----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:43:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) Number of symmetry operations in supercell: 324 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.290219716301386 1.322258969709991 8.134607503333326 b -2.290219716301381 1.322258969709991 8.134607503333326 c 0.000000000000002 -2.644517939419986 8.134607503333326 Atomic positions (fractional): *1 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 *2 Te 0.73899301810823 0.73899301810824 0.73899301810823 127.600 3 Te 0.26100698189177 0.26100698189177 0.26100698189177 127.600 *4 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.580439432602768 0.000000000000000 0.000000000000000 b -2.290219716301384 3.966776909129978 0.000000000000000 c 0.000000000000000 0.000000000000000 24.403822510000005 Atomic positions (fractional): *1 K 0.66666666666667 0.33333333333333 0.83333333333333 39.098 > 1 2 K 0.33333333333333 0.66666666666667 0.16666666666667 39.098 > 1 3 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 *4 Te 0.00000000000000 0.00000000000000 0.73899301810823 127.600 > 2 5 Te 0.33333333333333 0.66666666666667 0.92767364855843 127.600 > 3 6 Te 0.66666666666667 0.33333333333333 0.07232635144157 127.600 > 2 7 Te 0.00000000000000 0.00000000000000 0.26100698189177 127.600 > 3 8 Te 0.33333333333333 0.66666666666667 0.40565968477490 127.600 > 2 9 Te 0.66666666666667 0.33333333333333 0.59434031522510 127.600 > 3 *10 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 4 11 Pr 0.66666666666667 0.33333333333333 0.33333333333333 140.908 > 4 12 Pr 0.33333333333333 0.66666666666667 0.66666666666667 140.908 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.741318297808304 0.000000000000000 0.000000000000000 b -6.870659148904152 11.900330727389933 0.000000000000000 c 0.000000000000000 0.000000000000000 24.403822510000005 Atomic positions (fractional): *1 K 0.22222222222222 0.11111111111111 0.83333333333333 39.098 > 1 2 K 0.55555555555556 0.11111111111111 0.83333333333333 39.098 > 1 3 K 0.88888888888889 0.11111111111111 0.83333333333333 39.098 > 1 4 K 0.22222222222222 0.44444444444444 0.83333333333333 39.098 > 1 5 K 0.55555555555556 0.44444444444444 0.83333333333333 39.098 > 1 6 K 0.88888888888889 0.44444444444444 0.83333333333333 39.098 > 1 7 K 0.22222222222222 0.77777777777778 0.83333333333333 39.098 > 1 8 K 0.55555555555556 0.77777777777778 0.83333333333333 39.098 > 1 9 K 0.88888888888889 0.77777777777778 0.83333333333333 39.098 > 1 10 K 0.11111111111111 0.22222222222222 0.16666666666667 39.098 > 1 11 K 0.44444444444444 0.22222222222222 0.16666666666667 39.098 > 1 12 K 0.77777777777778 0.22222222222222 0.16666666666667 39.098 > 1 13 K 0.11111111111111 0.55555555555556 0.16666666666667 39.098 > 1 14 K 0.44444444444444 0.55555555555556 0.16666666666667 39.098 > 1 15 K 0.77777777777778 0.55555555555556 0.16666666666667 39.098 > 1 16 K 0.11111111111111 0.88888888888889 0.16666666666667 39.098 > 1 17 K 0.44444444444444 0.88888888888889 0.16666666666667 39.098 > 1 18 K 0.77777777777778 0.88888888888889 0.16666666666667 39.098 > 1 19 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 20 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 1 21 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 1 22 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 1 23 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 1 24 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 1 25 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 1 26 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 1 27 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 1 *28 Te 0.00000000000000 0.00000000000000 0.73899301810823 127.600 > 2 29 Te 0.33333333333333 0.00000000000000 0.73899301810823 127.600 > 2 30 Te 0.66666666666667 0.00000000000000 0.73899301810823 127.600 > 2 31 Te 0.00000000000000 0.33333333333333 0.73899301810823 127.600 > 2 32 Te 0.33333333333333 0.33333333333333 0.73899301810823 127.600 > 2 33 Te 0.66666666666667 0.33333333333333 0.73899301810823 127.600 > 2 34 Te 0.00000000000000 0.66666666666667 0.73899301810823 127.600 > 2 35 Te 0.33333333333333 0.66666666666667 0.73899301810823 127.600 > 2 36 Te 0.66666666666667 0.66666666666667 0.73899301810823 127.600 > 2 37 Te 0.11111111111111 0.22222222222222 0.92767364855843 127.600 > 3 38 Te 0.44444444444444 0.22222222222222 0.92767364855843 127.600 > 3 39 Te 0.77777777777778 0.22222222222222 0.92767364855843 127.600 > 3 40 Te 0.11111111111111 0.55555555555556 0.92767364855843 127.600 > 3 41 Te 0.44444444444444 0.55555555555556 0.92767364855843 127.600 > 3 42 Te 0.77777777777778 0.55555555555556 0.92767364855843 127.600 > 3 43 Te 0.11111111111111 0.88888888888889 0.92767364855843 127.600 > 3 44 Te 0.44444444444444 0.88888888888889 0.92767364855843 127.600 > 3 45 Te 0.77777777777778 0.88888888888889 0.92767364855843 127.600 > 3 46 Te 0.22222222222222 0.11111111111111 0.07232635144157 127.600 > 2 47 Te 0.55555555555556 0.11111111111111 0.07232635144157 127.600 > 2 48 Te 0.88888888888889 0.11111111111111 0.07232635144157 127.600 > 2 49 Te 0.22222222222222 0.44444444444444 0.07232635144157 127.600 > 2 50 Te 0.55555555555556 0.44444444444444 0.07232635144157 127.600 > 2 51 Te 0.88888888888889 0.44444444444444 0.07232635144157 127.600 > 2 52 Te 0.22222222222222 0.77777777777778 0.07232635144157 127.600 > 2 53 Te 0.55555555555556 0.77777777777778 0.07232635144157 127.600 > 2 54 Te 0.88888888888889 0.77777777777778 0.07232635144157 127.600 > 2 55 Te 0.00000000000000 0.00000000000000 0.26100698189177 127.600 > 3 56 Te 0.33333333333333 0.00000000000000 0.26100698189177 127.600 > 3 57 Te 0.66666666666667 0.00000000000000 0.26100698189177 127.600 > 3 58 Te 0.00000000000000 0.33333333333333 0.26100698189177 127.600 > 3 59 Te 0.33333333333333 0.33333333333333 0.26100698189177 127.600 > 3 60 Te 0.66666666666667 0.33333333333333 0.26100698189177 127.600 > 3 61 Te 0.00000000000000 0.66666666666667 0.26100698189177 127.600 > 3 62 Te 0.33333333333333 0.66666666666667 0.26100698189177 127.600 > 3 63 Te 0.66666666666667 0.66666666666667 0.26100698189177 127.600 > 3 64 Te 0.11111111111111 0.22222222222222 0.40565968477490 127.600 > 2 65 Te 0.44444444444444 0.22222222222222 0.40565968477490 127.600 > 2 66 Te 0.77777777777778 0.22222222222222 0.40565968477490 127.600 > 2 67 Te 0.11111111111111 0.55555555555556 0.40565968477490 127.600 > 2 68 Te 0.44444444444444 0.55555555555556 0.40565968477490 127.600 > 2 69 Te 0.77777777777778 0.55555555555556 0.40565968477490 127.600 > 2 70 Te 0.11111111111111 0.88888888888889 0.40565968477490 127.600 > 2 71 Te 0.44444444444444 0.88888888888889 0.40565968477490 127.600 > 2 72 Te 0.77777777777778 0.88888888888889 0.40565968477490 127.600 > 2 73 Te 0.22222222222222 0.11111111111111 0.59434031522510 127.600 > 3 74 Te 0.55555555555556 0.11111111111111 0.59434031522510 127.600 > 3 75 Te 0.88888888888889 0.11111111111111 0.59434031522510 127.600 > 3 76 Te 0.22222222222222 0.44444444444444 0.59434031522510 127.600 > 3 77 Te 0.55555555555556 0.44444444444444 0.59434031522510 127.600 > 3 78 Te 0.88888888888889 0.44444444444444 0.59434031522510 127.600 > 3 79 Te 0.22222222222222 0.77777777777778 0.59434031522510 127.600 > 3 80 Te 0.55555555555556 0.77777777777778 0.59434031522510 127.600 > 3 81 Te 0.88888888888889 0.77777777777778 0.59434031522510 127.600 > 3 *82 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 4 83 Pr 0.33333333333333 0.00000000000000 0.00000000000000 140.908 > 4 84 Pr 0.66666666666667 0.00000000000000 0.00000000000000 140.908 > 4 85 Pr 0.00000000000000 0.33333333333333 0.00000000000000 140.908 > 4 86 Pr 0.33333333333333 0.33333333333333 0.00000000000000 140.908 > 4 87 Pr 0.66666666666667 0.33333333333333 0.00000000000000 140.908 > 4 88 Pr 0.00000000000000 0.66666666666667 0.00000000000000 140.908 > 4 89 Pr 0.33333333333333 0.66666666666667 0.00000000000000 140.908 > 4 90 Pr 0.66666666666667 0.66666666666667 0.00000000000000 140.908 > 4 91 Pr 0.22222222222222 0.11111111111111 0.33333333333333 140.908 > 4 92 Pr 0.55555555555556 0.11111111111111 0.33333333333333 140.908 > 4 93 Pr 0.88888888888889 0.11111111111111 0.33333333333333 140.908 > 4 94 Pr 0.22222222222222 0.44444444444444 0.33333333333333 140.908 > 4 95 Pr 0.55555555555556 0.44444444444444 0.33333333333333 140.908 > 4 96 Pr 0.88888888888889 0.44444444444444 0.33333333333333 140.908 > 4 97 Pr 0.22222222222222 0.77777777777778 0.33333333333333 140.908 > 4 98 Pr 0.55555555555556 0.77777777777778 0.33333333333333 140.908 > 4 99 Pr 0.88888888888889 0.77777777777778 0.33333333333333 140.908 > 4 100 Pr 0.11111111111111 0.22222222222222 0.66666666666667 140.908 > 4 101 Pr 0.44444444444444 0.22222222222222 0.66666666666667 140.908 > 4 102 Pr 0.77777777777778 0.22222222222222 0.66666666666667 140.908 > 4 103 Pr 0.11111111111111 0.55555555555556 0.66666666666667 140.908 > 4 104 Pr 0.44444444444444 0.55555555555556 0.66666666666667 140.908 > 4 105 Pr 0.77777777777778 0.55555555555556 0.66666666666667 140.908 > 4 106 Pr 0.11111111111111 0.88888888888889 0.66666666666667 140.908 > 4 107 Pr 0.44444444444444 0.88888888888889 0.66666666666667 140.908 > 4 108 Pr 0.77777777777778 0.88888888888889 0.66666666666667 140.908 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.1665317 -0.0000000 0.0000000 0.0000000 9.1665317 0.0000000 0.0000000 0.0000000 5.2707672 -------------------------- Born effective charges -------------------------- 1 K 1.1313850 0.0000000 0.0000000 0.0000000 1.1313850 0.0000000 0.0000000 0.0000000 1.8623358 2 Te -3.2188068 0.0000000 0.0000000 0.0000000 -3.2188068 0.0000000 0.0000000 0.0000000 -1.8106400 3 Te -3.2188068 0.0000000 0.0000000 0.0000000 -3.2188068 0.0000000 0.0000000 0.0000000 -1.8106400 4 Pr 5.3062286 -0.0000000 0.0000000 0.0000000 5.3062286 0.0000000 0.0000000 0.0000000 1.7589441 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 2568/2568 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 215 Number of blocks in projector: 178 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 97 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 54 Use standard eigh solver. Tree of FC basis block matrices: - (215, 209), data: False |-- (54, 51), data: True |-- (64, 64), data: True |-- (97, 94), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 80 / 80 - Time: 0.129 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.136 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324 Permutation basis: 2568/2568 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 215 Number of blocks in projector: 178 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 97 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 54 Use standard eigh solver. Tree of FC basis block matrices: - (215, 209), data: False |-- (54, 51), data: True |-- (64, 64), data: True |-- (97, 94), 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 20:43:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:43:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.290219716301386 1.322258969709991 8.134607503333326 b -2.290219716301381 1.322258969709991 8.134607503333326 c 0.000000000000002 -2.644517939419986 8.134607503333326 Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 2 Te 0.73899301810823 0.73899301810824 0.73899301810823 127.600 3 Te 0.26100698189177 0.26100698189177 0.26100698189177 127.600 4 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.741318297808304 0.000000000000000 0.000000000000000 b -6.870659148904152 11.900330727389933 0.000000000000000 c 0.000000000000000 0.000000000000000 24.403822510000005 Atomic positions (fractional): 1 K 0.22222222222222 0.11111111111111 0.83333333333333 39.098 > 1 2 K 0.55555555555556 0.11111111111111 0.83333333333333 39.098 > 1 3 K 0.88888888888889 0.11111111111111 0.83333333333333 39.098 > 1 4 K 0.22222222222222 0.44444444444444 0.83333333333333 39.098 > 1 5 K 0.55555555555556 0.44444444444444 0.83333333333333 39.098 > 1 6 K 0.88888888888889 0.44444444444444 0.83333333333333 39.098 > 1 7 K 0.22222222222222 0.77777777777778 0.83333333333333 39.098 > 1 8 K 0.55555555555556 0.77777777777778 0.83333333333333 39.098 > 1 9 K 0.88888888888889 0.77777777777778 0.83333333333333 39.098 > 1 10 K 0.11111111111111 0.22222222222222 0.16666666666667 39.098 > 1 11 K 0.44444444444444 0.22222222222222 0.16666666666667 39.098 > 1 12 K 0.77777777777778 0.22222222222222 0.16666666666667 39.098 > 1 13 K 0.11111111111111 0.55555555555556 0.16666666666667 39.098 > 1 14 K 0.44444444444444 0.55555555555556 0.16666666666667 39.098 > 1 15 K 0.77777777777778 0.55555555555556 0.16666666666667 39.098 > 1 16 K 0.11111111111111 0.88888888888889 0.16666666666667 39.098 > 1 17 K 0.44444444444444 0.88888888888889 0.16666666666667 39.098 > 1 18 K 0.77777777777778 0.88888888888889 0.16666666666667 39.098 > 1 19 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 20 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 1 21 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 1 22 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 1 23 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 1 24 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 1 25 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 1 26 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 1 27 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 1 28 Te 0.00000000000000 0.00000000000000 0.73899301810823 127.600 > 28 29 Te 0.33333333333333 0.00000000000000 0.73899301810823 127.600 > 28 30 Te 0.66666666666667 0.00000000000000 0.73899301810823 127.600 > 28 31 Te 0.00000000000000 0.33333333333333 0.73899301810823 127.600 > 28 32 Te 0.33333333333333 0.33333333333333 0.73899301810823 127.600 > 28 33 Te 0.66666666666667 0.33333333333333 0.73899301810823 127.600 > 28 34 Te 0.00000000000000 0.66666666666667 0.73899301810823 127.600 > 28 35 Te 0.33333333333333 0.66666666666667 0.73899301810823 127.600 > 28 36 Te 0.66666666666667 0.66666666666667 0.73899301810823 127.600 > 28 37 Te 0.11111111111111 0.22222222222222 0.92767364855843 127.600 > 37 38 Te 0.44444444444444 0.22222222222222 0.92767364855843 127.600 > 37 39 Te 0.77777777777778 0.22222222222222 0.92767364855843 127.600 > 37 40 Te 0.11111111111111 0.55555555555556 0.92767364855843 127.600 > 37 41 Te 0.44444444444444 0.55555555555556 0.92767364855843 127.600 > 37 42 Te 0.77777777777778 0.55555555555556 0.92767364855843 127.600 > 37 43 Te 0.11111111111111 0.88888888888889 0.92767364855843 127.600 > 37 44 Te 0.44444444444444 0.88888888888889 0.92767364855843 127.600 > 37 45 Te 0.77777777777778 0.88888888888889 0.92767364855843 127.600 > 37 46 Te 0.22222222222222 0.11111111111111 0.07232635144157 127.600 > 28 47 Te 0.55555555555556 0.11111111111111 0.07232635144157 127.600 > 28 48 Te 0.88888888888889 0.11111111111111 0.07232635144157 127.600 > 28 49 Te 0.22222222222222 0.44444444444444 0.07232635144157 127.600 > 28 50 Te 0.55555555555556 0.44444444444444 0.07232635144157 127.600 > 28 51 Te 0.88888888888889 0.44444444444444 0.07232635144157 127.600 > 28 52 Te 0.22222222222222 0.77777777777778 0.07232635144157 127.600 > 28 53 Te 0.55555555555556 0.77777777777778 0.07232635144157 127.600 > 28 54 Te 0.88888888888889 0.77777777777778 0.07232635144157 127.600 > 28 55 Te 0.00000000000000 0.00000000000000 0.26100698189177 127.600 > 37 56 Te 0.33333333333333 0.00000000000000 0.26100698189177 127.600 > 37 57 Te 0.66666666666667 0.00000000000000 0.26100698189177 127.600 > 37 58 Te 0.00000000000000 0.33333333333333 0.26100698189177 127.600 > 37 59 Te 0.33333333333333 0.33333333333333 0.26100698189177 127.600 > 37 60 Te 0.66666666666667 0.33333333333333 0.26100698189177 127.600 > 37 61 Te 0.00000000000000 0.66666666666667 0.26100698189177 127.600 > 37 62 Te 0.33333333333333 0.66666666666667 0.26100698189177 127.600 > 37 63 Te 0.66666666666667 0.66666666666667 0.26100698189177 127.600 > 37 64 Te 0.11111111111111 0.22222222222222 0.40565968477490 127.600 > 28 65 Te 0.44444444444444 0.22222222222222 0.40565968477490 127.600 > 28 66 Te 0.77777777777778 0.22222222222222 0.40565968477490 127.600 > 28 67 Te 0.11111111111111 0.55555555555556 0.40565968477490 127.600 > 28 68 Te 0.44444444444444 0.55555555555556 0.40565968477490 127.600 > 28 69 Te 0.77777777777778 0.55555555555556 0.40565968477490 127.600 > 28 70 Te 0.11111111111111 0.88888888888889 0.40565968477490 127.600 > 28 71 Te 0.44444444444444 0.88888888888889 0.40565968477490 127.600 > 28 72 Te 0.77777777777778 0.88888888888889 0.40565968477490 127.600 > 28 73 Te 0.22222222222222 0.11111111111111 0.59434031522510 127.600 > 37 74 Te 0.55555555555556 0.11111111111111 0.59434031522510 127.600 > 37 75 Te 0.88888888888889 0.11111111111111 0.59434031522510 127.600 > 37 76 Te 0.22222222222222 0.44444444444444 0.59434031522510 127.600 > 37 77 Te 0.55555555555556 0.44444444444444 0.59434031522510 127.600 > 37 78 Te 0.88888888888889 0.44444444444444 0.59434031522510 127.600 > 37 79 Te 0.22222222222222 0.77777777777778 0.59434031522510 127.600 > 37 80 Te 0.55555555555556 0.77777777777778 0.59434031522510 127.600 > 37 81 Te 0.88888888888889 0.77777777777778 0.59434031522510 127.600 > 37 82 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 82 83 Pr 0.33333333333333 0.00000000000000 0.00000000000000 140.908 > 82 84 Pr 0.66666666666667 0.00000000000000 0.00000000000000 140.908 > 82 85 Pr 0.00000000000000 0.33333333333333 0.00000000000000 140.908 > 82 86 Pr 0.33333333333333 0.33333333333333 0.00000000000000 140.908 > 82 87 Pr 0.66666666666667 0.33333333333333 0.00000000000000 140.908 > 82 88 Pr 0.00000000000000 0.66666666666667 0.00000000000000 140.908 > 82 89 Pr 0.33333333333333 0.66666666666667 0.00000000000000 140.908 > 82 90 Pr 0.66666666666667 0.66666666666667 0.00000000000000 140.908 > 82 91 Pr 0.22222222222222 0.11111111111111 0.33333333333333 140.908 > 82 92 Pr 0.55555555555556 0.11111111111111 0.33333333333333 140.908 > 82 93 Pr 0.88888888888889 0.11111111111111 0.33333333333333 140.908 > 82 94 Pr 0.22222222222222 0.44444444444444 0.33333333333333 140.908 > 82 95 Pr 0.55555555555556 0.44444444444444 0.33333333333333 140.908 > 82 96 Pr 0.88888888888889 0.44444444444444 0.33333333333333 140.908 > 82 97 Pr 0.22222222222222 0.77777777777778 0.33333333333333 140.908 > 82 98 Pr 0.55555555555556 0.77777777777778 0.33333333333333 140.908 > 82 99 Pr 0.88888888888889 0.77777777777778 0.33333333333333 140.908 > 82 100 Pr 0.11111111111111 0.22222222222222 0.66666666666667 140.908 > 82 101 Pr 0.44444444444444 0.22222222222222 0.66666666666667 140.908 > 82 102 Pr 0.77777777777778 0.22222222222222 0.66666666666667 140.908 > 82 103 Pr 0.11111111111111 0.55555555555556 0.66666666666667 140.908 > 82 104 Pr 0.44444444444444 0.55555555555556 0.66666666666667 140.908 > 82 105 Pr 0.77777777777778 0.55555555555556 0.66666666666667 140.908 > 82 106 Pr 0.11111111111111 0.88888888888889 0.66666666666667 140.908 > 82 107 Pr 0.44444444444444 0.88888888888889 0.66666666666667 140.908 > 82 108 Pr 0.77777777777778 0.88888888888889 0.66666666666667 140.908 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.1665317 -0.0000000 0.0000000 0.0000000 9.1665317 0.0000000 0.0000000 0.0000000 5.2707672 -------------------------- Born effective charges -------------------------- 1 K 1.1313850 0.0000000 0.0000000 0.0000000 1.1313850 0.0000000 0.0000000 0.0000000 1.8623358 2 Te -3.2188068 0.0000000 0.0000000 0.0000000 -3.2188068 0.0000000 0.0000000 0.0000000 -1.8106400 3 Te -3.2188068 0.0000000 0.0000000 0.0000000 -3.2188068 0.0000000 0.0000000 0.0000000 -1.8106400 4 Pr 5.3062286 -0.0000000 0.0000000 0.0000000 5.3062286 0.0000000 0.0000000 0.0000000 1.7589441 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 28, 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[ 82, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zxz) 0.00000000 (zxz) 0.00000000 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 20:43:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:43:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.290219716301386 1.322258969709991 8.134607503333326 b -2.290219716301381 1.322258969709991 8.134607503333326 c 0.000000000000002 -2.644517939419986 8.134607503333326 Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 2 Te 0.73899301810823 0.73899301810824 0.73899301810823 127.600 3 Te 0.26100698189177 0.26100698189177 0.26100698189177 127.600 4 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.741318297808304 0.000000000000000 0.000000000000000 b -6.870659148904152 11.900330727389933 0.000000000000000 c 0.000000000000000 0.000000000000000 24.403822510000005 Atomic positions (fractional): 1 K 0.22222222222222 0.11111111111111 0.83333333333333 39.098 > 1 2 K 0.55555555555556 0.11111111111111 0.83333333333333 39.098 > 1 3 K 0.88888888888889 0.11111111111111 0.83333333333333 39.098 > 1 4 K 0.22222222222222 0.44444444444444 0.83333333333333 39.098 > 1 5 K 0.55555555555556 0.44444444444444 0.83333333333333 39.098 > 1 6 K 0.88888888888889 0.44444444444444 0.83333333333333 39.098 > 1 7 K 0.22222222222222 0.77777777777778 0.83333333333333 39.098 > 1 8 K 0.55555555555556 0.77777777777778 0.83333333333333 39.098 > 1 9 K 0.88888888888889 0.77777777777778 0.83333333333333 39.098 > 1 10 K 0.11111111111111 0.22222222222222 0.16666666666667 39.098 > 1 11 K 0.44444444444444 0.22222222222222 0.16666666666667 39.098 > 1 12 K 0.77777777777778 0.22222222222222 0.16666666666667 39.098 > 1 13 K 0.11111111111111 0.55555555555556 0.16666666666667 39.098 > 1 14 K 0.44444444444444 0.55555555555556 0.16666666666667 39.098 > 1 15 K 0.77777777777778 0.55555555555556 0.16666666666667 39.098 > 1 16 K 0.11111111111111 0.88888888888889 0.16666666666667 39.098 > 1 17 K 0.44444444444444 0.88888888888889 0.16666666666667 39.098 > 1 18 K 0.77777777777778 0.88888888888889 0.16666666666667 39.098 > 1 19 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 20 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 1 21 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 1 22 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 1 23 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 1 24 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 1 25 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 1 26 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 1 27 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 1 28 Te 0.00000000000000 0.00000000000000 0.73899301810823 127.600 > 28 29 Te 0.33333333333333 0.00000000000000 0.73899301810823 127.600 > 28 30 Te 0.66666666666667 0.00000000000000 0.73899301810823 127.600 > 28 31 Te 0.00000000000000 0.33333333333333 0.73899301810823 127.600 > 28 32 Te 0.33333333333333 0.33333333333333 0.73899301810823 127.600 > 28 33 Te 0.66666666666667 0.33333333333333 0.73899301810823 127.600 > 28 34 Te 0.00000000000000 0.66666666666667 0.73899301810823 127.600 > 28 35 Te 0.33333333333333 0.66666666666667 0.73899301810823 127.600 > 28 36 Te 0.66666666666667 0.66666666666667 0.73899301810823 127.600 > 28 37 Te 0.11111111111111 0.22222222222222 0.92767364855843 127.600 > 37 38 Te 0.44444444444444 0.22222222222222 0.92767364855843 127.600 > 37 39 Te 0.77777777777778 0.22222222222222 0.92767364855843 127.600 > 37 40 Te 0.11111111111111 0.55555555555556 0.92767364855843 127.600 > 37 41 Te 0.44444444444444 0.55555555555556 0.92767364855843 127.600 > 37 42 Te 0.77777777777778 0.55555555555556 0.92767364855843 127.600 > 37 43 Te 0.11111111111111 0.88888888888889 0.92767364855843 127.600 > 37 44 Te 0.44444444444444 0.88888888888889 0.92767364855843 127.600 > 37 45 Te 0.77777777777778 0.88888888888889 0.92767364855843 127.600 > 37 46 Te 0.22222222222222 0.11111111111111 0.07232635144157 127.600 > 28 47 Te 0.55555555555556 0.11111111111111 0.07232635144157 127.600 > 28 48 Te 0.88888888888889 0.11111111111111 0.07232635144157 127.600 > 28 49 Te 0.22222222222222 0.44444444444444 0.07232635144157 127.600 > 28 50 Te 0.55555555555556 0.44444444444444 0.07232635144157 127.600 > 28 51 Te 0.88888888888889 0.44444444444444 0.07232635144157 127.600 > 28 52 Te 0.22222222222222 0.77777777777778 0.07232635144157 127.600 > 28 53 Te 0.55555555555556 0.77777777777778 0.07232635144157 127.600 > 28 54 Te 0.88888888888889 0.77777777777778 0.07232635144157 127.600 > 28 55 Te 0.00000000000000 0.00000000000000 0.26100698189177 127.600 > 37 56 Te 0.33333333333333 0.00000000000000 0.26100698189177 127.600 > 37 57 Te 0.66666666666667 0.00000000000000 0.26100698189177 127.600 > 37 58 Te 0.00000000000000 0.33333333333333 0.26100698189177 127.600 > 37 59 Te 0.33333333333333 0.33333333333333 0.26100698189177 127.600 > 37 60 Te 0.66666666666667 0.33333333333333 0.26100698189177 127.600 > 37 61 Te 0.00000000000000 0.66666666666667 0.26100698189177 127.600 > 37 62 Te 0.33333333333333 0.66666666666667 0.26100698189177 127.600 > 37 63 Te 0.66666666666667 0.66666666666667 0.26100698189177 127.600 > 37 64 Te 0.11111111111111 0.22222222222222 0.40565968477490 127.600 > 28 65 Te 0.44444444444444 0.22222222222222 0.40565968477490 127.600 > 28 66 Te 0.77777777777778 0.22222222222222 0.40565968477490 127.600 > 28 67 Te 0.11111111111111 0.55555555555556 0.40565968477490 127.600 > 28 68 Te 0.44444444444444 0.55555555555556 0.40565968477490 127.600 > 28 69 Te 0.77777777777778 0.55555555555556 0.40565968477490 127.600 > 28 70 Te 0.11111111111111 0.88888888888889 0.40565968477490 127.600 > 28 71 Te 0.44444444444444 0.88888888888889 0.40565968477490 127.600 > 28 72 Te 0.77777777777778 0.88888888888889 0.40565968477490 127.600 > 28 73 Te 0.22222222222222 0.11111111111111 0.59434031522510 127.600 > 37 74 Te 0.55555555555556 0.11111111111111 0.59434031522510 127.600 > 37 75 Te 0.88888888888889 0.11111111111111 0.59434031522510 127.600 > 37 76 Te 0.22222222222222 0.44444444444444 0.59434031522510 127.600 > 37 77 Te 0.55555555555556 0.44444444444444 0.59434031522510 127.600 > 37 78 Te 0.88888888888889 0.44444444444444 0.59434031522510 127.600 > 37 79 Te 0.22222222222222 0.77777777777778 0.59434031522510 127.600 > 37 80 Te 0.55555555555556 0.77777777777778 0.59434031522510 127.600 > 37 81 Te 0.88888888888889 0.77777777777778 0.59434031522510 127.600 > 37 82 Pr 0.00000000000000 0.00000000000000 0.00000000000000 140.908 > 82 83 Pr 0.33333333333333 0.00000000000000 0.00000000000000 140.908 > 82 84 Pr 0.66666666666667 0.00000000000000 0.00000000000000 140.908 > 82 85 Pr 0.00000000000000 0.33333333333333 0.00000000000000 140.908 > 82 86 Pr 0.33333333333333 0.33333333333333 0.00000000000000 140.908 > 82 87 Pr 0.66666666666667 0.33333333333333 0.00000000000000 140.908 > 82 88 Pr 0.00000000000000 0.66666666666667 0.00000000000000 140.908 > 82 89 Pr 0.33333333333333 0.66666666666667 0.00000000000000 140.908 > 82 90 Pr 0.66666666666667 0.66666666666667 0.00000000000000 140.908 > 82 91 Pr 0.22222222222222 0.11111111111111 0.33333333333333 140.908 > 82 92 Pr 0.55555555555556 0.11111111111111 0.33333333333333 140.908 > 82 93 Pr 0.88888888888889 0.11111111111111 0.33333333333333 140.908 > 82 94 Pr 0.22222222222222 0.44444444444444 0.33333333333333 140.908 > 82 95 Pr 0.55555555555556 0.44444444444444 0.33333333333333 140.908 > 82 96 Pr 0.88888888888889 0.44444444444444 0.33333333333333 140.908 > 82 97 Pr 0.22222222222222 0.77777777777778 0.33333333333333 140.908 > 82 98 Pr 0.55555555555556 0.77777777777778 0.33333333333333 140.908 > 82 99 Pr 0.88888888888889 0.77777777777778 0.33333333333333 140.908 > 82 100 Pr 0.11111111111111 0.22222222222222 0.66666666666667 140.908 > 82 101 Pr 0.44444444444444 0.22222222222222 0.66666666666667 140.908 > 82 102 Pr 0.77777777777778 0.22222222222222 0.66666666666667 140.908 > 82 103 Pr 0.11111111111111 0.55555555555556 0.66666666666667 140.908 > 82 104 Pr 0.44444444444444 0.55555555555556 0.66666666666667 140.908 > 82 105 Pr 0.77777777777778 0.55555555555556 0.66666666666667 140.908 > 82 106 Pr 0.11111111111111 0.88888888888889 0.66666666666667 140.908 > 82 107 Pr 0.44444444444444 0.88888888888889 0.66666666666667 140.908 > 82 108 Pr 0.77777777777778 0.88888888888889 0.66666666666667 140.908 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.1665317 -0.0000000 0.0000000 0.0000000 9.1665317 0.0000000 0.0000000 0.0000000 5.2707672 -------------------------- Born effective charges -------------------------- 1 K 1.1313850 0.0000000 0.0000000 0.0000000 1.1313850 0.0000000 0.0000000 0.0000000 1.8623358 2 Te -3.2188068 0.0000000 0.0000000 0.0000000 -3.2188068 0.0000000 0.0000000 0.0000000 -1.8106400 3 Te -3.2188068 0.0000000 0.0000000 0.0000000 -3.2188068 0.0000000 0.0000000 0.0000000 -1.8106400 4 Pr 5.3062286 -0.0000000 0.0000000 0.0000000 5.3062286 0.0000000 0.0000000 0.0000000 1.7589441 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zxz) 0.00000000 (zxz) 0.00000000 (zzx) 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 ... [ 13 13 13 ] 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: 0.79, Number of G-points: 313, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/231) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 4.408 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/231) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( 13.755 7.942 -5.555) 16.827 0.351 ( 16.396 9.466 -6.201) 19.922 0.674 ( 27.613 15.943 11.101) 33.762 2.576 ( -4.069 -2.349 8.006) 9.283 2.584 ( -2.641 -1.525 -11.594) 11.988 2.772 ( 3.235 1.868 -7.934) 8.770 2.871 ( 5.547 3.203 10.839) 12.590 3.212 ( 0.267 0.154 1.620) 1.649 3.313 ( 0.667 0.385 -2.708) 2.816 3.657 ( 0.029 0.017 -0.979) 0.979 4.339 ( -5.899 -3.406 0.368) 6.821 4.752 ( -2.231 -1.288 -3.228) 4.130 ======================= Grid point 2 (3/231) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 15.050 8.689 -5.666) 18.279 0.689 ( 15.426 8.906 -7.158) 19.197 1.279 ( 23.140 13.360 5.681) 27.317 2.500 ( -4.888 -2.822 9.354) 10.925 2.508 ( -0.740 -0.427 -9.014) 9.054 2.827 ( 3.965 2.289 -8.916) 10.023 2.997 ( 1.544 0.892 12.482) 12.609 3.227 ( 0.447 0.258 2.577) 2.628 3.353 ( 4.228 2.441 -3.583) 6.056 3.654 ( -0.649 -0.375 2.232) 2.354 4.153 ( -10.550 -6.091 1.404) 12.263 4.668 ( -3.735 -2.157 -7.259) 8.444 ======================= Grid point 3 (4/231) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 15.593 9.003 -5.912) 18.951 0.984 ( 12.841 7.414 -8.558) 17.120 1.693 ( 12.757 7.365 -4.489) 15.399 2.424 ( -4.461 -2.576 9.426) 10.742 2.548 ( 6.644 3.836 2.170) 7.973 2.892 ( 4.246 2.452 -8.309) 9.647 3.012 ( -3.386 -1.955 12.869) 13.450 3.246 ( 0.462 0.267 2.767) 2.818 3.465 ( 5.916 3.416 -3.084) 7.495 3.619 ( -4.487 -2.591 3.338) 6.163 3.912 ( -9.577 -5.529 -0.667) 11.078 4.547 ( -4.355 -2.515 -9.529) 10.775 ======================= Grid point 4 (5/231) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 8.386 4.842 -9.058) 13.260 1.232 ( 14.210 8.204 -6.045) 17.486 1.865 ( 6.472 3.737 -6.315) 9.784 2.363 ( -3.516 -2.030 9.018) 9.890 2.782 ( 8.823 5.094 8.862) 13.503 2.959 ( -3.007 -1.736 12.171) 12.657 2.963 ( 4.206 2.428 -7.172) 8.662 3.263 ( 0.184 0.106 2.519) 2.528 3.426 ( -12.293 -7.097 2.063) 14.343 3.573 ( 3.941 2.276 -2.825) 5.357 3.780 ( -2.040 -1.178 -3.495) 4.215 4.426 ( -3.674 -2.121 -8.875) 9.837 ======================= Grid point 5 (6/231) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 4.780 2.760 -5.851) 8.044 1.494 ( 10.321 5.959 -5.277) 13.033 2.008 ( 7.494 4.327 -1.349) 8.758 2.323 ( -2.434 -1.405 7.358) 7.876 2.792 ( -5.957 -3.439 9.076) 11.388 3.030 ( -3.013 -1.740 1.524) 3.798 3.031 ( 3.495 2.018 -5.357) 6.707 3.214 ( -1.313 -0.758 4.757) 4.992 3.269 ( -0.307 -0.177 2.073) 2.103 3.598 ( -0.360 -0.208 -3.737) 3.760 3.784 ( 2.938 1.696 -2.745) 4.364 4.330 ( -2.905 -1.677 -5.822) 6.719 ======================= Grid point 6 (7/231) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 1.994 1.151 -1.634) 2.824 1.644 ( 3.883 2.242 -2.315) 5.046 2.161 ( 4.790 2.766 1.155) 5.650 2.301 ( -0.965 -0.557 3.077) 3.273 2.691 ( -3.649 -2.106 1.827) 4.592 2.869 ( -5.395 -3.115 -0.398) 6.243 3.078 ( 1.513 0.874 -2.183) 2.796 3.265 ( -0.340 -0.197 0.974) 1.050 3.284 ( 1.710 0.988 2.446) 3.144 3.582 ( 0.096 0.056 -1.778) 1.781 3.849 ( 2.294 1.325 -0.536) 2.703 4.262 ( -1.628 -0.940 -2.145) 2.852 ======================= Grid point 14 (8/231) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( -0.000 15.205 12.935) 19.963 0.419 ( -0.000 19.974 4.570) 20.490 0.628 ( -0.000 30.475 4.034) 30.741 2.490 ( 0.000 -5.593 -9.808) 11.291 2.681 ( -0.000 -1.068 6.604) 6.690 2.772 ( 0.000 4.234 -7.742) 8.824 2.849 ( -0.000 4.316 7.999) 9.089 3.197 ( 0.000 -0.387 -1.582) 1.629 3.302 ( 0.000 1.110 -4.936) 5.059 3.636 ( 0.000 1.037 -4.980) 5.087 4.332 ( 0.000 -6.454 -0.701) 6.492 4.777 ( -0.000 -1.596 1.518) 2.203 ======================= Grid point 15 (9/231) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 0.327 14.873 8.402) 17.085 0.707 ( 5.244 21.071 -3.611) 22.012 1.114 ( 17.650 21.881 6.232) 28.795 2.429 ( 2.468 -4.894 -9.166) 10.680 2.613 ( -6.633 -0.721 8.441) 10.759 2.782 ( 1.017 2.863 -10.358) 10.795 2.989 ( 5.330 2.000 10.221) 11.699 3.203 ( 1.512 -1.420 -0.049) 2.075 3.319 ( 1.790 3.709 -5.203) 6.636 3.649 ( 1.598 -0.371 -0.776) 1.814 4.218 ( -4.628 -9.215 1.178) 10.379 4.706 ( -5.483 -1.697 -2.528) 6.271 ======================= Grid point 16 (10/231) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 9.561 11.358 1.662) 14.939 0.974 ( 5.563 17.875 -5.941) 19.641 1.567 ( 12.741 14.002 -2.213) 19.060 2.456 ( 7.164 0.122 -1.040) 7.240 2.524 ( -5.981 -1.250 9.032) 10.905 2.808 ( 3.845 0.946 -9.875) 10.639 3.077 ( -0.103 -0.010 10.843) 10.844 3.210 ( 1.599 -3.160 1.298) 3.771 3.407 ( 4.495 5.398 -3.948) 8.058 3.667 ( 0.001 0.487 1.241) 1.333 4.016 ( -8.947 -8.428 1.158) 12.345 4.565 ( -6.026 -3.464 -7.091) 9.930 ======================= Grid point 17 (11/231) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 11.639 8.032 -3.149) 14.487 1.197 ( 5.624 12.992 -6.305) 15.497 1.795 ( 5.839 7.752 -7.188) 12.077 2.450 ( -4.735 -0.922 8.358) 9.650 2.673 ( 12.116 4.645 6.752) 14.628 2.872 ( 5.735 1.575 -6.932) 9.133 3.071 ( -4.132 0.446 10.537) 11.327 3.195 ( 1.324 -6.555 1.469) 6.847 3.520 ( 4.222 4.062 -3.361) 6.754 3.628 ( -8.296 1.431 2.736) 8.852 3.809 ( -6.044 -4.260 -1.885) 7.631 4.411 ( -3.592 -5.175 -8.924) 10.923 ======================= Grid point 18 (12/231) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 7.838 4.153 -6.107) 10.769 1.401 ( 7.660 9.845 -3.728) 13.019 1.938 ( 5.647 6.153 -1.995) 8.586 2.404 ( -3.488 1.083 6.245) 7.235 2.834 ( 2.066 -3.129 2.493) 4.503 3.014 ( 3.932 6.362 -1.760) 7.684 3.043 ( -1.940 -0.400 7.181) 7.449 3.142 ( 2.186 -5.877 3.045) 6.970 3.465 ( -12.346 5.071 2.360) 13.554 3.582 ( 0.828 0.173 -3.607) 3.705 3.742 ( 1.208 -0.065 -3.747) 3.937 4.301 ( -0.565 -5.410 -6.619) 8.567 ======================= Grid point 19 (13/231) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 4.818 2.206 -3.961) 6.615 1.591 ( 5.648 6.641 -2.804) 9.158 2.079 ( 5.386 1.614 3.254) 6.496 2.397 ( -2.819 5.786 1.787) 6.680 2.748 ( -5.525 -5.565 1.515) 7.986 2.936 ( -6.170 -3.204 3.463) 7.767 3.090 ( 2.069 5.605 -5.940) 8.425 3.229 ( 2.361 0.437 3.939) 4.613 3.366 ( -6.228 4.450 3.100) 8.258 3.566 ( 0.659 -0.548 -2.730) 2.862 3.795 ( 4.173 0.639 -1.811) 4.593 4.238 ( 0.507 -4.599 -2.988) 5.508 ======================= Grid point 20 (14/231) ======================= q-point: (-0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 1.117 -0.107 -1.413) 1.805 1.677 ( -0.205 2.119 -0.755) 2.259 2.124 ( 0.285 -4.372 -0.347) 4.395 2.414 ( -4.655 8.561 -1.415) 9.847 2.661 ( 1.066 -1.729 1.641) 2.611 2.855 ( -2.589 2.007 1.227) 3.498 3.157 ( -1.182 7.686 -2.609) 8.202 3.227 ( -0.219 -3.053 1.590) 3.449 3.336 ( -2.644 2.326 0.169) 3.525 3.579 ( 0.875 -0.220 0.843) 1.235 3.839 ( 1.426 -1.900 -0.799) 2.507 4.221 ( 2.644 -2.905 0.912) 4.033 ======================= Grid point 21 (15/231) ======================= q-point: (-0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( -2.128 -2.550 2.264) 4.019 1.615 ( -7.183 -2.336 2.182) 7.862 2.042 ( -2.030 -5.065 -4.288) 6.940 2.388 ( -6.657 7.413 -0.589) 9.981 2.721 ( 3.821 2.666 -3.594) 5.884 2.918 ( 6.594 1.604 -0.521) 6.806 3.146 ( -5.368 2.313 5.540) 8.053 3.189 ( -3.201 -3.158 -4.341) 6.250 3.335 ( -0.782 7.398 -3.317) 8.145 3.596 ( 1.123 -0.370 3.424) 3.622 3.806 ( -1.480 -2.955 0.644) 3.367 4.273 ( 5.111 -2.293 4.302) 7.063 ======================= Grid point 22 (16/231) ======================= q-point: (-0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -6.259 -5.867 7.060) 11.111 1.434 ( -10.639 -2.906 3.113) 11.460 1.953 ( -3.866 -1.949 1.084) 4.463 2.358 ( -2.988 5.486 -3.293) 7.062 2.778 ( 1.244 0.070 -8.311) 8.404 2.973 ( -5.682 -0.489 -7.185) 9.173 3.033 ( -3.803 -1.899 1.567) 4.530 3.137 ( 4.594 -4.327 1.868) 6.582 3.440 ( 2.068 13.163 -2.895) 13.636 3.612 ( -1.135 -0.843 2.749) 3.091 3.773 ( 0.256 -1.144 2.759) 2.998 4.366 ( 6.418 -2.136 6.779) 9.576 ======================= Grid point 23 (17/231) ======================= q-point: (-0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -13.286 -9.512 5.904) 17.374 1.253 ( -12.489 0.482 5.282) 13.568 1.859 ( -8.867 -1.492 6.025) 10.824 2.378 ( 1.173 4.682 -6.628) 8.199 2.611 ( -8.882 -6.662 -5.567) 12.421 2.912 ( 0.506 -0.500 -3.297) 3.373 2.991 ( -2.062 1.610 -1.669) 3.103 3.182 ( 4.234 -3.890 -1.252) 5.884 3.546 ( -5.289 -1.694 1.943) 5.883 3.601 ( 2.883 8.721 -2.816) 9.607 3.826 ( 5.568 1.878 1.729) 6.125 4.489 ( 7.097 -0.776 7.261) 10.183 ======================= Grid point 24 (18/231) ======================= q-point: (-0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( -14.924 -7.735 3.548) 17.180 1.027 ( -17.574 1.780 4.776) 18.298 1.575 ( -22.713 -4.681 -0.196) 23.191 2.439 ( 3.301 4.774 -8.585) 10.363 2.488 ( 0.818 -4.304 5.533) 7.058 2.894 ( -1.481 -1.520 6.581) 6.915 2.971 ( -1.055 1.091 -9.554) 9.674 3.197 ( 1.682 -1.767 -1.438) 2.832 3.434 ( -6.283 -1.243 1.483) 6.574 3.654 ( -0.448 1.720 -1.551) 2.359 4.010 ( 11.126 3.368 -0.282) 11.628 4.621 ( 6.134 0.387 4.619) 7.688 ======================= Grid point 25 (19/231) ======================= q-point: (-0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( -14.436 -0.000 0.000) 14.436 0.728 ( -20.439 -0.000 0.000) 20.439 1.081 ( -30.223 -0.000 0.000) 30.223 2.507 ( 3.393 0.000 -0.000) 3.393 2.537 ( 4.826 0.000 -0.000) 4.826 2.878 ( -2.877 -0.000 0.000) 2.877 2.895 ( -4.800 -0.000 0.000) 4.800 3.203 ( 0.475 0.000 -0.000) 0.475 3.345 ( -3.420 -0.000 0.000) 3.420 3.652 ( 0.095 0.000 -0.000) 0.095 4.213 ( 10.366 0.000 -0.000) 10.366 4.718 ( 4.010 0.000 -0.000) 4.010 ======================= Grid point 28 (20/231) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -0.000 15.917 10.316) 18.968 0.825 ( -0.000 18.779 4.182) 19.239 1.220 ( -0.000 28.148 1.964) 28.216 2.321 ( 0.000 -5.147 -9.096) 10.451 2.689 ( -0.000 -2.000 1.718) 2.637 2.773 ( 0.000 -0.606 -2.744) 2.810 2.972 ( -0.000 3.508 5.991) 6.943 3.178 ( 0.000 -0.038 -2.180) 2.180 3.334 ( 0.000 5.949 -5.304) 7.971 3.616 ( 0.000 -1.115 -1.568) 1.924 4.154 ( 0.000 -11.500 1.486) 11.595 4.743 ( 0.000 -2.573 0.192) 2.580 ======================= Grid point 29 (21/231) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( -4.324 17.497 9.773) 20.502 1.059 ( 3.218 16.095 -1.453) 16.478 1.555 ( 7.119 20.956 -1.910) 22.214 2.312 ( 7.123 -2.056 -4.185) 8.513 2.634 ( -4.525 -2.345 6.101) 7.949 2.734 ( 0.463 -1.363 -7.216) 7.358 3.068 ( 3.897 0.309 6.181) 7.314 3.177 ( 0.240 -0.362 0.030) 0.435 3.401 ( 1.962 7.344 -4.481) 8.824 3.628 ( 3.304 -1.550 -1.117) 3.817 4.019 ( -3.092 -11.154 1.166) 11.634 4.648 ( -7.300 -2.940 -1.890) 8.093 ======================= Grid point 30 (22/231) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 0.118 16.040 6.274) 17.224 1.226 ( 2.906 10.860 -4.713) 12.190 1.784 ( 3.796 12.002 -7.090) 14.447 2.500 ( 12.216 1.175 1.597) 12.376 2.551 ( -3.975 -0.911 6.914) 8.027 2.766 ( 6.173 2.129 -5.106) 8.289 3.099 ( 0.473 -4.443 2.352) 5.049 3.182 ( -1.136 0.978 5.908) 6.096 3.497 ( 2.737 5.817 -3.591) 7.364 3.674 ( 3.019 -0.652 -0.292) 3.103 3.855 ( -5.114 -7.900 -0.251) 9.414 4.453 ( -9.712 -3.994 -4.832) 11.559 ======================= Grid point 31 (23/231) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 1.547 9.731 0.231) 9.856 1.382 ( 5.506 10.324 -1.341) 11.777 1.922 ( 3.625 7.553 -2.071) 8.630 2.486 ( -3.080 1.037 3.907) 5.082 2.699 ( 9.875 -1.982 -5.636) 11.541 2.952 ( 7.164 4.685 1.658) 8.719 3.040 ( 0.649 -5.130 2.705) 5.836 3.190 ( -3.241 3.860 8.315) 9.723 3.559 ( 0.939 1.272 -3.711) 4.033 3.675 ( -4.893 0.700 1.784) 5.256 3.728 ( -1.762 -1.317 -3.298) 3.964 4.252 ( -5.189 -5.920 -5.696) 9.716 ======================= Grid point 32 (24/231) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 2.584 5.786 -1.073) 6.427 1.578 ( 5.001 9.861 0.526) 11.070 2.036 ( 3.785 1.986 4.540) 6.236 2.492 ( -1.335 6.637 -1.313) 6.896 2.755 ( -0.938 -4.731 -2.811) 5.583 2.917 ( 3.774 -5.880 -3.918) 8.010 3.153 ( -2.270 6.766 4.355) 8.361 3.225 ( 1.359 3.652 5.561) 6.790 3.534 ( 0.514 -1.829 -3.708) 4.166 3.572 ( -9.767 3.772 2.005) 10.661 3.736 ( 2.335 1.366 -2.443) 3.644 4.148 ( 1.336 -6.737 -3.178) 7.568 ======================= Grid point 33 (25/231) ======================= q-point: ( 0.54 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 1.226 3.023 -1.213) 3.480 1.709 ( 0.642 5.912 0.635) 5.980 2.098 ( 0.630 -2.029 4.114) 4.630 2.537 ( -1.530 7.857 -5.569) 9.751 2.635 ( -1.860 -3.561 -0.332) 4.032 2.965 ( -0.610 3.031 2.282) 3.843 3.138 ( -0.661 0.366 -2.237) 2.361 3.285 ( 0.147 5.001 0.428) 5.022 3.452 ( -8.411 2.387 2.556) 9.109 3.555 ( 2.077 0.091 0.177) 2.086 3.781 ( 2.486 -0.704 -1.446) 2.961 4.126 ( 3.595 -5.676 -0.109) 6.719 ======================= Grid point 34 (26/231) ======================= q-point: (-0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -1.437 -0.322 -0.875) 1.713 1.714 ( -4.765 1.480 1.415) 5.186 2.023 ( -3.759 -4.504 -3.139) 6.654 2.574 ( -2.922 9.488 -4.023) 10.712 2.655 ( 4.190 -0.538 3.013) 5.189 2.928 ( -5.268 3.467 -0.153) 6.308 3.164 ( 1.965 -1.601 -0.649) 2.616 3.306 ( -6.560 3.355 2.843) 7.897 3.399 ( 0.343 6.832 -2.682) 7.348 3.578 ( 1.117 -0.981 2.357) 2.787 3.784 ( 0.341 -2.167 -1.070) 2.441 4.155 ( 5.473 -5.231 2.596) 8.004 ======================= Grid point 35 (27/231) ======================= q-point: (-0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -2.656 -2.278 1.924) 3.993 1.583 ( -10.185 -1.918 1.378) 10.455 1.946 ( 0.094 -1.995 -3.781) 4.276 2.543 ( -9.014 7.225 2.505) 11.821 2.740 ( 2.642 1.782 -4.249) 5.311 2.923 ( 4.291 -1.179 -1.638) 4.742 3.110 ( -6.807 -0.065 -4.387) 8.099 3.181 ( -8.064 -2.350 5.098) 9.825 3.518 ( 2.345 10.906 -3.617) 11.727 3.607 ( 1.899 -0.725 3.412) 3.972 3.764 ( -0.194 -1.134 0.415) 1.223 4.224 ( 7.686 -5.181 4.141) 10.152 ======================= Grid point 36 (28/231) ======================= q-point: (-0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( -10.388 -3.232 3.261) 11.357 1.412 ( -7.439 -0.764 0.800) 7.521 1.938 ( -0.165 -0.254 0.113) 0.323 2.472 ( -6.707 5.500 1.896) 8.878 2.682 ( -7.422 -4.165 -5.346) 10.050 2.948 ( -6.849 1.355 -4.387) 8.245 3.003 ( 4.233 -0.999 -0.826) 4.427 3.094 ( -0.964 -1.845 2.973) 3.629 3.606 ( -1.981 -0.032 0.504) 2.044 3.641 ( 1.753 6.487 -1.396) 6.863 3.772 ( 1.976 -0.308 1.112) 2.289 4.345 ( 9.618 -2.486 3.553) 10.551 ======================= Grid point 37 (29/231) ======================= q-point: (-0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( -15.612 -0.000 0.000) 15.612 1.277 ( -10.489 -0.000 0.000) 10.489 1.866 ( -11.182 -0.000 0.000) 11.182 2.445 ( -1.120 -0.000 0.000) 1.120 2.486 ( -6.363 -0.000 0.000) 6.363 2.897 ( -0.492 -0.000 0.000) 0.492 2.999 ( -2.081 -0.000 0.000) 2.081 3.137 ( 4.067 0.000 -0.000) 4.067 3.535 ( -5.670 -0.000 0.000) 5.670 3.678 ( -0.854 -0.000 0.000) 0.854 3.858 ( 8.101 0.000 -0.000) 8.101 4.501 ( 8.845 0.000 -0.000) 8.845 ======================= Grid point 42 (30/231) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -0.000 14.868 5.240) 15.764 1.179 ( -0.000 14.770 2.467) 14.975 1.714 ( -0.000 21.554 -2.195) 21.665 2.198 ( 0.000 -2.265 -4.936) 5.430 2.634 ( 0.000 -0.370 -4.383) 4.398 2.722 ( -0.000 -6.459 6.959) 9.495 3.046 ( -0.000 1.512 0.587) 1.622 3.185 ( -0.000 1.692 0.498) 1.764 3.448 ( 0.000 8.129 -4.107) 9.108 3.558 ( 0.000 -4.923 -0.592) 4.958 3.945 ( 0.000 -9.503 0.917) 9.547 4.679 ( 0.000 -3.764 -1.009) 3.896 ======================= Grid point 43 (31/231) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -1.549 15.903 6.358) 17.197 1.280 ( -1.313 7.765 -3.636) 8.674 1.862 ( -0.776 12.727 -5.340) 13.823 2.290 ( 11.131 0.313 -2.444) 11.400 2.626 ( -4.031 -3.850 6.878) 8.853 2.691 ( 4.706 4.119 -0.698) 6.292 3.060 ( 0.299 -2.063 -1.364) 2.491 3.217 ( 0.754 2.488 4.042) 4.806 3.516 ( 1.182 4.256 -2.918) 5.294 3.551 ( 5.395 -4.230 -0.905) 6.916 3.847 ( -2.671 -5.786 -0.597) 6.400 4.568 ( -7.704 -3.902 -2.128) 8.894 ======================= Grid point 44 (32/231) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -1.918 4.740 -1.886) 5.450 1.434 ( 2.352 14.832 4.468) 15.668 1.944 ( 1.131 5.951 -0.725) 6.101 2.456 ( 11.465 -2.427 -7.685) 14.014 2.554 ( -2.545 0.122 1.884) 3.169 2.902 ( 7.296 8.357 4.440) 11.949 3.004 ( -0.874 -3.792 0.620) 3.940 3.274 ( 0.461 3.618 5.479) 6.582 3.543 ( 1.770 -2.257 -2.626) 3.889 3.627 ( 5.540 -0.994 -0.560) 5.656 3.749 ( -3.327 -1.911 -2.576) 4.621 4.354 ( -11.560 -3.544 -3.017) 12.462 ======================= Grid point 45 (33/231) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 1.202 5.071 1.301) 5.371 1.633 ( 2.573 13.625 4.616) 14.614 2.007 ( 2.562 -0.306 4.625) 5.296 2.558 ( 2.020 2.970 -4.225) 5.545 2.607 ( 9.098 1.242 -7.110) 11.613 2.845 ( -4.345 -7.058 -2.174) 8.569 3.172 ( 6.288 6.793 5.568) 10.803 3.335 ( -1.579 5.679 6.229) 8.576 3.494 ( -1.085 -4.387 -4.046) 6.065 3.673 ( -0.484 -0.413 0.751) 0.984 3.724 ( 2.340 0.541 -2.769) 3.666 4.130 ( -8.593 -3.640 -2.468) 9.653 ======================= Grid point 46 (34/231) ======================= q-point: ( 0.54 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 0.193 4.809 2.276) 5.324 1.784 ( -0.355 9.579 3.461) 10.191 2.066 ( 3.289 -1.656 5.896) 6.951 2.589 ( -3.758 -1.302 -4.268) 5.834 2.647 ( 1.485 1.101 -5.320) 5.632 2.843 ( 10.294 2.422 -4.735) 11.586 3.254 ( -5.423 -2.724 0.162) 6.071 3.321 ( -1.283 6.995 4.413) 8.369 3.513 ( 3.779 1.310 0.169) 4.003 3.610 ( -6.409 -1.264 1.820) 6.781 3.762 ( 0.827 2.566 -2.150) 3.449 4.016 ( 0.685 -5.323 -0.528) 5.393 ======================= Grid point 47 (35/231) ======================= q-point: (-0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -2.974 2.149 0.744) 3.744 1.823 ( -4.105 4.843 2.535) 6.836 2.051 ( -4.250 -3.933 -0.635) 5.825 2.536 ( 4.348 -1.144 -0.551) 4.530 2.702 ( -0.038 6.428 -4.006) 7.574 3.057 ( 10.324 4.941 -1.679) 11.567 3.092 ( -9.137 -2.392 0.598) 9.464 3.394 ( 0.210 2.868 0.946) 3.027 3.479 ( -6.055 0.221 1.742) 6.304 3.565 ( 0.563 -0.063 1.209) 1.335 3.782 ( -0.858 2.982 -1.914) 3.646 4.014 ( 4.895 -6.444 1.378) 8.209 ======================= Grid point 48 (36/231) ======================= q-point: (-0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( -3.901 -0.138 -0.161) 3.907 1.749 ( -9.388 0.897 1.508) 9.551 1.932 ( -2.464 -2.278 -2.432) 4.144 2.655 ( 7.209 0.206 0.475) 7.227 2.731 ( -2.667 6.716 -1.458) 7.372 2.921 ( -7.354 -3.378 -0.208) 8.095 3.201 ( -1.123 5.554 -1.358) 5.827 3.300 ( -6.587 -4.554 3.161) 8.609 3.518 ( 3.830 4.413 -3.043) 6.588 3.574 ( 1.936 -1.001 2.578) 3.376 3.784 ( -1.734 2.785 -0.958) 3.418 4.057 ( 6.729 -5.280 1.845) 8.750 ======================= Grid point 49 (37/231) ======================= q-point: (-0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -3.114 -0.000 0.000) 3.114 1.567 ( -11.397 -0.000 0.000) 11.397 1.916 ( 1.188 0.000 -0.000) 1.188 2.646 ( -8.117 -0.000 0.000) 8.117 2.740 ( -2.789 -0.000 0.000) 2.789 2.880 ( 6.618 0.000 -0.000) 6.618 3.118 ( -11.283 -0.000 0.000) 11.283 3.159 ( -5.535 -0.000 0.000) 5.535 3.603 ( 2.816 0.000 -0.000) 2.816 3.626 ( 3.148 0.000 -0.000) 3.148 3.771 ( -1.105 -0.000 0.000) 1.105 4.169 ( 9.434 0.000 -0.000) 9.434 ======================= Grid point 56 (38/231) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 0.000 9.192 -2.523) 9.532 1.383 ( 0.000 5.003 -2.896) 5.781 1.964 ( 0.000 6.365 -4.945) 8.060 2.206 ( -0.000 4.345 3.302) 5.458 2.622 ( -0.000 -6.367 5.193) 8.216 2.727 ( -0.000 11.083 3.254) 11.550 3.040 ( 0.000 -0.555 -4.198) 4.235 3.243 ( -0.000 2.734 2.663) 3.817 3.402 ( 0.000 -10.574 1.588) 10.692 3.574 ( 0.000 6.584 -2.860) 7.179 3.825 ( 0.000 -3.110 -1.630) 3.511 4.587 ( 0.000 -4.607 -2.043) 5.039 ======================= Grid point 57 (39/231) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -2.772 0.243 -5.618) 6.269 1.514 ( 6.149 8.139 -0.834) 10.234 1.977 ( -0.372 0.370 -0.041) 0.526 2.302 ( 3.133 3.650 1.239) 4.968 2.592 ( -0.378 0.967 1.476) 1.804 2.912 ( 4.654 12.288 5.086) 14.089 2.994 ( -1.736 -2.508 -2.570) 3.988 3.290 ( 1.545 1.622 1.978) 2.988 3.370 ( 7.022 -8.990 1.733) 11.538 3.622 ( -0.044 4.491 -2.166) 4.986 3.774 ( -2.368 -1.635 -2.772) 3.996 4.474 ( -6.999 -4.164 -2.323) 8.469 ======================= Grid point 58 (40/231) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 3.095 1.181 -0.737) 3.394 1.716 ( 6.939 9.418 2.307) 11.924 1.972 ( 1.204 -3.186 3.353) 4.779 2.376 ( 4.748 0.105 -3.461) 5.876 2.649 ( 0.562 8.774 -1.476) 8.915 2.860 ( -4.852 -5.255 -3.052) 7.777 3.158 ( 5.431 7.720 6.208) 11.298 3.333 ( 5.120 -2.002 -1.737) 5.765 3.443 ( 4.642 -1.695 3.673) 6.157 3.639 ( 0.273 0.527 -2.028) 2.113 3.714 ( -2.026 -0.319 -2.344) 3.114 4.280 ( -10.703 -2.486 -1.959) 11.162 ======================= Grid point 59 (41/231) ======================= q-point: ( 0.54 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 4.169 2.770 2.310) 5.513 1.912 ( 1.468 10.623 4.286) 11.549 1.995 ( 4.404 -2.816 5.475) 7.570 2.470 ( 9.985 -1.976 -6.368) 12.007 2.632 ( -6.395 -5.375 -2.975) 8.868 2.819 ( 1.336 9.921 -3.846) 10.724 3.226 ( 1.271 -5.379 0.490) 5.548 3.450 ( 5.291 3.095 1.447) 6.298 3.467 ( -2.880 4.507 3.114) 6.189 3.663 ( -1.169 -1.439 1.313) 2.271 3.687 ( 4.895 -2.198 -3.134) 6.214 4.081 ( -9.778 -0.661 -0.960) 9.847 ======================= Grid point 60 (42/231) ======================= q-point: ( 0.62 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( -0.449 1.685 1.524) 2.316 1.963 ( -3.927 5.582 3.292) 7.578 2.063 ( -0.400 -1.277 1.623) 2.104 2.480 ( -1.304 -3.559 -2.038) 4.303 2.635 ( 11.163 -0.370 -3.433) 11.685 2.956 ( 4.971 8.580 -2.982) 10.355 3.156 ( -2.138 -6.193 0.291) 6.558 3.456 ( -3.247 3.863 2.172) 5.494 3.550 ( 1.537 1.010 0.659) 1.954 3.575 ( -5.286 -2.022 0.989) 5.745 3.784 ( 6.713 0.697 -1.745) 6.971 3.946 ( -5.007 -1.757 0.470) 5.327 ======================= Grid point 61 (43/231) ======================= q-point: (-0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -4.614 -0.000 0.000) 4.614 1.914 ( -7.849 -0.000 0.000) 7.849 1.970 ( -4.589 -0.000 0.000) 4.589 2.528 ( 7.004 0.000 -0.000) 7.004 2.756 ( 2.997 0.000 -0.000) 2.997 3.043 ( -7.219 -0.000 0.000) 7.219 3.140 ( 10.646 0.000 -0.000) 10.646 3.383 ( -7.073 -0.000 0.000) 7.073 3.536 ( 0.815 0.000 -0.000) 0.815 3.540 ( -1.944 -0.000 0.000) 1.944 3.852 ( -3.917 -0.000 0.000) 3.917 3.915 ( 7.027 0.000 -0.000) 7.027 ======================= Grid point 70 (44/231) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 0.000 -5.149 -7.384) 9.002 1.437 ( 0.000 2.958 -5.784) 6.497 1.954 ( -0.000 -4.654 0.922) 4.745 2.393 ( -0.000 9.626 8.724) 12.992 2.612 ( -0.000 4.486 0.015) 4.486 2.976 ( 0.000 -2.839 -6.234) 6.850 3.023 ( -0.000 14.004 5.210) 14.942 3.202 ( -0.000 -11.063 3.436) 11.584 3.308 ( -0.000 2.175 1.988) 2.947 3.657 ( 0.000 3.104 -1.704) 3.541 3.770 ( 0.000 -1.344 -3.410) 3.666 4.483 ( 0.000 -4.388 -2.195) 4.906 ======================= Grid point 71 (45/231) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 1.862 -2.843 -3.203) 4.670 1.562 ( 12.160 0.531 -4.668) 13.036 1.916 ( 1.205 -4.959 1.504) 5.320 2.458 ( -5.167 8.498 6.578) 11.924 2.710 ( 2.459 8.997 -0.168) 9.328 2.875 ( -4.042 -4.765 -5.067) 8.044 3.154 ( 4.651 -10.167 0.304) 11.185 3.199 ( 3.721 10.356 4.780) 11.998 3.373 ( 4.538 1.858 2.428) 5.472 3.658 ( -1.422 0.209 -2.128) 2.568 3.736 ( -1.450 -0.296 -2.404) 2.823 4.388 ( -5.777 -3.017 -1.682) 6.731 ======================= Grid point 72 (46/231) ======================= q-point: ( 0.54 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 7.229 0.317 0.656) 7.266 1.803 ( 16.191 0.818 -0.692) 16.227 1.922 ( 3.201 -2.137 0.571) 3.891 2.456 ( -5.093 6.360 3.327) 8.801 2.676 ( -6.549 -6.095 -2.815) 9.379 2.888 ( 2.093 10.737 -2.095) 11.138 3.120 ( 2.841 -9.645 0.012) 10.055 3.377 ( 7.197 4.548 2.251) 8.806 3.487 ( 5.694 1.337 1.931) 6.159 3.608 ( -2.219 -1.352 -2.331) 3.490 3.704 ( -2.108 -0.081 -0.357) 2.140 4.237 ( -9.030 -0.923 -0.793) 9.112 ======================= Grid point 73 (47/231) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 5.053 0.000 -0.000) 5.053 1.975 ( 3.584 0.000 -0.000) 3.584 2.051 ( 8.409 0.000 -0.000) 8.409 2.457 ( 3.536 0.000 -0.000) 3.536 2.516 ( -6.082 -0.000 0.000) 6.082 2.976 ( 0.376 0.000 -0.000) 0.376 3.102 ( 2.466 0.000 -0.000) 2.466 3.509 ( 4.481 0.000 -0.000) 4.481 3.542 ( -3.512 -0.000 0.000) 3.512 3.628 ( 9.252 0.000 -0.000) 9.252 3.650 ( -4.165 -0.000 0.000) 4.165 4.075 ( -9.257 -0.000 0.000) 9.257 ======================= Grid point 85 (48/231) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 0.000 -4.137 -3.552) 5.453 1.438 ( 0.000 0.563 -2.540) 2.602 1.865 ( -0.000 -3.464 0.892) 3.577 2.638 ( -0.000 9.021 8.898) 12.671 2.756 ( -0.000 8.745 -1.517) 8.876 2.847 ( 0.000 -5.937 -7.655) 9.688 3.005 ( -0.000 -9.265 1.994) 9.477 3.287 ( -0.000 7.224 4.203) 8.358 3.347 ( -0.000 0.826 0.699) 1.082 3.659 ( 0.000 -1.176 -2.140) 2.442 3.740 ( 0.000 0.045 -1.355) 1.356 4.406 ( 0.000 -1.970 -0.980) 2.200 ======================= Grid point 86 (49/231) ======================= q-point: (-0.46 -0.54 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 5.874 0.000 -0.000) 5.874 1.544 ( 12.093 0.000 -0.000) 12.093 1.865 ( 1.923 0.000 -0.000) 1.923 2.629 ( -7.568 -0.000 0.000) 7.568 2.727 ( -4.808 -0.000 0.000) 4.808 2.899 ( 5.884 0.000 -0.000) 5.884 2.986 ( 3.398 0.000 -0.000) 3.398 3.327 ( 1.796 0.000 -0.000) 1.796 3.408 ( 4.656 0.000 -0.000) 4.656 3.634 ( -1.560 -0.000 0.000) 1.560 3.730 ( -1.022 -0.000 0.000) 1.022 4.351 ( -5.140 -0.000 0.000) 5.140 ======================= Grid point 187 (50/231) ======================= q-point: ( 0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.184 ( -0.000 -0.000 19.238) 19.238 0.184 ( -0.000 -0.000 19.238) 19.238 0.272 ( -0.000 -0.000 28.543) 28.543 2.562 ( 0.000 0.000 -8.890) 8.890 2.562 ( 0.000 0.000 -8.890) 8.890 2.787 ( -0.000 -0.000 7.017) 7.017 2.787 ( -0.000 -0.000 7.017) 7.017 3.207 ( -0.000 -0.000 0.038) 0.038 3.207 ( 0.000 -0.000 0.038) 0.038 3.285 ( 0.000 0.000 -5.995) 5.995 4.327 ( -0.000 -0.000 3.672) 3.672 4.842 ( 0.000 0.000 -0.898) 0.898 ======================= Grid point 188 (51/231) ======================= q-point: ( 0.15 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 9.192 5.307 6.603) 12.500 0.352 ( 11.210 6.472 7.027) 14.728 0.800 ( 24.211 13.978 14.478) 31.483 2.474 ( -2.227 -1.286 -11.362) 11.650 2.613 ( 1.461 0.843 -2.900) 3.355 2.728 ( -1.921 -1.109 1.200) 2.522 2.968 ( 6.497 3.751 9.502) 12.106 3.227 ( 0.811 0.468 1.423) 1.704 3.256 ( 1.347 0.778 -8.665) 8.803 3.615 ( 6.409 3.700 -7.544) 10.568 4.342 ( -4.037 -2.331 0.881) 4.744 4.725 ( -5.354 -3.091 -2.304) 6.598 ======================= Grid point 189 (52/231) ======================= q-point: ( 0.23 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 13.413 7.744 -0.415) 15.494 0.644 ( 13.263 7.658 -1.670) 15.406 1.325 ( 18.942 10.936 3.525) 22.155 2.440 ( 2.496 1.441 -4.884) 5.671 2.584 ( -4.080 -2.355 7.837) 9.144 2.741 ( 3.669 2.118 -8.930) 9.884 3.102 ( 1.889 1.091 9.056) 9.315 3.250 ( 0.699 0.403 2.120) 2.268 3.306 ( 5.491 3.171 -5.493) 8.389 3.669 ( 0.675 0.390 0.654) 1.018 4.172 ( -10.914 -6.301 2.602) 12.868 4.591 ( -5.157 -2.977 -8.550) 10.419 ======================= Grid point 190 (53/231) ======================= q-point: ( 0.31 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 14.727 8.503 -3.342) 17.331 0.913 ( 11.498 6.638 -6.197) 14.652 1.640 ( 10.154 5.862 -6.652) 13.480 2.513 ( -4.354 -2.514 9.274) 10.549 2.591 ( 10.407 6.009 6.561) 13.691 2.808 ( 4.729 2.730 -9.325) 10.806 3.117 ( -2.490 -1.437 8.789) 9.247 3.270 ( 0.503 0.290 2.222) 2.296 3.432 ( 6.063 3.501 -3.356) 7.764 3.651 ( -3.973 -2.294 3.155) 5.567 3.909 ( -11.452 -6.612 0.020) 13.223 4.450 ( -4.372 -2.524 -10.840) 11.958 ======================= Grid point 191 (54/231) ======================= q-point: ( 0.38 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 8.542 4.932 -8.050) 12.732 1.179 ( 13.822 7.980 -5.009) 16.728 1.810 ( 8.201 4.735 -5.061) 10.737 2.452 ( -3.760 -2.171 9.557) 10.497 2.865 ( 8.726 5.038 8.644) 13.276 2.889 ( 4.936 2.850 -8.315) 10.081 3.069 ( -3.348 -1.933 10.764) 11.438 3.285 ( 0.154 0.089 2.119) 2.126 3.442 ( -12.594 -7.271 0.843) 14.566 3.545 ( 3.311 1.912 -2.539) 4.590 3.744 ( -2.776 -1.603 -4.122) 5.222 4.343 ( -2.385 -1.377 -8.363) 8.805 ======================= Grid point 192 (55/231) ======================= q-point: ( 0.46 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 6.371 3.678 -6.349) 9.717 1.441 ( 10.697 6.176 -5.745) 13.623 1.996 ( 8.830 5.098 -1.066) 10.252 2.401 ( -3.504 -2.023 8.971) 9.841 2.867 ( -7.689 -4.439 5.760) 10.583 2.974 ( 4.583 2.646 -6.683) 8.524 3.045 ( -7.464 -4.309 2.205) 8.896 3.265 ( 0.751 0.434 5.736) 5.801 3.289 ( -0.422 -0.244 2.108) 2.163 3.563 ( -0.170 -0.098 -3.618) 3.623 3.753 ( 4.059 2.344 -3.666) 5.951 4.282 ( -1.523 -0.879 -4.078) 4.441 ======================= Grid point 193 (56/231) ======================= q-point: ( 0.54 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 3.573 2.063 -3.934) 5.701 1.609 ( 5.611 3.239 -4.841) 8.088 2.152 ( 3.984 2.300 -2.762) 5.365 2.347 ( -3.476 -2.007 6.516) 7.653 2.710 ( -4.547 -2.625 1.681) 5.513 2.879 ( -5.647 -3.260 2.731) 7.069 3.046 ( 3.282 1.895 -4.262) 5.703 3.279 ( -0.938 -0.542 1.972) 2.250 3.303 ( -0.324 -0.187 1.375) 1.425 3.574 ( 1.447 0.835 0.047) 1.671 3.836 ( 3.003 1.734 -2.097) 4.053 4.252 ( -0.154 -0.089 -0.075) 0.192 ======================= Grid point 194 (57/231) ======================= q-point: (-0.38 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 0.014 0.008 -0.837) 0.838 1.650 ( -1.394 -0.805 -1.281) 2.057 2.128 ( -3.552 -2.051 -5.648) 6.980 2.292 ( -2.262 -1.306 1.374) 2.951 2.686 ( -0.139 -0.080 0.986) 0.999 2.881 ( 6.026 3.479 1.779) 7.182 3.085 ( 0.693 0.400 -0.695) 1.060 3.258 ( -3.665 -2.116 -2.912) 5.138 3.264 ( -0.748 -0.432 0.784) 1.167 3.605 ( 0.905 0.523 2.841) 3.027 3.847 ( -1.358 -0.784 -0.872) 1.794 4.290 ( 2.941 1.698 3.566) 4.924 ======================= Grid point 195 (58/231) ======================= q-point: (-0.31 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( -2.384 -1.376 4.607) 5.366 1.535 ( -8.901 -5.139 3.257) 10.781 2.017 ( -4.863 -2.808 0.226) 5.620 2.266 ( 0.452 0.261 -4.379) 4.410 2.709 ( 3.315 1.914 -7.853) 8.737 3.011 ( -3.306 -1.908 -2.496) 4.560 3.072 ( -2.029 -1.171 3.137) 3.915 3.178 ( 5.083 2.935 -2.775) 6.492 3.252 ( -0.295 -0.170 -1.212) 1.259 3.631 ( 0.016 0.009 3.023) 3.023 3.805 ( -1.702 -0.983 1.668) 2.578 4.387 ( 4.056 2.342 6.024) 7.630 ======================= Grid point 196 (59/231) ======================= q-point: (-0.23 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -7.738 -4.467 8.355) 12.233 1.290 ( -13.803 -7.969 5.842) 16.975 1.926 ( -4.982 -2.877 6.284) 8.520 2.284 ( 2.734 1.578 -7.590) 8.221 2.700 ( -6.690 -3.863 -8.147) 11.228 2.847 ( 0.420 0.243 -10.877) 10.888 3.024 ( -3.323 -1.919 5.514) 6.718 3.239 ( -0.431 -0.249 -2.433) 2.484 3.407 ( 11.345 6.550 -1.679) 13.207 3.594 ( -3.948 -2.279 1.584) 4.826 3.809 ( 1.687 0.974 2.555) 3.213 4.504 ( 4.430 2.557 7.375) 8.975 ======================= Grid point 197 (60/231) ======================= q-point: (-0.15 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -15.533 -8.968 7.263) 19.350 1.067 ( -13.165 -7.601 8.523) 17.428 1.722 ( -16.444 -9.494 1.623) 19.057 2.336 ( 4.183 2.415 -8.938) 10.160 2.553 ( -1.811 -1.045 3.123) 3.758 2.884 ( 3.417 1.973 -13.666) 14.225 2.964 ( -3.628 -2.095 6.902) 8.074 3.219 ( -0.490 -0.283 -2.934) 2.988 3.484 ( -5.745 -3.317 0.751) 6.676 3.590 ( 4.609 2.661 -2.778) 6.003 3.921 ( 8.365 4.830 1.203) 9.734 4.625 ( 4.157 2.400 6.605) 8.166 ======================= Grid point 198 (61/231) ======================= q-point: (-0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -14.981 -8.649 9.115) 19.552 0.765 ( -15.771 -9.106 8.056) 19.913 1.230 ( -25.402 -14.666 -3.837) 29.582 2.410 ( 4.889 2.822 -9.609) 11.144 2.604 ( 2.423 1.399 10.891) 11.245 2.874 ( -0.886 -0.512 -13.116) 13.156 2.906 ( -3.623 -2.092 7.773) 8.827 3.202 ( -0.167 -0.097 -2.693) 2.700 3.366 ( -4.167 -2.406 -1.164) 4.951 3.632 ( 1.058 0.611 -2.034) 2.373 4.146 ( 10.135 5.851 0.037) 11.703 4.722 ( 2.897 1.673 4.103) 5.294 ======================= Grid point 201 (62/231) ======================= q-point: ( 0.15 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( -0.000 20.352 2.512) 20.507 0.508 ( -0.000 12.901 14.705) 19.562 0.742 ( -0.000 22.027 16.802) 27.703 2.395 ( 0.000 -5.488 -10.082) 11.479 2.629 ( 0.000 5.138 -11.491) 12.587 2.806 ( -0.000 -0.965 8.902) 8.954 2.920 ( -0.000 4.046 6.740) 7.861 3.183 ( 0.000 -1.016 -1.255) 1.614 3.230 ( 0.000 2.282 -9.447) 9.719 3.575 ( 0.000 7.368 -7.304) 10.375 4.337 ( -0.000 -5.429 2.083) 5.815 4.778 ( 0.000 -2.015 -1.283) 2.389 ======================= Grid point 202 (63/231) ======================= q-point: ( 0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( -4.249 14.619 12.819) 19.902 0.678 ( 3.326 20.768 -1.726) 21.103 1.180 ( 15.324 17.257 6.738) 24.043 2.351 ( 4.162 -3.385 -7.061) 8.868 2.637 ( 0.203 2.358 -6.902) 7.297 2.738 ( -5.373 -0.043 4.552) 7.042 3.077 ( 6.409 1.613 7.879) 10.284 3.202 ( 2.962 -2.217 -0.201) 3.706 3.256 ( 2.700 5.127 -7.376) 9.380 3.634 ( 3.118 0.861 -2.505) 4.091 4.236 ( -4.426 -9.471 2.564) 10.765 4.673 ( -8.181 -0.988 -4.288) 9.289 ======================= Grid point 203 (64/231) ======================= q-point: ( 0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 4.377 12.805 6.567) 15.042 0.921 ( 4.383 17.607 -4.934) 18.804 1.531 ( 9.618 10.816 -5.311) 15.417 2.466 ( 11.310 2.212 2.731) 11.843 2.605 ( -4.957 -1.027 7.352) 8.926 2.720 ( 3.579 1.185 -7.734) 8.604 3.159 ( 0.434 0.440 5.406) 5.441 3.221 ( 2.331 -3.571 0.897) 4.358 3.371 ( 5.237 5.362 -2.660) 7.953 3.675 ( 1.413 0.044 0.416) 1.474 4.031 ( -9.401 -9.212 2.005) 13.314 4.491 ( -8.482 -2.150 -8.358) 12.100 ======================= Grid point 204 (65/231) ======================= q-point: ( 0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 7.227 9.119 0.052) 11.635 1.139 ( 5.821 14.149 -5.564) 16.280 1.729 ( 6.955 8.573 -6.552) 12.837 2.532 ( -4.600 -1.919 8.843) 10.152 2.710 ( 11.359 -0.038 -1.668) 11.481 2.831 ( 8.146 6.490 1.168) 10.481 3.158 ( -2.711 -0.177 6.912) 7.427 3.208 ( 1.188 -6.318 1.419) 6.583 3.487 ( 4.018 3.999 -3.351) 6.585 3.651 ( -7.014 0.824 2.030) 7.348 3.792 ( -8.623 -4.954 -1.508) 10.058 4.326 ( -3.584 -3.811 -8.748) 10.193 ======================= Grid point 205 (66/231) ======================= q-point: ( 0.46 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 6.214 5.750 -4.113) 9.412 1.366 ( 7.288 11.808 -3.530) 14.318 1.919 ( 7.390 8.352 -1.787) 11.294 2.473 ( -3.575 -1.751 8.074) 9.002 2.819 ( 5.697 -3.146 -5.015) 8.216 3.004 ( 0.302 1.769 -0.897) 2.006 3.105 ( -4.201 -3.745 5.967) 8.202 3.191 ( 3.331 -0.154 6.656) 7.445 3.482 ( -11.402 5.361 0.990) 12.639 3.548 ( -0.126 -0.359 -3.105) 3.128 3.703 ( 1.504 0.604 -4.354) 4.646 4.246 ( 0.674 -4.259 -4.643) 6.336 ======================= Grid point 206 (67/231) ======================= q-point: ( 0.54 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 4.896 3.585 -4.356) 7.470 1.563 ( 4.900 8.724 -3.246) 10.519 2.098 ( 4.989 4.428 0.690) 6.706 2.428 ( -3.340 0.400 4.934) 5.972 2.744 ( -4.756 -7.078 -2.226) 8.813 2.970 ( -2.713 -2.482 1.174) 3.860 3.046 ( -1.905 5.992 -1.469) 6.457 3.262 ( 0.737 -0.628 2.791) 2.954 3.393 ( -6.220 4.156 2.442) 7.869 3.548 ( 2.154 0.462 -0.946) 2.398 3.772 ( 4.766 1.366 -2.932) 5.760 4.219 ( 1.695 -3.772 -0.811) 4.214 ======================= Grid point 207 (68/231) ======================= q-point: (-0.38 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 2.253 0.866 -3.623) 4.354 1.663 ( 0.291 4.263 -2.158) 4.787 2.112 ( -2.764 -3.948 -2.713) 5.531 2.400 ( -4.013 4.948 -0.522) 6.392 2.684 ( 2.530 -1.414 2.736) 3.986 2.878 ( -5.220 1.179 3.418) 6.350 3.120 ( 1.950 7.191 -4.726) 8.824 3.244 ( -1.630 -1.803 1.669) 2.948 3.341 ( -4.429 1.860 0.906) 4.888 3.593 ( 1.837 0.211 2.084) 2.786 3.824 ( 1.910 -1.500 -2.178) 3.262 4.237 ( 3.956 -2.337 2.437) 5.201 ======================= Grid point 208 (69/231) ======================= q-point: (-0.31 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 0.687 -1.501 -0.096) 1.654 1.631 ( -6.041 -1.250 1.043) 6.257 2.004 ( -1.415 -5.306 -3.575) 6.553 2.377 ( -6.272 8.173 -1.727) 10.446 2.695 ( -1.274 1.147 -1.296) 2.149 2.921 ( 6.929 0.060 0.827) 6.979 3.146 ( -5.442 -2.028 -4.069) 7.091 3.196 ( -3.742 3.267 4.260) 6.544 3.306 ( -1.149 5.778 -2.715) 6.487 3.628 ( 1.374 -0.251 3.140) 3.437 3.807 ( -0.225 -2.512 -0.413) 2.556 4.315 ( 6.219 -2.107 4.506) 7.963 ======================= Grid point 209 (70/231) ======================= q-point: (-0.23 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -3.794 -5.555 6.184) 9.138 1.458 ( -9.821 -4.125 2.085) 10.855 1.959 ( 0.272 -2.168 0.267) 2.201 2.339 ( -6.169 7.607 -1.092) 9.854 2.694 ( 0.184 0.977 -8.770) 8.826 2.912 ( -10.274 -2.348 -5.419) 11.851 3.038 ( 2.774 -2.588 -0.330) 3.808 3.171 ( -0.173 -2.814 4.795) 5.563 3.412 ( 2.574 12.950 -3.023) 13.544 3.633 ( -1.737 -1.144 1.538) 2.587 3.793 ( 1.020 -1.217 1.494) 2.180 4.424 ( 7.388 -2.405 5.458) 9.495 ======================= Grid point 210 (71/231) ======================= q-point: (-0.15 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -13.292 -11.465 7.596) 19.126 1.292 ( -10.515 -1.238 2.751) 10.939 1.901 ( -8.642 -3.020 2.351) 9.451 2.329 ( -2.251 6.503 -3.583) 7.758 2.575 ( -4.872 -4.842 -1.917) 7.131 2.824 ( 0.893 3.592 -10.964) 11.572 3.026 ( -2.345 -1.026 4.953) 5.575 3.174 ( 2.444 -3.107 -0.105) 3.954 3.554 ( -4.441 -1.121 -0.423) 4.599 3.577 ( 2.102 8.269 -2.041) 8.773 3.840 ( 5.218 1.064 1.221) 5.463 4.545 ( 7.508 -2.235 4.498) 9.033 ======================= Grid point 211 (72/231) ======================= q-point: (-0.08 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( -14.201 -11.261 7.610) 19.657 1.058 ( -16.410 -1.741 1.737) 16.593 1.568 ( -24.165 -4.457 -1.047) 24.594 2.365 ( 1.372 5.602 -6.923) 9.011 2.556 ( 3.951 -3.593 8.405) 9.958 2.835 ( 0.581 1.646 -11.958) 12.084 2.998 ( -3.126 0.884 8.133) 8.758 3.184 ( 1.206 -0.508 -1.218) 1.788 3.432 ( -6.435 -1.585 -1.887) 6.891 3.640 ( -0.402 2.944 -1.366) 3.271 4.011 ( 10.899 3.084 0.560) 11.341 4.650 ( 6.229 -2.505 1.432) 6.865 ======================= Grid point 215 (73/231) ======================= q-point: ( 0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -0.000 19.651 1.052) 19.679 0.846 ( -0.000 13.893 9.237) 16.684 1.262 ( -0.000 23.290 6.109) 24.078 2.241 ( 0.000 -4.068 -7.562) 8.587 2.613 ( 0.000 0.863 -10.427) 10.463 2.848 ( -0.000 -2.387 11.363) 11.611 3.016 ( -0.000 2.236 2.933) 3.688 3.165 ( 0.000 0.238 -0.334) 0.410 3.271 ( 0.000 7.542 -7.569) 10.685 3.601 ( 0.000 -0.265 -1.533) 1.556 4.173 ( -0.000 -11.947 2.489) 12.203 4.727 ( 0.000 -2.046 -3.317) 3.897 ======================= Grid point 216 (74/231) ======================= q-point: ( 0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -3.929 15.910 9.880) 19.136 1.036 ( 0.735 16.285 -3.051) 16.584 1.528 ( 4.082 17.335 -3.968) 18.245 2.283 ( 10.220 -0.616 -2.230) 10.479 2.614 ( 2.597 1.319 -5.630) 6.338 2.761 ( -7.049 -2.924 8.775) 11.630 3.101 ( 4.590 -2.302 0.574) 5.167 3.194 ( 1.654 1.255 3.337) 3.930 3.353 ( 2.738 8.170 -5.121) 10.024 3.619 ( 3.420 -1.412 -0.730) 3.771 4.032 ( -3.336 -11.956 1.443) 12.496 4.615 ( -8.642 -2.073 -4.827) 10.113 ======================= Grid point 217 (75/231) ======================= q-point: ( 0.38 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -2.733 14.608 6.397) 16.180 1.181 ( 3.082 12.405 -3.844) 13.348 1.715 ( 4.185 13.249 -7.257) 15.676 2.479 ( 12.411 -1.861 -5.978) 13.901 2.625 ( -5.238 -2.852 8.418) 10.317 2.761 ( 8.148 6.361 4.005) 11.086 3.106 ( 1.153 -5.676 -0.465) 5.811 3.238 ( -0.286 2.100 5.096) 5.519 3.462 ( 2.993 5.726 -3.502) 7.349 3.672 ( 3.510 -0.808 -0.199) 3.607 3.854 ( -5.368 -9.245 0.159) 10.691 4.399 ( -11.226 -2.437 -6.489) 13.194 ======================= Grid point 218 (76/231) ======================= q-point: ( 0.46 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -0.106 9.453 0.746) 9.483 1.379 ( 5.033 13.525 0.857) 14.457 1.898 ( 5.359 10.889 -2.720) 12.437 2.534 ( -3.339 -2.401 5.762) 7.079 2.626 ( 10.606 -3.002 -8.693) 14.038 2.967 ( 1.756 -1.936 0.728) 2.713 3.077 ( 4.980 0.802 5.248) 7.279 3.262 ( -2.231 3.876 6.724) 8.076 3.522 ( 0.668 0.990 -3.991) 4.166 3.687 ( -2.167 1.919 -1.271) 3.161 3.699 ( -4.785 -3.097 -0.796) 5.755 4.200 ( -4.897 -4.334 -5.129) 8.311 ======================= Grid point 219 (77/231) ======================= q-point: ( 0.54 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 1.142 7.437 0.229) 7.528 1.586 ( 3.796 11.730 1.039) 12.372 2.070 ( 4.902 5.349 2.516) 7.679 2.493 ( -2.294 1.559 1.617) 3.211 2.715 ( 1.994 -4.373 -5.484) 7.292 2.871 ( 3.163 -5.937 -5.480) 8.676 3.204 ( -2.666 6.210 5.912) 8.978 3.272 ( -2.166 1.172 4.120) 4.799 3.505 ( 2.120 -0.759 -2.146) 3.110 3.587 ( -9.266 3.873 1.020) 10.094 3.710 ( 2.810 2.095 -3.078) 4.665 4.126 ( 2.334 -5.888 -1.299) 6.465 ======================= Grid point 220 (78/231) ======================= q-point: ( 0.62 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( -0.171 4.500 -1.079) 4.631 1.716 ( -0.069 7.431 0.765) 7.471 2.130 ( -2.122 -2.531 2.077) 3.901 2.488 ( -1.805 5.108 -4.328) 6.934 2.629 ( 0.619 -2.566 -0.967) 2.811 2.973 ( 5.726 2.518 -0.917) 6.322 3.125 ( -6.516 0.684 -0.321) 6.559 3.294 ( -0.443 4.283 1.485) 4.555 3.474 ( -8.079 2.743 2.030) 8.770 3.562 ( 2.732 0.374 1.332) 3.062 3.762 ( 2.608 -0.402 -2.428) 3.586 4.133 ( 4.588 -5.265 1.352) 7.113 ======================= Grid point 221 (79/231) ======================= q-point: (-0.31 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( -1.285 0.824 -1.638) 2.240 1.731 ( -4.570 2.540 1.945) 5.578 2.000 ( -5.339 -5.355 -1.722) 7.755 2.523 ( -1.343 9.672 -6.212) 11.573 2.680 ( 4.370 -0.807 2.188) 4.954 2.935 ( -7.507 1.650 1.246) 7.786 3.151 ( 2.731 0.133 -1.787) 3.266 3.333 ( -3.300 6.368 1.899) 7.420 3.382 ( -4.085 3.006 -0.225) 5.077 3.602 ( 1.921 -0.776 2.570) 3.301 3.769 ( 0.949 -1.916 -2.012) 2.936 4.182 ( 6.355 -5.330 2.912) 8.791 ======================= Grid point 222 (80/231) ======================= q-point: (-0.23 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -0.481 -1.979 0.728) 2.163 1.604 ( -10.769 -2.846 3.021) 11.542 1.921 ( 0.654 -1.293 -1.313) 1.955 2.548 ( -6.527 9.982 -2.181) 12.124 2.698 ( -1.729 0.365 -3.745) 4.141 2.911 ( 4.967 -1.474 -0.940) 5.266 3.076 ( -9.648 -0.412 -2.312) 9.929 3.238 ( -6.591 -2.483 6.452) 9.552 3.481 ( 2.753 11.005 -4.024) 12.036 3.634 ( 1.202 -0.633 2.303) 2.673 3.763 ( 0.860 -1.140 -0.612) 1.554 4.259 ( 8.399 -5.967 3.214) 10.792 ======================= Grid point 223 (81/231) ======================= q-point: (-0.15 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -9.197 -6.215 4.313) 11.908 1.413 ( -7.602 -1.183 -0.577) 7.715 1.940 ( 0.547 -0.400 0.415) 0.794 2.492 ( -7.243 5.418 1.972) 9.257 2.627 ( -6.067 -0.522 -6.129) 8.640 2.895 ( -8.676 3.433 -4.910) 10.544 3.001 ( 5.633 -0.719 -0.042) 5.679 3.147 ( -2.781 -3.640 7.009) 8.373 3.596 ( 0.110 2.918 -2.306) 3.721 3.635 ( -0.515 4.452 -0.161) 4.484 3.776 ( 2.295 -0.934 -0.194) 2.485 4.370 ( 9.821 -4.795 1.480) 11.029 ======================= Grid point 224 (82/231) ======================= q-point: (-0.08 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -15.190 -4.401 3.535) 16.205 1.263 ( -10.558 -1.722 -2.849) 11.070 1.842 ( -11.451 -1.729 -4.752) 12.518 2.466 ( -2.830 4.237 4.044) 6.505 2.502 ( -4.120 -0.504 3.336) 5.325 2.838 ( -2.015 4.196 -8.800) 9.955 3.052 ( -0.028 -0.442 7.179) 7.192 3.144 ( 3.017 -0.393 1.912) 3.594 3.525 ( -5.904 -0.337 -2.134) 6.287 3.677 ( -0.866 1.662 -0.216) 1.887 3.857 ( 8.444 -0.358 -0.196) 8.454 4.488 ( 8.707 -3.434 -2.568) 9.706 ======================= Grid point 229 (83/231) ======================= q-point: ( 0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -0.000 12.167 1.865) 12.309 1.186 ( -0.000 14.181 -0.906) 14.210 1.681 ( 0.000 18.434 -4.946) 19.086 2.168 ( 0.000 0.157 -1.083) 1.094 2.595 ( 0.000 3.564 -1.848) 4.015 2.822 ( -0.000 -8.323 12.079) 14.668 3.033 ( 0.000 -0.019 -3.028) 3.028 3.202 ( -0.000 2.329 2.795) 3.638 3.402 ( 0.000 9.396 -5.560) 10.918 3.558 ( 0.000 -4.391 0.603) 4.433 3.950 ( 0.000 -10.552 0.134) 10.553 4.652 ( 0.000 -3.143 -4.551) 5.531 ======================= Grid point 230 (84/231) ======================= q-point: ( 0.38 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -1.266 7.113 -5.996) 9.389 1.300 ( 0.336 13.421 3.571) 13.892 1.805 ( -0.460 14.575 -6.517) 15.972 2.265 ( 8.075 0.340 -2.363) 8.421 2.699 ( -1.762 -0.141 7.858) 8.054 2.721 ( 2.721 1.270 6.820) 7.452 3.039 ( 1.381 -2.863 -2.977) 4.355 3.255 ( 1.868 2.207 3.871) 4.832 3.483 ( 0.844 7.352 -4.024) 8.423 3.550 ( 5.386 -6.043 0.798) 8.134 3.837 ( -2.867 -6.933 -1.618) 7.674 4.533 ( -8.114 -3.027 -5.109) 10.055 ======================= Grid point 231 (85/231) ======================= q-point: ( 0.46 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 0.715 4.756 -3.252) 5.806 1.482 ( 2.470 14.907 5.000) 15.916 1.930 ( 2.330 9.986 -2.278) 10.505 2.382 ( 9.211 -1.816 -7.114) 11.779 2.589 ( -3.750 -3.578 5.112) 7.279 2.936 ( 1.790 1.033 1.663) 2.653 3.023 ( 5.271 2.952 4.219) 7.369 3.317 ( 1.433 2.491 3.672) 4.663 3.520 ( 0.188 0.234 -2.452) 2.471 3.625 ( 7.007 -2.722 0.315) 7.524 3.721 ( -3.743 -2.504 -3.165) 5.504 4.317 ( -11.706 -2.269 -4.782) 12.847 ======================= Grid point 232 (86/231) ======================= q-point: ( 0.54 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 2.362 5.928 1.341) 6.520 1.681 ( 1.677 14.334 5.425) 15.418 2.045 ( 3.829 2.436 3.211) 5.559 2.507 ( 10.399 -3.799 -6.661) 12.920 2.561 ( -0.420 5.308 -2.053) 5.706 2.820 ( -4.813 -7.469 -3.065) 9.399 3.226 ( 4.888 5.246 5.489) 9.030 3.386 ( 0.361 4.506 4.435) 6.333 3.461 ( -2.355 -3.192 -2.746) 4.824 3.673 ( -0.627 0.543 -1.357) 1.590 3.702 ( 3.312 -0.143 -1.133) 3.503 4.106 ( -7.932 -2.613 -2.616) 8.751 ======================= Grid point 233 (87/231) ======================= q-point: ( 0.62 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -0.477 5.274 2.276) 5.764 1.821 ( -1.604 10.177 4.263) 11.150 2.118 ( 2.221 -2.380 4.932) 5.910 2.544 ( -4.100 0.065 -5.109) 6.551 2.596 ( 3.500 -0.592 -5.122) 6.232 2.801 ( 10.295 3.087 -4.003) 11.469 3.252 ( -4.905 -3.590 -0.611) 6.109 3.365 ( -2.782 6.255 4.655) 8.278 3.519 ( 4.121 1.874 0.957) 4.627 3.623 ( -5.688 -0.921 0.962) 5.842 3.740 ( 0.720 2.621 -2.426) 3.644 4.015 ( 1.628 -4.922 0.326) 5.195 ======================= Grid point 234 (88/231) ======================= q-point: (-0.31 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( -4.043 2.406 1.037) 4.817 1.852 ( -4.644 5.256 3.570) 7.870 2.046 ( -6.043 -5.771 -0.324) 8.363 2.528 ( 4.911 0.856 -1.289) 5.149 2.656 ( 0.856 6.349 -5.363) 8.355 3.037 ( 11.173 3.451 -2.374) 11.932 3.098 ( -8.379 -0.717 0.560) 8.428 3.407 ( -0.820 3.377 1.999) 4.009 3.497 ( -6.376 -1.185 2.112) 6.821 3.579 ( 1.005 -0.134 1.639) 1.927 3.760 ( -0.603 3.159 -2.827) 4.282 4.030 ( 5.368 -6.439 1.775) 8.569 ======================= Grid point 235 (89/231) ======================= q-point: (-0.23 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( -3.989 0.081 0.721) 4.054 1.773 ( -9.956 -0.722 3.436) 10.557 1.919 ( -2.044 -1.041 -0.333) 2.318 2.651 ( 6.385 2.368 -1.652) 7.008 2.702 ( -1.159 6.445 -4.073) 7.711 2.912 ( -8.177 -2.931 -1.639) 8.840 3.196 ( -1.652 4.443 0.283) 4.748 3.338 ( -5.414 -5.486 4.654) 9.004 3.487 ( 2.279 5.082 -3.254) 6.451 3.601 ( 2.596 -1.412 2.952) 4.178 3.770 ( -1.289 3.550 -2.022) 4.284 4.073 ( 6.910 -6.399 1.472) 9.532 ======================= Grid point 236 (90/231) ======================= q-point: (-0.15 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -3.291 -1.185 0.562) 3.543 1.574 ( -11.766 -1.253 1.479) 11.924 1.929 ( 1.124 1.170 2.663) 3.118 2.631 ( -8.131 -3.252 -2.879) 9.219 2.724 ( -2.599 6.599 -3.484) 7.902 2.875 ( 6.891 0.432 -0.965) 6.971 3.107 ( -10.954 3.194 -0.083) 11.411 3.203 ( -5.577 -5.252 6.806) 10.248 3.576 ( 3.661 1.832 -4.030) 5.744 3.644 ( 2.162 -1.034 2.287) 3.312 3.765 ( -1.149 0.574 -1.218) 1.770 4.165 ( 9.189 -2.503 -0.989) 9.575 ======================= Grid point 237 (91/231) ======================= q-point: (-0.08 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -10.214 -0.401 -1.392) 10.316 1.399 ( -9.072 0.391 -1.827) 9.263 1.935 ( -3.690 -0.095 -0.772) 3.771 2.464 ( -3.560 -4.620 0.607) 5.864 2.719 ( -5.602 6.995 1.536) 9.093 2.952 ( -9.190 4.140 -1.564) 10.200 3.020 ( 6.287 2.020 1.863) 6.862 3.114 ( -1.257 -4.026 6.625) 7.853 3.589 ( -1.965 0.322 -2.635) 3.303 3.658 ( 1.969 -5.677 1.880) 6.296 3.755 ( 1.838 -0.316 -2.328) 2.983 4.304 ( 8.907 0.208 -5.065) 10.249 ======================= Grid point 243 (92/231) ======================= q-point: ( 0.38 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 0.000 7.294 -5.090) 8.895 1.334 ( 0.000 3.073 -7.244) 7.869 1.909 ( 0.000 9.694 -6.310) 11.567 2.255 ( -0.000 6.728 6.778) 9.550 2.691 ( -0.000 -10.214 9.003) 13.616 2.777 ( -0.000 12.067 7.197) 14.050 2.993 ( 0.000 -1.165 -5.592) 5.712 3.269 ( -0.000 2.499 2.568) 3.584 3.423 ( -0.000 -10.089 2.760) 10.460 3.542 ( 0.000 7.690 -3.982) 8.660 3.803 ( 0.000 -3.858 -3.085) 4.940 4.553 ( 0.000 -3.790 -5.058) 6.321 ======================= Grid point 244 (93/231) ======================= q-point: ( 0.46 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -1.046 1.186 -5.760) 5.973 1.488 ( 9.567 5.818 -4.572) 12.095 1.970 ( 0.813 3.846 -1.303) 4.142 2.334 ( -1.485 6.327 5.414) 8.458 2.620 ( -1.472 -2.927 4.353) 5.448 2.937 ( -1.115 -0.694 -2.360) 2.701 2.995 ( 5.769 9.439 5.158) 12.205 3.304 ( 1.260 -1.084 1.288) 2.102 3.396 ( 6.475 -7.119 3.393) 10.204 3.597 ( 0.030 5.349 -3.171) 6.219 3.742 ( -2.299 -1.829 -3.854) 4.846 4.440 ( -6.920 -3.149 -4.682) 8.929 ======================= Grid point 245 (94/231) ======================= q-point: ( 0.54 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 5.039 2.406 -0.186) 5.587 1.721 ( 11.012 7.377 -1.333) 13.322 2.004 ( 2.414 -2.328 3.432) 4.799 2.368 ( -0.175 2.649 1.588) 3.093 2.639 ( -0.642 7.879 -0.487) 7.920 2.826 ( -4.537 -6.031 -4.159) 8.617 3.216 ( 4.243 5.842 5.923) 9.339 3.317 ( 5.862 -3.177 -1.241) 6.782 3.479 ( 4.026 -0.559 3.661) 5.470 3.615 ( 0.722 0.040 -2.928) 3.016 3.692 ( -1.376 0.904 -2.307) 2.834 4.254 ( -10.345 -1.453 -3.393) 10.984 ======================= Grid point 246 (95/231) ======================= q-point: ( 0.62 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 4.635 2.511 1.913) 5.608 1.939 ( 3.782 7.389 1.232) 8.391 2.053 ( 4.627 -2.060 6.540) 8.272 2.425 ( 6.895 -0.259 -2.882) 7.477 2.600 ( -6.546 -4.852 -3.668) 8.936 2.786 ( 1.035 10.376 -3.033) 10.860 3.229 ( 0.560 -6.273 0.245) 6.302 3.464 ( 6.195 3.859 1.010) 7.368 3.493 ( -3.668 3.703 2.408) 5.741 3.660 ( 3.132 -2.119 -2.420) 4.490 3.675 ( 1.641 -1.291 1.047) 2.335 4.069 ( -9.155 -0.014 -1.586) 9.292 ======================= Grid point 247 (96/231) ======================= q-point: ( 0.69 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( -0.554 0.551 1.189) 1.422 1.995 ( -2.695 3.760 3.206) 5.629 2.071 ( -3.296 -3.538 0.269) 4.843 2.460 ( 0.532 -1.671 -2.049) 2.697 2.611 ( 9.929 2.350 -1.609) 10.330 2.930 ( 5.187 9.760 -2.259) 11.281 3.158 ( -2.095 -5.411 0.170) 5.805 3.473 ( -2.913 2.082 1.377) 3.836 3.555 ( 0.965 0.628 0.502) 1.256 3.583 ( -4.414 -2.777 0.665) 5.257 3.770 ( 5.769 1.914 -1.094) 6.176 3.949 ( -3.845 -2.017 0.218) 4.348 ======================= Grid point 248 (97/231) ======================= q-point: (-0.23 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( -4.344 -0.877 0.587) 4.470 1.913 ( -6.976 -5.047 0.006) 8.610 1.983 ( -4.760 3.680 2.498) 6.515 2.524 ( 6.999 -0.152 -0.825) 7.049 2.744 ( 2.141 3.747 -2.339) 4.909 3.035 ( -7.142 0.831 -1.732) 7.395 3.142 ( 9.951 0.576 0.499) 9.980 3.390 ( -6.526 -2.291 1.488) 7.074 3.535 ( -0.940 2.317 0.086) 2.502 3.545 ( 0.184 -3.757 0.816) 3.848 3.844 ( -3.329 3.725 -1.696) 5.276 3.921 ( 6.200 -3.196 1.023) 7.050 ======================= Grid point 249 (98/231) ======================= q-point: (-0.15 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( -3.968 -0.255 1.021) 4.105 1.745 ( -8.811 -2.395 0.466) 9.143 1.964 ( -2.267 3.167 4.253) 5.767 2.645 ( 6.476 -0.434 -1.642) 6.695 2.727 ( -3.276 -4.440 -2.256) 5.961 2.914 ( -6.476 5.057 -1.813) 8.414 3.221 ( 0.562 -7.143 2.599) 7.622 3.282 ( -6.865 2.998 -0.717) 7.525 3.531 ( 1.621 0.905 -1.004) 2.111 3.566 ( 3.382 -3.960 1.728) 5.487 3.787 ( -2.146 -1.889 -0.245) 2.870 4.039 ( 6.161 4.166 -1.771) 7.645 ======================= Grid point 250 (99/231) ======================= q-point: (-0.08 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -4.853 1.267 -2.008) 5.403 1.576 ( -10.253 0.800 -0.191) 10.286 1.989 ( -1.088 2.406 5.064) 5.711 2.514 ( -8.290 -5.772 -3.135) 10.577 2.765 ( 4.674 -0.387 0.779) 4.754 2.936 ( 3.858 3.308 0.245) 5.088 3.133 ( -4.554 -2.658 -0.073) 5.274 3.174 ( -8.205 1.254 4.566) 9.473 3.549 ( 1.927 -10.651 2.858) 11.195 3.571 ( 2.082 0.893 -3.980) 4.580 3.755 ( -1.309 1.218 -1.472) 2.316 4.184 ( 6.536 4.634 -4.172) 9.033 ======================= Grid point 257 (100/231) ======================= q-point: ( 0.46 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 0.000 -3.800 -8.049) 8.901 1.385 ( 0.000 3.725 -4.940) 6.187 1.970 ( -0.000 -2.759 2.010) 3.414 2.479 ( -0.000 9.933 9.427) 13.694 2.620 ( -0.000 1.378 1.754) 2.231 2.912 ( 0.000 -3.275 -7.195) 7.905 3.075 ( -0.000 11.183 5.488) 12.457 3.241 ( -0.000 -9.339 4.872) 10.533 3.324 ( -0.000 1.768 1.341) 2.219 3.636 ( 0.000 3.626 -2.759) 4.557 3.734 ( 0.000 -0.969 -4.122) 4.234 4.451 ( 0.000 -3.231 -4.334) 5.406 ======================= Grid point 258 (101/231) ======================= q-point: ( 0.54 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 4.152 -1.384 -2.202) 4.900 1.518 ( 12.286 2.068 -4.102) 13.117 1.944 ( 1.383 -5.657 4.040) 7.088 2.519 ( -6.648 7.834 5.862) 11.830 2.714 ( 2.342 9.109 1.451) 9.516 2.820 ( -2.999 -5.146 -6.499) 8.815 3.155 ( 4.741 -9.135 0.140) 10.292 3.249 ( 1.624 7.437 5.082) 9.152 3.393 ( 5.279 1.065 1.931) 5.721 3.633 ( -1.562 0.302 -2.981) 3.379 3.715 ( -0.871 1.152 -2.048) 2.506 4.364 ( -5.614 -1.749 -3.311) 6.748 ======================= Grid point 259 (102/231) ======================= q-point: ( 0.62 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 7.829 -0.074 0.561) 7.850 1.779 ( 16.000 2.132 -3.435) 16.503 1.955 ( 4.456 -4.016 5.826) 8.362 2.485 ( -6.382 5.148 2.390) 8.541 2.645 ( -6.325 -5.144 -3.451) 8.853 2.877 ( 1.541 11.942 -0.099) 12.041 3.122 ( 2.962 -9.623 0.413) 10.077 3.389 ( 6.752 3.107 0.004) 7.433 3.501 ( 6.227 -0.190 0.934) 6.300 3.592 ( -2.534 0.300 -0.987) 2.736 3.702 ( -1.756 0.415 -0.173) 1.813 4.224 ( -8.798 0.202 -1.896) 9.002 ======================= Grid point 260 (103/231) ======================= q-point: (-0.31 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 5.053 -1.422 -0.352) 5.261 1.959 ( 5.922 -0.439 -2.996) 6.651 2.053 ( 4.553 -4.470 0.163) 6.383 2.464 ( 4.384 1.528 1.630) 4.921 2.528 ( -5.459 2.857 2.491) 6.646 2.981 ( 0.003 3.634 0.972) 3.761 3.102 ( 2.526 -1.457 0.078) 2.917 3.493 ( 3.864 -0.606 -2.856) 4.843 3.541 ( -1.807 -2.825 -0.395) 3.377 3.621 ( 3.457 1.858 -1.055) 4.064 3.666 ( 0.724 0.003 2.796) 2.888 4.071 ( -9.168 0.699 -0.731) 9.223 ======================= Grid point 261 (104/231) ======================= q-point: (-0.23 -0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( -0.088 -2.891 -1.455) 3.238 1.935 ( -3.994 -7.097 -2.455) 8.505 2.041 ( 2.941 -0.533 -2.840) 4.123 2.498 ( -2.822 5.011 1.784) 6.021 2.673 ( 9.530 2.332 4.415) 10.759 2.985 ( 4.862 -7.118 3.115) 9.166 3.153 ( -2.584 7.086 -0.439) 7.555 3.433 ( -2.461 -5.371 -2.595) 6.453 3.543 ( 2.091 -1.168 -0.647) 2.481 3.565 ( -5.441 1.013 -1.152) 5.653 3.803 ( 6.695 0.017 2.193) 7.045 3.940 ( -5.822 1.849 -0.800) 6.160 ======================= Grid point 262 (105/231) ======================= q-point: (-0.15 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( -1.848 -2.170 -0.265) 2.863 1.806 ( -3.404 -5.020 -0.920) 6.134 2.056 ( -1.342 1.731 0.306) 2.211 2.539 ( 2.869 2.694 0.141) 3.938 2.728 ( -1.514 -5.147 1.494) 5.569 3.068 ( 2.902 -6.792 0.522) 7.404 3.088 ( -3.467 4.374 -0.191) 5.584 3.388 ( 0.024 -1.708 -0.225) 1.723 3.467 ( -3.865 -2.448 -0.704) 4.629 3.557 ( 0.176 0.011 -0.448) 0.481 3.795 ( -1.275 -2.750 0.689) 3.109 4.005 ( 4.282 6.682 -0.530) 7.954 ======================= Grid point 263 (106/231) ======================= q-point: (-0.08 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( -2.277 0.563 -0.413) 2.381 1.707 ( -4.936 -1.576 -0.234) 5.186 2.058 ( -1.296 3.132 4.171) 5.375 2.582 ( -7.393 -7.154 -2.883) 10.684 2.636 ( 6.604 -0.118 -0.346) 6.614 2.941 ( -2.912 -4.289 2.313) 5.677 3.159 ( 0.664 1.897 -1.623) 2.583 3.287 ( -6.144 -2.742 -1.046) 6.809 3.426 ( 1.836 -8.071 2.914) 8.775 3.560 ( -0.026 1.311 -1.325) 1.864 3.789 ( -0.202 2.395 -0.156) 2.409 4.135 ( 4.303 5.448 -1.581) 7.120 ======================= Grid point 271 (107/231) ======================= q-point: ( 0.54 0.54 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 0.000 -1.328 -0.786) 1.543 1.425 ( -0.000 2.320 -0.302) 2.340 1.888 ( -0.000 -5.073 3.829) 6.356 2.716 ( -0.000 6.469 6.085) 8.881 2.739 ( 0.000 8.736 -1.871) 8.934 2.776 ( 0.000 -4.214 -6.041) 7.366 3.020 ( 0.000 -9.499 1.260) 9.582 3.320 ( -0.000 3.672 2.411) 4.393 3.350 ( -0.000 0.389 -0.063) 0.394 3.640 ( 0.000 0.427 -1.590) 1.646 3.730 ( 0.000 1.325 -0.704) 1.500 4.389 ( 0.000 -0.510 -2.548) 2.599 ======================= Grid point 272 (108/231) ======================= q-point: (-0.38 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 5.278 1.037 1.530) 5.592 1.552 ( 11.566 2.215 1.691) 11.897 1.883 ( 2.224 -1.933 3.666) 4.703 2.597 ( -6.350 -6.373 -5.852) 10.732 2.733 ( -5.136 5.193 0.734) 7.340 2.916 ( 5.449 1.728 3.478) 6.692 2.985 ( 3.386 -1.022 -0.259) 3.546 3.317 ( 1.671 -2.249 -2.074) 3.486 3.403 ( 4.700 -1.387 -1.009) 5.003 3.639 ( -1.518 1.971 0.909) 2.649 3.732 ( -1.107 0.789 0.614) 1.492 4.344 ( -5.071 1.384 -1.444) 5.451 ======================= Grid point 273 (109/231) ======================= q-point: (-0.31 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 6.164 -0.549 -0.169) 6.190 1.791 ( 11.945 0.401 -2.342) 12.179 1.941 ( 3.846 -1.428 3.493) 5.389 2.430 ( -1.818 -4.834 -1.680) 5.431 2.696 ( -5.937 5.624 1.288) 8.278 2.913 ( 2.203 -9.720 2.874) 10.372 3.122 ( 2.471 9.292 0.288) 9.620 3.354 ( 7.553 -4.075 -2.417) 8.916 3.465 ( 5.093 -2.850 -2.836) 6.489 3.629 ( -1.763 1.940 1.739) 3.146 3.710 ( -2.415 0.472 0.961) 2.642 4.238 ( -9.017 1.962 -0.472) 9.240 ======================= Grid point 274 (110/231) ======================= q-point: (-0.23 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 3.502 -3.032 -2.132) 5.099 1.864 ( 1.972 -11.143 -5.533) 12.597 1.952 ( 2.600 1.416 -3.650) 4.700 2.539 ( 10.872 3.562 7.861) 13.881 2.655 ( -5.468 5.164 2.047) 7.795 2.856 ( 1.482 -9.412 3.866) 10.282 3.218 ( 2.432 3.432 -1.193) 4.372 3.428 ( -3.972 -4.072 -4.084) 7.003 3.448 ( 5.988 -2.096 0.118) 6.345 3.648 ( -1.801 1.739 -1.889) 3.136 3.717 ( 4.381 1.817 3.237) 5.742 4.086 ( -9.967 1.419 0.119) 10.068 ======================= Grid point 275 (111/231) ======================= q-point: (-0.15 -0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 1.050 -4.155 -1.780) 4.641 1.757 ( 0.931 -9.119 -2.182) 9.422 2.011 ( 3.892 0.573 -5.512) 6.772 2.623 ( -3.638 3.643 2.945) 5.932 2.694 ( -0.266 -3.482 4.450) 5.656 2.886 ( 9.300 -2.227 3.971) 10.355 3.245 ( -7.410 -0.099 -2.017) 7.680 3.288 ( 3.194 -6.187 -2.203) 7.303 3.518 ( 2.789 0.118 1.161) 3.023 3.589 ( -6.685 1.294 -2.511) 7.258 3.779 ( 0.320 -2.648 1.369) 2.998 4.024 ( 0.293 6.256 1.281) 6.392 ======================= Grid point 285 (112/231) ======================= q-point: (-0.38 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -0.000 5.943 5.249) 7.929 1.471 ( -0.000 0.910 4.413) 4.506 1.872 ( -0.000 1.569 2.570) 3.011 2.553 ( 0.000 -9.266 -9.173) 13.038 2.765 ( 0.000 -8.073 0.297) 8.078 2.916 ( -0.000 5.541 6.904) 8.853 2.984 ( 0.000 8.776 -2.466) 9.116 3.247 ( 0.000 -9.083 -3.878) 9.876 3.337 ( 0.000 -1.240 -1.424) 1.889 3.674 ( -0.000 1.411 0.852) 1.648 3.757 ( -0.000 1.161 2.363) 2.632 4.407 ( 0.000 3.305 -0.774) 3.394 ======================= Grid point 286 (113/231) ======================= q-point: (-0.31 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -0.291 3.832 3.820) 5.419 1.601 ( 10.251 -0.329 3.355) 10.791 1.917 ( 1.081 2.960 1.705) 3.583 2.400 ( -2.391 -7.391 -5.308) 9.408 2.711 ( 2.347 -8.331 0.001) 8.655 2.914 ( -4.807 4.566 3.110) 7.323 3.131 ( 2.262 -2.012 -3.897) 4.935 3.184 ( 7.919 0.700 1.375) 8.068 3.347 ( 3.627 -2.670 -3.028) 5.427 3.671 ( -1.118 -0.188 0.553) 1.262 3.760 ( -2.001 1.004 2.521) 3.372 4.395 ( -5.777 4.071 -0.262) 7.072 ======================= Grid point 287 (114/231) ======================= q-point: (-0.23 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 0.965 -0.192 1.081) 1.462 1.682 ( 4.128 -10.751 -4.372) 12.319 1.942 ( -0.123 2.115 -2.865) 3.563 2.429 ( 8.895 2.362 7.118) 11.635 2.664 ( 1.249 -8.331 1.434) 8.545 2.884 ( -4.879 4.399 2.182) 6.922 3.104 ( 5.934 -8.854 -4.837) 11.705 3.336 ( 2.860 -3.220 -1.978) 4.739 3.423 ( 6.657 6.279 0.186) 9.153 3.652 ( -0.112 -0.546 0.577) 0.802 3.735 ( -2.184 0.961 2.103) 3.181 4.290 ( -10.648 3.395 0.166) 11.178 ======================= Grid point 288 (115/231) ======================= q-point: (-0.15 -0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 0.467 -4.239 -1.015) 4.384 1.596 ( 3.795 -12.268 -3.111) 13.213 1.963 ( 1.463 1.550 -4.399) 4.888 2.597 ( 0.222 -8.105 4.033) 9.056 2.675 ( 10.224 2.086 6.595) 12.344 2.863 ( -3.640 6.575 1.634) 7.691 3.126 ( 7.385 -7.820 -3.836) 11.419 3.271 ( -2.193 -6.688 -7.215) 10.079 3.535 ( -0.503 4.574 4.477) 6.420 3.662 ( -1.070 0.800 -1.533) 2.034 3.748 ( 1.613 -0.579 2.252) 2.830 4.151 ( -8.152 5.098 1.861) 9.793 ======================= Grid point 299 (116/231) ======================= q-point: (-0.31 -0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( -0.000 4.965 4.294) 6.564 1.491 ( -0.000 -3.239 5.396) 6.293 1.957 ( -0.000 4.561 1.572) 4.825 2.317 ( 0.000 -8.451 -7.070) 11.018 2.616 ( 0.000 -5.374 0.569) 5.404 2.984 ( 0.000 -14.569 -2.867) 14.848 3.029 ( -0.000 2.309 5.028) 5.533 3.176 ( -0.000 11.513 -2.076) 11.699 3.287 ( 0.000 -2.464 -2.405) 3.444 3.668 ( -0.000 -2.380 0.530) 2.438 3.797 ( -0.000 1.098 2.256) 2.509 4.492 ( -0.000 5.239 -0.332) 5.249 ======================= Grid point 300 (117/231) ======================= q-point: (-0.23 -0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( -3.593 0.031 3.537) 5.042 1.505 ( 2.897 -10.845 -2.463) 11.493 1.972 ( -1.998 1.097 -1.020) 2.497 2.308 ( 8.187 -1.256 2.043) 8.531 2.592 ( 0.315 -2.837 1.492) 3.221 2.875 ( 4.667 -13.321 -2.128) 14.275 3.016 ( -3.892 3.432 1.946) 5.542 3.262 ( 1.062 -3.349 -3.941) 5.280 3.367 ( 8.126 9.933 1.027) 12.874 3.638 ( -0.085 -3.632 1.000) 3.768 3.794 ( -2.234 1.285 1.408) 2.937 4.483 ( -6.818 4.924 -0.429) 8.421 ======================= Grid point 301 (118/231) ======================= q-point: (-0.15 -0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -3.076 -8.390 -2.529) 9.287 1.409 ( 3.195 -10.614 -0.567) 11.099 1.945 ( 0.034 -1.899 -0.401) 1.941 2.501 ( 9.059 -1.302 0.918) 9.198 2.569 ( 1.852 -1.781 5.308) 5.897 2.874 ( 8.098 -8.707 -0.673) 11.910 3.001 ( -2.908 5.016 -0.108) 5.799 3.215 ( -0.737 -4.315 -6.878) 8.153 3.570 ( 2.790 2.961 2.900) 4.996 3.632 ( 4.340 0.495 0.483) 4.395 3.768 ( -2.673 1.632 1.476) 3.463 4.373 ( -10.650 4.871 0.821) 11.740 ======================= Grid point 313 (119/231) ======================= q-point: (-0.23 -0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 0.000 -11.918 -1.001) 11.960 1.387 ( 0.000 -6.672 -1.976) 6.958 1.993 ( 0.000 -4.494 0.723) 4.552 2.195 ( -0.000 -1.329 1.005) 1.666 2.600 ( -0.000 2.090 0.655) 2.190 2.719 ( -0.000 -8.797 1.809) 8.981 3.069 ( -0.000 -0.530 1.487) 1.579 3.222 ( 0.000 -2.407 -1.464) 2.817 3.393 ( -0.000 11.246 -0.348) 11.251 3.595 ( -0.000 -5.601 1.473) 5.792 3.833 ( -0.000 2.449 0.107) 2.452 4.590 ( 0.000 5.177 -1.335) 5.346 ======================= Grid point 314 (120/231) ======================= q-point: (-0.15 -0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -3.521 -17.108 -7.900) 19.170 1.302 ( 1.465 -8.779 0.646) 8.924 1.900 ( 0.025 -10.565 2.381) 10.830 2.307 ( 10.325 -0.492 1.478) 10.442 2.579 ( -2.848 -0.734 -2.844) 4.091 2.732 ( 3.642 -0.093 7.608) 8.435 3.060 ( -0.041 0.167 -1.720) 1.729 3.185 ( -1.428 -1.510 -2.421) 3.191 3.539 ( 2.197 -1.433 2.215) 3.433 3.563 ( 4.871 2.461 1.340) 5.620 3.848 ( -2.230 5.113 -0.415) 5.593 4.572 ( -6.884 4.726 -1.208) 8.437 ======================= Grid point 327 (121/231) ======================= q-point: (-0.15 -0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 0.000 -16.864 -7.095) 18.296 1.138 ( 0.000 -15.011 -6.181) 16.233 1.727 ( 0.000 -21.905 0.513) 21.911 2.258 ( -0.000 3.928 7.547) 8.508 2.603 ( 0.000 2.528 -6.942) 7.388 2.762 ( -0.000 3.364 11.357) 11.845 3.020 ( 0.000 -3.170 -4.640) 5.619 3.194 ( -0.000 -0.846 2.164) 2.323 3.478 ( -0.000 -7.090 1.993) 7.365 3.568 ( -0.000 5.217 1.696) 5.486 3.934 ( -0.000 9.154 -1.323) 9.250 4.670 ( 0.000 4.361 -2.878) 5.225 ======================= Grid point 370 (122/231) ======================= q-point: ( 0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( -0.000 -0.000 18.274) 18.274 0.362 ( -0.000 -0.000 18.274) 18.274 0.537 ( -0.000 -0.000 27.371) 27.371 2.468 ( 0.000 0.000 -10.472) 10.472 2.468 ( 0.000 0.000 -10.472) 10.472 2.855 ( -0.000 -0.000 6.972) 6.972 2.855 ( -0.000 -0.000 6.972) 6.972 3.206 ( 0.000 0.000 -10.450) 10.450 3.207 ( -0.000 0.000 0.036) 0.036 3.207 ( 0.000 0.000 0.036) 0.036 4.375 ( -0.000 -0.000 6.109) 6.109 4.830 ( 0.000 0.000 -1.781) 1.781 ======================= Grid point 371 (123/231) ======================= q-point: ( 0.23 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 3.596 2.076 13.178) 13.817 0.467 ( 4.401 2.541 15.940) 16.731 0.935 ( 19.324 11.157 13.500) 26.080 2.375 ( -0.807 -0.466 -9.338) 9.385 2.540 ( 4.607 2.660 -10.068) 11.387 2.776 ( -4.665 -2.694 6.767) 8.650 3.046 ( 6.935 4.004 6.097) 10.065 3.165 ( 2.642 1.526 -9.178) 9.672 3.238 ( 1.243 0.718 1.016) 1.759 3.527 ( 12.059 6.962 -10.349) 17.349 4.364 ( -3.983 -2.300 3.756) 5.938 4.706 ( -8.024 -4.632 -2.031) 9.485 ======================= Grid point 372 (124/231) ======================= q-point: ( 0.31 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 10.311 5.953 4.948) 12.894 0.663 ( 8.969 5.178 5.714) 11.828 1.338 ( 13.979 8.071 -1.053) 16.176 2.420 ( 6.800 3.926 0.635) 7.877 2.608 ( 3.288 1.898 -6.277) 7.336 2.699 ( -3.098 -1.789 3.681) 5.133 3.135 ( 2.250 1.299 -3.855) 4.648 3.267 ( 0.904 0.522 1.438) 1.777 3.286 ( 6.658 3.844 3.008) 8.255 3.662 ( 3.322 1.918 -2.270) 4.457 4.202 ( -11.297 -6.522 3.634) 13.541 4.512 ( -7.325 -4.229 -7.784) 11.495 ======================= Grid point 373 (125/231) ======================= q-point: ( 0.38 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 13.000 7.505 -0.055) 15.011 0.873 ( 8.912 5.145 -1.917) 10.468 1.573 ( 9.566 5.523 -7.193) 13.181 2.597 ( -3.609 -2.083 8.122) 9.129 2.667 ( 12.387 7.152 9.108) 16.957 2.718 ( 4.748 2.741 -9.464) 10.938 3.162 ( 0.462 0.267 0.102) 0.543 3.288 ( 0.586 0.338 1.488) 1.635 3.414 ( 4.373 2.525 -0.056) 5.049 3.677 ( -2.892 -1.670 2.209) 4.004 3.912 ( -13.775 -7.953 0.460) 15.912 4.351 ( -4.149 -2.395 -9.395) 10.546 ======================= Grid point 374 (126/231) ======================= q-point: ( 0.46 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 7.934 4.581 -5.359) 10.613 1.141 ( 12.769 7.372 -3.068) 15.060 1.771 ( 10.003 5.775 -3.193) 11.984 2.542 ( -3.634 -2.098 9.493) 10.379 2.807 ( 5.592 3.229 -9.154) 11.203 2.941 ( 6.805 3.929 7.196) 10.655 3.154 ( -1.488 -0.859 6.860) 7.072 3.302 ( 0.250 0.145 1.526) 1.554 3.430 ( -8.823 -5.094 -3.559) 10.792 3.538 ( -1.585 -0.915 1.372) 2.287 3.703 ( -3.678 -2.123 -4.495) 6.184 4.276 ( -0.845 -0.488 -5.200) 5.291 ======================= Grid point 375 (127/231) ======================= q-point: ( 0.54 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 6.826 3.941 -5.739) 9.750 1.389 ( 10.254 5.920 -4.999) 12.852 1.989 ( 9.147 5.281 -0.235) 10.565 2.489 ( -3.945 -2.278 9.610) 10.635 2.886 ( -9.848 -5.685 -1.747) 11.504 2.906 ( 5.517 3.185 -7.598) 9.915 3.080 ( -7.997 -4.617 5.069) 10.534 3.307 ( -0.286 -0.165 1.791) 1.822 3.318 ( 0.577 0.333 5.285) 5.326 3.534 ( 0.709 0.409 -2.255) 2.399 3.715 ( 4.834 2.791 -4.211) 6.992 4.257 ( -0.321 -0.185 -1.095) 1.156 ======================= Grid point 376 (128/231) ======================= q-point: ( 0.62 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 4.480 2.587 -5.480) 7.536 1.558 ( 6.197 3.578 -5.735) 9.171 2.113 ( 1.272 0.735 -5.166) 5.371 2.419 ( -4.949 -2.857 8.466) 10.214 2.717 ( -1.731 -0.999 -0.147) 2.004 2.920 ( -7.210 -4.163 5.519) 9.989 3.000 ( 4.531 2.616 -5.557) 7.633 3.299 ( -0.989 -0.571 2.162) 2.445 3.311 ( -1.920 -1.109 0.545) 2.283 3.583 ( 2.529 1.460 1.660) 3.359 3.810 ( 3.515 2.029 -3.346) 5.261 4.261 ( 1.037 0.599 1.987) 2.320 ======================= Grid point 377 (129/231) ======================= q-point: (-0.31 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 2.205 1.273 -3.034) 3.961 1.622 ( 0.699 0.404 -4.291) 4.366 2.060 ( -1.978 -1.142 -8.263) 8.573 2.325 ( -5.110 -2.950 5.283) 7.919 2.707 ( -3.561 -2.056 3.135) 5.171 2.901 ( 6.449 3.723 2.549) 7.871 3.066 ( 2.472 1.427 -3.174) 4.269 3.232 ( -5.381 -3.107 -2.430) 6.671 3.278 ( -1.476 -0.852 2.050) 2.666 3.633 ( 1.344 0.776 2.922) 3.308 3.833 ( -0.288 -0.166 -1.966) 1.994 4.327 ( 3.786 2.186 4.030) 5.946 ======================= Grid point 378 (130/231) ======================= q-point: (-0.23 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 0.331 0.191 2.661) 2.689 1.551 ( -6.560 -3.788 -0.091) 7.576 2.008 ( -1.165 -0.673 -2.071) 2.470 2.244 ( -2.398 -1.384 -0.162) 2.774 2.651 ( -0.309 -0.178 -4.396) 4.410 2.986 ( -8.514 -4.915 -2.416) 10.123 3.086 ( -0.151 -0.087 -0.252) 0.306 3.162 ( 8.178 4.722 -0.783) 9.476 3.249 ( -1.398 -0.807 0.737) 1.775 3.654 ( -0.616 -0.356 1.920) 2.048 3.815 ( -0.563 -0.325 0.435) 0.782 4.439 ( 4.738 2.735 4.890) 7.338 ======================= Grid point 379 (131/231) ======================= q-point: (-0.15 0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -12.481 -7.206 4.123) 14.990 1.348 ( -6.856 -3.958 5.952) 9.904 1.976 ( -3.941 -2.275 3.990) 6.052 2.224 ( 1.190 0.687 -4.923) 5.112 2.633 ( -2.474 -1.428 -5.823) 6.486 2.761 ( -3.936 -2.272 -6.984) 8.333 3.063 ( -2.028 -1.171 2.610) 3.507 3.221 ( -1.125 -0.650 -1.094) 1.699 3.395 ( 10.476 6.048 -0.786) 12.122 3.602 ( -4.237 -2.446 0.049) 4.893 3.827 ( 1.743 1.007 1.329) 2.412 4.562 ( 4.666 2.694 4.647) 7.115 ======================= Grid point 384 (132/231) ======================= q-point: ( 0.23 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( -0.000 13.342 8.903) 16.040 0.644 ( -0.000 10.613 13.734) 17.357 0.909 ( -0.000 16.335 17.545) 23.972 2.302 ( 0.000 -4.848 -9.375) 10.554 2.519 ( 0.000 5.240 -11.206) 12.371 2.888 ( -0.000 0.647 8.005) 8.031 2.975 ( -0.000 3.300 4.836) 5.855 3.134 ( 0.000 3.135 -10.442) 10.902 3.175 ( 0.000 -1.295 -0.493) 1.386 3.506 ( 0.000 11.686 -7.006) 13.625 4.370 ( -0.000 -6.044 4.632) 7.615 4.757 ( 0.000 -3.047 -2.982) 4.263 ======================= Grid point 385 (133/231) ======================= q-point: ( 0.31 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( -0.268 17.761 3.227) 18.053 0.723 ( -3.000 11.885 13.549) 18.271 1.229 ( 10.200 12.997 3.100) 16.810 2.299 ( 7.430 -1.712 -3.908) 8.568 2.550 ( 2.631 3.379 -9.276) 10.217 2.805 ( -7.624 0.253 7.627) 10.787 3.105 ( 3.313 3.222 -4.364) 6.356 3.196 ( 4.624 -2.129 -1.612) 5.339 3.219 ( 6.682 4.082 2.856) 8.335 3.602 ( 3.953 3.485 -3.999) 6.615 4.266 ( -4.550 -10.132 3.773) 11.730 4.627 ( -9.741 -1.569 -5.198) 11.152 ======================= Grid point 386 (134/231) ======================= q-point: ( 0.38 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 0.470 13.819 9.387) 16.712 0.887 ( 3.063 14.380 -1.828) 14.816 1.470 ( 7.865 9.158 -7.272) 14.093 2.484 ( 13.303 0.117 -1.193) 13.357 2.629 ( 4.691 4.413 0.004) 6.440 2.715 ( -4.649 -0.078 6.393) 7.905 3.161 ( 1.523 3.718 -4.730) 6.206 3.225 ( 2.980 -3.623 -0.204) 4.696 3.375 ( 4.843 2.742 3.437) 6.541 3.675 ( 2.784 0.384 -0.496) 2.854 4.054 ( -9.859 -10.090 2.799) 14.382 4.412 ( -10.135 -1.706 -8.055) 13.057 ======================= Grid point 387 (135/231) ======================= q-point: ( 0.46 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 2.671 9.297 2.205) 9.921 1.099 ( 6.126 14.731 -2.447) 16.141 1.674 ( 8.640 9.421 -4.868) 13.678 2.608 ( -1.294 -2.157 4.519) 5.171 2.654 ( 6.803 -2.089 -5.167) 8.795 2.886 ( 9.704 7.758 7.990) 14.772 3.187 ( 1.054 -2.568 -0.650) 2.851 3.225 ( 0.330 -1.764 1.490) 2.333 3.463 ( 2.507 2.868 -1.425) 4.067 3.664 ( -5.144 -0.217 0.551) 5.178 3.782 ( -12.211 -5.242 -0.724) 13.308 4.255 ( -2.368 -2.995 -5.843) 6.980 ======================= Grid point 388 (136/231) ======================= q-point: ( 0.54 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 3.974 7.084 -1.607) 8.280 1.337 ( 6.325 13.123 -2.401) 14.764 1.907 ( 8.748 9.119 -0.708) 12.656 2.552 ( -3.328 -3.320 8.477) 9.694 2.755 ( 7.908 -1.933 -7.920) 11.358 2.985 ( -4.277 -4.574 -3.427) 7.139 3.154 ( -1.845 -1.144 4.275) 4.794 3.256 ( 2.143 1.496 6.521) 7.025 3.479 ( -5.724 5.162 -1.487) 7.850 3.532 ( -5.096 -0.544 -0.223) 5.130 3.661 ( 1.714 1.134 -4.272) 4.741 4.218 ( 1.954 -3.614 -1.130) 4.261 ======================= Grid point 389 (137/231) ======================= q-point: ( 0.62 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 3.546 4.819 -3.505) 6.935 1.531 ( 3.780 10.550 -3.356) 11.699 2.093 ( 3.302 5.084 -1.568) 6.262 2.487 ( -3.431 -3.603 7.110) 8.677 2.714 ( -3.257 -6.320 -3.809) 8.066 2.934 ( 4.990 1.883 -6.535) 8.435 3.077 ( -9.146 1.883 5.558) 10.867 3.282 ( -0.162 -1.378 1.618) 2.132 3.411 ( -6.120 3.782 1.482) 7.345 3.549 ( 3.490 1.349 1.097) 3.899 3.741 ( 4.990 1.932 -3.499) 6.393 4.223 ( 2.642 -3.350 1.581) 4.550 ======================= Grid point 390 (138/231) ======================= q-point: (-0.31 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 2.390 1.925 -4.513) 5.457 1.637 ( -0.014 6.757 -3.156) 7.458 2.069 ( -4.364 -1.296 -6.327) 7.795 2.415 ( -4.242 -0.970 3.741) 5.739 2.707 ( 4.892 -0.964 2.108) 5.414 2.915 ( -7.361 0.335 4.229) 8.496 3.071 ( 3.378 7.103 -5.497) 9.596 3.257 ( -2.286 -1.216 1.211) 2.858 3.354 ( -5.146 2.019 1.767) 5.803 3.615 ( 2.418 0.356 2.381) 3.412 3.799 ( 2.358 -1.015 -3.024) 3.967 4.264 ( 4.785 -2.177 3.257) 6.184 ======================= Grid point 391 (139/231) ======================= q-point: (-0.23 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 3.136 -0.480 -2.246) 3.887 1.634 ( -5.242 1.680 -0.390) 5.518 1.973 ( -1.048 -3.557 -3.080) 4.821 2.361 ( -5.114 5.288 -1.225) 7.458 2.696 ( -5.331 -0.527 1.031) 5.455 2.930 ( 6.919 -0.927 0.916) 7.041 3.114 ( -6.559 -2.445 -2.483) 7.427 3.220 ( -1.550 9.131 0.127) 9.263 3.294 ( -3.096 1.207 0.865) 3.434 3.654 ( 1.127 -0.394 2.237) 2.536 3.799 ( 0.929 -2.043 -1.359) 2.624 4.355 ( 6.840 -2.190 3.705) 8.081 ======================= Grid point 392 (140/231) ======================= q-point: (-0.15 0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 0.201 -3.940 1.665) 4.282 1.478 ( -10.915 -4.931 2.551) 12.246 1.963 ( 2.218 -1.931 0.694) 3.022 2.328 ( -6.442 8.709 -1.655) 10.959 2.624 ( -1.693 -0.175 -5.520) 5.776 2.875 ( -12.709 -2.935 -2.124) 13.215 3.031 ( 4.999 -2.454 -1.178) 5.692 3.219 ( -2.589 -1.629 5.043) 5.898 3.385 ( 3.462 12.593 -2.567) 13.310 3.641 ( -2.391 -1.501 0.255) 2.834 3.800 ( 1.688 -1.278 0.062) 2.118 4.466 ( 7.795 -2.883 3.173) 8.896 ======================= Grid point 398 (141/231) ======================= q-point: ( 0.31 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -0.000 18.473 1.735) 18.554 0.923 ( -0.000 11.102 6.515) 12.872 1.316 ( -0.000 17.561 4.277) 18.075 2.182 ( 0.000 -2.296 -4.694) 5.225 2.530 ( 0.000 2.728 -6.541) 7.087 2.953 ( -0.000 -1.032 10.199) 10.251 3.025 ( 0.000 0.272 -0.862) 0.904 3.175 ( -0.000 1.168 2.266) 2.549 3.197 ( 0.000 8.823 -7.742) 11.738 3.587 ( 0.000 1.344 -1.433) 1.965 4.199 ( -0.000 -13.070 2.895) 13.387 4.683 ( 0.000 -2.096 -5.848) 6.213 ======================= Grid point 399 (142/231) ======================= q-point: ( 0.38 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -0.777 14.516 -3.042) 14.852 1.047 ( -1.557 13.607 7.985) 15.854 1.480 ( 1.118 14.691 -5.974) 15.899 2.261 ( 10.355 -0.651 -2.815) 10.750 2.589 ( 4.753 5.216 0.955) 7.121 2.845 ( -8.170 -2.314 8.409) 11.951 3.089 ( 4.227 -2.744 -2.498) 5.625 3.213 ( 0.783 4.513 -1.204) 4.736 3.323 ( 5.661 5.457 0.277) 7.868 3.615 ( 3.241 -0.603 -0.050) 3.297 4.046 ( -3.257 -13.319 1.554) 13.799 4.559 ( -9.292 -1.735 -7.012) 11.769 ======================= Grid point 400 (143/231) ======================= q-point: ( 0.46 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -0.344 9.681 -3.452) 10.284 1.196 ( 0.430 16.070 6.751) 17.436 1.651 ( 5.077 14.341 -6.117) 16.396 2.405 ( 10.513 -2.857 -8.667) 13.921 2.706 ( -5.549 -3.365 8.526) 10.715 2.823 ( 9.336 7.790 8.244) 14.690 3.093 ( 1.912 -5.424 -2.288) 6.190 3.265 ( 0.129 4.780 0.077) 4.782 3.440 ( 3.075 3.368 -0.592) 4.599 3.670 ( 2.832 -0.755 -0.323) 2.948 3.861 ( -4.783 -10.779 1.344) 11.869 4.333 ( -11.496 -1.443 -7.183) 13.632 ======================= Grid point 401 (144/231) ======================= q-point: ( 0.54 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 0.693 9.079 0.282) 9.110 1.401 ( 2.798 15.904 3.795) 16.589 1.874 ( 6.907 12.525 -2.252) 14.479 2.525 ( 10.119 -2.568 -9.110) 13.856 2.609 ( -2.713 -4.821 6.429) 8.481 2.961 ( -1.983 -6.557 -2.028) 7.144 3.132 ( 6.778 4.617 5.941) 10.127 3.313 ( -0.579 4.797 3.951) 6.242 3.487 ( 0.376 0.270 -3.056) 3.091 3.654 ( -1.676 -0.114 -3.754) 4.113 3.711 ( -6.560 -1.581 1.476) 6.908 4.160 ( -3.018 -3.680 -3.068) 5.663 ======================= Grid point 402 (145/231) ======================= q-point: ( 0.62 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( -0.042 8.380 1.154) 8.459 1.598 ( 1.895 13.689 1.737) 13.928 2.083 ( 5.274 7.795 0.351) 9.418 2.517 ( -2.720 -3.126 2.682) 4.936 2.659 ( 5.018 -3.597 -5.615) 8.345 2.818 ( 1.143 -5.531 -5.625) 7.971 3.257 ( -1.539 5.911 5.056) 7.929 3.300 ( -5.527 -1.075 1.623) 5.860 3.496 ( 3.781 0.463 0.260) 3.818 3.591 ( -8.479 3.933 -0.126) 9.347 3.681 ( 2.941 2.644 -2.848) 4.873 4.125 ( 3.432 -5.723 0.972) 6.743 ======================= Grid point 403 (146/231) ======================= q-point: ( 0.69 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( -1.979 5.703 -0.445) 6.053 1.723 ( -1.134 9.383 0.719) 9.479 2.129 ( -4.581 -0.690 -2.387) 5.212 2.464 ( -1.577 0.370 -0.492) 1.692 2.619 ( 2.666 -2.175 -0.930) 3.564 2.950 ( 10.461 3.661 -3.489) 11.619 3.128 ( -10.130 -0.706 0.543) 10.169 3.314 ( -1.327 4.491 2.810) 5.462 3.491 ( -7.177 3.315 1.469) 8.041 3.577 ( 3.086 0.245 1.493) 3.437 3.737 ( 2.513 -0.190 -2.703) 3.696 4.151 ( 5.263 -5.339 2.392) 7.870 ======================= Grid point 404 (147/231) ======================= q-point: (-0.23 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -1.872 2.310 -1.472) 3.318 1.749 ( -4.347 4.692 1.939) 6.684 1.987 ( -5.765 -4.460 -1.205) 7.388 2.466 ( -1.759 7.277 -5.284) 9.163 2.696 ( 5.603 -1.337 1.102) 5.864 2.944 ( -8.758 -0.418 0.293) 8.772 3.135 ( 4.126 2.661 -1.400) 5.106 3.336 ( -2.099 7.883 -0.427) 8.168 3.401 ( -7.020 0.701 3.403) 7.833 3.624 ( 2.316 -0.620 1.948) 3.089 3.748 ( 1.497 -1.761 -2.507) 3.410 4.208 ( 6.794 -5.696 2.549) 9.225 ======================= Grid point 405 (148/231) ======================= q-point: (-0.15 0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 0.304 -0.743 -0.607) 1.006 1.639 ( -11.231 -3.042 4.373) 12.430 1.921 ( 1.222 -0.384 1.237) 1.781 2.500 ( -3.163 11.198 -7.244) 13.707 2.676 ( -6.212 -1.941 -1.300) 6.637 2.901 ( 5.631 -2.024 -1.389) 6.143 3.072 ( -10.898 0.196 1.606) 11.018 3.297 ( -5.881 -1.776 5.676) 8.364 3.444 ( 3.078 10.865 -3.587) 11.849 3.650 ( 0.305 -0.545 0.931) 1.121 3.753 ( 1.666 -1.239 -1.499) 2.560 4.283 ( 8.588 -6.800 1.669) 11.081 ======================= Grid point 412 (149/231) ======================= q-point: ( 0.38 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 0.000 9.420 -2.114) 9.654 1.166 ( 0.000 12.218 -3.100) 12.605 1.620 ( 0.000 15.347 -7.878) 17.251 2.179 ( -0.000 2.853 3.275) 4.343 2.607 ( -0.000 7.212 4.364) 8.430 2.938 ( -0.000 -8.310 12.030) 14.621 2.995 ( 0.000 -0.933 -4.635) 4.728 3.231 ( -0.000 2.268 3.103) 3.843 3.346 ( 0.000 10.306 -6.062) 11.957 3.569 ( -0.000 -3.533 1.845) 3.985 3.947 ( 0.000 -12.151 -0.733) 12.174 4.595 ( 0.000 -2.659 -7.379) 7.843 ======================= Grid point 413 (150/231) ======================= q-point: ( 0.46 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -1.379 6.492 -6.761) 9.474 1.315 ( 4.684 10.504 -0.531) 11.514 1.741 ( 0.703 15.612 -6.673) 16.993 2.257 ( 3.016 2.478 1.107) 4.057 2.778 ( 3.691 7.171 9.284) 12.298 2.799 ( -3.123 -5.202 8.332) 10.307 3.008 ( 2.313 -3.690 -3.274) 5.448 3.286 ( 1.987 2.330 2.352) 3.861 3.443 ( 1.708 7.887 -3.897) 8.961 3.566 ( 4.754 -5.983 2.449) 8.025 3.818 ( -2.614 -8.517 -2.375) 9.221 4.474 ( -8.100 -2.197 -7.386) 11.180 ======================= Grid point 414 (151/231) ======================= q-point: ( 0.54 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 2.991 5.958 -2.717) 7.199 1.519 ( 5.209 12.941 2.582) 14.187 1.903 ( 3.577 12.547 -3.156) 13.423 2.331 ( 5.139 0.863 -3.263) 6.148 2.645 ( -4.761 -6.306 6.361) 10.143 2.930 ( -1.651 -4.881 -2.243) 5.620 3.080 ( 8.628 7.721 6.972) 13.516 3.344 ( 1.945 1.647 2.100) 3.302 3.496 ( -0.716 2.706 -2.636) 3.845 3.632 ( 6.633 -3.529 0.642) 7.541 3.694 ( -2.705 -4.287 -2.066) 5.474 4.266 ( -11.031 -1.196 -5.771) 12.507 ======================= Grid point 415 (152/231) ======================= q-point: ( 0.62 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 3.388 6.673 1.034) 7.555 1.731 ( 2.060 14.024 4.819) 14.972 2.065 ( 4.985 5.601 1.011) 7.566 2.447 ( 10.210 -0.684 -5.389) 11.566 2.559 ( -3.304 -0.320 1.124) 3.505 2.788 ( -4.871 -7.507 -3.536) 9.622 3.271 ( 3.130 3.317 3.981) 6.054 3.417 ( 4.453 1.963 2.147) 5.319 3.444 ( -5.029 0.246 -0.829) 5.103 3.650 ( 0.455 1.631 -2.668) 3.160 3.702 ( 2.176 -0.927 0.579) 2.435 4.083 ( -6.157 -2.305 -2.089) 6.898 ======================= Grid point 416 (153/231) ======================= q-point: ( 0.69 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -0.770 5.468 1.616) 5.754 1.863 ( -2.588 10.592 4.546) 11.814 2.153 ( 0.891 -1.914 2.008) 2.914 2.494 ( -3.444 -0.011 -5.335) 6.350 2.556 ( 4.149 -1.568 -2.955) 5.329 2.771 ( 9.814 3.956 -2.346) 10.838 3.245 ( -4.996 -3.699 -0.805) 6.268 3.407 ( -2.663 5.429 4.150) 7.334 3.527 ( 4.190 1.767 0.622) 4.590 3.629 ( -4.650 -0.275 0.357) 4.672 3.718 ( -0.056 2.630 -2.215) 3.439 4.022 ( 2.796 -5.149 1.125) 5.966 ======================= Grid point 417 (154/231) ======================= q-point: (-0.23 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( -4.666 2.735 1.025) 5.504 1.888 ( -4.972 6.128 3.959) 8.829 2.046 ( -6.658 -6.343 0.372) 9.204 2.511 ( 3.938 3.521 -2.295) 5.760 2.605 ( 2.241 3.807 -5.292) 6.894 3.014 ( 9.455 3.018 -2.392) 10.209 3.102 ( -6.151 0.120 0.247) 6.157 3.431 ( -1.949 3.282 2.980) 4.843 3.517 ( -5.519 -1.904 1.926) 6.147 3.595 ( 1.343 0.069 1.687) 2.157 3.730 ( -0.550 3.193 -3.401) 4.697 4.046 ( 5.601 -6.684 1.732) 8.891 ======================= Grid point 418 (155/231) ======================= q-point: (-0.15 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -4.184 0.728 1.536) 4.516 1.813 ( -10.416 -2.346 4.953) 11.770 1.926 ( -1.144 0.621 1.751) 2.182 2.611 ( 0.333 9.759 -6.719) 11.853 2.673 ( 4.815 -0.134 -1.977) 5.207 2.890 ( -8.560 -3.105 -3.036) 9.599 3.205 ( -0.621 3.956 1.359) 4.229 3.384 ( -3.736 -5.829 4.916) 8.491 3.460 ( -0.635 4.948 -2.233) 5.465 3.627 ( 2.741 -1.145 2.523) 3.897 3.746 ( -0.895 4.168 -2.817) 5.109 4.083 ( 6.722 -7.319 0.757) 9.966 ======================= Grid point 426 (156/231) ======================= q-point: ( 0.46 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 0.000 1.732 -9.665) 9.819 1.264 ( 0.000 6.718 -6.116) 9.085 1.851 ( 0.000 12.895 -5.764) 14.125 2.330 ( -0.000 8.072 8.962) 12.061 2.786 ( -0.000 -12.462 10.726) 16.443 2.858 ( -0.000 11.472 9.580) 14.946 2.936 ( 0.000 -1.694 -6.521) 6.738 3.291 ( -0.000 2.095 2.024) 2.913 3.452 ( -0.000 -8.927 2.871) 9.378 3.502 ( 0.000 7.835 -3.863) 8.736 3.768 ( 0.000 -4.573 -4.313) 6.286 4.493 ( 0.000 -2.813 -7.327) 7.848 ======================= Grid point 427 (157/231) ======================= q-point: ( 0.54 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 1.328 2.421 -4.902) 5.626 1.434 ( 11.567 5.005 -6.331) 14.104 1.954 ( 1.384 7.925 -1.963) 8.281 2.399 ( -4.271 7.834 8.019) 11.996 2.672 ( -2.882 -6.666 6.540) 9.772 2.895 ( -0.601 -4.372 -5.367) 6.949 3.060 ( 6.273 10.876 7.280) 14.513 3.317 ( 0.795 -2.075 1.385) 2.618 3.430 ( 6.367 -6.790 3.897) 10.091 3.563 ( 0.116 6.098 -3.877) 7.227 3.703 ( -1.954 -1.772 -4.424) 5.151 4.388 ( -6.589 -1.992 -6.266) 9.309 ======================= Grid point 428 (158/231) ======================= q-point: ( 0.62 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 6.489 3.355 -0.037) 7.305 1.694 ( 14.117 5.831 -3.947) 15.775 2.036 ( 3.238 1.028 3.196) 4.664 2.402 ( -3.605 3.487 5.354) 7.337 2.641 ( -2.570 5.825 0.786) 6.416 2.783 ( -3.773 -6.349 -4.530) 8.664 3.265 ( 2.154 2.342 4.030) 5.135 3.312 ( 6.829 -1.912 0.044) 7.092 3.509 ( 2.740 -0.125 2.373) 3.627 3.588 ( 2.212 -0.599 -2.501) 3.392 3.672 ( -0.442 2.052 -1.907) 2.836 4.217 ( -9.620 -0.463 -4.178) 10.498 ======================= Grid point 429 (159/231) ======================= q-point: ( 0.69 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 4.928 2.283 0.925) 5.510 1.935 ( 7.695 4.256 -2.030) 9.025 2.112 ( 3.031 -1.013 5.605) 6.453 2.418 ( 3.151 0.492 1.377) 3.474 2.566 ( -5.856 -3.148 -3.202) 7.379 2.764 ( 0.449 10.587 -1.571) 10.713 3.232 ( 0.066 -6.422 0.444) 6.438 3.463 ( 5.036 2.327 -1.249) 5.687 3.514 ( -1.978 4.151 1.975) 5.005 3.641 ( 3.061 -2.315 -1.397) 4.085 3.685 ( 2.113 -0.663 1.264) 2.550 4.052 ( -8.179 0.374 -1.852) 8.394 ======================= Grid point 430 (160/231) ======================= q-point: ( 0.77 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( -0.409 -0.211 0.454) 0.647 2.019 ( -0.270 2.347 1.589) 2.848 2.070 ( -4.390 -6.020 -0.320) 7.457 2.445 ( 0.974 0.159 -0.938) 1.361 2.603 ( 6.270 5.416 -0.343) 8.292 2.915 ( 5.641 10.245 -0.866) 11.727 3.159 ( -2.409 -4.820 0.057) 5.389 3.482 ( -1.369 0.298 0.460) 1.475 3.559 ( 0.443 0.397 0.192) 0.625 3.588 ( -3.029 -3.500 0.234) 4.635 3.763 ( 3.741 3.461 -0.369) 5.110 3.951 ( -2.448 -2.597 0.059) 3.569 ======================= Grid point 431 (161/231) ======================= q-point: (-0.15 0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( -3.578 -1.432 1.102) 4.009 1.918 ( -5.542 -6.771 1.150) 8.825 2.011 ( -4.066 3.794 3.278) 6.455 2.513 ( 6.749 -0.171 -1.443) 6.903 2.714 ( -0.035 7.070 -3.972) 8.109 3.013 ( -7.524 1.046 -2.743) 8.076 3.148 ( 8.650 1.061 0.574) 8.734 3.409 ( -5.147 -3.967 2.409) 6.930 3.538 ( -1.932 1.808 0.443) 2.683 3.554 ( 2.173 -4.327 1.107) 4.967 3.824 ( -2.996 5.305 -2.271) 6.502 3.931 ( 5.183 -4.192 1.093) 6.755 ======================= Grid point 440 (162/231) ======================= q-point: ( 0.54 0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 0.000 -1.312 -6.353) 6.487 1.346 ( 0.000 5.194 -3.249) 6.127 1.987 ( -0.000 0.800 1.476) 1.679 2.569 ( -0.000 9.647 9.510) 13.546 2.649 ( -0.000 -3.344 4.463) 5.577 2.840 ( 0.000 -3.656 -7.987) 8.784 3.122 ( -0.000 6.324 4.089) 7.531 3.292 ( -0.000 -6.598 5.692) 8.714 3.333 ( -0.000 1.313 0.629) 1.456 3.606 ( 0.000 3.892 -3.547) 5.266 3.695 ( 0.000 0.251 -4.000) 4.008 4.403 ( 0.000 -1.938 -5.695) 6.016 ======================= Grid point 441 (163/231) ======================= q-point: ( 0.62 0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 5.662 0.291 -1.105) 5.776 1.489 ( 11.363 4.276 -1.838) 12.280 1.987 ( 1.811 -4.574 4.988) 7.006 2.564 ( -6.839 5.112 3.723) 9.315 2.738 ( -0.876 5.059 1.444) 5.334 2.759 ( 0.302 -1.369 -4.053) 4.289 3.156 ( 4.429 -8.532 0.004) 9.613 3.287 ( 0.381 3.972 2.643) 4.787 3.410 ( 5.725 0.093 1.547) 5.931 3.606 ( -1.341 1.396 -2.635) 3.269 3.698 ( -0.492 2.689 -1.316) 3.034 4.327 ( -5.311 -0.494 -4.306) 6.855 ======================= Grid point 442 (164/231) ======================= q-point: ( 0.69 0.54 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 7.922 -0.230 0.140) 7.926 1.749 ( 13.780 2.909 -2.575) 14.317 2.020 ( 5.408 -4.398 7.365) 10.140 2.493 ( -5.871 0.918 -0.787) 5.994 2.619 ( -5.278 -1.429 -1.742) 5.738 2.887 ( 0.243 12.751 2.124) 12.929 3.127 ( 3.122 -9.716 0.543) 10.220 3.376 ( 6.089 1.266 -2.630) 6.753 3.505 ( 6.408 -1.734 -0.002) 6.638 3.589 ( -2.228 2.101 0.107) 3.064 3.703 ( -1.444 1.037 0.570) 1.866 4.202 ( -8.360 1.189 -2.628) 8.844 ======================= Grid point 443 (165/231) ======================= q-point: (-0.23 -0.46 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 4.987 -2.395 -0.736) 5.581 1.925 ( 7.913 -0.908 -3.881) 8.860 2.051 ( -0.290 -7.690 -0.533) 7.714 2.486 ( 4.132 3.927 2.733) 6.322 2.560 ( -2.515 3.693 4.131) 6.085 2.994 ( -0.976 6.986 1.842) 7.291 3.103 ( 2.746 -3.162 0.011) 4.188 3.462 ( 3.835 -0.694 -3.450) 5.205 3.532 ( -0.079 -4.583 -1.318) 4.769 3.610 ( 0.266 1.630 -1.431) 2.185 3.697 ( 2.705 0.821 3.524) 4.518 4.061 ( -8.923 1.243 -1.346) 9.109 ======================= Grid point 454 (166/231) ======================= q-point: ( 0.62 0.62 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -0.000 1.626 2.245) 2.772 1.433 ( -0.000 4.108 1.966) 4.554 1.934 ( -0.000 -5.677 5.841) 8.145 2.679 ( 0.000 -6.368 -8.680) 10.765 2.723 ( -0.000 7.746 -1.439) 7.879 2.807 ( -0.000 7.721 7.533) 10.787 3.026 ( 0.000 -9.658 -0.309) 9.663 3.330 ( 0.000 -0.296 -0.050) 0.300 3.346 ( 0.000 -0.058 -0.791) 0.794 3.630 ( 0.000 2.538 -0.774) 2.654 3.729 ( -0.000 2.654 0.587) 2.719 4.360 ( 0.000 0.796 -3.632) 3.718 ======================= Grid point 455 (167/231) ======================= q-point: (-0.31 -0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 3.765 2.057 3.014) 5.243 1.575 ( 10.149 3.535 2.936) 11.141 1.932 ( 2.766 -3.237 6.478) 7.752 2.533 ( -4.602 -7.469 -7.296) 11.410 2.734 ( -4.716 5.866 -0.586) 7.550 2.956 ( 4.548 -2.956 3.884) 6.672 2.981 ( 3.592 3.586 0.085) 5.076 3.293 ( 1.346 -3.371 -2.658) 4.499 3.390 ( 4.710 -2.329 -1.656) 5.509 3.644 ( -1.337 2.595 -0.143) 2.923 3.744 ( -1.403 1.606 2.042) 2.952 4.324 ( -4.877 2.502 -2.620) 6.075 ======================= Grid point 456 (168/231) ======================= q-point: (-0.23 -0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 4.667 -0.528 0.693) 4.748 1.769 ( 8.609 -0.157 -2.211) 8.890 1.971 ( 1.665 -4.860 2.508) 5.717 2.430 ( 3.017 -1.347 1.943) 3.832 2.701 ( -4.991 4.910 -0.041) 7.001 2.937 ( 2.745 -9.003 1.852) 9.593 3.125 ( 1.626 7.702 0.597) 7.894 3.337 ( 7.796 -1.449 -0.942) 7.985 3.435 ( 4.567 -4.400 -3.509) 7.248 3.636 ( -1.636 1.899 -0.387) 2.536 3.725 ( -2.445 0.656 2.167) 3.333 4.228 ( -8.767 2.716 -1.664) 9.327 ======================= Grid point 468 (169/231) ======================= q-point: (-0.31 -0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( -0.000 6.164 5.559) 8.301 1.519 ( -0.000 1.839 5.584) 5.879 1.913 ( -0.000 0.017 5.893) 5.893 2.467 ( 0.000 -8.978 -8.862) 12.615 2.760 ( 0.000 -7.179 -1.492) 7.333 2.958 ( 0.000 8.091 -3.008) 8.632 2.977 ( -0.000 4.937 5.953) 7.734 3.220 ( 0.000 -9.146 -1.692) 9.301 3.320 ( 0.000 -1.603 -2.019) 2.578 3.674 ( 0.000 1.405 -0.968) 1.706 3.783 ( -0.000 1.468 2.985) 3.326 4.392 ( 0.000 4.267 -2.394) 4.893 ======================= Grid point 469 (170/231) ======================= q-point: (-0.23 -0.31 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( -1.647 3.855 3.572) 5.507 1.624 ( 7.145 -1.593 1.700) 7.516 1.943 ( -0.160 0.093 3.265) 3.270 2.364 ( 2.020 -4.670 -2.154) 5.525 2.707 ( 2.338 -7.132 -0.989) 7.570 2.933 ( -4.895 5.000 0.678) 7.029 3.105 ( 1.964 -6.560 -1.016) 6.923 3.205 ( 9.099 4.532 2.464) 10.460 3.317 ( 2.573 -3.363 -3.219) 5.319 3.669 ( -0.947 0.242 -0.973) 1.379 3.782 ( -2.252 0.710 2.128) 3.179 4.383 ( -5.615 4.721 -2.176) 7.652 ======================= Grid point 482 (171/231) ======================= q-point: (-0.23 -0.23 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -0.000 3.202 0.356) 3.222 1.534 ( -0.000 -4.854 3.424) 5.940 1.981 ( -0.000 2.510 3.194) 4.062 2.263 ( 0.000 -6.108 -4.065) 7.337 2.624 ( -0.000 -3.927 1.505) 4.205 2.972 ( 0.000 -13.239 0.344) 13.243 3.069 ( -0.000 1.460 3.230) 3.545 3.162 ( -0.000 11.081 -0.756) 11.107 3.264 ( 0.000 -2.421 -2.195) 3.268 3.667 ( 0.000 -1.553 -0.697) 1.702 3.812 ( -0.000 0.401 0.913) 0.997 4.477 ( 0.000 5.639 -2.840) 6.313 ======================= Grid point 553 (172/231) ======================= q-point: ( 0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( -0.000 -0.000 16.491) 16.491 0.527 ( -0.000 -0.000 16.491) 16.491 0.787 ( -0.000 -0.000 25.122) 25.122 2.368 ( 0.000 0.000 -10.475) 10.475 2.368 ( 0.000 0.000 -10.475) 10.475 2.916 ( -0.000 -0.000 5.878) 5.878 2.916 ( -0.000 -0.000 5.878) 5.878 3.094 ( 0.000 0.000 -12.787) 12.787 3.207 ( 0.000 0.000 -0.023) 0.023 3.207 ( 0.000 -0.000 -0.023) 0.023 4.438 ( -0.000 -0.000 7.135) 7.135 4.809 ( 0.000 0.000 -2.636) 2.636 ======================= Grid point 554 (173/231) ======================= q-point: ( 0.31 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 0.572 0.330 14.548) 14.563 0.631 ( 1.611 0.930 17.916) 18.012 1.047 ( 12.686 7.324 9.820) 17.636 2.302 ( 1.972 1.138 -5.728) 6.164 2.439 ( 4.843 2.796 -10.935) 12.282 2.840 ( -4.567 -2.637 6.461) 8.340 3.022 ( 2.442 1.410 -10.192) 10.575 3.150 ( 8.257 4.767 5.379) 10.947 3.245 ( 1.539 0.889 0.432) 1.829 3.429 ( 13.397 7.735 -10.071) 18.459 4.409 ( -4.878 -2.816 5.606) 7.947 4.684 ( -9.160 -5.288 -2.622) 10.897 ======================= Grid point 555 (174/231) ======================= q-point: ( 0.38 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 7.017 4.051 8.638) 11.844 0.747 ( 4.184 2.416 11.556) 12.526 1.305 ( 10.030 5.791 -5.664) 12.893 2.450 ( 10.764 6.215 5.477) 13.582 2.517 ( 5.210 3.008 -10.829) 12.387 2.759 ( -4.430 -2.558 6.986) 8.659 3.058 ( 3.946 2.278 -10.479) 11.427 3.276 ( 1.072 0.619 0.606) 1.378 3.337 ( 5.539 3.198 5.867) 8.679 3.627 ( 6.679 3.856 -4.811) 9.090 4.240 ( -11.999 -6.928 4.331) 14.516 4.448 ( -9.257 -5.344 -5.627) 12.079 ======================= Grid point 556 (175/231) ======================= q-point: ( 0.46 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 10.745 6.204 3.232) 12.821 0.879 ( 5.519 3.186 3.034) 7.058 1.509 ( 10.642 6.144 -6.103) 13.720 2.604 ( 5.191 2.997 -9.200) 10.981 2.692 ( -3.214 -1.856 6.646) 7.612 2.757 ( 12.865 7.427 9.624) 17.700 3.126 ( 4.237 2.446 -6.760) 8.345 3.298 ( 0.716 0.413 0.655) 1.055 3.422 ( 1.458 0.842 0.740) 1.839 3.690 ( -1.289 -0.744 0.454) 1.557 3.915 ( -16.163 -9.332 -0.049) 18.663 4.285 ( -3.560 -2.055 -3.992) 5.730 ======================= Grid point 557 (176/231) ======================= q-point: ( 0.54 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 6.485 3.744 -1.291) 7.599 1.123 ( 11.212 6.473 -0.590) 12.960 1.751 ( 11.651 6.727 -1.114) 13.499 2.629 ( -2.905 -1.677 8.369) 9.017 2.719 ( 5.824 3.362 -9.062) 11.284 2.995 ( 3.169 1.829 3.767) 5.251 3.191 ( 1.639 0.946 0.512) 1.960 3.313 ( 0.445 0.257 0.847) 0.991 3.387 ( -4.855 -2.803 -4.309) 7.071 3.565 ( -5.954 -3.438 3.891) 7.900 3.659 ( -4.068 -2.349 -4.642) 6.604 4.251 ( 0.192 0.111 0.045) 0.226 ======================= Grid point 558 (177/231) ======================= q-point: ( 0.62 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 6.034 3.484 -3.766) 7.921 1.349 ( 9.207 5.316 -3.400) 11.162 1.990 ( 8.543 4.932 0.393) 9.872 2.581 ( -3.979 -2.297 9.592) 10.635 2.831 ( 6.359 3.671 -8.260) 11.052 2.844 ( -11.041 -6.375 -6.417) 14.273 3.128 ( -6.019 -3.475 4.269) 8.156 3.322 ( -0.013 -0.008 1.310) 1.311 3.359 ( -1.291 -0.746 3.026) 3.374 3.524 ( 2.201 1.271 0.276) 2.557 3.677 ( 4.984 2.878 -3.565) 6.770 4.262 ( 0.282 0.163 2.200) 2.224 ======================= Grid point 559 (178/231) ======================= q-point: ( 0.69 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 4.473 2.583 -5.781) 7.752 1.505 ( 5.871 3.389 -5.302) 8.606 2.058 ( -1.853 -1.070 -6.450) 6.796 2.504 ( -5.650 -3.262 9.290) 11.352 2.713 ( 1.894 1.093 -0.342) 2.214 2.942 ( 5.498 3.174 -6.480) 9.071 2.973 ( -8.250 -4.763 5.178) 10.842 3.316 ( -2.667 -1.540 0.606) 3.139 3.319 ( -0.766 -0.442 1.915) 2.110 3.602 ( 2.998 1.731 2.177) 4.089 3.776 ( 3.756 2.169 -3.721) 5.715 4.287 ( 1.597 0.922 3.430) 3.894 ======================= Grid point 560 (179/231) ======================= q-point: (-0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 4.182 2.414 -4.695) 6.735 1.574 ( 1.665 0.961 -5.685) 6.001 1.981 ( -0.938 -0.541 -8.128) 8.200 2.388 ( -6.905 -3.987 7.713) 11.093 2.738 ( -5.347 -3.087 3.047) 6.885 2.928 ( 6.631 3.828 3.098) 8.259 3.028 ( 3.562 2.057 -4.795) 6.317 3.216 ( -6.875 -3.969 -0.838) 7.982 3.299 ( -1.586 -0.916 2.329) 2.963 3.658 ( 1.358 0.784 2.242) 2.736 3.811 ( 0.695 0.401 -2.728) 2.844 4.363 ( 4.037 2.331 3.572) 5.873 ======================= Grid point 567 (180/231) ======================= q-point: ( 0.31 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -0.000 6.664 12.915) 14.533 0.762 ( -0.000 8.258 10.840) 13.627 1.061 ( -0.000 11.057 14.130) 17.941 2.221 ( 0.000 -3.620 -7.416) 8.253 2.422 ( 0.000 5.984 -8.997) 10.806 2.944 ( -0.000 2.429 1.628) 2.924 3.009 ( -0.000 1.809 2.294) 2.921 3.048 ( 0.000 3.805 -5.307) 6.530 3.176 ( -0.000 -0.803 0.775) 1.116 3.446 ( 0.000 13.194 -5.774) 14.402 4.420 ( -0.000 -7.199 5.693) 9.178 4.723 ( 0.000 -4.323 -3.993) 5.885 ======================= Grid point 568 (181/231) ======================= q-point: ( 0.38 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -0.350 12.138 6.542) 13.793 0.853 ( -2.250 9.298 13.174) 16.280 1.234 ( 4.134 9.339 -2.092) 10.426 2.271 ( 10.330 -1.191 -2.720) 10.748 2.481 ( 3.279 6.076 -4.391) 8.182 2.873 ( -7.453 0.878 6.528) 9.946 3.025 ( 1.288 6.074 -10.321) 12.044 3.181 ( 5.837 -3.520 -1.723) 7.031 3.272 ( 8.479 3.279 6.557) 11.209 3.561 ( 3.943 6.654 -4.489) 8.943 4.306 ( -4.648 -11.172 4.496) 12.908 4.576 ( -10.223 -2.987 -5.515) 11.993 ======================= Grid point 569 (182/231) ======================= q-point: ( 0.46 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 2.979 12.438 0.764) 12.813 0.944 ( -2.754 10.810 11.128) 15.757 1.399 ( 8.030 9.216 -7.245) 14.210 2.429 ( 10.549 -2.299 -8.774) 13.912 2.671 ( 9.737 8.453 7.766) 15.052 2.784 ( -5.539 -0.116 7.337) 9.194 3.091 ( 2.468 6.652 -9.036) 11.489 3.217 ( 3.944 -4.475 -1.580) 6.171 3.414 ( 3.131 1.506 3.779) 5.133 3.667 ( 3.652 1.543 -1.148) 4.127 4.082 ( -10.757 -10.647 2.948) 15.420 4.345 ( -9.756 -2.576 -5.629) 11.554 ======================= Grid point 570 (183/231) ======================= q-point: ( 0.54 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 1.662 8.376 1.274) 8.634 1.104 ( 3.745 14.726 3.919) 15.692 1.639 ( 10.486 10.171 -2.562) 14.831 2.544 ( 9.768 -1.944 -10.325) 14.346 2.704 ( -3.872 -2.259 8.087) 9.246 2.959 ( 7.927 6.439 6.797) 12.267 3.155 ( 2.650 -0.708 -5.729) 6.352 3.230 ( 2.614 -0.287 -0.032) 2.630 3.456 ( -0.046 2.125 -0.534) 2.192 3.663 ( -3.255 -1.660 -0.668) 3.714 3.775 ( -15.470 -4.612 -0.791) 16.162 4.225 ( -0.109 -3.417 -0.209) 3.425 ======================= Grid point 571 (184/231) ======================= q-point: ( 0.62 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 1.996 7.703 0.752) 7.993 1.324 ( 4.508 13.621 -0.198) 14.349 1.906 ( 9.573 9.026 0.579) 13.170 2.620 ( 0.047 -4.279 3.238) 5.366 2.685 ( 6.294 -1.124 -4.140) 7.617 2.939 ( -7.474 -7.432 -6.232) 12.245 3.180 ( 0.318 2.522 0.841) 2.677 3.306 ( 0.735 1.098 3.946) 4.161 3.469 ( -1.079 5.013 0.086) 5.129 3.532 ( -8.018 -0.927 -0.634) 8.096 3.629 ( 1.780 1.273 -2.069) 3.012 4.226 ( 2.725 -3.761 2.733) 5.389 ======================= Grid point 572 (185/231) ======================= q-point: ( 0.69 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 1.320 5.761 -1.917) 6.213 1.502 ( 2.330 11.655 -2.634) 12.174 2.070 ( 0.470 3.548 -3.233) 4.823 2.554 ( -2.182 -5.867 6.416) 8.964 2.681 ( -1.587 -4.338 -2.303) 5.162 2.867 ( 6.514 3.638 -7.345) 10.470 3.125 ( -9.736 0.487 4.033) 10.550 3.294 ( -0.033 -1.289 0.937) 1.594 3.421 ( -5.470 3.792 0.539) 6.678 3.565 ( 3.849 1.470 2.008) 4.583 3.710 ( 4.694 2.155 -2.753) 5.853 4.247 ( 3.060 -3.455 3.465) 5.771 ======================= Grid point 573 (186/231) ======================= q-point: (-0.23 0.31 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 1.476 3.117 -4.164) 5.407 1.606 ( -0.778 8.976 -3.453) 9.649 2.000 ( -4.743 0.381 -7.648) 9.007 2.466 ( -4.516 -5.343 6.577) 9.602 2.724 ( 6.593 -0.821 1.437) 6.797 2.951 ( -8.571 -0.533 3.027) 9.106 3.018 ( 4.667 7.592 -5.637) 10.545 3.271 ( -3.195 -0.923 1.864) 3.813 3.372 ( -4.934 2.454 1.976) 5.855 3.635 ( 2.727 0.308 1.693) 3.224 3.770 ( 2.531 -0.585 -3.089) 4.037 4.296 ( 4.995 -2.420 3.287) 6.451 ======================= Grid point 581 (187/231) ======================= q-point: ( 0.38 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -0.000 14.698 4.575) 15.394 0.964 ( -0.000 8.150 2.010) 8.394 1.330 ( -0.000 12.113 -1.651) 12.225 2.157 ( 0.000 0.077 -0.555) 0.560 2.496 ( -0.000 5.740 -0.487) 5.760 3.005 ( 0.000 -1.289 -3.004) 3.269 3.013 ( -0.000 3.858 -0.147) 3.861 3.153 ( -0.000 6.618 1.256) 6.736 3.202 ( -0.000 1.695 3.160) 3.586 3.574 ( 0.000 3.509 -1.242) 3.722 4.226 ( -0.000 -14.643 2.901) 14.928 4.620 ( 0.000 -2.864 -7.319) 7.859 ======================= Grid point 582 (188/231) ======================= q-point: ( 0.46 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -1.673 11.103 -2.735) 11.557 1.109 ( 2.503 10.555 4.782) 11.855 1.419 ( -0.038 13.819 -6.750) 15.380 2.235 ( 6.660 -0.045 -2.085) 6.979 2.630 ( 7.138 8.355 7.108) 13.087 2.911 ( -6.937 -1.769 5.060) 8.766 3.059 ( 2.497 -0.444 -3.988) 4.726 3.175 ( -0.227 6.856 -4.828) 8.389 3.354 ( 7.068 1.525 4.848) 8.706 3.618 ( 2.913 0.766 0.701) 3.092 4.062 ( -2.676 -15.015 1.750) 15.352 4.486 ( -9.242 -2.052 -8.180) 12.511 ======================= Grid point 583 (189/231) ======================= q-point: ( 0.54 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 1.951 9.072 -3.404) 9.884 1.264 ( 0.530 14.164 6.561) 15.619 1.601 ( 6.300 15.007 -4.186) 16.805 2.328 ( 7.809 -1.827 -6.963) 10.621 2.782 ( -5.804 -3.797 7.304) 10.072 2.904 ( 9.051 7.484 8.366) 14.419 3.063 ( 2.359 -3.871 -3.784) 5.905 3.243 ( 1.041 7.971 -3.994) 8.976 3.449 ( 2.281 0.594 1.851) 2.997 3.665 ( 1.058 -1.058 -0.722) 1.661 3.880 ( -3.839 -11.672 2.515) 12.541 4.268 ( -9.939 -1.418 -6.286) 11.845 ======================= Grid point 584 (190/231) ======================= q-point: ( 0.62 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 2.379 9.116 0.097) 9.422 1.446 ( 0.738 16.457 5.431) 17.346 1.858 ( 8.283 12.767 -0.919) 15.247 2.437 ( 10.355 -1.815 -8.857) 13.746 2.672 ( -3.643 -6.044 6.234) 9.416 2.933 ( -3.802 -7.886 -3.655) 9.487 3.179 ( 5.682 6.378 3.243) 9.137 3.338 ( 1.651 6.382 1.494) 6.759 3.468 ( 0.065 -0.998 -1.094) 1.482 3.624 ( -1.477 -0.618 -2.301) 2.804 3.719 ( -8.466 -1.171 0.019) 8.547 4.147 ( 0.066 -4.465 0.336) 4.478 ======================= Grid point 585 (191/231) ======================= q-point: ( 0.69 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( -0.502 8.631 1.179) 8.726 1.620 ( -0.468 15.223 2.925) 15.509 2.079 ( 4.419 7.884 -1.158) 9.112 2.517 ( 0.720 -4.576 -3.749) 5.959 2.632 ( 4.648 -3.808 0.694) 6.049 2.769 ( -0.777 -4.559 -4.184) 6.236 3.293 ( 1.294 4.460 2.014) 5.062 3.307 ( -8.433 -0.122 0.471) 8.447 3.506 ( 3.890 0.586 1.606) 4.249 3.584 ( -7.068 4.153 -1.162) 8.280 3.660 ( 2.528 2.661 -1.248) 3.877 4.144 ( 4.242 -6.282 2.940) 8.130 ======================= Grid point 586 (192/231) ======================= q-point: ( 0.77 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( -3.483 6.443 -0.003) 7.324 1.732 ( -2.600 11.460 1.269) 11.819 2.086 ( -6.122 1.692 -6.285) 8.935 2.475 ( -0.162 -3.928 2.303) 4.556 2.613 ( 3.417 -2.811 -0.259) 4.433 2.915 ( 11.569 5.224 -3.603) 13.195 3.131 ( -10.364 -1.783 -0.115) 10.517 3.345 ( -2.111 4.981 3.554) 6.473 3.501 ( -6.001 3.970 0.803) 7.240 3.587 ( 3.271 -0.123 0.637) 3.334 3.715 ( 2.137 -0.274 -1.943) 2.901 4.176 ( 5.472 -5.853 2.823) 8.495 ======================= Grid point 595 (193/231) ======================= q-point: ( 0.46 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 0.000 7.537 -5.360) 9.248 1.129 ( 0.000 8.314 -4.826) 9.613 1.540 ( 0.000 14.722 -8.317) 16.909 2.228 ( -0.000 5.064 6.975) 8.619 2.671 ( -0.000 9.563 8.655) 12.898 2.947 ( 0.000 -1.669 -5.497) 5.745 3.038 ( -0.000 -5.347 8.113) 9.717 3.258 ( -0.000 1.967 2.629) 3.283 3.297 ( 0.000 9.017 -3.422) 9.644 3.592 ( -0.000 -2.367 2.900) 3.743 3.937 ( 0.000 -14.211 -1.371) 14.277 4.516 ( 0.000 -2.432 -9.200) 9.516 ======================= Grid point 596 (194/231) ======================= q-point: ( 0.54 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -0.220 6.384 -6.115) 8.843 1.290 ( 8.666 7.587 -4.585) 12.397 1.683 ( 1.892 16.276 -5.489) 17.281 2.288 ( -1.699 5.157 5.453) 7.695 2.855 ( -5.593 -6.063 2.408) 8.593 2.873 ( 6.936 10.178 10.222) 16.006 2.990 ( 0.836 -5.545 0.609) 5.641 3.292 ( 0.701 5.233 -1.543) 5.501 3.419 ( 3.625 4.822 -0.761) 6.081 3.594 ( 3.787 -5.237 3.430) 7.317 3.794 ( -1.547 -10.653 -2.506) 11.052 4.397 ( -7.644 -1.485 -8.586) 11.591 ======================= Grid point 597 (195/231) ======================= q-point: ( 0.62 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 4.750 7.041 -1.639) 8.650 1.525 ( 9.461 10.320 -1.343) 14.065 1.875 ( 4.749 13.754 -2.604) 14.782 2.325 ( 0.032 4.275 1.861) 4.662 2.700 ( -5.316 -7.295 4.487) 10.080 2.906 ( -2.334 -6.658 -2.227) 7.399 3.143 ( 8.039 7.950 5.972) 12.787 3.356 ( 2.347 2.750 0.270) 3.626 3.473 ( -0.902 2.512 -1.824) 3.233 3.627 ( 1.469 -1.778 -1.556) 2.782 3.692 ( 2.615 -7.686 1.564) 8.267 4.212 ( -9.461 -0.547 -5.562) 10.989 ======================= Grid point 598 (196/231) ======================= q-point: ( 0.69 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 3.983 7.096 0.392) 8.147 1.765 ( 4.593 12.461 2.060) 13.439 2.068 ( 5.173 7.660 -0.072) 9.243 2.412 ( 6.013 3.597 -1.974) 7.279 2.573 ( -3.804 -4.944 1.176) 6.348 2.760 ( -4.413 -7.199 -1.877) 8.650 3.297 ( 1.428 1.723 1.418) 2.649 3.428 ( 3.607 -0.518 0.384) 3.664 3.443 ( -2.425 3.708 0.233) 4.436 3.631 ( 1.030 2.022 -1.212) 2.572 3.708 ( 0.605 -0.760 0.353) 1.034 4.069 ( -3.530 -2.965 -0.816) 4.681 ======================= Grid point 599 (197/231) ======================= q-point: ( 0.77 0.46 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( -0.723 5.478 0.408) 5.541 1.905 ( -2.504 10.261 4.000) 11.294 2.151 ( -0.648 0.063 -2.344) 2.433 2.447 ( -1.353 0.697 -4.357) 4.615 2.546 ( 2.200 -3.935 0.726) 4.566 2.758 ( 9.348 4.903 -0.333) 10.561 3.237 ( -5.282 -3.488 -0.701) 6.368 3.442 ( -1.738 4.942 3.109) 6.091 3.527 ( 4.299 1.357 -0.712) 4.564 3.633 ( -3.740 0.617 0.521) 3.826 3.699 ( -1.070 2.290 -1.728) 3.062 4.035 ( 3.804 -5.884 1.685) 7.207 ======================= Grid point 609 (198/231) ======================= q-point: ( 0.54 0.54 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 0.000 1.696 -9.618) 9.766 1.207 ( 0.000 7.348 -5.724) 9.314 1.802 ( 0.000 14.873 -4.463) 15.528 2.421 ( -0.000 8.532 10.065) 13.195 2.870 ( 0.000 -2.247 -7.292) 7.630 2.886 ( -0.000 -10.702 9.936) 14.603 2.956 ( -0.000 7.622 11.113) 13.476 3.307 ( -0.000 1.651 1.338) 2.125 3.441 ( 0.000 5.699 -4.630) 7.343 3.506 ( -0.000 -6.236 4.152) 7.491 3.722 ( 0.000 -5.097 -5.160) 7.253 4.418 ( 0.000 -1.737 -8.435) 8.612 ======================= Grid point 610 (199/231) ======================= q-point: ( 0.62 0.54 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 3.831 3.564 -3.712) 6.416 1.376 ( 11.774 6.064 -5.502) 14.341 1.935 ( 1.874 10.942 -2.076) 11.293 2.481 ( -5.657 8.158 9.180) 13.521 2.730 ( -4.477 -7.214 4.060) 9.411 2.851 ( 0.572 -7.110 -2.574) 7.584 3.124 ( 5.425 8.616 6.001) 11.819 3.328 ( 0.697 -1.852 0.819) 2.141 3.468 ( 6.588 -7.240 3.841) 10.516 3.526 ( -0.106 6.318 -3.762) 7.354 3.662 ( -1.256 -1.221 -4.122) 4.479 4.325 ( -6.039 -0.828 -6.680) 9.044 ======================= Grid point 611 (200/231) ======================= q-point: ( 0.69 0.54 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 7.387 3.778 -0.524) 8.314 1.654 ( 14.814 5.944 -4.135) 16.489 2.062 ( 4.076 4.981 2.323) 6.842 2.462 ( -4.972 2.274 6.766) 8.698 2.646 ( -5.037 2.860 -0.624) 5.825 2.752 ( -2.626 -5.153 -1.093) 5.885 3.291 ( 0.286 -1.526 1.631) 2.251 3.314 ( 7.611 -0.499 -0.168) 7.629 3.519 ( -0.516 1.806 -0.472) 1.937 3.575 ( 5.743 -2.215 0.166) 6.157 3.658 ( 0.540 2.818 -0.733) 2.961 4.178 ( -8.633 0.279 -4.066) 9.547 ======================= Grid point 623 (201/231) ======================= q-point: ( 0.62 0.62 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 0.000 1.777 -3.125) 3.595 1.325 ( -0.000 7.040 -1.063) 7.119 1.996 ( -0.000 4.801 0.344) 4.813 2.657 ( -0.000 8.641 8.762) 12.306 2.703 ( -0.000 -8.192 6.918) 10.723 2.762 ( 0.000 -3.641 -8.180) 8.953 3.150 ( -0.000 1.150 1.831) 2.162 3.336 ( -0.000 0.844 -0.074) 0.848 3.342 ( -0.000 -4.668 4.552) 6.520 3.571 ( 0.000 4.040 -3.718) 5.490 3.663 ( 0.000 2.346 -2.421) 3.371 4.347 ( 0.000 -0.717 -5.918) 5.961 ======================= Grid point 624 (202/231) ======================= q-point: (-0.31 -0.38 -0.77) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 5.678 2.150 0.240) 6.076 1.485 ( 10.204 6.379 0.790) 12.060 2.033 ( 2.365 -1.670 4.524) 5.371 2.586 ( -6.332 -0.004 0.235) 6.337 2.691 ( -1.933 -4.341 -4.770) 6.733 2.799 ( 0.893 8.557 6.684) 10.894 3.151 ( 4.658 -8.372 -1.461) 9.692 3.299 ( -0.556 0.975 0.118) 1.128 3.421 ( 5.845 -1.455 0.606) 6.053 3.584 ( -0.948 3.135 -2.048) 3.863 3.694 ( -0.342 4.141 0.553) 4.192 4.285 ( -4.920 0.487 -4.404) 6.621 ======================= Grid point 637 (203/231) ======================= q-point: (-0.31 -0.31 -0.77) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -0.000 3.947 4.639) 6.091 1.461 ( -0.000 5.675 3.937) 6.907 1.995 ( -0.000 -4.736 6.718) 8.220 2.593 ( 0.000 -6.756 -9.373) 11.554 2.714 ( -0.000 5.575 -0.516) 5.599 2.878 ( -0.000 7.252 7.217) 10.231 3.011 ( 0.000 -9.783 -2.814) 10.180 3.324 ( 0.000 -2.643 -0.982) 2.819 3.335 ( 0.000 -0.496 -1.429) 1.512 3.620 ( 0.000 3.431 -1.511) 3.749 3.744 ( -0.000 3.908 2.685) 4.741 4.323 ( 0.000 1.664 -3.979) 4.313 ======================= Grid point 736 (204/231) ======================= q-point: ( 0.31 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -0.000 -0.000 13.596) 13.596 0.670 ( -0.000 -0.000 13.596) 13.596 1.007 ( -0.000 -0.000 21.249) 21.249 2.274 ( 0.000 0.000 -9.288) 9.288 2.274 ( 0.000 0.000 -9.288) 9.288 2.965 ( -0.000 -0.000 4.469) 4.469 2.965 ( -0.000 -0.000 4.469) 4.469 2.971 ( 0.000 0.000 -12.781) 12.781 3.207 ( 0.000 -0.000 -0.110) 0.110 3.207 ( 0.000 -0.000 -0.110) 0.110 4.507 ( -0.000 -0.000 7.156) 7.156 4.780 ( 0.000 0.000 -3.440) 3.440 ======================= Grid point 737 (205/231) ======================= q-point: ( 0.38 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( -0.623 -0.360 13.416) 13.435 0.793 ( 2.491 1.438 15.757) 16.017 1.116 ( 4.061 2.345 4.757) 6.680 2.269 ( 6.061 3.499 -1.215) 7.103 2.338 ( 4.563 2.634 -10.419) 11.675 2.897 ( -4.140 -2.390 5.532) 7.312 2.917 ( 1.605 0.926 -10.989) 11.144 3.207 ( 10.225 5.903 5.940) 13.217 3.246 ( 1.692 0.977 -0.278) 1.974 3.340 ( 11.786 6.805 -8.714) 16.160 4.466 ( -5.563 -3.212 6.208) 8.933 4.656 ( -9.450 -5.456 -3.412) 11.433 ======================= Grid point 738 (206/231) ======================= q-point: ( 0.46 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 4.581 2.645 10.126) 11.424 0.872 ( 0.222 0.128 14.161) 14.163 1.237 ( 8.668 5.005 -8.279) 12.990 2.413 ( 5.249 3.031 -10.965) 12.529 2.514 ( 13.280 7.667 7.389) 17.022 2.822 ( -4.015 -2.318 6.425) 7.923 2.956 ( 4.662 2.692 -10.297) 11.619 3.278 ( 1.214 0.701 -0.308) 1.435 3.378 ( 3.968 2.291 2.158) 5.065 3.579 ( 9.594 5.539 -4.735) 12.048 4.279 ( -13.700 -7.910 3.413) 16.184 4.411 ( -8.986 -5.188 -1.932) 10.554 ======================= Grid point 739 (207/231) ======================= q-point: ( 0.54 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 8.510 4.913 5.804) 11.413 0.927 ( 2.481 1.433 6.876) 7.449 1.462 ( 12.535 7.237 -3.529) 14.898 2.505 ( 6.030 3.482 -10.923) 12.953 2.762 ( -3.265 -1.885 7.467) 8.365 2.837 ( 12.099 6.985 6.294) 15.323 3.056 ( 6.547 3.780 -6.608) 10.041 3.300 ( 0.898 0.518 -0.217) 1.059 3.413 ( -0.575 -0.332 -3.080) 3.151 3.683 ( 0.187 0.108 -1.882) 1.895 3.911 ( -17.457 -10.079 -0.420) 20.162 4.282 ( -2.889 -1.668 3.366) 4.739 ======================= Grid point 740 (208/231) ======================= q-point: ( 0.62 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 4.497 2.596 3.321) 6.164 1.130 ( 9.403 5.429 1.993) 11.039 1.750 ( 12.872 7.431 0.934) 14.892 2.615 ( 6.606 3.814 -9.765) 12.391 2.721 ( -2.679 -1.547 8.089) 8.660 3.006 ( -1.131 -0.653 -1.611) 2.074 3.157 ( 1.544 0.891 -7.533) 7.741 3.318 ( 0.719 0.415 0.127) 0.840 3.369 ( 1.128 0.651 0.817) 1.538 3.591 ( -9.333 -5.388 -1.398) 10.867 3.630 ( -2.258 -1.304 1.409) 2.964 4.276 ( 0.178 0.103 5.027) 5.031 ======================= Grid point 741 (209/231) ======================= q-point: ( 0.69 0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 4.133 2.386 -0.588) 4.808 1.326 ( 7.750 4.474 -1.269) 9.038 1.995 ( 6.906 3.987 0.397) 7.984 2.668 ( -3.299 -1.905 8.351) 9.179 2.752 ( 6.646 3.837 -7.933) 11.038 2.775 ( -10.055 -5.805 -7.839) 14.009 3.154 ( -2.893 -1.670 1.159) 3.536 3.332 ( 0.338 0.195 0.729) 0.827 3.370 ( -3.167 -1.828 -0.978) 3.785 3.539 ( 3.375 1.949 2.716) 4.750 3.655 ( 4.010 2.315 -0.833) 4.705 4.296 ( 0.127 0.073 4.738) 4.740 ======================= Grid point 750 (210/231) ======================= q-point: ( 0.38 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -0.000 3.474 13.622) 14.058 0.843 ( -0.000 5.648 6.141) 8.344 1.166 ( -0.000 4.928 7.762) 9.195 2.167 ( 0.000 -1.740 -3.943) 4.310 2.353 ( 0.000 8.156 -5.486) 9.830 2.892 ( 0.000 3.200 -9.179) 9.721 3.018 ( 0.000 -0.222 -0.235) 0.324 3.066 ( -0.000 5.374 5.838) 7.934 3.189 ( -0.000 0.315 1.886) 1.913 3.396 ( 0.000 13.155 -4.765) 13.991 4.475 ( -0.000 -8.304 5.795) 10.127 4.682 ( 0.000 -5.519 -4.724) 7.265 ======================= Grid point 751 (211/231) ======================= q-point: ( 0.46 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -1.341 6.923 7.913) 10.599 0.965 ( 2.497 6.271 10.226) 12.253 1.193 ( -1.238 6.984 -6.016) 9.300 2.238 ( 8.608 -1.195 -3.974) 9.556 2.475 ( 6.042 9.966 2.558) 11.932 2.913 ( -1.338 4.259 -3.861) 5.902 2.942 ( -3.900 3.321 -1.130) 5.246 3.163 ( 5.132 -3.561 -1.982) 6.553 3.331 ( 8.164 3.231 5.596) 10.412 3.520 ( 3.715 9.599 -4.110) 11.083 4.350 ( -4.610 -12.355 4.670) 13.989 4.525 ( -9.687 -4.565 -5.304) 11.951 ======================= Grid point 752 (212/231) ======================= q-point: ( 0.54 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 2.873 7.367 2.780) 8.382 1.047 ( -3.542 9.698 10.046) 14.406 1.340 ( 9.774 10.323 -4.769) 14.995 2.343 ( 8.355 -1.809 -8.878) 12.324 2.749 ( 10.579 9.801 7.527) 16.267 2.848 ( -5.147 0.011 6.129) 8.004 3.005 ( 3.317 7.272 -8.055) 11.347 3.196 ( 4.531 -4.983 -2.812) 7.299 3.437 ( 0.982 2.108 0.934) 2.506 3.654 ( 3.573 2.872 -1.440) 4.805 4.103 ( -13.051 -10.262 0.925) 16.628 4.315 ( -5.933 -4.996 -0.201) 7.759 ======================= Grid point 753 (213/231) ======================= q-point: ( 0.62 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 3.551 6.937 2.130) 8.079 1.162 ( 0.166 13.817 7.401) 15.675 1.627 ( 12.068 10.622 0.135) 16.077 2.446 ( 9.683 -1.563 -10.151) 14.115 2.777 ( -3.582 -2.392 7.281) 8.460 3.001 ( 4.365 5.931 1.185) 7.459 3.087 ( 2.680 -0.855 -8.134) 8.606 3.235 ( 5.664 1.451 1.621) 6.067 3.446 ( -1.821 3.088 -1.701) 3.968 3.651 ( -2.610 -1.793 -1.798) 3.642 3.768 ( -15.686 -4.687 -0.349) 16.375 4.250 ( 1.739 -4.835 5.314) 7.391 ======================= Grid point 754 (214/231) ======================= q-point: ( 0.69 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 1.097 7.080 2.456) 7.574 1.336 ( 1.867 13.559 2.830) 13.976 1.917 ( 9.605 8.353 1.593) 12.828 2.569 ( 9.368 -1.754 -9.032) 13.131 2.717 ( -1.730 -4.362 5.496) 7.227 2.875 ( -9.051 -6.923 -6.410) 13.075 3.168 ( 2.579 6.139 -3.177) 7.378 3.329 ( -0.986 0.242 0.948) 1.389 3.482 ( -1.487 5.432 1.906) 5.946 3.514 ( -4.334 -0.897 -2.363) 5.017 3.630 ( 0.475 -0.095 2.169) 2.222 4.266 ( 2.774 -4.563 5.545) 7.698 ======================= Grid point 764 (215/231) ======================= q-point: ( 0.46 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -0.000 9.496 7.131) 11.875 0.959 ( 0.000 5.532 -3.013) 6.299 1.283 ( 0.000 8.319 -7.938) 11.499 2.173 ( -0.000 2.538 3.975) 4.716 2.518 ( -0.000 9.217 4.548) 10.278 2.959 ( 0.000 8.644 -8.410) 12.060 2.971 ( 0.000 -2.366 -4.062) 4.701 3.214 ( -0.000 3.685 9.094) 9.812 3.231 ( -0.000 1.770 2.851) 3.356 3.563 ( -0.000 6.078 -1.171) 6.190 4.253 ( 0.000 -16.369 2.733) 16.596 4.548 ( 0.000 -4.184 -7.784) 8.837 ======================= Grid point 765 (216/231) ======================= q-point: ( 0.54 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -1.255 7.227 -2.952) 7.907 1.136 ( 6.311 6.923 0.996) 9.421 1.357 ( 1.153 14.314 -5.906) 15.527 2.232 ( 1.570 2.122 1.782) 3.185 2.710 ( 8.237 10.161 9.023) 15.890 2.931 ( -1.879 -2.819 -1.046) 3.546 3.012 ( -0.161 5.982 -5.723) 8.280 3.149 ( -2.756 3.397 -0.112) 4.376 3.399 ( 6.081 0.628 4.326) 7.489 3.628 ( 2.475 2.436 1.230) 3.684 4.080 ( -1.657 -16.644 2.035) 16.850 4.408 ( -8.341 -3.058 -7.969) 11.934 ======================= Grid point 766 (217/231) ======================= q-point: ( 0.62 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 3.654 8.285 -1.260) 9.142 1.309 ( 3.671 11.478 2.670) 12.343 1.574 ( 7.767 15.001 -1.555) 16.963 2.281 ( 3.615 0.476 -2.679) 4.525 2.836 ( -4.698 -4.746 3.367) 7.479 2.974 ( 5.685 4.870 6.193) 9.715 3.024 ( 2.585 1.526 -4.438) 5.358 3.207 ( 2.834 8.180 -2.642) 9.051 3.464 ( 1.003 0.193 1.032) 1.452 3.658 ( -0.514 -1.581 -0.462) 1.725 3.901 ( -4.690 -11.190 1.501) 12.226 4.223 ( -5.691 -3.087 -2.743) 7.032 ======================= Grid point 767 (218/231) ======================= q-point: ( 0.69 0.46 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 3.423 8.822 0.635) 9.484 1.496 ( 1.037 15.465 4.590) 16.166 1.858 ( 9.263 12.125 0.899) 15.285 2.364 ( 8.081 -0.244 -6.231) 10.207 2.714 ( -3.596 -7.352 1.873) 8.396 2.903 ( -4.780 -7.058 -1.892) 8.732 3.184 ( 3.674 8.766 -2.196) 9.755 3.350 ( 2.817 5.652 1.239) 6.436 3.464 ( 0.693 -0.885 0.223) 1.146 3.615 ( -1.134 -0.947 0.358) 1.520 3.710 ( -9.590 -0.635 -1.745) 9.768 4.166 ( 2.840 -6.380 3.704) 7.905 ======================= Grid point 778 (219/231) ======================= q-point: ( 0.54 0.54 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 0.000 7.028 -7.083) 9.978 1.074 ( 0.000 3.710 -6.907) 7.840 1.474 ( 0.000 15.978 -5.250) 16.818 2.307 ( -0.000 6.402 9.406) 11.378 2.762 ( -0.000 10.621 9.995) 14.585 2.892 ( 0.000 -2.389 -6.188) 6.634 3.069 ( 0.000 3.854 -1.770) 4.241 3.280 ( -0.000 1.625 1.906) 2.505 3.303 ( -0.000 1.901 4.872) 5.230 3.623 ( -0.000 -0.970 3.556) 3.686 3.923 ( 0.000 -16.647 -1.453) 16.710 4.425 ( 0.000 -2.501 -9.656) 9.975 ======================= Grid point 779 (220/231) ======================= q-point: ( 0.62 0.54 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 1.812 6.570 -4.359) 8.090 1.233 ( 11.209 6.085 -7.219) 14.656 1.642 ( 2.646 16.504 -3.011) 16.984 2.356 ( -4.741 6.915 8.571) 11.990 2.837 ( -1.611 -4.229 -5.005) 6.748 2.966 ( 7.166 9.709 8.321) 14.658 3.021 ( -4.466 -5.264 5.109) 8.588 3.262 ( -0.600 7.851 -3.803) 8.744 3.427 ( 4.568 1.013 1.948) 5.069 3.627 ( 1.932 -4.057 3.253) 5.548 3.774 ( 0.862 -13.475 -1.526) 13.589 4.316 ( -6.678 -0.977 -8.169) 10.596 ======================= Grid point 792 (221/231) ======================= q-point: (-0.38 -0.38 -0.69) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 0.000 3.007 -7.297) 7.892 1.160 ( 0.000 8.855 -4.233) 9.815 1.768 ( -0.000 15.447 -2.818) 15.702 2.518 ( -0.000 8.386 10.396) 13.357 2.798 ( 0.000 -2.807 -7.960) 8.440 2.966 ( -0.000 -5.712 6.625) 8.747 3.064 ( -0.000 2.401 11.303) 11.555 3.316 ( -0.000 1.219 0.609) 1.362 3.396 ( 0.000 6.324 -4.363) 7.683 3.551 ( -0.000 -8.412 5.082) 9.828 3.672 ( 0.000 -5.040 -5.380) 7.372 4.339 ( 0.000 -0.644 -7.860) 7.886 ======================= Grid point 920 (222/231) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -0.000 -0.000 9.226) 9.226 0.779 ( -0.000 -0.000 9.226) 9.226 1.181 ( -0.000 -0.000 14.894) 14.894 2.197 ( 0.000 0.000 -6.634) 6.634 2.197 ( 0.000 0.000 -6.634) 6.634 2.862 ( 0.000 0.000 -9.919) 9.919 3.000 ( -0.000 -0.000 2.833) 2.833 3.000 ( -0.000 -0.000 2.833) 2.833 3.205 ( 0.000 -0.000 -0.150) 0.150 3.205 ( 0.000 -0.000 -0.150) 0.150 4.572 ( -0.000 -0.000 6.479) 6.479 4.744 ( 0.000 0.000 -4.081) 4.081 ======================= Grid point 921 (223/231) ======================= q-point: ( 0.46 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -0.569 -0.328 10.485) 10.506 0.912 ( 6.333 3.656 8.067) 10.888 1.146 ( -5.242 -3.026 2.487) 6.543 2.246 ( 3.796 2.191 -8.612) 9.663 2.275 ( 9.962 5.751 2.017) 11.678 2.826 ( 1.330 0.768 -7.666) 7.818 2.944 ( -3.555 -2.052 4.479) 6.075 3.240 ( 1.694 0.978 -1.034) 2.213 3.249 ( 15.369 8.873 -1.568) 17.815 3.275 ( 5.365 3.097 -0.785) 6.244 4.525 ( -5.791 -3.343 6.141) 9.079 4.620 ( -9.380 -5.415 -4.160) 11.602 ======================= Grid point 922 (224/231) ======================= q-point: ( 0.54 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 3.367 1.944 9.577) 10.336 0.998 ( -3.473 -2.005 10.625) 11.357 1.163 ( 11.038 6.373 -5.504) 13.883 2.314 ( 4.840 2.794 -9.962) 11.423 2.572 ( 13.765 7.947 3.549) 16.286 2.879 ( -3.448 -1.991 5.638) 6.902 2.880 ( 5.255 3.034 -4.526) 7.570 3.271 ( 1.343 0.775 -1.240) 1.985 3.367 ( 2.980 1.720 -4.636) 5.773 3.550 ( 10.061 5.809 -1.020) 11.662 4.293 ( -15.883 -9.170 -0.518) 18.347 4.421 ( -6.423 -3.708 4.082) 8.466 ======================= Grid point 923 (225/231) ======================= q-point: ( 0.62 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 6.828 3.942 7.178) 10.662 1.001 ( 1.310 0.756 8.194) 8.333 1.447 ( 14.025 8.097 0.489) 16.202 2.402 ( 6.028 3.480 -10.640) 12.714 2.830 ( -2.690 -1.553 6.859) 7.530 2.843 ( 10.073 5.816 -5.652) 12.932 3.035 ( 7.655 4.419 2.755) 9.258 3.294 ( 1.131 0.653 -1.083) 1.697 3.364 ( -1.333 -0.770 -6.702) 6.876 3.657 ( 0.229 0.132 -3.437) 3.447 3.912 ( -16.523 -9.540 0.678) 19.091 4.339 ( -2.442 -1.410 8.079) 8.557 ======================= Grid point 934 (226/231) ======================= q-point: ( 0.46 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -0.000 3.940 11.370) 12.033 0.874 ( -0.000 2.922 0.145) 2.925 1.203 ( 0.000 -2.053 0.145) 2.059 2.151 ( -0.000 0.588 0.699) 0.913 2.317 ( 0.000 11.334 -2.444) 11.594 2.813 ( 0.000 2.710 -6.439) 6.986 3.007 ( 0.000 -1.968 -2.049) 2.841 3.126 ( -0.000 7.779 6.674) 10.250 3.208 ( -0.000 1.245 2.127) 2.465 3.353 ( 0.000 12.451 -4.406) 13.208 4.528 ( -0.000 -9.167 5.422) 10.651 4.635 ( 0.000 -6.506 -5.308) 8.397 ======================= Grid point 935 (227/231) ======================= q-point: ( 0.54 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -0.970 2.743 4.191) 5.102 1.043 ( 8.589 5.586 6.103) 11.925 1.132 ( -4.733 4.200 -5.933) 8.675 2.207 ( 3.830 0.648 -1.970) 4.355 2.507 ( 8.072 12.798 2.816) 15.391 2.848 ( 1.883 5.592 -4.680) 7.531 2.965 ( -3.358 -0.360 1.878) 3.864 3.148 ( 2.036 -2.077 -1.015) 3.080 3.373 ( 5.343 3.555 2.759) 6.985 3.488 ( 4.914 11.542 -2.227) 12.741 4.389 ( -5.470 -13.348 3.171) 14.769 4.481 ( -7.225 -5.883 -3.391) 9.915 ======================= Grid point 936 (228/231) ======================= q-point: ( 0.62 0.46 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 1099 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 4.027 3.616 3.450) 6.419 1.121 ( -1.892 8.793 4.774) 10.183 1.320 ( 11.649 10.488 1.054) 15.710 2.270 ( 5.370 -0.230 -6.140) 8.160 2.778 ( 7.452 12.251 -3.250) 14.703 2.899 ( -4.160 -0.555 4.859) 6.420 2.969 ( 6.044 4.901 1.567) 7.937 3.166 ( 4.454 -4.310 -3.039) 6.902 3.431 ( -1.156 3.759 -2.147) 4.480 3.640 ( 2.502 3.512 -1.455) 4.551 4.098 ( -14.613 -9.633 -1.607) 17.576 4.342 ( -1.197 -7.595 5.504) 9.456 ======================= Grid point 948 (229/231) ======================= q-point: ( 0.54 0.54 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.000 3.985 -7.140) 8.177 1.011 ( -0.000 2.233 6.332) 6.714 1.192 ( 0.000 9.190 -9.882) 13.495 2.229 ( -0.000 4.456 7.670) 8.870 2.566 ( -0.000 12.884 4.263) 13.571 2.887 ( 0.000 8.216 -5.444) 9.856 2.929 ( 0.000 -3.231 -4.856) 5.832 3.255 ( -0.000 1.683 2.122) 2.709 3.301 ( -0.000 3.696 8.625) 9.384 3.553 ( -0.000 8.973 -0.972) 9.025 4.278 ( 0.000 -17.900 2.330) 18.051 4.476 ( 0.000 -5.693 -7.101) 9.101 ======================= Grid point 1105 (230/231) ======================= q-point: ( 0.46 0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -0.000 -0.000 3.315) 3.315 0.840 ( -0.000 -0.000 3.315) 3.315 1.279 ( -0.000 -0.000 5.496) 5.496 2.153 ( 0.000 0.000 -2.450) 2.450 2.153 ( 0.000 0.000 -2.450) 2.450 2.794 ( 0.000 0.000 -3.852) 3.852 3.018 ( -0.000 -0.000 0.979) 0.979 3.018 ( -0.000 -0.000 0.979) 0.979 3.204 ( 0.000 0.000 -0.073) 0.073 3.204 ( 0.000 -0.000 -0.073) 0.073 4.625 ( -0.000 -0.000 4.209) 4.209 4.706 ( 0.000 0.000 -3.385) 3.385 ======================= Grid point 1106 (231/231) ======================= q-point: ( 0.54 0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 0.00e+00 Number of triplets: 595 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 0.551 0.318 5.822) 5.857 0.927 ( 6.483 3.743 -4.570) 8.770 1.179 ( -7.164 -4.136 4.233) 9.293 2.180 ( 2.421 1.398 -5.277) 5.972 2.297 ( 11.455 6.613 2.215) 13.411 2.784 ( 1.533 0.885 -0.732) 1.915 2.981 ( -2.779 -1.605 3.357) 4.644 3.191 ( 9.410 5.433 -6.878) 12.860 3.227 ( 1.516 0.875 -1.720) 2.454 3.311 ( 9.692 5.596 4.569) 12.089 4.574 ( -6.147 -3.549 -2.052) 7.389 4.584 ( -8.518 -4.918 3.001) 10.284 =================== 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 3/26364 10.0 209.585 209.585 411.770 0.000 -0.000 -0.000 3/26364 20.0 87.323 87.323 81.922 0.000 -0.000 -0.000 3/26364 30.0 40.222 40.222 27.225 0.000 -0.000 -0.000 3/26364 40.0 24.584 24.584 14.627 0.000 -0.000 -0.000 3/26364 50.0 17.755 17.755 10.079 0.000 -0.000 -0.000 3/26364 60.0 14.033 14.033 7.827 0.000 -0.000 -0.000 3/26364 70.0 11.687 11.687 6.474 0.000 -0.000 -0.000 3/26364 80.0 10.059 10.059 5.557 0.000 -0.000 -0.000 3/26364 90.0 8.855 8.855 4.887 0.000 -0.000 -0.000 3/26364 100.0 7.922 7.922 4.372 0.000 -0.000 -0.000 3/26364 110.0 7.175 7.175 3.961 0.000 -0.000 -0.000 3/26364 120.0 6.563 6.563 3.624 0.000 -0.000 -0.000 3/26364 130.0 6.049 6.049 3.342 0.000 -0.000 -0.000 3/26364 140.0 5.613 5.613 3.102 0.000 -0.000 -0.000 3/26364 150.0 5.236 5.236 2.895 0.000 -0.000 -0.000 3/26364 160.0 4.908 4.908 2.715 0.000 -0.000 -0.000 3/26364 170.0 4.620 4.620 2.556 0.000 -0.000 -0.000 3/26364 180.0 4.364 4.364 2.415 0.000 -0.000 -0.000 3/26364 190.0 4.135 4.135 2.289 0.000 -0.000 -0.000 3/26364 200.0 3.929 3.929 2.176 0.000 -0.000 -0.000 3/26364 210.0 3.743 3.743 2.073 0.000 -0.000 -0.000 3/26364 220.0 3.574 3.574 1.980 0.000 -0.000 -0.000 3/26364 230.0 3.420 3.420 1.895 0.000 -0.000 -0.000 3/26364 240.0 3.278 3.278 1.817 0.000 -0.000 -0.000 3/26364 250.0 3.148 3.148 1.745 0.000 -0.000 -0.000 3/26364 260.0 3.028 3.028 1.679 0.000 -0.000 -0.000 3/26364 270.0 2.917 2.917 1.618 0.000 -0.000 -0.000 3/26364 280.0 2.814 2.814 1.561 0.000 -0.000 -0.000 3/26364 290.0 2.717 2.717 1.507 0.000 -0.000 -0.000 3/26364 300.0 2.628 2.628 1.458 0.000 -0.000 -0.000 3/26364 310.0 2.544 2.544 1.411 0.000 -0.000 -0.000 3/26364 320.0 2.465 2.465 1.368 0.000 -0.000 -0.000 3/26364 330.0 2.391 2.391 1.327 0.000 -0.000 -0.000 3/26364 340.0 2.321 2.321 1.288 0.000 -0.000 -0.000 3/26364 350.0 2.255 2.255 1.252 0.000 -0.000 -0.000 3/26364 360.0 2.193 2.193 1.217 0.000 -0.000 -0.000 3/26364 370.0 2.135 2.135 1.185 0.000 -0.000 -0.000 3/26364 380.0 2.079 2.079 1.154 0.000 -0.000 -0.000 3/26364 390.0 2.026 2.026 1.125 0.000 -0.000 -0.000 3/26364 400.0 1.976 1.976 1.097 0.000 -0.000 -0.000 3/26364 410.0 1.928 1.928 1.071 0.000 -0.000 -0.000 3/26364 420.0 1.882 1.882 1.045 0.000 -0.000 -0.000 3/26364 430.0 1.839 1.839 1.021 0.000 -0.000 -0.000 3/26364 440.0 1.798 1.798 0.998 0.000 -0.000 -0.000 3/26364 450.0 1.758 1.758 0.976 0.000 -0.000 -0.000 3/26364 460.0 1.720 1.720 0.955 0.000 -0.000 -0.000 3/26364 470.0 1.684 1.684 0.935 0.000 -0.000 -0.000 3/26364 480.0 1.649 1.649 0.916 0.000 -0.000 -0.000 3/26364 490.0 1.616 1.616 0.897 0.000 -0.000 -0.000 3/26364 500.0 1.583 1.583 0.880 0.000 -0.000 -0.000 3/26364 510.0 1.553 1.553 0.863 0.000 -0.000 -0.000 3/26364 520.0 1.523 1.523 0.846 0.000 -0.000 -0.000 3/26364 530.0 1.494 1.494 0.830 0.000 -0.000 -0.000 3/26364 540.0 1.467 1.467 0.815 0.000 -0.000 -0.000 3/26364 550.0 1.441 1.441 0.800 0.000 -0.000 -0.000 3/26364 560.0 1.415 1.415 0.786 0.000 -0.000 -0.000 3/26364 570.0 1.390 1.390 0.773 0.000 -0.000 -0.000 3/26364 580.0 1.367 1.367 0.759 0.000 -0.000 -0.000 3/26364 590.0 1.344 1.344 0.747 0.000 -0.000 -0.000 3/26364 600.0 1.321 1.321 0.734 0.000 -0.000 -0.000 3/26364 610.0 1.300 1.300 0.722 0.000 -0.000 -0.000 3/26364 620.0 1.279 1.279 0.711 0.000 -0.000 -0.000 3/26364 630.0 1.259 1.259 0.700 0.000 -0.000 -0.000 3/26364 640.0 1.239 1.239 0.689 0.000 -0.000 -0.000 3/26364 650.0 1.220 1.220 0.678 0.000 -0.000 -0.000 3/26364 660.0 1.202 1.202 0.668 0.000 -0.000 -0.000 3/26364 670.0 1.184 1.184 0.658 0.000 -0.000 -0.000 3/26364 680.0 1.167 1.167 0.649 0.000 -0.000 -0.000 3/26364 690.0 1.150 1.150 0.639 0.000 -0.000 -0.000 3/26364 700.0 1.134 1.134 0.630 0.000 -0.000 -0.000 3/26364 710.0 1.118 1.118 0.621 0.000 -0.000 -0.000 3/26364 720.0 1.102 1.102 0.613 0.000 -0.000 -0.000 3/26364 730.0 1.087 1.087 0.604 0.000 -0.000 -0.000 3/26364 740.0 1.073 1.073 0.596 0.000 -0.000 -0.000 3/26364 750.0 1.059 1.059 0.588 0.000 -0.000 -0.000 3/26364 760.0 1.045 1.045 0.581 0.000 -0.000 -0.000 3/26364 770.0 1.031 1.031 0.573 0.000 -0.000 -0.000 3/26364 780.0 1.018 1.018 0.566 0.000 -0.000 -0.000 3/26364 790.0 1.005 1.005 0.559 0.000 -0.000 -0.000 3/26364 800.0 0.993 0.993 0.552 0.000 -0.000 -0.000 3/26364 810.0 0.981 0.981 0.545 0.000 -0.000 -0.000 3/26364 820.0 0.969 0.969 0.539 0.000 -0.000 -0.000 3/26364 830.0 0.957 0.957 0.532 0.000 -0.000 -0.000 3/26364 840.0 0.946 0.946 0.526 0.000 -0.000 -0.000 3/26364 850.0 0.935 0.935 0.520 0.000 -0.000 -0.000 3/26364 860.0 0.924 0.924 0.514 0.000 -0.000 -0.000 3/26364 870.0 0.913 0.913 0.508 0.000 -0.000 -0.000 3/26364 880.0 0.903 0.903 0.502 0.000 -0.000 -0.000 3/26364 890.0 0.893 0.893 0.496 0.000 -0.000 -0.000 3/26364 900.0 0.883 0.883 0.491 0.000 -0.000 -0.000 3/26364 910.0 0.873 0.873 0.486 0.000 -0.000 -0.000 3/26364 920.0 0.864 0.864 0.480 0.000 -0.000 -0.000 3/26364 930.0 0.855 0.855 0.475 0.000 -0.000 -0.000 3/26364 940.0 0.846 0.846 0.470 0.000 -0.000 -0.000 3/26364 950.0 0.837 0.837 0.465 0.000 -0.000 -0.000 3/26364 960.0 0.828 0.828 0.460 0.000 -0.000 -0.000 3/26364 970.0 0.820 0.820 0.456 0.000 -0.000 -0.000 3/26364 980.0 0.811 0.811 0.451 0.000 -0.000 -0.000 3/26364 990.0 0.803 0.803 0.447 0.000 -0.000 -0.000 3/26364 1000.0 0.795 0.795 0.442 0.000 -0.000 -0.000 3/26364 Thermal conductivity related properties were written into "kappa-m131313.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:43:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|