4.007 1.497 ( 0.075 -0.600 1.268) 1.405 1.568 ( 0.282 0.043 0.918) 0.962 1.853 ( 6.493 -2.097 2.970) 7.441 1.882 ( -3.310 0.342 4.375) 5.496 2.025 ( 3.696 -3.892 -2.352) 5.860 2.138 ( 7.136 -3.960 -1.625) 8.321 2.296 ( 3.762 2.199 1.154) 4.508 2.382 ( 3.567 -0.954 -1.463) 3.972 2.506 ( 2.219 0.120 1.196) 2.524 2.609 ( 2.771 -4.682 -1.528) 5.651 2.619 ( -0.493 0.869 2.266) 2.476 2.647 ( 1.123 -3.966 -1.277) 4.315 2.920 ( -0.168 3.507 -3.860) 5.218 4.332 ( -6.961 2.825 2.707) 7.985 4.961 ( -2.937 0.084 -3.397) 4.492 5.543 ( -4.872 2.174 -0.877) 5.407 5.779 ( -2.049 -0.177 1.313) 2.440 5.947 ( -3.301 -2.751 -0.151) 4.300 6.238 ( -1.808 -2.131 -0.457) 2.832 6.711 ( 3.034 1.688 -0.113) 3.474 6.769 ( 1.243 1.076 0.667) 1.775 7.200 ( 3.586 -0.267 -0.060) 3.597 7.287 ( 1.393 0.560 0.181) 1.512 7.454 ( 0.609 -0.465 -0.662) 1.013 7.480 ( 0.444 -0.537 0.319) 0.766 7.704 ( -0.131 1.153 1.976) 2.291 7.815 ( 3.470 -0.410 -1.702) 3.887 ======================= Grid point 79 (33/114) ======================= q-point: (-0.50 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 1.779 3.557 -4.636) 6.108 0.748 ( 9.928 12.730 1.957) 16.262 0.861 ( -4.453 -1.377 2.008) 5.075 0.953 ( 5.414 3.943 -1.783) 6.931 1.023 ( -1.354 0.706 1.609) 2.218 1.058 ( -0.448 4.830 0.484) 4.875 1.124 ( 0.523 -1.453 0.658) 1.678 1.323 ( 1.181 4.265 -1.283) 4.608 1.458 ( 1.642 -0.157 -1.299) 2.099 1.507 ( 0.154 -0.208 1.724) 1.743 1.562 ( 0.122 1.932 0.841) 2.111 1.807 ( -4.448 2.747 4.429) 6.852 1.929 ( 2.469 0.516 1.822) 3.111 2.066 ( 1.411 0.181 -1.718) 2.230 2.277 ( 3.619 0.340 -1.862) 4.084 2.306 ( 1.434 3.162 1.293) 3.705 2.432 ( 1.283 -1.594 -2.137) 2.959 2.522 ( -0.130 1.428 1.601) 2.149 2.572 ( -2.120 1.357 0.206) 2.525 2.699 ( 0.305 -2.948 -0.104) 2.966 2.737 ( 3.938 -1.022 -1.127) 4.221 2.858 ( -0.769 2.502 -2.125) 3.371 4.234 ( -2.827 -0.978 3.136) 4.334 4.936 ( -1.252 -2.364 -3.673) 4.544 5.492 ( 0.048 -1.167 -2.599) 2.849 5.726 ( -7.522 -3.130 3.296) 8.789 5.969 ( 2.412 -0.871 -1.424) 2.933 6.240 ( -2.479 -3.063 -0.013) 3.941 6.725 ( 1.880 2.599 0.011) 3.207 6.762 ( 0.656 1.538 0.750) 1.833 7.244 ( 2.337 1.126 -0.421) 2.628 7.284 ( 0.649 1.789 0.277) 1.923 7.462 ( -0.169 -0.386 -0.613) 0.743 7.488 ( 0.134 0.128 0.406) 0.446 7.693 ( 0.152 1.111 1.712) 2.046 7.850 ( 2.122 1.224 -1.592) 2.922 ======================= Grid point 80 (34/114) ======================= q-point: (-0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 5.551 2.600 -5.208) 8.043 0.738 ( 8.128 11.469 2.021) 14.202 0.811 ( -4.607 -0.759 2.128) 5.131 0.915 ( 0.819 5.900 -0.521) 5.979 0.982 ( 3.431 4.655 0.433) 5.799 1.016 ( 2.310 3.485 -2.025) 4.646 1.183 ( 1.286 -3.128 -0.231) 3.390 1.285 ( -0.012 2.267 0.666) 2.363 1.461 ( -0.371 0.560 -0.683) 0.958 1.501 ( -0.902 3.245 1.896) 3.865 1.534 ( -0.551 -0.143 0.923) 1.084 1.692 ( -4.937 5.023 3.013) 7.660 1.950 ( 1.487 1.083 0.756) 1.989 2.070 ( 1.012 1.231 -1.779) 2.388 2.245 ( -2.576 4.212 1.513) 5.164 2.255 ( -1.303 6.429 -0.076) 6.560 2.408 ( -3.952 5.983 0.024) 7.170 2.457 ( -3.834 4.014 1.881) 5.861 2.489 ( -2.949 1.788 0.757) 3.531 2.682 ( -1.110 2.670 -0.287) 2.906 2.766 ( 3.495 2.890 -2.708) 5.282 2.872 ( -0.008 -5.635 -2.042) 5.993 4.314 ( 3.752 -7.295 1.732) 8.384 4.955 ( -0.401 -3.457 -3.717) 5.091 5.566 ( 4.927 -4.868 -2.879) 7.501 5.667 ( -7.457 -4.374 3.427) 9.300 6.027 ( 3.711 -1.141 -1.322) 4.102 6.239 ( -3.660 -3.525 0.315) 5.091 6.690 ( -0.133 3.936 1.126) 4.096 6.761 ( 1.066 1.481 -0.068) 1.826 7.219 ( -0.829 3.657 0.797) 3.834 7.278 ( 1.645 2.176 -0.897) 2.871 7.454 ( -1.061 -0.044 0.131) 1.070 7.484 ( -0.009 0.613 0.109) 0.623 7.690 ( 0.588 0.634 0.559) 1.030 7.837 ( 0.465 3.049 -1.283) 3.341 ======================= Grid point 81 (35/114) ======================= q-point: (-0.25 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 2.489 10.381 -0.030) 10.675 0.665 ( 2.789 12.257 5.356) 13.664 0.766 ( -3.471 -1.839 1.872) 4.351 0.916 ( 2.858 1.224 0.066) 3.109 0.972 ( 4.998 6.289 0.450) 8.046 1.062 ( 10.629 4.238 -6.633) 13.226 1.211 ( 1.082 1.468 -0.991) 2.075 1.282 ( -1.062 -2.644 1.554) 3.245 1.406 ( -3.724 3.858 1.644) 5.608 1.452 ( -2.492 -1.079 2.281) 3.547 1.491 ( -2.434 7.493 1.153) 7.963 1.587 ( -1.545 -0.595 1.893) 2.515 1.941 ( -0.843 7.907 0.242) 7.955 1.996 ( -9.980 8.332 4.272) 13.685 2.064 ( 1.263 1.119 -1.357) 2.165 2.133 ( -4.098 5.006 1.559) 6.655 2.250 ( -4.375 4.271 1.267) 6.244 2.412 ( -0.495 1.983 0.489) 2.102 2.421 ( 1.093 4.448 -1.520) 4.826 2.616 ( -2.035 3.264 -0.334) 3.861 2.778 ( 3.569 2.760 -4.059) 6.069 2.946 ( -0.357 -6.216 -3.739) 7.263 4.485 ( 3.094 -7.122 2.171) 8.063 4.998 ( 1.089 -3.999 -4.537) 6.145 5.629 ( -6.312 -4.845 3.671) 8.763 5.745 ( 8.721 -5.660 -3.508) 10.973 6.102 ( 1.521 -3.015 0.354) 3.395 6.228 ( -3.273 -3.782 -0.293) 5.010 6.639 ( -0.021 3.682 1.284) 3.899 6.740 ( -0.429 2.662 0.069) 2.698 7.147 ( -1.347 4.360 1.133) 4.702 7.258 ( 0.808 3.309 -0.946) 3.535 7.435 ( -1.187 0.312 0.929) 1.539 7.475 ( -0.061 0.624 -0.164) 0.648 7.697 ( 0.877 -0.010 -0.744) 1.151 7.781 ( -0.696 4.231 -0.976) 4.398 ======================= Grid point 82 (36/114) ======================= q-point: (-0.12 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 4.398 10.679 5.621) 12.844 0.556 ( 1.779 11.616 6.032) 13.209 0.757 ( -0.460 -0.510 0.807) 1.060 0.884 ( -3.025 10.840 6.916) 13.209 0.940 ( 2.344 8.088 3.484) 9.113 1.039 ( 1.834 4.647 -0.088) 4.997 1.236 ( 0.971 4.462 -4.243) 6.234 1.255 ( 0.723 3.789 0.206) 3.863 1.305 ( -1.905 -1.116 -1.248) 2.536 1.449 ( 5.938 0.744 -0.512) 6.007 1.495 ( 0.847 -5.550 4.714) 7.331 1.583 ( -3.457 2.801 3.100) 5.423 1.677 ( -7.603 1.673 4.474) 8.979 1.952 ( -1.117 1.187 -2.554) 3.030 2.028 ( 1.044 4.468 1.736) 4.906 2.077 ( 2.117 0.768 -0.847) 2.406 2.152 ( -1.840 2.816 1.291) 3.603 2.360 ( 2.280 3.806 -1.947) 4.845 2.427 ( 5.379 4.520 -2.374) 7.416 2.538 ( -3.253 1.757 1.880) 4.148 2.763 ( 1.322 3.715 -5.124) 6.466 3.002 ( -0.421 -4.468 -5.673) 7.233 4.580 ( -0.949 -3.628 3.028) 4.820 5.068 ( 1.835 -3.954 -4.323) 6.139 5.619 ( -2.883 -3.233 2.224) 4.869 5.945 ( 8.632 -4.805 -3.971) 10.647 6.098 ( -7.851 -3.552 2.904) 9.093 6.287 ( 2.453 -4.619 -0.978) 5.320 6.591 ( -0.932 3.589 1.495) 3.998 6.685 ( -0.322 3.231 -0.010) 3.247 7.082 ( -0.316 3.288 1.237) 3.527 7.217 ( 0.489 3.501 -0.583) 3.582 7.420 ( -0.537 0.181 0.946) 1.103 7.465 ( -0.092 0.728 0.034) 0.734 7.706 ( 0.482 2.905 -1.107) 3.146 7.714 ( -0.253 0.682 -1.120) 1.336 ======================= Grid point 85 (37/114) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -6.092 0.000 4.170) 7.383 0.833 ( 1.404 -0.000 1.244) 1.876 0.853 ( 4.058 -0.000 -3.131) 5.126 0.917 ( 6.279 -0.000 -1.044) 6.365 1.107 ( 1.749 -0.000 -0.402) 1.795 1.172 ( 0.311 -0.000 2.969) 2.985 1.246 ( 9.202 -0.000 -0.505) 9.216 1.389 ( 4.691 -0.000 -0.439) 4.712 1.432 ( 0.948 -0.000 -5.232) 5.317 1.518 ( 6.339 -0.000 -1.751) 6.576 1.552 ( -0.172 0.000 2.567) 2.573 1.694 ( 15.584 -0.000 -2.129) 15.729 1.881 ( -3.123 0.000 6.981) 7.648 1.947 ( 2.357 -0.000 2.045) 3.120 2.111 ( 1.864 -0.000 2.991) 3.525 2.331 ( 4.556 -0.000 0.814) 4.628 2.401 ( 5.180 -0.000 -1.419) 5.371 2.517 ( 7.148 -0.000 -1.296) 7.264 2.532 ( -1.930 0.000 1.223) 2.285 2.561 ( 2.208 -0.000 -2.260) 3.160 2.632 ( -1.579 0.000 2.478) 2.938 2.972 ( 0.316 -0.000 -4.591) 4.602 4.375 ( -6.881 0.000 1.397) 7.022 4.964 ( -5.191 0.000 -2.957) 5.974 5.600 ( -5.940 0.000 0.046) 5.940 5.745 ( -9.472 0.000 1.936) 9.668 5.908 ( 2.000 -0.000 -2.155) 2.940 6.208 ( -2.463 0.000 0.250) 2.476 6.735 ( 2.254 -0.000 0.267) 2.270 6.788 ( 2.600 -0.000 0.047) 2.600 7.198 ( 4.409 -0.000 0.621) 4.452 7.294 ( 2.478 -0.000 -0.104) 2.480 7.445 ( 0.464 -0.000 -0.521) 0.698 7.472 ( 1.273 -0.000 -0.051) 1.274 7.721 ( -0.525 0.000 2.526) 2.580 7.808 ( 4.882 -0.000 -2.057) 5.298 ======================= Grid point 86 (38/114) ======================= q-point: ( 0.38 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -6.743 1.148 2.758) 7.375 0.841 ( -1.004 -0.088 1.086) 1.482 0.909 ( 4.481 0.515 -3.430) 5.667 1.002 ( 4.794 -0.586 -1.442) 5.040 1.100 ( -0.873 1.239 0.522) 1.603 1.158 ( -0.548 2.394 2.351) 3.400 1.318 ( 12.612 12.296 -2.314) 17.766 1.412 ( -1.092 1.061 -1.639) 2.237 1.436 ( 0.985 -0.914 -3.299) 3.562 1.546 ( 3.514 4.088 1.994) 5.748 1.600 ( 4.290 0.958 0.068) 4.396 1.846 ( -2.689 -0.195 7.289) 7.772 1.919 ( 3.643 -1.009 0.774) 3.859 2.007 ( 2.051 -5.146 -1.152) 5.658 2.205 ( 7.949 -2.824 0.639) 8.460 2.386 ( 3.307 1.648 0.555) 3.736 2.442 ( 3.222 2.039 -1.601) 4.135 2.518 ( -0.057 -0.281 1.223) 1.256 2.575 ( -1.328 -1.640 -0.996) 2.334 2.621 ( 3.074 -1.152 -1.106) 3.464 2.678 ( 6.480 -1.864 1.584) 6.927 2.948 ( -0.570 2.198 -2.194) 3.158 4.256 ( -7.502 1.304 2.896) 8.147 4.882 ( -4.599 -1.217 -3.598) 5.964 5.507 ( -3.628 2.200 -2.199) 4.779 5.612 ( -10.599 -4.583 1.946) 11.711 5.960 ( 3.866 0.053 -1.682) 4.216 6.173 ( -3.309 -1.492 1.217) 3.829 6.765 ( 2.307 0.652 -0.027) 2.398 6.811 ( 1.438 1.271 0.232) 1.933 7.264 ( 4.099 0.414 0.077) 4.121 7.322 ( 1.639 0.769 0.070) 1.812 7.452 ( 0.234 -0.255 -0.585) 0.680 7.491 ( 1.110 0.080 -0.071) 1.115 7.716 ( -0.665 0.459 2.948) 3.057 7.874 ( 4.327 0.479 -2.331) 4.938 ======================= Grid point 87 (39/114) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( -3.551 -1.956 1.462) 4.309 0.813 ( -1.111 1.283 -0.260) 1.717 0.946 ( 2.883 1.890 -2.115) 4.044 1.038 ( -1.276 2.187 0.584) 2.598 1.085 ( 0.233 -1.242 -1.133) 1.697 1.117 ( 0.995 2.641 0.491) 2.865 1.326 ( 15.548 16.240 -4.165) 22.866 1.361 ( -2.524 1.285 0.924) 2.979 1.463 ( 1.376 -1.157 -2.391) 2.992 1.546 ( 2.861 4.268 0.887) 5.214 1.616 ( 0.844 3.505 1.907) 4.079 1.797 ( -2.983 2.599 5.655) 6.902 1.946 ( 0.034 -0.659 1.684) 1.809 2.071 ( 0.577 -1.545 -0.909) 1.883 2.321 ( 1.401 0.329 0.484) 1.518 2.387 ( 1.794 3.837 -0.320) 4.248 2.456 ( 2.480 0.993 -1.586) 3.107 2.526 ( -0.327 0.274 0.350) 0.552 2.588 ( 1.297 1.174 0.704) 1.886 2.662 ( -0.246 -1.811 -0.306) 1.853 2.785 ( 3.778 0.325 -0.081) 3.793 2.886 ( -1.074 3.583 -1.285) 3.955 4.176 ( -2.777 -2.460 3.199) 4.899 4.850 ( -2.662 -3.735 -4.169) 6.198 5.441 ( -5.975 -4.258 0.709) 7.371 5.559 ( -2.558 -2.831 -1.994) 4.305 6.009 ( 2.924 -0.192 -0.843) 3.049 6.152 ( -3.728 -2.623 1.440) 4.780 6.780 ( 1.116 2.083 0.209) 2.372 6.806 ( 1.392 1.855 0.083) 2.321 7.300 ( 1.745 2.089 0.184) 2.728 7.328 ( 1.908 1.436 -0.324) 2.410 7.453 ( -0.217 -0.044 -0.380) 0.440 7.500 ( 0.575 0.520 -0.149) 0.790 7.705 ( -0.687 0.454 2.407) 2.544 7.907 ( 2.818 1.980 -2.313) 4.149 ======================= Grid point 88 (40/114) ======================= q-point: (-0.38 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -0.007 -6.177 1.337) 6.320 0.782 ( 0.738 3.175 -1.034) 3.420 0.914 ( -1.110 4.711 0.866) 4.917 0.977 ( -0.957 2.443 1.486) 3.016 1.077 ( 3.650 2.260 -3.925) 5.817 1.155 ( 1.550 -2.370 -1.871) 3.394 1.312 ( -1.622 1.227 2.007) 2.858 1.357 ( 16.449 14.894 -3.899) 22.530 1.480 ( 1.269 1.710 -2.617) 3.374 1.528 ( 0.192 1.649 1.314) 2.117 1.544 ( -2.243 5.668 3.106) 6.841 1.713 ( -2.760 5.628 3.479) 7.169 1.960 ( -0.114 -0.782 1.247) 1.476 2.079 ( -0.356 -0.183 -0.542) 0.674 2.268 ( -2.506 4.617 1.875) 5.578 2.337 ( 0.123 6.579 -0.881) 6.638 2.436 ( -8.420 12.038 3.458) 15.092 2.474 ( 1.055 1.707 0.212) 2.018 2.501 ( -0.092 2.042 -0.465) 2.096 2.699 ( 1.260 -0.716 -0.557) 1.553 2.791 ( -1.731 -1.353 -1.327) 2.567 2.846 ( 1.776 2.286 -1.734) 3.374 4.270 ( 3.169 -8.080 1.908) 8.887 4.871 ( -1.079 -5.120 -4.726) 7.051 5.435 ( -7.279 -8.580 3.591) 11.811 5.615 ( 5.622 -3.432 -4.752) 8.122 6.051 ( 1.064 -1.008 0.414) 1.523 6.134 ( -3.554 -2.965 0.946) 4.724 6.743 ( -0.258 3.649 1.031) 3.801 6.807 ( 1.468 2.115 -0.437) 2.611 7.264 ( -0.549 3.934 0.718) 4.036 7.335 ( 1.755 2.221 -0.991) 2.999 7.446 ( -0.313 0.372 0.278) 0.559 7.495 ( 0.113 0.845 -0.336) 0.916 7.697 ( -0.575 0.013 1.136) 1.274 7.893 ( 1.114 3.718 -2.052) 4.390 ======================= Grid point 89 (41/114) ======================= q-point: (-0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -0.541 -4.565 1.711) 4.904 0.724 ( 1.056 7.282 1.872) 7.593 0.828 ( 0.840 6.493 0.457) 6.563 0.962 ( -0.216 0.755 0.903) 1.196 1.143 ( 8.486 0.521 -5.327) 10.033 1.200 ( 0.763 -1.845 -1.964) 2.800 1.265 ( -3.288 4.118 2.524) 5.843 1.376 ( 2.652 6.514 0.512) 7.052 1.421 ( 4.633 9.836 1.264) 10.946 1.466 ( 2.087 3.522 -1.476) 4.352 1.539 ( -0.613 -2.323 1.082) 2.635 1.583 ( -1.659 8.115 1.464) 8.411 1.947 ( -5.258 2.495 3.620) 6.853 2.023 ( -4.952 10.965 0.529) 12.043 2.101 ( -0.704 4.524 1.915) 4.963 2.177 ( -0.493 6.144 2.527) 6.662 2.275 ( -1.088 5.497 -0.222) 5.608 2.438 ( -0.387 2.988 0.100) 3.015 2.510 ( 3.233 1.171 -0.616) 3.493 2.646 ( -1.460 5.667 -0.425) 5.867 2.819 ( -0.652 -1.975 -3.373) 3.963 2.854 ( 0.995 -2.981 -2.716) 4.154 4.430 ( 1.512 -7.489 2.329) 7.987 4.930 ( 0.694 -5.900 -5.233) 7.916 5.466 ( -3.783 -7.881 2.125) 8.996 5.776 ( 6.485 -6.194 -2.840) 9.407 6.042 ( -4.008 -1.149 1.751) 4.522 6.161 ( 0.991 -4.095 -0.328) 4.226 6.691 ( -0.306 3.773 1.216) 3.976 6.781 ( 0.149 3.396 -0.207) 3.405 7.195 ( -0.792 4.553 0.767) 4.685 7.312 ( 0.421 3.150 -0.926) 3.310 7.437 ( 0.039 0.868 0.789) 1.173 7.484 ( 0.099 0.772 -0.341) 0.849 7.694 ( -0.435 -0.650 -0.113) 0.790 7.837 ( 0.073 4.889 -1.700) 5.176 ======================= Grid point 90 (42/114) ======================= q-point: (-0.12 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -1.300 9.460 5.160) 10.854 0.714 ( 1.184 -0.241 -0.989) 1.562 0.792 ( 4.669 5.446 1.301) 7.291 0.924 ( -2.566 2.291 0.921) 3.561 1.055 ( -5.678 8.477 5.431) 11.559 1.196 ( 1.082 3.758 0.817) 3.995 1.247 ( 0.562 2.460 -1.816) 3.108 1.317 ( 1.284 3.278 0.451) 3.549 1.355 ( -1.319 5.013 -0.652) 5.224 1.472 ( 1.508 0.575 1.783) 2.405 1.505 ( -0.941 1.631 3.528) 3.999 1.588 ( -0.313 -3.312 2.939) 4.439 1.747 ( 8.858 14.391 -2.761) 17.123 1.934 ( -1.539 1.694 -0.277) 2.305 2.101 ( 0.418 -0.113 0.265) 0.507 2.137 ( 3.103 4.037 2.090) 5.504 2.204 ( 1.851 4.971 -0.526) 5.331 2.408 ( 0.995 1.903 0.080) 2.149 2.530 ( -1.597 1.558 2.925) 3.679 2.575 ( 4.865 3.792 -3.489) 7.087 2.783 ( -1.675 2.227 -2.985) 4.084 2.919 ( 0.006 -5.175 -4.970) 7.175 4.508 ( -2.483 -4.572 2.705) 5.864 5.009 ( 0.514 -5.417 -4.169) 6.855 5.543 ( 0.956 -6.146 -0.225) 6.224 5.875 ( -5.987 -4.735 2.360) 7.990 6.042 ( 3.491 -2.066 -1.966) 4.508 6.248 ( 1.379 -4.832 0.303) 5.035 6.633 ( -0.949 3.889 1.140) 4.162 6.734 ( 0.492 3.267 -0.081) 3.305 7.134 ( 0.290 3.761 0.693) 3.836 7.269 ( 0.179 3.184 -0.528) 3.232 7.429 ( 0.414 0.901 0.442) 1.086 7.477 ( 0.287 0.789 0.148) 0.852 7.699 ( -0.492 -1.021 -0.516) 1.245 7.769 ( 0.509 4.648 -1.455) 4.897 ======================= Grid point 94 (43/114) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( -8.025 0.000 4.648) 9.274 0.842 ( 0.438 -0.000 -0.299) 0.530 0.966 ( 3.173 -0.000 -2.415) 3.988 1.051 ( 0.290 -0.000 -1.553) 1.580 1.068 ( -1.295 0.000 1.398) 1.906 1.167 ( -0.560 0.000 0.840) 1.010 1.370 ( -3.489 0.000 0.345) 3.506 1.431 ( 0.707 -0.000 -2.598) 2.693 1.551 ( 7.840 -0.000 -2.550) 8.245 1.631 ( 3.276 -0.000 0.925) 3.404 1.750 ( 8.197 -0.000 -1.550) 8.342 1.830 ( -2.112 0.000 7.432) 7.726 1.946 ( -1.569 0.000 1.465) 2.147 1.986 ( 4.601 -0.000 -3.030) 5.509 2.299 ( 5.315 -0.000 1.367) 5.489 2.430 ( 1.198 -0.000 -1.014) 1.570 2.489 ( 1.862 -0.000 0.193) 1.872 2.524 ( -0.815 0.000 -0.956) 1.257 2.566 ( 2.706 -0.000 1.366) 3.031 2.664 ( 3.830 -0.000 -1.502) 4.114 2.785 ( 7.677 -0.000 0.065) 7.677 2.941 ( -1.933 0.000 -0.285) 1.954 4.155 ( -7.244 0.000 3.951) 8.251 4.792 ( -3.912 0.000 -4.099) 5.667 5.374 ( -12.246 0.000 2.719) 12.544 5.524 ( 1.416 -0.000 -5.148) 5.340 6.009 ( 2.703 -0.000 -0.887) 2.845 6.113 ( -3.626 0.000 2.343) 4.317 6.805 ( 2.234 -0.000 -0.253) 2.248 6.837 ( 0.657 -0.000 0.109) 0.666 7.327 ( 3.477 -0.000 -0.138) 3.480 7.349 ( 1.104 -0.000 -0.016) 1.104 7.452 ( 0.160 -0.000 -0.460) 0.487 7.508 ( 0.876 -0.000 -0.276) 0.919 7.712 ( -1.196 0.000 3.146) 3.365 7.935 ( 3.719 -0.000 -2.723) 4.609 ======================= Grid point 95 (44/114) ======================= q-point: (-0.50 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( -4.820 -3.105 5.721) 8.099 0.843 ( 1.733 1.480 -1.456) 2.705 0.982 ( 0.043 0.995 -0.223) 1.020 0.994 ( -4.588 -0.525 2.499) 5.251 1.101 ( 2.322 -0.282 -2.198) 3.210 1.156 ( 0.762 1.324 -1.263) 1.982 1.326 ( -2.216 0.151 1.343) 2.596 1.441 ( 0.207 -1.248 -2.571) 2.865 1.605 ( 3.553 4.117 -0.542) 5.465 1.648 ( 0.580 2.429 0.184) 2.504 1.792 ( 8.616 9.535 -1.578) 12.948 1.806 ( -1.763 1.422 5.137) 5.614 1.938 ( 0.065 -0.588 0.407) 0.718 2.054 ( 1.223 -1.663 -1.407) 2.498 2.343 ( 0.365 0.884 1.451) 1.738 2.432 ( 0.233 0.832 -0.881) 1.234 2.501 ( 1.368 1.348 -0.244) 1.936 2.531 ( 0.481 -0.324 0.251) 0.632 2.608 ( 0.681 -1.821 0.436) 1.993 2.688 ( 1.572 4.660 -1.221) 5.067 2.867 ( 3.700 2.957 -0.534) 4.767 2.899 ( -1.341 1.239 0.098) 1.829 4.098 ( -2.943 -3.725 4.130) 6.292 4.755 ( -1.773 -2.698 -4.889) 5.859 5.246 ( -8.342 -4.205 3.106) 9.845 5.556 ( 3.774 -1.043 -5.848) 7.037 6.039 ( 1.127 0.007 0.163) 1.139 6.074 ( -3.305 -1.346 2.195) 4.189 6.820 ( 0.620 1.855 0.203) 1.966 6.843 ( 1.205 0.405 -0.320) 1.311 7.345 ( 0.386 1.938 0.063) 1.977 7.370 ( 1.866 0.309 -0.653) 2.001 7.453 ( 0.160 0.139 -0.092) 0.231 7.514 ( 0.332 0.418 -0.441) 0.692 7.697 ( -1.531 0.018 2.497) 2.929 7.965 ( 2.190 1.436 -2.737) 3.788 ======================= Grid point 96 (45/114) ======================= q-point: (-0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( -0.187 -6.446 4.788) 8.032 0.861 ( 3.686 2.185 -1.868) 4.674 0.936 ( -1.525 1.990 1.645) 2.998 0.962 ( -2.333 -0.309 1.591) 2.841 1.129 ( 1.730 -0.827 -3.117) 3.659 1.159 ( 1.751 0.267 -2.407) 2.989 1.304 ( -0.804 0.588 2.220) 2.433 1.454 ( -0.714 -1.852 -1.244) 2.343 1.561 ( -0.454 5.488 1.398) 5.681 1.590 ( -0.860 4.556 -1.170) 4.782 1.738 ( -1.198 6.687 2.180) 7.135 1.793 ( 5.836 8.584 -0.892) 10.418 1.946 ( -0.430 -0.439 1.123) 1.280 2.069 ( 0.220 -0.257 -0.817) 0.885 2.307 ( -0.685 3.922 1.848) 4.389 2.405 ( 0.210 3.480 -0.540) 3.528 2.481 ( -5.119 6.433 2.391) 8.562 2.516 ( 1.382 -0.258 -0.485) 1.487 2.551 ( -0.330 8.414 -1.474) 8.549 2.673 ( 1.289 -3.210 -0.516) 3.497 2.806 ( -1.706 6.283 -0.363) 6.521 2.878 ( 0.047 0.969 -0.632) 1.158 4.195 ( 1.263 -9.065 3.265) 9.717 4.778 ( -0.138 -4.762 -5.524) 7.294 5.248 ( -2.575 -7.018 2.428) 7.859 5.644 ( 5.560 -3.390 -4.520) 7.927 6.022 ( -3.320 -0.413 1.963) 3.878 6.080 ( 0.275 -1.935 0.389) 1.993 6.787 ( -0.164 3.147 0.688) 3.225 6.848 ( 0.706 1.360 -0.385) 1.580 7.305 ( -0.729 3.353 0.099) 3.432 7.373 ( 0.105 1.255 -0.977) 1.594 7.456 ( 0.663 0.460 0.476) 0.937 7.506 ( -0.036 0.759 -0.558) 0.943 7.680 ( -1.535 -0.373 1.312) 2.054 7.948 ( 0.542 3.076 -2.418) 3.949 ======================= Grid point 97 (46/114) ======================= q-point: (-0.25 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 0.651 -5.512 1.986) 5.895 0.844 ( 1.608 5.637 0.950) 5.939 0.915 ( 2.554 3.148 -0.710) 4.115 0.940 ( -2.289 -0.630 0.806) 2.507 1.157 ( -1.857 -2.439 -1.188) 3.288 1.194 ( 1.056 -1.086 -1.487) 2.123 1.291 ( 0.848 1.494 1.126) 2.054 1.440 ( 0.045 4.547 1.418) 4.763 1.496 ( -0.448 0.146 -0.190) 0.508 1.524 ( -0.730 3.168 -3.804) 5.004 1.590 ( -5.146 8.452 3.566) 10.518 1.682 ( -4.269 9.392 4.564) 11.281 1.943 ( -0.681 0.500 1.629) 1.835 2.070 ( 0.822 1.014 -1.625) 2.085 2.233 ( 1.553 8.333 -0.176) 8.478 2.299 ( 2.751 11.404 0.431) 11.739 2.350 ( 1.090 5.270 0.034) 5.382 2.480 ( 0.095 3.678 0.041) 3.679 2.537 ( 0.067 -0.371 0.893) 0.970 2.676 ( -2.853 1.888 -1.241) 3.640 2.766 ( 2.314 -2.743 -2.737) 4.513 2.852 ( -1.051 1.676 -0.974) 2.205 4.331 ( -1.449 -8.355 3.908) 9.337 4.850 ( 1.680 -5.933 -5.639) 8.356 5.349 ( 2.431 -7.044 -0.155) 7.453 5.761 ( 1.287 -3.995 0.498) 4.226 5.996 ( -0.109 -1.245 -0.780) 1.473 6.124 ( 0.791 -3.560 0.603) 3.696 6.739 ( -0.344 3.771 0.827) 3.876 6.820 ( -0.693 2.629 0.015) 2.719 7.242 ( -0.769 3.884 -0.066) 3.960 7.340 ( -1.046 1.894 -0.670) 2.265 7.458 ( 0.610 1.014 0.484) 1.278 7.495 ( 0.181 0.622 -0.255) 0.696 7.670 ( -1.187 -0.974 0.268) 1.558 7.893 ( -0.408 4.110 -1.932) 4.560 ======================= Grid point 98 (47/114) ======================= q-point: (-0.12 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 1.355 -4.016 -1.500) 4.496 0.734 ( -5.514 10.930 3.387) 12.702 0.894 ( -2.937 -0.064 0.661) 3.011 0.938 ( 5.590 2.820 -1.144) 6.365 1.071 ( -4.925 4.702 4.373) 8.092 1.183 ( -2.010 -0.695 0.680) 2.233 1.267 ( -2.729 3.517 0.572) 4.488 1.285 ( -11.955 4.928 5.801) 14.172 1.423 ( 1.314 5.012 0.365) 5.194 1.507 ( 0.090 -0.158 -0.453) 0.489 1.534 ( 1.851 0.533 0.647) 2.032 1.618 ( 5.640 -0.701 0.612) 5.716 1.921 ( -1.307 0.307 1.358) 1.910 2.054 ( 1.735 3.467 -2.487) 4.606 2.163 ( 5.663 10.368 -3.324) 12.273 2.232 ( 1.514 4.690 0.880) 5.007 2.328 ( 5.540 5.389 -0.050) 7.729 2.451 ( 1.080 1.876 0.385) 2.198 2.534 ( -0.181 -0.244 2.138) 2.159 2.647 ( 1.751 1.017 -2.930) 3.562 2.794 ( -1.179 3.618 -0.775) 3.883 2.835 ( 0.051 -4.920 -3.383) 5.971 4.388 ( -4.701 -5.981 4.033) 8.610 4.937 ( 1.254 -4.768 -4.534) 6.698 5.494 ( 4.524 -6.132 -2.487) 8.015 5.754 ( -5.340 -0.995 3.643) 6.540 6.050 ( 1.633 -2.324 -0.884) 2.974 6.213 ( 2.806 -4.912 -0.289) 5.665 6.674 ( -1.034 4.246 0.620) 4.414 6.773 ( -0.536 2.226 0.312) 2.311 7.189 ( 0.369 3.207 -0.258) 3.238 7.296 ( -0.984 1.755 -0.196) 2.021 7.452 ( 0.519 1.056 -0.112) 1.182 7.493 ( 0.386 0.614 0.461) 0.860 7.672 ( -0.710 -1.350 0.087) 1.528 7.828 ( 0.002 3.802 -1.529) 4.098 ======================= Grid point 103 (48/114) ======================= q-point: (-0.50 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( -0.352 -0.000 8.173) 8.181 0.878 ( 2.120 -0.000 -2.089) 2.977 0.942 ( -1.626 -0.000 2.475) 2.962 0.975 ( -1.983 -0.000 1.043) 2.240 1.115 ( 0.330 -0.000 -1.931) 1.959 1.173 ( 0.928 -0.000 -1.798) 2.024 1.313 ( -0.242 -0.000 1.689) 1.706 1.430 ( 0.365 -0.000 -3.472) 3.491 1.648 ( -1.994 -0.000 -1.528) 2.512 1.657 ( -0.867 0.000 2.838) 2.968 1.798 ( -2.234 -0.000 3.729) 4.347 1.941 ( 0.581 -0.000 -0.119) 0.593 1.944 ( 3.952 -0.000 -1.460) 4.213 2.063 ( 1.100 -0.000 -1.341) 1.735 2.362 ( 0.385 -0.000 1.478) 1.528 2.436 ( 0.464 0.000 -0.946) 1.053 2.520 ( -0.178 -0.000 -0.399) 0.437 2.532 ( -1.077 -0.000 1.928) 2.208 2.582 ( -1.427 -0.000 -0.957) 1.718 2.746 ( 0.519 -0.000 -1.596) 1.678 2.888 ( -0.491 -0.000 0.527) 0.720 2.939 ( 0.972 -0.000 -1.244) 1.578 4.041 ( -0.917 -0.000 4.884) 4.969 4.707 ( -0.345 -0.000 -5.534) 5.545 5.145 ( -1.273 -0.000 2.612) 2.906 5.598 ( 4.664 -0.000 -5.302) 7.061 6.017 ( -3.396 -0.000 2.201) 4.047 6.054 ( 0.513 -0.000 0.380) 0.639 6.845 ( 0.067 -0.000 0.061) 0.090 6.854 ( 0.720 -0.000 -0.071) 0.724 7.359 ( -0.441 -0.000 -0.342) 0.558 7.383 ( -0.189 -0.000 -0.822) 0.844 7.462 ( 0.810 -0.000 0.298) 0.863 7.517 ( -0.080 -0.000 -0.612) 0.618 7.675 ( -1.977 -0.000 1.963) 2.786 7.991 ( 0.716 -0.000 -2.691) 2.785 ======================= Grid point 105 (49/114) ======================= q-point: (-0.38 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 3.270 -2.907 6.243) 7.623 0.910 ( 1.405 -0.720 -1.396) 2.107 0.934 ( -1.842 1.307 0.898) 2.431 0.959 ( 3.193 0.062 0.613) 3.252 1.103 ( -1.951 -1.066 -1.988) 2.982 1.176 ( 0.075 0.089 -1.545) 1.549 1.320 ( 0.786 0.676 1.871) 2.139 1.433 ( 0.906 -0.541 -3.011) 3.191 1.590 ( -2.596 1.952 -2.423) 4.053 1.609 ( -2.997 2.556 1.654) 4.272 1.742 ( -4.738 2.394 3.139) 6.167 1.916 ( -2.174 4.990 1.206) 5.575 1.952 ( -0.230 1.425 0.506) 1.529 2.072 ( 0.454 -0.457 -0.857) 1.072 2.348 ( -0.794 2.245 1.803) 2.988 2.443 ( 0.938 0.967 -0.484) 1.432 2.474 ( -2.773 1.612 0.148) 3.211 2.520 ( -0.578 -0.475 -0.246) 0.787 2.572 ( -1.028 -0.372 -1.234) 1.648 2.708 ( -0.986 2.795 -0.581) 3.020 2.858 ( -3.961 6.156 -0.780) 7.362 2.889 ( 0.872 0.726 -0.283) 1.169 4.113 ( 1.978 -5.915 4.514) 7.699 4.719 ( 1.496 -3.005 -5.771) 6.676 5.211 ( 5.772 -2.721 1.011) 6.461 5.673 ( 4.148 -1.999 -2.393) 5.189 5.976 ( -2.227 -0.320 0.254) 2.264 6.065 ( -0.053 -0.985 0.881) 1.322 6.825 ( -0.108 2.353 0.337) 2.380 6.859 ( -0.589 0.138 0.180) 0.631 7.328 ( -1.295 2.210 -0.564) 2.623 7.365 ( -1.762 -0.019 -0.721) 1.904 7.476 ( 0.920 0.270 0.471) 1.068 7.509 ( -0.319 0.344 -0.613) 0.772 7.651 ( -1.799 -0.363 1.032) 2.105 7.972 ( -0.850 1.582 -2.240) 2.872 ======================= Grid point 106 (50/114) ======================= q-point: (-0.25 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 2.770 -2.886 2.663) 4.806 0.880 ( -2.954 -0.047 1.039) 3.131 0.934 ( 1.564 2.334 -1.614) 3.240 0.995 ( 1.930 2.899 -1.231) 3.694 1.080 ( -2.909 -2.191 -0.985) 3.773 1.174 ( -1.242 -1.094 1.183) 2.034 1.323 ( 0.809 1.129 0.265) 1.413 1.455 ( -1.602 0.514 -0.632) 1.798 1.497 ( -4.662 2.639 -2.910) 6.097 1.530 ( -1.665 3.018 0.565) 3.493 1.614 ( -3.283 4.786 1.495) 5.994 1.733 ( -6.364 9.174 5.749) 12.559 1.916 ( -3.235 0.043 1.010) 3.389 2.083 ( 0.375 -0.128 -1.021) 1.095 2.306 ( -0.493 2.526 0.654) 2.655 2.413 ( -0.647 3.557 0.464) 3.645 2.451 ( 1.907 1.846 -2.664) 3.760 2.492 ( -3.310 -0.831 0.405) 3.437 2.550 ( 0.213 2.525 0.006) 2.534 2.666 ( -0.699 0.950 0.018) 1.180 2.746 ( -2.402 0.238 -2.278) 3.319 2.889 ( 2.135 2.621 -0.909) 3.500 4.224 ( 0.260 -4.987 4.743) 6.887 4.803 ( 3.801 -4.860 -5.721) 8.414 5.367 ( 8.683 -2.891 -1.359) 9.252 5.725 ( -1.763 -1.242 3.091) 3.769 5.990 ( 2.658 -2.077 -2.729) 4.339 6.093 ( 0.659 -3.072 0.658) 3.210 6.784 ( -0.558 3.312 0.432) 3.386 6.827 ( -2.016 1.521 0.602) 2.596 7.270 ( -1.354 2.590 -0.789) 3.027 7.327 ( -2.423 0.487 -0.330) 2.493 7.479 ( 0.226 0.822 0.083) 0.856 7.502 ( 0.084 0.115 0.095) 0.171 7.639 ( -1.027 -0.933 0.199) 1.401 7.917 ( -1.741 2.512 -1.610) 3.454 ======================= Grid point 107 (51/114) ======================= q-point: (-0.12 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 2.328 -2.759 -0.411) 3.633 0.786 ( -9.162 12.573 1.780) 15.658 0.849 ( -2.347 -0.431 -0.773) 2.508 0.974 ( -2.363 -2.609 0.337) 3.536 1.086 ( 0.282 1.105 -0.366) 1.198 1.145 ( -3.505 1.879 4.372) 5.910 1.199 ( -9.448 5.303 5.815) 12.296 1.281 ( -1.935 4.425 -0.900) 4.913 1.466 ( -2.148 2.264 -0.272) 3.133 1.504 ( 0.540 -0.279 0.410) 0.733 1.570 ( -0.330 1.945 1.011) 2.217 1.686 ( 6.347 -2.712 -2.796) 7.447 1.869 ( -4.494 -1.707 1.947) 5.186 2.070 ( -0.556 1.235 -1.738) 2.203 2.264 ( -0.476 2.046 0.234) 2.113 2.328 ( -1.401 5.473 -0.273) 5.656 2.455 ( 0.889 -0.173 -1.989) 2.185 2.483 ( 0.164 0.111 0.442) 0.485 2.536 ( 1.796 0.409 0.665) 1.958 2.668 ( 1.077 -0.534 -2.140) 2.454 2.735 ( -2.416 -3.089 -1.133) 4.082 2.879 ( 2.694 4.007 -1.056) 4.943 4.274 ( -1.610 -2.461 4.396) 5.289 4.907 ( 3.467 -3.301 -4.708) 6.715 5.515 ( 5.418 -1.349 -2.315) 6.044 5.700 ( -1.368 -0.673 2.641) 3.049 6.032 ( -0.732 -1.051 0.954) 1.597 6.198 ( 4.299 -5.310 -1.502) 6.995 6.716 ( -1.319 4.183 0.059) 4.387 6.777 ( -1.879 1.104 0.913) 2.363 7.223 ( -0.315 1.782 -0.925) 2.033 7.284 ( -2.138 0.249 0.132) 2.156 7.469 ( 0.142 0.725 -0.321) 0.806 7.503 ( -0.062 0.209 0.734) 0.765 7.646 ( -0.158 -1.315 0.105) 1.329 7.856 ( -1.304 2.106 -1.141) 2.727 ======================= Grid point 113 (52/114) ======================= q-point: (-0.38 -0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 4.338 -0.000 5.055) 6.661 0.885 ( -3.132 0.000 1.418) 3.438 0.960 ( 3.237 -0.000 -2.196) 3.912 1.013 ( -0.888 0.000 -2.497) 2.650 1.056 ( 2.356 -0.000 -0.809) 2.491 1.152 ( -2.808 0.000 -0.447) 2.844 1.344 ( 1.086 -0.000 0.683) 1.282 1.445 ( 1.709 -0.000 -2.385) 2.934 1.548 ( -3.180 0.000 -5.448) 6.308 1.552 ( -6.366 0.000 2.172) 6.726 1.690 ( -5.299 0.000 3.021) 6.100 1.906 ( -4.242 0.000 1.890) 4.644 1.950 ( -2.583 0.000 1.354) 2.916 2.063 ( -0.317 0.000 -0.278) 0.421 2.322 ( -5.725 0.000 3.103) 6.511 2.420 ( -4.032 0.000 -0.278) 4.041 2.466 ( 1.049 -0.000 -0.882) 1.371 2.527 ( 1.448 -0.000 -0.538) 1.544 2.545 ( -1.863 0.000 0.273) 1.883 2.679 ( -3.371 0.000 -1.092) 3.543 2.789 ( -9.498 0.000 0.113) 9.498 2.923 ( 2.754 -0.000 -1.140) 2.980 4.157 ( 6.497 -0.000 4.056) 7.659 4.723 ( 3.957 -0.000 -5.972) 7.165 5.333 ( 11.027 -0.000 -0.043) 11.027 5.702 ( 0.851 -0.000 1.484) 1.711 5.958 ( 1.482 -0.000 -3.296) 3.614 6.055 ( -0.793 0.000 1.495) 1.693 6.836 ( -2.043 0.000 0.921) 2.241 6.844 ( -0.389 0.000 0.079) 0.397 7.319 ( -3.374 0.000 -0.333) 3.390 7.321 ( -1.683 0.000 -1.049) 1.983 7.491 ( 0.607 -0.000 0.605) 0.857 7.503 ( -0.593 0.000 -0.513) 0.784 7.626 ( -1.209 0.000 0.310) 1.248 7.953 ( -2.359 0.000 -1.641) 2.874 ======================= Grid point 114 (53/114) ======================= q-point: (-0.25 -0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 2.874 -0.829 2.598) 3.962 0.835 ( -3.182 0.241 0.200) 3.198 0.922 ( -6.820 -0.764 -2.367) 7.260 0.998 ( 0.999 1.912 -3.024) 3.715 1.081 ( -1.148 1.234 0.904) 1.913 1.161 ( 3.024 -0.954 1.279) 3.420 1.354 ( 1.868 1.276 -2.411) 3.306 1.386 ( -10.421 4.439 1.538) 11.431 1.480 ( -3.024 -0.981 -2.647) 4.137 1.499 ( 0.286 -0.975 -1.886) 2.142 1.615 ( -2.927 1.161 1.769) 3.612 1.769 ( -6.149 7.443 4.599) 10.694 1.872 ( -4.345 2.946 -0.066) 5.250 2.070 ( -0.320 -1.126 -0.604) 1.317 2.252 ( -8.212 -6.132 3.638) 10.875 2.347 ( -5.434 -0.065 -0.031) 5.435 2.456 ( -2.599 0.822 -0.192) 2.733 2.498 ( 1.053 2.963 -0.622) 3.206 2.568 ( 0.993 -0.499 -0.087) 1.114 2.630 ( -3.358 -1.201 -0.802) 3.656 2.658 ( -6.435 -2.482 -0.769) 6.939 2.959 ( 3.416 1.538 -1.559) 4.058 4.273 ( 6.889 1.406 3.699) 7.945 4.808 ( 5.763 -3.085 -5.959) 8.845 5.512 ( 11.720 0.635 -1.161) 11.795 5.691 ( -2.695 -0.104 3.641) 4.531 6.011 ( 3.054 -0.445 -2.147) 3.760 6.064 ( 1.430 -3.375 -0.406) 3.688 6.794 ( -2.564 0.834 1.058) 2.896 6.818 ( -1.732 1.837 0.226) 2.535 7.256 ( -3.494 0.522 -0.255) 3.542 7.288 ( -2.271 0.121 -0.953) 2.466 7.487 ( -0.419 0.567 -0.071) 0.708 7.501 ( -0.214 -0.308 0.784) 0.870 7.620 ( 0.023 -0.537 -0.535) 0.759 7.898 ( -3.247 0.864 -0.924) 3.485 ======================= Grid point 115 (54/114) ======================= q-point: (-0.12 -0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 3.180 -2.108 0.407) 3.837 0.770 ( -4.855 -0.107 -3.161) 5.795 0.808 ( -9.056 5.938 1.415) 10.921 0.899 ( -3.389 3.599 -0.858) 5.018 1.035 ( -9.352 3.246 5.373) 11.263 1.115 ( -4.204 0.987 2.217) 4.854 1.192 ( -1.982 2.033 1.802) 3.363 1.352 ( 3.373 5.367 -2.187) 6.705 1.423 ( -3.936 -0.846 -1.001) 4.149 1.517 ( 0.360 0.577 1.269) 1.440 1.575 ( -2.115 0.914 1.418) 2.705 1.713 ( 2.576 -3.795 -2.024) 5.013 1.771 ( -4.981 -0.771 -0.254) 5.047 2.063 ( -0.926 0.191 -1.785) 2.020 2.229 ( -6.810 -5.655 2.286) 9.142 2.278 ( -5.260 -1.637 1.076) 5.613 2.404 ( -2.125 -0.869 -0.590) 2.370 2.476 ( -1.145 0.545 0.093) 1.271 2.555 ( -1.971 -0.569 -0.177) 2.059 2.638 ( -0.411 -3.619 -2.708) 4.538 2.645 ( -1.977 -3.213 0.401) 3.794 2.971 ( 2.877 3.555 -1.541) 4.826 4.335 ( 5.463 4.600 2.971) 7.735 4.922 ( 4.869 -2.548 -4.660) 7.205 5.592 ( 1.625 3.585 0.494) 3.967 5.719 ( 5.776 -0.958 -0.459) 5.873 6.008 ( -1.865 -0.058 2.064) 2.783 6.197 ( 5.458 -5.083 -2.094) 7.746 6.733 ( -3.190 2.617 0.401) 4.146 6.761 ( -1.797 1.133 0.631) 2.216 7.207 ( -2.833 -0.842 0.024) 2.956 7.252 ( -1.637 0.019 -0.812) 1.827 7.474 ( -0.226 0.357 -0.109) 0.436 7.499 ( -0.901 -0.180 1.141) 1.465 7.636 ( 0.981 -0.825 -0.695) 1.458 7.838 ( -2.805 0.315 -0.501) 2.867 ======================= Grid point 122 (55/114) ======================= q-point: (-0.25 -0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( -1.513 0.000 0.867) 1.744 0.789 ( -2.673 0.000 -0.545) 2.728 0.793 ( -6.645 0.000 -2.522) 7.107 0.987 ( -4.463 0.000 -2.482) 5.107 1.096 ( 3.004 -0.000 3.154) 4.356 1.197 ( -1.091 0.000 1.386) 1.764 1.260 ( -12.281 0.000 3.016) 12.646 1.368 ( -5.808 0.000 -4.198) 7.167 1.434 ( 8.797 -0.000 -7.030) 11.261 1.513 ( 1.715 -0.000 0.118) 1.719 1.578 ( -2.991 0.000 2.240) 3.736 1.720 ( -7.554 0.000 2.913) 8.096 1.871 ( -2.563 0.000 -0.890) 2.713 1.950 ( -20.063 0.000 7.996) 21.598 2.059 ( 0.031 -0.000 -0.029) 0.042 2.272 ( -5.166 0.000 -0.718) 5.216 2.418 ( -3.282 0.000 -0.162) 3.286 2.495 ( -7.477 0.000 -0.216) 7.481 2.546 ( 0.740 -0.000 1.022) 1.262 2.564 ( -1.056 0.000 -3.122) 3.296 2.596 ( -0.184 0.000 -0.461) 0.497 3.020 ( 3.529 -0.000 -2.072) 4.092 4.425 ( 8.227 -0.000 3.686) 9.015 4.867 ( 6.618 -0.000 -6.452) 9.242 5.658 ( -1.820 0.000 2.533) 3.119 5.708 ( 11.698 -0.000 -0.565) 11.712 6.011 ( -2.550 0.000 2.691) 3.707 6.101 ( 7.253 -0.000 -4.290) 8.427 6.758 ( -2.880 0.000 1.164) 3.106 6.798 ( -2.946 0.000 0.132) 2.949 7.190 ( -4.634 0.000 0.486) 4.659 7.254 ( -2.073 0.000 -1.458) 2.534 7.482 ( -0.604 0.000 0.087) 0.610 7.493 ( -0.939 0.000 1.390) 1.677 7.625 ( 1.426 -0.000 -1.441) 2.027 7.842 ( -4.208 0.000 -0.225) 4.214 ======================= Grid point 123 (56/114) ======================= q-point: (-0.12 -0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( -8.519 -4.787 0.252) 9.775 0.733 ( -1.445 1.511 0.152) 2.096 0.766 ( -0.737 -0.675 -1.506) 1.807 0.910 ( -3.662 -0.321 -1.384) 3.928 0.955 ( -12.982 12.205 6.106) 18.835 1.100 ( -3.911 3.935 0.464) 5.567 1.174 ( -0.429 -0.624 1.302) 1.506 1.325 ( -2.872 -3.765 -1.004) 4.841 1.490 ( 1.787 4.765 -0.438) 5.107 1.530 ( -2.104 2.582 2.050) 3.911 1.543 ( -3.235 0.463 2.679) 4.226 1.640 ( -5.326 -1.173 -0.201) 5.457 1.687 ( -2.581 -6.601 -1.122) 7.176 1.924 ( -8.271 -11.881 1.971) 14.610 2.056 ( -0.328 0.433 -0.718) 0.901 2.202 ( -4.592 -1.352 -0.272) 4.795 2.343 ( -4.891 0.409 -0.363) 4.921 2.429 ( -5.512 -3.231 0.850) 6.445 2.488 ( -2.367 2.097 -1.671) 3.577 2.586 ( -0.459 -2.073 0.395) 2.160 2.618 ( 1.616 -2.212 -3.508) 4.451 3.049 ( 2.600 2.172 -2.584) 4.261 4.512 ( 5.964 4.645 3.536) 8.345 4.961 ( 5.437 -1.316 -5.423) 7.791 5.651 ( 2.336 1.633 0.088) 2.851 5.819 ( 2.238 1.918 1.617) 3.362 6.008 ( 3.415 0.414 0.437) 3.468 6.223 ( 5.794 -3.169 -1.855) 6.860 6.702 ( -4.120 1.923 0.783) 4.614 6.743 ( -2.556 -0.003 0.204) 2.564 7.134 ( -3.861 -1.553 0.800) 4.238 7.222 ( -1.702 -0.452 -1.237) 2.152 7.472 ( -0.526 0.143 0.306) 0.625 7.480 ( -1.435 -0.248 1.316) 1.963 7.651 ( 2.006 -0.159 -1.645) 2.599 7.781 ( -3.835 -0.723 0.053) 3.903 ======================= Grid point 131 (57/114) ======================= q-point: (-0.12 -0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( -8.056 0.000 7.371) 10.919 0.686 ( -10.746 0.000 4.642) 11.705 0.769 ( 2.843 -0.000 -1.343) 3.144 0.810 ( -5.356 0.000 0.955) 5.441 0.966 ( 0.638 -0.000 -2.328) 2.414 0.992 ( -13.643 0.000 5.509) 14.713 1.219 ( -7.676 0.000 -0.046) 7.677 1.224 ( 3.527 -0.000 1.349) 3.776 1.333 ( -12.639 0.000 7.061) 14.478 1.491 ( -6.161 0.000 0.793) 6.212 1.524 ( -0.539 0.000 5.212) 5.240 1.572 ( 0.372 -0.000 2.154) 2.186 1.729 ( 10.045 -0.000 -7.702) 12.658 1.786 ( -2.670 0.000 -0.137) 2.673 2.070 ( 1.279 -0.000 -0.329) 1.321 2.108 ( -5.074 0.000 -1.433) 5.273 2.273 ( -6.640 0.000 2.251) 7.011 2.295 ( -6.898 0.000 -3.766) 7.859 2.450 ( -4.285 0.000 -1.752) 4.629 2.587 ( 2.414 -0.000 -0.911) 2.580 2.602 ( -0.185 0.000 -3.707) 3.712 3.087 ( 1.392 -0.000 -3.792) 4.039 4.618 ( 2.194 -0.000 4.799) 5.277 5.025 ( 5.362 -0.000 -5.659) 7.796 5.728 ( 6.777 -0.000 -2.308) 7.159 5.796 ( -5.702 0.000 4.107) 7.027 6.137 ( 9.859 -0.000 -1.193) 9.931 6.271 ( 3.012 -0.000 -0.245) 3.022 6.674 ( -3.464 0.000 0.928) 3.586 6.674 ( -4.036 0.000 -0.421) 4.058 7.071 ( -2.815 0.000 1.050) 3.005 7.187 ( -1.691 0.000 -0.867) 1.900 7.457 ( -1.567 0.000 1.214) 1.982 7.466 ( -0.581 0.000 0.431) 0.723 7.679 ( 2.217 -0.000 -2.083) 3.042 7.714 ( -3.654 0.000 0.179) 3.659 ======================= Grid point 132 (58/114) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -7.802 0.000 10.492) 13.075 0.593 ( -6.872 0.000 12.031) 13.855 0.767 ( 0.946 -0.000 0.400) 1.027 0.820 ( 1.996 -0.000 -0.329) 2.023 0.994 ( 2.381 -0.000 7.155) 7.541 1.020 ( 4.263 -0.000 -3.952) 5.813 1.061 ( -2.412 0.000 4.841) 5.408 1.235 ( -1.609 0.000 1.643) 2.300 1.252 ( -2.086 0.000 -1.491) 2.564 1.407 ( 5.006 -0.000 -2.371) 5.539 1.609 ( -3.494 0.000 4.018) 5.325 1.714 ( -2.870 0.000 0.321) 2.888 1.744 ( -1.521 0.000 -1.890) 2.426 1.815 ( 3.609 -0.000 -4.264) 5.587 1.970 ( -0.645 0.000 -0.766) 1.001 2.005 ( 6.282 -0.000 -2.260) 6.676 2.170 ( -2.997 0.000 2.310) 3.784 2.203 ( 6.666 -0.000 2.180) 7.013 2.397 ( -1.501 0.000 2.884) 3.251 2.575 ( 0.099 -0.000 3.479) 3.480 2.608 ( 2.372 -0.000 -3.233) 4.010 2.879 ( -1.859 0.000 -10.269) 10.436 4.735 ( -3.946 0.000 6.186) 7.337 5.016 ( 3.886 -0.000 -6.236) 7.348 5.720 ( -5.287 0.000 3.663) 6.432 5.898 ( 9.287 -0.000 -4.512) 10.325 6.253 ( -7.333 0.000 2.904) 7.887 6.341 ( 3.441 -0.000 -1.295) 3.676 6.559 ( -3.023 0.000 1.654) 3.446 6.620 ( 2.477 -0.000 -1.029) 2.682 7.075 ( -0.070 0.000 2.085) 2.086 7.148 ( 0.399 -0.000 -0.964) 1.044 7.448 ( -0.981 0.000 1.072) 1.453 7.457 ( -0.315 0.000 0.477) 0.572 7.634 ( -1.132 0.000 -0.415) 1.205 7.675 ( 1.835 -0.000 -2.265) 2.915 ======================= Grid point 133 (59/114) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 1.353 -4.944 5.383) 7.433 0.605 ( -2.103 -4.665 9.901) 11.145 0.784 ( 1.236 0.168 0.559) 1.367 0.866 ( 1.341 -1.859 -0.536) 2.354 1.041 ( 2.019 0.162 0.550) 2.099 1.088 ( 4.391 -1.947 -4.076) 6.299 1.133 ( 2.464 -5.484 8.039) 10.038 1.236 ( -1.614 -0.804 -1.244) 2.191 1.246 ( 3.449 -1.351 1.003) 3.838 1.487 ( 2.928 -1.452 -0.664) 3.335 1.546 ( -7.296 -2.584 5.830) 9.690 1.648 ( -2.454 3.536 1.585) 4.587 1.699 ( 2.399 1.836 -0.781) 3.120 1.874 ( 2.324 -0.656 -2.492) 3.470 2.024 ( 4.952 -3.624 -1.874) 6.416 2.084 ( 4.387 0.770 -2.473) 5.094 2.191 ( 0.968 -2.416 1.300) 2.909 2.343 ( 6.477 -3.819 -1.745) 7.719 2.398 ( 0.509 -0.560 3.071) 3.163 2.599 ( 1.641 0.355 4.216) 4.538 2.644 ( 0.766 -2.210 -2.581) 3.483 2.822 ( -0.663 0.638 -10.620) 10.659 4.665 ( -5.078 1.826 5.146) 7.457 5.023 ( 1.295 2.537 -5.674) 6.349 5.664 ( -1.663 1.486 1.652) 2.775 6.013 ( 7.771 2.274 -4.869) 9.449 6.083 ( -10.392 3.882 3.589) 11.660 6.321 ( -3.829 -0.626 0.456) 3.907 6.580 ( 2.358 -0.983 0.795) 2.676 6.672 ( 2.502 -1.334 -0.088) 2.837 7.095 ( 0.725 -1.280 1.969) 2.458 7.174 ( 1.532 -1.868 -1.279) 2.734 7.435 ( -0.466 0.359 0.871) 1.051 7.462 ( 0.060 -0.841 0.762) 1.137 7.643 ( 0.720 -1.888 -1.166) 2.333 7.698 ( 1.684 0.068 -1.203) 2.070 ======================= Grid point 134 (60/114) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -2.723 -1.775 6.590) 7.348 0.687 ( 3.584 -3.522 -0.557) 5.056 0.837 ( 3.913 -2.697 -0.456) 4.774 0.892 ( -0.068 -0.579 0.459) 0.742 1.076 ( 1.681 -0.025 0.351) 1.717 1.137 ( -0.658 -2.633 -0.135) 2.717 1.181 ( -1.333 -0.305 -1.692) 2.176 1.279 ( 2.123 -1.417 0.296) 2.570 1.344 ( 0.098 -2.914 3.017) 4.196 1.511 ( -0.594 -0.681 0.624) 1.099 1.558 ( 0.735 -3.885 3.375) 5.199 1.623 ( 1.008 -5.689 1.160) 5.893 1.759 ( 8.938 2.234 -2.725) 9.607 1.907 ( 1.759 -1.391 0.005) 2.243 2.114 ( 1.488 0.262 0.219) 1.526 2.184 ( 6.607 -4.743 -1.252) 8.229 2.234 ( 1.623 -0.103 3.131) 3.528 2.431 ( 1.144 -2.425 1.755) 3.205 2.472 ( 3.997 -3.115 -2.420) 5.615 2.621 ( 1.722 1.763 1.358) 2.814 2.670 ( -0.959 -3.214 -1.227) 3.571 2.806 ( 1.718 0.053 -6.974) 7.183 4.565 ( -5.265 2.606 3.514) 6.845 4.967 ( -0.958 3.811 -4.953) 6.323 5.627 ( 1.492 4.851 -0.576) 5.108 5.860 ( -9.552 3.226 2.680) 10.432 6.080 ( 3.710 1.936 -2.451) 4.850 6.277 ( -3.878 -1.847 0.599) 4.337 6.624 ( 2.057 0.022 0.651) 2.158 6.724 ( 1.902 -1.372 0.203) 2.354 7.134 ( 1.049 -1.552 1.306) 2.284 7.227 ( 1.714 -2.177 -1.150) 3.000 7.434 ( 0.176 -0.230 0.489) 0.569 7.481 ( 0.334 -1.038 0.708) 1.300 7.686 ( 1.353 -1.790 -1.398) 2.644 7.720 ( 1.581 -0.267 -0.131) 1.609 ======================= Grid point 135 (61/114) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( -4.637 0.201 1.325) 4.827 0.767 ( 1.970 -0.737 3.381) 3.982 0.864 ( -2.019 0.677 1.335) 2.513 0.956 ( 4.049 -3.277 -1.016) 5.308 1.082 ( 0.083 1.103 0.746) 1.334 1.142 ( -4.652 -2.869 3.005) 6.237 1.163 ( -0.205 -0.317 -4.019) 4.037 1.253 ( -3.391 0.291 2.471) 4.206 1.398 ( 0.087 -2.904 2.031) 3.545 1.518 ( 0.559 -0.233 1.043) 1.206 1.576 ( 1.518 1.049 -1.244) 2.226 1.732 ( 5.163 2.551 -1.768) 6.024 1.918 ( 4.151 -5.074 -1.945) 6.837 2.005 ( 5.638 -6.016 -0.207) 8.248 2.094 ( -1.597 1.550 1.725) 2.816 2.270 ( 2.118 0.035 2.429) 3.223 2.331 ( 4.088 -4.242 -0.989) 5.974 2.484 ( 2.121 -0.647 1.091) 2.472 2.562 ( 3.027 -3.191 -3.014) 5.332 2.614 ( 1.226 2.402 0.223) 2.706 2.710 ( -0.554 -4.598 -0.274) 4.640 2.810 ( 1.258 1.343 -2.072) 2.771 4.457 ( -5.216 2.724 3.608) 6.902 4.885 ( -0.908 3.165 -4.938) 5.935 5.558 ( -0.599 5.145 -1.264) 5.332 5.753 ( -2.505 0.039 1.452) 2.896 6.075 ( -1.110 0.888 0.075) 1.424 6.259 ( -0.943 -0.834 -0.549) 1.373 6.650 ( 1.362 0.075 0.472) 1.443 6.763 ( 0.859 -0.830 0.323) 1.237 7.172 ( 1.134 -1.120 0.282) 1.619 7.268 ( 0.790 -0.995 -0.531) 1.377 7.445 ( 0.424 -0.507 0.063) 0.664 7.500 ( 0.158 -0.839 0.577) 1.031 7.704 ( 0.608 1.002 0.845) 1.445 7.762 ( 1.605 -1.916 -1.537) 2.934 ======================= Grid point 136 (62/114) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -3.870 -3.837 -0.407) 5.465 0.773 ( -2.593 0.889 8.464) 8.897 0.830 ( 0.363 2.272 -0.467) 2.348 0.994 ( -5.039 -0.767 1.539) 5.324 1.043 ( -2.296 2.076 1.527) 3.452 1.137 ( 0.204 -2.270 -0.011) 2.280 1.181 ( 3.482 -1.506 -3.315) 5.038 1.206 ( -5.231 -0.895 4.192) 6.763 1.418 ( -0.559 -0.486 0.650) 0.986 1.532 ( 0.294 -0.190 1.055) 1.112 1.575 ( -0.124 0.469 -0.349) 0.598 1.761 ( 6.700 4.769 -4.395) 9.325 1.940 ( -3.851 4.076 5.319) 7.729 2.004 ( -0.570 0.704 -0.874) 1.259 2.203 ( 3.096 -5.389 -3.793) 7.281 2.297 ( 0.787 0.753 1.707) 2.024 2.400 ( 0.024 -1.627 -2.444) 2.936 2.511 ( 0.937 0.815 0.625) 1.390 2.573 ( -0.834 1.266 -1.100) 1.873 2.645 ( 2.694 0.705 -1.360) 3.099 2.727 ( -1.293 0.902 0.428) 1.633 2.832 ( 1.321 -2.972 -1.219) 3.473 4.371 ( -3.059 0.541 5.344) 6.181 4.855 ( 1.993 0.263 -5.530) 5.885 5.506 ( -1.335 -0.869 -0.779) 1.773 5.753 ( 2.723 1.248 -0.082) 2.997 6.039 ( -3.470 -0.897 1.709) 3.971 6.263 ( 1.216 0.378 -1.056) 1.654 6.668 ( 0.765 -0.176 -0.171) 0.804 6.771 ( -0.590 0.063 0.783) 0.983 7.196 ( 0.842 -0.127 -0.587) 1.035 7.272 ( -0.497 0.653 0.187) 0.842 7.457 ( 0.222 -0.403 -0.239) 0.518 7.509 ( -0.330 -0.477 0.524) 0.781 7.692 ( 0.158 1.921 1.472) 2.425 7.795 ( 0.520 -0.937 -1.799) 2.094 ======================= Grid point 137 (63/114) ======================= q-point: (-0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -1.258 -7.609 -0.771) 7.751 0.743 ( -4.766 -2.591 9.114) 10.606 0.795 ( 1.130 5.093 0.642) 5.256 0.893 ( -2.698 4.469 2.029) 5.601 0.980 ( -4.358 0.868 2.237) 4.975 1.105 ( -7.052 0.506 4.648) 8.461 1.174 ( 0.498 -0.626 -1.447) 1.653 1.289 ( 2.392 -5.784 -1.245) 6.382 1.407 ( 0.959 2.203 0.107) 2.405 1.531 ( -0.907 -0.110 0.481) 1.032 1.566 ( -0.866 -0.375 0.890) 1.297 1.768 ( -1.420 3.745 -0.006) 4.005 1.800 ( 1.323 8.709 0.063) 8.809 1.992 ( -0.073 0.620 -2.294) 2.377 2.228 ( -3.015 1.348 -0.807) 3.399 2.268 ( -2.627 2.329 1.491) 3.814 2.357 ( -2.775 3.724 -2.494) 5.272 2.482 ( -1.915 2.223 1.298) 3.208 2.543 ( -2.087 0.394 0.021) 2.124 2.623 ( 0.701 3.769 -2.628) 4.648 2.673 ( -2.050 3.546 1.178) 4.261 2.885 ( 0.151 -3.698 -3.344) 4.988 4.416 ( 2.902 -5.537 4.580) 7.750 4.889 ( 2.757 -0.604 -4.767) 5.540 5.542 ( 0.814 -5.174 -0.696) 5.284 5.796 ( 4.051 0.113 0.026) 4.053 6.008 ( -2.809 -1.496 1.711) 3.613 6.280 ( 2.245 0.763 -0.885) 2.531 6.668 ( -1.013 0.249 -0.175) 1.058 6.755 ( -1.006 0.478 0.698) 1.314 7.193 ( -0.211 1.386 -0.514) 1.493 7.240 ( -1.190 1.874 0.402) 2.256 7.462 ( -0.043 -0.299 -0.431) 0.526 7.505 ( -1.039 -0.135 0.664) 1.240 7.669 ( 0.211 2.074 0.778) 2.226 7.790 ( -1.001 0.599 -1.436) 1.850 ======================= Grid point 138 (64/114) ======================= q-point: (-0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( -0.934 -2.141 2.022) 3.090 0.742 ( -1.021 2.582 5.577) 6.230 0.753 ( -3.714 -3.427 6.529) 8.256 0.848 ( 2.905 1.865 -0.528) 3.492 0.898 ( -2.932 3.024 1.023) 4.335 1.010 ( -6.072 -1.542 3.618) 7.235 1.180 ( -0.024 0.406 -0.177) 0.444 1.337 ( -0.446 -0.332 -1.442) 1.545 1.419 ( -0.575 -0.645 -0.147) 0.876 1.499 ( -4.360 1.102 1.507) 4.742 1.569 ( -0.712 -2.031 2.069) 2.985 1.645 ( -2.635 2.017 2.597) 4.214 1.762 ( 5.039 8.463 -3.789) 10.553 1.958 ( -1.712 4.921 -2.316) 5.702 2.070 ( -5.527 6.243 2.765) 8.785 2.178 ( -5.073 1.667 1.119) 5.456 2.233 ( -4.190 5.327 -2.215) 7.130 2.428 ( -2.924 2.567 0.242) 3.898 2.455 ( -4.606 2.943 4.041) 6.798 2.594 ( 1.409 1.958 -2.678) 3.604 2.612 ( -0.546 2.291 -0.180) 2.362 2.917 ( -0.409 -3.108 -6.517) 7.232 4.593 ( 4.797 -7.942 3.831) 10.038 4.916 ( 2.051 -0.061 -4.539) 4.981 5.647 ( 4.294 -4.059 -1.555) 6.110 5.843 ( -2.992 -2.826 3.859) 5.642 6.039 ( 5.319 -2.229 -1.562) 5.975 6.303 ( 1.569 0.199 -0.265) 1.603 6.632 ( -2.403 0.664 0.421) 2.528 6.729 ( -1.480 1.230 0.038) 1.925 7.147 ( -1.867 2.729 1.329) 3.563 7.199 ( -0.554 2.012 -0.752) 2.218 7.463 ( -0.133 -0.255 -0.402) 0.494 7.486 ( -1.639 0.062 0.971) 1.907 7.653 ( 0.847 1.412 -0.764) 1.815 7.744 ( -2.257 1.784 -0.815) 2.990 ======================= Grid point 139 (65/114) ======================= q-point: (-0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( -0.466 2.190 8.052) 8.358 0.672 ( -9.378 -2.166 11.088) 14.683 0.764 ( 0.510 0.196 -0.236) 0.595 0.828 ( 0.780 3.719 -0.162) 3.803 0.926 ( 5.318 -2.049 -1.821) 5.983 0.984 ( -1.805 -1.068 2.321) 3.128 1.152 ( -2.889 1.788 0.987) 3.538 1.297 ( -6.442 4.792 2.607) 8.441 1.337 ( -1.836 1.924 0.904) 2.808 1.385 ( -5.710 -0.031 0.203) 5.714 1.619 ( 0.437 -1.893 1.229) 2.299 1.658 ( 2.848 -2.076 1.988) 4.046 1.746 ( 5.127 2.327 -1.828) 5.920 1.813 ( -0.884 6.250 -1.160) 6.418 2.006 ( -2.120 0.523 -0.910) 2.366 2.061 ( -7.133 2.710 -1.535) 7.784 2.139 ( 2.481 2.921 2.153) 4.396 2.277 ( -5.971 5.211 1.906) 8.152 2.418 ( -1.824 0.227 3.031) 3.545 2.579 ( -0.786 0.613 1.686) 1.959 2.594 ( 2.418 2.037 -3.540) 4.746 2.918 ( -1.264 -1.731 -8.897) 9.152 4.733 ( -0.207 -4.057 6.005) 7.250 4.953 ( 4.212 -1.057 -6.442) 7.769 5.767 ( 7.425 -1.329 -3.121) 8.163 5.798 ( -6.636 -1.298 4.805) 8.295 6.202 ( 8.184 -4.506 -1.806) 9.515 6.310 ( -1.613 -0.790 0.863) 1.993 6.597 ( -1.130 0.118 0.261) 1.165 6.662 ( -3.356 3.174 0.008) 4.619 7.092 ( -1.311 1.808 2.078) 3.050 7.164 ( -0.369 1.638 -0.945) 1.927 7.462 ( -0.257 -0.044 0.050) 0.265 7.463 ( -1.493 -0.053 1.029) 1.814 7.655 ( 1.303 0.396 -1.913) 2.348 7.679 ( -2.242 1.813 -0.478) 2.922 ======================= Grid point 141 (66/114) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 7.952 -0.000 1.237) 8.048 0.650 ( 6.234 -0.000 5.580) 8.367 0.800 ( 0.573 -0.000 -0.032) 0.574 0.874 ( 0.674 -0.000 -0.638) 0.928 1.092 ( 0.764 -0.000 3.876) 3.951 1.100 ( 4.569 -0.000 -2.033) 5.001 1.206 ( -0.986 0.000 -1.934) 2.171 1.227 ( 9.295 -0.000 2.071) 9.523 1.305 ( 5.483 -0.000 4.371) 7.012 1.391 ( -8.029 0.000 3.470) 8.747 1.505 ( -0.770 0.000 2.129) 2.263 1.617 ( -3.027 0.000 1.614) 3.431 1.809 ( 7.269 -0.000 -0.310) 7.275 1.914 ( 2.513 -0.000 -3.152) 4.032 2.104 ( 9.135 -0.000 -2.875) 9.576 2.153 ( 2.833 -0.000 -1.357) 3.141 2.209 ( 4.060 -0.000 0.367) 4.077 2.356 ( 1.798 -0.000 -0.818) 1.975 2.454 ( 3.596 -0.000 1.890) 4.063 2.620 ( -1.265 0.000 -0.821) 1.508 2.654 ( 2.790 -0.000 4.260) 5.093 2.795 ( 0.966 -0.000 -11.263) 11.304 4.604 ( -5.945 0.000 4.766) 7.620 5.017 ( -2.190 0.000 -5.565) 5.981 5.684 ( 2.584 -0.000 -0.323) 2.604 5.952 ( -11.953 0.000 3.750) 12.527 6.126 ( 5.847 -0.000 -4.495) 7.375 6.180 ( -9.972 0.000 1.773) 10.128 6.647 ( 4.368 -0.000 0.412) 4.388 6.705 ( 2.724 -0.000 0.163) 2.729 7.114 ( 1.971 -0.000 1.745) 2.633 7.192 ( 2.724 -0.000 -1.477) 3.098 7.438 ( -0.051 0.000 0.550) 0.553 7.457 ( 0.131 -0.000 1.190) 1.197 7.654 ( 2.595 -0.000 -1.731) 3.120 7.724 ( 1.722 -0.000 -0.179) 1.731 ======================= Grid point 142 (67/114) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 4.454 5.335 2.697) 7.455 0.752 ( 6.222 0.216 -2.373) 6.663 0.837 ( 2.091 -2.553 -0.493) 3.336 0.887 ( 0.198 -2.133 1.521) 2.627 1.108 ( -0.785 0.306 2.942) 3.060 1.148 ( 1.127 3.081 2.647) 4.215 1.175 ( 2.335 1.297 -2.703) 3.800 1.289 ( -2.100 1.587 -1.205) 2.895 1.348 ( 4.230 -0.792 1.628) 4.601 1.495 ( 3.032 -2.091 0.680) 3.745 1.560 ( 8.204 -7.259 1.726) 11.090 1.591 ( 0.298 -2.044 0.727) 2.190 1.894 ( 4.704 2.283 -1.711) 5.502 1.939 ( 3.047 -0.610 0.043) 3.108 2.163 ( 1.221 2.647 2.225) 3.667 2.247 ( 7.338 -1.625 -2.050) 7.791 2.284 ( 4.173 0.244 1.193) 4.347 2.423 ( 4.005 -3.179 -1.175) 5.246 2.503 ( 2.276 -0.688 0.069) 2.379 2.607 ( -1.920 -2.293 0.336) 3.009 2.680 ( 1.467 2.125 2.349) 3.491 2.811 ( 2.776 -1.055 -7.459) 8.028 4.513 ( -6.046 1.266 4.027) 7.374 4.943 ( -4.113 0.970 -5.836) 7.205 5.712 ( -1.438 4.752 -0.371) 4.978 5.762 ( -4.966 0.901 1.531) 5.275 6.049 ( -9.619 -3.103 2.110) 10.325 6.190 ( 1.378 -1.675 -2.863) 3.592 6.694 ( 3.237 1.636 0.620) 3.680 6.750 ( 2.569 -0.199 0.240) 2.588 7.156 ( 2.741 -0.079 0.991) 2.916 7.240 ( 2.851 -0.800 -1.289) 3.229 7.439 ( 0.342 0.060 0.398) 0.528 7.472 ( 0.306 -0.948 0.923) 1.358 7.702 ( 3.341 -0.600 -2.238) 4.065 7.747 ( 1.419 0.298 0.947) 1.732 ======================= Grid point 143 (68/114) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( -0.717 7.731 -0.046) 7.764 0.846 ( 3.044 -0.503 -1.614) 3.482 0.863 ( 2.302 2.026 2.859) 4.193 0.937 ( 0.139 -1.931 2.735) 3.351 1.071 ( -0.544 1.310 2.398) 2.786 1.128 ( 0.065 2.166 0.770) 2.300 1.168 ( -1.254 1.859 1.047) 2.475 1.270 ( 3.363 2.629 -3.860) 5.755 1.408 ( 2.232 -0.458 0.743) 2.397 1.531 ( 1.252 -0.028 1.707) 2.117 1.581 ( 0.204 0.140 -0.165) 0.297 1.853 ( 8.864 -2.146 -1.761) 9.289 1.920 ( 2.940 -2.109 -2.090) 4.178 2.025 ( 4.019 -3.168 0.122) 5.119 2.129 ( 0.546 4.114 2.728) 4.966 2.332 ( 3.343 1.328 1.616) 3.943 2.346 ( 3.360 -0.946 -1.393) 3.758 2.517 ( 3.533 -0.858 -0.473) 3.666 2.551 ( 1.016 -2.503 -2.333) 3.569 2.635 ( -0.386 -4.161 0.400) 4.198 2.682 ( 2.606 1.530 1.782) 3.508 2.836 ( 1.544 0.998 -3.035) 3.548 4.411 ( -5.861 1.661 4.484) 7.564 4.855 ( -3.490 -0.062 -6.110) 7.037 5.536 ( -7.205 3.053 0.297) 7.831 5.787 ( 2.833 0.950 -0.628) 3.053 5.969 ( -7.930 -4.529 2.111) 9.374 6.214 ( -0.414 -2.042 -1.770) 2.734 6.714 ( 2.807 2.250 0.409) 3.621 6.782 ( 1.553 0.586 0.510) 1.736 7.200 ( 2.898 0.427 -0.057) 2.930 7.281 ( 1.847 0.031 -0.626) 1.950 7.448 ( 0.404 -0.245 0.115) 0.486 7.490 ( 0.099 -0.812 0.651) 1.045 7.737 ( 1.503 1.243 0.340) 1.980 7.775 ( 2.291 -0.500 -1.259) 2.661 ======================= Grid point 144 (69/114) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 0.676 4.143 -0.552) 4.234 0.809 ( -0.101 4.979 3.969) 6.369 0.891 ( 0.521 0.749 -0.814) 1.223 0.962 ( 2.428 2.698 3.075) 4.757 1.070 ( -1.689 2.254 1.454) 3.170 1.083 ( -1.496 0.535 2.696) 3.129 1.137 ( 0.057 -0.197 0.661) 0.692 1.271 ( 3.361 3.521 -2.650) 5.542 1.439 ( 1.013 -0.551 -0.473) 1.246 1.544 ( 0.681 0.844 1.390) 1.763 1.578 ( 0.510 1.567 0.548) 1.737 1.878 ( -0.020 3.835 0.264) 3.844 1.966 ( 0.315 1.549 1.843) 2.428 2.043 ( 1.221 3.450 1.198) 3.851 2.201 ( 5.407 -2.295 -5.193) 7.841 2.345 ( 1.131 2.935 1.361) 3.427 2.382 ( 1.203 -0.516 -1.715) 2.158 2.545 ( 0.314 1.535 0.551) 1.661 2.554 ( -1.277 0.202 -1.675) 2.116 2.688 ( 1.139 -1.809 -1.169) 2.436 2.729 ( 2.627 0.689 0.319) 2.735 2.816 ( -0.754 1.091 -1.405) 1.932 4.335 ( -3.370 -0.620 5.998) 6.908 4.826 ( -1.049 -3.153 -6.237) 7.067 5.448 ( -2.310 -1.424 -1.410) 3.059 5.788 ( -3.708 -1.890 2.120) 4.671 5.951 ( -0.588 -2.229 0.016) 2.306 6.229 ( -1.373 -2.832 -0.982) 3.297 6.724 ( 2.432 2.601 -0.062) 3.561 6.782 ( 0.266 1.534 0.941) 1.819 7.229 ( 2.476 1.324 -0.839) 2.930 7.288 ( 0.528 1.513 0.071) 1.604 7.455 ( 0.070 -0.213 -0.070) 0.235 7.498 ( -0.364 -0.325 0.470) 0.678 7.728 ( 0.319 2.111 1.500) 2.609 7.805 ( 1.694 0.419 -2.463) 3.018 ======================= Grid point 145 (70/114) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 4.205 -1.185 -0.277) 4.377 0.772 ( 3.661 5.189 2.401) 6.789 0.866 ( -0.964 2.429 2.373) 3.530 0.928 ( -1.956 2.761 0.978) 3.522 1.002 ( -1.142 4.462 2.359) 5.174 1.047 ( 0.965 4.305 3.340) 5.533 1.181 ( 1.588 -2.017 0.081) 2.568 1.273 ( 1.980 1.296 -1.141) 2.627 1.453 ( 0.016 -0.559 -0.110) 0.570 1.537 ( 0.599 2.993 1.125) 3.253 1.553 ( -0.935 0.737 1.068) 1.599 1.760 ( -6.086 5.766 2.683) 8.803 1.951 ( 2.372 3.683 -0.527) 4.413 2.030 ( 2.434 3.240 -1.442) 4.301 2.226 ( -0.163 2.632 -2.448) 3.598 2.283 ( -2.881 5.297 1.611) 6.241 2.378 ( 0.118 3.936 -1.916) 4.379 2.494 ( -2.140 3.141 1.182) 3.980 2.507 ( -3.172 1.451 0.388) 3.510 2.689 ( 0.300 2.802 -0.935) 2.970 2.701 ( 0.410 4.773 -1.178) 4.933 2.813 ( -1.398 -3.731 -3.231) 5.130 4.389 ( 2.428 -6.242 5.124) 8.433 4.853 ( -0.908 -4.317 -5.485) 7.039 5.502 ( 3.867 -5.349 -2.731) 7.143 5.753 ( -7.202 -4.678 4.142) 9.534 5.999 ( 4.061 -0.842 -1.256) 4.333 6.240 ( -2.741 -3.416 -0.234) 4.386 6.710 ( 1.011 3.743 0.520) 3.912 6.764 ( 0.142 1.588 0.360) 1.634 7.228 ( 0.778 2.912 -0.243) 3.024 7.263 ( 0.246 2.503 -0.208) 2.523 7.456 ( -0.145 -0.176 -0.049) 0.233 7.489 ( -0.897 0.213 0.395) 1.003 7.704 ( 0.088 2.178 0.913) 2.364 7.798 ( 0.248 1.964 -2.316) 3.047 ======================= Grid point 146 (71/114) ======================= q-point: (-0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 2.965 0.382 3.835) 4.863 0.771 ( 1.027 5.658 4.400) 7.241 0.803 ( -2.853 0.880 1.923) 3.552 0.895 ( 3.024 1.325 -2.245) 3.992 0.961 ( 3.410 3.119 -0.239) 4.627 1.019 ( 3.940 6.266 1.556) 7.564 1.210 ( 1.417 1.667 0.887) 2.361 1.292 ( 0.117 -1.535 -0.397) 1.589 1.431 ( -2.076 3.301 1.134) 4.061 1.503 ( -1.220 3.470 0.386) 3.698 1.522 ( -2.845 0.718 2.961) 4.169 1.618 ( -3.185 -0.052 0.541) 3.231 1.927 ( 2.605 5.980 -1.193) 6.630 2.008 ( -0.578 4.940 -1.844) 5.305 2.091 ( -4.616 8.103 2.493) 9.653 2.158 ( -3.208 4.906 0.152) 5.864 2.278 ( -1.363 6.173 1.498) 6.497 2.412 ( -4.062 3.678 0.262) 5.486 2.448 ( -0.782 2.087 3.798) 4.404 2.622 ( -1.254 2.918 1.001) 3.330 2.681 ( 3.595 3.899 -5.084) 7.347 2.833 ( -1.577 -4.236 -6.560) 7.967 4.559 ( 3.347 -7.937 4.633) 9.781 4.882 ( -0.265 -4.223 -5.952) 7.303 5.669 ( 7.649 -5.850 -3.373) 10.204 5.718 ( -7.120 -5.044 4.461) 9.800 6.094 ( 5.545 -2.723 -1.080) 6.271 6.229 ( -4.889 -3.738 0.435) 6.170 6.668 ( 0.514 3.923 1.297) 4.163 6.737 ( -0.583 2.462 -0.329) 2.551 7.176 ( -1.029 3.942 1.532) 4.352 7.233 ( 0.709 3.042 -1.332) 3.396 7.456 ( -0.474 -0.149 0.624) 0.798 7.470 ( -0.677 0.485 -0.009) 0.833 7.683 ( 0.523 1.547 -0.300) 1.660 7.751 ( -0.899 3.172 -1.731) 3.724 ======================= Grid point 147 (72/114) ======================= q-point: (-0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( -1.586 4.808 8.288) 9.712 0.699 ( -1.147 3.956 5.460) 6.840 0.778 ( -0.713 0.514 1.054) 1.372 0.906 ( 0.986 4.567 -0.301) 4.682 1.022 ( 5.115 1.777 -2.342) 5.900 1.024 ( 6.356 2.126 -3.324) 7.481 1.186 ( 1.603 5.462 3.732) 6.807 1.272 ( -3.316 2.817 -0.333) 4.364 1.307 ( -5.587 3.695 2.471) 7.139 1.420 ( 5.112 2.469 -1.743) 5.939 1.568 ( -0.577 -4.854 2.430) 5.459 1.637 ( -0.491 -3.250 0.992) 3.433 1.776 ( -7.401 7.724 4.595) 11.642 1.904 ( 0.373 4.464 -1.983) 4.898 2.045 ( 2.736 2.670 -1.157) 3.994 2.052 ( -0.178 5.424 -0.402) 5.441 2.219 ( -1.080 1.853 4.632) 5.104 2.315 ( 2.843 6.121 -1.710) 6.962 2.424 ( -0.213 2.370 2.336) 3.335 2.586 ( -0.624 0.956 2.881) 3.099 2.667 ( 2.644 3.558 -4.571) 6.368 2.840 ( -1.217 -2.851 -9.175) 9.685 4.671 ( -2.142 -4.562 5.512) 7.469 4.949 ( 2.954 -4.721 -6.722) 8.730 5.682 ( -5.498 -3.307 3.674) 7.394 5.857 ( 8.724 -3.683 -4.336) 10.415 6.161 ( -7.349 -4.364 2.897) 9.025 6.258 ( 4.496 -4.670 -1.723) 6.707 6.627 ( -0.875 3.590 1.776) 4.100 6.680 ( -0.054 3.486 -0.558) 3.531 7.118 ( -0.515 3.030 2.028) 3.682 7.197 ( 0.661 3.105 -1.330) 3.442 7.443 ( -1.091 0.073 1.091) 1.545 7.466 ( 0.352 0.338 0.022) 0.489 7.679 ( 1.094 1.331 -1.158) 2.076 7.687 ( -0.755 2.559 -1.260) 2.951 ======================= Grid point 150 (73/114) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 2.291 -0.000 -0.283) 2.308 0.814 ( -3.981 0.000 1.911) 4.416 0.864 ( 1.960 -0.000 0.320) 1.986 0.865 ( 6.393 -0.000 -1.985) 6.694 1.121 ( 0.507 -0.000 0.934) 1.063 1.204 ( -0.301 0.000 -1.704) 1.730 1.222 ( 4.801 -0.000 0.249) 4.808 1.309 ( 4.173 -0.000 -4.768) 6.336 1.401 ( 1.544 -0.000 1.546) 2.185 1.548 ( 3.772 -0.000 3.264) 4.988 1.587 ( 1.457 -0.000 0.275) 1.483 1.663 ( 12.577 -0.000 -0.838) 12.605 1.951 ( 1.586 -0.000 0.079) 1.588 1.982 ( 2.783 -0.000 1.110) 2.997 2.206 ( 0.451 -0.000 4.724) 4.746 2.326 ( 4.654 -0.000 -0.886) 4.738 2.372 ( 5.502 -0.000 -1.212) 5.634 2.466 ( 4.459 -0.000 -2.425) 5.076 2.528 ( 2.439 -0.000 -0.512) 2.492 2.564 ( -1.325 0.000 1.406) 1.932 2.716 ( 0.057 -0.000 5.085) 5.086 2.844 ( 4.816 -0.000 -7.347) 8.785 4.437 ( -6.343 0.000 4.487) 7.770 4.853 ( -5.518 0.000 -7.175) 9.051 5.616 ( -9.688 0.000 1.347) 9.781 5.787 ( -3.904 0.000 1.220) 4.091 5.876 ( -2.903 0.000 -0.267) 2.916 6.189 ( -0.223 0.000 -1.899) 1.912 6.748 ( 2.142 -0.000 0.957) 2.346 6.792 ( 2.559 -0.000 0.217) 2.568 7.210 ( 3.639 -0.000 0.458) 3.668 7.278 ( 2.936 -0.000 -1.286) 3.205 7.444 ( 0.236 -0.000 0.437) 0.497 7.477 ( 0.773 -0.000 0.498) 0.920 7.753 ( 4.243 -0.000 -3.205) 5.317 7.770 ( 0.733 -0.000 2.081) 2.207 ======================= Grid point 151 (74/114) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -3.688 5.724 2.345) 7.202 0.860 ( -0.121 -2.187 0.584) 2.267 0.879 ( 0.689 0.749 0.486) 1.128 0.957 ( 4.405 -1.479 -2.059) 5.082 1.118 ( -0.097 1.072 0.220) 1.099 1.167 ( -1.472 1.752 -1.898) 2.973 1.270 ( 7.893 7.635 -0.801) 11.011 1.355 ( 4.202 1.823 -2.634) 5.284 1.408 ( -1.020 -1.022 -0.038) 1.445 1.590 ( 3.606 3.720 1.992) 5.551 1.623 ( 3.655 1.068 1.386) 4.052 1.895 ( 6.644 -7.191 -1.422) 9.894 1.960 ( 0.862 2.084 1.713) 2.832 2.018 ( -0.400 -2.216 0.783) 2.384 2.222 ( 4.408 2.506 2.015) 5.456 2.385 ( 2.916 -0.040 -0.832) 3.033 2.419 ( 3.314 2.391 0.156) 4.089 2.515 ( -0.058 -2.013 -1.761) 2.675 2.564 ( 2.445 -0.074 0.102) 2.448 2.598 ( 2.215 -2.311 -0.566) 3.251 2.740 ( 2.582 0.145 3.722) 4.532 2.884 ( 2.797 1.938 -3.829) 5.123 4.346 ( -6.208 0.646 5.505) 8.323 4.758 ( -4.798 -1.477 -7.727) 9.214 5.469 ( -5.725 2.492 -1.107) 6.341 5.673 ( -11.826 -5.052 3.591) 13.351 5.924 ( 4.636 -0.097 -1.751) 4.957 6.176 ( -1.568 -0.971 -0.832) 2.023 6.773 ( 1.847 0.975 0.723) 2.210 6.820 ( 1.501 0.826 0.461) 1.774 7.261 ( 3.577 0.848 -0.351) 3.693 7.314 ( 1.992 0.352 -0.771) 2.164 7.450 ( 0.190 -0.121 0.395) 0.454 7.491 ( 0.632 -0.138 0.051) 0.649 7.773 ( 0.141 1.055 2.282) 2.518 7.810 ( 3.628 -0.046 -3.429) 4.992 ======================= Grid point 152 (75/114) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -0.171 3.489 2.340) 4.205 0.837 ( -3.260 -0.085 2.095) 3.876 0.910 ( 3.440 1.152 -0.505) 3.663 1.011 ( 1.958 0.731 -2.710) 3.422 1.081 ( -1.398 2.640 -0.423) 3.017 1.123 ( -1.488 0.275 0.419) 1.570 1.282 ( 9.538 9.374 -0.125) 13.374 1.365 ( 1.874 2.846 -0.530) 3.448 1.416 ( 0.731 -0.749 -1.068) 1.496 1.583 ( 1.474 3.377 1.627) 4.028 1.651 ( 2.684 3.553 1.536) 4.711 1.901 ( -3.567 4.061 3.334) 6.351 1.977 ( -0.325 -0.460 1.313) 1.429 2.059 ( 0.204 -2.744 -0.376) 2.777 2.290 ( 6.020 2.096 -2.485) 6.842 2.400 ( 0.617 2.453 0.165) 2.535 2.425 ( 2.469 2.204 -0.311) 3.324 2.519 ( -0.956 -0.209 -0.797) 1.263 2.589 ( 1.441 1.393 -0.538) 2.075 2.654 ( 0.308 -2.722 -0.342) 2.761 2.793 ( 2.924 1.180 0.934) 3.288 2.848 ( 0.067 4.744 -2.296) 5.271 4.284 ( -3.381 -1.677 6.691) 7.682 4.721 ( -2.758 -4.534 -7.564) 9.240 5.406 ( -0.127 -1.377 -2.852) 3.170 5.589 ( -10.655 -6.681 3.704) 13.110 5.989 ( 4.130 -0.049 -1.144) 4.286 6.165 ( -2.363 -1.927 -0.138) 3.052 6.784 ( 1.673 1.672 0.235) 2.377 6.816 ( 0.390 1.904 0.731) 2.076 7.292 ( 2.769 1.791 -0.887) 3.415 7.321 ( 0.809 1.547 -0.250) 1.764 7.454 ( 0.050 -0.020 0.389) 0.393 7.496 ( 0.113 0.242 -0.208) 0.338 7.757 ( -0.722 1.523 2.451) 2.974 7.842 ( 2.566 1.201 -3.765) 4.712 ======================= Grid point 153 (76/114) ======================= q-point: (-0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 4.702 -0.905 1.155) 4.926 0.791 ( -3.461 0.142 1.915) 3.958 0.928 ( 1.796 3.678 0.500) 4.123 0.990 ( 2.224 4.186 -2.164) 5.211 1.027 ( -0.727 1.771 1.136) 2.225 1.118 ( -0.309 -1.372 -1.456) 2.024 1.316 ( 10.008 8.198 -0.322) 12.941 1.348 ( 1.427 3.349 0.909) 3.753 1.434 ( 1.375 0.321 -0.823) 1.634 1.559 ( -0.406 1.421 0.947) 1.756 1.608 ( -0.366 6.080 2.763) 6.688 1.762 ( -5.075 6.857 1.167) 8.610 1.985 ( 0.514 -0.253 1.160) 1.294 2.071 ( -0.680 0.024 -0.317) 0.751 2.292 ( 1.457 5.015 -0.537) 5.250 2.328 ( -1.754 6.578 0.868) 6.863 2.446 ( 1.925 3.167 -0.834) 3.798 2.480 ( -1.548 2.304 -0.776) 2.883 2.530 ( -2.928 5.269 2.551) 6.545 2.677 ( -1.095 -2.705 -1.525) 3.292 2.771 ( -1.718 3.224 -0.069) 3.654 2.791 ( 2.516 4.282 -3.308) 5.967 4.350 ( 2.058 -6.822 5.634) 9.083 4.740 ( -1.837 -5.822 -7.187) 9.430 5.488 ( 2.769 -7.012 -1.616) 7.710 5.548 ( -5.824 -6.249 1.655) 8.701 6.050 ( 3.466 -0.852 -0.385) 3.590 6.149 ( -3.599 -2.221 0.382) 4.246 6.768 ( 0.068 3.143 1.150) 3.348 6.799 ( 0.900 2.048 -0.316) 2.260 7.278 ( -0.199 3.311 0.599) 3.370 7.309 ( 1.411 2.318 -1.389) 3.048 7.456 ( 0.169 0.120 0.515) 0.555 7.487 ( -0.316 0.666 -0.358) 0.819 7.727 ( -0.993 1.533 1.865) 2.611 7.834 ( 1.160 2.752 -3.403) 4.528 ======================= Grid point 154 (77/114) ======================= q-point: (-0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -2.169 -3.099 1.799) 4.188 0.741 ( 3.677 3.706 0.164) 5.223 0.860 ( -1.338 5.275 2.307) 5.911 0.990 ( 0.823 1.871 1.226) 2.383 1.026 ( 4.721 0.741 -4.626) 6.651 1.146 ( 2.959 -0.258 -3.408) 4.520 1.304 ( -1.091 5.524 1.010) 5.720 1.345 ( 5.319 5.651 -1.157) 7.846 1.459 ( 2.733 -0.190 1.565) 3.156 1.513 ( -0.177 7.864 3.856) 8.760 1.551 ( -2.628 -2.293 -0.442) 3.516 1.590 ( -1.290 8.115 -0.285) 8.222 1.991 ( -0.297 1.455 1.238) 1.934 2.027 ( -3.207 4.307 -0.363) 5.382 2.165 ( -3.717 9.183 2.893) 10.320 2.229 ( 1.881 7.383 0.533) 7.638 2.309 ( -4.803 5.345 5.004) 8.756 2.437 ( -0.377 3.587 -0.594) 3.655 2.502 ( 2.706 1.826 1.056) 3.431 2.651 ( -1.624 4.252 0.969) 4.654 2.736 ( -1.094 -3.639 -4.929) 6.223 2.771 ( 2.538 3.303 -4.480) 6.117 4.505 ( 1.437 -7.432 4.884) 9.008 4.789 ( 0.642 -6.515 -7.629) 10.053 5.527 ( -6.638 -7.788 3.580) 10.841 5.700 ( 8.615 -7.001 -4.151) 11.852 6.084 ( -4.254 -1.498 2.065) 4.960 6.149 ( 2.073 -3.107 -0.890) 3.840 6.723 ( -0.437 3.440 1.631) 3.832 6.773 ( 0.255 3.129 -0.629) 3.202 7.218 ( -1.154 3.932 1.388) 4.326 7.286 ( 0.812 3.052 -1.544) 3.516 7.454 ( -0.280 0.609 0.734) 0.994 7.475 ( 0.394 0.469 -0.435) 0.752 7.701 ( -0.592 0.887 0.926) 1.413 7.790 ( 0.232 3.969 -2.634) 4.769 ======================= Grid point 155 (78/114) ======================= q-point: (-0.12 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( -1.035 1.342 -1.199) 2.076 0.762 ( 0.366 4.278 4.775) 6.421 0.811 ( 2.349 2.778 0.861) 3.739 0.934 ( -3.028 2.123 0.518) 3.734 1.115 ( 3.870 2.319 -3.359) 5.624 1.141 ( 2.889 5.155 -4.255) 7.282 1.208 ( -2.986 -0.884 -0.010) 3.114 1.317 ( -0.542 3.965 -1.342) 4.221 1.387 ( 1.207 8.941 3.855) 9.812 1.501 ( 0.473 -0.044 0.291) 0.557 1.542 ( 2.141 -2.160 1.216) 3.275 1.620 ( 5.917 -0.523 -0.159) 5.942 1.796 ( -6.856 12.490 5.404) 15.238 1.942 ( -1.004 4.072 0.974) 4.305 2.104 ( 1.058 1.326 0.167) 1.704 2.180 ( 4.349 6.842 -0.166) 8.109 2.230 ( -1.118 1.917 4.588) 5.096 2.412 ( 2.258 1.737 0.310) 2.866 2.504 ( 2.681 5.099 -1.989) 6.094 2.591 ( -1.054 0.246 2.858) 3.056 2.723 ( 0.129 2.835 -2.645) 3.879 2.785 ( 1.666 -1.827 -7.364) 7.768 4.579 ( -3.338 -4.412 3.840) 6.734 4.895 ( 2.394 -6.646 -6.178) 9.384 5.557 ( -2.720 -6.523 1.533) 7.232 5.885 ( 2.727 -5.421 -1.919) 6.365 6.026 ( -3.285 -1.187 0.883) 3.603 6.249 ( 2.623 -4.713 -0.188) 5.397 6.663 ( -1.623 4.013 1.466) 4.570 6.732 ( 0.800 3.010 -0.162) 3.119 7.158 ( -0.457 3.152 1.521) 3.530 7.250 ( 0.715 3.141 -1.284) 3.468 7.440 ( -0.305 0.689 0.548) 0.931 7.481 ( 0.799 0.463 0.144) 0.934 7.693 ( 0.071 0.049 0.119) 0.147 7.733 ( 0.612 3.994 -1.817) 4.430 ======================= Grid point 159 (79/114) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -5.976 0.000 6.746) 9.013 0.837 ( -0.365 0.000 -0.522) 0.637 0.928 ( 3.316 -0.000 -0.957) 3.452 0.999 ( 3.012 -0.000 -2.712) 4.053 1.107 ( -2.108 0.000 1.556) 2.620 1.154 ( -1.007 0.000 -2.495) 2.690 1.366 ( 1.479 -0.000 -2.397) 2.816 1.371 ( -2.054 0.000 0.040) 2.055 1.487 ( 8.866 -0.000 -3.107) 9.394 1.663 ( 1.609 -0.000 1.717) 2.353 1.751 ( 7.124 -0.000 0.921) 7.183 1.926 ( 5.554 -0.000 -1.567) 5.771 1.965 ( -3.014 0.000 3.685) 4.760 1.978 ( -2.238 0.000 1.324) 2.601 2.323 ( 5.240 -0.000 1.330) 5.407 2.411 ( 1.153 -0.000 -0.249) 1.179 2.488 ( 2.564 -0.000 -0.422) 2.599 2.498 ( 0.203 -0.000 -1.441) 1.455 2.594 ( 2.081 -0.000 1.139) 2.373 2.628 ( 2.981 -0.000 -1.906) 3.538 2.803 ( 4.526 -0.000 1.795) 4.869 2.924 ( 0.760 -0.000 -1.520) 1.699 4.269 ( -6.015 0.000 6.656) 8.971 4.653 ( -3.942 0.000 -8.621) 9.480 5.426 ( -1.677 0.000 -4.007) 4.343 5.452 ( -11.813 0.000 4.614) 12.682 5.989 ( 3.880 -0.000 -1.112) 4.036 6.138 ( -2.244 0.000 0.170) 2.250 6.807 ( 1.619 -0.000 0.473) 1.687 6.843 ( 0.609 -0.000 0.440) 0.751 7.318 ( 2.997 -0.000 -0.682) 3.074 7.341 ( 1.367 -0.000 -0.683) 1.528 7.454 ( 0.226 -0.000 0.558) 0.602 7.500 ( 0.544 -0.000 -0.441) 0.700 7.778 ( -1.169 0.000 3.183) 3.390 7.858 ( 3.601 -0.000 -4.455) 5.728 ======================= Grid point 160 (80/114) ======================= q-point: (-0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( -2.641 -0.403 7.547) 8.006 0.822 ( 0.062 1.384 -0.922) 1.664 0.964 ( 2.082 0.434 -0.699) 2.239 1.029 ( -0.302 -1.422 -1.541) 2.118 1.072 ( -1.213 1.489 1.348) 2.347 1.126 ( -0.180 1.609 -1.940) 2.527 1.348 ( -1.153 -0.242 0.737) 1.390 1.383 ( 0.748 -1.367 -2.338) 2.810 1.573 ( 7.355 4.669 -2.088) 8.959 1.657 ( -0.495 2.717 0.869) 2.895 1.790 ( 5.646 7.217 0.699) 9.190 1.899 ( -3.888 2.942 3.049) 5.750 1.959 ( -0.724 -1.182 1.711) 2.202 2.021 ( 1.478 -3.129 -1.667) 3.841 2.377 ( 2.059 1.092 1.825) 2.960 2.422 ( 0.074 0.224 0.238) 0.335 2.485 ( 1.147 1.853 -1.259) 2.517 2.520 ( 1.441 0.034 -1.294) 1.937 2.617 ( 0.069 -0.307 0.526) 0.613 2.656 ( 1.602 2.390 -1.774) 3.380 2.860 ( 2.807 1.954 0.116) 3.422 2.898 ( -0.543 2.721 -0.372) 2.800 4.222 ( -3.227 -2.414 7.389) 8.416 4.608 ( -1.737 -3.075 -8.628) 9.323 5.329 ( -7.720 -3.728 4.411) 9.641 5.434 ( 1.820 -2.091 -5.244) 5.932 6.037 ( 2.573 -0.200 -0.217) 2.590 6.108 ( -2.807 -0.808 0.807) 3.030 6.825 ( 1.216 1.017 0.196) 1.597 6.841 ( 0.163 0.957 0.245) 1.001 7.342 ( 0.737 1.353 -0.342) 1.578 7.351 ( 1.270 0.701 -1.004) 1.765 7.459 ( 0.401 0.098 0.627) 0.751 7.501 ( 0.087 0.323 -0.667) 0.747 7.758 ( -1.937 0.619 3.250) 3.834 7.888 ( 2.487 1.075 -4.461) 5.219 ======================= Grid point 161 (81/114) ======================= q-point: (-0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( -0.493 -2.617 6.186) 6.734 0.816 ( 3.248 1.804 -2.524) 4.491 0.963 ( -1.416 1.861 0.929) 2.517 1.003 ( -3.097 -0.567 2.088) 3.778 1.061 ( 1.935 1.305 -2.750) 3.607 1.115 ( 1.626 0.196 -1.769) 2.411 1.344 ( -0.386 -0.131 1.463) 1.519 1.414 ( 0.654 -2.189 -2.553) 3.426 1.565 ( -1.071 4.143 0.550) 4.314 1.594 ( 0.720 6.227 -0.222) 6.272 1.764 ( 5.139 9.035 0.969) 10.440 1.789 ( -2.406 5.883 -0.077) 6.357 1.981 ( 0.048 -1.525 2.025) 2.535 2.047 ( -0.447 -0.770 -1.228) 1.517 2.356 ( -0.897 3.990 2.658) 4.878 2.401 ( 0.482 3.703 0.262) 3.743 2.492 ( 0.556 0.306 -1.276) 1.425 2.511 ( -0.893 4.330 -2.236) 4.954 2.545 ( -3.750 3.481 2.933) 5.898 2.650 ( 2.221 0.176 -1.733) 2.822 2.807 ( -2.428 6.025 0.656) 6.529 2.860 ( 0.646 2.722 -1.126) 3.016 4.295 ( 1.172 -7.319 6.255) 9.699 4.628 ( -0.095 -4.942 -8.331) 9.687 5.317 ( -4.960 -6.637 4.088) 9.239 5.533 ( 7.114 -4.709 -5.741) 10.283 6.061 ( -2.693 -0.412 1.544) 3.131 6.088 ( 0.456 -1.530 0.243) 1.615 6.805 ( -0.395 2.487 0.894) 2.672 6.837 ( 0.941 1.493 -0.635) 1.875 7.310 ( -1.034 2.686 0.400) 2.906 7.348 ( 0.445 1.440 -1.297) 1.988 7.467 ( 0.614 0.294 0.523) 0.858 7.492 ( -0.103 0.625 -0.722) 0.960 7.724 ( -2.103 0.715 2.877) 3.635 7.881 ( 1.172 2.514 -3.862) 4.755 ======================= Grid point 162 (82/114) ======================= q-point: (-0.25 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -1.902 -1.576 1.530) 2.906 0.851 ( 3.667 2.375 -0.226) 4.374 0.904 ( -0.339 3.254 0.059) 3.272 0.961 ( -3.567 0.206 1.063) 3.728 1.102 ( 4.809 -2.064 -4.370) 6.818 1.149 ( 1.101 -1.375 -1.122) 2.088 1.315 ( -2.576 3.209 0.532) 4.149 1.426 ( -0.681 2.604 -3.681) 4.560 1.476 ( -3.419 -0.489 0.197) 3.459 1.521 ( 0.382 4.091 1.626) 4.419 1.643 ( -3.361 7.556 1.493) 8.404 1.744 ( 4.582 8.008 1.610) 9.366 1.996 ( -1.011 0.397 2.747) 2.954 2.035 ( -0.093 0.713 -1.232) 1.427 2.244 ( -2.945 9.804 1.096) 10.295 2.333 ( -2.004 5.137 1.876) 5.824 2.366 ( 1.655 6.326 1.806) 6.784 2.479 ( 0.344 3.148 -0.142) 3.170 2.546 ( 1.383 -0.550 0.154) 1.496 2.669 ( -3.560 3.996 0.991) 5.443 2.702 ( 2.345 -1.206 -2.973) 3.974 2.826 ( 0.098 2.952 -1.520) 3.322 4.426 ( -0.676 -6.995 5.054) 8.656 4.703 ( 2.643 -6.687 -7.794) 10.605 5.365 ( -1.301 -6.487 1.697) 6.830 5.724 ( 7.642 -6.448 -3.575) 10.619 6.006 ( -4.327 -0.358 1.337) 4.543 6.139 ( 1.487 -3.011 0.673) 3.425 6.760 ( -0.792 3.203 1.039) 3.459 6.815 ( -0.001 2.657 -0.484) 2.701 7.249 ( -1.522 3.263 0.733) 3.674 7.321 ( -0.327 1.963 -1.032) 2.242 7.464 ( -0.072 0.925 0.068) 0.931 7.489 ( 0.785 0.205 -0.315) 0.870 7.695 ( -1.514 0.181 2.189) 2.668 7.840 ( 0.315 3.581 -2.909) 4.624 ======================= Grid point 163 (83/114) ======================= q-point: (-0.12 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -1.017 -1.172 -2.908) 3.296 0.827 ( -2.185 4.834 4.585) 7.012 0.888 ( 0.827 0.605 -0.636) 1.206 0.910 ( 0.892 1.360 -1.231) 2.040 1.132 ( -4.640 0.969 1.857) 5.090 1.187 ( 0.750 0.815 -1.506) 1.869 1.222 ( 1.547 3.258 -4.530) 5.790 1.326 ( -3.800 2.676 -1.697) 4.948 1.465 ( -0.743 3.240 0.756) 3.409 1.504 ( -0.240 0.382 0.970) 1.069 1.533 ( -0.286 0.547 1.921) 2.017 1.696 ( -1.111 2.334 4.800) 5.452 1.949 ( 1.514 5.633 -0.153) 5.835 2.020 ( 2.578 4.893 0.329) 5.541 2.118 ( 0.016 4.105 -0.505) 4.136 2.267 ( 0.007 3.166 2.301) 3.913 2.337 ( 3.984 5.775 0.502) 7.033 2.463 ( 1.640 1.361 0.739) 2.256 2.575 ( 0.616 -1.552 -0.203) 1.682 2.584 ( 0.006 3.533 -0.749) 3.612 2.763 ( 2.819 -0.828 -2.229) 3.688 2.776 ( -0.895 2.196 -1.511) 2.811 4.473 ( -3.923 -4.278 3.611) 6.836 4.822 ( 2.243 -6.321 -5.617) 8.748 5.459 ( 1.979 -6.130 -0.849) 6.498 5.816 ( -4.002 -1.173 2.051) 4.648 6.015 ( 3.637 -2.913 -2.186) 5.147 6.217 ( 1.511 -4.522 0.555) 4.800 6.693 ( -1.831 4.013 0.982) 4.519 6.777 ( 0.113 2.362 0.009) 2.365 7.192 ( -0.583 2.571 0.602) 2.704 7.286 ( -0.263 1.920 -0.678) 2.053 7.450 ( 0.085 0.874 0.016) 0.878 7.499 ( 0.778 0.301 0.092) 0.839 7.688 ( -0.459 -0.650 1.468) 1.670 7.789 ( 0.483 3.531 -2.060) 4.116 ======================= Grid point 168 (84/114) ======================= q-point: (-0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -0.466 -0.000 8.994) 9.006 0.840 ( 1.307 -0.000 -2.135) 2.503 0.980 ( -0.354 -0.000 -0.168) 0.391 0.988 ( -2.236 -0.000 1.185) 2.530 1.081 ( -0.066 0.000 -0.684) 0.687 1.135 ( 0.588 -0.000 -1.866) 1.957 1.343 ( 0.366 -0.000 0.890) 0.963 1.370 ( 0.139 -0.000 -1.872) 1.877 1.633 ( -4.374 -0.000 0.227) 4.380 1.683 ( 2.997 0.000 -0.523) 3.043 1.873 ( -3.520 -0.000 3.035) 4.648 1.919 ( 2.923 -0.000 -0.373) 2.947 1.947 ( 0.831 -0.000 0.595) 1.022 2.022 ( 1.668 0.000 -2.385) 2.911 2.407 ( 0.527 -0.000 2.790) 2.840 2.426 ( 0.417 0.000 0.270) 0.497 2.500 ( 0.054 -0.000 -1.672) 1.673 2.538 ( 0.668 -0.000 -2.186) 2.286 2.592 ( -3.455 -0.000 2.416) 4.216 2.701 ( 1.051 -0.000 -2.523) 2.733 2.900 ( -1.004 -0.000 0.503) 1.123 2.915 ( 1.291 -0.000 -0.797) 1.517 4.179 ( -1.537 -0.000 8.038) 8.183 4.555 ( 0.421 0.000 -8.635) 8.645 5.220 ( -3.212 -0.000 4.520) 5.545 5.468 ( 5.728 -0.000 -6.716) 8.827 6.058 ( -3.487 -0.000 1.406) 3.760 6.065 ( 1.316 -0.000 0.574) 1.436 6.846 ( -0.200 -0.000 0.065) 0.210 6.851 ( 1.019 0.000 -0.157) 1.031 7.352 ( -0.599 -0.000 -0.298) 0.669 7.363 ( -0.032 -0.000 -0.899) 0.900 7.471 ( 0.720 -0.000 0.543) 0.902 7.501 ( -0.156 -0.000 -0.856) 0.870 7.734 ( -2.642 -0.000 3.617) 4.479 7.916 ( 1.514 -0.000 -4.316) 4.574 ======================= Grid point 170 (85/114) ======================= q-point: (-0.38 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 0.890 -0.108 7.149) 7.205 0.868 ( 3.058 -0.593 -2.797) 4.187 0.952 ( -2.584 0.826 0.823) 2.835 0.970 ( -0.434 -0.025 0.133) 0.454 1.067 ( -1.088 -0.214 -0.921) 1.441 1.138 ( 0.889 0.329 -1.615) 1.873 1.353 ( 0.632 0.480 0.819) 1.140 1.385 ( 0.754 -1.719 -1.525) 2.419 1.538 ( -5.526 1.825 -1.276) 5.958 1.663 ( -2.164 3.744 1.844) 4.701 1.795 ( -4.418 3.277 1.462) 5.692 1.926 ( 1.424 3.252 0.388) 3.572 1.962 ( -0.175 -0.126 0.652) 0.687 2.040 ( 0.881 -0.502 -2.035) 2.274 2.393 ( -0.847 2.538 2.347) 3.559 2.439 ( 0.288 0.827 0.403) 0.964 2.479 ( -3.495 1.949 -0.565) 4.042 2.500 ( -0.943 -0.367 -1.923) 2.173 2.562 ( 0.026 0.771 0.958) 1.230 2.683 ( -0.604 0.670 -1.668) 1.896 2.854 ( -3.605 6.073 0.631) 7.091 2.883 ( -0.080 1.162 -0.346) 1.215 4.240 ( 1.520 -5.106 7.410) 9.126 4.571 ( 2.224 -2.679 -8.048) 8.769 5.247 ( 2.721 -2.121 2.471) 4.243 5.580 ( 8.067 -3.315 -5.773) 10.459 6.001 ( -4.460 -0.057 1.563) 4.726 6.088 ( 0.662 -0.897 1.169) 1.615 6.830 ( -0.259 1.753 0.081) 1.774 6.858 ( 0.061 0.474 -0.249) 0.539 7.320 ( -1.696 1.793 -0.063) 2.469 7.350 ( -1.230 0.152 -0.647) 1.398 7.481 ( 0.557 0.288 0.142) 0.643 7.494 ( -0.071 0.168 -0.768) 0.789 7.700 ( -2.649 0.140 3.518) 4.406 7.910 ( 0.277 1.381 -3.561) 3.829 ======================= Grid point 171 (86/114) ======================= q-point: (-0.25 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 0.231 1.370 2.207) 2.608 0.893 ( -3.949 0.413 0.651) 4.023 0.903 ( 1.314 0.401 -1.244) 1.854 0.972 ( 1.413 2.533 -0.937) 3.048 1.069 ( -1.599 -3.191 -0.059) 3.569 1.160 ( 2.495 -1.945 -2.056) 3.773 1.327 ( -1.777 2.900 -0.539) 3.444 1.413 ( -3.586 1.960 -3.554) 5.416 1.433 ( 0.176 -1.177 -0.815) 1.442 1.573 ( -2.067 3.454 2.117) 4.549 1.658 ( -5.714 5.381 1.794) 8.052 1.846 ( -4.335 6.888 4.858) 9.479 1.954 ( -3.145 -2.263 2.464) 4.592 2.049 ( 0.588 0.437 -2.037) 2.165 2.317 ( -1.616 4.785 -0.255) 5.057 2.390 ( 0.519 4.542 -1.935) 4.964 2.432 ( -0.546 1.721 0.618) 1.909 2.496 ( -1.275 -0.867 0.097) 1.545 2.557 ( 0.325 0.590 0.336) 0.753 2.683 ( -0.847 -1.604 0.467) 1.873 2.702 ( -3.212 4.968 0.012) 5.915 2.866 ( 1.314 2.432 -1.225) 3.023 4.345 ( -0.147 -4.490 6.441) 7.853 4.661 ( 4.889 -5.169 -7.378) 10.250 5.348 ( 6.109 -1.786 -0.333) 6.374 5.746 ( 5.194 -4.097 -1.507) 6.785 5.948 ( -1.651 -1.405 -0.510) 2.227 6.119 ( 0.352 -2.284 1.550) 2.782 6.791 ( -0.875 2.948 0.184) 3.081 6.835 ( -1.195 1.564 0.069) 1.969 7.261 ( -1.980 2.313 0.025) 3.045 7.320 ( -1.790 0.487 -0.292) 1.878 7.474 ( -0.102 0.790 -0.388) 0.886 7.500 ( 0.681 -0.185 -0.312) 0.772 7.674 ( -1.923 -0.345 2.939) 3.529 7.872 ( -0.612 2.354 -2.549) 3.523 ======================= Grid point 172 (87/114) ======================= q-point: (-0.12 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 0.538 1.461 -2.937) 3.324 0.827 ( -4.073 0.435 1.278) 4.291 0.868 ( -3.932 3.762 3.887) 6.687 0.969 ( 2.003 -1.857 -1.475) 3.104 1.079 ( -0.238 -1.008 0.323) 1.085 1.198 ( -1.307 2.134 -0.722) 2.605 1.240 ( -6.510 4.432 0.164) 7.877 1.285 ( -1.999 1.219 -1.906) 3.019 1.488 ( -2.503 2.135 1.131) 3.479 1.505 ( 1.570 -1.024 -0.086) 1.877 1.555 ( 0.309 1.687 0.159) 1.722 1.701 ( -3.374 2.737 4.054) 5.942 1.942 ( -4.336 -3.361 4.330) 6.989 2.029 ( -0.985 1.154 -1.680) 2.263 2.250 ( 1.895 5.267 -2.945) 6.325 2.315 ( -0.743 4.260 0.014) 4.324 2.419 ( 0.136 0.510 -1.168) 1.281 2.495 ( 0.268 -0.079 0.718) 0.771 2.559 ( 0.191 -0.533 0.571) 0.804 2.628 ( 0.350 1.601 -0.508) 1.716 2.717 ( -1.266 -3.501 -0.458) 3.751 2.852 ( 2.469 3.689 -1.487) 4.681 4.382 ( -2.241 -2.081 5.361) 6.172 4.788 ( 4.588 -4.015 -5.952) 8.521 5.466 ( 5.952 -1.316 -2.037) 6.427 5.757 ( -3.651 0.245 2.569) 4.471 6.028 ( 3.629 -2.701 -1.569) 4.789 6.182 ( 2.035 -4.778 0.289) 5.202 6.720 ( -2.000 4.021 0.222) 4.496 6.793 ( -1.283 1.287 0.500) 1.884 7.210 ( -0.898 1.545 -0.263) 1.807 7.286 ( -1.593 0.297 0.067) 1.622 7.462 ( 0.064 0.689 -0.287) 0.749 7.511 ( 0.447 -0.004 0.008) 0.447 7.670 ( -0.779 -1.244 2.086) 2.551 7.824 ( -0.580 2.257 -1.818) 2.956 ======================= Grid point 178 (88/114) ======================= q-point: (-0.38 -0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 1.733 -0.000 6.814) 7.031 0.901 ( 2.547 -0.000 -3.759) 4.540 0.914 ( -2.810 0.000 1.468) 3.170 0.958 ( -2.016 0.000 -2.329) 3.080 1.046 ( 0.496 -0.000 0.337) 0.600 1.137 ( -0.822 0.000 -0.718) 1.092 1.363 ( -0.571 0.000 0.385) 0.688 1.397 ( 2.711 -0.000 -1.624) 3.161 1.457 ( -5.421 0.000 -2.894) 6.145 1.626 ( -6.463 0.000 3.892) 7.544 1.745 ( -5.265 0.000 1.982) 5.625 1.909 ( -3.184 0.000 -0.743) 3.270 1.978 ( -1.442 0.000 0.949) 1.726 2.042 ( 0.531 -0.000 -1.578) 1.665 2.389 ( -3.629 0.000 2.907) 4.650 2.414 ( -4.468 0.000 -0.769) 4.533 2.455 ( 0.967 -0.000 -0.024) 0.968 2.503 ( 0.638 -0.000 -1.894) 1.999 2.555 ( -1.485 0.000 0.862) 1.717 2.648 ( -2.545 0.000 -1.628) 3.021 2.812 ( -8.317 0.000 2.301) 8.630 2.894 ( 1.227 -0.000 -1.717) 2.111 4.278 ( 5.158 -0.000 7.415) 9.033 4.580 ( 4.034 -0.000 -7.435) 8.459 5.337 ( 8.990 -0.000 0.527) 9.005 5.669 ( 8.105 -0.000 -4.248) 9.151 5.934 ( -4.323 0.000 0.767) 4.391 6.090 ( 0.009 -0.000 1.798) 1.798 6.839 ( -0.388 0.000 -0.586) 0.703 6.850 ( -1.341 0.000 0.416) 1.404 7.304 ( -2.184 0.000 -0.458) 2.232 7.316 ( -2.698 0.000 0.130) 2.701 7.489 ( -0.287 0.000 -0.772) 0.823 7.493 ( 0.625 -0.000 -0.164) 0.647 7.669 ( -2.561 0.000 3.524) 4.356 7.905 ( -0.976 0.000 -2.729) 2.898 ======================= Grid point 179 (89/114) ======================= q-point: (-0.25 -0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 0.942 2.296 3.954) 4.668 0.838 ( -4.872 1.496 0.575) 5.129 0.891 ( -3.205 -1.477 -1.288) 3.756 0.954 ( -2.113 -0.990 -0.506) 2.388 1.074 ( 3.088 1.934 -1.038) 3.789 1.156 ( 3.047 -3.667 -1.267) 4.933 1.323 ( -2.729 1.721 -1.201) 3.443 1.354 ( -5.741 2.451 -2.792) 6.839 1.453 ( 3.832 -1.138 -1.756) 4.366 1.522 ( -7.958 -0.553 4.664) 9.241 1.651 ( -3.615 3.390 0.921) 5.040 1.836 ( -6.393 1.133 1.440) 6.650 1.895 ( -4.820 4.162 2.398) 6.804 2.044 ( -0.566 -0.301 -1.579) 1.704 2.314 ( -4.347 0.571 1.484) 4.629 2.365 ( -5.464 -2.974 1.456) 6.389 2.454 ( -3.207 2.988 -1.328) 4.580 2.462 ( 0.754 0.715 -1.194) 1.583 2.559 ( 0.521 -1.250 -0.591) 1.477 2.627 ( -1.503 -2.214 -0.618) 2.746 2.666 ( -8.114 0.846 3.219) 8.770 2.912 ( 2.391 0.858 -2.862) 3.826 4.380 ( 5.300 1.564 6.364) 8.428 4.668 ( 6.266 -4.017 -6.913) 10.158 5.485 ( 10.965 1.798 -1.330) 11.191 5.755 ( -0.748 -0.515 2.058) 2.250 5.929 ( 4.868 -3.246 -3.869) 7.014 6.097 ( -0.765 -1.257 2.279) 2.713 6.807 ( -1.635 1.942 -0.186) 2.546 6.822 ( -2.243 0.602 0.357) 2.350 7.250 ( -2.621 1.382 -0.193) 2.969 7.280 ( -2.961 -0.750 0.231) 3.064 7.479 ( -0.202 0.484 -0.568) 0.773 7.505 ( 0.578 -0.325 -0.383) 0.766 7.645 ( -1.853 -0.487 2.800) 3.393 7.869 ( -1.984 0.929 -1.752) 2.805 ======================= Grid point 180 (90/114) ======================= q-point: (-0.12 -0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 2.212 3.720 -1.311) 4.522 0.752 ( -4.571 -1.429 1.501) 5.019 0.863 ( -6.273 1.653 3.955) 7.597 0.887 ( -2.538 -2.220 0.611) 3.427 1.101 ( -0.487 0.844 0.612) 1.151 1.169 ( -8.311 4.022 1.385) 9.336 1.203 ( -1.409 1.733 -0.380) 2.266 1.308 ( 3.679 1.073 -2.992) 4.862 1.429 ( -5.981 -0.700 2.754) 6.622 1.531 ( 3.088 -1.420 -1.162) 3.593 1.576 ( -0.845 1.990 -0.443) 2.207 1.699 ( -2.950 2.374 2.011) 4.288 1.812 ( -6.491 -3.063 3.054) 7.801 2.016 ( -1.759 0.504 -2.163) 2.833 2.262 ( -3.508 -1.432 0.785) 3.869 2.317 ( -5.910 -0.507 1.837) 6.209 2.367 ( -2.560 -0.886 -2.792) 3.891 2.474 ( -0.324 -1.505 -0.152) 1.547 2.570 ( -0.859 1.020 0.599) 1.461 2.590 ( -2.986 -3.351 -0.061) 4.489 2.651 ( -1.214 -3.463 -0.016) 3.669 2.918 ( 1.859 2.274 -3.290) 4.411 4.421 ( 3.759 4.352 4.792) 7.486 4.810 ( 6.036 -3.543 -5.374) 8.824 5.583 ( 5.617 4.605 -1.227) 7.366 5.729 ( 0.490 -0.507 1.290) 1.470 6.043 ( 0.851 -0.425 0.709) 1.186 6.158 ( 4.655 -5.945 -1.031) 7.620 6.734 ( -2.908 3.333 -0.221) 4.428 6.778 ( -2.148 0.469 0.743) 2.321 7.202 ( -1.727 0.281 -0.358) 1.786 7.249 ( -2.485 -0.987 0.439) 2.710 7.469 ( -0.093 0.476 -0.459) 0.667 7.513 ( -0.080 -0.162 0.086) 0.200 7.644 ( -0.622 -1.421 1.564) 2.203 7.820 ( -2.077 0.752 -1.178) 2.503 ======================= Grid point 187 (91/114) ======================= q-point: (-0.25 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( -3.096 0.000 5.804) 6.579 0.780 ( -4.448 0.000 -0.178) 4.452 0.793 ( -4.700 0.000 2.066) 5.135 0.931 ( -2.188 0.000 -2.277) 3.157 1.136 ( 2.204 -0.000 0.490) 2.258 1.174 ( 2.594 -0.000 -3.236) 4.147 1.280 ( -3.518 0.000 -2.921) 4.573 1.322 ( 1.751 -0.000 -3.654) 4.052 1.371 ( -11.236 0.000 6.643) 13.053 1.502 ( 3.652 -0.000 -0.945) 3.773 1.627 ( -2.736 0.000 1.305) 3.031 1.728 ( -7.344 0.000 -1.802) 7.562 1.883 ( -3.736 0.000 1.847) 4.167 2.009 ( -4.745 0.000 -0.772) 4.807 2.169 ( -11.502 0.000 8.292) 14.179 2.266 ( -5.596 0.000 0.022) 5.596 2.418 ( -2.967 0.000 0.281) 2.980 2.439 ( -4.764 0.000 -4.903) 6.836 2.552 ( -5.463 0.000 2.611) 6.054 2.558 ( 1.129 -0.000 -0.035) 1.129 2.599 ( -0.992 0.000 0.806) 1.278 2.948 ( 2.544 -0.000 -4.691) 5.336 4.531 ( 7.776 -0.000 6.433) 10.092 4.715 ( 6.746 -0.000 -7.732) 10.261 5.687 ( 12.541 -0.000 -1.423) 12.622 5.716 ( -3.906 0.000 2.833) 4.826 6.006 ( 9.221 -0.000 -4.570) 10.291 6.071 ( -2.455 0.000 3.051) 3.916 6.781 ( -2.954 0.000 0.911) 3.091 6.792 ( -2.751 0.000 -0.697) 2.838 7.210 ( -4.133 0.000 1.390) 4.360 7.229 ( -2.204 0.000 -0.884) 2.374 7.477 ( -0.252 0.000 -0.542) 0.598 7.508 ( 0.164 -0.000 -0.200) 0.259 7.624 ( -1.000 0.000 1.598) 1.885 7.831 ( -3.167 0.000 -0.863) 3.283 ======================= Grid point 188 (92/114) ======================= q-point: (-0.12 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -3.862 -2.213 5.823) 7.330 0.734 ( -1.734 0.220 -0.694) 1.881 0.761 ( -1.064 -1.506 2.165) 2.844 0.877 ( -2.146 0.962 -0.450) 2.395 1.073 ( -9.588 7.542 2.200) 12.396 1.119 ( -5.109 2.158 2.275) 5.994 1.196 ( -1.350 0.864 0.612) 1.716 1.312 ( -2.851 -4.985 0.757) 5.792 1.418 ( 8.163 1.222 -4.656) 9.476 1.548 ( 0.580 -0.483 -1.114) 1.345 1.586 ( -0.126 1.143 0.163) 1.162 1.628 ( -5.429 -1.726 0.354) 5.707 1.738 ( -7.206 3.931 4.364) 9.296 1.948 ( -6.409 -6.028 -0.261) 8.802 2.089 ( -6.620 -3.547 4.308) 8.658 2.210 ( -4.784 -3.594 0.927) 6.055 2.306 ( -5.793 1.900 -3.105) 6.842 2.424 ( -2.959 -4.752 -1.672) 5.843 2.486 ( -3.806 0.072 2.946) 4.814 2.575 ( 0.070 -0.544 -1.003) 1.143 2.599 ( -0.803 -1.590 0.732) 1.926 2.957 ( 1.346 1.414 -5.902) 6.217 4.600 ( 6.161 6.701 4.248) 10.045 4.838 ( 5.901 -3.820 -5.476) 8.910 5.663 ( -0.774 2.258 0.998) 2.587 5.835 ( 8.741 3.187 -0.392) 9.312 6.033 ( -2.045 0.421 2.140) 2.990 6.177 ( 7.999 -4.830 -2.359) 9.637 6.713 ( -4.401 2.262 0.123) 4.950 6.748 ( -2.396 -0.393 0.247) 2.440 7.158 ( -3.308 -0.940 1.383) 3.706 7.201 ( -1.763 -0.807 -0.668) 2.051 7.470 ( -0.217 0.264 -0.502) 0.607 7.504 ( -0.969 -0.116 0.592) 1.142 7.627 ( 0.404 -0.869 -0.153) 0.971 7.777 ( -3.388 -0.275 -0.394) 3.422 ======================= Grid point 196 (93/114) ======================= q-point: (-0.12 -0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( -1.553 0.000 9.528) 9.654 0.711 ( 0.680 -0.000 -1.799) 1.923 0.769 ( 1.065 -0.000 1.272) 1.659 0.833 ( -3.281 0.000 0.715) 3.358 0.996 ( -9.793 0.000 4.918) 10.959 1.051 ( -4.856 0.000 0.123) 4.858 1.191 ( -2.436 0.000 -1.239) 2.733 1.255 ( 1.870 -0.000 1.282) 2.267 1.471 ( -6.163 0.000 -2.518) 6.657 1.529 ( -17.490 0.000 7.808) 19.154 1.580 ( 9.557 -0.000 -5.009) 10.790 1.608 ( 1.338 -0.000 1.098) 1.731 1.628 ( 1.334 -0.000 4.040) 4.254 1.798 ( -2.525 0.000 1.513) 2.944 2.064 ( 0.314 -0.000 -0.030) 0.315 2.091 ( -5.541 0.000 -0.162) 5.544 2.207 ( -8.735 0.000 -3.168) 9.292 2.313 ( -4.674 0.000 1.499) 4.909 2.449 ( -2.797 0.000 2.118) 3.508 2.566 ( 0.384 -0.000 -1.222) 1.281 2.583 ( -0.675 0.000 0.921) 1.142 2.961 ( 0.106 -0.000 -7.863) 7.864 4.739 ( 2.341 -0.000 6.575) 6.979 4.885 ( 6.467 -0.000 -7.442) 9.859 5.693 ( 3.464 -0.000 -1.049) 3.620 5.895 ( -5.208 0.000 5.192) 7.354 6.099 ( 9.466 -0.000 -2.341) 9.751 6.253 ( 6.360 -0.000 -1.314) 6.495 6.665 ( -4.588 0.000 -0.430) 4.608 6.690 ( -3.608 0.000 0.721) 3.680 7.105 ( -2.752 0.000 2.083) 3.451 7.169 ( -1.270 0.000 -0.893) 1.552 7.467 ( -0.295 0.000 -0.398) 0.496 7.485 ( -1.567 0.000 1.125) 1.929 7.634 ( 1.428 -0.000 -1.848) 2.336 7.717 ( -3.715 0.000 0.101) 3.716 ======================= Grid point 197 (94/114) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 2.370 -0.000 -3.308) 4.069 0.743 ( -2.370 0.000 3.308) 4.069 0.785 ( 2.505 -0.000 -4.586) 5.226 0.785 ( -2.505 0.000 4.586) 5.226 0.964 ( -0.861 0.000 -0.475) 0.984 0.964 ( 0.861 -0.000 0.475) 0.984 1.206 ( -1.508 0.000 -3.640) 3.939 1.206 ( 1.508 -0.000 3.640) 3.939 1.326 ( 5.679 -0.000 -5.319) 7.781 1.326 ( -5.679 0.000 5.319) 7.781 1.692 ( 0.350 -0.000 -3.128) 3.147 1.692 ( -0.350 0.000 3.128) 3.147 1.738 ( 5.747 -0.000 -2.667) 6.336 1.738 ( -5.747 0.000 2.667) 6.336 1.972 ( 1.705 -0.000 -0.895) 1.925 1.972 ( -1.705 0.000 0.895) 1.925 2.210 ( -4.615 0.000 1.219) 4.773 2.210 ( 4.615 -0.000 -1.219) 4.773 2.509 ( 2.328 -0.000 -6.318) 6.733 2.509 ( -2.328 0.000 6.318) 6.733 2.682 ( -2.054 0.000 -7.382) 7.663 2.682 ( 2.054 -0.000 7.382) 7.663 4.875 ( 4.504 -0.000 -6.997) 8.321 4.875 ( -4.504 0.000 6.997) 8.321 5.805 ( 7.646 -0.000 -4.348) 8.795 5.805 ( -7.646 0.000 4.348) 8.795 6.305 ( 5.527 -0.000 -2.107) 5.915 6.305 ( -5.527 0.000 2.107) 5.915 6.593 ( 3.016 -0.000 -1.515) 3.375 6.593 ( -3.016 0.000 1.515) 3.375 7.118 ( 0.213 -0.000 -1.883) 1.895 7.118 ( -0.213 0.000 1.883) 1.895 7.462 ( -0.728 0.000 0.165) 0.747 7.462 ( 0.728 -0.000 -0.165) 0.747 7.638 ( 2.003 -0.000 -1.013) 2.245 7.638 ( -2.003 0.000 1.013) 2.245 ======================= Grid point 199 (95/114) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( -4.714 0.005 4.576) 6.570 0.744 ( -1.462 -2.727 1.186) 3.314 0.803 ( 0.751 -0.906 2.236) 2.527 0.847 ( 2.063 -2.957 -2.003) 4.124 0.954 ( 3.277 2.841 -5.940) 7.355 1.008 ( 4.529 -0.826 -2.587) 5.281 1.192 ( -0.497 -0.769 -1.494) 1.752 1.277 ( -0.170 -4.338 3.458) 5.550 1.299 ( 3.733 1.122 3.037) 4.941 1.456 ( 8.623 -0.629 -2.882) 9.113 1.649 ( -2.576 1.745 -0.232) 3.120 1.662 ( -2.072 1.479 1.894) 3.173 1.677 ( -4.895 -3.860 1.382) 6.385 1.832 ( 3.459 -4.062 -1.877) 5.656 1.999 ( 3.072 -2.036 -0.341) 3.701 2.045 ( 4.936 -2.457 -0.561) 5.542 2.187 ( -0.569 -2.653 -1.453) 3.078 2.313 ( 5.123 -3.886 -1.490) 6.601 2.503 ( -0.795 -0.429 5.368) 5.443 2.539 ( 2.520 -1.306 -7.618) 8.129 2.637 ( -1.234 0.391 -4.093) 4.293 2.734 ( 2.396 0.288 7.405) 7.788 4.784 ( -6.145 3.754 5.054) 8.798 4.898 ( 2.087 1.395 -5.123) 5.705 5.708 ( -4.836 1.405 2.504) 5.625 5.906 ( 7.709 1.690 -5.269) 9.489 6.152 ( -9.647 4.248 2.915) 10.937 6.323 ( -0.932 0.350 -0.282) 1.035 6.595 ( 1.086 -1.044 0.500) 1.587 6.667 ( 3.346 -2.124 -0.358) 3.979 7.131 ( 0.516 -1.149 0.093) 1.263 7.142 ( 1.351 -1.966 -0.487) 2.434 7.453 ( -0.461 0.187 0.701) 0.860 7.475 ( 0.934 -0.126 0.177) 0.959 7.629 ( -0.539 -1.410 0.183) 1.520 7.679 ( 2.594 -0.783 -0.469) 2.750 ======================= Grid point 200 (96/114) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 0.496 2.264 0.040) 2.319 0.773 ( -2.258 -3.861 1.198) 4.630 0.829 ( 1.281 -1.799 0.543) 2.274 0.892 ( 0.940 -1.218 -0.969) 1.818 0.981 ( 4.719 -0.030 -7.385) 8.764 1.097 ( 6.272 -0.472 -3.817) 7.357 1.175 ( -1.914 0.717 0.548) 2.116 1.299 ( 1.141 -0.018 1.598) 1.964 1.401 ( 0.458 -2.489 1.787) 3.099 1.519 ( 1.670 0.304 -0.257) 1.716 1.595 ( -1.644 1.808 0.037) 2.444 1.663 ( -1.088 -8.865 2.281) 9.218 1.709 ( 3.469 0.072 -1.093) 3.638 1.923 ( 1.546 -3.030 1.150) 3.591 2.112 ( 4.742 -3.627 -0.839) 6.029 2.165 ( 5.811 -3.841 0.323) 6.973 2.247 ( 2.641 -3.300 -1.609) 4.522 2.433 ( 2.493 -4.651 -0.404) 5.293 2.513 ( 0.357 0.782 3.993) 4.084 2.567 ( 1.618 -0.860 -5.853) 6.133 2.638 ( 0.937 -2.608 -1.640) 3.220 2.785 ( 2.556 0.372 4.940) 5.575 4.629 ( -5.912 5.609 1.386) 8.267 4.879 ( -0.625 1.754 -2.026) 2.752 5.626 ( -1.347 4.749 0.462) 4.958 5.893 ( -5.422 3.712 -0.177) 6.573 6.031 ( 1.812 1.378 -1.398) 2.672 6.292 ( -3.352 -1.046 0.699) 3.581 6.634 ( 1.982 -0.547 0.209) 2.067 6.728 ( 1.816 -1.277 0.127) 2.224 7.158 ( 0.438 -1.378 0.659) 1.589 7.200 ( 1.966 -2.592 -1.104) 3.436 7.448 ( -0.070 0.078 0.821) 0.828 7.494 ( 0.870 -0.322 0.283) 0.970 7.656 ( 0.701 -2.270 -1.092) 2.615 7.727 ( 2.133 -0.594 0.695) 2.320 ======================= Grid point 201 (97/114) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -1.072 4.747 -0.685) 4.915 0.800 ( -0.715 -3.714 -0.046) 3.783 0.899 ( 3.414 1.407 -3.758) 5.268 0.924 ( 2.896 -3.478 0.271) 4.534 1.037 ( 3.886 -0.094 -3.983) 5.565 1.129 ( -2.366 1.234 1.697) 3.162 1.169 ( 0.034 -2.324 -0.602) 2.401 1.276 ( -1.142 2.643 0.170) 2.884 1.434 ( 1.884 -1.599 -1.239) 2.764 1.533 ( 1.277 0.768 0.234) 1.509 1.557 ( -2.121 -0.232 1.439) 2.574 1.715 ( -1.788 -1.482 0.796) 2.455 1.870 ( 6.756 -8.464 -2.891) 11.209 1.976 ( 1.678 -2.261 -1.064) 3.010 2.171 ( 0.332 1.712 4.170) 4.520 2.296 ( 2.402 -2.054 -0.831) 3.268 2.322 ( 2.797 -2.847 0.881) 4.087 2.505 ( 0.444 -2.172 -0.511) 2.275 2.525 ( 2.198 -0.144 0.905) 2.382 2.602 ( 2.068 -1.168 -0.668) 2.468 2.698 ( 0.542 -3.963 -0.964) 4.114 2.819 ( 1.580 1.209 2.470) 3.171 4.492 ( -3.078 3.445 -1.310) 4.802 4.823 ( -2.472 2.215 0.269) 3.330 5.539 ( 0.028 5.710 -0.414) 5.725 5.782 ( -4.954 -0.465 1.214) 5.122 6.052 ( 2.828 1.621 -2.009) 3.829 6.261 ( -2.613 -1.121 0.689) 2.926 6.661 ( 0.824 -0.019 0.491) 0.959 6.765 ( 1.175 -0.780 -0.196) 1.424 7.181 ( 0.241 -0.897 0.545) 1.076 7.253 ( 1.273 -1.615 -0.755) 2.191 7.451 ( 0.151 -0.081 0.471) 0.501 7.509 ( 0.496 -0.251 0.199) 0.591 7.696 ( 0.880 -1.907 -1.492) 2.577 7.759 ( 1.062 0.005 1.246) 1.637 ======================= Grid point 202 (98/114) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( -0.000 0.000 0.000) 0.000 0.824 ( -0.000 0.000 0.000) 0.000 0.902 ( -0.000 0.000 0.000) 0.000 1.004 ( -0.000 -0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.091 ( -0.000 0.000 0.000) 0.000 1.150 ( -0.000 0.000 0.000) 0.000 1.258 ( -0.000 0.000 0.000) 0.000 1.467 ( -0.000 0.000 0.000) 0.000 1.534 ( -0.000 0.000 0.000) 0.000 1.546 ( -0.000 0.000 0.000) 0.000 1.708 ( -0.000 0.000 0.000) 0.000 1.965 ( -0.000 0.000 0.000) 0.000 2.091 ( 0.000 -0.000 -0.000) 0.000 2.096 ( -0.000 0.000 0.000) 0.000 2.319 ( -0.000 0.000 0.000) 0.000 2.370 ( -0.000 0.000 0.000) 0.000 2.519 ( -0.000 0.000 0.000) 0.000 2.555 ( -0.000 0.000 0.000) 0.000 2.633 ( -0.000 0.000 0.000) 0.000 2.736 ( -0.000 0.000 0.000) 0.000 2.817 ( -0.000 0.000 0.000) 0.000 4.445 ( -0.000 0.000 0.000) 0.000 4.780 ( -0.000 0.000 0.000) 0.000 5.497 ( -0.000 0.000 0.000) 0.000 5.752 ( -0.000 0.000 0.000) 0.000 6.060 ( -0.000 0.000 0.000) 0.000 6.249 ( -0.000 0.000 0.000) 0.000 6.667 ( -0.000 0.000 0.000) 0.000 6.780 ( -0.000 0.000 0.000) 0.000 7.190 ( -0.000 0.000 0.000) 0.000 7.274 ( -0.000 0.000 0.000) 0.000 7.454 ( -0.000 0.000 0.000) 0.000 7.515 ( -0.000 0.000 0.000) 0.000 7.716 ( -0.000 0.000 0.000) 0.000 7.768 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 208 (99/114) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 0.559 -0.000 3.100) 3.150 0.727 ( 1.714 -0.000 -0.110) 1.718 0.797 ( -0.015 0.000 -0.324) 0.324 0.853 ( 1.677 -0.000 -1.183) 2.052 1.044 ( 4.862 -0.000 -1.336) 5.043 1.094 ( 7.180 -0.000 -3.096) 7.819 1.190 ( 0.447 -0.000 -0.477) 0.654 1.261 ( 2.295 -0.000 0.952) 2.485 1.399 ( 6.128 -0.000 4.077) 7.360 1.467 ( -9.630 0.000 4.140) 10.482 1.568 ( 0.022 -0.000 2.749) 2.749 1.623 ( -3.082 0.000 -0.504) 3.123 1.759 ( 11.187 -0.000 -5.236) 12.352 1.848 ( 3.058 -0.000 -3.004) 4.287 2.065 ( 6.202 -0.000 -0.558) 6.227 2.105 ( 5.702 -0.000 -1.727) 5.958 2.197 ( 4.081 -0.000 -1.228) 4.262 2.338 ( 2.937 -0.000 -1.014) 3.108 2.524 ( 1.434 -0.000 3.085) 3.402 2.550 ( 2.627 -0.000 -7.089) 7.561 2.619 ( -0.280 0.000 -2.939) 2.953 2.785 ( 1.458 -0.000 8.112) 8.241 4.730 ( -6.728 0.000 7.040) 9.738 4.883 ( -2.338 0.000 -6.954) 7.336 5.682 ( -0.140 0.000 0.153) 0.208 5.994 ( -2.922 0.000 -2.548) 3.877 6.053 ( -2.120 0.000 0.444) 2.166 6.219 ( -8.710 0.000 1.835) 8.901 6.656 ( 4.564 -0.000 0.456) 4.587 6.703 ( 3.226 -0.000 -0.400) 3.251 7.147 ( 1.432 -0.000 1.340) 1.961 7.152 ( 2.721 -0.000 -2.240) 3.524 7.453 ( -0.059 0.000 0.810) 0.812 7.486 ( 0.376 -0.000 1.133) 1.194 7.622 ( 1.058 -0.000 -0.864) 1.366 7.720 ( 3.145 -0.000 -0.188) 3.151 ======================= Grid point 209 (100/114) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 5.029 -0.669 -0.895) 5.151 0.747 ( 0.069 4.073 0.630) 4.122 0.810 ( 2.516 -3.013 -2.189) 4.495 0.895 ( 2.133 -1.982 -0.991) 3.076 1.103 ( 6.203 2.516 -2.435) 7.123 1.142 ( 0.192 0.416 0.437) 0.633 1.190 ( 1.076 1.981 1.095) 2.506 1.315 ( -6.006 0.864 2.601) 6.602 1.368 ( 4.704 -2.452 -0.512) 5.330 1.513 ( 2.398 -1.540 1.290) 3.128 1.574 ( -1.453 0.451 0.425) 1.579 1.621 ( 4.913 -4.284 1.564) 6.704 1.829 ( 5.344 5.030 -4.014) 8.365 1.942 ( 4.329 -1.661 0.068) 4.637 2.169 ( 7.044 -0.787 -1.985) 7.361 2.223 ( 6.151 -2.639 0.322) 6.701 2.273 ( 5.128 -0.526 -1.440) 5.352 2.407 ( 2.513 -3.392 -0.046) 4.221 2.541 ( 0.309 0.375 2.075) 2.131 2.587 ( 3.041 -1.251 -4.811) 5.827 2.619 ( 1.226 -0.263 -2.245) 2.572 2.823 ( 0.739 -0.433 6.053) 6.114 4.610 ( -6.300 4.238 4.091) 8.625 4.820 ( -5.141 -1.869 -4.595) 7.144 5.689 ( 2.326 3.259 -1.369) 4.231 5.806 ( -10.529 2.943 2.090) 11.131 6.078 ( -1.738 0.228 -0.687) 1.883 6.142 ( -4.457 -5.332 -0.229) 6.953 6.708 ( 3.776 1.949 0.548) 4.284 6.752 ( 2.576 -0.325 -0.080) 2.598 7.172 ( 2.024 0.340 0.374) 2.086 7.208 ( 3.073 -1.525 -1.472) 3.732 7.454 ( 0.150 0.208 0.910) 0.946 7.496 ( 0.035 -0.554 1.117) 1.248 7.652 ( 2.189 -0.958 -2.211) 3.255 7.765 ( 2.590 0.215 0.741) 2.703 ======================= Grid point 210 (101/114) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( -2.026 6.893 1.899) 7.432 0.798 ( 4.503 -1.021 -2.394) 5.201 0.904 ( 1.595 -3.797 0.140) 4.121 0.946 ( 2.834 0.061 -2.680) 3.901 1.100 ( -3.031 0.403 0.496) 3.098 1.165 ( 4.155 1.576 1.426) 4.667 1.173 ( 1.697 4.128 1.681) 4.769 1.247 ( -2.174 -0.329 1.389) 2.600 1.445 ( 0.825 -0.467 2.419) 2.598 1.538 ( 1.909 -0.014 -2.459) 3.113 1.569 ( 1.273 0.927 0.491) 1.650 1.781 ( 7.941 2.548 -4.756) 9.600 1.871 ( 5.769 -4.747 -2.403) 7.848 1.996 ( 2.460 -0.002 -0.767) 2.577 2.227 ( 0.659 3.001 4.640) 5.565 2.317 ( 3.020 -0.096 -0.397) 3.047 2.356 ( 4.259 -0.657 -0.281) 4.318 2.485 ( 1.932 -2.835 -1.361) 3.690 2.550 ( 0.547 -0.088 1.122) 1.252 2.640 ( 1.163 -2.175 -0.700) 2.564 2.657 ( 3.645 -0.484 -2.590) 4.497 2.845 ( -0.127 0.156 3.151) 3.157 4.482 ( -3.618 2.910 0.685) 4.693 4.754 ( -5.688 -2.302 -1.688) 6.364 5.554 ( -7.764 4.107 1.280) 8.876 5.761 ( 2.950 0.554 -1.575) 3.389 6.021 ( -7.323 -3.698 2.405) 8.549 6.172 ( -0.355 -3.254 -1.928) 3.799 6.725 ( 2.781 2.927 0.546) 4.074 6.787 ( 1.955 0.406 -0.068) 1.998 7.198 ( 2.025 0.663 -0.007) 2.131 7.264 ( 2.318 -0.705 -0.902) 2.585 7.457 ( 0.209 0.165 0.623) 0.678 7.505 ( -0.257 -0.644 0.688) 0.977 7.694 ( 2.214 -0.925 -2.891) 3.757 7.791 ( 1.391 1.052 1.486) 2.291 ======================= Grid point 211 (102/114) ======================= q-point: (-0.50 0.12 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 0.116 3.322 2.884) 4.401 0.859 ( 3.366 0.414 -1.585) 3.743 0.905 ( -4.412 0.500 4.205) 6.116 0.958 ( 1.288 1.629 -3.439) 4.018 1.103 ( 1.842 -2.210 -1.235) 3.131 1.143 ( 2.709 5.790 3.633) 7.353 1.180 ( -5.215 -2.389 5.333) 7.832 1.247 ( 4.345 3.151 0.050) 5.367 1.448 ( -0.710 -0.463 1.517) 1.738 1.552 ( 1.521 1.891 -1.052) 2.645 1.576 ( 1.580 1.410 -0.787) 2.259 1.812 ( 6.223 5.242 -5.466) 9.802 1.982 ( 1.149 0.638 0.514) 1.411 2.067 ( 3.198 -4.959 -5.020) 7.747 2.150 ( -1.456 7.273 5.287) 9.109 2.331 ( 0.979 1.655 -1.170) 2.251 2.396 ( 1.052 1.588 1.317) 2.315 2.518 ( -0.159 -0.155 -1.517) 1.533 2.553 ( -0.206 0.569 0.395) 0.723 2.654 ( 0.950 2.006 -1.921) 2.936 2.721 ( 1.477 -2.749 -0.813) 3.225 2.819 ( -1.779 2.254 1.423) 3.205 4.439 ( -0.591 -0.602 1.887) 2.067 4.723 ( -2.970 -4.504 -1.654) 5.643 5.438 ( -4.600 -1.405 0.496) 4.835 5.798 ( 2.495 0.177 -1.059) 2.716 5.980 ( -5.284 -3.947 2.439) 7.032 6.203 ( -0.788 -3.387 -1.361) 3.734 6.723 ( 2.375 3.312 -0.067) 4.077 6.796 ( 0.667 1.408 0.278) 1.582 7.213 ( 1.788 1.421 -0.561) 2.352 7.288 ( 0.970 0.837 -0.083) 1.284 7.457 ( 0.056 0.281 0.209) 0.354 7.507 ( -0.632 -0.379 0.370) 0.825 7.723 ( 1.411 0.079 -2.475) 2.850 7.787 ( 0.189 1.855 1.355) 2.305 ======================= Grid point 212 (103/114) ======================= q-point: (-0.38 0.12 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 2.705 -1.103 2.638) 3.936 0.842 ( -2.044 1.688 3.408) 4.318 0.883 ( 3.183 2.923 -0.637) 4.368 0.926 ( -1.574 1.218 -1.595) 2.550 1.098 ( -4.756 3.159 6.271) 8.481 1.121 ( -1.205 2.283 3.831) 4.619 1.168 ( 4.267 0.098 -1.468) 4.514 1.278 ( 2.285 0.973 1.867) 3.107 1.457 ( 0.704 -0.210 0.476) 0.876 1.536 ( 1.055 2.528 -1.137) 2.966 1.568 ( -0.110 1.096 -0.341) 1.153 1.771 ( -3.254 5.039 -1.846) 6.276 1.939 ( 0.899 6.713 -0.129) 6.775 2.024 ( 0.576 5.603 0.458) 5.651 2.157 ( 1.595 0.284 -3.590) 3.939 2.303 ( -1.179 3.579 -0.246) 3.776 2.347 ( -0.659 4.837 -0.889) 4.962 2.484 ( -2.488 0.585 -1.291) 2.863 2.532 ( -0.409 1.720 1.764) 2.498 2.625 ( 1.412 3.419 -2.737) 4.602 2.735 ( -1.928 1.238 1.671) 2.836 2.760 ( -2.539 0.792 -1.153) 2.898 4.491 ( 2.650 -4.081 2.991) 5.712 4.764 ( -1.914 -6.400 -1.501) 6.846 5.461 ( 1.148 -5.938 -1.072) 6.142 5.821 ( -2.482 -3.274 1.857) 4.509 5.984 ( 0.796 -1.653 0.248) 1.851 6.230 ( -1.813 -3.849 -0.597) 4.296 6.709 ( 2.029 3.694 -0.489) 4.243 6.773 ( -0.486 2.115 0.364) 2.200 7.211 ( 1.415 2.311 -1.050) 2.906 7.271 ( -0.380 2.388 0.695) 2.516 7.453 ( 0.081 0.372 -0.195) 0.428 7.497 ( -1.045 -0.034 0.275) 1.081 7.720 ( 0.372 1.801 -0.487) 1.902 7.758 ( -0.559 1.972 -0.201) 2.059 ======================= Grid point 213 (104/114) ======================= q-point: (-0.25 0.12 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 4.869 -1.606 -0.138) 5.129 0.815 ( 0.558 2.175 0.565) 2.315 0.843 ( -2.443 1.824 -2.720) 4.085 0.923 ( 0.686 1.373 5.338) 5.555 0.974 ( -3.772 4.451 2.992) 6.557 1.072 ( -1.270 4.400 3.574) 5.809 1.222 ( 4.023 1.248 -0.427) 4.234 1.290 ( 0.295 0.845 0.775) 1.184 1.442 ( -0.483 4.998 -0.715) 5.072 1.498 ( -2.125 3.635 -0.269) 4.219 1.568 ( -0.518 -2.671 0.286) 2.736 1.610 ( -5.901 0.662 -0.150) 5.940 1.887 ( 5.779 8.498 -2.945) 10.690 1.971 ( 0.550 4.971 -1.638) 5.263 2.113 ( -1.854 4.172 -0.443) 4.587 2.161 ( -4.643 7.292 1.001) 8.703 2.296 ( 1.955 4.730 -0.544) 5.147 2.416 ( -4.588 2.341 0.070) 5.151 2.533 ( 2.811 1.106 -2.036) 3.643 2.597 ( 0.346 3.073 2.573) 4.023 2.661 ( -2.045 3.070 2.455) 4.431 2.714 ( -3.265 -0.998 -3.319) 4.761 4.636 ( 5.606 -6.332 0.466) 8.469 4.800 ( -4.069 -5.796 0.441) 7.096 5.603 ( 5.846 -6.406 -2.788) 9.110 5.813 ( -7.105 -5.129 4.371) 9.793 6.061 ( 6.580 -1.884 -1.912) 7.107 6.241 ( -4.151 -4.258 0.556) 5.973 6.683 ( 1.747 4.229 -0.146) 4.578 6.730 ( -1.191 2.481 -0.164) 2.757 7.191 ( 1.004 2.928 -1.128) 3.295 7.220 ( -1.204 3.356 1.098) 3.731 7.452 ( 0.515 0.217 -0.568) 0.797 7.479 ( -1.252 0.138 0.373) 1.313 7.691 ( 0.221 2.740 0.862) 2.880 7.717 ( -1.075 1.980 -1.087) 2.501 ======================= Grid point 214 (105/114) ======================= q-point: (-0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -5.221 -0.033 0.669) 5.264 0.761 ( 5.221 -0.033 -0.669) 5.264 0.820 ( 5.082 2.672 -6.807) 8.905 0.820 ( -5.082 2.672 6.807) 8.905 0.982 ( 0.050 2.703 -0.975) 2.874 0.982 ( -0.050 2.703 0.975) 2.874 1.249 ( -2.810 2.420 -1.790) 4.118 1.249 ( 2.810 2.420 1.790) 4.118 1.375 ( 4.833 4.034 -2.720) 6.858 1.375 ( -4.833 4.034 2.720) 6.858 1.618 ( 0.325 -4.131 -2.248) 4.714 1.618 ( -0.325 -4.131 2.248) 4.714 1.856 ( 1.713 7.410 -2.530) 8.016 1.856 ( -1.713 7.410 2.530) 8.016 2.036 ( -1.586 4.408 -0.577) 4.720 2.036 ( 1.586 4.408 0.577) 4.720 2.287 ( -3.337 4.374 -0.933) 5.580 2.287 ( 3.337 4.374 0.933) 5.580 2.542 ( 3.148 2.501 -7.597) 8.595 2.542 ( -3.148 2.501 7.597) 8.595 2.670 ( -1.707 -0.724 -5.780) 6.070 2.670 ( 1.707 -0.724 5.780) 6.070 4.803 ( 1.748 -5.041 -6.701) 8.565 4.803 ( -1.748 -5.041 6.701) 8.565 5.766 ( 7.376 -3.405 -4.228) 9.158 5.766 ( -7.376 -3.405 4.228) 9.158 6.216 ( -2.565 -4.606 -0.519) 5.297 6.216 ( 2.565 -4.606 0.519) 5.297 6.660 ( -1.114 3.626 -1.076) 3.943 6.660 ( 1.114 3.626 1.076) 3.943 7.161 ( 0.538 2.908 -2.000) 3.570 7.161 ( -0.538 2.908 2.000) 3.570 7.461 ( 1.000 0.011 -0.568) 1.150 7.461 ( -1.000 0.011 0.568) 1.150 7.669 ( -1.233 2.085 -0.276) 2.438 7.669 ( 1.233 2.085 0.276) 2.438 ======================= Grid point 218 (106/114) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 5.099 -0.000 -1.458) 5.303 0.810 ( 1.262 -0.000 -2.285) 2.610 0.832 ( 3.695 -0.000 -1.921) 4.165 0.889 ( 0.201 -0.000 2.022) 2.032 1.134 ( -0.982 0.000 0.390) 1.057 1.150 ( -2.568 0.000 -1.780) 3.125 1.238 ( 3.151 -0.000 1.161) 3.357 1.271 ( 2.825 -0.000 0.994) 2.995 1.441 ( 1.246 -0.000 1.372) 1.853 1.534 ( 4.314 -0.000 -4.701) 6.381 1.615 ( 2.832 -0.000 2.387) 3.704 1.679 ( 8.314 -0.000 2.161) 8.590 1.926 ( 3.217 -0.000 -1.892) 3.731 1.995 ( 3.033 -0.000 0.401) 3.060 2.262 ( 4.101 -0.000 0.865) 4.191 2.300 ( 7.409 -0.000 -3.371) 8.139 2.360 ( 5.086 -0.000 1.622) 5.339 2.432 ( 3.433 -0.000 -1.070) 3.596 2.541 ( -0.632 0.000 1.346) 1.487 2.581 ( 0.125 -0.000 0.090) 0.154 2.685 ( 7.291 -0.000 -7.082) 10.164 2.834 ( -0.656 0.000 5.930) 5.966 4.559 ( -6.449 0.000 6.966) 9.493 4.687 ( -6.652 0.000 -8.198) 10.558 5.651 ( -11.974 0.000 1.874) 12.120 5.771 ( 4.015 -0.000 -2.197) 4.577 5.918 ( -9.997 0.000 3.642) 10.640 6.136 ( 1.489 -0.000 -3.000) 3.349 6.771 ( 2.376 -0.000 1.189) 2.657 6.792 ( 2.782 -0.000 -0.210) 2.790 7.217 ( 2.759 -0.000 0.319) 2.777 7.245 ( 3.513 -0.000 -1.804) 3.949 7.461 ( 0.174 -0.000 0.956) 0.972 7.493 ( -0.141 0.000 0.942) 0.952 7.681 ( 3.078 -0.000 -3.417) 4.599 7.807 ( 1.974 -0.000 1.436) 2.441 ======================= Grid point 219 (107/114) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( -0.833 7.496 0.625) 7.568 0.862 ( 3.502 -0.323 -0.981) 3.651 0.883 ( 0.898 -1.202 -0.591) 1.612 0.943 ( 0.415 -3.986 0.926) 4.113 1.083 ( -1.079 1.908 -2.203) 3.107 1.139 ( -1.091 -1.181 -0.170) 1.617 1.289 ( 4.789 3.479 1.818) 6.193 1.323 ( 4.854 1.742 -0.084) 5.158 1.422 ( -2.553 -0.913 1.183) 2.958 1.602 ( 4.347 1.803 -1.887) 5.070 1.646 ( 4.811 3.311 1.084) 5.940 1.863 ( 7.377 -6.350 -1.499) 9.848 1.947 ( 3.771 3.486 -2.221) 5.595 2.019 ( 0.113 -0.113 0.472) 0.498 2.295 ( 1.851 3.075 3.449) 4.978 2.374 ( 2.941 0.971 0.131) 3.100 2.426 ( 3.765 0.850 0.034) 3.860 2.479 ( 1.259 -1.692 -1.435) 2.551 2.556 ( 1.520 -0.536 -0.338) 1.647 2.606 ( 0.932 -2.336 0.966) 2.694 2.761 ( 6.114 3.151 -4.217) 8.068 2.846 ( 0.048 -0.607 2.772) 2.838 4.461 ( -4.323 2.146 3.305) 5.849 4.600 ( -6.463 -4.202 -4.886) 9.126 5.464 ( -8.885 2.432 0.526) 9.227 5.747 ( -8.808 -3.672 2.850) 9.960 5.894 ( 3.035 -1.170 -0.661) 3.320 6.144 ( -0.149 -0.952 -2.050) 2.265 6.792 ( 1.546 1.523 1.003) 2.390 6.826 ( 1.868 0.586 0.076) 1.959 7.252 ( 2.914 1.238 -0.383) 3.189 7.294 ( 2.557 -0.313 -0.957) 2.748 7.464 ( 0.180 0.202 0.813) 0.857 7.495 ( -0.172 -0.333 0.383) 0.536 7.721 ( 3.068 -0.064 -4.108) 5.127 7.827 ( 0.762 0.872 2.191) 2.479 ======================= Grid point 220 (108/114) ======================= q-point: (-0.50 0.25 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 1.560 5.271 1.480) 5.693 0.877 ( -1.973 -0.437 1.514) 2.525 0.918 ( 3.581 0.421 -0.590) 3.653 0.961 ( -1.692 0.220 -0.710) 1.848 1.063 ( -0.481 -0.485 -0.042) 0.684 1.135 ( -0.771 -0.404 0.294) 0.919 1.300 ( 4.160 4.901 1.524) 6.607 1.365 ( 4.422 3.299 1.078) 5.621 1.417 ( -0.204 -1.316 0.688) 1.499 1.599 ( 1.311 3.674 -0.239) 3.909 1.674 ( 4.152 4.266 0.365) 5.964 1.919 ( -0.735 4.912 -1.463) 5.177 2.004 ( 1.008 -0.555 0.858) 1.436 2.023 ( 0.659 -3.951 -2.659) 4.808 2.281 ( 4.740 6.205 1.959) 8.050 2.383 ( 1.865 2.348 -0.775) 3.097 2.438 ( 0.400 2.336 0.336) 2.394 2.502 ( -0.407 -0.771 -0.629) 1.075 2.571 ( 0.750 1.111 -1.002) 1.673 2.657 ( 0.311 -2.298 0.878) 2.480 2.769 ( 3.148 5.161 -3.667) 7.070 2.837 ( -0.296 2.265 1.488) 2.727 4.419 ( -1.282 -1.232 3.657) 4.066 4.576 ( -4.480 -6.669 -3.668) 8.832 5.359 ( -2.740 -1.313 -1.428) 3.357 5.677 ( -10.122 -6.539 4.284) 12.789 5.962 ( 4.641 -0.156 -1.275) 4.815 6.150 ( -1.156 -1.915 -1.222) 2.549 6.790 ( 1.337 2.187 0.243) 2.574 6.830 ( 0.498 1.684 0.499) 1.825 7.271 ( 2.554 1.988 -0.906) 3.361 7.318 ( 1.095 0.951 -0.051) 1.451 7.464 ( 0.177 0.410 0.526) 0.690 7.495 ( -0.457 -0.116 0.111) 0.485 7.750 ( 2.407 0.678 -3.958) 4.682 7.817 ( -0.396 1.860 2.502) 3.143 ======================= Grid point 221 (109/114) ======================= q-point: (-0.38 0.25 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 4.731 1.580 1.098) 5.108 0.836 ( -5.654 -0.675 1.607) 5.917 0.923 ( 2.168 3.692 -1.644) 4.586 0.966 ( 2.932 0.641 0.942) 3.146 1.042 ( -1.317 1.318 0.347) 1.896 1.124 ( -2.701 -0.793 1.651) 3.263 1.312 ( 5.205 4.249 0.139) 6.721 1.371 ( 1.788 3.436 1.639) 4.206 1.450 ( 2.532 -0.180 1.754) 3.086 1.557 ( -0.601 2.681 -1.156) 2.981 1.648 ( 1.429 6.171 0.926) 6.401 1.766 ( -6.771 7.666 -0.563) 10.243 2.005 ( 1.129 1.044 0.797) 1.732 2.054 ( -0.992 -0.646 -1.573) 1.968 2.269 ( 4.497 7.724 -1.198) 9.018 2.349 ( -1.318 5.502 0.415) 5.673 2.415 ( 2.772 2.487 -2.222) 4.336 2.473 ( -1.437 2.608 0.249) 2.988 2.556 ( 0.819 1.360 -0.262) 1.609 2.657 ( -4.342 -1.425 0.518) 4.599 2.718 ( 3.279 5.676 -3.226) 7.306 2.791 ( -1.290 4.307 1.603) 4.773 4.478 ( 2.288 -4.949 4.316) 6.954 4.607 ( -4.030 -7.912 -3.223) 9.447 5.418 ( 4.494 -6.073 -3.309) 8.247 5.634 ( -9.529 -7.624 4.709) 13.081 6.034 ( 4.781 -0.450 -1.166) 4.942 6.149 ( -2.653 -2.385 -0.274) 3.578 6.777 ( 1.257 2.644 -0.446) 2.961 6.802 ( -0.479 2.593 0.695) 2.727 7.271 ( 1.898 2.749 -1.243) 3.564 7.301 ( -0.351 2.391 0.774) 2.538 7.463 ( 0.409 0.526 0.160) 0.686 7.484 ( -0.828 0.232 0.106) 0.866 7.754 ( 1.471 1.824 -2.640) 3.530 7.782 ( -0.985 2.485 1.920) 3.291 ======================= Grid point 222 (110/114) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -7.070 -0.537 0.384) 7.100 0.740 ( 7.070 -0.537 -0.384) 7.100 0.920 ( 3.331 3.874 -3.516) 6.202 0.920 ( -3.331 3.874 3.516) 6.202 1.064 ( 1.595 1.452 -3.577) 4.178 1.064 ( -1.595 1.452 3.577) 4.178 1.323 ( -0.147 4.000 -0.501) 4.034 1.323 ( 0.147 4.000 0.501) 4.034 1.507 ( -3.587 0.085 -2.603) 4.433 1.507 ( 3.587 0.085 2.603) 4.433 1.575 ( -0.625 6.472 -1.350) 6.641 1.575 ( 0.625 6.472 1.350) 6.641 2.013 ( -1.913 2.654 -0.848) 3.380 2.013 ( 1.913 2.654 0.848) 3.380 2.212 ( 1.698 8.218 -1.361) 8.501 2.212 ( -1.698 8.218 1.361) 8.501 2.402 ( 0.688 4.115 -2.642) 4.939 2.402 ( -0.688 4.115 2.642) 4.939 2.595 ( 0.313 -0.139 -6.646) 6.655 2.595 ( -0.313 -0.139 6.646) 6.655 2.697 ( 2.229 4.127 -2.504) 5.318 2.697 ( -2.229 4.127 2.504) 5.318 4.632 ( -1.500 -7.117 -6.885) 10.015 4.632 ( 1.500 -7.117 6.885) 10.015 5.611 ( 8.254 -7.551 -4.265) 11.972 5.611 ( -8.254 -7.551 4.265) 11.972 6.123 ( -2.426 -2.182 -0.574) 3.313 6.123 ( 2.426 -2.182 0.574) 3.313 6.754 ( 0.134 3.143 -1.209) 3.370 6.754 ( -0.134 3.143 1.209) 3.370 7.251 ( 0.941 3.306 -1.680) 3.826 7.251 ( -0.941 3.306 1.680) 3.826 7.466 ( 0.010 0.379 -0.368) 0.528 7.466 ( -0.010 0.379 0.368) 0.528 7.736 ( 0.366 2.609 -2.303) 3.499 7.736 ( -0.366 2.609 2.303) 3.499 ======================= Grid point 228 (111/114) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -0.772 0.000 -4.082) 4.154 0.796 ( -3.644 0.000 6.126) 7.128 0.925 ( 2.447 -0.000 0.761) 2.563 0.949 ( 3.037 -0.000 -1.967) 3.618 1.084 ( 0.381 -0.000 -3.218) 3.240 1.126 ( -0.618 0.000 0.451) 0.765 1.353 ( 0.954 -0.000 0.673) 1.167 1.377 ( -2.114 0.000 0.531) 2.180 1.439 ( 7.812 -0.000 -1.032) 7.880 1.680 ( 3.013 -0.000 -0.737) 3.101 1.765 ( 5.878 -0.000 0.067) 5.879 1.901 ( 4.644 -0.000 -0.384) 4.660 1.994 ( -0.297 0.000 -0.482) 0.566 2.006 ( -1.550 0.000 1.593) 2.223 2.372 ( 3.805 -0.000 2.920) 4.796 2.422 ( 1.807 -0.000 0.415) 1.854 2.469 ( 0.016 -0.000 -1.188) 1.188 2.474 ( 1.678 -0.000 -0.221) 1.693 2.586 ( 2.366 -0.000 -1.976) 3.083 2.617 ( 1.972 -0.000 1.256) 2.338 2.850 ( 1.184 -0.000 2.378) 2.656 2.874 ( 4.625 -0.000 -3.093) 5.564 4.421 ( -4.732 0.000 7.654) 8.999 4.458 ( -4.268 0.000 -9.470) 10.388 5.362 ( -5.607 0.000 -2.067) 5.976 5.560 ( -10.799 0.000 5.560) 12.146 5.962 ( 4.986 -0.000 -1.496) 5.205 6.125 ( -0.945 0.000 -1.331) 1.633 6.822 ( 0.858 -0.000 0.893) 1.239 6.852 ( 0.770 -0.000 0.250) 0.810 7.304 ( 2.567 -0.000 -0.461) 2.608 7.325 ( 1.950 -0.000 -0.731) 2.082 7.471 ( 0.196 -0.000 0.933) 0.954 7.493 ( -0.020 0.000 -0.180) 0.181 7.759 ( 3.202 -0.000 -4.797) 5.767 7.844 ( -0.358 0.000 3.083) 3.104 ======================= Grid point 229 (112/114) ======================= q-point: (-0.50 0.38 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 0.837 3.294 0.863) 3.507 0.800 ( -3.735 -1.986 1.028) 4.353 0.963 ( 2.248 -0.190 0.443) 2.299 0.981 ( 1.909 0.276 -2.021) 2.794 1.077 ( 0.739 1.319 -1.683) 2.263 1.111 ( -1.815 0.031 1.234) 2.195 1.357 ( 0.175 0.104 0.117) 0.234 1.364 ( -0.892 -1.155 0.448) 1.526 1.537 ( 7.495 2.772 -1.005) 8.054 1.675 ( -0.374 3.458 0.471) 3.509 1.803 ( 4.404 5.379 0.365) 6.961 1.932 ( -4.081 3.806 0.390) 5.594 1.986 ( 1.642 -3.258 -1.616) 3.990 1.998 ( -0.694 -1.062 1.821) 2.220 2.424 ( 4.028 1.773 2.436) 5.030 2.433 ( 1.307 1.921 -0.573) 2.393 2.462 ( -0.852 1.052 0.386) 1.408 2.484 ( 0.124 -0.566 -1.784) 1.876 2.602 ( 1.952 1.661 -2.193) 3.373 2.648 ( 0.045 0.029 1.368) 1.369 2.869 ( 1.760 1.922 0.360) 2.631 2.881 ( 1.035 3.999 -0.952) 4.239 4.386 ( -1.804 -1.575 5.160) 5.688 4.424 ( -2.661 -4.586 -5.708) 7.791 5.316 ( 0.680 -1.410 -4.057) 4.348 5.455 ( -9.121 -4.467 5.729) 11.660 6.027 ( 3.862 -0.124 -0.848) 3.955 6.108 ( -1.643 -0.743 -0.630) 1.910 6.829 ( 0.876 1.074 0.164) 1.396 6.850 ( -0.333 0.879 0.469) 1.051 7.327 ( 1.782 1.246 -0.723) 2.291 7.342 ( 0.625 0.639 0.049) 0.895 7.475 ( 0.313 0.278 0.778) 0.883 7.489 ( -0.289 0.125 -0.405) 0.513 7.789 ( 2.704 0.689 -4.664) 5.435 7.832 ( -1.378 1.024 3.693) 4.072 ======================= Grid point 230 (113/114) ======================= q-point: (-0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -0.305 0.613 -4.309) 4.363 0.744 ( 0.305 0.613 4.309) 4.363 0.989 ( 0.550 0.670 -1.828) 2.023 0.989 ( -0.550 0.670 1.828) 2.023 1.074 ( 1.716 0.733 -2.247) 2.921 1.074 ( -1.716 0.733 2.247) 2.921 1.370 ( 0.574 -0.787 -1.392) 1.699 1.370 ( -0.574 -0.787 1.392) 1.699 1.581 ( -3.989 4.900 -0.206) 6.322 1.581 ( 3.989 4.900 0.206) 6.322 1.782 ( -4.358 7.171 -0.614) 8.414 1.782 ( 4.358 7.171 0.614) 8.414 2.019 ( -0.630 -1.388 -1.487) 2.130 2.019 ( 0.630 -1.388 1.487) 2.130 2.403 ( 0.364 4.959 -0.961) 5.065 2.403 ( -0.364 4.959 0.961) 5.065 2.474 ( -2.078 0.221 -0.473) 2.143 2.474 ( 2.078 0.221 0.473) 2.143 2.604 ( 2.644 2.041 -2.505) 4.175 2.604 ( -2.644 2.041 2.505) 4.175 2.832 ( 1.717 4.786 -1.465) 5.291 2.832 ( -1.717 4.786 1.465) 5.291 4.450 ( -0.591 -5.741 -8.260) 10.077 4.450 ( 0.591 -5.741 8.260) 10.077 5.416 ( 5.822 -5.886 -5.127) 9.738 5.416 ( -5.822 -5.886 5.127) 9.738 6.084 ( -2.399 -0.883 -0.169) 2.561 6.084 ( 2.399 -0.883 0.169) 2.561 6.823 ( 0.490 1.846 -0.736) 2.047 6.823 ( -0.490 1.846 0.736) 2.047 7.324 ( 0.779 1.942 -0.914) 2.284 7.324 ( -0.779 1.942 0.914) 2.284 7.478 ( -0.376 0.411 -0.570) 0.797 7.478 ( 0.376 0.411 0.570) 0.797 7.797 ( 1.776 1.724 -3.942) 4.655 7.797 ( -1.776 1.724 3.942) 4.655 ======================= Grid point 239 (114/114) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 0.669 -0.000 -6.199) 6.235 0.756 ( -0.669 -0.000 6.199) 6.235 0.986 ( -0.699 -0.000 -0.699) 0.989 0.986 ( 0.699 -0.000 0.699) 0.989 1.096 ( 0.999 -0.000 -1.668) 1.944 1.096 ( -0.999 -0.000 1.668) 1.944 1.352 ( -0.166 -0.000 -0.239) 0.291 1.352 ( 0.166 -0.000 0.239) 0.291 1.654 ( -5.243 -0.000 1.590) 5.479 1.654 ( 5.243 -0.000 -1.590) 5.479 1.913 ( -3.328 -0.000 0.798) 3.422 1.913 ( 3.328 -0.000 -0.798) 3.422 1.974 ( 0.870 -0.000 -1.967) 2.150 1.974 ( -0.870 -0.000 1.967) 2.150 2.450 ( -0.005 -0.000 -1.498) 1.498 2.450 ( 0.005 -0.000 1.498) 1.498 2.479 ( -0.475 -0.000 -2.750) 2.791 2.479 ( 0.475 -0.000 2.750) 2.791 2.646 ( 1.811 -0.000 -2.665) 3.222 2.646 ( -1.811 -0.000 2.665) 3.222 2.906 ( -1.227 -0.000 0.178) 1.240 2.906 ( 1.227 -0.000 -0.178) 1.240 4.364 ( 1.366 -0.000 -9.315) 9.415 4.364 ( -1.366 -0.000 9.315) 9.415 5.332 ( 4.960 -0.000 -6.074) 7.842 5.332 ( -4.960 -0.000 6.074) 7.842 6.072 ( -2.434 -0.000 0.042) 2.434 6.072 ( 2.434 -0.000 -0.042) 2.434 6.848 ( -0.732 -0.000 0.132) 0.744 6.848 ( 0.732 -0.000 -0.132) 0.744 7.350 ( 0.358 -0.000 -0.260) 0.442 7.350 ( -0.358 -0.000 0.260) 0.442 7.484 ( -0.346 -0.000 -0.753) 0.829 7.484 ( 0.346 -0.000 0.753) 0.829 7.821 ( 2.278 -0.000 -4.531) 5.071 7.821 ( -2.278 -0.000 4.531) 5.071 =================== 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 3/13824 10.0 28.763 26.200 29.744 -0.000 -9.617 -0.000 3/13824 20.0 10.368 9.115 8.337 -0.000 -3.325 -0.000 3/13824 30.0 6.275 5.429 4.606 -0.000 -1.968 -0.000 3/13824 40.0 4.592 3.953 3.235 -0.000 -1.422 -0.000 3/13824 50.0 3.692 3.159 2.539 -0.000 -1.136 -0.000 3/13824 60.0 3.128 2.657 2.113 -0.000 -0.959 -0.000 3/13824 70.0 2.735 2.304 1.821 -0.000 -0.837 -0.000 3/13824 80.0 2.438 2.040 1.605 -0.000 -0.746 -0.000 3/13824 90.0 2.204 1.832 1.437 -0.000 -0.674 -0.000 3/13824 100.0 2.013 1.664 1.302 -0.000 -0.616 -0.000 3/13824 110.0 1.852 1.525 1.191 -0.000 -0.567 -0.000 3/13824 120.0 1.715 1.408 1.097 -0.000 -0.525 -0.000 3/13824 130.0 1.597 1.307 1.017 -0.000 -0.489 -0.000 3/13824 140.0 1.494 1.219 0.948 -0.000 -0.458 -0.000 3/13824 150.0 1.403 1.143 0.888 -0.000 -0.430 -0.000 3/13824 160.0 1.322 1.075 0.835 -0.000 -0.405 -0.000 3/13824 170.0 1.250 1.015 0.788 -0.000 -0.383 -0.000 3/13824 180.0 1.186 0.962 0.746 -0.000 -0.364 -0.000 3/13824 190.0 1.127 0.913 0.708 -0.000 -0.346 -0.000 3/13824 200.0 1.074 0.869 0.674 -0.000 -0.329 -0.000 3/13824 210.0 1.025 0.829 0.642 -0.000 -0.315 -0.000 3/13824 220.0 0.981 0.793 0.614 -0.000 -0.301 -0.000 3/13824 230.0 0.940 0.760 0.588 -0.000 -0.289 -0.000 3/13824 240.0 0.903 0.729 0.564 -0.000 -0.277 -0.000 3/13824 250.0 0.868 0.701 0.542 -0.000 -0.266 -0.000 3/13824 260.0 0.836 0.674 0.522 -0.000 -0.257 -0.000 3/13824 270.0 0.806 0.650 0.503 -0.000 -0.247 -0.000 3/13824 280.0 0.778 0.627 0.485 -0.000 -0.239 -0.000 3/13824 290.0 0.752 0.606 0.469 -0.000 -0.231 -0.000 3/13824 300.0 0.728 0.586 0.453 -0.000 -0.223 -0.000 3/13824 310.0 0.705 0.568 0.439 -0.000 -0.216 -0.000 3/13824 320.0 0.684 0.550 0.425 -0.000 -0.210 -0.000 3/13824 330.0 0.663 0.534 0.413 -0.000 -0.204 -0.000 3/13824 340.0 0.644 0.519 0.401 -0.000 -0.198 -0.000 3/13824 350.0 0.626 0.504 0.389 -0.000 -0.192 -0.000 3/13824 360.0 0.609 0.490 0.379 -0.000 -0.187 -0.000 3/13824 370.0 0.593 0.477 0.369 -0.000 -0.182 -0.000 3/13824 380.0 0.578 0.465 0.359 -0.000 -0.177 -0.000 3/13824 390.0 0.563 0.453 0.350 -0.000 -0.173 -0.000 3/13824 400.0 0.549 0.442 0.341 -0.000 -0.169 -0.000 3/13824 410.0 0.536 0.431 0.333 -0.000 -0.165 -0.000 3/13824 420.0 0.524 0.421 0.325 -0.000 -0.161 -0.000 3/13824 430.0 0.512 0.411 0.318 -0.000 -0.157 -0.000 3/13824 440.0 0.500 0.402 0.310 -0.000 -0.154 -0.000 3/13824 450.0 0.489 0.393 0.304 -0.000 -0.150 -0.000 3/13824 460.0 0.479 0.385 0.297 -0.000 -0.147 -0.000 3/13824 470.0 0.469 0.377 0.291 -0.000 -0.144 -0.000 3/13824 480.0 0.459 0.369 0.285 -0.000 -0.141 -0.000 3/13824 490.0 0.450 0.361 0.279 -0.000 -0.138 -0.000 3/13824 500.0 0.441 0.354 0.273 -0.000 -0.135 -0.000 3/13824 510.0 0.432 0.347 0.268 -0.000 -0.133 -0.000 3/13824 520.0 0.424 0.341 0.263 -0.000 -0.130 -0.000 3/13824 530.0 0.416 0.334 0.258 -0.000 -0.128 -0.000 3/13824 540.0 0.408 0.328 0.253 -0.000 -0.125 -0.000 3/13824 550.0 0.401 0.322 0.249 -0.000 -0.123 -0.000 3/13824 560.0 0.394 0.317 0.244 -0.000 -0.121 -0.000 3/13824 570.0 0.387 0.311 0.240 -0.000 -0.119 -0.000 3/13824 580.0 0.381 0.306 0.236 -0.000 -0.117 -0.000 3/13824 590.0 0.374 0.301 0.232 -0.000 -0.115 -0.000 3/13824 600.0 0.368 0.296 0.228 -0.000 -0.113 -0.000 3/13824 610.0 0.362 0.291 0.224 -0.000 -0.111 -0.000 3/13824 620.0 0.356 0.286 0.221 -0.000 -0.109 -0.000 3/13824 630.0 0.351 0.282 0.217 -0.000 -0.108 -0.000 3/13824 640.0 0.345 0.277 0.214 -0.000 -0.106 -0.000 3/13824 650.0 0.340 0.273 0.211 -0.000 -0.104 -0.000 3/13824 660.0 0.335 0.269 0.207 -0.000 -0.103 -0.000 3/13824 670.0 0.330 0.265 0.204 -0.000 -0.101 -0.000 3/13824 680.0 0.325 0.261 0.201 -0.000 -0.100 -0.000 3/13824 690.0 0.320 0.257 0.198 -0.000 -0.098 -0.000 3/13824 700.0 0.316 0.254 0.196 -0.000 -0.097 -0.000 3/13824 710.0 0.311 0.250 0.193 -0.000 -0.096 -0.000 3/13824 720.0 0.307 0.247 0.190 -0.000 -0.094 -0.000 3/13824 730.0 0.303 0.243 0.188 -0.000 -0.093 -0.000 3/13824 740.0 0.299 0.240 0.185 -0.000 -0.092 -0.000 3/13824 750.0 0.295 0.237 0.183 -0.000 -0.091 -0.000 3/13824 760.0 0.291 0.234 0.180 -0.000 -0.089 -0.000 3/13824 770.0 0.287 0.231 0.178 -0.000 -0.088 -0.000 3/13824 780.0 0.284 0.228 0.176 -0.000 -0.087 -0.000 3/13824 790.0 0.280 0.225 0.173 -0.000 -0.086 -0.000 3/13824 800.0 0.276 0.222 0.171 -0.000 -0.085 -0.000 3/13824 810.0 0.273 0.219 0.169 -0.000 -0.084 -0.000 3/13824 820.0 0.270 0.217 0.167 -0.000 -0.083 -0.000 3/13824 830.0 0.267 0.214 0.165 -0.000 -0.082 -0.000 3/13824 840.0 0.263 0.211 0.163 -0.000 -0.081 -0.000 3/13824 850.0 0.260 0.209 0.161 -0.000 -0.080 -0.000 3/13824 860.0 0.257 0.207 0.159 -0.000 -0.079 -0.000 3/13824 870.0 0.254 0.204 0.158 -0.000 -0.078 -0.000 3/13824 880.0 0.251 0.202 0.156 -0.000 -0.077 -0.000 3/13824 890.0 0.249 0.200 0.154 -0.000 -0.076 -0.000 3/13824 900.0 0.246 0.197 0.152 -0.000 -0.076 -0.000 3/13824 910.0 0.243 0.195 0.151 -0.000 -0.075 -0.000 3/13824 920.0 0.241 0.193 0.149 -0.000 -0.074 -0.000 3/13824 930.0 0.238 0.191 0.147 -0.000 -0.073 -0.000 3/13824 940.0 0.235 0.189 0.146 -0.000 -0.072 -0.000 3/13824 950.0 0.233 0.187 0.144 -0.000 -0.072 -0.000 3/13824 960.0 0.231 0.185 0.143 -0.000 -0.071 -0.000 3/13824 970.0 0.228 0.183 0.141 -0.000 -0.070 -0.000 3/13824 980.0 0.226 0.181 0.140 -0.000 -0.069 -0.000 3/13824 990.0 0.224 0.179 0.138 -0.000 -0.069 -0.000 3/13824 1000.0 0.221 0.178 0.137 -0.000 -0.068 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m886.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:41:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|