----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:58:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.411172404999999 3.411172404999999 2.980522935000000 b 3.411172404999999 -3.411172404999999 2.980522935000000 c 3.411172404999999 3.411172404999999 -2.980522935000000 Atomic positions (fractional): *1 O 0.16266897361622 0.33946680964448 0.17679783602826 15.999 2 O 0.73587113758796 0.41266897361622 0.32320216397174 15.999 3 O 0.08946680964448 0.41266897361622 0.67679783602826 15.999 4 O 0.16266897361622 0.98587113758796 0.82320216397174 15.999 5 O 0.01412886241204 0.83733102638378 0.17679783602826 15.999 6 O 0.58733102638378 0.91053319035552 0.32320216397174 15.999 7 O 0.58733102638378 0.26412886241204 0.67679783602826 15.999 8 O 0.66053319035552 0.83733102638378 0.82320216397174 15.999 *9 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 *11 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 12 Er 0.25000000000000 0.75000000000000 0.50000000000000 167.259 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.822344809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.822344809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.961045870000000 Atomic positions (fractional): *1 O 0.67679783602826 0.50000000000000 0.66266897361622 15.999 > 1 2 O 0.00000000000000 0.32320216397174 0.41266897361622 15.999 > 2 3 O 0.50000000000000 0.17679783602826 0.91266897361622 15.999 > 3 4 O 0.32320216397174 0.50000000000000 0.66266897361622 15.999 > 4 5 O 0.00000000000000 0.17679783602826 0.83733102638378 15.999 > 5 6 O 0.32320216397174 0.00000000000000 0.58733102638378 15.999 > 6 7 O 0.17679783602826 0.50000000000000 0.08733102638378 15.999 > 7 8 O 0.00000000000000 0.82320216397174 0.83733102638378 15.999 > 8 9 O 0.17679783602826 0.00000000000000 0.16266897361622 15.999 > 1 10 O 0.50000000000000 0.82320216397174 0.91266897361622 15.999 > 2 11 O 0.00000000000000 0.67679783602826 0.41266897361622 15.999 > 3 12 O 0.82320216397174 0.00000000000000 0.16266897361622 15.999 > 4 13 O 0.50000000000000 0.67679783602826 0.33733102638378 15.999 > 5 14 O 0.82320216397174 0.50000000000000 0.08733102638378 15.999 > 6 15 O 0.67679783602826 0.00000000000000 0.58733102638378 15.999 > 7 16 O 0.50000000000000 0.32320216397174 0.33733102638378 15.999 > 8 *17 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 9 18 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 10 19 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 9 20 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 10 *21 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 11 22 Er 0.00000000000000 0.50000000000000 0.75000000000000 167.259 > 12 23 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 11 24 Er 0.50000000000000 0.00000000000000 0.25000000000000 167.259 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 6.822344809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.822344809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.922091740000001 Atomic positions (fractional): *1 O 0.67679783602826 0.50000000000000 0.33133448680811 15.999 > 1 2 O 0.67679783602826 0.50000000000000 0.83133448680811 15.999 > 1 3 O 0.00000000000000 0.32320216397174 0.20633448680811 15.999 > 2 4 O 0.00000000000000 0.32320216397174 0.70633448680811 15.999 > 2 5 O 0.50000000000000 0.17679783602826 0.45633448680811 15.999 > 3 6 O 0.50000000000000 0.17679783602826 0.95633448680811 15.999 > 3 7 O 0.32320216397174 0.50000000000000 0.33133448680811 15.999 > 4 8 O 0.32320216397174 0.50000000000000 0.83133448680811 15.999 > 4 9 O 0.00000000000000 0.17679783602826 0.41866551319189 15.999 > 5 10 O 0.00000000000000 0.17679783602826 0.91866551319189 15.999 > 5 11 O 0.32320216397174 0.00000000000000 0.29366551319189 15.999 > 6 12 O 0.32320216397174 0.00000000000000 0.79366551319189 15.999 > 6 13 O 0.17679783602826 0.50000000000000 0.04366551319189 15.999 > 7 14 O 0.17679783602826 0.50000000000000 0.54366551319189 15.999 > 7 15 O 0.00000000000000 0.82320216397174 0.41866551319189 15.999 > 8 16 O 0.00000000000000 0.82320216397174 0.91866551319189 15.999 > 8 17 O 0.17679783602826 0.00000000000000 0.08133448680811 15.999 > 1 18 O 0.17679783602826 0.00000000000000 0.58133448680811 15.999 > 1 19 O 0.50000000000000 0.82320216397174 0.45633448680811 15.999 > 2 20 O 0.50000000000000 0.82320216397174 0.95633448680811 15.999 > 2 21 O 0.00000000000000 0.67679783602826 0.20633448680811 15.999 > 3 22 O 0.00000000000000 0.67679783602826 0.70633448680811 15.999 > 3 23 O 0.82320216397174 0.00000000000000 0.08133448680811 15.999 > 4 24 O 0.82320216397174 0.00000000000000 0.58133448680811 15.999 > 4 25 O 0.50000000000000 0.67679783602826 0.16866551319189 15.999 > 5 26 O 0.50000000000000 0.67679783602826 0.66866551319189 15.999 > 5 27 O 0.82320216397174 0.50000000000000 0.04366551319189 15.999 > 6 28 O 0.82320216397174 0.50000000000000 0.54366551319189 15.999 > 6 29 O 0.67679783602826 0.00000000000000 0.29366551319189 15.999 > 7 30 O 0.67679783602826 0.00000000000000 0.79366551319189 15.999 > 7 31 O 0.50000000000000 0.32320216397174 0.16866551319189 15.999 > 8 32 O 0.50000000000000 0.32320216397174 0.66866551319189 15.999 > 8 *33 P 0.50000000000000 0.00000000000000 0.37500000000000 30.974 > 9 34 P 0.50000000000000 0.00000000000000 0.87500000000000 30.974 > 9 35 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 10 36 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 10 37 P 0.00000000000000 0.50000000000000 0.12500000000000 30.974 > 9 38 P 0.00000000000000 0.50000000000000 0.62500000000000 30.974 > 9 39 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 10 40 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 10 *41 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 11 42 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 11 43 Er 0.00000000000000 0.50000000000000 0.37500000000000 167.259 > 12 44 Er 0.00000000000000 0.50000000000000 0.87500000000000 167.259 > 12 45 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 11 46 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 > 11 47 Er 0.50000000000000 0.00000000000000 0.12500000000000 167.259 > 12 48 Er 0.50000000000000 0.00000000000000 0.62500000000000 167.259 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2103849 0.0000000 0.0000000 0.0000000 3.2103849 0.0000000 0.0000000 0.0000000 3.5951344 -------------------------- Born effective charges -------------------------- 1 O -2.5623574 0.0000000 -0.5301662 0.0000000 -1.0255843 0.0000000 -0.4690113 0.0000000 -2.1281389 2 O -1.0255843 0.0000000 0.0000000 0.0000000 -2.5623574 0.5301662 0.0000000 0.4690113 -2.1281389 3 O -1.0255843 0.0000000 0.0000000 0.0000000 -2.5623574 -0.5301662 0.0000000 -0.4690113 -2.1281389 4 O -2.5623574 0.0000000 0.5301662 0.0000000 -1.0255843 0.0000000 0.4690113 0.0000000 -2.1281389 5 O -1.0255843 0.0000000 0.0000000 0.0000000 -2.5623574 0.5301662 0.0000000 0.4690113 -2.1281389 6 O -2.5623574 0.0000000 -0.5301662 0.0000000 -1.0255843 0.0000000 -0.4690113 0.0000000 -2.1281389 7 O -2.5623574 0.0000000 0.5301662 0.0000000 -1.0255843 0.0000000 0.4690113 0.0000000 -2.1281389 8 O -1.0255843 0.0000000 0.0000000 0.0000000 -2.5623574 -0.5301662 0.0000000 -0.4690113 -2.1281389 9 P 3.3428836 0.0000000 0.0000000 0.0000000 3.3428836 0.0000000 0.0000000 0.0000000 4.3637855 10 P 3.3428836 0.0000000 0.0000000 0.0000000 3.3428836 0.0000000 0.0000000 0.0000000 4.3637855 11 Er 3.8330000 0.0000000 0.0000000 0.0000000 3.8330000 0.0000000 0.0000000 0.0000000 4.1487702 12 Er 3.8330000 0.0000000 0.0000000 0.0000000 3.8330000 0.0000000 0.0000000 0.0000000 4.1487702 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 3276/3276 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 217 Number of blocks in projector: 225 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 6 Use standard eigh solver. Tree of FC basis block matrices: - (217, 208), data: False |-- (6, 6), data: True |-- (6, 6), data: True |-- (51, 48), data: True |-- (64, 62), data: True |-- (90, 86), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.048 Solver_block: 160 / 160 - Time: 0.031 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.080 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 144/144 Permutation basis: 3276/3276 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 217 Number of blocks in projector: 225 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 5 --- Eigsh_solver_block: 1 / 5 --- Block_size: 90 Use standard eigh solver. --- Eigsh_solver_block: 2 / 5 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 5 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 4 / 5 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 5 / 5 --- Block_size: 6 Use standard eigh solver. Tree of FC basis block matrices: - (217, 208), data: False |-- (6, 6), data: True |-- (6, 6), data: True |-- (51, 48), data: True |-- (64, 62), data: True |-- (90, 86), 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 2026-01-07 19:58:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:58:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.411172404999999 3.411172404999999 2.980522935000000 b 3.411172404999999 -3.411172404999999 2.980522935000000 c 3.411172404999999 3.411172404999999 -2.980522935000000 Atomic positions (fractional): 1 O 0.16266897361622 0.33946680964448 0.17679783602826 15.999 2 O 0.73587113758796 0.41266897361622 0.32320216397174 15.999 3 O 0.08946680964448 0.41266897361622 0.67679783602826 15.999 4 O 0.16266897361622 0.98587113758796 0.82320216397174 15.999 5 O 0.01412886241204 0.83733102638378 0.17679783602826 15.999 6 O 0.58733102638378 0.91053319035552 0.32320216397174 15.999 7 O 0.58733102638378 0.26412886241204 0.67679783602826 15.999 8 O 0.66053319035552 0.83733102638378 0.82320216397174 15.999 9 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 11 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 12 Er 0.25000000000000 0.75000000000000 0.50000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.822344809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.822344809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.922091740000001 Atomic positions (fractional): 1 O 0.67679783602826 0.50000000000000 0.33133448680811 15.999 > 1 2 O 0.67679783602826 0.50000000000000 0.83133448680811 15.999 > 1 3 O 0.00000000000000 0.32320216397174 0.20633448680811 15.999 > 3 4 O 0.00000000000000 0.32320216397174 0.70633448680811 15.999 > 3 5 O 0.50000000000000 0.17679783602826 0.45633448680811 15.999 > 5 6 O 0.50000000000000 0.17679783602826 0.95633448680811 15.999 > 5 7 O 0.32320216397174 0.50000000000000 0.33133448680811 15.999 > 7 8 O 0.32320216397174 0.50000000000000 0.83133448680811 15.999 > 7 9 O 0.00000000000000 0.17679783602826 0.41866551319189 15.999 > 9 10 O 0.00000000000000 0.17679783602826 0.91866551319189 15.999 > 9 11 O 0.32320216397174 0.00000000000000 0.29366551319189 15.999 > 11 12 O 0.32320216397174 0.00000000000000 0.79366551319189 15.999 > 11 13 O 0.17679783602826 0.50000000000000 0.04366551319189 15.999 > 13 14 O 0.17679783602826 0.50000000000000 0.54366551319189 15.999 > 13 15 O 0.00000000000000 0.82320216397174 0.41866551319189 15.999 > 15 16 O 0.00000000000000 0.82320216397174 0.91866551319189 15.999 > 15 17 O 0.17679783602826 0.00000000000000 0.08133448680811 15.999 > 1 18 O 0.17679783602826 0.00000000000000 0.58133448680811 15.999 > 1 19 O 0.50000000000000 0.82320216397174 0.45633448680811 15.999 > 3 20 O 0.50000000000000 0.82320216397174 0.95633448680811 15.999 > 3 21 O 0.00000000000000 0.67679783602826 0.20633448680811 15.999 > 5 22 O 0.00000000000000 0.67679783602826 0.70633448680811 15.999 > 5 23 O 0.82320216397174 0.00000000000000 0.08133448680811 15.999 > 7 24 O 0.82320216397174 0.00000000000000 0.58133448680811 15.999 > 7 25 O 0.50000000000000 0.67679783602826 0.16866551319189 15.999 > 9 26 O 0.50000000000000 0.67679783602826 0.66866551319189 15.999 > 9 27 O 0.82320216397174 0.50000000000000 0.04366551319189 15.999 > 11 28 O 0.82320216397174 0.50000000000000 0.54366551319189 15.999 > 11 29 O 0.67679783602826 0.00000000000000 0.29366551319189 15.999 > 13 30 O 0.67679783602826 0.00000000000000 0.79366551319189 15.999 > 13 31 O 0.50000000000000 0.32320216397174 0.16866551319189 15.999 > 15 32 O 0.50000000000000 0.32320216397174 0.66866551319189 15.999 > 15 33 P 0.50000000000000 0.00000000000000 0.37500000000000 30.974 > 33 34 P 0.50000000000000 0.00000000000000 0.87500000000000 30.974 > 33 35 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 35 36 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 35 37 P 0.00000000000000 0.50000000000000 0.12500000000000 30.974 > 33 38 P 0.00000000000000 0.50000000000000 0.62500000000000 30.974 > 33 39 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 35 40 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 35 41 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 41 42 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 41 43 Er 0.00000000000000 0.50000000000000 0.37500000000000 167.259 > 43 44 Er 0.00000000000000 0.50000000000000 0.87500000000000 167.259 > 43 45 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 41 46 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 > 41 47 Er 0.50000000000000 0.00000000000000 0.12500000000000 167.259 > 43 48 Er 0.50000000000000 0.00000000000000 0.62500000000000 167.259 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2103849 0.0000000 0.0000000 0.0000000 3.2103849 0.0000000 0.0000000 0.0000000 3.5951344 -------------------------- Born effective charges -------------------------- 1 O -2.5623574 0.0000000 -0.5301662 0.0000000 -1.0255843 0.0000000 -0.4690113 0.0000000 -2.1281389 2 O -1.0255843 0.0000000 0.0000000 0.0000000 -2.5623574 0.5301662 0.0000000 0.4690113 -2.1281389 3 O -1.0255843 0.0000000 0.0000000 0.0000000 -2.5623574 -0.5301662 0.0000000 -0.4690113 -2.1281389 4 O -2.5623574 0.0000000 0.5301662 0.0000000 -1.0255843 0.0000000 0.4690113 0.0000000 -2.1281389 5 O -1.0255843 0.0000000 0.0000000 0.0000000 -2.5623574 0.5301662 0.0000000 0.4690113 -2.1281389 6 O -2.5623574 0.0000000 -0.5301662 0.0000000 -1.0255843 0.0000000 -0.4690113 0.0000000 -2.1281389 7 O -2.5623574 0.0000000 0.5301662 0.0000000 -1.0255843 0.0000000 0.4690113 0.0000000 -2.1281389 8 O -1.0255843 0.0000000 0.0000000 0.0000000 -2.5623574 -0.5301662 0.0000000 -0.4690113 -2.1281389 9 P 3.3428836 0.0000000 0.0000000 0.0000000 3.3428836 0.0000000 0.0000000 0.0000000 4.3637855 10 P 3.3428836 0.0000000 0.0000000 0.0000000 3.3428836 0.0000000 0.0000000 0.0000000 4.3637855 11 Er 3.8330000 0.0000000 0.0000000 0.0000000 3.8330000 0.0000000 0.0000000 0.0000000 4.1487702 12 Er 3.8330000 0.0000000 0.0000000 0.0000000 3.8330000 0.0000000 0.0000000 0.0000000 4.1487702 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000005 (yzy) 0.00000005 (yzy) 0.00000005 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:58:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:58:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.411172404999999 3.411172404999999 2.980522935000000 b 3.411172404999999 -3.411172404999999 2.980522935000000 c 3.411172404999999 3.411172404999999 -2.980522935000000 Atomic positions (fractional): 1 O 0.16266897361622 0.33946680964448 0.17679783602826 15.999 2 O 0.73587113758796 0.41266897361622 0.32320216397174 15.999 3 O 0.08946680964448 0.41266897361622 0.67679783602826 15.999 4 O 0.16266897361622 0.98587113758796 0.82320216397174 15.999 5 O 0.01412886241204 0.83733102638378 0.17679783602826 15.999 6 O 0.58733102638378 0.91053319035552 0.32320216397174 15.999 7 O 0.58733102638378 0.26412886241204 0.67679783602826 15.999 8 O 0.66053319035552 0.83733102638378 0.82320216397174 15.999 9 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 10 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 11 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 12 Er 0.25000000000000 0.75000000000000 0.50000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 6.822344809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.822344809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.922091740000001 Atomic positions (fractional): 1 O 0.67679783602826 0.50000000000000 0.33133448680811 15.999 > 1 2 O 0.67679783602826 0.50000000000000 0.83133448680811 15.999 > 1 3 O 0.00000000000000 0.32320216397174 0.20633448680811 15.999 > 3 4 O 0.00000000000000 0.32320216397174 0.70633448680811 15.999 > 3 5 O 0.50000000000000 0.17679783602826 0.45633448680811 15.999 > 5 6 O 0.50000000000000 0.17679783602826 0.95633448680811 15.999 > 5 7 O 0.32320216397174 0.50000000000000 0.33133448680811 15.999 > 7 8 O 0.32320216397174 0.50000000000000 0.83133448680811 15.999 > 7 9 O 0.00000000000000 0.17679783602826 0.41866551319189 15.999 > 9 10 O 0.00000000000000 0.17679783602826 0.91866551319189 15.999 > 9 11 O 0.32320216397174 0.00000000000000 0.29366551319189 15.999 > 11 12 O 0.32320216397174 0.00000000000000 0.79366551319189 15.999 > 11 13 O 0.17679783602826 0.50000000000000 0.04366551319189 15.999 > 13 14 O 0.17679783602826 0.50000000000000 0.54366551319189 15.999 > 13 15 O 0.00000000000000 0.82320216397174 0.41866551319189 15.999 > 15 16 O 0.00000000000000 0.82320216397174 0.91866551319189 15.999 > 15 17 O 0.17679783602826 0.00000000000000 0.08133448680811 15.999 > 1 18 O 0.17679783602826 0.00000000000000 0.58133448680811 15.999 > 1 19 O 0.50000000000000 0.82320216397174 0.45633448680811 15.999 > 3 20 O 0.50000000000000 0.82320216397174 0.95633448680811 15.999 > 3 21 O 0.00000000000000 0.67679783602826 0.20633448680811 15.999 > 5 22 O 0.00000000000000 0.67679783602826 0.70633448680811 15.999 > 5 23 O 0.82320216397174 0.00000000000000 0.08133448680811 15.999 > 7 24 O 0.82320216397174 0.00000000000000 0.58133448680811 15.999 > 7 25 O 0.50000000000000 0.67679783602826 0.16866551319189 15.999 > 9 26 O 0.50000000000000 0.67679783602826 0.66866551319189 15.999 > 9 27 O 0.82320216397174 0.50000000000000 0.04366551319189 15.999 > 11 28 O 0.82320216397174 0.50000000000000 0.54366551319189 15.999 > 11 29 O 0.67679783602826 0.00000000000000 0.29366551319189 15.999 > 13 30 O 0.67679783602826 0.00000000000000 0.79366551319189 15.999 > 13 31 O 0.50000000000000 0.32320216397174 0.16866551319189 15.999 > 15 32 O 0.50000000000000 0.32320216397174 0.66866551319189 15.999 > 15 33 P 0.50000000000000 0.00000000000000 0.37500000000000 30.974 > 33 34 P 0.50000000000000 0.00000000000000 0.87500000000000 30.974 > 33 35 P 0.00000000000000 0.00000000000000 0.00000000000000 30.974 > 35 36 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 35 37 P 0.00000000000000 0.50000000000000 0.12500000000000 30.974 > 33 38 P 0.00000000000000 0.50000000000000 0.62500000000000 30.974 > 33 39 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 35 40 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 35 41 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 41 42 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 41 43 Er 0.00000000000000 0.50000000000000 0.37500000000000 167.259 > 43 44 Er 0.00000000000000 0.50000000000000 0.87500000000000 167.259 > 43 45 Er 0.50000000000000 0.50000000000000 0.00000000000000 167.259 > 41 46 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 > 41 47 Er 0.50000000000000 0.00000000000000 0.12500000000000 167.259 > 43 48 Er 0.50000000000000 0.00000000000000 0.62500000000000 167.259 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2103849 0.0000000 0.0000000 0.0000000 3.2103849 0.0000000 0.0000000 0.0000000 3.5951344 -------------------------- Born effective charges -------------------------- 1 O -2.5623574 0.0000000 -0.5301662 0.0000000 -1.0255843 0.0000000 -0.4690113 0.0000000 -2.1281389 2 O -1.0255843 0.0000000 0.0000000 0.0000000 -2.5623574 0.5301662 0.0000000 0.4690113 -2.1281389 3 O -1.0255843 0.0000000 0.0000000 0.0000000 -2.5623574 -0.5301662 0.0000000 -0.4690113 -2.1281389 4 O -2.5623574 0.0000000 0.5301662 0.0000000 -1.0255843 0.0000000 0.4690113 0.0000000 -2.1281389 5 O -1.0255843 0.0000000 0.0000000 0.0000000 -2.5623574 0.5301662 0.0000000 0.4690113 -2.1281389 6 O -2.5623574 0.0000000 -0.5301662 0.0000000 -1.0255843 0.0000000 -0.4690113 0.0000000 -2.1281389 7 O -2.5623574 0.0000000 0.5301662 0.0000000 -1.0255843 0.0000000 0.4690113 0.0000000 -2.1281389 8 O -1.0255843 0.0000000 0.0000000 0.0000000 -2.5623574 -0.5301662 0.0000000 -0.4690113 -2.1281389 9 P 3.3428836 0.0000000 0.0000000 0.0000000 3.3428836 0.0000000 0.0000000 0.0000000 4.3637855 10 P 3.3428836 0.0000000 0.0000000 0.0000000 3.3428836 0.0000000 0.0000000 0.0000000 4.3637855 11 Er 3.8330000 0.0000000 0.0000000 0.0000000 3.8330000 0.0000000 0.0000000 0.0000000 4.1487702 12 Er 3.8330000 0.0000000 0.0000000 0.0000000 3.8330000 0.0000000 0.0000000 0.0000000 4.1487702 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000005 (yzy) 0.00000005 (yzy) 0.00000005 (yyz) 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 ... Generalized regular grid: [ 1 7 112 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 8 8 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.80, Number of G-points: 297, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 90 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 3.407 ( -0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 3.908 ( -0.000 0.000 0.000) 0.000 4.240 ( -0.000 0.000 0.000) 0.000 5.487 ( 0.000 0.000 0.000) 0.000 5.487 ( 0.000 0.000 0.000) 0.000 6.030 ( -0.000 0.000 -0.000) 0.000 6.030 ( 0.000 0.000 0.000) 0.000 6.859 ( 0.000 0.000 0.000) 0.000 8.006 ( -0.000 0.000 0.000) 0.000 8.921 ( 0.000 0.000 0.000) 0.000 8.921 ( -0.000 0.000 0.000) 0.000 9.200 ( -0.000 0.000 0.000) 0.000 9.335 ( 0.000 0.000 -0.000) 0.000 10.000 ( 0.000 0.000 0.000) 0.000 10.000 ( 0.000 0.000 0.000) 0.000 11.976 ( 0.000 0.000 -0.000) 0.000 14.061 ( 0.000 0.000 -0.000) 0.000 14.798 ( -0.000 0.000 0.000) 0.000 14.798 ( -0.000 0.000 0.000) 0.000 16.240 ( -0.000 0.000 -0.000) 0.000 16.579 ( -0.000 0.000 0.000) 0.000 16.579 ( -0.000 0.000 0.000) 0.000 18.274 ( -0.000 0.000 0.000) 0.000 18.931 ( -0.000 0.000 0.000) 0.000 28.733 ( -0.000 0.000 0.000) 0.000 29.032 ( -0.000 0.000 0.000) 0.000 29.032 ( 0.000 0.000 0.000) 0.000 29.152 ( 0.000 0.000 0.000) 0.000 29.906 ( 0.000 0.000 -0.000) 0.000 29.906 ( 0.000 0.000 0.000) 0.000 31.131 ( 0.000 0.000 0.000) 0.000 31.204 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 25.541 25.541 0.000) 36.120 1.344 ( 31.402 31.402 0.000) 44.409 1.444 ( 33.572 33.572 0.000) 47.478 3.642 ( 10.191 10.191 0.000) 14.412 4.049 ( 6.365 6.365 0.000) 9.002 4.077 ( 7.425 7.425 0.000) 10.500 4.161 ( -3.797 -3.797 -0.000) 5.369 5.548 ( 2.718 2.718 0.000) 3.844 5.556 ( 3.168 3.168 0.000) 4.481 5.972 ( -2.842 -2.842 -0.000) 4.020 6.821 ( -1.926 -1.926 -0.000) 2.724 7.740 ( -8.886 -8.886 -0.000) 12.567 7.987 ( -0.585 -0.585 -0.000) 0.827 8.895 ( -0.913 -0.913 -0.000) 1.291 8.957 ( 1.678 1.678 0.000) 2.373 9.094 ( -4.835 -4.835 -0.000) 6.837 9.499 ( 7.030 7.030 0.000) 9.942 9.930 ( -3.326 -3.326 -0.000) 4.704 10.362 ( -5.996 -5.996 -0.000) 8.479 11.858 ( -5.525 -5.525 -0.000) 7.813 14.200 ( 6.318 6.318 0.000) 8.935 14.842 ( 2.121 2.121 0.000) 2.999 15.407 ( 4.047 4.047 0.000) 5.723 16.091 ( -6.036 -6.036 -0.000) 8.536 16.394 ( -8.074 -8.074 -0.000) 11.418 16.617 ( 0.639 0.639 0.000) 0.903 18.345 ( 2.826 2.826 0.000) 3.996 18.886 ( -2.063 -2.063 -0.000) 2.918 28.694 ( -1.454 -1.454 -0.000) 2.056 29.016 ( -0.609 -0.609 -0.000) 0.862 29.107 ( -2.130 -2.130 -0.000) 3.012 29.763 ( -5.991 -5.991 -0.000) 8.473 30.057 ( 6.933 6.933 0.000) 9.805 31.247 ( 4.747 4.747 0.000) 6.714 31.274 ( 3.135 3.135 0.000) 4.433 32.643 ( -7.064 -7.064 -0.000) 9.991 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.102 ( 21.487 21.487 0.000) 30.387 2.591 ( 27.482 27.482 0.000) 38.866 2.770 ( 29.199 29.199 0.000) 41.293 3.922 ( -7.547 -7.547 -0.000) 10.674 4.108 ( 9.330 9.330 0.000) 13.194 4.403 ( 10.428 10.428 0.000) 14.747 4.420 ( 6.871 6.871 0.000) 9.717 5.703 ( 4.996 4.996 0.000) 7.065 5.738 ( 5.553 5.553 0.000) 7.853 5.781 ( -6.442 -6.442 -0.000) 9.111 6.683 ( -4.832 -4.832 -0.000) 6.834 7.254 ( -13.743 -13.743 -0.000) 19.435 8.000 ( 1.817 1.817 0.000) 2.569 8.824 ( -7.666 -7.666 -0.000) 10.842 8.894 ( 1.556 1.556 0.000) 2.200 9.058 ( 3.120 3.120 0.000) 4.413 9.730 ( -5.990 -5.990 -0.000) 8.472 9.772 ( 0.380 0.380 0.000) 0.538 10.128 ( 0.524 0.524 0.000) 0.741 11.527 ( -10.024 -10.024 -0.000) 14.176 14.552 ( 9.985 9.985 0.000) 14.121 14.977 ( 4.363 4.363 0.000) 6.170 15.650 ( 7.348 7.348 0.000) 10.391 15.789 ( -8.117 -8.117 -0.000) 11.479 15.984 ( -10.656 -10.656 -0.000) 15.070 16.569 ( -3.237 -3.237 -0.000) 4.578 18.465 ( 2.622 2.622 0.000) 3.708 18.775 ( -2.960 -2.960 -0.000) 4.186 28.650 ( -0.257 -0.257 -0.000) 0.363 28.982 ( -3.650 -3.650 -0.000) 5.162 29.001 ( 0.182 0.182 0.000) 0.257 29.477 ( -7.029 -7.029 -0.000) 9.941 30.455 ( 11.742 11.742 0.000) 16.605 31.433 ( 3.970 3.970 0.000) 5.614 31.454 ( 4.462 4.462 0.000) 6.310 32.227 ( -12.424 -12.424 -0.000) 17.570 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.892 ( 16.203 16.203 0.000) 22.914 3.416 ( -2.993 -2.993 -0.000) 4.232 3.699 ( 10.960 10.960 0.000) 15.500 3.836 ( 20.951 20.951 0.000) 29.629 4.198 ( -5.914 -5.914 -0.000) 8.364 4.447 ( -7.166 -7.166 -0.000) 10.134 4.915 ( 13.045 13.045 0.000) 18.449 5.422 ( -10.645 -10.645 -0.000) 15.055 6.038 ( 8.699 8.699 0.000) 12.302 6.043 ( 11.799 11.799 0.000) 16.686 6.409 ( -8.164 -8.164 -0.000) 11.546 6.634 ( -15.295 -15.295 -0.000) 21.630 8.170 ( 6.190 6.190 0.000) 8.755 8.483 ( -8.240 -8.240 -0.000) 11.653 9.070 ( 7.002 7.002 0.000) 9.902 9.222 ( 4.804 4.804 0.000) 6.793 9.449 ( -10.296 -10.296 -0.000) 14.561 9.461 ( -6.424 -6.424 -0.000) 9.085 10.509 ( 12.526 12.526 0.000) 17.714 11.046 ( -12.589 -12.589 -0.000) 17.803 14.993 ( 10.615 10.615 0.000) 15.012 15.212 ( 6.877 6.877 0.000) 9.726 15.418 ( -9.572 -9.572 -0.000) 13.537 15.555 ( -9.438 -9.438 -0.000) 13.347 15.997 ( 8.815 8.815 0.000) 12.466 16.345 ( -7.262 -7.262 -0.000) 10.269 18.561 ( 2.113 2.113 0.000) 2.988 18.657 ( -2.563 -2.563 -0.000) 3.625 28.690 ( 2.175 2.175 0.000) 3.075 28.821 ( -3.787 -3.787 -0.000) 5.356 29.052 ( 2.448 2.448 0.000) 3.461 29.214 ( -5.225 -5.225 -0.000) 7.389 31.014 ( 14.573 14.573 0.000) 20.609 31.568 ( 2.050 2.050 0.000) 2.899 31.583 ( 1.426 1.426 0.000) 2.017 31.642 ( -14.983 -14.983 -0.000) 21.190 ======================= Grid point 7 (5/90) ======================= q-point: ( 0.13 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 0.000 8.071 29.599) 30.680 1.275 ( 0.000 35.297 24.645) 43.050 1.994 ( 0.000 32.732 58.245) 66.812 3.585 ( 0.000 9.581 4.980) 10.798 3.958 ( -0.000 6.410 -1.214) 6.524 3.989 ( -0.000 8.709 -1.379) 8.817 4.340 ( 0.000 -2.897 11.279) 11.645 5.366 ( -0.000 2.603 -11.444) 11.736 5.435 ( -0.000 5.196 -8.050) 9.581 6.136 ( 0.000 0.095 7.733) 7.734 6.458 ( -0.000 20.279 -24.590) 31.873 6.866 ( 0.000 -1.874 2.360) 3.013 8.772 ( 0.000 -13.332 1.075) 13.375 8.918 ( -0.000 0.044 -0.428) 0.430 9.067 ( -0.000 -3.636 -7.180) 8.048 9.381 ( 0.000 2.269 2.693) 3.521 9.676 ( 0.000 -24.581 27.497) 36.882 10.053 ( 0.000 0.441 3.862) 3.887 10.590 ( 0.000 -19.308 8.459) 21.079 11.877 ( -0.000 -5.492 -3.702) 6.623 14.060 ( -0.000 3.563 -2.959) 4.632 14.831 ( 0.000 -0.275 3.310) 3.321 15.173 ( -0.000 18.523 -7.237) 19.886 15.993 ( -0.000 -5.963 -14.323) 15.515 16.541 ( -0.000 0.597 -4.040) 4.084 16.543 ( -0.000 -2.335 -2.320) 3.292 18.834 ( 0.000 -22.589 24.373) 33.231 19.087 ( 0.000 -0.942 13.320) 13.353 28.727 ( 0.000 -1.820 1.395) 2.294 29.051 ( -0.000 -2.525 -6.036) 6.543 29.064 ( 0.000 -1.180 4.042) 4.211 29.825 ( -0.000 21.533 -20.563) 29.775 29.887 ( -0.000 1.527 -3.190) 3.536 29.900 ( -0.000 20.323 -20.847) 29.113 31.191 ( -0.000 3.206 -4.213) 5.294 34.038 ( 0.000 -42.642 40.499) 58.809 ======================= Grid point 8 (6/90) ======================= q-point: ( 0.13 -0.01 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 38.251 12.103 10.848) 41.561 2.115 ( 18.022 25.010 24.547) 39.406 2.918 ( 4.393 43.129 29.783) 52.597 3.916 ( 7.760 11.417 0.094) 13.804 4.172 ( -4.992 -2.660 7.096) 9.075 4.252 ( 6.620 12.122 2.220) 13.989 4.268 ( 4.435 7.490 1.748) 8.878 5.491 ( 3.297 3.894 -9.581) 10.855 5.555 ( 4.510 2.381 -5.338) 7.383 6.042 ( -7.877 0.167 6.202) 10.027 6.776 ( -1.322 -3.718 -3.619) 5.354 6.813 ( 2.783 1.980 -25.064) 25.295 8.388 ( -6.697 -10.080 10.994) 16.351 8.836 ( -4.491 -2.522 -4.789) 7.033 8.965 ( -0.937 -3.381 0.348) 3.526 9.238 ( -3.090 -3.065 16.000) 16.581 9.646 ( 12.168 -2.106 7.275) 14.332 9.959 ( -7.754 0.326 3.608) 8.559 10.228 ( -1.962 -12.592 4.917) 13.660 11.655 ( -5.204 -10.252 -3.206) 11.936 14.275 ( 5.327 10.259 -7.732) 13.907 14.887 ( 5.194 -0.067 2.464) 5.749 15.497 ( 0.005 12.560 -4.949) 13.500 15.779 ( -2.825 -10.290 -10.196) 14.759 16.335 ( -6.062 -9.535 5.906) 12.749 16.553 ( -1.039 -0.130 -4.715) 4.830 18.582 ( -0.383 -1.876 13.533) 13.668 19.000 ( -5.200 -1.013 12.357) 13.445 28.658 ( -1.964 -1.636 -0.178) 2.562 28.952 ( -2.565 -4.060 -7.161) 8.622 29.052 ( 1.511 -1.356 5.169) 5.554 29.673 ( -7.576 -4.220 1.983) 8.896 30.128 ( 11.959 4.374 -5.024) 13.689 30.629 ( 8.503 16.922 -40.530) 44.736 31.319 ( 5.050 3.467 -2.171) 6.499 33.196 ( -14.850 -18.560 39.229) 45.869 ======================= Grid point 9 (7/90) ======================= q-point: ( 0.13 -0.01 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.594 ( 27.321 16.046 5.138) 32.098 3.015 ( 31.164 11.056 17.767) 37.538 3.805 ( -0.397 21.739 15.728) 26.835 3.868 ( -6.892 3.074 5.280) 9.210 4.243 ( 2.861 -0.534 3.751) 4.748 4.468 ( 7.046 -1.158 2.097) 7.442 4.719 ( 6.575 16.878 0.463) 18.119 5.555 ( -4.576 -2.093 -6.103) 7.910 5.733 ( 8.680 2.523 -4.835) 10.251 5.929 ( -4.345 6.538 -4.114) 8.863 6.580 ( -4.208 -8.299 0.602) 9.325 6.721 ( -5.886 -5.784 -10.841) 13.624 8.228 ( -0.743 2.243 9.524) 9.813 8.637 ( -5.216 -6.422 -1.280) 8.372 8.966 ( 2.355 3.030 0.910) 3.944 9.192 ( 0.137 0.218 4.516) 4.523 9.636 ( -3.709 -5.809 4.487) 8.224 9.721 ( -4.833 -11.670 7.930) 14.914 10.260 ( 9.666 8.985 -0.112) 13.197 11.251 ( -9.151 -13.221 -2.244) 16.235 14.647 ( 8.639 9.781 -9.130) 15.926 15.036 ( 6.458 1.844 -1.726) 6.934 15.482 ( -1.441 -11.740 -3.355) 12.295 15.675 ( -3.933 2.510 -7.039) 8.445 16.060 ( -3.557 -0.060 9.063) 9.737 16.459 ( -6.158 -1.690 -2.734) 6.946 18.611 ( 1.350 1.998 7.688) 8.058 18.856 ( -5.675 -1.307 10.750) 12.226 28.612 ( -0.417 0.107 -3.367) 3.394 28.797 ( -3.724 -3.757 -7.602) 9.262 29.087 ( 3.110 0.466 6.904) 7.587 29.422 ( -6.042 -5.450 6.018) 10.120 30.505 ( 14.439 3.426 -11.578) 18.822 30.971 ( 1.509 6.786 -32.168) 32.911 31.519 ( 10.349 -0.509 4.403) 11.258 32.593 ( -18.418 -5.871 30.092) 35.766 ======================= Grid point 10 (8/90) ======================= q-point: ( 0.13 -0.01 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.294 ( 1.599 -1.598 8.086) 8.396 3.376 ( -1.328 1.328 10.383) 10.552 3.827 ( 10.566 -10.566 2.891) 15.219 3.880 ( 13.064 -13.063 8.978) 20.541 4.351 ( -5.255 5.255 2.033) 7.704 4.473 ( -6.712 6.712 11.707) 15.072 5.163 ( -1.651 1.651 -3.261) 4.011 5.256 ( -5.672 5.672 0.989) 8.082 5.961 ( 0.973 -0.973 -14.265) 14.331 6.027 ( -2.218 2.218 -16.968) 17.255 6.349 ( 4.653 -4.653 5.056) 8.299 6.537 ( -4.072 4.072 7.460) 9.424 8.369 ( 0.161 -0.161 4.421) 4.427 8.399 ( -1.253 1.253 5.135) 5.433 9.129 ( 0.735 -0.735 -3.294) 3.454 9.169 ( -0.836 0.836 -3.346) 3.549 9.487 ( 0.761 -0.761 8.497) 8.565 9.488 ( 0.691 -0.691 10.294) 10.340 10.699 ( 3.757 -3.757 -3.489) 6.357 10.790 ( -0.577 0.577 0.887) 1.205 14.948 ( 3.731 -3.731 -8.509) 10.012 15.068 ( -0.831 0.831 -12.816) 12.870 15.406 ( 3.924 -3.924 6.221) 8.336 15.487 ( 0.249 -0.249 -0.755) 0.833 16.173 ( -1.597 1.597 -1.948) 2.983 16.283 ( -5.619 5.619 3.660) 8.749 18.677 ( 0.498 -0.498 6.703) 6.740 18.750 ( -3.009 3.009 9.947) 10.819 28.639 ( 0.793 -0.793 -6.719) 6.812 28.684 ( -1.270 1.270 -5.819) 6.089 29.198 ( 1.398 -1.398 7.518) 7.774 29.225 ( 0.081 -0.081 7.735) 7.735 30.741 ( 7.556 -7.556 -21.106) 23.657 31.030 ( -3.987 3.987 -25.278) 25.899 31.659 ( 12.739 -12.739 13.204) 22.336 32.287 ( -14.495 14.495 23.871) 31.465 ======================= Grid point 15 (9/90) ======================= q-point: ( 0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 0.000 7.293 26.314) 27.306 2.480 ( 0.000 31.111 22.872) 38.614 3.664 ( 0.000 21.544 37.307) 43.081 3.772 ( -0.000 4.578 -5.726) 7.331 4.221 ( 0.000 13.043 5.838) 14.290 4.228 ( 0.000 15.866 5.221) 16.703 4.529 ( 0.000 -3.721 13.529) 14.031 5.210 ( -0.000 2.522 -7.237) 7.664 5.460 ( -0.000 6.897 -0.952) 6.962 6.269 ( -0.000 -1.230 -12.643) 12.703 6.283 ( 0.000 1.960 3.125) 3.689 6.871 ( 0.000 -3.669 3.631) 5.162 8.507 ( -0.000 -8.419 -2.239) 8.712 8.848 ( -0.000 -2.873 -5.035) 5.797 8.907 ( -0.000 0.027 -0.513) 0.514 9.561 ( 0.000 5.708 6.279) 8.486 9.647 ( 0.000 -13.678 6.661) 15.214 10.143 ( 0.000 -0.464 3.928) 3.955 10.279 ( -0.000 -14.877 -2.666) 15.114 11.611 ( -0.000 -9.298 -5.989) 11.060 14.108 ( -0.000 6.574 -2.720) 7.114 14.914 ( 0.000 -0.515 4.985) 5.012 15.424 ( -0.000 10.568 -4.954) 11.672 15.533 ( -0.000 -3.921 -11.734) 12.371 16.387 ( -0.000 -6.159 -3.147) 6.916 16.450 ( -0.000 1.136 -5.863) 5.972 18.896 ( 0.000 -8.985 12.647) 15.514 19.368 ( 0.000 -0.531 13.482) 13.492 28.718 ( 0.000 -2.179 1.415) 2.598 28.848 ( -0.000 -4.460 -4.974) 6.681 29.140 ( 0.000 -2.199 6.253) 6.628 29.818 ( -0.000 -0.754 -0.776) 1.082 29.842 ( -0.000 2.776 -5.201) 5.895 29.881 ( -0.000 18.438 -19.917) 27.141 31.171 ( -0.000 4.380 -5.224) 6.817 33.986 ( 0.000 -21.294 18.900) 28.472 ======================= Grid point 16 (10/90) ======================= q-point: ( 0.27 -0.02 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.102 ( 30.649 8.396 17.343) 36.203 3.113 ( 7.209 20.909 21.617) 30.926 3.920 ( 4.105 7.632 -6.674) 10.938 4.064 ( -0.229 2.067 4.728) 5.165 4.411 ( 2.544 -1.094 5.687) 6.326 4.544 ( 0.918 12.855 29.258) 31.970 4.631 ( 3.814 16.728 2.139) 17.291 5.341 ( 4.790 3.064 -9.225) 10.837 5.565 ( 1.569 2.838 1.041) 3.406 6.021 ( -12.102 -2.194 -8.937) 15.204 6.438 ( 4.693 -1.778 -5.455) 7.413 6.779 ( -1.573 -2.131 4.448) 5.176 8.413 ( -0.800 0.023 2.071) 2.221 8.669 ( -6.397 -2.533 -2.882) 7.459 8.967 ( 2.221 0.903 1.451) 2.803 9.356 ( -2.710 -7.541 4.976) 9.432 9.751 ( 4.452 0.257 7.065) 8.355 9.912 ( -3.017 -11.435 2.653) 12.120 10.155 ( 1.965 0.340 1.075) 2.265 11.336 ( -4.898 -11.592 -3.709) 13.120 14.337 ( 4.153 10.045 -7.016) 12.937 14.937 ( 2.892 -0.921 2.734) 4.085 15.335 ( -0.118 -8.195 -11.114) 13.809 15.638 ( -2.804 5.426 -2.192) 6.489 16.219 ( -0.945 -6.310 1.239) 6.500 16.471 ( -1.145 1.496 -4.443) 4.826 18.795 ( 0.319 -1.148 10.269) 10.338 19.275 ( -6.677 -0.543 13.777) 15.320 28.619 ( -3.948 -1.782 -0.916) 4.428 28.729 ( -3.849 -2.485 -5.096) 6.853 29.158 ( 5.087 -1.655 7.458) 9.179 29.648 ( -6.280 -3.278 2.517) 7.518 30.040 ( 8.112 2.349 -9.200) 12.488 30.282 ( 6.041 10.835 -23.104) 26.224 31.323 ( 9.224 0.489 -1.885) 9.427 33.501 ( -13.278 -9.666 21.391) 26.969 ======================= Grid point 17 (11/90) ======================= q-point: ( 0.27 -0.02 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.987 ( 33.371 8.181 9.025) 35.525 3.592 ( 9.070 0.934 12.841) 15.749 3.780 ( -6.550 -9.269 2.900) 11.714 4.071 ( 1.881 -9.846 7.784) 12.691 4.370 ( 3.542 -0.991 -0.495) 3.712 4.865 ( -0.293 10.722 15.149) 18.562 5.052 ( 4.948 11.127 5.526) 13.373 5.443 ( -3.385 2.219 -2.783) 4.912 5.667 ( -0.849 5.411 -8.483) 10.098 5.762 ( -7.471 0.163 -12.536) 14.595 6.366 ( 1.792 -7.901 1.304) 8.206 6.759 ( -2.642 3.195 5.529) 6.911 8.428 ( 0.392 1.088 3.370) 3.563 8.531 ( -2.083 -2.186 -0.032) 3.020 9.067 ( 1.716 3.956 1.757) 4.656 9.201 ( -2.194 -2.103 0.878) 3.163 9.670 ( -2.896 -5.041 6.614) 8.806 9.696 ( -1.833 -2.936 7.363) 8.136 10.390 ( 11.621 3.588 -2.895) 12.502 10.963 ( -7.977 -8.732 0.503) 11.838 14.645 ( 6.473 7.485 -9.195) 13.508 14.897 ( -2.707 -5.365 -5.289) 8.005 15.282 ( 6.722 -1.331 -3.938) 7.903 15.529 ( -3.048 -7.343 0.337) 7.957 16.166 ( -1.573 2.390 -0.827) 2.978 16.461 ( -3.611 2.750 0.058) 4.539 18.823 ( 1.297 0.905 8.853) 8.993 19.124 ( -7.604 2.136 12.889) 15.116 28.526 ( -2.139 -0.369 -3.780) 4.359 28.622 ( -3.781 0.735 -4.825) 6.174 29.268 ( 6.038 0.693 8.228) 10.229 29.449 ( -3.701 -5.258 6.588) 9.206 30.213 ( 5.843 -1.066 -14.922) 16.061 30.531 ( 2.207 4.010 -22.522) 22.983 31.524 ( 16.310 -9.204 4.284) 19.211 33.110 ( -18.171 6.430 19.379) 27.333 ======================= Grid point 21 (12/90) ======================= q-point: ( 0.27 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( -14.788 14.788 25.187) 32.737 1.928 ( -21.423 21.423 21.370) 37.074 3.384 ( -8.153 8.153 48.945) 50.284 3.796 ( -7.648 7.648 10.023) 14.746 3.970 ( -6.502 6.502 -5.799) 10.871 4.093 ( -10.118 10.118 5.466) 15.317 4.560 ( 4.436 -4.436 12.565) 14.044 5.266 ( -3.898 3.898 -7.855) 9.596 5.298 ( -5.030 5.030 -1.167) 7.208 6.157 ( 4.130 -4.130 1.272) 5.978 6.367 ( -4.576 4.576 -4.673) 7.983 6.910 ( 2.104 -2.104 3.666) 4.721 8.695 ( 8.747 -8.747 0.625) 12.386 8.736 ( 3.233 -3.233 -10.237) 11.211 8.970 ( -0.871 0.871 -1.527) 1.962 9.478 ( -1.518 1.518 5.766) 6.153 9.903 ( 5.303 -5.303 3.966) 8.484 10.073 ( 3.893 -3.893 5.006) 7.441 10.481 ( 4.788 -4.788 -7.813) 10.339 11.710 ( 5.056 -5.056 -6.768) 9.846 14.055 ( -1.410 1.410 0.395) 2.033 14.949 ( -1.067 1.067 3.958) 4.236 15.218 ( -8.331 8.331 0.616) 11.798 15.598 ( 3.127 -3.127 -17.227) 17.786 16.433 ( -0.109 0.109 -5.706) 5.708 16.450 ( 0.373 -0.373 -5.045) 5.073 19.064 ( 8.730 -8.730 11.100) 16.602 19.324 ( 2.619 -2.619 14.088) 14.567 28.718 ( 3.155 -3.155 1.406) 4.678 28.901 ( 3.913 -3.913 -4.506) 7.136 29.203 ( -0.521 0.521 7.258) 7.296 29.615 ( -11.966 11.966 -14.542) 22.312 29.751 ( -0.409 0.409 -1.508) 1.615 29.906 ( -5.340 5.340 -5.746) 9.489 31.131 ( -5.312 5.312 -6.133) 9.698 34.249 ( 18.852 -18.852 14.122) 30.170 ======================= Grid point 22 (13/90) ======================= q-point: ( 0.40 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( 0.000 5.162 19.197) 19.879 3.463 ( 0.000 20.995 15.751) 26.246 3.605 ( -0.000 0.443 -12.436) 12.444 4.120 ( -0.000 3.030 0.004) 3.030 4.496 ( 0.000 -5.321 3.918) 6.608 4.648 ( 0.000 11.445 3.320) 11.917 5.175 ( -0.000 2.175 -1.565) 2.679 5.180 ( 0.000 10.933 27.527) 29.619 5.624 ( 0.000 3.329 4.363) 5.488 5.942 ( -0.000 -4.773 -9.270) 10.427 6.325 ( -0.000 0.529 -1.358) 1.458 6.880 ( 0.000 -1.948 3.182) 3.731 8.362 ( -0.000 -0.428 -3.604) 3.629 8.806 ( 0.000 2.481 1.716) 3.017 8.903 ( -0.000 0.283 -0.216) 0.356 9.392 ( -0.000 -11.260 -3.682) 11.847 9.850 ( 0.000 7.084 7.128) 10.050 9.941 ( -0.000 -9.603 -2.479) 9.918 10.163 ( 0.000 -2.783 0.450) 2.819 11.304 ( -0.000 -7.589 -4.032) 8.594 14.191 ( -0.000 5.453 -2.526) 6.010 15.001 ( 0.000 -0.475 3.913) 3.942 15.108 ( -0.000 -4.603 -8.765) 9.900 15.659 ( -0.000 5.534 0.058) 5.534 16.209 ( -0.000 -4.307 -1.654) 4.614 16.360 ( -0.000 1.037 -4.562) 4.679 18.975 ( 0.000 -2.706 6.329) 6.883 19.589 ( 0.000 -0.317 7.882) 7.888 28.637 ( -0.000 -3.448 -1.863) 3.920 28.755 ( 0.000 -0.174 0.080) 0.191 29.220 ( 0.000 -2.234 5.581) 6.011 29.780 ( 0.000 -2.107 -0.009) 2.107 29.791 ( -0.000 2.761 -5.076) 5.778 29.835 ( -0.000 8.072 -10.443) 13.199 31.149 ( -0.000 1.690 -3.129) 3.556 33.964 ( 0.000 -8.250 9.070) 12.261 ======================= Grid point 23 (14/90) ======================= q-point: ( 0.40 -0.03 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 25.276 4.799 13.294) 28.960 3.600 ( 0.888 1.636 -6.929) 7.175 3.842 ( 6.263 -7.043 1.179) 9.499 4.025 ( 1.159 -4.224 1.729) 4.709 4.394 ( 2.413 -6.551 7.961) 10.589 4.852 ( 1.419 5.567 -4.887) 7.542 5.285 ( 1.011 7.199 -5.050) 8.852 5.393 ( 1.854 8.290 17.344) 19.313 5.680 ( -0.277 1.962 3.288) 3.839 5.788 ( -9.229 -0.294 -6.234) 11.141 6.323 ( 2.519 -4.585 -0.363) 5.244 6.880 ( -0.684 2.732 3.034) 4.140 8.380 ( 2.982 -1.512 -2.635) 4.257 8.638 ( -9.563 -0.948 -0.299) 9.615 9.060 ( 5.228 0.851 1.630) 5.542 9.235 ( 0.089 -1.769 0.764) 1.929 9.784 ( -0.906 -1.907 3.004) 3.672 9.958 ( -4.934 0.967 7.784) 9.267 10.139 ( 6.851 -1.439 -2.765) 7.527 11.122 ( -4.620 -4.233 1.867) 6.538 14.345 ( 3.987 4.032 -7.683) 9.549 14.940 ( -3.356 -1.712 1.342) 3.999 15.081 ( 3.847 -1.439 -2.871) 5.011 15.597 ( -2.164 -6.778 1.004) 7.186 16.185 ( -1.119 1.767 -0.449) 2.140 16.416 ( 2.165 1.608 -4.237) 5.022 18.970 ( 0.503 1.201 6.278) 6.412 19.512 ( -6.462 0.730 8.005) 10.314 28.550 ( -3.494 -0.199 -0.843) 3.600 28.678 ( -6.878 1.230 -0.652) 7.017 29.276 ( 7.631 -1.285 6.326) 9.995 29.622 ( -3.534 -4.725 2.437) 6.383 29.883 ( 2.018 1.478 -8.475) 8.836 30.063 ( 5.707 3.939 -12.884) 14.632 31.243 ( 11.623 -5.518 -0.729) 12.887 33.767 ( -12.057 2.959 11.388) 16.847 ======================= Grid point 24 (15/90) ======================= q-point: (-0.60 -0.03 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.282 ( 14.599 -14.599 4.869) 21.213 3.306 ( 12.882 -12.882 8.438) 20.077 3.681 ( 1.139 -1.139 -8.037) 8.197 4.093 ( 6.497 -6.497 -10.071) 13.633 4.361 ( 2.944 -2.944 18.914) 19.366 4.928 ( -0.036 0.036 -8.897) 8.897 5.465 ( -4.923 4.923 -12.465) 14.277 5.534 ( 0.611 -0.611 14.843) 14.868 5.571 ( -5.305 5.305 1.022) 7.571 5.714 ( -6.007 6.007 -1.804) 8.685 6.277 ( 5.349 -5.349 3.093) 8.172 6.916 ( -2.537 2.537 2.597) 4.429 8.413 ( 1.987 -1.987 -0.998) 2.982 8.495 ( -0.969 0.969 -2.416) 2.778 9.081 ( 1.398 -1.398 -1.332) 2.383 9.287 ( -1.045 1.045 5.373) 5.572 9.809 ( -3.966 3.966 7.281) 9.190 9.821 ( -2.056 2.056 4.495) 5.353 10.242 ( 6.995 -6.995 -3.824) 10.606 11.007 ( -3.435 3.435 6.276) 7.936 14.450 ( 2.461 -2.461 -10.880) 11.423 14.870 ( -2.383 2.383 3.566) 4.906 15.135 ( 2.234 -2.234 -5.036) 5.945 15.459 ( 4.546 -4.546 3.629) 7.383 16.193 ( -2.293 2.293 -0.608) 3.299 16.465 ( -0.009 0.009 -3.270) 3.270 19.002 ( -0.395 0.395 6.650) 6.674 19.431 ( -5.510 5.510 7.469) 10.794 28.512 ( -3.355 3.355 0.115) 4.746 28.603 ( -3.880 3.880 -1.895) 5.805 29.415 ( 3.131 -3.131 5.644) 7.173 29.468 ( 3.302 -3.302 5.161) 6.961 29.923 ( 0.587 -0.587 -10.024) 10.058 30.171 ( 1.191 -1.191 -14.272) 14.371 31.325 ( 13.765 -13.765 1.302) 19.511 33.657 ( -13.306 13.306 11.734) 22.177 ======================= Grid point 27 (16/90) ======================= q-point: ( 0.40 -0.03 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( -4.599 24.198 20.196) 31.852 2.954 ( -29.409 4.178 17.102) 34.275 3.664 ( -1.991 5.041 -7.119) 8.947 3.987 ( -8.862 3.463 -5.115) 10.802 4.448 ( -11.632 5.728 9.418) 16.025 4.620 ( 5.210 0.940 7.929) 9.535 4.904 ( -13.117 1.147 30.708) 33.412 5.230 ( 0.402 4.548 3.353) 5.665 5.516 ( -7.260 1.276 4.563) 8.669 5.991 ( 7.891 -7.396 -5.237) 12.016 6.340 ( -2.249 3.470 -3.544) 5.446 6.926 ( 3.400 -1.790 3.304) 5.067 8.429 ( 4.097 1.898 -5.189) 6.879 8.616 ( 0.116 -9.915 -2.074) 10.130 8.978 ( -0.583 2.911 0.863) 3.092 9.581 ( 6.716 -3.718 -0.159) 7.678 9.793 ( -2.874 6.590 -0.673) 7.221 10.065 ( 5.051 -6.079 -0.619) 7.928 10.232 ( 4.486 0.198 -3.356) 5.606 11.416 ( 7.362 -4.555 -7.517) 11.465 14.133 ( -3.532 2.951 1.678) 4.898 15.008 ( 0.851 -0.489 1.505) 1.797 15.210 ( 3.631 1.086 -10.185) 10.867 15.449 ( -9.642 -0.585 0.204) 9.662 16.312 ( 2.852 0.726 -3.701) 4.728 16.356 ( -0.956 0.953 -2.942) 3.237 19.071 ( 6.138 -1.276 5.464) 8.316 19.527 ( 1.378 -5.711 8.300) 10.169 28.664 ( 3.993 -4.534 -0.554) 6.067 28.722 ( 4.080 -5.421 -2.241) 7.146 29.333 ( 1.140 5.024 4.997) 7.177 29.591 ( -6.632 -0.969 -5.258) 8.519 29.769 ( -3.206 2.186 -2.409) 4.567 29.888 ( -3.178 5.856 -3.782) 7.662 31.164 ( -8.046 9.747 -4.427) 13.392 34.081 ( 15.503 -12.733 5.965) 20.930 ======================= Grid point 29 (17/90) ======================= q-point: (-0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( -0.000 -0.368 -3.070) 3.092 3.438 ( 0.000 0.299 0.461) 0.550 3.708 ( -0.000 -12.584 -7.562) 14.681 4.087 ( 0.000 -7.136 2.695) 7.628 4.508 ( 0.000 4.314 3.596) 5.616 4.729 ( -0.000 -3.287 -4.442) 5.526 5.194 ( -0.000 2.665 -2.676) 3.777 5.550 ( -0.000 -2.876 -3.813) 4.776 5.694 ( -0.000 -1.086 -2.896) 3.093 5.820 ( 0.000 4.000 1.686) 4.341 6.296 ( 0.000 -1.776 0.961) 2.019 6.918 ( -0.000 2.173 -0.245) 2.187 8.313 ( 0.000 -0.712 0.437) 0.835 8.841 ( -0.000 -4.039 -1.182) 4.209 8.904 ( -0.000 0.207 -0.269) 0.339 9.285 ( 0.000 5.643 4.761) 7.383 9.880 ( 0.000 3.968 3.081) 5.024 9.974 ( -0.000 -5.272 -4.608) 7.002 10.136 ( 0.000 2.870 3.342) 4.405 11.226 ( 0.000 1.911 3.277) 3.793 14.191 ( -0.000 -0.387 -2.608) 2.637 14.995 ( 0.000 1.069 1.874) 2.157 15.043 ( 0.000 -0.024 0.296) 0.297 15.653 ( 0.000 -6.805 0.995) 6.877 16.186 ( -0.000 3.201 0.162) 3.205 16.315 ( -0.000 0.097 -0.649) 0.656 19.039 ( 0.000 2.067 0.367) 2.099 19.672 ( 0.000 0.135 0.069) 0.151 28.603 ( 0.000 1.219 1.392) 1.851 28.764 ( -0.000 1.359 -0.732) 1.543 29.271 ( 0.000 -0.521 1.722) 1.799 29.711 ( 0.000 -6.300 2.057) 6.627 29.750 ( -0.000 0.733 -2.106) 2.230 29.811 ( -0.000 3.206 -3.356) 4.641 31.105 ( 0.000 -3.461 0.850) 3.564 34.039 ( 0.000 4.775 1.670) 5.059 ======================= Grid point 30 (18/90) ======================= q-point: (-0.46 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.703 ( 23.168 -1.024 -8.746) 24.785 3.260 ( 1.073 -25.420 -10.853) 27.661 3.541 ( 6.391 -2.151 1.827) 6.987 3.877 ( 1.939 -11.328 3.177) 11.924 4.631 ( 0.110 4.630 7.129) 8.502 4.659 ( 3.981 -6.168 -10.947) 13.180 5.267 ( -0.892 2.933 -9.680) 10.154 5.502 ( 5.041 -3.560 -10.943) 12.563 5.621 ( -1.126 -4.726 -6.227) 7.898 5.889 ( -6.589 8.640 4.032) 11.590 6.266 ( 2.508 -3.490 3.394) 5.476 6.972 ( -1.361 3.407 -0.797) 3.755 8.346 ( 2.750 0.923 1.657) 3.341 8.593 ( -9.767 -0.390 0.455) 9.785 9.003 ( 3.574 -1.277 -1.456) 4.065 9.435 ( 1.358 4.441 10.230) 11.235 9.841 ( 1.138 -3.884 -3.679) 5.469 10.019 ( -1.584 4.809 3.207) 5.993 10.162 ( -1.011 1.359 4.181) 4.511 11.251 ( -3.862 4.373 8.088) 9.973 14.213 ( 2.440 -0.921 -6.038) 6.577 15.001 ( -2.414 2.184 2.318) 3.997 15.067 ( 1.781 0.053 3.122) 3.595 15.447 ( 1.283 -9.613 1.190) 9.771 16.241 ( -1.044 1.981 1.800) 2.873 16.358 ( 2.432 0.083 -2.636) 3.588 19.106 ( -0.527 3.534 1.946) 4.068 19.623 ( -5.158 2.157 -0.599) 5.622 28.623 ( -3.195 4.964 2.511) 6.415 28.710 ( -7.331 2.606 -0.233) 7.784 29.356 ( 7.562 -0.265 2.649) 8.017 29.534 ( -0.923 -7.633 1.739) 7.882 29.779 ( 0.304 0.533 -3.638) 3.689 29.901 ( 4.003 -0.848 -5.543) 6.889 31.090 ( 9.915 -9.202 2.094) 13.689 34.094 ( -10.704 11.601 4.417) 16.391 ======================= Grid point 33 (19/90) ======================= q-point: ( 0.54 -0.04 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.720 ( -0.444 23.640 3.183) 23.857 3.473 ( -0.826 3.269 0.579) 3.421 3.790 ( -12.479 6.941 5.851) 15.432 4.076 ( -6.273 -0.948 -2.857) 6.958 4.534 ( 3.596 2.363 -3.255) 5.395 4.757 ( -2.557 2.423 4.037) 5.358 5.199 ( 2.318 0.256 2.629) 3.514 5.571 ( -1.387 1.713 3.439) 4.085 5.682 ( -1.317 -1.207 2.396) 2.988 5.742 ( 3.811 -6.896 -1.449) 8.011 6.333 ( -2.192 3.555 -1.279) 4.368 6.907 ( 2.139 -1.011 0.424) 2.403 8.351 ( -0.949 3.387 -0.389) 3.539 8.628 ( -1.567 -10.226 0.273) 10.349 9.052 ( -3.116 4.604 2.019) 5.914 9.296 ( 6.754 0.605 -4.791) 8.302 9.833 ( 2.269 -1.490 -1.983) 3.361 10.024 ( -2.986 -3.177 2.643) 5.098 10.127 ( 1.706 4.516 -2.511) 5.441 11.175 ( 2.199 -4.746 -3.216) 6.140 14.237 ( -0.876 4.231 2.539) 5.012 14.962 ( 1.177 -3.055 -1.361) 3.545 15.067 ( -0.001 2.219 -0.854) 2.377 15.609 ( -4.723 -3.899 -0.154) 6.126 16.202 ( 1.371 1.803 -1.573) 2.757 16.351 ( 0.317 2.779 1.241) 3.060 19.043 ( 1.883 0.364 -0.293) 1.940 19.596 ( 0.527 -6.729 0.079) 6.750 28.554 ( 1.590 -4.054 -1.069) 4.483 28.668 ( 1.175 -7.365 0.299) 7.464 29.361 ( -0.160 6.749 -1.019) 6.828 29.646 ( -2.610 -2.779 -0.317) 3.826 29.782 ( -0.721 1.536 0.660) 1.820 29.900 ( 0.607 5.693 2.518) 6.255 31.248 ( -4.575 13.529 -1.122) 14.326 33.900 ( 5.480 -12.931 -1.302) 14.104 ======================= Grid point 34 (20/90) ======================= q-point: ( 0.54 -0.04 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.199 ( -13.571 13.571 12.783) 23.059 3.370 ( -15.368 15.368 4.424) 22.179 3.649 ( -4.625 4.625 -4.963) 8.210 3.972 ( -6.538 6.538 -1.067) 9.307 4.624 ( 0.922 -0.922 -5.123) 5.286 4.754 ( -4.324 4.324 7.690) 9.825 5.242 ( 1.923 -1.923 7.499) 7.977 5.595 ( -2.546 2.546 10.749) 11.336 5.612 ( -0.735 0.735 -1.551) 1.868 5.712 ( 8.937 -8.937 -1.829) 12.770 6.345 ( -4.847 4.847 -3.360) 7.634 6.930 ( 2.631 -2.631 1.195) 3.909 8.409 ( -2.184 2.184 -1.526) 3.446 8.458 ( 1.654 -1.654 0.856) 2.490 9.046 ( -1.276 1.276 1.815) 2.559 9.415 ( 3.969 -3.969 -6.131) 8.313 9.868 ( -0.142 0.142 -0.927) 0.948 9.920 ( 5.431 -5.431 -2.983) 8.240 10.204 ( -4.311 4.311 0.056) 6.097 11.144 ( 5.889 -5.889 -6.674) 10.673 14.284 ( -3.989 3.989 5.118) 7.617 14.936 ( 3.546 -3.546 -2.312) 5.522 15.106 ( -1.728 1.728 -2.725) 3.660 15.479 ( -1.644 1.644 0.940) 2.508 16.238 ( -0.721 0.721 -4.201) 4.323 16.396 ( -1.067 1.067 2.840) 3.216 19.086 ( 1.345 -1.345 -0.963) 2.131 19.503 ( 5.412 -5.412 0.747) 7.690 28.539 ( 4.590 -4.590 -2.313) 6.891 28.576 ( 4.521 -4.521 0.767) 6.440 29.480 ( -2.187 2.187 0.007) 3.093 29.545 ( -3.185 3.185 -2.414) 5.110 29.795 ( -1.354 1.354 1.828) 2.648 29.969 ( -1.967 1.967 4.382) 5.190 31.370 ( -15.412 15.412 -2.735) 21.967 33.804 ( 15.588 -15.588 -2.215) 22.155 ======================= Grid point 36 (21/90) ======================= q-point: (-0.33 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( -0.000 -4.408 -22.415) 22.845 2.916 ( -0.000 -30.087 -18.871) 35.515 3.600 ( 0.000 0.263 9.577) 9.580 3.952 ( 0.000 -10.518 2.242) 10.754 4.385 ( -0.000 -13.017 -9.435) 16.077 4.598 ( -0.000 3.639 -12.428) 12.950 4.915 ( -0.000 -12.389 -29.392) 31.896 5.162 ( -0.000 0.495 -2.404) 2.454 5.506 ( -0.000 -7.988 -4.671) 9.253 6.082 ( 0.000 7.165 6.808) 9.883 6.292 ( 0.000 -2.019 1.664) 2.616 6.945 ( -0.000 3.578 -3.096) 4.732 8.407 ( 0.000 4.387 6.105) 7.518 8.780 ( 0.000 0.389 1.494) 1.544 8.904 ( -0.000 0.330 -0.184) 0.378 9.640 ( 0.000 11.465 7.224) 13.551 9.696 ( -0.000 -7.205 -6.513) 9.712 10.149 ( 0.000 8.671 7.256) 11.307 10.209 ( -0.000 1.670 -1.687) 2.374 11.465 ( 0.000 7.213 7.788) 10.615 14.103 ( -0.000 -2.216 -1.966) 2.962 15.010 ( -0.000 0.361 -3.585) 3.603 15.198 ( 0.000 3.546 11.129) 11.680 15.459 ( 0.000 -11.872 0.517) 11.884 16.304 ( 0.000 3.275 3.718) 4.955 16.342 ( 0.000 -0.700 3.757) 3.822 19.084 ( -0.000 7.334 -5.095) 8.930 19.596 ( -0.000 0.411 -7.804) 7.815 28.721 ( 0.000 4.181 1.871) 4.580 28.791 ( -0.000 3.310 0.155) 3.314 29.259 ( -0.000 1.413 -3.875) 4.125 29.619 ( 0.000 -10.805 6.202) 12.459 29.747 ( 0.000 -1.509 2.742) 3.130 29.803 ( 0.000 -0.990 0.234) 1.017 31.058 ( 0.000 -6.330 5.027) 8.083 34.222 ( -0.000 15.282 -4.701) 15.989 ======================= Grid point 37 (22/90) ======================= q-point: (-0.33 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( 11.922 -11.922 -23.084) 28.586 2.374 ( 16.619 -16.619 -20.252) 31.024 3.640 ( 0.717 -0.717 4.767) 4.873 3.813 ( 6.382 -6.382 8.650) 12.501 4.226 ( 8.505 -8.505 -13.245) 17.892 4.643 ( 8.073 -8.073 -42.752) 44.250 4.753 ( -4.442 4.442 -4.863) 7.944 5.230 ( 1.495 -1.495 -4.921) 5.356 5.361 ( 5.751 -5.751 -5.672) 9.916 6.132 ( -5.355 5.355 3.182) 8.215 6.293 ( 2.220 -2.220 3.602) 4.779 6.986 ( -2.090 2.090 -3.217) 4.369 8.503 ( -1.217 1.217 10.252) 10.395 8.697 ( -8.223 8.223 0.454) 11.638 8.963 ( 1.373 -1.373 -0.456) 1.995 9.600 ( 2.575 -2.575 -5.847) 6.888 9.816 ( -2.944 2.944 13.127) 13.771 10.153 ( -4.140 4.140 -2.012) 6.192 10.294 ( -0.282 0.282 6.580) 6.592 11.542 ( -4.320 4.320 9.144) 10.997 14.102 ( -0.329 0.329 -3.678) 3.707 15.018 ( -0.102 0.102 -2.226) 2.230 15.251 ( 7.429 -7.429 -1.632) 10.633 15.274 ( -1.465 1.465 12.856) 13.022 16.334 ( 0.109 -0.109 4.954) 4.956 16.342 ( 0.603 -0.603 2.406) 2.553 19.195 ( -4.562 4.562 -2.010) 6.758 19.574 ( -2.838 2.838 -8.998) 9.853 28.752 ( -4.221 4.221 -1.605) 6.181 28.821 ( -4.598 4.598 3.619) 7.441 29.340 ( 1.705 -1.705 -4.575) 5.171 29.432 ( 5.744 -5.744 4.633) 9.351 29.733 ( 0.741 -0.741 -0.340) 1.101 29.810 ( 3.959 -3.959 2.097) 5.978 30.998 ( 6.608 -6.608 5.882) 11.042 34.394 ( -12.496 12.496 -1.127) 17.708 ======================= Grid point 39 (23/90) ======================= q-point: (-0.33 -0.04 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.477 ( 5.236 24.989 -16.923) 30.631 3.452 ( 15.434 1.422 -8.977) 17.911 3.745 ( 6.641 9.990 6.065) 13.442 4.113 ( 1.173 -0.729 0.108) 1.385 4.518 ( -4.444 2.163 -3.887) 6.288 4.684 ( 9.915 3.108 -3.025) 10.822 5.148 ( 8.692 0.027 -14.392) 16.813 5.249 ( 3.430 3.790 -10.325) 11.521 5.629 ( 3.441 0.311 -3.900) 5.210 5.838 ( -5.274 -8.724 7.237) 12.502 6.372 ( 0.097 3.720 2.280) 4.364 6.866 ( -1.619 -1.357 -3.332) 3.945 8.393 ( 0.016 2.611 2.792) 3.823 8.632 ( 1.022 -9.341 0.715) 9.423 9.004 ( 2.326 3.616 -2.113) 4.791 9.384 ( -10.129 -1.327 2.184) 10.447 9.860 ( -0.337 1.425 -1.089) 1.825 9.942 ( -3.311 -1.947 -3.023) 4.888 10.164 ( -1.673 1.641 0.503) 2.397 11.253 ( -7.686 -4.860 3.999) 9.934 14.237 ( 5.719 4.247 2.462) 7.537 14.981 ( -1.762 -2.055 -0.773) 2.815 15.132 ( -3.395 2.429 6.729) 7.919 15.615 ( 4.880 -3.899 0.543) 6.270 16.222 ( -4.634 1.330 0.379) 4.835 16.382 ( 1.498 1.572 3.650) 4.247 18.977 ( -2.358 0.264 -6.354) 6.783 19.510 ( -0.382 -6.923 -7.988) 10.577 28.587 ( -3.055 -4.197 1.885) 5.523 28.671 ( -0.829 -6.361 0.862) 6.473 29.305 ( -1.444 6.129 -5.788) 8.553 29.663 ( 0.620 -4.319 0.936) 4.462 29.849 ( 2.715 2.826 7.130) 8.136 29.962 ( 4.711 7.183 8.324) 11.962 31.282 ( 2.215 12.638 1.947) 12.977 33.819 ( -8.141 -13.419 -9.244) 18.216 ======================= Grid point 40 (24/90) ======================= q-point: (-0.33 -0.04 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.203 ( 5.496 30.384 -10.304) 32.551 3.665 ( 0.223 5.106 4.883) 7.069 3.857 ( -17.895 -3.958 -5.415) 19.111 4.132 ( 4.398 6.688 3.226) 8.630 4.468 ( -7.516 4.588 -8.872) 12.500 4.878 ( 4.998 0.555 3.419) 6.081 5.303 ( 6.774 0.534 5.454) 8.713 5.449 ( 7.784 3.077 -13.692) 16.047 5.545 ( -0.744 -11.775 3.243) 12.236 5.649 ( 0.411 -3.896 -2.334) 4.560 6.404 ( -5.692 5.432 -2.015) 8.122 6.850 ( 3.181 -2.351 -2.893) 4.901 8.451 ( -1.551 3.109 0.654) 3.535 8.510 ( -0.874 -1.958 1.482) 2.606 9.101 ( 1.177 -0.403 -0.692) 1.424 9.227 ( 0.984 -1.553 -1.820) 2.587 9.775 ( -2.549 -1.352 -3.080) 4.221 9.817 ( -0.146 -5.858 -4.503) 7.390 10.333 ( -0.659 10.761 2.316) 11.028 10.986 ( -2.456 -8.029 -1.723) 8.571 14.459 ( 2.345 6.539 7.343) 10.108 14.853 ( -1.320 -5.029 -0.141) 5.202 15.171 ( -1.551 4.584 4.589) 6.669 15.534 ( -1.592 -3.741 0.945) 4.174 16.188 ( -2.195 1.801 -3.015) 4.141 16.444 ( 1.842 0.165 1.666) 2.489 18.989 ( 0.644 1.365 -6.159) 6.341 19.346 ( 2.311 -8.579 -7.530) 11.647 28.470 ( 0.403 -3.503 1.466) 3.818 28.545 ( 1.617 -5.286 2.448) 6.046 29.421 ( 0.250 5.616 -5.892) 8.144 29.560 ( -3.285 -2.303 -3.842) 5.555 29.942 ( -0.861 3.509 9.937) 10.573 30.149 ( 2.966 1.868 13.331) 13.784 31.603 ( -10.225 21.925 -3.002) 24.378 33.417 ( 7.378 -20.607 -9.853) 24.003 ======================= Grid point 43 (25/90) ======================= q-point: (-0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -0.000 -4.224 -29.231) 29.535 1.790 ( -0.000 -31.599 -24.792) 40.164 3.302 ( -0.000 -11.817 -59.552) 60.713 3.697 ( -0.000 -2.069 -2.979) 3.627 3.945 ( -0.000 -10.649 -2.211) 10.876 3.947 ( 0.000 -11.177 1.419) 11.267 4.618 ( -0.000 4.243 -13.142) 13.810 5.176 ( 0.000 -0.894 5.133) 5.210 5.279 ( 0.000 -8.872 3.622) 9.583 6.253 ( -0.000 -0.936 -2.801) 2.953 6.264 ( 0.000 -1.337 2.858) 3.156 6.933 ( -0.000 2.065 -3.702) 4.239 8.727 ( 0.000 10.353 6.698) 12.330 8.895 ( 0.000 1.645 6.246) 6.459 8.912 ( 0.000 0.361 0.126) 0.382 9.458 ( -0.000 -3.737 -4.507) 5.855 9.951 ( -0.000 14.793 -4.876) 15.576 10.153 ( -0.000 0.379 -5.065) 5.079 10.510 ( 0.000 5.933 13.378) 14.635 11.764 ( 0.000 5.076 7.018) 8.661 14.055 ( -0.000 1.904 -1.803) 2.623 14.922 ( -0.000 0.284 -4.956) 4.964 15.129 ( 0.000 -14.850 -1.037) 14.887 15.632 ( 0.000 3.520 18.118) 18.457 16.432 ( 0.000 -0.578 5.719) 5.748 16.443 ( 0.000 -0.349 5.945) 5.955 19.157 ( -0.000 14.152 -8.569) 16.544 19.375 ( -0.000 0.185 -13.169) 13.170 28.765 ( -0.000 2.251 -2.085) 3.069 28.948 ( 0.000 4.747 3.622) 5.971 29.176 ( -0.000 1.204 -6.135) 6.252 29.462 ( 0.000 -19.889 7.132) 21.129 29.799 ( 0.000 -1.380 4.763) 4.959 29.805 ( 0.000 -1.442 3.330) 3.629 31.070 ( 0.000 -4.411 6.939) 8.222 34.474 ( -0.000 22.336 -8.605) 23.937 ======================= Grid point 45 (26/90) ======================= q-point: (-0.20 -0.05 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( 7.938 29.118 -20.753) 36.628 2.569 ( 30.867 8.975 -19.511) 37.603 3.643 ( 15.543 1.018 -22.915) 27.708 3.950 ( 6.962 13.356 -8.104) 17.104 4.213 ( 14.847 1.264 -4.548) 15.579 4.337 ( 12.160 7.419 -7.053) 15.895 4.475 ( -2.720 -3.811 -13.045) 13.860 5.296 ( 1.434 7.050 7.687) 10.529 5.466 ( 7.225 0.545 1.337) 7.367 6.081 ( -3.336 -9.174 2.355) 10.042 6.435 ( 1.777 5.797 7.412) 9.576 6.848 ( -3.638 -2.150 -3.751) 5.650 8.485 ( -7.600 -2.814 -0.605) 8.127 8.711 ( -1.360 -6.878 6.504) 9.563 8.968 ( -0.532 1.736 -0.147) 1.822 9.480 ( -2.801 -4.363 -7.942) 9.484 9.779 ( -4.157 8.393 -3.745) 10.087 10.035 ( -1.054 -7.481 -3.052) 8.148 10.293 ( -11.622 -1.309 0.574) 11.710 11.558 ( -9.260 -4.999 5.846) 12.038 14.148 ( 7.314 3.966 3.400) 8.988 14.952 ( -0.447 2.986 -3.362) 4.519 15.423 ( 7.919 0.484 4.335) 9.041 15.512 ( -3.057 -2.058 11.430) 12.009 16.377 ( -6.420 -0.910 1.799) 6.729 16.447 ( 0.770 -0.865 4.839) 4.975 18.877 ( -7.043 -1.707 -12.680) 14.605 19.291 ( -0.939 -6.087 -13.648) 14.973 28.660 ( -2.287 -4.129 -0.348) 4.732 28.807 ( -4.553 -3.573 5.761) 8.166 29.190 ( -1.313 3.194 -7.478) 8.237 29.690 ( -0.967 -5.234 1.381) 5.499 29.951 ( 9.564 8.076 15.140) 19.644 30.030 ( 9.363 8.371 11.759) 17.205 31.255 ( 5.501 7.761 3.891) 10.278 33.818 ( -19.640 -14.887 -20.101) 31.802 ======================= Grid point 46 (27/90) ======================= q-point: (-0.20 -0.05 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( 11.410 29.531 -12.155) 33.912 3.363 ( 16.714 17.341 -13.525) 27.622 3.990 ( 10.841 1.043 -1.855) 11.048 4.012 ( -7.143 -3.862 -4.476) 9.272 4.486 ( -3.754 4.305 -9.372) 10.976 4.616 ( 11.921 4.474 -19.884) 23.612 4.744 ( 15.562 7.611 -4.074) 17.796 5.446 ( -1.103 3.632 6.503) 7.530 5.578 ( 3.989 -1.055 5.110) 6.568 5.789 ( -3.333 -8.683 7.838) 12.163 6.500 ( -3.737 2.004 3.090) 5.247 6.724 ( -0.782 -3.872 -4.849) 6.255 8.379 ( 2.016 -1.207 -4.812) 5.355 8.592 ( -2.608 -1.518 3.057) 4.296 8.995 ( 1.921 0.885 -1.761) 2.752 9.284 ( -5.049 -3.995 -3.620) 7.386 9.745 ( -4.150 -4.214 -5.351) 7.976 9.866 ( -9.860 -2.939 -3.945) 11.019 10.261 ( 7.085 8.759 -0.338) 11.271 11.188 ( -11.400 -9.032 3.640) 14.993 14.462 ( 9.401 7.485 7.311) 14.066 14.982 ( -2.506 0.303 3.323) 4.173 15.349 ( -4.567 1.795 7.807) 9.221 15.573 ( 3.017 -3.082 3.350) 5.461 16.206 ( -5.824 0.105 -4.536) 7.383 16.415 ( 1.405 -4.315 1.120) 4.674 18.809 ( -0.029 1.165 -10.075) 10.142 19.116 ( -1.195 -7.599 -12.585) 14.750 28.545 ( -1.273 -2.629 2.789) 4.039 28.640 ( -2.554 -4.323 6.585) 8.280 29.255 ( 0.583 3.872 -8.465) 9.326 29.538 ( -3.444 -4.310 -4.473) 7.102 30.218 ( 0.797 8.700 14.923) 17.292 30.385 ( 9.337 2.827 21.785) 23.870 31.613 ( 2.162 17.789 -3.596) 18.277 33.126 ( -8.981 -21.334 -20.098) 30.655 ======================= Grid point 47 (28/90) ======================= q-point: (-0.20 -0.05 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.487 ( -4.589 4.589 -9.440) 11.455 3.586 ( -1.408 1.408 -8.842) 9.063 3.862 ( -7.838 7.838 -0.234) 11.087 4.110 ( -1.944 1.944 -9.525) 9.913 4.433 ( -4.389 4.389 -6.489) 8.980 4.779 ( 8.171 -8.171 -11.613) 16.382 5.161 ( -1.235 1.235 -7.086) 7.298 5.293 ( 5.207 -5.207 -3.100) 7.989 5.657 ( 1.575 -1.575 12.891) 13.082 5.660 ( 1.631 -1.630 16.692) 16.850 6.451 ( -5.873 5.873 -4.681) 9.534 6.677 ( 4.602 -4.602 -5.928) 8.803 8.463 ( -1.086 1.086 -3.603) 3.917 8.494 ( 0.434 -0.434 -3.212) 3.270 9.096 ( 0.268 -0.268 0.368) 0.528 9.133 ( 2.069 -2.069 0.157) 2.930 9.644 ( -1.425 1.425 -5.885) 6.220 9.678 ( -0.142 0.142 -6.969) 6.972 10.619 ( -5.596 5.596 3.858) 8.804 10.803 ( 3.073 -3.073 -0.487) 4.373 14.788 ( -0.899 0.899 12.188) 12.254 14.805 ( 0.093 -0.093 4.838) 4.840 15.397 ( -2.945 2.945 6.550) 7.762 15.490 ( 0.136 -0.136 -0.674) 0.701 16.172 ( -2.433 2.433 -2.360) 4.172 16.366 ( 4.934 -4.934 -3.631) 7.866 18.857 ( -1.568 1.568 -9.332) 9.591 18.987 ( 4.601 -4.601 -11.493) 13.207 28.507 ( -0.262 0.262 5.355) 5.368 28.558 ( 2.019 -2.019 5.560) 6.250 29.366 ( -1.351 1.351 -7.715) 7.948 29.391 ( -0.129 0.129 -7.594) 7.596 30.324 ( -4.535 4.535 17.944) 19.055 30.512 ( 3.698 -3.698 22.054) 22.666 31.922 ( -18.787 18.787 -10.514) 28.573 32.711 ( 17.405 -17.405 -16.286) 29.515 ======================= Grid point 51 (29/90) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -0.000 -0.000 -33.552) 33.552 0.719 ( -0.000 -0.000 -33.552) 33.552 1.649 ( -0.000 -0.000 -76.796) 76.796 3.479 ( -0.000 -0.000 -6.758) 6.758 3.891 ( 0.000 0.000 1.817) 1.817 3.891 ( 0.000 0.000 1.817) 1.817 4.375 ( -0.000 -0.000 -11.943) 11.943 5.339 ( 0.000 0.000 10.426) 10.426 5.339 ( 0.000 0.000 10.426) 10.426 6.136 ( -0.000 -0.000 -6.997) 6.997 6.136 ( -0.000 -0.000 -6.997) 6.997 6.886 ( -0.000 -0.000 -2.466) 2.466 8.918 ( 0.000 0.000 0.202) 0.202 8.918 ( 0.000 0.000 0.202) 0.202 9.103 ( 0.000 0.000 8.938) 8.938 9.356 ( -0.000 -0.000 -1.957) 1.957 10.048 ( -0.000 -0.000 -4.268) 4.268 10.048 ( -0.000 -0.000 -4.268) 4.268 10.968 ( 0.000 0.000 14.385) 14.385 11.935 ( 0.000 0.000 3.821) 3.821 14.078 ( -0.000 -0.000 -1.461) 1.461 14.834 ( -0.000 -0.000 -3.320) 3.320 14.834 ( -0.000 -0.000 -3.320) 3.320 16.057 ( 0.000 0.000 15.803) 15.803 16.535 ( 0.000 0.000 4.054) 4.054 16.535 ( 0.000 0.000 4.054) 4.054 19.080 ( -0.000 -0.000 -12.620) 12.620 19.328 ( -0.000 -0.000 -0.754) 0.754 28.749 ( -0.000 -0.000 -1.578) 1.578 29.076 ( -0.000 -0.000 -4.080) 4.080 29.076 ( -0.000 -0.000 -4.080) 4.080 29.115 ( 0.000 0.000 3.344) 3.344 29.871 ( 0.000 0.000 3.167) 3.167 29.871 ( 0.000 0.000 3.167) 3.167 31.153 ( 0.000 0.000 4.722) 4.722 34.759 ( -0.000 -0.000 -0.005) 0.005 ======================= Grid point 52 (30/90) ======================= q-point: (-0.06 -0.06 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 21.093 21.093 -17.787) 34.731 1.523 ( 27.637 27.637 -15.692) 42.116 2.193 ( 21.249 21.249 -55.296) 62.934 3.685 ( 8.996 8.996 -3.844) 13.290 4.051 ( 7.169 7.169 -0.359) 10.145 4.053 ( 7.003 7.003 2.338) 10.175 4.290 ( -3.845 -3.845 -11.225) 12.473 5.416 ( 3.256 3.256 8.694) 9.838 5.479 ( 4.004 4.004 8.752) 10.425 6.073 ( -3.040 -3.040 -6.276) 7.607 6.650 ( 11.757 11.757 30.082) 34.372 6.846 ( -2.007 -2.007 -2.282) 3.642 8.648 ( -12.010 -12.010 -6.197) 18.079 8.872 ( -1.985 -1.985 2.763) 3.939 9.040 ( -2.771 -2.771 4.391) 5.886 9.315 ( -4.329 -4.329 -14.127) 15.396 9.680 ( -0.548 -0.548 -16.536) 16.554 9.973 ( -3.516 -3.516 -3.844) 6.285 10.482 ( -9.658 -9.658 -7.514) 15.589 11.820 ( -5.420 -5.420 3.601) 8.468 14.107 ( 5.163 5.163 5.403) 9.083 14.873 ( 1.859 1.859 -2.818) 3.854 15.264 ( 8.593 8.593 6.002) 13.553 15.939 ( -5.013 -5.013 13.440) 15.195 16.494 ( -4.865 -4.865 -2.294) 7.252 16.554 ( 0.296 0.296 5.196) 5.213 18.701 ( -9.218 -9.218 -23.104) 26.528 19.030 ( -2.277 -2.277 -12.299) 12.713 28.698 ( -2.017 -2.017 -0.469) 2.890 29.024 ( -2.544 -2.544 6.545) 7.469 29.070 ( -0.213 -0.213 -4.873) 4.883 29.762 ( -4.527 -4.527 0.382) 6.413 30.014 ( 6.439 6.439 3.957) 9.929 30.194 ( 23.387 23.387 44.885) 55.755 31.236 ( 3.795 3.795 3.602) 6.464 33.680 ( -25.820 -25.820 -44.571) 57.619 ======================= Grid point 53 (31/90) ======================= q-point: (-0.06 -0.06 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 21.794 21.794 -9.488) 32.249 2.686 ( 26.503 26.503 -8.445) 38.420 3.141 ( 22.318 22.318 -31.088) 44.302 4.026 ( -7.746 -7.746 -8.602) 13.928 4.116 ( 9.523 9.523 -1.391) 13.539 4.411 ( 7.332 7.332 0.423) 10.378 4.428 ( 10.171 10.171 -2.422) 14.586 5.553 ( 2.107 2.107 6.926) 7.540 5.671 ( 5.332 5.332 7.405) 10.569 5.895 ( -4.540 -4.540 -3.979) 7.553 6.710 ( -4.520 -4.520 -2.514) 6.869 6.825 ( -2.644 -2.644 23.593) 23.887 8.252 ( -4.644 -4.644 -11.293) 13.064 8.752 ( -4.333 -4.333 5.004) 7.912 8.939 ( -0.534 -0.534 -2.488) 2.600 9.200 ( -0.949 -0.949 -10.374) 10.460 9.770 ( -5.816 -5.816 -3.502) 8.940 9.865 ( 1.270 1.270 -7.037) 7.262 10.151 ( -1.801 -1.801 -2.352) 3.467 11.496 ( -9.827 -9.827 2.967) 14.210 14.435 ( 9.547 9.547 8.868) 16.153 14.988 ( 3.507 3.507 -0.838) 5.030 15.552 ( 5.623 5.623 5.131) 9.464 15.683 ( -6.822 -6.822 9.464) 13.514 16.173 ( -8.290 -8.290 -11.422) 16.367 16.511 ( -2.718 -2.718 4.746) 6.108 18.583 ( 0.644 0.644 -10.287) 10.327 18.905 ( -3.476 -3.476 -11.091) 12.131 28.623 ( -1.174 -1.174 2.051) 2.639 28.881 ( -3.985 -3.985 7.877) 9.685 29.076 ( 0.732 0.732 -6.369) 6.453 29.536 ( -5.726 -5.726 -4.203) 9.124 30.366 ( 9.769 9.769 7.794) 15.863 30.807 ( 8.140 8.140 37.533) 39.259 31.450 ( 6.234 6.234 -1.159) 8.892 32.845 ( -16.463 -16.463 -35.169) 42.177 ======================= Grid point 54 (32/90) ======================= q-point: (-0.06 -0.06 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.013 ( 16.651 16.651 -9.969) 25.572 3.567 ( -2.520 -2.520 -12.859) 13.344 3.711 ( 9.794 9.794 -1.088) 13.893 3.972 ( 15.574 15.574 -9.870) 24.135 4.244 ( -3.934 -3.934 -6.979) 8.925 4.498 ( -4.984 -4.984 -4.709) 8.477 4.914 ( 12.605 12.605 -0.256) 17.828 5.393 ( -9.329 -9.329 2.035) 13.349 5.916 ( 4.878 4.878 10.136) 12.261 5.922 ( 5.594 5.594 11.847) 14.246 6.492 ( -4.738 -4.738 -6.219) 9.141 6.556 ( -7.679 -7.679 3.774) 11.497 8.266 ( 4.280 4.280 -7.197) 9.403 8.512 ( -6.499 -6.499 -2.341) 9.484 9.046 ( 4.961 4.961 1.562) 7.188 9.192 ( -0.447 -0.447 1.158) 1.319 9.540 ( -4.123 -4.123 -6.251) 8.548 9.584 ( -7.229 -7.229 -9.751) 14.128 10.500 ( 12.157 12.157 0.762) 17.209 11.024 ( -12.316 -12.316 2.004) 17.532 14.846 ( 9.383 9.383 10.857) 17.145 15.107 ( -0.391 -0.391 8.052) 8.071 15.439 ( -2.224 -2.224 -0.288) 3.159 15.581 ( -5.124 -5.124 0.236) 7.250 16.065 ( 4.589 4.589 -6.511) 9.193 16.323 ( -6.021 -6.021 1.418) 8.632 18.649 ( 2.191 2.191 -7.749) 8.345 18.761 ( -3.162 -3.162 -9.089) 10.129 28.621 ( 1.185 1.185 5.175) 5.439 28.720 ( -3.376 -3.376 7.548) 8.932 29.148 ( 2.824 2.824 -7.584) 8.572 29.310 ( -4.809 -4.809 -7.180) 9.890 30.763 ( 8.101 8.101 18.087) 21.410 30.959 ( -0.689 -0.689 29.853) 29.869 31.760 ( 8.878 8.878 -12.782) 17.917 32.223 ( -13.222 -13.222 -25.999) 32.025 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( -0.000 17.811 0.000) 17.811 0.792 ( -0.000 37.096 0.000) 37.096 1.343 ( -0.000 62.539 0.000) 62.539 3.530 ( -0.000 11.225 0.000) 11.225 3.971 ( -0.000 5.922 0.000) 5.922 4.003 ( -0.000 8.436 0.000) 8.436 4.214 ( 0.000 -2.476 -0.000) 2.476 5.506 ( -0.000 1.482 0.000) 1.482 5.532 ( -0.000 4.392 0.000) 4.392 6.015 ( 0.000 -1.422 -0.000) 1.422 6.841 ( 0.000 -1.766 -0.000) 1.766 7.852 ( 0.000 -8.369 -0.000) 8.369 7.995 ( 0.000 -0.899 -0.000) 0.899 8.923 ( -0.000 0.340 0.000) 0.340 8.924 ( -0.000 0.272 0.000) 0.272 9.146 ( 0.000 -4.959 -0.000) 4.959 9.351 ( -0.000 1.477 0.000) 1.477 10.010 ( -0.000 0.904 0.000) 0.904 10.400 ( 0.000 -8.836 -0.000) 8.836 11.917 ( 0.000 -5.613 -0.000) 5.613 14.131 ( -0.000 6.482 0.000) 6.482 14.795 ( 0.000 -0.263 -0.000) 0.263 15.400 ( -0.000 7.410 0.000) 7.410 16.147 ( 0.000 -8.894 -0.000) 8.894 16.516 ( 0.000 -5.612 -0.000) 5.612 16.585 ( -0.000 0.578 0.000) 0.578 18.313 ( -0.000 3.378 0.000) 3.378 18.927 ( 0.000 -0.440 -0.000) 0.440 28.711 ( 0.000 -1.831 -0.000) 1.831 29.020 ( 0.000 -1.135 -0.000) 1.135 29.129 ( 0.000 -2.173 -0.000) 2.173 29.885 ( 0.000 -2.133 -0.000) 2.133 29.922 ( -0.000 1.545 0.000) 1.545 31.199 ( -0.000 6.390 0.000) 6.390 31.203 ( 0.000 -0.169 -0.000) 0.169 32.748 ( 0.000 -4.291 -0.000) 4.291 ======================= Grid point 59 (34/90) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 54.234 8.317 0.000) 54.868 1.707 ( 14.895 29.587 0.000) 33.125 2.612 ( 2.778 54.138 0.000) 54.209 3.914 ( 7.629 14.042 0.000) 15.981 4.068 ( -5.937 -5.129 -0.000) 7.846 4.233 ( 6.138 11.720 0.000) 13.230 4.269 ( 5.802 9.035 0.000) 10.738 5.572 ( 4.604 0.149 0.000) 4.606 5.692 ( 1.630 8.835 0.000) 8.984 5.909 ( -5.387 -3.138 -0.000) 6.234 6.758 ( -2.380 -4.079 -0.000) 4.723 7.494 ( -8.850 -14.629 -0.000) 17.098 7.984 ( 0.154 0.819 0.000) 0.833 8.894 ( -1.387 0.900 -0.000) 1.653 8.955 ( -4.542 -8.076 -0.000) 9.265 8.998 ( 2.753 2.333 0.000) 3.609 9.561 ( 12.608 -0.195 0.000) 12.610 9.916 ( -8.359 -0.137 -0.000) 8.360 10.170 ( -0.983 -9.708 -0.000) 9.758 11.689 ( -5.259 -10.553 -0.000) 11.791 14.381 ( 5.863 10.497 0.000) 12.023 14.860 ( 5.907 0.099 0.000) 5.908 15.592 ( -0.901 12.562 0.000) 12.594 15.868 ( -1.435 -14.772 -0.000) 14.841 16.234 ( -10.776 -7.239 -0.000) 12.982 16.610 ( -0.425 -0.837 -0.000) 0.939 18.418 ( 1.732 3.908 0.000) 4.275 18.855 ( -4.285 -1.111 -0.000) 4.427 28.662 ( -0.632 -1.372 -0.000) 1.511 28.994 ( 0.515 -1.439 0.000) 1.528 29.043 ( -2.006 -3.890 -0.000) 4.377 29.644 ( -9.003 -5.724 -0.000) 10.669 30.182 ( 13.418 4.864 0.000) 14.272 31.291 ( 7.886 -1.518 0.000) 8.031 31.401 ( 1.179 9.882 0.000) 9.952 32.494 ( -11.366 -6.891 -0.000) 13.292 ======================= Grid point 60 (35/90) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( 14.678 21.831 0.000) 26.307 2.775 ( 48.515 5.933 0.000) 48.877 3.614 ( -0.257 22.005 0.000) 22.007 3.810 ( -6.712 8.926 -0.000) 11.168 4.220 ( 1.679 -2.131 0.000) 2.713 4.449 ( 6.343 -2.651 0.000) 6.875 4.714 ( 6.703 17.985 0.000) 19.194 5.650 ( -10.588 -5.887 -0.000) 12.115 5.766 ( 11.368 4.546 0.000) 12.243 5.956 ( 2.472 12.423 0.000) 12.666 6.555 ( -5.792 -7.412 -0.000) 9.406 6.932 ( -12.528 -16.438 -0.000) 20.668 8.077 ( 2.729 5.622 0.000) 6.249 8.650 ( -7.257 -8.526 -0.000) 11.197 8.957 ( 3.414 4.209 0.000) 5.420 9.135 ( 3.706 4.370 0.000) 5.730 9.582 ( -3.427 -6.505 -0.000) 7.353 9.625 ( -6.613 -12.230 -0.000) 13.904 10.262 ( 10.009 9.583 0.000) 13.857 11.276 ( -9.175 -13.792 -0.000) 16.565 14.763 ( 9.876 8.849 0.000) 13.260 15.055 ( 8.702 4.422 0.000) 9.761 15.503 ( -1.339 -16.675 -0.000) 16.729 15.827 ( -13.563 -6.599 -0.000) 15.083 15.885 ( 1.821 13.968 0.000) 14.086 16.496 ( -6.504 -3.211 -0.000) 7.254 18.525 ( 1.398 3.144 0.000) 3.441 18.731 ( -4.487 -1.478 -0.000) 4.724 28.657 ( 0.992 0.959 0.000) 1.380 28.896 ( -3.241 -4.405 -0.000) 5.469 29.004 ( 2.225 0.217 0.000) 2.236 29.340 ( -7.014 -6.303 -0.000) 9.430 30.643 ( 18.985 5.840 0.000) 19.863 31.388 ( 9.545 -9.245 0.000) 13.289 31.608 ( -2.288 10.355 0.000) 10.605 32.053 ( -18.434 -2.959 -0.000) 18.670 ======================= Grid point 61 (36/90) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.221 ( -14.169 -10.887 -0.000) 17.869 3.221 ( 10.887 14.169 0.000) 17.869 3.786 ( -2.966 -32.621 -0.000) 32.756 3.786 ( 32.621 2.966 0.000) 32.756 4.343 ( -15.985 -1.372 -0.000) 16.044 4.343 ( 1.372 15.985 0.000) 16.044 5.226 ( -15.616 -7.257 -0.000) 17.219 5.226 ( 7.257 15.616 0.000) 17.219 6.198 ( -6.430 -10.869 -0.000) 12.628 6.198 ( 10.869 6.430 0.000) 12.628 6.350 ( -11.345 -6.825 -0.000) 13.240 6.350 ( 6.825 11.345 0.000) 13.240 8.324 ( -7.996 -6.413 -0.000) 10.250 8.324 ( 6.413 7.996 0.000) 10.250 9.225 ( -6.745 -9.654 -0.000) 11.777 9.225 ( 9.654 6.745 0.000) 11.777 9.340 ( -6.032 -4.834 -0.000) 7.730 9.340 ( 4.834 6.032 0.000) 7.730 10.759 ( -10.854 -14.274 -0.000) 17.932 10.759 ( 14.274 10.854 0.000) 17.932 15.134 ( -0.694 -12.122 0.000) 12.142 15.134 ( 12.122 0.694 0.000) 12.142 15.407 ( -9.969 -5.743 -0.000) 11.505 15.407 ( 5.743 9.969 0.000) 11.505 16.222 ( -11.388 -3.460 -0.000) 11.902 16.222 ( 3.460 11.388 0.000) 11.902 18.619 ( -2.976 -0.756 -0.000) 3.070 18.619 ( 0.756 2.976 0.000) 3.070 28.745 ( -2.585 -2.892 -0.000) 3.878 28.745 ( 2.892 2.585 0.000) 3.878 29.112 ( -3.292 -4.475 -0.000) 5.556 29.112 ( 4.475 3.292 0.000) 5.556 31.161 ( 5.209 -17.275 0.000) 18.044 31.161 ( 17.275 -5.209 0.000) 18.044 31.749 ( -10.936 9.881 0.000) 14.739 31.749 ( -9.881 10.936 0.000) 14.739 ======================= Grid point 66 (37/90) ======================= q-point: ( 0.21 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 0.000 11.971 22.898) 25.839 1.937 ( 0.000 28.688 28.462) 40.411 2.876 ( 0.000 46.220 28.667) 54.388 3.830 ( -0.000 12.058 -0.486) 12.068 4.167 ( -0.000 14.103 1.045) 14.142 4.200 ( -0.000 8.825 -0.170) 8.827 4.262 ( 0.000 -3.714 10.345) 10.991 5.446 ( -0.000 4.861 -14.027) 14.845 5.509 ( -0.000 1.623 -1.977) 2.558 6.148 ( 0.000 1.275 9.532) 9.617 6.740 ( -0.000 5.938 -35.720) 36.210 6.807 ( 0.000 -3.761 2.205) 4.359 8.466 ( 0.000 -12.598 8.547) 15.224 8.922 ( -0.000 0.385 -0.820) 0.905 8.954 ( -0.000 -6.871 -4.040) 7.971 9.322 ( 0.000 -10.208 24.914) 26.924 9.443 ( 0.000 3.442 4.471) 5.642 10.069 ( 0.000 1.242 2.701) 2.972 10.224 ( 0.000 -17.102 5.907) 18.094 11.710 ( -0.000 -10.393 -3.258) 10.892 14.219 ( -0.000 10.502 -7.107) 12.680 14.823 ( 0.000 -0.505 3.283) 3.322 15.507 ( -0.000 14.177 -5.525) 15.216 15.809 ( -0.000 -11.314 -10.068) 15.145 16.401 ( 0.000 -9.910 1.924) 10.095 16.560 ( -0.000 1.189 -4.012) 4.184 18.588 ( 0.000 -3.613 14.912) 15.344 19.070 ( 0.000 -0.944 13.165) 13.199 28.685 ( 0.000 -1.909 1.373) 2.351 28.981 ( -0.000 -4.030 -6.676) 7.798 29.029 ( 0.000 -2.116 3.932) 4.465 29.817 ( 0.000 -3.751 0.655) 3.807 29.935 ( -0.000 3.048 -3.270) 4.470 30.520 ( -0.000 21.448 -41.283) 46.523 31.265 ( -0.000 3.556 -3.711) 5.140 33.371 ( 0.000 -22.043 40.508) 46.117 ======================= Grid point 67 (38/90) ======================= q-point: ( 0.21 -0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 40.263 10.484 9.409) 42.656 2.607 ( 10.647 22.148 23.817) 34.223 3.785 ( 0.564 36.089 15.092) 39.121 4.030 ( -5.264 -4.089 3.714) 7.630 4.145 ( 4.804 4.613 3.150) 7.367 4.341 ( 3.647 -3.547 2.077) 5.495 4.601 ( 4.416 20.152 0.852) 20.647 5.564 ( 2.858 3.128 -4.427) 6.127 5.593 ( 3.742 2.320 -9.836) 10.777 6.086 ( -8.729 3.891 4.495) 10.562 6.659 ( -3.157 -7.371 -3.432) 8.722 6.774 ( 0.744 -4.823 -16.988) 17.675 8.276 ( -2.868 -0.694 11.612) 11.981 8.735 ( -4.368 -6.533 -2.965) 8.399 8.942 ( 0.386 1.010 0.951) 1.440 9.190 ( 0.113 -1.259 9.583) 9.666 9.606 ( 6.119 -1.781 6.187) 8.882 9.815 ( -4.500 -13.361 4.973) 14.950 10.134 ( 2.730 3.390 0.672) 4.404 11.400 ( -4.866 -13.808 -2.234) 14.810 14.509 ( 4.210 11.432 -8.245) 14.711 14.887 ( 6.515 0.373 1.759) 6.759 15.500 ( -0.467 -14.516 -3.099) 14.851 15.753 ( -3.331 8.183 -8.931) 12.563 16.152 ( -4.000 -5.453 4.957) 8.385 16.558 ( -3.113 0.757 -3.534) 4.770 18.591 ( 0.604 1.993 7.978) 8.245 18.981 ( -5.527 -0.826 12.555) 13.743 28.635 ( -1.523 -0.518 -0.778) 1.787 28.865 ( -2.478 -4.058 -6.779) 8.280 29.019 ( 3.155 -1.707 5.277) 6.381 29.569 ( -7.920 -6.075 4.396) 10.907 30.201 ( 13.699 2.914 -5.745) 15.138 30.884 ( 5.528 6.395 -30.546) 31.694 31.381 ( 3.122 3.413 -5.686) 7.329 32.923 ( -11.957 -7.499 32.747) 35.659 ======================= Grid point 68 (39/90) ======================= q-point: ( 0.21 -0.08 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.865 ( 36.050 9.886 1.922) 37.430 3.242 ( 16.318 9.675 17.286) 25.665 3.657 ( -10.156 -11.190 8.125) 17.157 3.921 ( -3.080 -23.193 6.598) 24.309 4.374 ( 0.299 13.465 1.878) 13.598 4.510 ( 4.991 5.681 8.867) 11.653 5.091 ( 2.868 17.355 -2.784) 17.810 5.506 ( -10.918 -1.180 -3.274) 11.460 5.840 ( 8.630 6.965 -6.694) 12.954 6.065 ( -2.894 5.215 -13.345) 14.617 6.362 ( -4.189 -11.554 -0.884) 12.321 6.644 ( -4.520 -0.933 4.254) 6.277 8.314 ( 1.056 4.891 6.618) 8.296 8.509 ( -5.138 -5.002 1.680) 7.365 9.049 ( 4.080 4.252 -0.071) 5.893 9.201 ( -0.482 -0.085 -1.358) 1.444 9.502 ( -1.583 -7.225 9.567) 12.093 9.535 ( -3.712 -3.829 6.122) 8.119 10.443 ( 12.594 7.542 -1.877) 14.800 10.960 ( -8.069 -13.841 -0.081) 16.021 14.802 ( 6.883 4.206 -5.849) 9.964 15.073 ( 2.989 -0.564 -9.367) 9.849 15.257 ( 6.645 -5.961 4.911) 10.189 15.590 ( -6.968 -8.624 -4.993) 12.159 16.191 ( -1.530 9.714 -0.634) 9.854 16.454 ( -7.984 1.305 0.246) 8.094 18.658 ( 0.868 2.107 5.903) 6.328 18.851 ( -5.877 1.046 11.711) 13.145 28.621 ( 0.190 0.445 -4.875) 4.899 28.738 ( -3.008 -1.550 -5.597) 6.540 29.099 ( 5.489 0.749 7.107) 9.011 29.298 ( -4.690 -6.424 7.155) 10.698 30.527 ( 12.309 -0.834 -13.959) 18.630 31.005 ( 6.238 -5.728 -16.480) 18.529 31.491 ( 2.121 0.987 -6.785) 7.177 32.612 ( -14.939 6.357 27.576) 32.000 ======================= Grid point 73 (40/90) ======================= q-point: ( 0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 0.000 8.560 22.767) 24.323 3.040 ( 0.000 22.210 24.438) 33.023 3.865 ( -0.000 3.828 -10.991) 11.639 4.061 ( 0.000 9.887 6.904) 12.059 4.385 ( 0.000 -0.164 5.700) 5.702 4.545 ( 0.000 9.637 28.892) 30.457 4.588 ( -0.000 18.000 2.303) 18.147 5.285 ( -0.000 4.684 -9.259) 10.376 5.545 ( 0.000 2.032 2.329) 3.091 6.219 ( -0.000 -3.129 -18.030) 18.299 6.324 ( 0.000 1.367 2.284) 2.661 6.795 ( 0.000 -2.893 4.483) 5.336 8.416 ( -0.000 -0.896 -0.161) 0.910 8.784 ( 0.000 -2.831 0.218) 2.839 8.914 ( -0.000 0.650 -0.829) 1.054 9.387 ( 0.000 -10.809 4.822) 11.836 9.681 ( 0.000 5.345 8.649) 10.167 9.952 ( 0.000 -14.848 2.094) 14.995 10.137 ( 0.000 -0.058 1.605) 1.606 11.388 ( -0.000 -11.670 -3.695) 12.241 14.294 ( -0.000 10.268 -7.109) 12.488 14.901 ( 0.000 -0.649 5.026) 5.068 15.338 ( -0.000 -9.254 -11.853) 15.038 15.671 ( -0.000 6.064 -1.997) 6.384 16.231 ( 0.000 -6.091 0.122) 6.092 16.479 ( -0.000 1.584 -6.092) 6.294 18.792 ( 0.000 -1.527 10.363) 10.475 19.353 ( 0.000 -0.821 14.067) 14.090 28.670 ( -0.000 -2.410 -0.404) 2.443 28.778 ( -0.000 -1.824 -3.388) 3.847 29.087 ( 0.000 -2.764 6.296) 6.876 29.759 ( 0.000 -5.090 2.092) 5.503 29.914 ( -0.000 3.983 -5.783) 7.022 30.203 ( -0.000 12.015 -24.527) 27.311 31.229 ( -0.000 1.014 -4.374) 4.490 33.645 ( 0.000 -10.707 21.662) 24.164 ======================= Grid point 74 (41/90) ======================= q-point: ( 0.34 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( 30.590 7.576 14.843) 34.835 3.447 ( 4.343 9.927 19.071) 21.934 3.894 ( -3.503 -13.334 -0.484) 13.795 4.004 ( 4.341 -4.768 -3.068) 7.141 4.296 ( 2.413 -5.383 1.636) 6.122 4.853 ( 0.453 13.018 23.852) 27.177 4.979 ( 2.390 14.369 -0.677) 14.582 5.436 ( 1.810 6.587 -8.574) 10.962 5.643 ( 2.497 5.802 -0.428) 6.331 5.985 ( -11.697 -1.416 -11.852) 16.712 6.349 ( 1.165 -6.487 -2.371) 7.004 6.784 ( -0.047 2.374 5.791) 6.259 8.420 ( 0.796 -0.594 0.214) 1.016 8.624 ( -6.934 -1.441 1.580) 7.256 9.010 ( 3.980 2.606 2.226) 5.252 9.225 ( -0.302 -3.889 0.956) 4.016 9.690 ( -0.671 -6.654 6.294) 9.184 9.766 ( -2.124 -0.249 9.664) 9.897 10.196 ( 6.109 1.911 -2.416) 6.842 11.097 ( -4.499 -10.474 0.583) 11.414 14.541 ( 3.294 8.705 -10.085) 13.723 14.909 ( 1.158 -2.006 0.968) 2.510 15.168 ( 3.431 -6.735 -3.776) 8.450 15.595 ( -2.695 -8.960 -2.215) 9.615 16.214 ( -2.403 5.532 -1.696) 6.265 16.508 ( -0.974 1.932 -4.236) 4.757 18.804 ( 0.550 1.364 8.728) 8.851 19.274 ( -5.920 0.667 14.046) 15.257 28.587 ( -3.190 -0.887 -2.360) 4.066 28.707 ( -4.225 0.199 -2.670) 5.001 29.126 ( 7.047 -1.362 7.465) 10.356 29.539 ( -4.627 -7.317 5.391) 10.198 30.086 ( 5.981 2.267 -9.752) 11.663 30.435 ( 5.487 3.227 -21.790) 22.701 31.288 ( 6.327 -2.769 -4.235) 8.101 33.421 ( -10.762 1.465 21.632) 24.206 ======================= Grid point 75 (42/90) ======================= q-point: ( 0.34 -0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.123 ( 13.371 -13.371 7.303) 20.271 3.131 ( 15.627 -15.627 7.673) 23.394 3.841 ( -2.774 2.774 -4.366) 5.870 3.848 ( 4.898 -4.898 24.987) 25.929 4.343 ( 3.991 -3.991 -9.384) 10.950 4.991 ( -1.260 1.260 21.944) 22.016 5.171 ( -1.978 1.978 -4.807) 5.561 5.567 ( -7.158 7.158 -0.332) 10.129 5.790 ( -4.358 4.358 -16.544) 17.654 5.802 ( -5.109 5.109 -6.635) 9.809 6.218 ( 4.915 -4.915 2.525) 7.395 6.823 ( -2.392 2.392 6.097) 6.973 8.418 ( 0.938 -0.938 0.942) 1.627 8.526 ( -1.495 1.495 0.228) 2.127 9.097 ( 0.778 -0.778 -0.325) 1.147 9.196 ( 0.275 -0.275 3.255) 3.278 9.636 ( -1.730 1.730 8.682) 9.021 9.677 ( -1.119 1.119 8.752) 8.893 10.354 ( 6.707 -6.707 -6.440) 11.465 10.881 ( -0.781 0.781 5.812) 5.916 14.732 ( 1.511 -1.511 -15.153) 15.303 14.813 ( -0.427 0.427 1.425) 1.547 15.281 ( 2.581 -2.581 -7.982) 8.777 15.333 ( 6.518 -6.518 7.295) 11.755 16.260 ( -5.387 5.387 -5.026) 9.127 16.517 ( -2.274 2.274 -1.376) 3.498 18.834 ( -0.078 0.078 8.532) 8.532 19.204 ( -5.088 5.088 13.586) 15.374 28.540 ( -1.823 1.823 -2.785) 3.795 28.659 ( -2.579 2.579 -3.466) 5.032 29.264 ( 3.712 -3.712 8.282) 9.805 29.335 ( 2.902 -2.902 7.195) 8.283 30.182 ( 1.780 -1.780 -13.847) 14.074 30.531 ( 4.023 -4.023 -18.278) 19.143 31.333 ( 6.985 -6.985 -3.200) 10.383 33.314 ( -11.146 11.146 20.885) 26.166 ======================= Grid point 81 (43/90) ======================= q-point: ( 0.47 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 0.000 4.852 15.392) 16.139 3.610 ( -0.000 0.003 -14.170) 14.170 3.736 ( 0.000 0.941 7.026) 7.089 4.025 ( 0.000 -9.480 3.079) 9.968 4.369 ( 0.000 -6.178 7.183) 9.474 4.834 ( -0.000 5.736 -5.556) 7.986 5.273 ( -0.000 7.428 -4.871) 8.883 5.374 ( 0.000 8.209 18.109) 19.882 5.677 ( 0.000 2.476 4.255) 4.923 5.896 ( -0.000 -0.506 -8.203) 8.218 6.294 ( -0.000 -3.503 -0.682) 3.569 6.886 ( 0.000 2.483 3.296) 4.127 8.346 ( -0.000 -1.396 -3.140) 3.436 8.834 ( 0.000 -1.858 2.371) 3.012 8.914 ( -0.000 0.735 -0.689) 1.007 9.233 ( 0.000 -2.375 0.480) 2.423 9.809 ( 0.000 -1.967 3.814) 4.292 9.977 ( 0.000 4.735 7.262) 8.669 10.088 ( -0.000 -4.527 -1.943) 4.926 11.171 ( 0.000 -4.647 1.933) 5.033 14.302 ( -0.000 4.576 -7.880) 9.113 14.991 ( 0.000 -0.497 4.242) 4.271 15.024 ( -0.000 -2.994 -4.216) 5.171 15.621 ( 0.000 -8.887 1.548) 9.020 16.206 ( -0.000 4.086 -1.796) 4.464 16.384 ( -0.000 1.216 -5.440) 5.574 18.965 ( 0.000 1.253 6.341) 6.463 19.585 ( 0.000 0.110 8.173) 8.174 28.591 ( -0.000 -0.699 -0.562) 0.897 28.775 ( -0.000 1.748 0.031) 1.749 29.170 ( 0.000 -2.521 6.685) 7.145 29.676 ( 0.000 -7.210 2.162) 7.528 29.859 ( -0.000 3.522 -6.960) 7.800 29.981 ( -0.000 5.131 -13.531) 14.472 31.123 ( -0.000 -3.811 -2.694) 4.667 33.897 ( 0.000 1.650 11.926) 12.040 ======================= Grid point 82 (44/90) ======================= q-point: (-0.53 -0.10 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.672 ( 25.153 3.532 9.781) 27.218 3.341 ( -1.426 -29.396 3.897) 29.687 3.646 ( 2.412 -0.711 -11.292) 11.568 3.949 ( 5.534 -7.029 -8.994) 12.685 4.316 ( 1.549 -1.064 20.987) 21.071 4.907 ( 1.365 0.232 -12.651) 12.727 5.478 ( 0.921 8.791 -8.458) 12.234 5.501 ( 1.644 2.352 12.655) 12.976 5.719 ( -4.766 0.496 -6.634) 8.183 5.832 ( -5.230 5.979 1.059) 8.014 6.209 ( 1.219 -5.547 1.838) 5.969 6.951 ( -0.883 3.386 2.952) 4.578 8.358 ( 2.597 -0.144 -2.092) 3.338 8.600 ( -8.345 -1.532 -0.913) 8.534 9.033 ( 4.178 -1.415 -1.140) 4.556 9.258 ( 2.472 0.096 6.056) 6.541 9.829 ( -1.511 5.361 6.020) 8.202 9.956 ( -5.565 -0.905 5.498) 7.875 10.090 ( 6.375 -2.916 -1.147) 7.103 11.083 ( -3.087 0.275 7.742) 8.339 14.395 ( 2.109 1.011 -11.434) 11.670 14.926 ( -2.712 0.368 4.145) 4.967 15.068 ( 3.984 0.030 -2.269) 4.585 15.387 ( 1.905 -11.631 3.918) 12.420 16.262 ( -3.760 4.538 -3.551) 6.881 16.444 ( 1.932 0.896 -5.033) 5.465 19.004 ( 0.050 1.600 7.235) 7.410 19.548 ( -4.775 2.677 7.752) 9.490 28.585 ( -2.920 3.585 0.763) 4.687 28.713 ( -6.589 2.029 -0.116) 6.896 29.254 ( 9.292 -0.798 6.505) 11.371 29.470 ( -1.144 -9.458 4.571) 10.567 29.922 ( -0.414 2.090 -9.377) 9.616 30.105 ( 4.410 -0.141 -13.131) 13.853 31.097 ( 7.262 -7.090 -3.213) 10.646 33.902 ( -8.981 8.603 13.785) 18.566 ======================= Grid point 86 (45/90) ======================= q-point: ( 0.47 -0.10 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.859 ( -15.626 15.626 18.120) 28.577 3.171 ( -19.386 19.386 12.220) 30.016 3.771 ( -5.246 5.246 -4.808) 8.841 4.080 ( -4.016 4.016 -6.474) 8.612 4.603 ( -8.231 8.231 6.783) 13.472 4.607 ( 1.266 -1.266 5.414) 5.702 5.010 ( -7.958 7.958 26.814) 29.080 5.294 ( -1.443 1.443 2.587) 3.294 5.567 ( -3.111 3.111 4.874) 6.566 5.806 ( 9.642 -9.642 -5.823) 14.827 6.416 ( -3.533 3.533 -3.414) 6.052 6.874 ( 3.007 -3.007 3.848) 5.735 8.443 ( 2.628 -2.628 1.097) 3.875 8.492 ( -0.914 0.914 -6.033) 6.170 9.011 ( -0.797 0.797 1.497) 1.874 9.481 ( 6.247 -6.247 1.015) 8.893 9.913 ( -2.948 2.948 -3.549) 5.475 9.930 ( 5.858 -5.858 1.872) 8.493 10.216 ( 0.247 -0.247 -0.745) 0.823 11.283 ( 7.861 -7.861 -6.472) 12.863 14.226 ( -5.778 5.778 0.376) 8.180 14.979 ( 2.399 -2.399 -1.831) 3.855 15.227 ( 0.068 -0.068 -8.250) 8.251 15.459 ( -1.903 1.903 0.383) 2.718 16.326 ( 0.336 -0.336 -3.148) 3.184 16.366 ( -0.371 0.371 -0.264) 0.587 19.031 ( 2.359 -2.359 6.292) 7.122 19.405 ( 5.012 -5.012 8.345) 10.949 28.569 ( 4.055 -4.055 -0.163) 5.736 28.605 ( 4.982 -4.982 -4.034) 8.119 29.404 ( -1.517 1.517 6.672) 7.008 29.596 ( -0.776 0.776 -2.330) 2.576 29.847 ( -4.966 4.966 -7.449) 10.238 29.993 ( -3.928 3.928 -5.905) 8.107 31.428 ( -13.896 13.896 -2.473) 19.807 33.744 ( 17.711 -17.711 8.203) 26.356 ======================= Grid point 88 (46/90) ======================= q-point: (-0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.435 ( -0.000 -0.859 -8.550) 8.593 3.257 ( -0.000 -27.675 -12.499) 30.367 3.453 ( 0.000 1.225 1.440) 1.890 3.863 ( 0.000 -12.457 3.750) 13.009 4.613 ( -0.000 -6.981 -12.158) 14.019 4.628 ( 0.000 5.941 7.772) 9.783 5.282 ( -0.000 5.108 -8.193) 9.655 5.435 ( -0.000 -6.996 -13.969) 15.623 5.636 ( -0.000 -4.588 -7.595) 8.874 5.961 ( 0.000 8.027 4.714) 9.309 6.241 ( 0.000 -2.917 2.661) 3.948 6.986 ( -0.000 3.714 -0.551) 3.754 8.314 ( 0.000 1.400 1.841) 2.313 8.762 ( 0.000 -1.673 0.602) 1.777 8.914 ( -0.000 0.734 -0.757) 1.055 9.410 ( 0.000 3.935 11.741) 12.382 9.833 ( -0.000 -7.217 -6.613) 9.789 10.016 ( 0.000 7.948 6.162) 10.057 10.190 ( 0.000 1.980 3.831) 4.313 11.293 ( 0.000 3.918 8.453) 9.317 14.187 ( -0.000 0.476 -6.207) 6.225 15.032 ( 0.000 2.165 4.566) 5.053 15.042 ( 0.000 -0.055 0.826) 0.828 15.432 ( 0.000 -12.708 2.424) 12.938 16.265 ( -0.000 3.362 -0.398) 3.386 16.318 ( -0.000 0.219 -1.815) 1.828 19.111 ( 0.000 4.151 2.300) 4.746 19.683 ( -0.000 1.079 -0.285) 1.116 28.660 ( 0.000 4.354 3.011) 5.293 28.811 ( -0.000 2.705 -1.114) 2.926 29.253 ( 0.000 -1.058 4.422) 4.547 29.550 ( 0.000 -8.904 2.157) 9.162 29.776 ( -0.000 1.535 -5.510) 5.720 29.847 ( -0.000 0.340 -5.317) 5.328 30.984 ( 0.000 -7.155 1.412) 7.293 34.211 ( 0.000 10.489 5.420) 11.807 ======================= Grid point 89 (47/90) ======================= q-point: (-0.39 -0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.659 ( 10.855 -10.855 -12.933) 20.073 2.721 ( 13.474 -13.474 -10.659) 21.834 3.531 ( 1.347 -1.347 2.637) 3.253 3.665 ( 6.730 -6.730 2.981) 9.974 4.530 ( 5.293 -5.293 -15.975) 17.642 4.706 ( -2.404 2.404 10.866) 11.385 5.289 ( -0.190 0.190 -18.265) 18.267 5.474 ( 2.367 -2.367 -14.610) 14.989 5.504 ( 3.117 -3.117 -8.386) 9.475 6.049 ( -5.805 5.805 4.219) 9.230 6.207 ( 1.864 -1.864 4.355) 5.090 7.031 ( -1.982 1.982 -0.700) 2.890 8.359 ( 0.294 -0.294 3.089) 3.117 8.672 ( -8.022 8.022 1.845) 11.494 8.981 ( 1.494 -1.494 -1.209) 2.435 9.452 ( 2.347 -2.347 16.450) 16.782 9.743 ( 3.998 -3.998 -6.595) 8.687 10.136 ( -4.134 4.134 3.903) 7.030 10.187 ( -1.543 1.543 5.383) 5.808 11.334 ( -3.113 3.113 10.511) 11.395 14.210 ( -0.602 0.602 -6.951) 7.002 15.037 ( -0.862 0.862 0.145) 1.227 15.071 ( -0.286 0.286 6.743) 6.755 15.254 ( 7.589 -7.589 1.909) 10.901 16.281 ( -1.792 1.792 -0.431) 2.570 16.348 ( 1.015 -1.015 -2.943) 3.274 19.166 ( -1.925 1.925 4.372) 5.150 19.682 ( -2.933 2.933 -1.050) 4.278 28.745 ( -4.620 4.620 3.474) 7.400 28.774 ( -4.616 4.616 -0.312) 6.535 29.350 ( 4.014 -4.014 3.430) 6.633 29.355 ( 4.908 -4.908 3.806) 7.915 29.795 ( -0.797 0.797 -5.842) 5.950 29.865 ( 2.215 -2.215 -7.191) 7.843 30.916 ( 6.383 -6.383 1.081) 9.092 34.323 ( -8.878 8.878 7.715) 14.737 ======================= Grid point 92 (48/90) ======================= q-point: ( 0.61 -0.11 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.303 ( -1.814 28.356 5.054) 28.860 3.576 ( -1.282 6.947 -0.409) 7.076 3.918 ( -15.996 2.345 0.505) 16.175 4.074 ( -1.032 2.273 -0.064) 2.497 4.598 ( 1.132 3.496 -2.553) 4.474 4.811 ( -0.848 2.128 2.900) 3.696 5.193 ( 1.868 -0.865 2.329) 3.109 5.516 ( 5.406 -10.763 -1.460) 12.133 5.628 ( -1.224 1.078 2.143) 2.693 5.667 ( -0.686 -0.943 1.653) 2.023 6.442 ( -3.321 6.671 -1.514) 7.604 6.873 ( 2.148 -2.431 0.795) 3.340 8.438 ( -1.645 4.391 -0.115) 4.691 8.488 ( -1.515 -2.449 0.222) 2.888 9.083 ( -2.438 -0.647 1.974) 3.203 9.284 ( 6.637 -2.348 -3.115) 7.699 9.820 ( 1.673 -0.935 -1.979) 2.755 9.875 ( 0.907 -7.596 -0.718) 7.684 10.297 ( -3.227 9.754 1.243) 10.349 11.036 ( 3.399 -8.307 -2.981) 9.457 14.357 ( -2.333 6.949 2.304) 7.684 14.871 ( 2.044 -5.458 -1.298) 5.971 15.132 ( -0.651 3.899 -1.101) 4.104 15.506 ( -0.728 -5.497 0.896) 5.617 16.261 ( -1.013 3.588 -2.770) 4.645 16.403 ( 0.183 1.689 1.687) 2.394 19.058 ( 0.978 1.222 -0.127) 1.570 19.423 ( 1.921 -8.866 0.252) 9.076 28.464 ( 1.992 -3.982 -0.794) 4.523 28.517 ( 1.382 -6.262 0.292) 6.419 29.490 ( 0.025 4.736 -0.040) 4.736 29.607 ( -1.554 -1.123 -0.656) 2.026 29.831 ( -1.513 3.251 0.201) 3.591 29.985 ( 0.023 2.088 1.915) 2.833 31.649 ( -8.645 23.620 -1.411) 25.192 33.524 ( 8.595 -22.052 -0.444) 23.672 ======================= Grid point 95 (49/90) ======================= q-point: (-0.26 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( -0.000 -2.547 -24.527) 24.659 2.292 ( -0.000 -26.310 -22.378) 34.540 3.626 ( 0.000 2.265 7.632) 7.961 3.751 ( 0.000 -7.676 6.180) 9.855 4.130 ( -0.000 -10.520 -13.809) 17.360 4.547 ( -0.000 -7.307 -45.359) 45.944 4.821 ( -0.000 3.343 -6.117) 6.970 5.181 ( -0.000 1.024 -5.563) 5.656 5.315 ( -0.000 -9.164 -6.054) 10.984 6.202 ( 0.000 3.979 3.690) 5.426 6.257 ( 0.000 -1.221 2.001) 2.344 7.009 ( -0.000 2.195 -3.189) 3.871 8.508 ( 0.000 3.696 10.890) 11.500 8.842 ( -0.000 5.442 0.778) 5.497 8.916 ( -0.000 0.695 -0.526) 0.872 9.566 ( -0.000 -4.735 -5.773) 7.466 9.847 ( 0.000 7.936 17.347) 19.076 10.235 ( -0.000 0.820 -2.089) 2.245 10.254 ( 0.000 1.099 6.057) 6.156 11.588 ( 0.000 4.241 9.604) 10.499 14.115 ( -0.000 3.024 -3.779) 4.840 15.016 ( -0.000 0.191 -3.340) 3.345 15.159 ( 0.000 -10.116 -0.543) 10.130 15.296 ( 0.000 0.229 12.670) 12.672 16.331 ( 0.000 -0.337 3.192) 3.209 16.333 ( 0.000 -0.078 3.740) 3.741 19.242 ( -0.000 6.382 -0.245) 6.386 19.613 ( -0.000 1.299 -8.733) 8.830 28.808 ( -0.000 4.010 -1.457) 4.266 28.878 ( 0.000 4.162 2.953) 5.103 29.280 ( -0.000 0.572 -2.186) 2.260 29.399 ( 0.000 -9.331 1.047) 9.390 29.726 ( 0.000 -0.504 0.650) 0.823 29.758 ( 0.000 -2.762 0.068) 2.763 30.924 ( 0.000 -5.468 6.199) 8.266 34.536 ( -0.000 12.747 1.594) 12.846 ======================= Grid point 98 (50/90) ======================= q-point: (-0.26 -0.12 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.067 ( 7.460 27.241 -13.990) 31.519 3.562 ( 11.642 9.645 -5.145) 15.970 3.933 ( 11.205 6.386 3.416) 13.341 4.086 ( -4.464 -1.716 -0.855) 4.858 4.587 ( -1.962 4.375 -2.859) 5.582 4.756 ( 6.032 3.033 -2.385) 7.161 5.177 ( 6.962 2.437 -10.954) 13.206 5.325 ( 2.824 3.418 -8.439) 9.533 5.596 ( -2.833 -8.330 0.013) 8.799 5.648 ( -1.921 -4.092 2.086) 4.978 6.467 ( 0.331 5.371 0.957) 5.465 6.821 ( -1.069 -2.989 -3.890) 5.021 8.439 ( 1.881 0.779 -1.038) 2.286 8.519 ( 0.438 -0.100 3.227) 3.258 9.037 ( 2.355 0.069 -2.199) 3.223 9.324 ( -7.790 -4.368 0.110) 8.932 9.839 ( -2.410 -6.260 -2.901) 7.308 9.875 ( -5.406 -1.131 1.676) 5.771 10.275 ( 4.740 8.530 -0.904) 9.800 11.108 ( -8.125 -8.724 3.788) 12.509 14.359 ( 6.323 7.149 2.453) 9.854 14.913 ( -3.585 -4.438 2.827) 6.367 15.205 ( -1.615 4.244 5.464) 7.105 15.516 ( 2.712 -5.041 1.849) 6.015 16.268 ( -4.357 2.983 -1.792) 5.575 16.398 ( 2.274 -0.526 0.805) 2.469 18.990 ( -1.097 1.105 -6.401) 6.587 19.337 ( -1.409 -8.648 -7.779) 11.717 28.496 ( -2.712 -3.792 1.984) 5.066 28.539 ( -1.213 -5.634 2.793) 6.405 29.417 ( 0.204 4.062 -6.374) 7.561 29.599 ( -0.666 -2.137 -1.394) 2.637 29.935 ( 2.285 5.130 10.073) 11.533 30.069 ( 3.951 2.829 9.393) 10.575 31.658 ( 5.628 22.137 -0.707) 22.853 33.433 ( -9.429 -22.417 -9.301) 26.037 ======================= Grid point 99 (51/90) ======================= q-point: (-0.26 -0.12 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.676 ( -4.281 4.281 -8.234) 10.220 3.724 ( -1.038 1.038 -2.924) 3.271 3.860 ( -11.595 11.595 -1.041) 16.431 4.189 ( 2.936 -2.936 0.990) 4.269 4.591 ( -7.288 7.288 -6.333) 12.097 4.846 ( 4.090 -4.090 1.083) 5.884 5.304 ( 2.255 -2.255 8.148) 8.750 5.330 ( 4.067 -4.067 2.468) 6.259 5.520 ( 0.698 -0.698 -11.782) 11.823 5.543 ( 2.225 -2.225 -4.678) 5.638 6.539 ( -6.531 6.531 -3.489) 9.873 6.776 ( 4.459 -4.459 -3.150) 7.049 8.506 ( -1.995 1.995 -0.779) 2.927 8.521 ( -1.207 1.207 0.449) 1.765 9.091 ( 0.455 -0.455 0.497) 0.813 9.152 ( 3.691 -3.691 -1.704) 5.491 9.731 ( -0.300 0.300 -2.621) 2.656 9.770 ( 0.940 -0.940 -2.174) 2.548 10.548 ( -7.184 7.184 2.813) 10.542 10.818 ( 5.565 -5.565 -1.124) 7.950 14.588 ( -3.817 3.816 6.666) 8.577 14.746 ( 3.496 -3.496 1.040) 5.052 15.265 ( -4.014 4.014 5.022) 7.580 15.449 ( 3.953 -3.953 3.338) 6.511 16.257 ( -4.325 4.325 -4.761) 7.752 16.418 ( 2.566 -2.566 -1.150) 3.807 19.028 ( -2.063 2.063 -6.221) 6.871 19.189 ( 5.399 -5.399 -7.011) 10.366 28.424 ( 0.645 -0.645 2.490) 2.652 28.464 ( 2.417 -2.417 3.253) 4.718 29.501 ( -1.234 1.234 -4.851) 5.155 29.528 ( -0.041 0.041 -5.126) 5.126 30.018 ( -3.246 3.246 10.626) 11.575 30.142 ( 2.242 -2.242 12.772) 13.159 32.089 ( -21.131 21.131 -5.527) 30.391 32.964 ( 19.448 -19.448 -7.864) 28.606 ======================= Grid point 103 (52/90) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( -0.000 -0.000 -30.394) 30.394 1.393 ( -0.000 -0.000 -30.394) 30.394 3.180 ( -0.000 -0.000 -68.187) 68.187 3.684 ( -0.000 -0.000 -12.670) 12.670 3.819 ( 0.000 0.000 5.372) 5.372 3.819 ( 0.000 0.000 5.372) 5.372 4.674 ( -0.000 -0.000 -14.491) 14.491 5.167 ( 0.000 0.000 4.275) 4.275 5.167 ( 0.000 0.000 4.275) 4.275 6.243 ( -0.000 -0.000 -2.562) 2.562 6.243 ( -0.000 -0.000 -2.562) 2.562 6.954 ( -0.000 -0.000 -3.802) 3.802 8.847 ( 0.000 0.000 14.653) 14.653 8.917 ( -0.000 -0.000 -0.100) 0.100 8.917 ( -0.000 -0.000 -0.100) 0.100 9.417 ( -0.000 -0.000 -3.797) 3.797 10.157 ( -0.000 -0.000 -5.403) 5.403 10.157 ( -0.000 -0.000 -5.403) 5.403 10.543 ( 0.000 0.000 25.385) 25.385 11.818 ( 0.000 0.000 7.304) 7.304 14.116 ( -0.000 -0.000 -2.095) 2.095 14.925 ( -0.000 -0.000 -4.945) 4.945 14.925 ( -0.000 -0.000 -4.945) 4.945 15.669 ( 0.000 0.000 19.222) 19.222 16.426 ( 0.000 0.000 5.670) 5.670 16.426 ( 0.000 0.000 5.670) 5.670 19.339 ( 0.000 0.000 0.050) 0.050 19.380 ( -0.000 -0.000 -14.347) 14.347 28.797 ( -0.000 -0.000 -2.859) 2.859 29.025 ( 0.000 0.000 4.848) 4.848 29.189 ( -0.000 -0.000 -6.067) 6.067 29.189 ( -0.000 -0.000 -6.067) 6.067 29.784 ( 0.000 0.000 4.591) 4.591 29.784 ( 0.000 0.000 4.591) 4.591 31.019 ( 0.000 0.000 7.597) 7.597 34.747 ( 0.000 0.000 1.481) 1.481 ======================= Grid point 105 (53/90) ======================= q-point: (-0.13 -0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( 19.196 19.196 -16.651) 31.847 2.909 ( 23.488 23.488 -12.131) 35.363 3.739 ( 8.617 8.617 -14.266) 18.762 4.160 ( -2.729 -2.729 -0.849) 3.951 4.308 ( 14.411 14.411 -23.748) 31.294 4.458 ( 3.537 3.537 -6.395) 8.118 4.510 ( 8.379 8.379 -6.278) 13.409 5.440 ( 4.139 4.139 12.073) 13.417 5.486 ( 2.688 2.688 -1.038) 3.940 5.905 ( -7.348 -7.348 2.768) 10.754 6.514 ( 1.769 1.769 7.428) 7.838 6.784 ( -3.724 -3.724 -4.311) 6.806 8.396 ( -3.805 -3.805 -3.776) 6.573 8.631 ( -1.686 -1.686 6.521) 6.943 8.981 ( 0.046 0.046 -1.553) 1.554 9.388 ( -4.635 -4.635 -7.039) 9.619 9.858 ( -5.755 -5.755 -4.384) 9.244 9.958 ( 3.356 3.356 -0.687) 4.795 10.210 ( -4.357 -4.357 -2.002) 6.479 11.408 ( -9.159 -9.159 5.257) 13.978 14.275 ( 7.920 7.920 5.224) 12.359 15.000 ( 0.879 0.879 0.034) 1.244 15.444 ( -3.553 -3.553 11.932) 12.947 15.477 ( 3.944 3.944 2.176) 5.986 16.333 ( -4.365 -4.365 -3.241) 6.973 16.412 ( -1.365 -1.365 3.924) 4.374 18.833 ( -2.069 -2.069 -11.926) 12.280 19.173 ( -4.352 -4.352 -13.016) 14.398 28.585 ( -2.749 -2.749 1.352) 4.116 28.718 ( -4.450 -4.450 6.842) 9.296 29.237 ( 1.307 1.307 -8.445) 8.645 29.605 ( -3.246 -3.246 -1.743) 4.910 30.160 ( 9.155 9.155 23.049) 26.437 30.170 ( 6.426 6.426 9.900) 13.438 31.461 ( 10.428 10.428 0.474) 14.755 33.442 ( -18.842 -18.842 -21.126) 34.005 ======================= Grid point 106 (54/90) ======================= q-point: (-0.13 -0.12 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.248 ( 16.348 16.348 -11.700) 25.912 3.745 ( 8.400 8.400 -2.193) 12.080 3.858 ( -3.200 -3.200 -12.632) 13.419 4.062 ( 4.255 4.255 0.416) 6.031 4.581 ( -0.374 -0.374 -18.766) 18.773 4.617 ( 0.350 0.350 -5.414) 5.437 4.968 ( 12.573 12.573 -7.852) 19.437 5.389 ( -7.406 -7.406 -2.575) 10.786 5.595 ( 2.809 2.809 16.457) 16.930 5.682 ( -2.389 -2.389 10.847) 11.361 6.543 ( 0.680 0.680 -1.685) 1.941 6.628 ( -3.285 -3.285 -6.349) 7.867 8.403 ( 3.275 3.275 -5.130) 6.911 8.555 ( -2.785 -2.785 -1.096) 4.089 9.027 ( 2.743 2.743 0.031) 3.879 9.192 ( -4.525 -4.525 -0.792) 6.448 9.670 ( -2.022 -2.022 -5.306) 6.027 9.760 ( -6.080 -6.080 -5.697) 10.315 10.483 ( 11.176 11.176 0.681) 15.820 10.969 ( -11.463 -11.463 3.083) 16.502 14.634 ( 8.484 8.484 8.200) 14.533 14.931 ( -4.925 -4.925 7.867) 10.507 15.397 ( 1.956 1.956 4.156) 4.993 15.518 ( -2.091 -2.091 4.799) 5.637 16.224 ( 0.319 0.319 -7.217) 7.231 16.316 ( -2.934 -2.934 -1.161) 4.308 18.846 ( 2.178 2.178 -10.003) 10.466 18.986 ( -4.214 -4.214 -11.115) 12.612 28.515 ( -0.362 -0.362 4.468) 4.497 28.563 ( -2.609 -2.609 6.749) 7.691 29.322 ( 2.744 2.744 -8.364) 9.221 29.458 ( -3.567 -3.567 -6.294) 8.066 30.382 ( 3.156 3.156 16.877) 17.457 30.402 ( 2.475 2.475 22.495) 22.766 31.996 ( 14.896 14.896 -9.012) 22.913 32.681 ( -17.468 -17.468 -17.419) 30.227 ======================= Grid point 118 (55/90) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -0.000 16.955 0.000) 16.955 1.539 ( -0.000 34.029 0.000) 34.029 2.583 ( -0.000 54.978 0.000) 54.978 3.829 ( -0.000 15.387 0.000) 15.387 4.138 ( 0.000 -4.624 -0.000) 4.624 4.160 ( -0.000 12.816 0.000) 12.816 4.210 ( -0.000 9.440 0.000) 9.440 5.524 ( 0.000 -0.262 -0.000) 0.262 5.672 ( -0.000 8.880 0.000) 8.880 5.975 ( 0.000 -2.255 -0.000) 2.255 6.784 ( 0.000 -3.723 -0.000) 3.723 7.597 ( 0.000 -15.676 -0.000) 15.676 7.983 ( -0.000 0.403 0.000) 0.403 8.933 ( -0.000 0.596 0.000) 0.596 8.947 ( -0.000 2.204 0.000) 2.204 9.004 ( 0.000 -8.234 -0.000) 8.234 9.393 ( -0.000 2.307 0.000) 2.307 10.040 ( -0.000 2.047 0.000) 2.047 10.148 ( 0.000 -14.497 -0.000) 14.497 11.744 ( 0.000 -10.727 -0.000) 10.727 14.319 ( -0.000 10.984 0.000) 10.984 14.787 ( 0.000 -0.488 -0.000) 0.488 15.617 ( -0.000 12.794 0.000) 12.794 15.881 ( 0.000 -15.774 -0.000) 15.774 16.364 ( 0.000 -8.673 -0.000) 8.673 16.604 ( -0.000 1.164 0.000) 1.164 18.399 ( -0.000 4.499 0.000) 4.499 18.913 ( 0.000 -0.919 -0.000) 0.919 28.670 ( 0.000 -1.840 -0.000) 1.840 28.986 ( 0.000 -2.034 -0.000) 2.034 29.064 ( 0.000 -3.968 -0.000) 3.968 29.806 ( 0.000 -5.671 -0.000) 5.671 29.970 ( -0.000 3.101 0.000) 3.101 31.189 ( 0.000 -1.473 -0.000) 1.473 31.390 ( -0.000 11.599 0.000) 11.599 32.628 ( 0.000 -6.607 -0.000) 6.607 ======================= Grid point 119 (56/90) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 48.298 9.623 0.000) 49.247 2.305 ( 9.201 27.020 0.000) 28.544 3.599 ( 0.866 36.075 0.000) 36.085 3.967 ( -6.503 -1.529 -0.000) 6.680 4.148 ( 4.490 6.942 0.000) 8.267 4.322 ( 3.918 -5.178 0.000) 6.493 4.593 ( 4.642 21.237 0.000) 21.738 5.580 ( 6.145 2.127 0.000) 6.503 5.844 ( -7.311 -2.949 -0.000) 7.884 5.915 ( 1.594 12.077 0.000) 12.182 6.650 ( -3.249 -6.222 -0.000) 7.019 7.140 ( -7.025 -18.497 -0.000) 19.786 8.043 ( 0.795 5.071 0.000) 5.133 8.773 ( -4.263 -8.832 -0.000) 9.806 8.930 ( -0.564 2.354 0.000) 2.421 9.063 ( 3.108 4.131 0.000) 5.169 9.533 ( 6.498 -2.017 0.000) 6.803 9.759 ( -5.564 -13.405 -0.000) 14.514 10.128 ( 3.107 4.471 0.000) 5.444 11.424 ( -4.842 -14.511 -0.000) 15.298 14.612 ( 4.304 10.521 0.000) 11.367 14.870 ( 7.908 1.582 0.000) 8.064 15.518 ( -0.312 -17.643 -0.000) 17.646 15.893 ( -1.588 15.452 0.000) 15.533 16.064 ( -8.418 -9.419 -0.000) 12.633 16.600 ( -3.287 0.080 -0.000) 3.288 18.502 ( 0.813 4.060 0.000) 4.140 18.833 ( -4.632 -1.080 -0.000) 4.757 28.646 ( 0.203 -0.047 0.000) 0.208 28.949 ( -1.365 -4.494 -0.000) 4.697 28.961 ( 1.371 -1.916 0.000) 2.356 29.510 ( -8.939 -7.355 -0.000) 11.576 30.264 ( 16.228 3.229 0.000) 16.546 31.204 ( 7.164 -7.030 0.000) 10.037 31.651 ( -1.533 13.548 0.000) 13.634 32.373 ( -11.381 -4.129 -0.000) 12.107 ======================= Grid point 120 (57/90) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.898 ( 45.945 5.759 0.000) 46.305 2.994 ( 9.988 18.929 0.000) 21.402 3.537 ( -11.533 -8.692 -0.000) 14.441 3.845 ( -2.528 -31.510 -0.000) 31.612 4.334 ( -0.190 19.381 0.000) 19.382 4.457 ( 3.450 2.630 0.000) 4.338 5.121 ( 3.036 20.017 0.000) 20.246 5.548 ( -14.264 -3.400 -0.000) 14.664 5.913 ( 12.900 8.684 0.000) 15.550 6.223 ( 3.457 12.432 0.000) 12.904 6.364 ( -7.187 -11.346 -0.000) 13.431 6.615 ( -10.394 -12.210 -0.000) 16.035 8.224 ( 3.052 7.910 0.000) 8.478 8.486 ( -7.004 -6.636 -0.000) 9.649 9.055 ( 5.765 4.843 0.000) 7.529 9.245 ( 3.972 6.097 0.000) 7.277 9.360 ( -5.603 -11.929 -0.000) 13.180 9.463 ( -4.615 -4.908 -0.000) 6.737 10.463 ( 13.040 9.163 0.000) 15.937 10.962 ( -8.138 -15.835 -0.000) 17.804 14.877 ( 9.554 2.338 0.000) 9.836 15.161 ( -0.449 -15.079 -0.000) 15.085 15.209 ( 10.908 9.807 0.000) 14.669 15.654 ( -10.855 -10.072 -0.000) 14.808 16.190 ( -0.365 14.418 0.000) 14.423 16.454 ( -9.781 -0.617 -0.000) 9.800 18.600 ( 0.640 4.027 0.000) 4.077 18.708 ( -4.918 -0.828 -0.000) 4.987 28.689 ( 2.024 2.030 0.000) 2.866 28.806 ( -2.737 -3.964 -0.000) 4.817 29.016 ( 4.566 1.031 0.000) 4.681 29.203 ( -5.311 -6.890 -0.000) 8.700 30.710 ( 20.506 1.118 0.000) 20.537 31.090 ( 4.880 -17.407 -0.000) 18.078 31.870 ( -4.761 13.886 -0.000) 14.680 32.073 ( -15.061 3.377 -0.000) 15.435 ======================= Grid point 125 (58/90) ======================= q-point: ( 0.28 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 0.000 12.542 17.725) 21.714 2.498 ( 0.000 24.761 24.173) 34.604 3.782 ( 0.000 38.006 16.278) 41.345 4.037 ( -0.000 7.499 -5.260) 9.160 4.134 ( 0.000 -6.804 9.600) 11.767 4.306 ( 0.000 -3.144 2.272) 3.879 4.553 ( -0.000 21.832 1.112) 21.861 5.521 ( 0.000 1.049 0.485) 1.156 5.558 ( -0.000 5.427 -16.021) 16.915 6.198 ( 0.000 3.504 10.118) 10.708 6.715 ( 0.000 -4.793 2.747) 5.525 6.728 ( -0.000 -6.094 -29.926) 30.541 8.311 ( 0.000 -2.234 11.724) 11.935 8.796 ( -0.000 -7.727 -1.226) 7.824 8.936 ( -0.000 0.919 -1.097) 1.431 9.187 ( 0.000 -3.195 12.557) 12.957 9.513 ( 0.000 2.980 6.499) 7.150 9.871 ( 0.000 -16.013 4.126) 16.536 10.108 ( 0.000 2.529 0.999) 2.720 11.451 ( -0.000 -14.001 -2.208) 14.174 14.468 ( -0.000 12.660 -8.383) 15.184 14.811 ( 0.000 -0.649 3.258) 3.322 15.505 ( -0.000 -15.054 -2.869) 15.325 15.793 ( -0.000 9.270 -9.019) 12.934 16.197 ( 0.000 -7.188 2.723) 7.686 16.590 ( -0.000 1.682 -3.994) 4.334 18.585 ( 0.000 1.981 8.177) 8.414 19.047 ( 0.000 -1.175 13.281) 13.333 28.656 ( 0.000 -0.719 1.011) 1.241 28.892 ( -0.000 -4.158 -6.125) 7.403 28.978 ( 0.000 -2.619 3.769) 4.589 29.694 ( 0.000 -8.048 3.627) 8.828 30.014 ( -0.000 4.378 -3.440) 5.568 30.814 ( -0.000 6.562 -29.527) 30.247 31.354 ( -0.000 5.836 -9.893) 11.485 33.055 ( 0.000 -8.998 33.661) 34.843 ======================= Grid point 126 (59/90) ======================= q-point: ( 0.28 -0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 38.507 9.024 8.847) 40.528 3.025 ( 6.408 17.020 17.606) 25.313 3.829 ( -5.151 -19.670 4.542) 20.835 3.999 ( -4.648 -12.110 8.211) 15.351 4.291 ( 8.260 3.240 -1.520) 9.002 4.417 ( 0.980 17.962 9.995) 20.579 5.048 ( 1.282 21.396 -2.702) 21.605 5.646 ( -2.501 2.792 -10.641) 11.282 5.673 ( 6.169 7.440 -1.653) 9.805 6.178 ( -7.076 3.981 -3.223) 8.735 6.462 ( -4.804 -10.887 -7.072) 13.843 6.683 ( 1.216 -2.524 0.622) 2.870 8.320 ( -0.972 3.630 8.735) 9.509 8.603 ( -3.858 -5.251 0.097) 6.516 8.985 ( 2.036 2.651 0.259) 3.353 9.193 ( 0.945 1.336 1.669) 2.337 9.537 ( -1.573 -8.323 7.096) 11.049 9.587 ( -0.663 -3.235 6.655) 7.429 10.236 ( 6.488 5.124 -1.311) 8.371 11.092 ( -4.390 -15.001 -0.046) 15.630 14.711 ( 1.316 6.464 -4.880) 8.205 14.927 ( 8.741 4.387 -2.987) 10.226 15.191 ( 0.879 -13.902 1.193) 13.981 15.721 ( -4.830 -9.377 -8.451) 13.515 16.230 ( -1.775 10.488 0.439) 10.647 16.584 ( -4.225 1.602 -2.780) 5.306 18.644 ( 0.418 2.708 5.559) 6.197 18.971 ( -4.879 0.040 13.232) 14.103 28.634 ( -1.298 0.338 -1.980) 2.391 28.794 ( -2.126 -2.411 -4.880) 5.843 28.985 ( 4.997 -1.461 5.389) 7.494 29.410 ( -5.601 -9.089 6.194) 12.343 30.260 ( 11.841 2.856 -6.268) 13.699 30.863 ( 5.484 -7.503 -14.519) 17.239 31.501 ( -1.348 7.595 -19.137) 20.633 32.871 ( -9.078 1.869 30.059) 31.456 ======================= Grid point 127 (60/90) ======================= q-point: ( 0.28 -0.15 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.006 ( 17.106 -17.106 3.426) 24.432 3.043 ( 16.053 -16.053 0.231) 22.704 3.389 ( 3.025 -3.025 15.865) 16.432 3.736 ( -4.929 4.929 15.899) 17.360 4.481 ( 0.242 -0.242 -3.613) 3.629 4.579 ( 1.340 -1.340 9.711) 9.894 5.365 ( -6.843 6.843 -9.276) 13.405 5.569 ( -8.037 8.037 0.669) 11.386 5.967 ( -1.865 1.865 -7.973) 8.398 6.132 ( -0.598 0.598 -12.192) 12.221 6.175 ( 1.528 -1.528 -1.520) 2.642 6.667 ( -1.915 1.915 8.766) 9.175 8.380 ( -0.613 0.613 1.800) 1.997 8.473 ( -2.216 2.216 4.450) 5.442 9.112 ( 0.281 -0.281 -1.481) 1.533 9.160 ( 1.393 -1.393 0.188) 1.979 9.465 ( -0.342 0.342 7.085) 7.101 9.483 ( -0.995 0.995 8.768) 8.880 10.496 ( 5.559 -5.559 -6.814) 10.403 10.760 ( 1.767 -1.767 5.795) 6.311 14.820 ( 2.089 -2.089 -2.118) 3.636 14.972 ( 4.321 -4.321 -2.553) 6.622 15.257 ( 2.824 -2.824 -4.482) 6.003 15.424 ( 2.348 -2.348 -4.361) 5.481 16.372 ( -6.377 6.377 -5.122) 10.372 16.517 ( -4.718 4.718 1.405) 6.819 18.687 ( -0.642 0.642 4.347) 4.441 18.905 ( -3.894 3.894 13.568) 14.642 28.626 ( -0.334 0.334 -5.240) 5.261 28.737 ( -1.212 1.212 -3.284) 3.705 29.095 ( 3.586 -3.586 6.698) 8.401 29.178 ( 2.369 -2.369 7.409) 8.131 30.474 ( 4.745 -4.745 -13.345) 14.937 30.791 ( 11.011 -11.011 -3.469) 15.953 31.570 ( -4.934 4.934 -21.538) 22.640 32.791 ( -9.412 9.412 28.444) 31.404 ======================= Grid point 133 (61/90) ======================= q-point: ( 0.41 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( 0.000 8.116 19.462) 21.086 3.404 ( 0.000 11.546 21.904) 24.761 3.923 ( -0.000 1.794 -14.022) 14.136 3.949 ( 0.000 -18.254 3.845) 18.655 4.275 ( 0.000 -6.995 3.238) 7.708 4.851 ( 0.000 13.466 28.569) 31.583 4.951 ( -0.000 15.561 -5.166) 16.396 5.414 ( -0.000 8.093 -9.187) 12.244 5.609 ( 0.000 5.320 1.448) 5.514 6.149 ( -0.000 -3.354 -15.960) 16.309 6.309 ( 0.000 -3.212 -0.185) 3.218 6.780 ( 0.000 1.729 6.635) 6.856 8.408 ( -0.000 -0.943 -1.478) 1.753 8.741 ( 0.000 -1.734 5.898) 6.148 8.934 ( -0.000 1.198 -1.180) 1.681 9.225 ( 0.000 -4.053 1.144) 4.211 9.709 ( 0.000 -7.447 5.890) 9.495 9.770 ( 0.000 3.044 10.934) 11.350 10.138 ( -0.000 -0.109 -2.140) 2.142 11.145 ( 0.000 -10.878 0.654) 10.898 14.507 ( -0.000 9.449 -11.051) 14.540 14.888 ( 0.000 -0.655 5.076) 5.118 15.136 ( -0.000 -9.333 -5.037) 10.605 15.625 ( -0.000 -9.377 -3.223) 9.915 16.243 ( -0.000 6.596 -1.370) 6.736 16.515 ( -0.000 1.770 -6.370) 6.611 18.799 ( 0.000 1.399 8.715) 8.827 19.341 ( 0.000 -0.041 14.445) 14.445 28.627 ( -0.000 -1.274 -2.393) 2.711 28.769 ( -0.000 0.636 -0.223) 0.674 29.028 ( 0.000 -2.764 6.241) 6.825 29.603 ( 0.000 -9.593 4.840) 10.745 30.005 ( -0.000 4.583 -6.453) 7.915 30.368 ( -0.000 3.439 -22.276) 22.540 31.228 ( -0.000 -0.324 -7.907) 7.914 33.537 ( 0.000 -0.190 22.399) 22.399 ======================= Grid point 134 (62/90) ======================= q-point: ( 0.41 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 393 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( 29.894 5.729 13.035) 33.112 3.204 ( -2.337 -32.473 6.860) 33.272 3.732 ( 3.091 2.312 21.112) 21.462 3.933 ( -2.220 -1.988 -6.850) 7.470 4.217 ( 6.282 -4.140 -9.480) 12.103 4.987 ( 0.476 0.254 28.119) 28.124 5.194 ( -0.527 6.564 -12.389) 14.030 5.634 ( -0.458 11.538 -5.037) 12.598 5.821 ( 2.605 9.991 -1.961) 10.510 5.963 ( -9.744 -0.371 -13.196) 16.408 6.195 ( -1.376 -7.529 -0.551) 7.674 6.847 ( -0.026 2.928 6.807) 7.410 8.398 ( 1.011 -0.790 -1.037) 1.650 8.602 ( -5.613 -0.420 1.382) 5.796 9.042 ( 4.574 0.654 0.182) 4.625 9.179 ( 0.496 -2.379 1.623) 2.922 9.654 ( -0.708 3.340 9.648) 10.234 9.763 ( -4.503 -0.040 10.753) 11.658 10.191 ( 6.997 -2.883 -6.212) 9.791 10.930 ( -2.582 -4.885 6.771) 8.740 14.674 ( 1.828 3.445 -13.441) 13.996 14.853 ( -1.720 -2.413 1.681) 3.407 15.091 ( 8.769 -0.775 1.961) 9.019 15.358 ( -2.328 -11.937 -3.284) 12.598 16.363 ( -4.007 7.214 -5.264) 9.788 16.548 ( -0.599 1.715 -4.475) 4.830 18.831 ( 0.253 0.874 8.489) 8.538 19.310 ( -4.326 2.699 14.312) 15.193 28.595 ( -2.934 1.806 -1.618) 3.806 28.725 ( -3.811 1.312 -1.320) 4.242 29.103 ( 8.852 -0.867 7.522) 11.648 29.348 ( -1.675 -10.505 6.784) 12.617 30.136 ( 2.619 2.324 -10.202) 10.786 30.412 ( 5.388 -4.748 -14.580) 16.252 31.251 ( 1.528 -0.340 -12.492) 12.589 33.519 ( -7.470 6.625 22.694) 24.793 ======================= Grid point 140 (63/90) ======================= q-point: (-0.46 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 0.000 3.701 11.657) 12.231 3.357 ( 0.000 -29.425 3.230) 29.602 3.608 ( -0.000 -0.101 -14.405) 14.406 3.893 ( -0.000 -7.118 -6.040) 9.335 4.299 ( 0.000 -0.501 20.995) 21.001 4.890 ( -0.000 0.260 -14.145) 14.148 5.469 ( -0.000 10.298 -8.875) 13.595 5.478 ( 0.000 0.771 12.652) 12.676 5.756 ( -0.000 4.220 -5.166) 6.670 5.902 ( -0.000 2.086 -0.908) 2.275 6.201 ( 0.000 -4.705 0.825) 4.777 6.959 ( 0.000 3.739 3.339) 5.012 8.327 ( -0.000 0.144 -2.471) 2.475 8.748 ( 0.000 -3.835 1.046) 3.975 8.934 ( -0.000 1.199 -1.198) 1.695 9.230 ( 0.000 -1.001 5.120) 5.217 9.864 ( 0.000 6.356 8.462) 10.584 9.972 ( -0.000 -6.056 -6.335) 8.764 10.048 ( 0.000 1.993 9.203) 9.416 11.118 ( 0.000 -0.626 8.068) 8.093 14.372 ( -0.000 2.345 -11.564) 11.800 14.981 ( 0.000 -0.410 4.509) 4.527 14.994 ( -0.000 0.061 -0.102) 0.119 15.371 ( 0.000 -13.292 2.456) 13.517 16.317 ( -0.000 5.308 -4.026) 6.662 16.409 ( -0.000 1.104 -6.219) 6.316 19.003 ( 0.000 1.886 7.441) 7.676 19.602 ( 0.000 1.647 7.970) 8.138 28.618 ( 0.000 3.363 0.747) 3.445 28.817 ( 0.000 2.126 0.600) 2.209 29.120 ( 0.000 -2.123 7.245) 7.550 29.485 ( 0.000 -10.779 4.309) 11.608 29.932 ( -0.000 3.286 -8.318) 8.944 30.042 ( -0.000 0.798 -13.013) 13.038 31.023 ( -0.000 -4.801 -5.613) 7.386 34.001 ( 0.000 7.132 14.631) 16.277 ======================= Grid point 141 (64/90) ======================= q-point: (-0.46 -0.17 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.717 ( 11.122 -11.122 6.583) 17.051 2.741 ( 11.964 -11.964 7.726) 18.601 3.637 ( 1.010 -1.010 -12.258) 12.341 3.777 ( 7.088 -7.088 -12.728) 16.202 4.306 ( 0.274 -0.274 25.213) 25.216 4.890 ( 1.262 -1.262 -18.141) 18.229 5.473 ( 1.552 -1.552 11.091) 11.306 5.664 ( -3.639 3.639 -13.218) 14.184 5.708 ( -1.687 1.687 -9.907) 10.190 5.975 ( -5.131 5.131 2.131) 7.563 6.122 ( 2.019 -2.019 3.498) 4.515 7.005 ( -1.655 1.655 3.352) 4.088 8.353 ( 0.812 -0.812 -1.545) 1.925 8.639 ( -5.798 5.798 0.768) 8.235 9.011 ( 1.493 -1.493 -1.567) 2.629 9.200 ( 4.629 -4.629 7.478) 9.939 9.878 ( 1.789 -1.789 -4.851) 5.471 9.991 ( -3.843 3.843 9.568) 11.004 10.046 ( 0.338 -0.338 6.657) 6.674 11.108 ( -1.462 1.462 10.871) 11.066 14.408 ( -0.563 0.563 -12.078) 12.105 14.945 ( -1.221 1.221 5.320) 5.594 15.068 ( 1.059 -1.059 -3.378) 3.695 15.168 ( 7.547 -7.547 5.769) 12.132 16.351 ( -3.713 3.713 -5.674) 7.731 16.448 ( 0.544 -0.544 -6.010) 6.059 19.027 ( -0.536 0.536 8.460) 8.494 19.612 ( -2.926 2.926 7.635) 8.684 28.685 ( -4.664 4.664 2.081) 6.916 28.767 ( -3.811 3.811 0.702) 5.435 29.232 ( 5.231 -5.231 7.224) 10.340 29.259 ( 5.980 -5.980 5.198) 9.926 29.964 ( -1.770 1.770 -9.617) 9.937 30.069 ( 2.636 -2.636 -11.209) 11.813 30.982 ( 3.572 -3.572 -7.883) 9.363 34.073 ( -6.627 6.627 16.063) 18.598 ======================= Grid point 147 (65/90) ======================= q-point: (-0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( -0.000 -0.715 -12.231) 12.252 2.683 ( -0.000 -23.686 -12.939) 26.990 3.487 ( 0.000 1.713 2.737) 3.229 3.619 ( 0.000 -9.689 3.459) 10.288 4.469 ( -0.000 -5.891 -18.055) 18.992 4.731 ( 0.000 3.588 12.410) 12.918 5.313 ( -0.000 -3.601 -21.825) 22.120 5.381 ( -0.000 3.753 -12.492) 13.043 5.512 ( -0.000 -6.516 -12.175) 13.809 6.111 ( 0.000 5.551 4.727) 7.291 6.190 ( 0.000 -1.718 3.819) 4.188 7.052 ( -0.000 2.232 -0.588) 2.308 8.351 ( 0.000 1.173 3.588) 3.775 8.819 ( 0.000 7.052 2.031) 7.339 8.933 ( -0.000 0.968 -1.116) 1.477 9.407 ( 0.000 -4.067 19.466) 19.887 9.699 ( -0.000 -5.056 -6.836) 8.503 10.167 ( 0.000 5.569 5.035) 7.508 10.219 ( 0.000 0.828 3.901) 3.988 11.368 ( 0.000 2.854 11.205) 11.563 14.222 ( -0.000 2.601 -6.804) 7.285 15.041 ( 0.000 -0.044 1.186) 1.187 15.073 ( 0.000 1.515 5.507) 5.711 15.172 ( 0.000 -10.877 2.506) 11.162 16.313 ( -0.000 1.279 -2.014) 2.386 16.323 ( -0.000 0.177 -2.619) 2.625 19.186 ( 0.000 2.531 5.345) 5.914 19.718 ( -0.000 1.964 -0.959) 2.186 28.780 ( 0.000 6.558 2.914) 7.176 28.864 ( -0.000 2.218 -0.496) 2.273 29.233 ( 0.000 -0.762 5.841) 5.890 29.352 ( 0.000 -9.347 3.932) 10.141 29.806 ( -0.000 1.145 -7.430) 7.518 29.834 ( -0.000 -1.128 -7.164) 7.253 30.847 ( 0.000 -5.106 0.214) 5.110 34.422 ( 0.000 8.304 9.225) 12.412 ======================= Grid point 151 (66/90) ======================= q-point: ( 0.68 -0.18 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.673 ( -7.758 7.758 6.493) 12.750 3.802 ( -3.013 3.013 -2.880) 5.143 3.934 ( -8.311 8.311 -4.501) 12.585 4.133 ( -0.488 0.488 3.270) 3.341 4.672 ( -3.289 3.289 -1.823) 4.995 4.817 ( 1.765 -1.765 1.508) 2.917 5.174 ( 0.483 -0.483 1.453) 1.606 5.299 ( 7.233 -7.233 -1.479) 10.335 5.648 ( -0.339 0.339 3.472) 3.505 5.656 ( 0.065 -0.065 -1.953) 1.955 6.588 ( -6.040 6.040 -1.063) 8.608 6.801 ( 3.895 -3.895 0.828) 5.570 8.500 ( -2.375 2.375 1.028) 3.512 8.518 ( -2.091 2.091 -0.893) 3.089 9.070 ( -0.405 0.405 1.364) 1.479 9.190 ( 5.419 -5.419 -1.549) 7.819 9.763 ( 1.321 -1.321 -0.499) 1.934 9.796 ( 2.155 -2.155 -0.901) 3.178 10.502 ( -8.455 8.455 1.572) 12.060 10.852 ( 7.881 -7.881 -2.059) 11.333 14.505 ( -6.005 6.005 1.548) 8.632 14.749 ( 5.337 -5.337 -1.172) 7.638 15.218 ( -3.665 3.665 -0.912) 5.263 15.396 ( 4.246 -4.246 0.946) 6.078 16.335 ( -2.852 2.852 -2.138) 4.565 16.412 ( 0.603 -0.603 1.572) 1.789 19.096 ( -2.133 2.133 -0.024) 3.016 19.263 ( 5.444 -5.444 0.147) 7.700 28.404 ( 1.495 -1.495 -0.630) 2.206 28.424 ( 2.335 -2.335 0.472) 3.335 29.552 ( -1.368 1.368 0.514) 2.001 29.592 ( 0.364 -0.364 -0.712) 0.878 29.904 ( -3.007 3.007 -0.372) 4.269 29.992 ( 0.904 -0.904 1.090) 1.680 32.157 ( -21.091 21.091 -0.979) 29.843 33.044 ( 20.309 -20.309 0.285) 28.722 ======================= Grid point 154 (67/90) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( -0.000 -0.000 -25.250) 25.250 1.981 ( -0.000 -0.000 -25.250) 25.250 3.665 ( 0.000 0.000 8.792) 8.792 3.665 ( 0.000 0.000 8.792) 8.792 4.001 ( -0.000 -0.000 -17.317) 17.317 4.457 ( -0.000 -0.000 -52.081) 52.081 4.887 ( -0.000 -0.000 -3.688) 3.688 5.194 ( -0.000 -0.000 -6.744) 6.744 5.194 ( -0.000 -0.000 -6.744) 6.744 6.244 ( 0.000 0.000 2.152) 2.152 6.244 ( 0.000 0.000 2.152) 2.152 7.032 ( -0.000 -0.000 -3.239) 3.239 8.543 ( 0.000 0.000 12.797) 12.797 8.925 ( -0.000 -0.000 -0.690) 0.690 8.925 ( -0.000 -0.000 -0.690) 0.690 9.514 ( -0.000 -0.000 -5.424) 5.424 9.943 ( 0.000 0.000 30.694) 30.694 10.244 ( -0.000 -0.000 -2.170) 2.170 10.244 ( -0.000 -0.000 -2.170) 2.170 11.634 ( 0.000 0.000 10.130) 10.130 14.168 ( -0.000 -0.000 -3.061) 3.061 15.018 ( -0.000 -0.000 -3.248) 3.248 15.018 ( -0.000 -0.000 -3.248) 3.248 15.309 ( 0.000 0.000 14.251) 14.251 16.327 ( 0.000 0.000 2.988) 2.988 16.327 ( 0.000 0.000 2.988) 2.988 19.311 ( 0.000 0.000 2.861) 2.861 19.634 ( -0.000 -0.000 -9.113) 9.113 28.861 ( -0.000 -0.000 -2.920) 2.920 28.929 ( 0.000 0.000 4.042) 4.042 29.285 ( -0.000 -0.000 -1.486) 1.486 29.285 ( -0.000 -0.000 -1.486) 1.486 29.722 ( -0.000 -0.000 -0.189) 0.189 29.722 ( -0.000 -0.000 -0.189) 0.189 30.863 ( 0.000 0.000 6.425) 6.425 34.681 ( 0.000 0.000 5.188) 5.188 ======================= Grid point 157 (68/90) ======================= q-point: (-0.19 -0.19 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.487 ( 13.294 13.294 -10.663) 21.614 3.797 ( 5.196 5.196 -2.316) 7.705 4.018 ( 4.957 4.957 3.289) 7.744 4.050 ( -1.348 -1.348 -5.727) 6.036 4.683 ( 2.882 2.882 -0.860) 4.166 4.776 ( -0.644 -0.644 -2.951) 3.089 5.230 ( 2.477 2.477 0.221) 3.510 5.393 ( -7.293 -7.293 5.724) 11.796 5.409 ( 4.903 4.903 -10.860) 12.884 5.597 ( -2.722 -2.722 -4.860) 6.200 6.583 ( 4.239 4.239 -1.436) 6.164 6.744 ( -3.335 -3.335 -4.397) 6.448 8.475 ( 2.978 2.978 -1.883) 4.613 8.548 ( 0.573 0.573 1.467) 1.676 9.041 ( 1.423 1.423 -1.197) 2.342 9.206 ( -6.129 -6.129 -0.141) 8.670 9.748 ( -1.736 -1.736 -2.103) 3.233 9.812 ( -4.097 -4.097 0.046) 5.794 10.480 ( 9.772 9.772 -0.507) 13.828 10.904 ( -9.941 -9.941 2.890) 14.352 14.518 ( 7.406 7.406 2.930) 10.876 14.802 ( -5.786 -5.786 4.231) 9.212 15.290 ( 2.813 2.813 5.167) 6.521 15.424 ( -2.861 -2.861 3.403) 5.287 16.332 ( 0.677 0.677 -2.688) 2.853 16.363 ( -0.538 -0.538 -2.769) 2.872 19.027 ( 2.102 2.102 -6.431) 7.085 19.185 ( -5.007 -5.007 -7.081) 10.014 28.443 ( -1.632 -1.632 2.234) 3.212 28.451 ( -2.056 -2.056 3.810) 4.793 29.478 ( 2.010 2.010 -6.018) 6.656 29.561 ( -1.745 -1.745 -3.364) 4.172 30.037 ( 3.235 3.235 12.050) 12.890 30.093 ( 0.601 0.601 10.019) 10.055 32.129 ( 18.911 18.911 -3.740) 27.004 32.952 ( -19.746 -19.746 -8.539) 29.201 ======================= Grid point 176 (69/90) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -0.000 15.299 0.000) 15.299 2.205 ( -0.000 29.288 0.000) 29.288 3.589 ( -0.000 38.103 0.000) 38.103 4.040 ( 0.000 -2.642 -0.000) 2.642 4.090 ( -0.000 9.093 0.000) 9.093 4.285 ( 0.000 -5.512 -0.000) 5.512 4.541 ( -0.000 22.967 0.000) 22.967 5.515 ( -0.000 1.025 0.000) 1.025 5.896 ( -0.000 12.159 0.000) 12.159 5.926 ( 0.000 -2.260 -0.000) 2.260 6.686 ( 0.000 -5.498 -0.000) 5.498 7.215 ( 0.000 -19.994 -0.000) 19.994 8.036 ( -0.000 4.859 0.000) 4.859 8.819 ( 0.000 -8.943 -0.000) 8.943 8.950 ( -0.000 1.065 0.000) 1.065 9.020 ( -0.000 4.727 0.000) 4.727 9.440 ( -0.000 1.970 0.000) 1.970 9.825 ( 0.000 -15.669 -0.000) 15.669 10.098 ( -0.000 3.476 0.000) 3.476 11.475 ( 0.000 -14.744 -0.000) 14.744 14.573 ( -0.000 12.854 0.000) 12.854 14.775 ( 0.000 -0.638 -0.000) 0.638 15.521 ( 0.000 -17.840 -0.000) 17.840 15.915 ( -0.000 15.157 0.000) 15.157 16.156 ( 0.000 -11.076 -0.000) 11.076 16.633 ( -0.000 1.667 0.000) 1.667 18.493 ( -0.000 4.445 0.000) 4.445 18.889 ( 0.000 -1.347 -0.000) 1.347 28.644 ( 0.000 -0.445 -0.000) 0.445 28.938 ( 0.000 -2.517 -0.000) 2.517 28.970 ( 0.000 -4.722 -0.000) 4.722 29.645 ( 0.000 -9.589 -0.000) 9.589 30.050 ( -0.000 4.487 0.000) 4.487 31.123 ( 0.000 -5.315 -0.000) 5.315 31.667 ( -0.000 14.388 0.000) 14.388 32.498 ( 0.000 -5.172 -0.000) 5.172 ======================= Grid point 177 (70/90) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 221 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 43.245 9.088 0.000) 44.190 2.822 ( 6.003 22.074 0.000) 22.876 3.739 ( -6.991 -6.699 -0.000) 9.683 3.889 ( -1.569 -30.112 -0.000) 30.153 4.319 ( 7.120 4.610 0.000) 8.482 4.344 ( -0.666 20.713 0.000) 20.724 5.077 ( 1.332 23.841 0.000) 23.878 5.691 ( 7.782 7.746 0.000) 10.980 5.794 ( -8.527 -1.581 -0.000) 8.672 6.174 ( 1.544 12.028 0.000) 12.127 6.495 ( -5.249 -8.844 -0.000) 10.284 6.768 ( -4.183 -15.302 -0.000) 15.863 8.186 ( 0.923 7.951 0.000) 8.004 8.605 ( -4.090 -6.799 -0.000) 7.934 8.986 ( 1.185 2.886 0.000) 3.120 9.174 ( 2.765 6.281 0.000) 6.862 9.452 ( -2.746 -9.682 -0.000) 10.064 9.513 ( -0.475 -4.889 -0.000) 4.912 10.250 ( 6.707 6.337 0.000) 9.227 11.094 ( -4.344 -16.634 -0.000) 17.192 14.753 ( 2.176 2.445 0.000) 3.273 14.980 ( 10.072 9.148 0.000) 13.606 15.166 ( -0.076 -15.277 -0.000) 15.278 15.837 ( -6.219 -12.088 -0.000) 13.593 16.214 ( -1.338 14.699 0.000) 14.760 16.615 ( -5.338 1.252 -0.000) 5.483 18.590 ( 0.318 4.385 0.000) 4.396 18.809 ( -4.213 -1.152 -0.000) 4.368 28.660 ( 0.850 1.321 0.000) 1.571 28.854 ( -1.701 -4.200 -0.000) 4.531 28.929 ( 3.450 -1.258 0.000) 3.672 29.330 ( -6.273 -9.748 -0.000) 11.592 30.329 ( 14.857 3.117 0.000) 15.180 30.995 ( 3.572 -12.565 -0.000) 13.063 31.947 ( -2.484 14.175 0.000) 14.391 32.334 ( -9.103 0.231 -0.000) 9.106 ======================= Grid point 178 (71/90) ======================= q-point: ( 0.21 -0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.009 ( -4.420 -43.021 -0.000) 43.247 3.009 ( 43.021 4.420 0.000) 43.247 3.361 ( -9.061 -3.640 0.000) 9.764 3.361 ( 3.640 9.061 0.000) 9.764 4.513 ( -2.449 -0.938 -0.000) 2.623 4.513 ( 0.938 2.449 0.000) 2.623 5.517 ( -15.704 1.339 -0.000) 15.761 5.517 ( -1.339 15.704 0.000) 15.761 6.098 ( -7.942 -11.882 -0.000) 14.292 6.098 ( 11.882 7.942 0.000) 14.292 6.448 ( -4.849 -1.071 0.000) 4.966 6.448 ( 1.071 4.849 0.000) 4.966 8.384 ( -6.312 -2.431 -0.000) 6.764 8.384 ( 2.431 6.312 0.000) 6.764 9.154 ( -4.424 -7.190 -0.000) 8.442 9.154 ( 7.190 4.424 0.000) 8.442 9.375 ( -5.709 -3.592 -0.000) 6.745 9.375 ( 3.592 5.709 0.000) 6.745 10.634 ( -5.497 -13.339 -0.000) 14.427 10.634 ( 13.339 5.497 0.000) 14.427 14.899 ( 1.193 -8.045 0.000) 8.133 14.899 ( 8.045 -1.193 0.000) 8.133 15.417 ( -8.056 -10.819 -0.000) 13.489 15.417 ( 10.819 8.056 0.000) 13.489 16.463 ( -10.287 2.104 -0.000) 10.500 16.463 ( -2.104 10.287 0.000) 10.500 18.693 ( -3.274 0.963 0.000) 3.413 18.693 ( -0.963 3.274 0.000) 3.413 28.736 ( -1.107 -1.477 0.000) 1.846 28.736 ( 1.477 1.107 0.000) 1.846 29.052 ( -1.639 -6.454 -0.000) 6.658 29.052 ( 6.454 1.639 0.000) 6.658 30.714 ( 2.860 -14.925 0.000) 15.197 30.714 ( 14.925 -2.860 0.000) 15.197 32.154 ( -8.784 7.607 0.000) 11.620 32.154 ( -7.607 8.784 0.000) 11.620 ======================= Grid point 184 (72/90) ======================= q-point: ( 0.35 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 0.000 11.064 14.288) 18.071 2.957 ( 0.000 18.566 17.703) 25.654 3.877 ( 0.000 -23.985 3.035) 24.176 4.090 ( 0.000 -8.409 15.814) 17.911 4.155 ( -0.000 4.085 -7.563) 8.596 4.413 ( 0.000 19.089 8.317) 20.822 5.035 ( -0.000 23.257 -2.716) 23.416 5.603 ( -0.000 6.597 -0.253) 6.602 5.664 ( -0.000 4.831 -13.965) 14.777 6.272 ( 0.000 2.281 4.587) 5.123 6.543 ( -0.000 -9.892 -19.744) 22.083 6.631 ( 0.000 -2.273 6.463) 6.851 8.333 ( 0.000 2.930 9.275) 9.726 8.652 ( 0.000 -5.539 1.306) 5.691 8.962 ( -0.000 1.587 -1.375) 2.100 9.179 ( 0.000 1.838 2.820) 3.366 9.561 ( 0.000 1.514 8.061) 8.201 9.580 ( 0.000 -11.091 5.415) 12.343 10.172 ( -0.000 3.302 -1.060) 3.467 11.139 ( 0.000 -15.310 0.006) 15.310 14.730 ( -0.000 11.970 -9.188) 15.089 14.797 ( 0.000 -0.674 3.250) 3.319 15.184 ( 0.000 -14.528 0.365) 14.533 15.774 ( -0.000 -9.651 -9.456) 13.511 16.251 ( -0.000 10.399 0.777) 10.428 16.628 ( -0.000 1.899 -4.005) 4.433 18.640 ( 0.000 2.842 5.473) 6.166 19.027 ( 0.000 -0.546 13.809) 13.820 28.655 ( -0.000 0.472 -0.049) 0.475 28.818 ( -0.000 -2.674 -4.119) 4.911 28.923 ( 0.000 -2.595 3.587) 4.427 29.486 ( 0.000 -11.506 5.683) 12.833 30.114 ( -0.000 5.087 -3.721) 6.303 30.804 ( -0.000 -6.223 -15.416) 16.625 31.517 ( -0.000 8.881 -21.665) 23.415 32.969 ( 0.000 0.249 30.879) 30.880 ======================= Grid point 185 (73/90) ======================= q-point: ( 0.35 -0.22 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 36.359 6.752 8.230) 37.885 3.110 ( -2.435 -36.627 1.562) 36.741 3.315 ( 2.971 4.038 13.807) 14.689 3.897 ( -7.931 0.188 16.423) 18.239 4.351 ( 9.460 2.194 -3.733) 10.404 4.571 ( -0.633 -2.686 5.214) 5.899 5.444 ( -2.545 14.892 -9.510) 17.851 5.721 ( -4.298 4.785 -4.024) 7.587 5.863 ( 6.839 10.172 -1.296) 12.325 6.225 ( -2.840 -2.420 -5.424) 6.583 6.249 ( -8.920 -5.334 -9.427) 14.032 6.678 ( 1.417 1.209 8.743) 8.939 8.385 ( -0.350 2.089 2.112) 2.992 8.542 ( -3.309 -0.364 3.455) 4.798 9.042 ( 3.379 2.721 -0.463) 4.364 9.185 ( -1.302 -3.519 -2.078) 4.289 9.451 ( -0.074 1.983 9.140) 9.353 9.555 ( -2.796 -0.969 8.176) 8.695 10.315 ( 7.918 1.472 -5.063) 9.513 10.805 ( -2.918 -11.203 4.867) 12.559 14.773 ( 0.786 0.710 0.474) 1.161 14.931 ( 0.598 -8.268 -0.332) 8.296 15.079 ( 9.583 6.292 -6.295) 13.079 15.488 ( -3.996 -11.361 -6.887) 13.874 16.456 ( -2.280 9.802 -3.229) 10.569 16.621 ( -4.146 1.828 -2.395) 5.125 18.691 ( 0.029 1.584 3.717) 4.041 18.990 ( -3.603 1.879 14.714) 15.265 28.646 ( -1.637 0.898 -3.044) 3.571 28.769 ( -1.414 -0.087 -2.246) 2.655 28.959 ( 6.777 -0.998 5.358) 8.697 29.201 ( -2.238 -10.311 6.633) 12.463 30.320 ( 8.328 2.719 -6.763) 11.068 30.643 ( 3.238 -11.852 -6.713) 14.001 31.658 ( -3.058 6.771 -26.055) 27.093 32.963 ( -6.235 5.897 29.738) 30.952 ======================= Grid point 191 (74/90) ======================= q-point: ( 0.48 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 0.000 6.290 16.898) 18.031 3.228 ( 0.000 -31.411 6.798) 32.138 3.703 ( 0.000 1.556 23.330) 23.382 3.945 ( -0.000 0.464 -15.802) 15.809 4.147 ( -0.000 -5.758 -4.850) 7.529 4.983 ( 0.000 -0.144 29.299) 29.300 5.198 ( -0.000 7.934 -14.862) 16.847 5.637 ( -0.000 12.594 -7.157) 14.486 5.779 ( -0.000 9.647 1.166) 9.717 6.088 ( -0.000 -2.202 -13.723) 13.898 6.208 ( -0.000 -5.456 -1.403) 5.633 6.843 ( 0.000 3.275 7.774) 8.435 8.385 ( -0.000 -0.660 -2.220) 2.316 8.693 ( 0.000 -2.237 4.608) 5.122 8.964 ( -0.000 1.715 -1.671) 2.394 9.176 ( 0.000 -2.643 0.528) 2.695 9.667 ( 0.000 3.208 10.037) 10.537 9.811 ( 0.000 1.076 12.003) 12.051 10.112 ( -0.000 -2.794 -6.254) 6.850 10.960 ( 0.000 -6.252 6.842) 9.269 14.660 ( -0.000 4.503 -15.018) 15.679 14.875 ( 0.000 -0.530 5.129) 5.157 14.986 ( 0.000 -4.209 1.756) 4.561 15.385 ( -0.000 -11.930 -4.631) 12.797 16.409 ( -0.000 7.776 -4.242) 8.858 16.550 ( -0.000 1.554 -6.644) 6.823 18.827 ( 0.000 1.032 8.476) 8.539 19.359 ( 0.000 1.775 14.622) 14.729 28.631 ( -0.000 1.904 -1.898) 2.689 28.793 ( 0.000 1.367 1.348) 1.920 28.975 ( 0.000 -2.205 6.143) 6.526 29.370 ( 0.000 -12.263 6.470) 13.865 30.098 ( -0.000 4.136 -7.145) 8.256 30.354 ( -0.000 -4.010 -15.214) 15.734 31.239 ( -0.000 1.416 -15.548) 15.613 33.600 ( 0.000 5.151 23.426) 23.986 ======================= Grid point 192 (75/90) ======================= q-point: (-0.52 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( 12.860 -12.860 11.924) 21.748 2.512 ( 13.263 -13.263 11.886) 22.205 3.747 ( 0.793 -0.793 24.539) 24.565 3.932 ( -1.164 1.164 -13.223) 13.325 4.100 ( 6.156 -6.156 -14.984) 17.330 4.957 ( 1.473 -1.473 32.408) 32.475 5.284 ( -2.561 2.561 -18.696) 19.044 5.826 ( -4.575 4.575 -0.635) 6.501 5.947 ( -1.035 1.035 -9.663) 9.773 6.026 ( -4.701 4.701 -7.043) 9.686 6.085 ( -0.014 0.014 -2.373) 2.373 6.887 ( -0.775 0.775 7.836) 7.912 8.388 ( 0.436 -0.436 -1.341) 1.476 8.629 ( -3.130 3.130 1.086) 4.558 9.047 ( 1.156 -1.156 -1.951) 2.545 9.105 ( 3.071 -3.071 2.178) 4.859 9.759 ( -3.199 3.199 11.874) 12.707 9.774 ( -2.588 2.588 10.900) 11.498 10.094 ( 5.211 -5.211 -7.768) 10.708 10.883 ( 0.427 -0.427 10.528) 10.545 14.699 ( -0.382 0.382 -13.982) 13.993 14.841 ( -0.801 0.801 4.363) 4.508 15.048 ( 6.416 -6.416 4.041) 9.934 15.182 ( 2.019 -2.019 -6.945) 7.509 16.488 ( -4.479 4.479 -6.724) 9.238 16.574 ( -0.679 0.679 -5.455) 5.539 18.839 ( -0.047 0.047 8.596) 8.597 19.373 ( -2.753 2.753 14.633) 15.142 28.661 ( -3.945 3.945 0.184) 5.582 28.760 ( -2.183 2.183 -0.322) 3.105 29.067 ( 5.016 -5.016 7.995) 10.688 29.143 ( 5.862 -5.862 5.732) 10.079 30.172 ( -0.773 0.773 -9.739) 9.800 30.295 ( 4.771 -4.771 -9.422) 11.589 31.263 ( -0.927 0.927 -19.046) 19.091 33.652 ( -5.190 5.190 23.998) 25.095 ======================= Grid point 198 (76/90) ======================= q-point: (-0.38 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.442 ( 0.000 1.971 8.798) 9.016 2.749 ( 0.000 -24.819 6.132) 25.566 3.608 ( -0.000 0.128 -13.595) 13.595 3.710 ( -0.000 -8.449 -11.889) 14.585 4.303 ( 0.000 0.261 26.081) 26.082 4.874 ( -0.000 -1.205 -20.301) 20.336 5.455 ( 0.000 -1.575 11.128) 11.239 5.661 ( -0.000 7.123 -13.033) 14.852 5.766 ( -0.000 -1.885 -13.803) 13.931 6.015 ( 0.000 6.256 3.976) 7.413 6.118 ( 0.000 -2.870 2.447) 3.771 7.021 ( 0.000 2.000 3.695) 4.202 8.340 ( -0.000 0.306 -1.552) 1.582 8.752 ( 0.000 4.978 3.662) 6.179 8.962 ( -0.000 1.254 -1.616) 2.045 9.140 ( 0.000 -7.387 6.074) 9.563 9.851 ( -0.000 -4.811 -7.581) 8.978 10.010 ( 0.000 6.076 9.756) 11.493 10.073 ( 0.000 0.592 9.603) 9.622 11.126 ( 0.000 0.868 11.729) 11.762 14.417 ( -0.000 2.131 -12.030) 12.217 14.974 ( 0.000 -0.232 4.677) 4.683 15.007 ( 0.000 0.349 2.257) 2.284 15.116 ( 0.000 -9.554 1.065) 9.614 16.405 ( -0.000 2.897 -6.098) 6.751 16.428 ( -0.000 0.663 -6.752) 6.784 19.031 ( 0.000 0.744 8.914) 8.945 19.647 ( 0.000 2.179 7.715) 8.017 28.729 ( 0.000 6.944 1.746) 7.160 28.856 ( 0.000 1.486 1.294) 1.970 29.084 ( 0.000 -1.197 7.492) 7.587 29.244 ( 0.000 -11.621 6.030) 13.092 29.989 ( -0.000 1.988 -9.182) 9.394 30.029 ( -0.000 -1.406 -10.661) 10.753 30.946 ( -0.000 -2.375 -10.079) 10.355 34.147 ( 0.000 5.830 17.022) 17.993 ======================= Grid point 205 (77/90) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( -0.000 -0.000 -13.504) 13.504 2.409 ( -0.000 -0.000 -13.504) 13.504 3.508 ( 0.000 0.000 3.648) 3.648 3.508 ( 0.000 0.000 3.648) 3.648 4.402 ( -0.000 -0.000 -20.659) 20.659 4.770 ( 0.000 0.000 15.061) 15.061 5.287 ( -0.000 -0.000 -25.037) 25.037 5.423 ( -0.000 -0.000 -14.102) 14.102 5.423 ( -0.000 -0.000 -14.102) 14.102 6.172 ( 0.000 0.000 4.221) 4.221 6.172 ( 0.000 0.000 4.221) 4.221 7.075 ( -0.000 -0.000 -0.541) 0.541 8.360 ( 0.000 0.000 4.318) 4.318 8.945 ( -0.000 -0.000 -1.256) 1.256 8.945 ( -0.000 -0.000 -1.256) 1.256 9.321 ( 0.000 0.000 26.681) 26.681 9.642 ( -0.000 -0.000 -6.782) 6.782 10.227 ( 0.000 0.000 3.978) 3.978 10.227 ( 0.000 0.000 3.978) 3.978 11.400 ( 0.000 0.000 12.022) 12.022 14.260 ( -0.000 -0.000 -6.211) 6.211 15.040 ( 0.000 0.000 1.312) 1.312 15.040 ( 0.000 0.000 1.312) 1.312 15.092 ( 0.000 0.000 6.270) 6.270 16.325 ( -0.000 -0.000 -2.905) 2.905 16.325 ( -0.000 -0.000 -2.905) 2.905 19.212 ( 0.000 0.000 6.682) 6.682 19.743 ( -0.000 -0.000 -1.065) 1.065 28.864 ( 0.000 0.000 2.059) 2.059 28.903 ( -0.000 -0.000 -0.690) 0.690 29.224 ( 0.000 0.000 6.259) 6.259 29.224 ( 0.000 0.000 6.259) 6.259 29.819 ( -0.000 -0.000 -8.032) 8.032 29.819 ( -0.000 -0.000 -8.032) 8.032 30.792 ( -0.000 -0.000 -0.687) 0.687 34.515 ( 0.000 0.000 10.964) 10.964 ======================= Grid point 235 (78/90) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( -0.000 12.677 0.000) 12.677 2.757 ( -0.000 23.314 0.000) 23.314 3.814 ( 0.000 -5.829 -0.000) 5.829 3.906 ( 0.000 -29.860 -0.000) 29.860 4.234 ( -0.000 5.151 0.000) 5.151 4.353 ( -0.000 20.816 0.000) 20.816 5.064 ( -0.000 25.829 0.000) 25.829 5.606 ( -0.000 6.952 0.000) 6.952 5.885 ( 0.000 -1.527 -0.000) 1.527 6.157 ( -0.000 12.096 0.000) 12.096 6.559 ( 0.000 -6.451 -0.000) 6.451 6.805 ( 0.000 -17.762 -0.000) 17.762 8.177 ( -0.000 8.031 0.000) 8.031 8.649 ( 0.000 -6.870 -0.000) 6.870 8.980 ( -0.000 1.814 0.000) 1.814 9.141 ( -0.000 6.697 0.000) 6.697 9.470 ( -0.000 0.845 0.000) 0.845 9.519 ( 0.000 -13.041 -0.000) 13.041 10.183 ( -0.000 4.524 0.000) 4.524 11.140 ( 0.000 -16.892 -0.000) 16.892 14.761 ( 0.000 -0.676 -0.000) 0.676 14.840 ( -0.000 12.273 0.000) 12.273 15.166 ( 0.000 -15.329 -0.000) 15.329 15.904 ( 0.000 -12.867 -0.000) 12.867 16.230 ( -0.000 14.462 0.000) 14.462 16.671 ( -0.000 1.901 0.000) 1.901 18.586 ( -0.000 4.519 0.000) 4.519 18.858 ( 0.000 -1.533 -0.000) 1.533 28.651 ( -0.000 1.052 0.000) 1.052 28.877 ( 0.000 -3.901 -0.000) 3.901 28.884 ( 0.000 -2.495 -0.000) 2.495 29.413 ( 0.000 -12.225 -0.000) 12.225 30.154 ( -0.000 5.254 0.000) 5.254 30.956 ( 0.000 -10.530 -0.000) 10.530 31.973 ( -0.000 14.328 0.000) 14.328 32.432 ( 0.000 -0.999 -0.000) 0.999 ======================= Grid point 236 (79/90) ======================= q-point: ( 0.29 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 39.682 6.994 0.000) 40.293 3.086 ( -2.539 -40.174 -0.000) 40.255 3.231 ( 4.389 12.937 0.000) 13.661 3.593 ( -7.903 -6.603 -0.000) 10.298 4.401 ( 6.831 3.138 0.000) 7.517 4.556 ( -1.541 0.149 -0.000) 1.549 5.546 ( -2.362 19.535 0.000) 19.677 5.785 ( -8.155 0.649 -0.000) 8.180 5.867 ( 9.043 8.974 0.000) 12.740 6.285 ( -9.142 -10.089 -0.000) 13.615 6.388 ( 1.599 7.748 0.000) 7.912 6.550 ( -1.175 -5.996 -0.000) 6.110 8.349 ( 0.696 7.090 0.000) 7.124 8.501 ( -3.995 -3.045 -0.000) 5.023 9.052 ( 2.640 3.444 0.000) 4.340 9.245 ( -3.797 -8.072 -0.000) 8.921 9.313 ( 2.179 6.628 0.000) 6.977 9.461 ( -2.198 -1.811 -0.000) 2.848 10.375 ( 9.087 5.369 0.000) 10.555 10.748 ( -3.781 -15.776 -0.000) 16.222 14.770 ( 2.964 0.032 0.000) 2.964 14.901 ( -0.005 -9.629 -0.000) 9.629 15.183 ( 9.422 9.052 0.000) 13.065 15.573 ( -5.291 -12.662 -0.000) 13.723 16.490 ( -1.107 11.294 0.000) 11.348 16.646 ( -6.030 1.564 -0.000) 6.230 18.685 ( 0.290 4.544 0.000) 4.553 18.786 ( -3.629 -1.002 -0.000) 3.765 28.696 ( 1.217 1.993 0.000) 2.335 28.781 ( -1.925 -2.710 -0.000) 3.324 28.913 ( 5.574 -0.175 0.000) 5.577 29.114 ( -3.041 -10.340 -0.000) 10.778 30.395 ( 11.880 3.108 0.000) 12.280 30.708 ( 0.223 -13.970 -0.000) 13.971 32.222 ( -2.378 11.671 0.000) 11.911 32.367 ( -7.312 2.457 -0.000) 7.714 ======================= Grid point 242 (80/90) ======================= q-point: ( 0.42 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 0.000 8.181 12.149) 14.647 3.133 ( 0.000 -32.721 1.392) 32.751 3.285 ( 0.000 2.058 13.989) 14.139 4.005 ( 0.000 -0.463 21.218) 21.223 4.217 ( -0.000 2.052 -9.347) 9.569 4.579 ( 0.000 -2.523 4.102) 4.816 5.478 ( -0.000 17.420 -10.393) 20.285 5.759 ( -0.000 7.154 0.599) 7.179 5.779 ( -0.000 6.823 -6.432) 9.376 6.257 ( -0.000 -2.891 -3.614) 4.628 6.378 ( -0.000 -4.990 -12.354) 13.323 6.639 ( 0.000 2.068 11.308) 11.495 8.390 ( 0.000 2.094 2.197) 3.035 8.583 ( 0.000 -0.953 4.233) 4.339 9.003 ( -0.000 2.319 -1.875) 2.982 9.197 ( -0.000 -2.125 -2.610) 3.366 9.459 ( 0.000 0.733 9.409) 9.437 9.580 ( 0.000 0.456 8.993) 9.005 10.228 ( -0.000 1.378 -4.389) 4.600 10.839 ( 0.000 -12.480 4.474) 13.257 14.783 ( 0.000 -0.562 3.265) 3.313 14.926 ( 0.000 -8.880 0.231) 8.883 14.954 ( -0.000 8.359 -8.690) 12.058 15.533 ( -0.000 -11.876 -7.737) 14.174 16.479 ( -0.000 10.060 -2.271) 10.313 16.666 ( -0.000 1.680 -4.040) 4.375 18.690 ( 0.000 1.784 3.557) 3.979 19.032 ( 0.000 1.102 15.092) 15.132 28.674 ( -0.000 1.475 -1.351) 2.000 28.786 ( -0.000 -0.467 -1.248) 1.333 28.873 ( 0.000 -2.063 3.425) 3.998 29.231 ( 0.000 -12.324 6.190) 13.791 30.218 ( -0.000 4.648 -4.077) 6.183 30.615 ( -0.000 -10.485 -8.675) 13.609 31.691 ( -0.000 7.220 -27.124) 28.069 33.031 ( 0.000 4.711 30.250) 30.614 ======================= Grid point 243 (81/90) ======================= q-point: ( 0.42 -0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( 15.291 -15.290 7.728) 22.963 2.298 ( 15.996 -15.996 7.808) 23.931 3.377 ( -0.507 0.507 7.905) 7.937 3.969 ( -5.455 5.455 19.393) 20.871 4.362 ( 4.134 -4.134 -8.890) 10.640 4.429 ( 4.951 -4.950 5.754) 9.062 5.651 ( -6.105 6.105 -14.701) 17.049 5.821 ( -3.550 3.550 0.153) 5.023 6.003 ( 3.225 -3.225 -1.332) 4.752 6.152 ( -6.212 6.212 -3.052) 9.300 6.274 ( -2.374 2.374 -10.574) 11.094 6.688 ( 0.890 -0.890 10.617) 10.692 8.412 ( -0.779 0.779 -1.415) 1.793 8.568 ( -2.000 2.000 4.599) 5.399 9.094 ( 0.530 -0.530 -2.386) 2.501 9.097 ( 1.041 -1.041 -1.160) 1.874 9.529 ( -2.241 2.241 9.037) 9.576 9.550 ( -1.661 1.661 9.353) 9.643 10.272 ( 4.573 -4.573 -8.953) 11.045 10.668 ( 2.223 -2.223 9.948) 10.433 14.773 ( 0.331 -0.331 1.912) 1.968 14.818 ( 2.448 -2.448 2.243) 4.125 15.146 ( 2.378 -2.378 -11.850) 12.318 15.319 ( 2.284 -2.284 -4.882) 5.854 16.611 ( -4.366 4.366 -4.672) 7.743 16.660 ( -2.192 2.192 -2.534) 4.003 18.710 ( -0.361 0.361 2.547) 2.598 19.039 ( -2.242 2.242 15.898) 16.211 28.679 ( -2.312 2.311 -1.965) 3.814 28.779 ( -0.711 0.711 -0.779) 1.272 28.922 ( 3.985 -3.985 4.857) 7.440 29.023 ( 4.731 -4.731 5.569) 8.704 30.352 ( 1.350 -1.350 -7.005) 7.261 30.436 ( 5.354 -5.354 -3.759) 8.453 31.769 ( -3.676 3.676 -28.515) 28.985 33.080 ( -4.477 4.477 30.104) 30.762 ======================= Grid point 250 (82/90) ======================= q-point: (-0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( 0.000 3.431 15.313) 15.693 2.538 ( 0.000 -28.949 11.520) 31.157 3.734 ( 0.000 0.533 24.087) 24.093 3.949 ( -0.000 0.028 -16.699) 16.699 4.021 ( -0.000 -5.848 -13.731) 14.925 4.942 ( 0.000 -1.953 33.343) 33.400 5.310 ( -0.000 3.304 -20.943) 21.202 5.867 ( -0.000 7.247 -5.315) 8.987 5.918 ( 0.000 2.092 2.485) 3.249 6.089 ( -0.000 2.810 -13.030) 13.329 6.124 ( -0.000 -1.426 -3.913) 4.165 6.891 ( 0.000 1.188 8.742) 8.822 8.382 ( -0.000 -0.013 -1.988) 1.988 8.684 ( 0.000 1.629 3.333) 3.710 9.001 ( -0.000 1.631 -2.201) 2.739 9.090 ( 0.000 -4.939 -0.059) 4.939 9.776 ( 0.000 5.229 11.994) 13.084 9.826 ( 0.000 0.621 12.105) 12.121 10.028 ( -0.000 -4.428 -8.213) 9.330 10.883 ( 0.000 -1.626 11.348) 11.464 14.710 ( -0.000 1.786 -14.236) 14.347 14.866 ( 0.000 -0.296 5.173) 5.182 14.934 ( 0.000 -2.963 2.872) 4.127 15.182 ( -0.000 -6.013 -6.241) 8.666 16.540 ( -0.000 4.418 -6.205) 7.617 16.577 ( -0.000 0.915 -6.846) 6.907 18.839 ( 0.000 0.130 8.633) 8.634 19.405 ( 0.000 2.127 14.808) 14.960 28.711 ( -0.000 5.612 -0.002) 5.612 28.819 ( 0.000 0.974 1.982) 2.208 28.939 ( 0.000 -1.217 6.061) 6.182 29.112 ( 0.000 -11.791 6.234) 13.337 30.170 ( -0.000 2.484 -7.699) 8.089 30.250 ( -0.000 -4.663 -9.725) 10.785 31.274 ( -0.000 1.537 -21.027) 21.084 33.710 ( 0.000 4.426 24.569) 24.964 ======================= Grid point 257 (83/90) ======================= q-point: (-0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( 0.000 0.000 7.700) 7.700 2.463 ( 0.000 0.000 7.700) 7.700 3.610 ( -0.000 -0.000 -13.022) 13.022 3.610 ( -0.000 -0.000 -13.022) 13.022 4.305 ( 0.000 0.000 27.107) 27.107 4.859 ( -0.000 -0.000 -22.722) 22.722 5.438 ( 0.000 0.000 10.837) 10.837 5.739 ( -0.000 -0.000 -14.780) 14.780 5.739 ( -0.000 -0.000 -14.780) 14.780 6.088 ( 0.000 0.000 3.122) 3.122 6.088 ( 0.000 0.000 3.122) 3.122 7.042 ( 0.000 0.000 3.992) 3.992 8.339 ( -0.000 -0.000 -1.312) 1.312 8.896 ( 0.000 0.000 13.268) 13.268 8.977 ( -0.000 -0.000 -1.782) 1.782 8.977 ( -0.000 -0.000 -1.782) 1.782 9.796 ( -0.000 -0.000 -7.881) 7.881 10.079 ( 0.000 0.000 9.884) 9.884 10.079 ( 0.000 0.000 9.884) 9.884 11.137 ( 0.000 0.000 12.819) 12.819 14.447 ( -0.000 -0.000 -11.855) 11.855 14.972 ( 0.000 0.000 4.734) 4.734 14.972 ( 0.000 0.000 4.734) 4.734 15.044 ( -0.000 -0.000 -1.494) 1.494 16.435 ( -0.000 -0.000 -6.941) 6.941 16.435 ( -0.000 -0.000 -6.941) 6.941 19.038 ( 0.000 0.000 9.486) 9.486 19.673 ( 0.000 0.000 7.716) 7.716 28.839 ( 0.000 0.000 0.573) 0.573 28.884 ( 0.000 0.000 2.230) 2.230 29.072 ( 0.000 0.000 7.562) 7.562 29.072 ( 0.000 0.000 7.562) 7.562 30.010 ( -0.000 -0.000 -9.486) 9.486 30.010 ( -0.000 -0.000 -9.486) 9.486 30.922 ( -0.000 -0.000 -12.076) 12.076 34.213 ( 0.000 0.000 18.020) 18.020 ======================= Grid point 295 (84/90) ======================= q-point: ( 0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -0.000 9.092 0.000) 9.092 3.112 ( 0.000 -35.593 -0.000) 35.593 3.185 ( -0.000 9.422 0.000) 9.422 3.677 ( 0.000 -6.307 -0.000) 6.307 4.317 ( -0.000 2.963 0.000) 2.963 4.573 ( -0.000 0.426 0.000) 0.426 5.589 ( -0.000 23.673 0.000) 23.673 5.753 ( -0.000 6.095 0.000) 6.095 5.865 ( 0.000 -0.412 -0.000) 0.412 6.372 ( -0.000 7.720 0.000) 7.720 6.425 ( 0.000 -6.082 -0.000) 6.082 6.525 ( 0.000 -8.509 -0.000) 8.509 8.343 ( -0.000 7.259 0.000) 7.259 8.544 ( 0.000 -3.082 -0.000) 3.082 9.028 ( -0.000 2.763 0.000) 2.763 9.289 ( -0.000 7.089 0.000) 7.089 9.292 ( 0.000 -8.521 -0.000) 8.521 9.477 ( 0.000 -0.053 -0.000) 0.053 10.278 ( -0.000 4.259 0.000) 4.259 10.788 ( 0.000 -16.088 -0.000) 16.088 14.748 ( 0.000 -0.575 -0.000) 0.575 14.901 ( 0.000 -9.670 -0.000) 9.670 15.072 ( -0.000 9.590 0.000) 9.590 15.629 ( 0.000 -12.899 -0.000) 12.899 16.502 ( -0.000 11.181 0.000) 11.181 16.710 ( -0.000 1.692 0.000) 1.692 18.682 ( -0.000 4.448 0.000) 4.448 18.827 ( 0.000 -1.334 -0.000) 1.334 28.684 ( -0.000 1.894 0.000) 1.894 28.816 ( 0.000 -1.869 -0.000) 1.869 28.837 ( 0.000 -1.985 -0.000) 1.985 29.153 ( 0.000 -12.092 -0.000) 12.092 30.262 ( -0.000 4.833 0.000) 4.833 30.706 ( 0.000 -12.496 -0.000) 12.496 32.248 ( -0.000 11.521 0.000) 11.521 32.446 ( -0.000 1.823 0.000) 1.823 ======================= Grid point 296 (85/90) ======================= q-point: ( 0.36 -0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( -3.774 -37.614 -0.000) 37.803 2.205 ( 37.615 3.774 0.000) 37.803 3.481 ( -4.322 0.302 0.000) 4.333 3.481 ( -0.302 4.322 0.000) 4.333 4.451 ( -1.594 -7.082 -0.000) 7.259 4.451 ( 7.082 1.594 0.000) 7.259 5.814 ( -5.460 2.423 -0.000) 5.973 5.814 ( -2.423 5.460 0.000) 5.973 6.108 ( -11.939 -4.879 -0.000) 12.898 6.108 ( 4.879 11.939 0.000) 12.898 6.475 ( 0.738 -0.964 0.000) 1.214 6.475 ( 0.964 -0.738 0.000) 1.214 8.468 ( -2.862 0.663 0.000) 2.937 8.468 ( -0.663 2.862 0.000) 2.937 9.124 ( -3.144 -3.519 -0.000) 4.719 9.124 ( 3.519 3.144 0.000) 4.719 9.430 ( -3.937 -1.004 -0.000) 4.063 9.430 ( 1.004 3.937 0.000) 4.063 10.465 ( -0.231 -7.503 0.000) 7.507 10.465 ( 7.503 0.231 0.000) 7.507 14.767 ( 0.543 -2.967 0.000) 3.016 14.767 ( 2.967 -0.543 0.000) 3.016 15.335 ( -4.124 -8.177 -0.000) 9.158 15.335 ( 8.177 4.124 0.000) 9.158 16.674 ( -5.835 1.274 -0.000) 5.973 16.674 ( -1.274 5.835 0.000) 5.973 18.769 ( -1.709 0.892 0.000) 1.927 18.769 ( -0.892 1.709 0.000) 1.927 28.740 ( -1.293 -0.218 0.000) 1.311 28.740 ( 0.218 1.293 0.000) 1.311 28.920 ( 0.379 -6.638 0.000) 6.648 28.920 ( 6.638 -0.379 0.000) 6.648 30.451 ( -1.658 -9.132 -0.000) 9.281 30.451 ( 9.132 1.658 0.000) 9.281 32.417 ( -4.446 4.116 0.000) 6.059 32.417 ( -4.116 4.446 0.000) 6.059 ======================= Grid point 303 (86/90) ======================= q-point: ( 0.49 -0.37 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 0.000 4.339 10.994) 11.819 2.328 ( 0.000 -34.401 7.602) 35.231 3.376 ( 0.000 1.920 7.265) 7.514 4.056 ( 0.000 4.575 24.738) 25.158 4.246 ( -0.000 0.839 -10.612) 10.645 4.412 ( 0.000 -10.422 0.828) 10.454 5.724 ( -0.000 7.397 -16.809) 18.365 5.866 ( 0.000 2.862 1.921) 3.446 5.918 ( -0.000 2.698 -2.057) 3.392 6.241 ( -0.000 3.714 -5.360) 6.521 6.328 ( -0.000 -0.525 -8.698) 8.714 6.662 ( 0.000 -0.493 12.586) 12.596 8.421 ( -0.000 0.973 -2.012) 2.235 8.594 ( 0.000 1.366 5.007) 5.190 9.053 ( -0.000 2.212 -2.603) 3.416 9.120 ( -0.000 -3.569 -2.536) 4.379 9.539 ( 0.000 4.370 9.776) 10.708 9.586 ( 0.000 0.225 9.662) 9.664 10.209 ( -0.000 -2.834 -8.766) 9.213 10.655 ( 0.000 -4.740 10.217) 11.263 14.774 ( 0.000 -0.322 3.288) 3.304 14.796 ( 0.000 -3.181 2.443) 4.011 15.084 ( -0.000 2.838 -12.295) 12.619 15.322 ( -0.000 -6.928 -5.938) 9.125 16.646 ( -0.000 5.592 -3.650) 6.678 16.695 ( -0.000 0.992 -4.077) 4.196 18.713 ( 0.000 0.481 2.223) 2.274 19.065 ( 0.000 1.688 16.252) 16.339 28.723 ( -0.000 3.354 -0.734) 3.434 28.789 ( 0.000 0.438 0.418) 0.605 28.839 ( 0.000 -1.138 3.315) 3.505 28.992 ( 0.000 -9.976 4.918) 11.122 30.299 ( -0.000 2.818 -4.391) 5.217 30.414 ( -0.000 -7.635 -5.550) 9.439 31.808 ( -0.000 3.854 -29.174) 29.428 33.129 ( 0.000 3.902 30.317) 30.567 ======================= Grid point 310 (87/90) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 0.000 0.000 14.781) 14.781 2.201 ( 0.000 0.000 14.781) 14.781 3.737 ( 0.000 0.000 24.440) 24.440 3.949 ( -0.000 -0.000 -16.951) 16.951 3.949 ( -0.000 -0.000 -16.951) 16.951 4.923 ( 0.000 0.000 34.583) 34.583 5.345 ( -0.000 -0.000 -23.391) 23.391 5.924 ( -0.000 -0.000 -0.445) 0.445 5.924 ( -0.000 -0.000 -0.445) 0.445 6.134 ( -0.000 -0.000 -9.353) 9.353 6.134 ( -0.000 -0.000 -9.353) 9.353 6.900 ( 0.000 0.000 9.586) 9.586 8.380 ( -0.000 -0.000 -2.224) 2.224 8.720 ( 0.000 0.000 5.447) 5.447 9.021 ( -0.000 -0.000 -2.452) 2.452 9.021 ( -0.000 -0.000 -2.452) 2.452 9.836 ( 0.000 0.000 12.525) 12.525 9.836 ( 0.000 0.000 12.525) 12.525 9.972 ( -0.000 -0.000 -8.803) 8.803 10.869 ( 0.000 0.000 12.599) 12.599 14.751 ( -0.000 -0.000 -16.501) 16.501 14.863 ( 0.000 0.000 5.191) 5.191 14.863 ( 0.000 0.000 5.191) 5.191 15.134 ( -0.000 -0.000 -6.295) 6.295 16.587 ( -0.000 -0.000 -6.920) 6.920 16.587 ( -0.000 -0.000 -6.920) 6.920 18.839 ( 0.000 0.000 8.694) 8.694 19.430 ( 0.000 0.000 14.928) 14.928 28.829 ( 0.000 0.000 2.504) 2.504 28.831 ( 0.000 0.000 0.386) 0.386 28.926 ( 0.000 0.000 6.030) 6.030 28.926 ( 0.000 0.000 6.030) 6.030 30.196 ( -0.000 -0.000 -7.914) 7.914 30.196 ( -0.000 -0.000 -7.914) 7.914 31.292 ( -0.000 -0.000 -22.703) 22.703 33.759 ( 0.000 0.000 25.074) 25.074 ======================= Grid point 357 (88/90) ======================= q-point: ( 0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( -0.000 4.748 0.000) 4.748 2.245 ( 0.000 -36.957 -0.000) 36.957 3.441 ( -0.000 8.603 0.000) 8.603 3.570 ( 0.000 -3.619 -0.000) 3.619 4.362 ( -0.000 1.382 0.000) 1.382 4.468 ( 0.000 -7.271 -0.000) 7.271 5.845 ( -0.000 2.662 0.000) 2.662 5.866 ( -0.000 0.345 0.000) 0.345 6.030 ( -0.000 17.772 0.000) 17.772 6.317 ( 0.000 -3.970 -0.000) 3.970 6.424 ( 0.000 -2.211 -0.000) 2.211 6.457 ( -0.000 0.012 0.000) 0.012 8.465 ( -0.000 4.107 0.000) 4.107 8.511 ( 0.000 -0.464 -0.000) 0.464 9.089 ( -0.000 2.762 0.000) 2.762 9.162 ( 0.000 -3.908 -0.000) 3.908 9.418 ( -0.000 4.686 0.000) 4.686 9.472 ( 0.000 -0.266 -0.000) 0.266 10.351 ( -0.000 2.553 0.000) 2.553 10.498 ( 0.000 -10.709 -0.000) 10.709 14.738 ( 0.000 -0.333 -0.000) 0.333 14.766 ( 0.000 -3.481 -0.000) 3.481 15.230 ( -0.000 5.264 0.000) 5.264 15.390 ( 0.000 -9.152 -0.000) 9.152 16.685 ( -0.000 6.061 0.000) 6.061 16.739 ( -0.000 1.003 0.000) 1.003 18.763 ( -0.000 3.018 0.000) 3.018 18.805 ( 0.000 -0.769 -0.000) 0.769 28.728 ( -0.000 2.417 0.000) 2.417 28.797 ( 0.000 -0.154 -0.000) 0.154 28.804 ( 0.000 -1.096 -0.000) 1.096 28.930 ( 0.000 -8.709 -0.000) 8.709 30.346 ( -0.000 2.943 0.000) 2.943 30.474 ( 0.000 -8.648 -0.000) 8.648 32.439 ( -0.000 6.429 0.000) 6.429 32.488 ( -0.000 1.775 0.000) 1.775 ======================= Grid point 364 (89/90) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 0.000 0.000 10.631) 10.631 1.920 ( 0.000 0.000 10.631) 10.631 3.390 ( 0.000 0.000 6.246) 6.246 4.144 ( 0.000 0.000 36.243) 36.243 4.255 ( -0.000 -0.000 -11.072) 11.072 4.255 ( -0.000 -0.000 -11.072) 11.072 5.828 ( -0.000 -0.000 -22.426) 22.426 5.892 ( 0.000 0.000 1.799) 1.799 5.892 ( 0.000 0.000 1.799) 1.799 6.327 ( -0.000 -0.000 -7.094) 7.094 6.327 ( -0.000 -0.000 -7.094) 7.094 6.640 ( 0.000 0.000 15.151) 15.151 8.431 ( -0.000 -0.000 -2.880) 2.880 8.613 ( 0.000 0.000 5.129) 5.129 9.080 ( -0.000 -0.000 -3.025) 3.025 9.080 ( -0.000 -0.000 -3.025) 3.025 9.589 ( 0.000 0.000 10.018) 10.018 9.589 ( 0.000 0.000 10.018) 10.018 10.165 ( -0.000 -0.000 -9.689) 9.689 10.613 ( 0.000 0.000 11.729) 11.729 14.771 ( 0.000 0.000 3.300) 3.300 14.771 ( 0.000 0.000 3.300) 3.300 15.089 ( -0.000 -0.000 -14.116) 14.116 15.265 ( -0.000 -0.000 -4.930) 4.930 16.706 ( -0.000 -0.000 -4.093) 4.093 16.706 ( -0.000 -0.000 -4.093) 4.093 18.717 ( 0.000 0.000 1.819) 1.819 19.086 ( 0.000 0.000 16.618) 16.618 28.794 ( 0.000 0.000 0.682) 0.682 28.817 ( 0.000 0.000 0.895) 0.895 28.827 ( 0.000 0.000 3.277) 3.277 28.827 ( 0.000 0.000 3.277) 3.277 30.329 ( -0.000 -0.000 -4.517) 4.517 30.329 ( -0.000 -0.000 -4.517) 4.517 31.849 ( -0.000 -0.000 -29.738) 29.738 33.173 ( 0.000 0.000 30.422) 30.422 ======================= Grid point 423 (90/90) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( -0.000 0.000 0.000) 0.000 1.801 ( -0.000 0.000 0.000) 0.000 3.532 ( -0.000 0.000 0.000) 0.000 3.532 ( -0.000 0.000 0.000) 0.000 4.377 ( -0.000 0.000 0.000) 0.000 4.377 ( -0.000 0.000 0.000) 0.000 5.871 ( -0.000 0.000 0.000) 0.000 5.871 ( -0.000 0.000 0.000) 0.000 6.273 ( 0.000 -0.000 0.000) 0.000 6.273 ( 0.000 -0.000 0.000) 0.000 6.404 ( -0.000 0.000 0.000) 0.000 6.404 ( -0.000 0.000 0.000) 0.000 8.509 ( -0.000 0.000 0.000) 0.000 8.509 ( -0.000 0.000 0.000) 0.000 9.123 ( -0.000 0.000 0.000) 0.000 9.123 ( -0.000 0.000 0.000) 0.000 9.469 ( -0.000 0.000 0.000) 0.000 9.469 ( -0.000 0.000 0.000) 0.000 10.379 ( -0.000 0.000 0.000) 0.000 10.379 ( -0.000 0.000 0.000) 0.000 14.735 ( -0.000 0.000 0.000) 0.000 14.735 ( -0.000 0.000 0.000) 0.000 15.286 ( -0.000 0.000 0.000) 0.000 15.286 ( -0.000 0.000 0.000) 0.000 16.750 ( -0.000 0.000 0.000) 0.000 16.750 ( -0.000 0.000 0.000) 0.000 18.796 ( -0.000 0.000 0.000) 0.000 18.796 ( -0.000 0.000 0.000) 0.000 28.792 ( -0.000 0.000 0.000) 0.000 28.792 ( -0.000 0.000 0.000) 0.000 28.798 ( 0.000 -0.000 0.000) 0.000 28.798 ( 0.000 -0.000 0.000) 0.000 30.378 ( -0.000 0.000 0.000) 0.000 30.378 ( -0.000 0.000 0.000) 0.000 32.508 ( -0.000 0.000 0.000) 0.000 32.508 ( -0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/28224 10.0 5967.402 5967.402 3391.184 0.000 0.000 0.000 3/28224 20.0 1887.248 1887.248 2382.861 0.000 0.000 0.000 3/28224 30.0 736.262 736.262 886.267 0.000 0.000 0.000 3/28224 40.0 399.930 399.930 446.633 0.000 0.000 0.000 3/28224 50.0 254.760 254.760 277.088 0.000 0.000 0.000 3/28224 60.0 177.144 177.144 192.855 0.000 0.000 0.000 3/28224 70.0 131.327 131.327 144.146 0.000 0.000 0.000 3/28224 80.0 102.392 102.392 113.328 0.000 0.000 0.000 3/28224 90.0 83.060 83.060 92.560 0.000 0.000 0.000 3/28224 100.0 69.508 69.508 77.858 0.000 0.000 0.000 3/28224 110.0 59.612 59.612 67.025 0.000 0.000 0.000 3/28224 120.0 52.133 52.133 58.774 0.000 0.000 0.000 3/28224 130.0 46.313 46.313 52.315 0.000 0.000 0.000 3/28224 140.0 41.671 41.671 47.140 0.000 0.000 0.000 3/28224 150.0 37.891 37.891 42.911 0.000 0.000 0.000 3/28224 160.0 34.757 34.757 39.399 0.000 0.000 0.000 3/28224 170.0 32.118 32.118 36.439 0.000 0.000 0.000 3/28224 180.0 29.867 29.867 33.914 0.000 0.000 0.000 3/28224 190.0 27.924 27.924 31.737 0.000 0.000 0.000 3/28224 200.0 26.231 26.231 29.841 0.000 0.000 0.000 3/28224 210.0 24.741 24.741 28.177 0.000 0.000 0.000 3/28224 220.0 23.420 23.420 26.704 0.000 0.000 0.000 3/28224 230.0 22.241 22.241 25.393 0.000 0.000 0.000 3/28224 240.0 21.181 21.181 24.218 0.000 0.000 0.000 3/28224 250.0 20.224 20.224 23.159 0.000 0.000 0.000 3/28224 260.0 19.355 19.355 22.199 0.000 0.000 0.000 3/28224 270.0 18.562 18.562 21.326 0.000 0.000 0.000 3/28224 280.0 17.835 17.835 20.527 0.000 0.000 0.000 3/28224 290.0 17.166 17.166 19.794 0.000 0.000 0.000 3/28224 300.0 16.549 16.549 19.118 0.000 0.000 0.000 3/28224 310.0 15.978 15.978 18.493 0.000 0.000 0.000 3/28224 320.0 15.447 15.447 17.913 0.000 0.000 0.000 3/28224 330.0 14.952 14.952 17.373 0.000 0.000 0.000 3/28224 340.0 14.490 14.490 16.869 0.000 0.000 0.000 3/28224 350.0 14.057 14.057 16.396 0.000 0.000 0.000 3/28224 360.0 13.650 13.650 15.953 0.000 0.000 0.000 3/28224 370.0 13.268 13.268 15.536 0.000 0.000 0.000 3/28224 380.0 12.908 12.908 15.142 0.000 0.000 0.000 3/28224 390.0 12.568 12.568 14.771 0.000 0.000 0.000 3/28224 400.0 12.246 12.246 14.418 0.000 0.000 0.000 3/28224 410.0 11.940 11.940 14.084 0.000 0.000 0.000 3/28224 420.0 11.651 11.651 13.767 0.000 0.000 0.000 3/28224 430.0 11.376 11.376 13.465 0.000 0.000 0.000 3/28224 440.0 11.114 11.114 13.177 0.000 0.000 0.000 3/28224 450.0 10.864 10.864 12.901 0.000 0.000 0.000 3/28224 460.0 10.626 10.626 12.638 0.000 0.000 0.000 3/28224 470.0 10.398 10.398 12.387 0.000 0.000 0.000 3/28224 480.0 10.180 10.180 12.145 0.000 0.000 0.000 3/28224 490.0 9.971 9.971 11.914 0.000 0.000 0.000 3/28224 500.0 9.772 9.772 11.691 0.000 0.000 0.000 3/28224 510.0 9.580 9.580 11.478 0.000 0.000 0.000 3/28224 520.0 9.395 9.395 11.272 0.000 0.000 0.000 3/28224 530.0 9.218 9.218 11.074 0.000 0.000 0.000 3/28224 540.0 9.048 9.048 10.883 0.000 0.000 0.000 3/28224 550.0 8.884 8.884 10.698 0.000 0.000 0.000 3/28224 560.0 8.726 8.726 10.520 0.000 0.000 0.000 3/28224 570.0 8.573 8.573 10.348 0.000 0.000 0.000 3/28224 580.0 8.426 8.426 10.182 0.000 0.000 0.000 3/28224 590.0 8.284 8.284 10.021 0.000 0.000 0.000 3/28224 600.0 8.147 8.147 9.865 0.000 0.000 0.000 3/28224 610.0 8.014 8.014 9.714 0.000 0.000 0.000 3/28224 620.0 7.886 7.886 9.568 0.000 0.000 0.000 3/28224 630.0 7.762 7.762 9.426 0.000 0.000 0.000 3/28224 640.0 7.641 7.641 9.289 0.000 0.000 0.000 3/28224 650.0 7.525 7.525 9.155 0.000 0.000 0.000 3/28224 660.0 7.412 7.412 9.025 0.000 0.000 0.000 3/28224 670.0 7.302 7.302 8.899 0.000 0.000 0.000 3/28224 680.0 7.196 7.196 8.776 0.000 0.000 0.000 3/28224 690.0 7.092 7.092 8.657 0.000 0.000 0.000 3/28224 700.0 6.992 6.992 8.541 0.000 0.000 0.000 3/28224 710.0 6.894 6.894 8.428 0.000 0.000 0.000 3/28224 720.0 6.800 6.800 8.318 0.000 0.000 0.000 3/28224 730.0 6.707 6.707 8.211 0.000 0.000 0.000 3/28224 740.0 6.617 6.617 8.106 0.000 0.000 0.000 3/28224 750.0 6.530 6.530 8.004 0.000 0.000 0.000 3/28224 760.0 6.445 6.445 7.905 0.000 0.000 0.000 3/28224 770.0 6.362 6.362 7.808 0.000 0.000 0.000 3/28224 780.0 6.281 6.281 7.714 0.000 0.000 0.000 3/28224 790.0 6.203 6.203 7.621 0.000 0.000 0.000 3/28224 800.0 6.126 6.126 7.531 0.000 0.000 0.000 3/28224 810.0 6.051 6.051 7.443 0.000 0.000 0.000 3/28224 820.0 5.978 5.978 7.357 0.000 0.000 0.000 3/28224 830.0 5.907 5.907 7.273 0.000 0.000 0.000 3/28224 840.0 5.837 5.837 7.191 0.000 0.000 0.000 3/28224 850.0 5.769 5.769 7.111 0.000 0.000 0.000 3/28224 860.0 5.703 5.703 7.032 0.000 0.000 0.000 3/28224 870.0 5.638 5.638 6.955 0.000 0.000 0.000 3/28224 880.0 5.574 5.574 6.880 0.000 0.000 0.000 3/28224 890.0 5.512 5.512 6.806 0.000 0.000 0.000 3/28224 900.0 5.452 5.452 6.734 0.000 0.000 0.000 3/28224 910.0 5.392 5.392 6.664 0.000 0.000 0.000 3/28224 920.0 5.334 5.334 6.595 0.000 0.000 0.000 3/28224 930.0 5.277 5.277 6.527 0.000 0.000 0.000 3/28224 940.0 5.222 5.222 6.461 0.000 0.000 0.000 3/28224 950.0 5.167 5.167 6.396 0.000 0.000 0.000 3/28224 960.0 5.114 5.114 6.332 0.000 0.000 0.000 3/28224 970.0 5.062 5.062 6.269 0.000 0.000 0.000 3/28224 980.0 5.011 5.011 6.208 0.000 0.000 0.000 3/28224 990.0 4.961 4.961 6.148 0.000 0.000 0.000 3/28224 1000.0 4.911 4.911 6.089 0.000 0.000 0.000 3/28224 Thermal conductivity related properties were written into "kappa-m17112.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:58:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|