----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:47:18]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.739802849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.739802849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.096344430000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 *3 O 0.00000000000000 0.50000000000000 0.92307193648536 15.999 4 O 0.50000000000000 0.00000000000000 0.07692806351464 15.999 *5 O 0.00000000000000 0.50000000000000 0.55854047802462 15.999 6 O 0.50000000000000 0.00000000000000 0.44145952197539 15.999 *7 O 0.00000000000000 0.00000000000000 0.74503739575677 15.999 8 O 0.50000000000000 0.50000000000000 0.74503739575677 15.999 9 O 0.50000000000000 0.50000000000000 0.25496260424323 15.999 10 O 0.00000000000000 0.00000000000000 0.25496260424323 15.999 *11 Ti 0.00000000000000 0.50000000000000 0.70576347928806 47.867 12 Ti 0.50000000000000 0.00000000000000 0.29423652071194 47.867 *13 La 0.00000000000000 0.50000000000000 0.11781860955745 138.905 14 La 0.50000000000000 0.00000000000000 0.88218139044255 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.739802849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.739802849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.096344430000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 *3 O 0.00000000000000 0.50000000000000 0.92307193648536 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.07692806351464 15.999 > 4 *5 O 0.00000000000000 0.50000000000000 0.55854047802462 15.999 > 5 6 O 0.50000000000000 0.00000000000000 0.44145952197539 15.999 > 6 *7 O 0.00000000000000 0.00000000000000 0.74503739575677 15.999 > 7 8 O 0.50000000000000 0.50000000000000 0.74503739575677 15.999 > 8 9 O 0.50000000000000 0.50000000000000 0.25496260424323 15.999 > 9 10 O 0.00000000000000 0.00000000000000 0.25496260424323 15.999 > 10 *11 Ti 0.00000000000000 0.50000000000000 0.70576347928806 47.867 > 11 12 Ti 0.50000000000000 0.00000000000000 0.29423652071194 47.867 > 12 *13 La 0.00000000000000 0.50000000000000 0.11781860955745 138.905 > 13 14 La 0.50000000000000 0.00000000000000 0.88218139044255 138.905 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.219408549999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.219408549999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.096344430000000 Atomic positions (fractional): *1 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 11 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 2 12 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 2 13 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 2 14 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 2 15 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 2 16 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 2 17 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 2 18 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 2 *19 O 0.00000000000000 0.16666666666667 0.92307193648536 15.999 > 3 20 O 0.33333333333333 0.16666666666667 0.92307193648536 15.999 > 3 21 O 0.66666666666667 0.16666666666667 0.92307193648536 15.999 > 3 22 O 0.00000000000000 0.50000000000000 0.92307193648536 15.999 > 3 23 O 0.33333333333333 0.50000000000000 0.92307193648536 15.999 > 3 24 O 0.66666666666667 0.50000000000000 0.92307193648536 15.999 > 3 25 O 0.00000000000000 0.83333333333333 0.92307193648536 15.999 > 3 26 O 0.33333333333333 0.83333333333333 0.92307193648536 15.999 > 3 27 O 0.66666666666667 0.83333333333333 0.92307193648536 15.999 > 3 28 O 0.16666666666667 0.00000000000000 0.07692806351464 15.999 > 4 29 O 0.50000000000000 0.00000000000000 0.07692806351464 15.999 > 4 30 O 0.83333333333333 0.00000000000000 0.07692806351464 15.999 > 4 31 O 0.16666666666667 0.33333333333333 0.07692806351464 15.999 > 4 32 O 0.50000000000000 0.33333333333333 0.07692806351464 15.999 > 4 33 O 0.83333333333333 0.33333333333333 0.07692806351464 15.999 > 4 34 O 0.16666666666667 0.66666666666667 0.07692806351464 15.999 > 4 35 O 0.50000000000000 0.66666666666667 0.07692806351464 15.999 > 4 36 O 0.83333333333333 0.66666666666667 0.07692806351464 15.999 > 4 *37 O 0.00000000000000 0.16666666666667 0.55854047802462 15.999 > 5 38 O 0.33333333333333 0.16666666666667 0.55854047802462 15.999 > 5 39 O 0.66666666666667 0.16666666666667 0.55854047802462 15.999 > 5 40 O 0.00000000000000 0.50000000000000 0.55854047802462 15.999 > 5 41 O 0.33333333333333 0.50000000000000 0.55854047802462 15.999 > 5 42 O 0.66666666666667 0.50000000000000 0.55854047802462 15.999 > 5 43 O 0.00000000000000 0.83333333333333 0.55854047802462 15.999 > 5 44 O 0.33333333333333 0.83333333333333 0.55854047802462 15.999 > 5 45 O 0.66666666666667 0.83333333333333 0.55854047802462 15.999 > 5 46 O 0.16666666666667 0.00000000000000 0.44145952197539 15.999 > 6 47 O 0.50000000000000 0.00000000000000 0.44145952197539 15.999 > 6 48 O 0.83333333333333 0.00000000000000 0.44145952197539 15.999 > 6 49 O 0.16666666666667 0.33333333333333 0.44145952197539 15.999 > 6 50 O 0.50000000000000 0.33333333333333 0.44145952197539 15.999 > 6 51 O 0.83333333333333 0.33333333333333 0.44145952197539 15.999 > 6 52 O 0.16666666666667 0.66666666666667 0.44145952197539 15.999 > 6 53 O 0.50000000000000 0.66666666666667 0.44145952197539 15.999 > 6 54 O 0.83333333333333 0.66666666666667 0.44145952197539 15.999 > 6 *55 O 0.00000000000000 0.00000000000000 0.74503739575677 15.999 > 7 56 O 0.33333333333333 0.00000000000000 0.74503739575677 15.999 > 7 57 O 0.66666666666667 0.00000000000000 0.74503739575677 15.999 > 7 58 O 0.00000000000000 0.33333333333333 0.74503739575677 15.999 > 7 59 O 0.33333333333333 0.33333333333333 0.74503739575677 15.999 > 7 60 O 0.66666666666667 0.33333333333333 0.74503739575677 15.999 > 7 61 O 0.00000000000000 0.66666666666667 0.74503739575677 15.999 > 7 62 O 0.33333333333333 0.66666666666667 0.74503739575677 15.999 > 7 63 O 0.66666666666667 0.66666666666667 0.74503739575677 15.999 > 7 64 O 0.16666666666667 0.16666666666667 0.74503739575677 15.999 > 8 65 O 0.50000000000000 0.16666666666667 0.74503739575677 15.999 > 8 66 O 0.83333333333333 0.16666666666667 0.74503739575677 15.999 > 8 67 O 0.16666666666667 0.50000000000000 0.74503739575677 15.999 > 8 68 O 0.50000000000000 0.50000000000000 0.74503739575677 15.999 > 8 69 O 0.83333333333333 0.50000000000000 0.74503739575677 15.999 > 8 70 O 0.16666666666667 0.83333333333333 0.74503739575677 15.999 > 8 71 O 0.50000000000000 0.83333333333333 0.74503739575677 15.999 > 8 72 O 0.83333333333333 0.83333333333333 0.74503739575677 15.999 > 8 73 O 0.16666666666667 0.16666666666667 0.25496260424323 15.999 > 9 74 O 0.50000000000000 0.16666666666667 0.25496260424323 15.999 > 9 75 O 0.83333333333333 0.16666666666667 0.25496260424323 15.999 > 9 76 O 0.16666666666667 0.50000000000000 0.25496260424323 15.999 > 9 77 O 0.50000000000000 0.50000000000000 0.25496260424323 15.999 > 9 78 O 0.83333333333333 0.50000000000000 0.25496260424323 15.999 > 9 79 O 0.16666666666667 0.83333333333333 0.25496260424323 15.999 > 9 80 O 0.50000000000000 0.83333333333333 0.25496260424323 15.999 > 9 81 O 0.83333333333333 0.83333333333333 0.25496260424323 15.999 > 9 82 O 0.00000000000000 0.00000000000000 0.25496260424323 15.999 > 10 83 O 0.33333333333333 0.00000000000000 0.25496260424323 15.999 > 10 84 O 0.66666666666667 0.00000000000000 0.25496260424323 15.999 > 10 85 O 0.00000000000000 0.33333333333333 0.25496260424323 15.999 > 10 86 O 0.33333333333333 0.33333333333333 0.25496260424323 15.999 > 10 87 O 0.66666666666667 0.33333333333333 0.25496260424323 15.999 > 10 88 O 0.00000000000000 0.66666666666667 0.25496260424323 15.999 > 10 89 O 0.33333333333333 0.66666666666667 0.25496260424323 15.999 > 10 90 O 0.66666666666667 0.66666666666667 0.25496260424323 15.999 > 10 *91 Ti 0.00000000000000 0.16666666666667 0.70576347928806 47.867 > 11 92 Ti 0.33333333333333 0.16666666666667 0.70576347928806 47.867 > 11 93 Ti 0.66666666666667 0.16666666666667 0.70576347928806 47.867 > 11 94 Ti 0.00000000000000 0.50000000000000 0.70576347928806 47.867 > 11 95 Ti 0.33333333333333 0.50000000000000 0.70576347928806 47.867 > 11 96 Ti 0.66666666666667 0.50000000000000 0.70576347928806 47.867 > 11 97 Ti 0.00000000000000 0.83333333333333 0.70576347928806 47.867 > 11 98 Ti 0.33333333333333 0.83333333333333 0.70576347928806 47.867 > 11 99 Ti 0.66666666666667 0.83333333333333 0.70576347928806 47.867 > 11 100 Ti 0.16666666666667 0.00000000000000 0.29423652071194 47.867 > 12 101 Ti 0.50000000000000 0.00000000000000 0.29423652071194 47.867 > 12 102 Ti 0.83333333333333 0.00000000000000 0.29423652071194 47.867 > 12 103 Ti 0.16666666666667 0.33333333333333 0.29423652071194 47.867 > 12 104 Ti 0.50000000000000 0.33333333333333 0.29423652071194 47.867 > 12 105 Ti 0.83333333333333 0.33333333333333 0.29423652071194 47.867 > 12 106 Ti 0.16666666666667 0.66666666666667 0.29423652071194 47.867 > 12 107 Ti 0.50000000000000 0.66666666666667 0.29423652071194 47.867 > 12 108 Ti 0.83333333333333 0.66666666666667 0.29423652071194 47.867 > 12 *109 La 0.00000000000000 0.16666666666667 0.11781860955745 138.905 > 13 110 La 0.33333333333333 0.16666666666667 0.11781860955745 138.905 > 13 111 La 0.66666666666667 0.16666666666667 0.11781860955745 138.905 > 13 112 La 0.00000000000000 0.50000000000000 0.11781860955745 138.905 > 13 113 La 0.33333333333333 0.50000000000000 0.11781860955745 138.905 > 13 114 La 0.66666666666667 0.50000000000000 0.11781860955745 138.905 > 13 115 La 0.00000000000000 0.83333333333333 0.11781860955745 138.905 > 13 116 La 0.33333333333333 0.83333333333333 0.11781860955745 138.905 > 13 117 La 0.66666666666667 0.83333333333333 0.11781860955745 138.905 > 13 118 La 0.16666666666667 0.00000000000000 0.88218139044255 138.905 > 14 119 La 0.50000000000000 0.00000000000000 0.88218139044255 138.905 > 14 120 La 0.83333333333333 0.00000000000000 0.88218139044255 138.905 > 14 121 La 0.16666666666667 0.33333333333333 0.88218139044255 138.905 > 14 122 La 0.50000000000000 0.33333333333333 0.88218139044255 138.905 > 14 123 La 0.83333333333333 0.33333333333333 0.88218139044255 138.905 > 14 124 La 0.16666666666667 0.66666666666667 0.88218139044255 138.905 > 14 125 La 0.50000000000000 0.66666666666667 0.88218139044255 138.905 > 14 126 La 0.83333333333333 0.66666666666667 0.88218139044255 138.905 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2146173 0.0000000 0.0000000 0.0000000 5.2146173 0.0000000 0.0000000 0.0000000 4.7360507 -------------------------- Born effective charges -------------------------- 1 Li 0.9990385 0.0000000 0.0000000 0.0000000 0.9990385 0.0000000 0.0000000 0.0000000 1.4746427 2 Li 0.9990385 0.0000000 0.0000000 0.0000000 0.9990385 0.0000000 0.0000000 0.0000000 1.4746427 3 O -2.5480316 0.0000000 0.0000000 0.0000000 -2.5480316 0.0000000 0.0000000 0.0000000 -2.6881106 4 O -2.5480316 0.0000000 0.0000000 0.0000000 -2.5480316 0.0000000 0.0000000 0.0000000 -2.6881106 5 O -1.2480604 0.0000000 0.0000000 0.0000000 -1.2480604 0.0000000 0.0000000 0.0000000 -3.7857067 6 O -1.2480604 0.0000000 0.0000000 0.0000000 -1.2480604 0.0000000 0.0000000 0.0000000 -3.7857067 7 O -2.1005440 0.0000000 0.0000000 0.0000000 -4.9832770 0.0000000 0.0000000 0.0000000 -1.6178159 8 O -4.9832770 0.0000000 0.0000000 0.0000000 -2.1005440 0.0000000 0.0000000 0.0000000 -1.6178159 9 O -2.1005440 0.0000000 0.0000000 0.0000000 -4.9832770 0.0000000 0.0000000 0.0000000 -1.6178159 10 O -4.9832770 0.0000000 0.0000000 0.0000000 -2.1005440 0.0000000 0.0000000 0.0000000 -1.6178159 11 Ti 6.0318176 0.0000000 0.0000000 0.0000000 6.0318176 0.0000000 0.0000000 0.0000000 4.3881166 12 Ti 6.0318176 0.0000000 0.0000000 0.0000000 6.0318176 0.0000000 0.0000000 0.0000000 4.3881166 13 La 3.8490569 0.0000000 0.0000000 0.0000000 3.8490569 0.0000000 0.0000000 0.0000000 3.8466898 14 La 3.8490569 0.0000000 0.0000000 0.0000000 3.8490569 0.0000000 0.0000000 0.0000000 3.8466898 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 378/378 Permutation basis: 8421/8421 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 612 Number of blocks in projector: 619 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (612, 599), data: False |-- (56, 56), data: True |-- (136, 130), data: True |-- (196, 196), data: True |-- (224, 217), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.867 Solver_block: 160 / 160 - Time: 0.429 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.395 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 8421/8421 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 612 Number of blocks in projector: 619 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 136 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (612, 599), data: False |-- (56, 56), data: True |-- (136, 130), data: True |-- (196, 196), data: True |-- (224, 217), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 21:47:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:47:30]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.739802849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.739802849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.096344430000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 3 O 0.00000000000000 0.50000000000000 0.92307193648536 15.999 4 O 0.50000000000000 0.00000000000000 0.07692806351464 15.999 5 O 0.00000000000000 0.50000000000000 0.55854047802462 15.999 6 O 0.50000000000000 0.00000000000000 0.44145952197539 15.999 7 O 0.00000000000000 0.00000000000000 0.74503739575677 15.999 8 O 0.50000000000000 0.50000000000000 0.74503739575677 15.999 9 O 0.50000000000000 0.50000000000000 0.25496260424323 15.999 10 O 0.00000000000000 0.00000000000000 0.25496260424323 15.999 11 Ti 0.00000000000000 0.50000000000000 0.70576347928806 47.867 12 Ti 0.50000000000000 0.00000000000000 0.29423652071194 47.867 13 La 0.00000000000000 0.50000000000000 0.11781860955745 138.905 14 La 0.50000000000000 0.00000000000000 0.88218139044255 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.219408549999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.219408549999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.096344430000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 10 11 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 10 12 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 10 13 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 10 14 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 10 15 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 10 16 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 10 17 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 10 18 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 10 19 O 0.00000000000000 0.16666666666667 0.92307193648536 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.92307193648536 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.92307193648536 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.92307193648536 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.92307193648536 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.92307193648536 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.92307193648536 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.92307193648536 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.92307193648536 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.07692806351464 15.999 > 28 29 O 0.50000000000000 0.00000000000000 0.07692806351464 15.999 > 28 30 O 0.83333333333333 0.00000000000000 0.07692806351464 15.999 > 28 31 O 0.16666666666667 0.33333333333333 0.07692806351464 15.999 > 28 32 O 0.50000000000000 0.33333333333333 0.07692806351464 15.999 > 28 33 O 0.83333333333333 0.33333333333333 0.07692806351464 15.999 > 28 34 O 0.16666666666667 0.66666666666667 0.07692806351464 15.999 > 28 35 O 0.50000000000000 0.66666666666667 0.07692806351464 15.999 > 28 36 O 0.83333333333333 0.66666666666667 0.07692806351464 15.999 > 28 37 O 0.00000000000000 0.16666666666667 0.55854047802462 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.55854047802462 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.55854047802462 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.55854047802462 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.55854047802462 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.55854047802462 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.55854047802462 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.55854047802462 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.55854047802462 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.44145952197539 15.999 > 46 47 O 0.50000000000000 0.00000000000000 0.44145952197539 15.999 > 46 48 O 0.83333333333333 0.00000000000000 0.44145952197539 15.999 > 46 49 O 0.16666666666667 0.33333333333333 0.44145952197539 15.999 > 46 50 O 0.50000000000000 0.33333333333333 0.44145952197539 15.999 > 46 51 O 0.83333333333333 0.33333333333333 0.44145952197539 15.999 > 46 52 O 0.16666666666667 0.66666666666667 0.44145952197539 15.999 > 46 53 O 0.50000000000000 0.66666666666667 0.44145952197539 15.999 > 46 54 O 0.83333333333333 0.66666666666667 0.44145952197539 15.999 > 46 55 O 0.00000000000000 0.00000000000000 0.74503739575677 15.999 > 55 56 O 0.33333333333333 0.00000000000000 0.74503739575677 15.999 > 55 57 O 0.66666666666667 0.00000000000000 0.74503739575677 15.999 > 55 58 O 0.00000000000000 0.33333333333333 0.74503739575677 15.999 > 55 59 O 0.33333333333333 0.33333333333333 0.74503739575677 15.999 > 55 60 O 0.66666666666667 0.33333333333333 0.74503739575677 15.999 > 55 61 O 0.00000000000000 0.66666666666667 0.74503739575677 15.999 > 55 62 O 0.33333333333333 0.66666666666667 0.74503739575677 15.999 > 55 63 O 0.66666666666667 0.66666666666667 0.74503739575677 15.999 > 55 64 O 0.16666666666667 0.16666666666667 0.74503739575677 15.999 > 64 65 O 0.50000000000000 0.16666666666667 0.74503739575677 15.999 > 64 66 O 0.83333333333333 0.16666666666667 0.74503739575677 15.999 > 64 67 O 0.16666666666667 0.50000000000000 0.74503739575677 15.999 > 64 68 O 0.50000000000000 0.50000000000000 0.74503739575677 15.999 > 64 69 O 0.83333333333333 0.50000000000000 0.74503739575677 15.999 > 64 70 O 0.16666666666667 0.83333333333333 0.74503739575677 15.999 > 64 71 O 0.50000000000000 0.83333333333333 0.74503739575677 15.999 > 64 72 O 0.83333333333333 0.83333333333333 0.74503739575677 15.999 > 64 73 O 0.16666666666667 0.16666666666667 0.25496260424323 15.999 > 73 74 O 0.50000000000000 0.16666666666667 0.25496260424323 15.999 > 73 75 O 0.83333333333333 0.16666666666667 0.25496260424323 15.999 > 73 76 O 0.16666666666667 0.50000000000000 0.25496260424323 15.999 > 73 77 O 0.50000000000000 0.50000000000000 0.25496260424323 15.999 > 73 78 O 0.83333333333333 0.50000000000000 0.25496260424323 15.999 > 73 79 O 0.16666666666667 0.83333333333333 0.25496260424323 15.999 > 73 80 O 0.50000000000000 0.83333333333333 0.25496260424323 15.999 > 73 81 O 0.83333333333333 0.83333333333333 0.25496260424323 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.25496260424323 15.999 > 82 83 O 0.33333333333333 0.00000000000000 0.25496260424323 15.999 > 82 84 O 0.66666666666667 0.00000000000000 0.25496260424323 15.999 > 82 85 O 0.00000000000000 0.33333333333333 0.25496260424323 15.999 > 82 86 O 0.33333333333333 0.33333333333333 0.25496260424323 15.999 > 82 87 O 0.66666666666667 0.33333333333333 0.25496260424323 15.999 > 82 88 O 0.00000000000000 0.66666666666667 0.25496260424323 15.999 > 82 89 O 0.33333333333333 0.66666666666667 0.25496260424323 15.999 > 82 90 O 0.66666666666667 0.66666666666667 0.25496260424323 15.999 > 82 91 Ti 0.00000000000000 0.16666666666667 0.70576347928806 47.867 > 91 92 Ti 0.33333333333333 0.16666666666667 0.70576347928806 47.867 > 91 93 Ti 0.66666666666667 0.16666666666667 0.70576347928806 47.867 > 91 94 Ti 0.00000000000000 0.50000000000000 0.70576347928806 47.867 > 91 95 Ti 0.33333333333333 0.50000000000000 0.70576347928806 47.867 > 91 96 Ti 0.66666666666667 0.50000000000000 0.70576347928806 47.867 > 91 97 Ti 0.00000000000000 0.83333333333333 0.70576347928806 47.867 > 91 98 Ti 0.33333333333333 0.83333333333333 0.70576347928806 47.867 > 91 99 Ti 0.66666666666667 0.83333333333333 0.70576347928806 47.867 > 91 100 Ti 0.16666666666667 0.00000000000000 0.29423652071194 47.867 > 100 101 Ti 0.50000000000000 0.00000000000000 0.29423652071194 47.867 > 100 102 Ti 0.83333333333333 0.00000000000000 0.29423652071194 47.867 > 100 103 Ti 0.16666666666667 0.33333333333333 0.29423652071194 47.867 > 100 104 Ti 0.50000000000000 0.33333333333333 0.29423652071194 47.867 > 100 105 Ti 0.83333333333333 0.33333333333333 0.29423652071194 47.867 > 100 106 Ti 0.16666666666667 0.66666666666667 0.29423652071194 47.867 > 100 107 Ti 0.50000000000000 0.66666666666667 0.29423652071194 47.867 > 100 108 Ti 0.83333333333333 0.66666666666667 0.29423652071194 47.867 > 100 109 La 0.00000000000000 0.16666666666667 0.11781860955745 138.905 > 109 110 La 0.33333333333333 0.16666666666667 0.11781860955745 138.905 > 109 111 La 0.66666666666667 0.16666666666667 0.11781860955745 138.905 > 109 112 La 0.00000000000000 0.50000000000000 0.11781860955745 138.905 > 109 113 La 0.33333333333333 0.50000000000000 0.11781860955745 138.905 > 109 114 La 0.66666666666667 0.50000000000000 0.11781860955745 138.905 > 109 115 La 0.00000000000000 0.83333333333333 0.11781860955745 138.905 > 109 116 La 0.33333333333333 0.83333333333333 0.11781860955745 138.905 > 109 117 La 0.66666666666667 0.83333333333333 0.11781860955745 138.905 > 109 118 La 0.16666666666667 0.00000000000000 0.88218139044255 138.905 > 118 119 La 0.50000000000000 0.00000000000000 0.88218139044255 138.905 > 118 120 La 0.83333333333333 0.00000000000000 0.88218139044255 138.905 > 118 121 La 0.16666666666667 0.33333333333333 0.88218139044255 138.905 > 118 122 La 0.50000000000000 0.33333333333333 0.88218139044255 138.905 > 118 123 La 0.83333333333333 0.33333333333333 0.88218139044255 138.905 > 118 124 La 0.16666666666667 0.66666666666667 0.88218139044255 138.905 > 118 125 La 0.50000000000000 0.66666666666667 0.88218139044255 138.905 > 118 126 La 0.83333333333333 0.66666666666667 0.88218139044255 138.905 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2146173 0.0000000 0.0000000 0.0000000 5.2146173 0.0000000 0.0000000 0.0000000 4.7360507 -------------------------- Born effective charges -------------------------- 1 Li 0.9990385 0.0000000 0.0000000 0.0000000 0.9990385 0.0000000 0.0000000 0.0000000 1.4746427 2 Li 0.9990385 0.0000000 0.0000000 0.0000000 0.9990385 0.0000000 0.0000000 0.0000000 1.4746427 3 O -2.5480316 0.0000000 0.0000000 0.0000000 -2.5480316 0.0000000 0.0000000 0.0000000 -2.6881106 4 O -2.5480316 0.0000000 0.0000000 0.0000000 -2.5480316 0.0000000 0.0000000 0.0000000 -2.6881106 5 O -1.2480604 0.0000000 0.0000000 0.0000000 -1.2480604 0.0000000 0.0000000 0.0000000 -3.7857067 6 O -1.2480604 0.0000000 0.0000000 0.0000000 -1.2480604 0.0000000 0.0000000 0.0000000 -3.7857067 7 O -2.1005440 0.0000000 0.0000000 0.0000000 -4.9832770 0.0000000 0.0000000 0.0000000 -1.6178159 8 O -4.9832770 0.0000000 0.0000000 0.0000000 -2.1005440 0.0000000 0.0000000 0.0000000 -1.6178159 9 O -2.1005440 0.0000000 0.0000000 0.0000000 -4.9832770 0.0000000 0.0000000 0.0000000 -1.6178159 10 O -4.9832770 0.0000000 0.0000000 0.0000000 -2.1005440 0.0000000 0.0000000 0.0000000 -1.6178159 11 Ti 6.0318176 0.0000000 0.0000000 0.0000000 6.0318176 0.0000000 0.0000000 0.0000000 4.3881166 12 Ti 6.0318176 0.0000000 0.0000000 0.0000000 6.0318176 0.0000000 0.0000000 0.0000000 4.3881166 13 La 3.8490569 0.0000000 0.0000000 0.0000000 3.8490569 0.0000000 0.0000000 0.0000000 3.8466898 14 La 3.8490569 0.0000000 0.0000000 0.0000000 3.8490569 0.0000000 0.0000000 0.0000000 3.8466898 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (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 21:47:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:47:43]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.739802849999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.739802849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.096344430000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 3 O 0.00000000000000 0.50000000000000 0.92307193648536 15.999 4 O 0.50000000000000 0.00000000000000 0.07692806351464 15.999 5 O 0.00000000000000 0.50000000000000 0.55854047802462 15.999 6 O 0.50000000000000 0.00000000000000 0.44145952197539 15.999 7 O 0.00000000000000 0.00000000000000 0.74503739575677 15.999 8 O 0.50000000000000 0.50000000000000 0.74503739575677 15.999 9 O 0.50000000000000 0.50000000000000 0.25496260424323 15.999 10 O 0.00000000000000 0.00000000000000 0.25496260424323 15.999 11 Ti 0.00000000000000 0.50000000000000 0.70576347928806 47.867 12 Ti 0.50000000000000 0.00000000000000 0.29423652071194 47.867 13 La 0.00000000000000 0.50000000000000 0.11781860955745 138.905 14 La 0.50000000000000 0.00000000000000 0.88218139044255 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.219408549999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.219408549999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.096344430000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 10 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 10 11 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 10 12 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 10 13 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 10 14 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 10 15 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 10 16 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 10 17 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 10 18 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 10 19 O 0.00000000000000 0.16666666666667 0.92307193648536 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.92307193648536 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.92307193648536 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.92307193648536 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.92307193648536 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.92307193648536 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.92307193648536 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.92307193648536 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.92307193648536 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.07692806351464 15.999 > 28 29 O 0.50000000000000 0.00000000000000 0.07692806351464 15.999 > 28 30 O 0.83333333333333 0.00000000000000 0.07692806351464 15.999 > 28 31 O 0.16666666666667 0.33333333333333 0.07692806351464 15.999 > 28 32 O 0.50000000000000 0.33333333333333 0.07692806351464 15.999 > 28 33 O 0.83333333333333 0.33333333333333 0.07692806351464 15.999 > 28 34 O 0.16666666666667 0.66666666666667 0.07692806351464 15.999 > 28 35 O 0.50000000000000 0.66666666666667 0.07692806351464 15.999 > 28 36 O 0.83333333333333 0.66666666666667 0.07692806351464 15.999 > 28 37 O 0.00000000000000 0.16666666666667 0.55854047802462 15.999 > 37 38 O 0.33333333333333 0.16666666666667 0.55854047802462 15.999 > 37 39 O 0.66666666666667 0.16666666666667 0.55854047802462 15.999 > 37 40 O 0.00000000000000 0.50000000000000 0.55854047802462 15.999 > 37 41 O 0.33333333333333 0.50000000000000 0.55854047802462 15.999 > 37 42 O 0.66666666666667 0.50000000000000 0.55854047802462 15.999 > 37 43 O 0.00000000000000 0.83333333333333 0.55854047802462 15.999 > 37 44 O 0.33333333333333 0.83333333333333 0.55854047802462 15.999 > 37 45 O 0.66666666666667 0.83333333333333 0.55854047802462 15.999 > 37 46 O 0.16666666666667 0.00000000000000 0.44145952197539 15.999 > 46 47 O 0.50000000000000 0.00000000000000 0.44145952197539 15.999 > 46 48 O 0.83333333333333 0.00000000000000 0.44145952197539 15.999 > 46 49 O 0.16666666666667 0.33333333333333 0.44145952197539 15.999 > 46 50 O 0.50000000000000 0.33333333333333 0.44145952197539 15.999 > 46 51 O 0.83333333333333 0.33333333333333 0.44145952197539 15.999 > 46 52 O 0.16666666666667 0.66666666666667 0.44145952197539 15.999 > 46 53 O 0.50000000000000 0.66666666666667 0.44145952197539 15.999 > 46 54 O 0.83333333333333 0.66666666666667 0.44145952197539 15.999 > 46 55 O 0.00000000000000 0.00000000000000 0.74503739575677 15.999 > 55 56 O 0.33333333333333 0.00000000000000 0.74503739575677 15.999 > 55 57 O 0.66666666666667 0.00000000000000 0.74503739575677 15.999 > 55 58 O 0.00000000000000 0.33333333333333 0.74503739575677 15.999 > 55 59 O 0.33333333333333 0.33333333333333 0.74503739575677 15.999 > 55 60 O 0.66666666666667 0.33333333333333 0.74503739575677 15.999 > 55 61 O 0.00000000000000 0.66666666666667 0.74503739575677 15.999 > 55 62 O 0.33333333333333 0.66666666666667 0.74503739575677 15.999 > 55 63 O 0.66666666666667 0.66666666666667 0.74503739575677 15.999 > 55 64 O 0.16666666666667 0.16666666666667 0.74503739575677 15.999 > 64 65 O 0.50000000000000 0.16666666666667 0.74503739575677 15.999 > 64 66 O 0.83333333333333 0.16666666666667 0.74503739575677 15.999 > 64 67 O 0.16666666666667 0.50000000000000 0.74503739575677 15.999 > 64 68 O 0.50000000000000 0.50000000000000 0.74503739575677 15.999 > 64 69 O 0.83333333333333 0.50000000000000 0.74503739575677 15.999 > 64 70 O 0.16666666666667 0.83333333333333 0.74503739575677 15.999 > 64 71 O 0.50000000000000 0.83333333333333 0.74503739575677 15.999 > 64 72 O 0.83333333333333 0.83333333333333 0.74503739575677 15.999 > 64 73 O 0.16666666666667 0.16666666666667 0.25496260424323 15.999 > 73 74 O 0.50000000000000 0.16666666666667 0.25496260424323 15.999 > 73 75 O 0.83333333333333 0.16666666666667 0.25496260424323 15.999 > 73 76 O 0.16666666666667 0.50000000000000 0.25496260424323 15.999 > 73 77 O 0.50000000000000 0.50000000000000 0.25496260424323 15.999 > 73 78 O 0.83333333333333 0.50000000000000 0.25496260424323 15.999 > 73 79 O 0.16666666666667 0.83333333333333 0.25496260424323 15.999 > 73 80 O 0.50000000000000 0.83333333333333 0.25496260424323 15.999 > 73 81 O 0.83333333333333 0.83333333333333 0.25496260424323 15.999 > 73 82 O 0.00000000000000 0.00000000000000 0.25496260424323 15.999 > 82 83 O 0.33333333333333 0.00000000000000 0.25496260424323 15.999 > 82 84 O 0.66666666666667 0.00000000000000 0.25496260424323 15.999 > 82 85 O 0.00000000000000 0.33333333333333 0.25496260424323 15.999 > 82 86 O 0.33333333333333 0.33333333333333 0.25496260424323 15.999 > 82 87 O 0.66666666666667 0.33333333333333 0.25496260424323 15.999 > 82 88 O 0.00000000000000 0.66666666666667 0.25496260424323 15.999 > 82 89 O 0.33333333333333 0.66666666666667 0.25496260424323 15.999 > 82 90 O 0.66666666666667 0.66666666666667 0.25496260424323 15.999 > 82 91 Ti 0.00000000000000 0.16666666666667 0.70576347928806 47.867 > 91 92 Ti 0.33333333333333 0.16666666666667 0.70576347928806 47.867 > 91 93 Ti 0.66666666666667 0.16666666666667 0.70576347928806 47.867 > 91 94 Ti 0.00000000000000 0.50000000000000 0.70576347928806 47.867 > 91 95 Ti 0.33333333333333 0.50000000000000 0.70576347928806 47.867 > 91 96 Ti 0.66666666666667 0.50000000000000 0.70576347928806 47.867 > 91 97 Ti 0.00000000000000 0.83333333333333 0.70576347928806 47.867 > 91 98 Ti 0.33333333333333 0.83333333333333 0.70576347928806 47.867 > 91 99 Ti 0.66666666666667 0.83333333333333 0.70576347928806 47.867 > 91 100 Ti 0.16666666666667 0.00000000000000 0.29423652071194 47.867 > 100 101 Ti 0.50000000000000 0.00000000000000 0.29423652071194 47.867 > 100 102 Ti 0.83333333333333 0.00000000000000 0.29423652071194 47.867 > 100 103 Ti 0.16666666666667 0.33333333333333 0.29423652071194 47.867 > 100 104 Ti 0.50000000000000 0.33333333333333 0.29423652071194 47.867 > 100 105 Ti 0.83333333333333 0.33333333333333 0.29423652071194 47.867 > 100 106 Ti 0.16666666666667 0.66666666666667 0.29423652071194 47.867 > 100 107 Ti 0.50000000000000 0.66666666666667 0.29423652071194 47.867 > 100 108 Ti 0.83333333333333 0.66666666666667 0.29423652071194 47.867 > 100 109 La 0.00000000000000 0.16666666666667 0.11781860955745 138.905 > 109 110 La 0.33333333333333 0.16666666666667 0.11781860955745 138.905 > 109 111 La 0.66666666666667 0.16666666666667 0.11781860955745 138.905 > 109 112 La 0.00000000000000 0.50000000000000 0.11781860955745 138.905 > 109 113 La 0.33333333333333 0.50000000000000 0.11781860955745 138.905 > 109 114 La 0.66666666666667 0.50000000000000 0.11781860955745 138.905 > 109 115 La 0.00000000000000 0.83333333333333 0.11781860955745 138.905 > 109 116 La 0.33333333333333 0.83333333333333 0.11781860955745 138.905 > 109 117 La 0.66666666666667 0.83333333333333 0.11781860955745 138.905 > 109 118 La 0.16666666666667 0.00000000000000 0.88218139044255 138.905 > 118 119 La 0.50000000000000 0.00000000000000 0.88218139044255 138.905 > 118 120 La 0.83333333333333 0.00000000000000 0.88218139044255 138.905 > 118 121 La 0.16666666666667 0.33333333333333 0.88218139044255 138.905 > 118 122 La 0.50000000000000 0.33333333333333 0.88218139044255 138.905 > 118 123 La 0.83333333333333 0.33333333333333 0.88218139044255 138.905 > 118 124 La 0.16666666666667 0.66666666666667 0.88218139044255 138.905 > 118 125 La 0.50000000000000 0.66666666666667 0.88218139044255 138.905 > 118 126 La 0.83333333333333 0.66666666666667 0.88218139044255 138.905 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.2146173 0.0000000 0.0000000 0.0000000 5.2146173 0.0000000 0.0000000 0.0000000 4.7360507 -------------------------- Born effective charges -------------------------- 1 Li 0.9990385 0.0000000 0.0000000 0.0000000 0.9990385 0.0000000 0.0000000 0.0000000 1.4746427 2 Li 0.9990385 0.0000000 0.0000000 0.0000000 0.9990385 0.0000000 0.0000000 0.0000000 1.4746427 3 O -2.5480316 0.0000000 0.0000000 0.0000000 -2.5480316 0.0000000 0.0000000 0.0000000 -2.6881106 4 O -2.5480316 0.0000000 0.0000000 0.0000000 -2.5480316 0.0000000 0.0000000 0.0000000 -2.6881106 5 O -1.2480604 0.0000000 0.0000000 0.0000000 -1.2480604 0.0000000 0.0000000 0.0000000 -3.7857067 6 O -1.2480604 0.0000000 0.0000000 0.0000000 -1.2480604 0.0000000 0.0000000 0.0000000 -3.7857067 7 O -2.1005440 0.0000000 0.0000000 0.0000000 -4.9832770 0.0000000 0.0000000 0.0000000 -1.6178159 8 O -4.9832770 0.0000000 0.0000000 0.0000000 -2.1005440 0.0000000 0.0000000 0.0000000 -1.6178159 9 O -2.1005440 0.0000000 0.0000000 0.0000000 -4.9832770 0.0000000 0.0000000 0.0000000 -1.6178159 10 O -4.9832770 0.0000000 0.0000000 0.0000000 -2.1005440 0.0000000 0.0000000 0.0000000 -1.6178159 11 Ti 6.0318176 0.0000000 0.0000000 0.0000000 6.0318176 0.0000000 0.0000000 0.0000000 4.3881166 12 Ti 6.0318176 0.0000000 0.0000000 0.0000000 6.0318176 0.0000000 0.0000000 0.0000000 4.3881166 13 La 3.8490569 0.0000000 0.0000000 0.0000000 3.8490569 0.0000000 0.0000000 0.0000000 3.8466898 14 La 3.8490569 0.0000000 0.0000000 0.0000000 3.8490569 0.0000000 0.0000000 0.0000000 3.8466898 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 4 ] 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: 0.75, Number of G-points: 287, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 84 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 2.242 ( 0.000 0.000 -0.000) 0.000 2.242 ( 0.000 0.000 -0.000) 0.000 3.668 ( 0.000 -0.000 -0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.594 ( -0.000 0.000 -0.000) 0.000 4.594 ( 0.000 0.000 0.000) 0.000 5.001 ( 0.000 -0.000 0.000) 0.000 5.108 ( 0.000 0.000 -0.000) 0.000 5.108 ( -0.000 0.000 0.000) 0.000 6.782 ( -0.000 0.000 0.000) 0.000 6.782 ( 0.000 0.000 0.000) 0.000 6.976 ( 0.000 0.000 -0.000) 0.000 6.999 ( 0.000 0.000 0.000) 0.000 7.121 ( 0.000 0.000 0.000) 0.000 7.121 ( 0.000 0.000 -0.000) 0.000 8.773 ( 0.000 -0.000 0.000) 0.000 8.806 ( 0.000 0.000 -0.000) 0.000 9.015 ( 0.000 -0.000 -0.000) 0.000 9.015 ( 0.000 -0.000 0.000) 0.000 9.060 ( 0.000 0.000 0.000) 0.000 9.060 ( 0.000 0.000 -0.000) 0.000 9.245 ( 0.000 0.000 0.000) 0.000 10.882 ( 0.000 0.000 0.000) 0.000 10.882 ( 0.000 0.000 -0.000) 0.000 11.704 ( -0.000 0.000 0.000) 0.000 12.461 ( -0.000 0.000 0.000) 0.000 12.461 ( 0.000 0.000 0.000) 0.000 14.042 ( 0.000 0.000 0.000) 0.000 14.266 ( 0.000 -0.000 0.000) 0.000 14.266 ( -0.000 0.000 0.000) 0.000 15.152 ( 0.000 0.000 -0.000) 0.000 15.963 ( 0.000 0.000 0.000) 0.000 17.219 ( 0.000 0.000 0.000) 0.000 17.219 ( 0.000 -0.000 0.000) 0.000 17.232 ( -0.000 0.000 0.000) 0.000 17.232 ( -0.000 0.000 -0.000) 0.000 23.326 ( -0.000 0.000 0.000) 0.000 25.306 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 37.073 0.000 0.000) 37.073 0.814 ( 37.855 0.000 0.000) 37.855 1.252 ( 55.994 0.000 0.000) 55.994 2.314 ( 6.242 0.000 0.000) 6.242 2.336 ( 8.303 0.000 0.000) 8.303 3.412 ( -15.744 0.000 0.000) 15.744 3.732 ( 6.018 0.000 0.000) 6.018 4.306 ( -11.546 0.000 0.000) 11.546 4.633 ( 3.598 0.000 0.000) 3.598 4.781 ( 37.633 0.000 0.000) 37.633 5.228 ( 11.306 0.000 0.000) 11.306 5.635 ( 44.715 0.000 0.000) 44.715 5.929 ( -15.285 0.000 0.000) 15.285 6.663 ( -9.707 0.000 0.000) 9.707 6.859 ( 7.379 0.000 0.000) 7.379 7.140 ( 1.890 0.000 0.000) 1.890 7.170 ( 14.443 0.000 0.000) 14.443 7.173 ( 2.099 0.000 0.000) 2.099 7.415 ( 29.102 0.000 0.000) 29.102 8.717 ( -4.677 0.000 0.000) 4.677 8.955 ( 15.047 0.000 0.000) 15.047 9.136 ( 11.664 0.000 0.000) 11.664 9.178 ( 11.335 0.000 0.000) 11.335 9.271 ( 17.497 0.000 0.000) 17.497 9.325 ( 7.579 0.000 0.000) 7.579 10.844 ( -3.695 0.000 0.000) 3.695 10.977 ( 8.973 0.000 0.000) 8.973 11.286 ( -13.192 0.000 0.000) 13.192 11.923 ( 12.610 0.000 0.000) 12.610 12.480 ( 1.834 0.000 0.000) 1.834 13.900 ( -10.788 0.000 0.000) 10.788 14.230 ( -3.502 0.000 0.000) 3.502 14.297 ( 1.069 0.000 0.000) 1.069 14.533 ( -3.923 0.000 0.000) 3.923 15.120 ( -2.328 0.000 0.000) 2.328 15.720 ( -17.401 0.000 0.000) 17.401 17.170 ( -4.708 0.000 0.000) 4.708 17.183 ( -4.730 0.000 0.000) 4.730 17.732 ( 40.752 0.000 0.000) 40.752 22.629 ( 4.720 0.000 0.000) 4.720 23.353 ( 2.614 0.000 0.000) 2.614 25.189 ( -10.939 0.000 0.000) 10.939 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 40.475 0.000 0.000) 40.475 1.527 ( 30.958 0.000 0.000) 30.958 2.167 ( 28.518 0.000 0.000) 28.518 2.469 ( 8.690 0.000 0.000) 8.690 2.538 ( 10.215 0.000 0.000) 10.215 3.347 ( 13.751 0.000 0.000) 13.751 3.905 ( 10.548 0.000 0.000) 10.548 4.257 ( 6.582 0.000 0.000) 6.582 4.731 ( 5.539 0.000 0.000) 5.539 5.462 ( 4.256 0.000 0.000) 4.256 5.550 ( 19.310 0.000 0.000) 19.310 5.645 ( 10.559 0.000 0.000) 10.559 6.566 ( 1.293 0.000 0.000) 1.293 6.601 ( 40.934 0.000 0.000) 40.934 7.075 ( 13.328 0.000 0.000) 13.328 7.171 ( 3.367 0.000 0.000) 3.367 7.196 ( 3.347 0.000 0.000) 3.347 7.497 ( 17.412 0.000 0.000) 17.412 8.171 ( 42.991 0.000 0.000) 42.991 8.601 ( -5.837 0.000 0.000) 5.837 9.367 ( 22.777 0.000 0.000) 22.777 9.488 ( 22.231 0.000 0.000) 22.231 9.515 ( 20.839 0.000 0.000) 20.839 9.535 ( 11.889 0.000 0.000) 11.889 9.662 ( 17.869 0.000 0.000) 17.869 10.732 ( -7.065 0.000 0.000) 7.065 11.070 ( -6.766 0.000 0.000) 6.766 11.230 ( 14.646 0.000 0.000) 14.646 12.157 ( 10.059 0.000 0.000) 10.059 12.536 ( 3.631 0.000 0.000) 3.631 13.691 ( -7.985 0.000 0.000) 7.985 14.124 ( -6.628 0.000 0.000) 6.628 14.287 ( -1.831 0.000 0.000) 1.831 14.379 ( -11.355 0.000 0.000) 11.355 15.101 ( 1.362 0.000 0.000) 1.362 15.377 ( -15.137 0.000 0.000) 15.137 17.028 ( -8.999 0.000 0.000) 8.999 17.040 ( -9.050 0.000 0.000) 9.050 18.681 ( 48.331 0.000 0.000) 48.331 22.743 ( 5.574 0.000 0.000) 5.574 23.426 ( 4.054 0.000 0.000) 4.054 24.886 ( -17.746 0.000 0.000) 17.746 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( 22.076 0.000 0.000) 22.076 2.264 ( 30.141 0.000 0.000) 30.141 2.445 ( 4.839 0.000 0.000) 4.839 2.720 ( 18.755 0.000 0.000) 18.755 2.724 ( 7.543 0.000 0.000) 7.543 3.944 ( 37.560 0.000 0.000) 37.560 4.150 ( 12.792 0.000 0.000) 12.792 4.527 ( 17.938 0.000 0.000) 17.938 4.843 ( 4.975 0.000 0.000) 4.975 5.151 ( -16.962 0.000 0.000) 16.962 5.989 ( 22.477 0.000 0.000) 22.477 6.082 ( 13.781 0.000 0.000) 13.781 6.742 ( -13.017 0.000 0.000) 13.017 6.772 ( 18.323 0.000 0.000) 18.323 7.271 ( 3.731 0.000 0.000) 3.731 7.399 ( 18.051 0.000 0.000) 18.051 7.767 ( 34.565 0.000 0.000) 34.565 7.918 ( 24.300 0.000 0.000) 24.300 8.562 ( 7.364 0.000 0.000) 7.364 9.091 ( 43.783 0.000 0.000) 43.783 9.757 ( 8.077 0.000 0.000) 8.077 9.817 ( 17.841 0.000 0.000) 17.841 9.950 ( 11.940 0.000 0.000) 11.940 9.986 ( 22.106 0.000 0.000) 22.106 10.026 ( 29.198 0.000 0.000) 29.198 10.577 ( -5.948 0.000 0.000) 5.948 11.062 ( 7.525 0.000 0.000) 7.525 11.516 ( 11.406 0.000 0.000) 11.406 12.343 ( 8.108 0.000 0.000) 8.108 12.629 ( 5.360 0.000 0.000) 5.360 13.609 ( 0.062 0.000 0.000) 0.062 13.962 ( -9.044 0.000 0.000) 9.044 14.086 ( -16.136 0.000 0.000) 16.136 14.230 ( -3.894 0.000 0.000) 3.894 15.122 ( -8.494 0.000 0.000) 8.494 15.185 ( 6.731 0.000 0.000) 6.731 16.807 ( -12.301 0.000 0.000) 12.301 16.818 ( -12.391 0.000 0.000) 12.391 19.643 ( 44.239 0.000 0.000) 44.239 22.826 ( 1.893 0.000 0.000) 1.893 23.500 ( 2.539 0.000 0.000) 2.539 24.486 ( -20.581 0.000 0.000) 20.581 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.442 ( 14.158 0.000 0.000) 14.158 2.543 ( 6.545 0.000 0.000) 6.545 2.679 ( 13.851 0.000 0.000) 13.851 2.842 ( 3.922 0.000 0.000) 3.922 3.273 ( 30.241 0.000 0.000) 30.241 4.412 ( 12.295 0.000 0.000) 12.295 4.673 ( 22.898 0.000 0.000) 22.898 4.856 ( -3.520 0.000 0.000) 3.520 4.923 ( 2.630 0.000 0.000) 2.630 4.933 ( 20.464 0.000 0.000) 20.464 6.236 ( 2.899 0.000 0.000) 2.899 6.411 ( -17.168 0.000 0.000) 17.168 6.444 ( 21.125 0.000 0.000) 21.125 7.193 ( 20.347 0.000 0.000) 20.347 7.337 ( 2.424 0.000 0.000) 2.424 7.814 ( 22.145 0.000 0.000) 22.145 8.063 ( 0.762 0.000 0.000) 0.762 8.498 ( 31.222 0.000 0.000) 31.222 9.085 ( 35.175 0.000 0.000) 35.175 9.779 ( 5.535 0.000 0.000) 5.535 9.922 ( 24.608 0.000 0.000) 24.608 9.946 ( -1.038 0.000 0.000) 1.038 10.110 ( -10.890 0.000 0.000) 10.890 10.297 ( 17.673 0.000 0.000) 17.673 10.647 ( 30.017 0.000 0.000) 30.017 10.760 ( 23.470 0.000 0.000) 23.470 11.395 ( 22.786 0.000 0.000) 22.786 11.653 ( 1.799 0.000 0.000) 1.799 12.488 ( 5.986 0.000 0.000) 5.986 12.756 ( 6.990 0.000 0.000) 6.990 13.651 ( 2.404 0.000 0.000) 2.404 13.759 ( -10.519 0.000 0.000) 10.519 13.763 ( -14.020 0.000 0.000) 14.020 14.092 ( -10.538 0.000 0.000) 10.538 15.105 ( 8.236 0.000 0.000) 8.236 15.375 ( 11.581 0.000 0.000) 11.581 16.535 ( -13.662 0.000 0.000) 13.662 16.544 ( -13.794 0.000 0.000) 13.794 20.486 ( 37.829 0.000 0.000) 37.829 22.802 ( -4.559 0.000 0.000) 4.559 23.509 ( -1.847 0.000 0.000) 1.847 24.057 ( -20.729 0.000 0.000) 20.729 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.672 ( 8.561 0.000 0.000) 8.561 2.733 ( 11.362 0.000 0.000) 11.362 2.889 ( 0.761 0.000 0.000) 0.761 2.916 ( 9.171 0.000 0.000) 9.171 3.818 ( 21.046 0.000 0.000) 21.046 4.513 ( -12.573 0.000 0.000) 12.573 4.641 ( 9.740 0.000 0.000) 9.740 4.947 ( -0.309 0.000 0.000) 0.309 5.332 ( 23.462 0.000 0.000) 23.462 5.341 ( 18.917 0.000 0.000) 18.917 6.093 ( -12.735 0.000 0.000) 12.735 6.214 ( -5.089 0.000 0.000) 5.089 6.837 ( 16.765 0.000 0.000) 16.765 7.358 ( -0.762 0.000 0.000) 0.762 7.575 ( 16.389 0.000 0.000) 16.389 8.036 ( -2.021 0.000 0.000) 2.021 8.301 ( 24.926 0.000 0.000) 24.926 9.152 ( 31.076 0.000 0.000) 31.076 9.710 ( 20.600 0.000 0.000) 20.600 9.728 ( -4.088 0.000 0.000) 4.088 9.777 ( -19.638 0.000 0.000) 19.638 9.881 ( -2.169 0.000 0.000) 2.169 10.412 ( 18.544 0.000 0.000) 18.544 10.590 ( 10.134 0.000 0.000) 10.134 11.209 ( 23.367 0.000 0.000) 23.367 11.255 ( 21.494 0.000 0.000) 21.494 11.629 ( -2.256 0.000 0.000) 2.256 11.810 ( 11.777 0.000 0.000) 11.777 12.627 ( 10.294 0.000 0.000) 10.294 12.915 ( 8.466 0.000 0.000) 8.466 13.536 ( -10.995 0.000 0.000) 10.995 13.561 ( -4.939 0.000 0.000) 4.939 13.664 ( -1.321 0.000 0.000) 1.321 13.796 ( -17.483 0.000 0.000) 17.483 15.419 ( 19.185 0.000 0.000) 19.185 15.639 ( 12.936 0.000 0.000) 12.936 16.269 ( -11.547 0.000 0.000) 11.547 16.274 ( -11.711 0.000 0.000) 11.711 21.206 ( 32.325 0.000 0.000) 32.325 22.633 ( -11.941 0.000 0.000) 11.941 23.430 ( -5.177 0.000 0.000) 5.177 23.658 ( -17.171 0.000 0.000) 17.171 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.807 ( 4.817 0.000 0.000) 4.817 2.876 ( -1.973 0.000 0.000) 1.973 2.956 ( 8.578 0.000 0.000) 8.578 3.033 ( 1.427 0.000 0.000) 1.427 4.120 ( 9.440 0.000 0.000) 9.440 4.290 ( -8.862 0.000 0.000) 8.862 4.809 ( 6.505 0.000 0.000) 6.505 4.910 ( -3.342 0.000 0.000) 3.342 5.693 ( 11.891 0.000 0.000) 11.891 5.704 ( 15.568 0.000 0.000) 15.568 5.899 ( -6.364 0.000 0.000) 6.364 6.032 ( -12.161 0.000 0.000) 12.161 7.125 ( 11.139 0.000 0.000) 11.139 7.295 ( -5.507 0.000 0.000) 5.507 7.848 ( 9.742 0.000 0.000) 9.742 7.981 ( -3.860 0.000 0.000) 3.860 8.823 ( 25.400 0.000 0.000) 25.400 9.330 ( -23.515 0.000 0.000) 23.515 9.678 ( 0.356 0.000 0.000) 0.356 9.721 ( 22.291 0.000 0.000) 22.291 9.732 ( -4.617 0.000 0.000) 4.617 9.994 ( -1.563 0.000 0.000) 1.563 10.676 ( 7.077 0.000 0.000) 7.077 10.715 ( 2.457 0.000 0.000) 2.457 11.557 ( 9.397 0.000 0.000) 9.397 11.571 ( 8.029 0.000 0.000) 8.029 11.644 ( 4.977 0.000 0.000) 4.977 11.807 ( -8.219 0.000 0.000) 8.219 12.968 ( 20.689 0.000 0.000) 20.689 13.103 ( 9.703 0.000 0.000) 9.703 13.312 ( -10.620 0.000 0.000) 10.620 13.400 ( -20.567 0.000 0.000) 20.567 13.543 ( 2.122 0.000 0.000) 2.122 13.609 ( -3.563 0.000 0.000) 3.563 15.760 ( 11.467 0.000 0.000) 11.467 15.835 ( 4.169 0.000 0.000) 4.169 16.094 ( -4.673 0.000 0.000) 4.673 16.096 ( -4.849 0.000 0.000) 4.849 21.818 ( 27.015 0.000 0.000) 27.015 22.305 ( -20.017 0.000 0.000) 20.017 23.341 ( -2.131 0.000 0.000) 2.131 23.392 ( -7.824 0.000 0.000) 7.824 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 18.546 18.546 0.000) 26.228 0.989 ( 26.616 26.616 0.000) 37.640 1.738 ( 27.867 27.867 0.000) 39.410 2.329 ( 3.759 3.759 0.000) 5.316 2.428 ( 5.807 5.807 0.000) 8.212 3.418 ( 4.037 4.037 0.000) 5.710 3.804 ( 6.322 6.322 0.000) 8.941 4.102 ( -7.604 -7.604 0.000) 10.754 4.794 ( -11.801 -11.801 0.000) 16.689 4.938 ( 15.736 15.736 0.000) 22.254 5.091 ( 26.106 26.106 0.000) 36.919 5.925 ( 29.214 29.214 0.000) 41.315 6.025 ( -2.985 -2.985 0.000) 4.222 6.838 ( 6.445 6.445 0.000) 9.114 6.908 ( 5.411 5.411 0.000) 7.653 7.125 ( 1.004 1.004 0.000) 1.420 7.259 ( 3.236 3.236 0.000) 4.576 7.424 ( 14.778 14.778 0.000) 20.900 7.598 ( 23.103 23.103 0.000) 32.673 8.724 ( -0.941 -0.941 0.000) 1.330 9.030 ( 9.375 9.375 0.000) 13.259 9.051 ( 2.761 2.761 0.000) 3.904 9.119 ( 3.058 3.058 0.000) 4.324 9.446 ( 7.970 7.970 0.000) 11.272 9.576 ( 19.397 19.397 0.000) 27.432 10.879 ( 0.127 0.127 0.000) 0.179 11.005 ( 5.844 5.844 0.000) 8.264 11.258 ( -4.618 -4.618 0.000) 6.530 12.073 ( 10.666 10.666 0.000) 15.084 12.385 ( -3.639 -3.639 0.000) 5.146 13.839 ( -5.631 -5.631 0.000) 7.963 14.061 ( -9.826 -9.826 0.000) 13.895 14.403 ( 4.371 4.371 0.000) 6.181 14.537 ( -3.027 -3.027 0.000) 4.281 15.113 ( -0.101 -0.101 0.000) 0.143 15.574 ( -12.027 -12.027 0.000) 17.009 17.072 ( -6.899 -6.899 0.000) 9.757 17.101 ( -6.232 -6.232 0.000) 8.814 18.136 ( 34.055 34.055 0.000) 48.161 22.722 ( 6.756 6.756 0.000) 9.554 23.384 ( 2.929 2.929 0.000) 4.142 25.081 ( -10.058 -10.058 0.000) 14.224 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 29.977 -5.673 0.000) 30.509 1.656 ( 35.405 14.840 0.000) 38.389 2.165 ( 14.785 -0.893 0.000) 14.812 2.455 ( 7.864 0.532 0.000) 7.882 2.556 ( 7.255 0.311 0.000) 7.262 3.643 ( 15.749 25.323 0.000) 29.821 4.005 ( 14.319 8.088 0.000) 16.445 4.107 ( 7.488 -4.091 0.000) 8.532 4.793 ( 7.148 -29.911 0.000) 30.753 5.192 ( 10.541 31.274 0.000) 33.003 5.631 ( 16.398 0.397 0.000) 16.403 5.999 ( 9.509 18.004 0.000) 20.360 6.666 ( 31.475 8.018 0.000) 32.480 6.833 ( 1.298 20.342 0.000) 20.383 7.157 ( 2.497 2.231 0.000) 3.348 7.178 ( 15.063 5.090 0.000) 15.900 7.305 ( 7.079 4.982 0.000) 8.657 7.711 ( 16.056 18.949 0.000) 24.836 8.255 ( 36.129 11.260 0.000) 37.843 8.655 ( -4.804 5.045 0.000) 6.966 9.281 ( 13.351 -9.742 0.000) 16.527 9.328 ( 23.541 -7.758 0.000) 24.787 9.398 ( 22.577 3.546 0.000) 22.854 9.636 ( 9.909 6.219 0.000) 11.700 9.955 ( 16.204 15.638 0.000) 22.519 10.810 ( -5.603 6.388 0.000) 8.497 11.156 ( -3.357 5.517 0.000) 6.458 11.236 ( 14.488 1.251 0.000) 14.542 12.229 ( 3.838 4.917 0.000) 6.238 12.426 ( 7.220 -6.638 0.000) 9.807 13.687 ( -8.714 -0.858 0.000) 8.756 13.883 ( -6.637 -15.095 0.000) 16.490 14.380 ( -11.511 -1.689 0.000) 11.634 14.455 ( 0.777 8.828 0.000) 8.862 15.137 ( 2.637 3.366 0.000) 4.276 15.305 ( -13.016 -6.598 0.000) 14.593 16.911 ( -9.012 -9.767 0.000) 13.289 16.943 ( -9.181 -8.244 0.000) 12.339 18.960 ( 43.131 24.768 0.000) 49.736 22.865 ( 6.530 10.186 0.000) 12.099 23.466 ( 4.604 3.796 0.000) 5.967 24.800 ( -16.579 -8.054 0.000) 18.432 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 16.422 -11.029 0.000) 19.782 2.313 ( 24.301 4.741 0.000) 24.759 2.475 ( 17.102 -1.453 0.000) 17.163 2.679 ( 12.226 -1.283 0.000) 12.293 2.761 ( 17.255 2.088 0.000) 17.381 3.966 ( 15.329 8.060 0.000) 17.319 4.354 ( 15.015 -3.918 0.000) 15.518 4.401 ( 22.697 15.295 0.000) 27.369 4.911 ( 0.863 -17.253 0.000) 17.274 5.400 ( 9.585 37.892 0.000) 39.086 5.764 ( 7.438 -9.842 0.000) 12.337 6.420 ( 21.328 21.077 0.000) 29.985 6.711 ( -15.222 -2.395 0.000) 15.409 6.969 ( 11.841 17.206 0.000) 20.887 7.301 ( 6.685 2.581 0.000) 7.166 7.512 ( 17.738 6.965 0.000) 19.056 7.821 ( 31.244 4.043 0.000) 31.504 8.125 ( 24.438 19.388 0.000) 31.195 8.607 ( 4.263 5.557 0.000) 7.004 8.966 ( 31.196 -8.346 0.000) 32.293 9.595 ( 16.180 -16.764 0.000) 23.299 9.788 ( 5.960 3.200 0.000) 6.764 9.834 ( 14.599 1.572 0.000) 14.684 10.016 ( 39.356 0.516 0.000) 39.360 10.257 ( 13.128 11.196 0.000) 17.254 10.704 ( -0.932 9.441 0.000) 9.487 11.180 ( 6.742 8.510 0.000) 10.857 11.530 ( 12.555 1.736 0.000) 12.674 12.297 ( 3.850 -6.304 0.000) 7.387 12.593 ( 7.546 -0.130 0.000) 7.547 13.485 ( -10.861 -14.171 0.000) 17.855 13.815 ( -0.101 -4.593 0.000) 4.594 14.102 ( -14.462 0.531 0.000) 14.471 14.436 ( -2.932 12.489 0.000) 12.829 15.081 ( -7.209 -3.704 0.000) 8.105 15.226 ( 6.161 3.760 0.000) 7.218 16.699 ( -11.525 -9.630 0.000) 15.019 16.725 ( -11.930 -8.353 0.000) 14.564 19.832 ( 40.685 17.215 0.000) 44.177 22.964 ( 2.518 12.230 0.000) 12.487 23.552 ( 3.212 5.034 0.000) 5.972 24.425 ( -19.436 -5.824 0.000) 20.290 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 11.362 -12.242 0.000) 16.702 2.657 ( 12.295 -0.869 0.000) 12.325 2.820 ( 14.787 10.175 0.000) 17.949 2.844 ( 6.224 -0.088 0.000) 6.225 3.320 ( 29.947 4.559 0.000) 30.292 4.275 ( 13.935 -5.042 0.000) 14.819 4.673 ( 15.071 -4.181 0.000) 15.640 4.814 ( -5.046 0.244 0.000) 5.052 4.881 ( 20.076 6.595 0.000) 21.132 5.573 ( 6.870 38.729 0.000) 39.334 5.997 ( 12.156 -9.374 0.000) 15.350 6.341 ( -18.477 -5.496 0.000) 19.277 6.784 ( 15.057 19.866 0.000) 24.928 7.276 ( 16.755 10.913 0.000) 19.996 7.421 ( 4.858 5.737 0.000) 7.518 7.917 ( 21.568 7.034 0.000) 22.686 8.118 ( 0.982 5.523 0.000) 5.610 8.699 ( 30.354 19.064 0.000) 35.844 9.016 ( 30.539 -5.849 0.000) 31.094 9.521 ( 22.562 -27.139 0.000) 35.292 9.815 ( -1.805 2.434 0.000) 3.031 9.862 ( 4.017 -12.931 0.000) 13.541 9.984 ( 7.064 -6.963 0.000) 9.919 10.257 ( -10.557 7.004 0.000) 12.670 10.869 ( 39.438 12.649 0.000) 41.417 11.027 ( 26.662 14.129 0.000) 30.175 11.436 ( 17.002 3.707 0.000) 17.402 11.711 ( 4.804 6.560 0.000) 8.131 12.407 ( 7.156 -8.952 0.000) 11.461 12.698 ( 1.824 -2.790 0.000) 3.334 13.253 ( -11.341 -25.245 0.000) 27.676 13.825 ( -1.106 -1.110 0.000) 1.566 13.842 ( -9.178 6.399 0.000) 11.189 14.313 ( -8.815 15.563 0.000) 17.886 15.088 ( 8.974 -1.368 0.000) 9.077 15.395 ( 10.274 1.878 0.000) 10.445 16.446 ( -12.650 -8.138 0.000) 15.041 16.464 ( -13.043 -7.377 0.000) 14.984 20.617 ( 35.580 11.926 0.000) 37.526 22.947 ( -4.528 13.102 0.000) 13.862 23.576 ( -1.194 6.405 0.000) 6.515 24.020 ( -19.331 -3.317 0.000) 19.613 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( 12.445 -10.013 0.000) 15.973 2.811 ( 2.032 -2.590 0.000) 3.292 3.003 ( 9.586 3.973 0.000) 10.377 3.065 ( 9.177 15.065 0.000) 17.640 3.861 ( 21.244 3.885 0.000) 21.596 4.439 ( -1.156 -3.016 0.000) 3.230 4.748 ( 4.013 3.605 0.000) 5.395 4.936 ( 9.377 0.432 0.000) 9.387 5.286 ( 16.657 -3.648 0.000) 17.052 5.654 ( 0.097 19.899 0.000) 19.899 6.043 ( -7.975 3.053 0.000) 8.540 6.162 ( 2.814 0.202 0.000) 2.821 7.075 ( 13.478 16.637 0.000) 21.411 7.489 ( 1.357 8.957 0.000) 9.059 7.618 ( 15.625 7.906 0.000) 17.511 8.084 ( -2.536 6.534 0.000) 7.009 8.390 ( 24.121 6.606 0.000) 25.010 9.324 ( 29.140 16.334 0.000) 33.406 9.582 ( 18.157 -12.495 0.000) 22.041 9.696 ( -3.614 -6.177 0.000) 7.157 9.759 ( -9.113 -2.912 0.000) 9.567 9.957 ( 14.739 -28.589 0.000) 32.164 9.983 ( -8.553 7.564 0.000) 11.418 10.196 ( 6.299 -21.790 0.000) 22.682 11.501 ( 14.278 6.442 0.000) 15.664 11.536 ( 24.667 18.324 0.000) 30.728 11.764 ( 10.722 -2.752 0.000) 11.069 11.781 ( 5.853 19.946 0.000) 20.787 12.609 ( 10.695 -1.483 0.000) 10.797 12.682 ( 1.077 -17.218 0.000) 17.252 13.028 ( -10.418 -29.384 0.000) 31.176 13.697 ( -11.797 -5.311 0.000) 12.937 13.765 ( 1.404 14.944 0.000) 15.010 14.128 ( -7.953 21.056 0.000) 22.508 15.402 ( 18.771 -1.446 0.000) 18.826 15.633 ( 11.869 -0.536 0.000) 11.881 16.199 ( -10.700 -6.375 0.000) 12.455 16.210 ( -11.001 -5.987 0.000) 12.524 21.302 ( 31.192 8.674 0.000) 32.375 22.767 ( -13.153 11.788 0.000) 17.662 23.508 ( -4.816 7.550 0.000) 8.955 23.659 ( -14.919 0.562 0.000) 14.930 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.639 ( 9.553 -6.967 0.000) 11.824 2.782 ( -4.285 -4.098 0.000) 5.929 3.170 ( 5.333 8.065 0.000) 9.669 3.195 ( 2.997 12.993 0.000) 13.334 4.174 ( 9.862 4.872 0.000) 11.000 4.328 ( -6.602 4.033 0.000) 7.736 4.899 ( 7.683 3.980 0.000) 8.653 5.012 ( -2.122 6.464 0.000) 6.804 5.539 ( 7.654 -11.793 0.000) 14.059 5.619 ( -1.762 -11.695 0.000) 11.827 6.022 ( 3.741 18.896 0.000) 19.263 6.127 ( -4.930 11.380 0.000) 12.402 7.321 ( 9.822 13.728 0.000) 16.880 7.464 ( -3.974 11.645 0.000) 12.304 7.885 ( 9.796 7.323 0.000) 12.231 8.022 ( -4.067 6.921 0.000) 8.027 8.893 ( 24.335 5.554 0.000) 24.961 9.370 ( -21.330 3.250 0.000) 21.576 9.640 ( 0.189 -4.399 0.000) 4.403 9.700 ( -4.970 -4.069 0.000) 6.423 9.852 ( 19.850 12.820 0.000) 23.630 10.041 ( 4.131 -1.125 0.000) 4.281 10.178 ( 6.038 -35.968 0.000) 36.472 10.240 ( -1.791 -27.359 0.000) 27.417 11.624 ( 4.308 -1.262 0.000) 4.489 11.753 ( -5.455 -4.077 0.000) 6.811 11.927 ( 9.076 23.363 0.000) 25.065 11.961 ( 5.969 25.596 0.000) 26.282 12.678 ( 4.863 -24.045 0.000) 24.532 12.828 ( -8.913 -28.811 0.000) 30.159 12.988 ( 19.048 -4.360 0.000) 19.540 13.376 ( -18.118 -5.459 0.000) 18.922 13.853 ( 5.965 20.027 0.000) 20.897 13.984 ( -6.567 21.972 0.000) 22.933 15.738 ( 11.428 -2.090 0.000) 11.618 15.815 ( 3.926 -1.836 0.000) 4.334 16.036 ( -4.421 -5.316 0.000) 6.914 16.041 ( -4.745 -5.105 0.000) 6.970 21.902 ( 27.138 7.450 0.000) 28.142 22.407 ( -21.504 8.738 0.000) 23.211 23.418 ( -2.702 7.675 0.000) 8.137 23.442 ( -5.705 5.336 0.000) 7.812 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 12.119 12.119 0.000) 17.139 2.067 ( 22.691 22.691 0.000) 32.090 2.167 ( 2.967 2.967 0.000) 4.197 2.516 ( 5.150 5.150 0.000) 7.283 2.585 ( 5.510 5.510 0.000) 7.792 4.148 ( 9.610 9.610 0.000) 13.590 4.167 ( 8.553 8.553 0.000) 12.096 4.251 ( 24.772 24.772 0.000) 35.032 4.441 ( -2.844 -2.844 0.000) 4.022 5.590 ( -2.882 -2.882 0.000) 4.076 5.761 ( 22.503 22.503 0.000) 31.824 6.461 ( 25.286 25.286 0.000) 35.759 6.861 ( 2.691 2.691 0.000) 3.805 7.234 ( 9.846 9.846 0.000) 13.924 7.236 ( 4.028 4.028 0.000) 5.697 7.265 ( 12.847 12.847 0.000) 18.168 7.453 ( 16.251 16.251 0.000) 22.982 8.023 ( 11.980 11.980 0.000) 16.943 8.768 ( 4.366 4.366 0.000) 6.175 8.775 ( 32.895 32.895 0.000) 46.520 9.188 ( 1.006 1.006 0.000) 1.423 9.327 ( 12.328 12.328 0.000) 17.435 9.588 ( 16.027 16.027 0.000) 22.666 9.785 ( 7.799 7.799 0.000) 11.030 10.222 ( 10.627 10.627 0.000) 15.029 10.895 ( -0.359 -0.359 0.000) 0.508 11.237 ( 2.862 2.862 0.000) 4.048 11.342 ( 10.138 10.138 0.000) 14.338 12.176 ( -6.210 -6.210 0.000) 8.783 12.496 ( 9.466 9.466 0.000) 13.387 13.480 ( -17.951 -17.951 0.000) 25.387 13.750 ( 1.254 1.254 0.000) 1.774 14.272 ( -8.323 -8.323 0.000) 11.770 14.598 ( 5.073 5.073 0.000) 7.174 15.137 ( -8.792 -8.792 0.000) 12.434 15.224 ( 4.661 4.661 0.000) 6.592 16.688 ( -11.182 -11.182 0.000) 15.813 16.743 ( -10.760 -10.760 0.000) 15.216 19.585 ( 33.663 33.663 0.000) 47.606 23.091 ( 10.573 10.573 0.000) 14.953 23.572 ( 6.184 6.184 0.000) 8.745 24.571 ( -13.686 -13.686 0.000) 19.354 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 12.985 -0.699 0.000) 13.004 2.378 ( 18.562 -5.320 0.000) 19.309 2.440 ( 12.897 7.115 0.000) 14.730 2.672 ( 8.853 1.080 0.000) 8.919 2.897 ( 24.844 12.492 0.000) 27.807 4.240 ( 3.146 15.071 0.000) 15.396 4.400 ( 13.134 6.714 0.000) 14.751 4.560 ( 14.012 -0.480 0.000) 14.021 4.746 ( 14.727 4.413 0.000) 15.374 5.604 ( 7.052 -4.946 0.000) 8.614 6.147 ( 15.876 31.112 0.000) 34.929 6.646 ( -19.308 -5.066 0.000) 19.962 6.908 ( 15.990 22.972 0.000) 27.990 7.353 ( 6.942 2.048 0.000) 7.238 7.395 ( 12.469 23.998 0.000) 27.045 7.632 ( 18.154 5.749 0.000) 19.043 7.913 ( 21.548 5.958 0.000) 22.356 8.346 ( 20.064 -4.343 0.000) 20.529 8.830 ( 3.302 15.261 0.000) 15.614 9.195 ( 12.272 37.297 0.000) 39.264 9.306 ( 9.520 -11.043 0.000) 14.580 9.870 ( 9.538 4.073 0.000) 10.371 9.952 ( 12.934 11.981 0.000) 17.631 10.090 ( 43.604 7.099 0.000) 44.178 10.466 ( 13.648 9.830 0.000) 16.820 10.830 ( -0.943 0.900 0.000) 1.304 11.317 ( 5.927 4.104 0.000) 7.209 11.612 ( 14.747 6.662 0.000) 16.182 12.096 ( -0.965 -10.881 0.000) 10.924 12.665 ( 5.512 5.233 0.000) 7.600 13.093 ( -19.041 -21.418 0.000) 28.658 13.788 ( 1.123 -0.428 0.000) 1.202 14.084 ( -8.507 -1.934 0.000) 8.724 14.658 ( 0.317 8.711 0.000) 8.717 14.994 ( -3.235 -3.861 0.000) 5.037 15.323 ( 5.121 5.108 0.000) 7.233 16.459 ( -11.076 -12.608 0.000) 16.782 16.510 ( -11.790 -11.804 0.000) 16.683 20.280 ( 33.032 24.596 0.000) 41.183 23.260 ( 4.982 14.666 0.000) 15.489 23.697 ( 5.231 8.567 0.000) 10.037 24.260 ( -15.988 -9.656 0.000) 18.678 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( 12.756 -1.914 0.000) 12.898 2.687 ( 10.942 4.283 0.000) 11.750 2.834 ( 22.345 -7.794 0.000) 23.665 2.847 ( 8.692 0.934 0.000) 8.742 3.459 ( 27.111 8.803 0.000) 28.505 4.328 ( 5.619 9.756 0.000) 11.259 4.686 ( 14.386 3.964 0.000) 14.922 4.784 ( -0.090 -1.240 0.000) 1.243 4.948 ( 14.294 0.433 0.000) 14.300 5.890 ( 17.453 -2.733 0.000) 17.665 6.173 ( -23.547 -2.229 0.000) 23.652 6.431 ( 9.727 32.087 0.000) 33.529 7.152 ( 9.690 13.911 0.000) 16.954 7.492 ( 6.088 1.044 0.000) 6.177 7.709 ( 16.436 30.376 0.000) 34.537 8.037 ( 21.541 4.282 0.000) 21.963 8.214 ( 8.189 -0.270 0.000) 8.194 8.780 ( 19.596 -22.175 0.000) 29.593 8.963 ( 9.571 4.529 0.000) 10.589 9.473 ( 16.118 33.917 0.000) 37.552 9.527 ( 10.054 -14.660 0.000) 17.777 9.900 ( -2.578 6.657 0.000) 7.139 10.049 ( -0.193 11.198 0.000) 11.199 10.431 ( -12.584 8.928 0.000) 15.429 11.046 ( 40.060 5.371 0.000) 40.419 11.187 ( 25.439 2.512 0.000) 25.562 11.512 ( 13.821 2.422 0.000) 14.032 11.931 ( 16.528 12.918 0.000) 20.977 12.159 ( 7.876 -12.832 0.000) 15.056 12.675 ( -4.888 -0.689 0.000) 4.936 12.713 ( -17.504 -25.932 0.000) 31.287 13.745 ( -6.271 -6.569 0.000) 9.082 13.986 ( 0.026 7.456 0.000) 7.456 14.608 ( -4.191 12.397 0.000) 13.086 15.067 ( 10.260 -0.167 0.000) 10.262 15.448 ( 7.314 3.056 0.000) 7.927 16.234 ( -10.726 -11.692 0.000) 15.867 16.266 ( -11.657 -11.222 0.000) 16.180 20.929 ( 30.078 17.203 0.000) 34.650 23.261 ( -5.678 14.523 0.000) 15.594 23.763 ( 0.897 11.366 0.000) 11.402 23.946 ( -13.524 -2.489 0.000) 13.751 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( 14.778 -0.249 0.000) 14.780 2.815 ( 1.258 3.030 0.000) 3.281 3.073 ( 12.477 3.189 0.000) 12.878 3.210 ( 13.246 -2.865 0.000) 13.552 3.952 ( 20.045 4.139 0.000) 20.468 4.462 ( 5.917 6.546 0.000) 8.824 4.706 ( -3.070 -5.599 0.000) 6.385 4.972 ( 12.420 2.874 0.000) 12.748 5.254 ( 12.694 1.141 0.000) 12.745 5.693 ( -21.509 -6.056 0.000) 22.345 6.210 ( 12.649 1.630 0.000) 12.753 6.562 ( 2.468 33.652 0.000) 33.743 7.344 ( 9.039 8.630 0.000) 12.497 7.587 ( 2.834 0.827 0.000) 2.952 8.041 ( 15.184 31.612 0.000) 35.069 8.321 ( 3.587 10.242 0.000) 10.852 8.507 ( 23.704 3.362 0.000) 23.941 9.086 ( 10.150 -34.965 0.000) 36.408 9.171 ( 9.079 -20.411 0.000) 22.339 9.620 ( -2.447 -8.950 0.000) 9.279 9.766 ( -0.707 3.420 0.000) 3.493 9.904 ( 15.630 31.417 0.000) 35.091 9.978 ( -11.478 -0.313 0.000) 11.483 10.235 ( 0.989 16.491 0.000) 16.521 11.532 ( 9.895 -10.304 0.000) 14.286 11.547 ( 8.810 0.924 0.000) 8.858 11.918 ( 22.127 7.139 0.000) 23.251 12.236 ( 4.997 13.889 0.000) 14.760 12.334 ( -2.199 -14.497 0.000) 14.663 12.439 ( -2.464 -20.085 0.000) 20.236 12.610 ( 9.936 2.758 0.000) 10.312 13.528 ( -13.953 -10.989 0.000) 17.761 14.075 ( 7.383 14.502 0.000) 16.273 14.513 ( -5.065 16.119 0.000) 16.896 15.369 ( 17.225 -1.493 0.000) 17.289 15.621 ( 8.965 -0.516 0.000) 8.980 16.030 ( -8.692 -9.503 0.000) 12.879 16.045 ( -9.331 -9.511 0.000) 13.324 21.522 ( 27.747 11.697 0.000) 30.111 23.015 ( -17.538 8.910 0.000) 19.671 23.733 ( -7.141 8.590 0.000) 11.171 23.734 ( -3.256 14.044 0.000) 14.417 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.585 ( 11.727 1.519 0.000) 11.825 2.766 ( -5.687 2.589 0.000) 6.248 3.295 ( 7.903 3.610 0.000) 8.688 3.364 ( 1.748 1.947 0.000) 2.616 4.274 ( 11.561 2.752 0.000) 11.884 4.451 ( -5.991 6.017 0.000) 8.491 4.809 ( 11.937 -8.867 0.000) 14.869 5.066 ( -8.110 -0.828 0.000) 8.152 5.409 ( -1.874 -5.127 0.000) 5.459 5.416 ( 2.532 0.322 0.000) 2.552 6.414 ( 7.771 12.369 0.000) 14.607 6.540 ( -4.155 25.479 0.000) 25.816 7.510 ( 6.619 5.200 0.000) 8.417 7.599 ( -1.846 2.327 0.000) 2.970 8.294 ( 8.357 30.073 0.000) 31.212 8.370 ( 0.373 22.394 0.000) 22.397 8.995 ( 23.254 1.362 0.000) 23.294 9.232 ( 5.063 -35.739 0.000) 36.096 9.280 ( 0.450 -35.608 0.000) 35.611 9.434 ( -16.054 2.529 0.000) 16.252 9.688 ( -2.934 -5.568 0.000) 6.294 9.712 ( -7.671 -6.812 0.000) 10.259 10.251 ( 12.679 25.438 0.000) 28.423 10.344 ( 3.381 17.349 0.000) 17.675 11.619 ( 0.480 1.734 0.000) 1.799 11.623 ( 0.676 -7.908 0.000) 7.937 12.132 ( -4.534 -25.725 0.000) 26.122 12.149 ( -5.944 -19.866 0.000) 20.736 12.340 ( 15.840 7.078 0.000) 17.350 12.533 ( -0.393 15.690 0.000) 15.695 12.938 ( 15.064 2.503 0.000) 15.270 13.223 ( -14.335 -8.110 0.000) 16.470 14.242 ( 8.129 17.296 0.000) 19.111 14.394 ( -6.570 17.621 0.000) 18.806 15.682 ( 11.071 -3.194 0.000) 11.522 15.764 ( 3.247 -3.009 0.000) 4.427 15.894 ( -3.999 -7.951 0.000) 8.900 15.901 ( -4.281 -8.053 0.000) 9.120 22.074 ( 25.954 8.063 0.000) 27.177 22.585 ( -23.411 6.620 0.000) 24.329 23.644 ( -1.650 14.710 0.000) 14.802 23.661 ( -2.952 15.693 0.000) 15.968 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 5.772 5.772 0.000) 8.164 2.385 ( 8.090 8.090 0.000) 11.441 2.612 ( 9.988 9.988 0.000) 14.125 2.745 ( 5.864 5.864 0.000) 8.293 3.247 ( 20.008 20.008 0.000) 28.295 4.457 ( 6.660 6.660 0.000) 9.419 4.578 ( 9.957 9.957 0.000) 14.082 4.687 ( 12.037 12.037 0.000) 17.024 4.829 ( 1.246 1.246 0.000) 1.762 5.616 ( 7.231 7.231 0.000) 10.226 6.436 ( -15.900 -15.900 0.000) 22.486 6.641 ( 18.370 18.370 0.000) 25.980 7.235 ( 8.876 8.876 0.000) 12.552 7.407 ( 3.904 3.904 0.000) 5.521 7.779 ( 10.011 10.011 0.000) 14.157 7.950 ( 26.091 26.091 0.000) 36.898 8.062 ( 6.535 6.535 0.000) 9.242 8.262 ( 1.120 1.120 0.000) 1.583 9.130 ( 10.154 10.154 0.000) 14.359 9.139 ( -3.535 -3.535 0.000) 4.999 9.876 ( 5.309 5.309 0.000) 7.508 10.209 ( 35.719 35.719 0.000) 50.514 10.317 ( 24.674 24.674 0.000) 34.894 10.339 ( 19.547 19.547 0.000) 27.644 10.702 ( 8.129 8.129 0.000) 11.497 10.756 ( 2.597 2.597 0.000) 3.673 11.369 ( 2.144 2.144 0.000) 3.032 11.789 ( 10.006 10.006 0.000) 14.150 11.918 ( -5.248 -5.248 0.000) 7.422 12.663 ( -19.315 -19.315 0.000) 27.316 12.726 ( -0.836 -0.836 0.000) 1.182 13.737 ( -5.394 -5.394 0.000) 7.628 14.063 ( 1.184 1.184 0.000) 1.675 14.783 ( 3.283 3.283 0.000) 4.644 14.969 ( 2.415 2.415 0.000) 3.415 15.422 ( 4.460 4.460 0.000) 6.307 16.208 ( -11.472 -11.472 0.000) 16.224 16.261 ( -12.044 -12.044 0.000) 17.033 20.794 ( 24.751 24.751 0.000) 35.004 23.486 ( 4.955 4.955 0.000) 7.007 23.879 ( 8.433 8.433 0.000) 11.925 24.067 ( -7.351 -7.351 0.000) 10.396 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( 12.265 -0.873 0.000) 12.296 2.677 ( 17.745 -2.485 0.000) 17.918 2.830 ( 8.712 8.923 0.000) 12.470 2.899 ( 10.123 4.380 0.000) 11.030 3.661 ( 19.036 10.033 0.000) 21.518 4.572 ( 4.667 11.370 0.000) 12.290 4.757 ( -5.649 -2.512 0.000) 6.182 4.803 ( 12.066 7.313 0.000) 14.109 5.000 ( 16.178 6.733 0.000) 17.523 5.873 ( 15.771 1.734 0.000) 15.866 6.030 ( -22.005 -9.560 0.000) 23.992 6.958 ( 12.511 15.172 0.000) 19.665 7.351 ( 4.320 6.466 0.000) 7.776 7.504 ( 4.798 1.087 0.000) 4.919 8.008 ( 11.385 -10.623 0.000) 15.571 8.126 ( 0.011 -4.548 0.000) 4.548 8.313 ( 12.294 16.033 0.000) 20.204 8.515 ( 18.795 11.998 0.000) 22.298 9.073 ( -0.946 -1.777 0.000) 2.013 9.332 ( 7.925 -1.111 0.000) 8.002 9.900 ( -1.194 3.951 0.000) 4.128 10.372 ( -14.420 10.127 0.000) 17.621 10.503 ( 10.943 49.015 0.000) 50.221 10.678 ( 4.572 20.288 0.000) 20.797 11.153 ( 25.199 7.114 0.000) 26.184 11.251 ( 21.781 8.586 0.000) 23.412 11.498 ( 14.773 -4.285 0.000) 15.382 11.961 ( 12.630 -4.533 0.000) 13.418 12.005 ( 7.615 -15.034 0.000) 16.852 12.393 ( -0.682 4.359 0.000) 4.412 12.623 ( -7.248 -4.909 0.000) 8.754 13.550 ( -12.620 -12.415 0.000) 17.703 14.158 ( 7.813 9.503 0.000) 12.302 14.813 ( 0.166 7.613 0.000) 7.615 15.097 ( 9.652 3.195 0.000) 10.167 15.512 ( 4.530 3.011 0.000) 5.439 15.994 ( -9.273 -11.122 0.000) 14.481 16.026 ( -10.529 -11.619 0.000) 15.679 21.287 ( 23.185 17.121 0.000) 28.822 23.397 ( -12.420 -2.967 0.000) 12.770 24.011 ( 0.667 9.366 0.000) 9.390 24.016 ( 4.373 12.307 0.000) 13.061 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( 17.271 -0.548 0.000) 17.280 2.921 ( 0.898 6.643 0.000) 6.704 3.030 ( 15.298 -9.168 0.000) 17.835 3.145 ( 11.399 3.681 0.000) 11.979 3.997 ( 13.415 -0.113 0.000) 13.416 4.595 ( -7.742 -4.008 0.000) 8.718 4.683 ( 5.075 11.902 0.000) 12.938 5.063 ( 12.165 6.572 0.000) 13.827 5.322 ( 13.099 5.434 0.000) 14.182 5.584 ( -20.023 -4.559 0.000) 20.535 6.208 ( 16.544 -0.812 0.000) 16.564 7.099 ( -0.723 15.836 0.000) 15.853 7.456 ( 6.093 2.941 0.000) 6.766 7.592 ( 3.824 0.310 0.000) 3.837 8.123 ( 1.231 -23.262 0.000) 23.294 8.205 ( 6.858 -31.778 0.000) 32.510 8.619 ( 17.261 12.398 0.000) 21.251 8.845 ( 13.579 19.627 0.000) 23.867 9.088 ( 1.911 3.206 0.000) 3.732 9.459 ( 4.388 -3.869 0.000) 5.850 9.826 ( -6.003 3.433 0.000) 6.915 9.996 ( -20.514 0.892 0.000) 20.534 10.707 ( 8.525 38.644 0.000) 39.574 10.775 ( 4.247 35.706 0.000) 35.958 11.365 ( 5.421 0.807 0.000) 5.481 11.466 ( 3.154 -15.446 0.000) 15.765 11.837 ( 14.789 -12.417 0.000) 19.311 11.947 ( -7.979 -5.203 0.000) 9.526 12.141 ( -6.204 -5.234 0.000) 8.117 12.717 ( 18.839 18.271 0.000) 26.244 12.749 ( 23.334 9.664 0.000) 25.256 13.254 ( -13.794 -15.128 0.000) 20.473 14.355 ( 10.412 12.728 0.000) 16.444 14.789 ( -2.597 10.804 0.000) 11.112 15.350 ( 14.045 -0.279 0.000) 14.048 15.613 ( 5.041 -0.355 0.000) 5.053 15.831 ( -6.430 -9.448 0.000) 11.428 15.838 ( -7.501 -10.230 0.000) 12.685 21.753 ( 22.277 10.453 0.000) 24.608 23.062 ( -18.803 -3.373 0.000) 19.103 24.023 ( -0.106 17.358 0.000) 17.358 24.055 ( -0.221 16.130 0.000) 16.132 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.659 ( 13.853 3.701 0.000) 14.339 2.868 ( -6.244 6.355 0.000) 8.909 3.269 ( 7.262 -9.247 0.000) 11.758 3.309 ( 3.537 -2.537 0.000) 4.353 4.226 ( 9.500 -6.142 0.000) 11.313 4.414 ( -9.093 -6.371 0.000) 11.103 4.846 ( 10.634 10.025 0.000) 14.615 5.106 ( -12.479 5.924 0.000) 13.814 5.393 ( 5.290 2.022 0.000) 5.663 5.471 ( 0.866 4.425 0.000) 4.508 6.566 ( 18.206 3.189 0.000) 18.483 6.921 ( -14.861 11.289 0.000) 18.662 7.582 ( 5.264 1.663 0.000) 5.521 7.640 ( 0.008 1.859 0.000) 1.859 8.194 ( 4.789 -38.517 0.000) 38.813 8.265 ( -0.975 -41.125 0.000) 41.137 8.965 ( 13.378 20.081 0.000) 24.129 9.109 ( -1.532 13.223 0.000) 13.312 9.130 ( 16.480 6.136 0.000) 17.585 9.497 ( -8.057 5.834 0.000) 9.948 9.593 ( -9.503 -5.546 0.000) 11.003 9.675 ( -7.612 3.608 0.000) 8.424 10.829 ( 2.958 22.788 0.000) 22.979 10.839 ( 1.611 27.781 0.000) 27.828 11.507 ( 8.587 4.834 0.000) 9.854 11.545 ( 5.950 -23.292 0.000) 24.040 11.760 ( -9.173 11.504 0.000) 14.714 11.808 ( -12.384 -9.871 0.000) 15.836 12.291 ( 19.659 -10.184 0.000) 22.140 12.699 ( -17.479 -6.164 0.000) 18.534 13.153 ( 11.657 15.485 0.000) 19.383 13.207 ( 4.745 10.787 0.000) 11.785 14.557 ( 8.741 13.294 0.000) 15.910 14.705 ( -5.632 12.606 0.000) 13.807 15.612 ( 9.867 -3.464 0.000) 10.458 15.688 ( 1.685 -5.088 0.000) 5.359 15.726 ( -3.252 -8.593 0.000) 9.188 15.734 ( -3.372 -6.502 0.000) 7.324 22.207 ( 21.860 4.746 0.000) 22.369 22.649 ( -21.019 0.001 0.000) 21.019 24.016 ( -0.094 19.782 0.000) 19.782 24.031 ( -1.452 18.998 0.000) 19.053 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 3.248 3.248 0.000) 4.593 2.781 ( 10.113 10.113 0.000) 14.303 2.983 ( 5.494 5.494 0.000) 7.770 3.052 ( 9.318 9.318 0.000) 13.178 3.842 ( 7.285 7.285 0.000) 10.303 4.668 ( -5.817 -5.817 0.000) 8.227 4.761 ( 7.207 7.207 0.000) 10.192 4.993 ( 11.252 11.252 0.000) 15.913 5.217 ( 12.947 12.947 0.000) 18.310 5.781 ( -14.228 -14.228 0.000) 20.121 5.980 ( 8.614 8.614 0.000) 12.181 7.114 ( 3.156 3.156 0.000) 4.463 7.447 ( 3.097 3.097 0.000) 4.380 7.543 ( 2.217 2.217 0.000) 3.135 7.737 ( -11.435 -11.435 0.000) 16.172 8.031 ( -7.661 -7.661 0.000) 10.834 8.505 ( 10.612 10.612 0.000) 15.008 8.959 ( -3.477 -3.477 0.000) 4.917 8.966 ( 19.483 19.483 0.000) 27.553 9.402 ( 4.735 4.735 0.000) 6.696 9.920 ( -1.001 -1.001 0.000) 1.416 10.329 ( -10.496 -10.496 0.000) 14.844 10.990 ( 5.233 5.233 0.000) 7.400 11.145 ( 4.864 4.864 0.000) 6.879 11.375 ( -0.702 -0.702 0.000) 0.992 11.577 ( 25.692 25.692 0.000) 36.334 11.597 ( -11.227 -11.227 0.000) 15.877 11.789 ( 30.208 30.208 0.000) 42.720 12.080 ( 20.069 20.069 0.000) 28.381 12.504 ( -2.982 -2.982 0.000) 4.217 12.642 ( 16.609 16.609 0.000) 23.488 13.241 ( -17.282 -17.282 0.000) 24.440 14.373 ( 11.037 11.037 0.000) 15.608 14.927 ( 3.556 3.556 0.000) 5.029 15.197 ( 6.481 6.481 0.000) 9.165 15.568 ( 2.413 2.413 0.000) 3.412 15.789 ( -8.596 -8.596 0.000) 12.157 15.804 ( -9.673 -9.673 0.000) 13.679 21.627 ( 16.000 16.000 0.000) 22.627 23.219 ( -12.305 -12.305 0.000) 17.401 24.225 ( 9.188 9.188 0.000) 12.993 24.236 ( 8.543 8.543 0.000) 12.082 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.211 ( 16.569 -8.048 0.000) 18.420 2.998 ( 9.641 5.163 0.000) 10.937 3.060 ( 0.833 6.310 0.000) 6.365 3.195 ( 3.566 -0.285 0.000) 3.578 3.976 ( 6.549 -0.363 0.000) 6.559 4.523 ( -8.168 -3.030 0.000) 8.711 4.890 ( 5.919 7.391 0.000) 9.469 5.251 ( 12.925 11.324 0.000) 17.184 5.481 ( -13.922 -5.817 0.000) 15.088 5.483 ( 11.327 9.913 0.000) 15.052 6.214 ( 14.230 1.995 0.000) 14.370 7.164 ( 1.836 -9.848 0.000) 10.018 7.472 ( -0.938 -5.443 0.000) 5.523 7.553 ( -4.201 -2.402 0.000) 4.839 7.597 ( -2.114 -20.644 0.000) 20.752 7.771 ( -13.731 -9.966 0.000) 16.967 8.772 ( 15.241 6.974 0.000) 16.761 9.003 ( 6.635 -7.046 0.000) 9.678 9.239 ( 7.137 12.539 0.000) 14.428 9.500 ( 4.560 3.908 0.000) 6.006 9.880 ( -2.673 1.180 0.000) 2.922 10.022 ( -17.748 2.439 0.000) 17.915 10.961 ( -6.321 -26.681 0.000) 27.420 11.018 ( -9.732 1.694 0.000) 9.878 11.464 ( 1.438 22.079 0.000) 22.126 11.548 ( 12.664 -13.887 0.000) 18.794 11.826 ( 4.040 13.634 0.000) 14.220 12.239 ( -2.017 32.553 0.000) 32.616 12.254 ( 8.827 31.830 0.000) 33.031 12.845 ( -17.892 -14.498 0.000) 23.028 12.958 ( 34.692 9.966 0.000) 36.095 13.120 ( 24.843 11.938 0.000) 27.562 14.598 ( 10.470 10.837 0.000) 15.068 14.961 ( -0.301 5.963 0.000) 5.971 15.361 ( 9.229 1.451 0.000) 9.342 15.601 ( -0.586 -1.429 0.000) 1.544 15.639 ( -6.167 -8.860 0.000) 10.795 15.655 ( -3.097 -6.935 0.000) 7.595 21.952 ( 15.732 9.024 0.000) 18.136 22.932 ( -15.119 -8.442 0.000) 17.316 24.356 ( 3.585 13.655 0.000) 14.118 24.357 ( 3.358 12.447 0.000) 12.892 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.610 ( 20.069 -10.036 0.000) 22.438 2.955 ( -11.782 -1.508 0.000) 11.879 3.151 ( 5.086 0.736 0.000) 5.139 3.212 ( -1.109 -3.722 0.000) 3.884 4.138 ( 9.184 -0.692 0.000) 9.210 4.337 ( -9.725 -0.991 0.000) 9.775 5.027 ( 7.760 5.918 0.000) 9.759 5.217 ( -10.826 2.333 0.000) 11.075 5.500 ( 9.510 9.175 0.000) 13.215 5.609 ( 0.023 9.125 0.000) 9.125 6.587 ( 21.948 -0.672 0.000) 21.959 7.049 ( -18.727 1.688 0.000) 18.803 7.377 ( -1.589 -36.190 0.000) 36.224 7.425 ( -3.174 -33.563 0.000) 33.713 7.609 ( 2.118 -3.405 0.000) 4.010 7.654 ( -2.014 -1.915 0.000) 2.779 9.121 ( 17.922 2.292 0.000) 18.068 9.165 ( 7.594 -4.816 0.000) 8.992 9.284 ( -1.634 2.733 0.000) 3.185 9.491 ( -11.985 -4.171 0.000) 12.690 9.740 ( -2.402 14.593 0.000) 14.790 9.807 ( -4.491 6.862 0.000) 8.201 10.844 ( -3.196 -21.809 0.000) 22.042 10.859 ( -4.698 -8.695 0.000) 9.883 11.572 ( 7.356 16.128 0.000) 17.727 11.713 ( -3.471 0.410 0.000) 3.496 11.911 ( 12.515 -5.656 0.000) 13.734 12.207 ( -11.733 15.591 0.000) 19.513 12.310 ( 8.045 40.186 0.000) 40.983 12.512 ( -12.272 8.145 0.000) 14.729 13.478 ( 13.894 15.180 0.000) 20.579 13.515 ( 9.921 15.813 0.000) 18.668 14.790 ( 7.924 9.431 0.000) 12.318 14.915 ( -4.151 7.886 0.000) 8.912 15.530 ( 3.181 -5.513 0.000) 6.365 15.548 ( -1.991 -7.247 0.000) 7.516 15.569 ( 2.327 -5.431 0.000) 5.908 15.643 ( -1.291 -3.591 0.000) 3.816 22.278 ( 16.028 2.490 0.000) 16.220 22.609 ( -16.050 -3.399 0.000) 16.406 24.392 ( 0.516 15.125 0.000) 15.134 24.392 ( 0.508 15.670 0.000) 15.678 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( 4.008 4.008 0.000) 5.668 3.065 ( -11.183 -11.183 0.000) 15.816 3.135 ( 6.412 6.412 0.000) 9.069 3.180 ( 3.893 3.893 0.000) 5.506 4.036 ( 6.191 6.191 0.000) 8.755 4.456 ( -3.943 -3.943 0.000) 5.576 5.003 ( 4.371 4.371 0.000) 6.181 5.343 ( -6.783 -6.783 0.000) 9.592 5.507 ( 12.305 12.305 0.000) 17.402 5.697 ( 9.863 9.863 0.000) 13.948 6.305 ( 7.206 7.206 0.000) 10.191 6.882 ( -12.613 -12.613 0.000) 17.837 7.084 ( -18.319 -18.319 0.000) 25.907 7.468 ( -18.044 -18.044 0.000) 25.518 7.546 ( 1.960 1.960 0.000) 2.772 7.586 ( 0.652 0.652 0.000) 0.923 8.945 ( 2.158 2.158 0.000) 3.053 8.945 ( 9.918 9.918 0.000) 14.026 9.343 ( -1.400 -1.400 0.000) 1.980 9.528 ( -1.716 -1.716 0.000) 2.427 9.879 ( -0.607 -0.607 0.000) 0.858 10.108 ( 4.063 4.063 0.000) 5.746 10.470 ( -17.646 -17.646 0.000) 24.956 11.010 ( -6.136 -6.136 0.000) 8.677 11.361 ( 0.035 0.035 0.000) 0.050 11.725 ( 6.969 6.969 0.000) 9.856 11.844 ( -1.365 -1.365 0.000) 1.931 12.388 ( -20.504 -20.504 0.000) 28.997 13.020 ( 25.107 25.107 0.000) 35.507 13.115 ( 23.886 23.886 0.000) 33.780 13.172 ( 25.193 25.193 0.000) 35.628 13.434 ( 19.098 19.098 0.000) 27.008 14.798 ( 8.569 8.569 0.000) 12.118 15.039 ( 1.726 1.726 0.000) 2.441 15.412 ( 3.450 3.450 0.000) 4.879 15.484 ( -5.908 -5.908 0.000) 8.355 15.500 ( -5.687 -5.687 0.000) 8.043 15.602 ( -0.935 -0.935 0.000) 1.322 22.133 ( 8.869 8.869 0.000) 12.543 22.737 ( -10.106 -10.106 0.000) 14.292 24.551 ( 6.393 6.393 0.000) 9.041 24.562 ( 6.475 6.475 0.000) 9.157 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( 16.296 -9.505 0.000) 18.866 2.746 ( -18.293 -14.906 0.000) 23.597 3.228 ( 2.459 4.444 0.000) 5.079 3.238 ( 1.363 3.475 0.000) 3.733 4.194 ( 8.214 5.066 0.000) 9.651 4.349 ( -6.532 1.347 0.000) 6.669 5.094 ( 4.869 1.545 0.000) 5.108 5.208 ( -6.159 -2.101 0.000) 6.508 5.733 ( 8.796 12.174 0.000) 15.019 5.824 ( 0.977 10.857 0.000) 10.900 6.545 ( 16.602 -2.939 0.000) 16.860 6.722 ( -2.731 -24.478 0.000) 24.629 6.806 ( -8.065 -24.189 0.000) 25.498 7.004 ( -23.721 -8.646 0.000) 25.248 7.591 ( 1.993 0.175 0.000) 2.001 7.611 ( 0.271 -1.252 0.000) 1.281 9.059 ( 7.880 -3.798 0.000) 8.748 9.174 ( 9.936 3.108 0.000) 10.411 9.241 ( -5.334 -5.042 0.000) 7.340 9.419 ( -9.004 -2.877 0.000) 9.452 9.884 ( 1.904 0.219 0.000) 1.916 9.997 ( -9.591 7.007 0.000) 11.878 10.463 ( 12.123 -9.934 0.000) 15.673 10.760 ( -15.105 0.719 0.000) 15.123 11.554 ( 15.622 -15.953 0.000) 22.328 11.812 ( 1.585 7.890 0.000) 8.047 11.836 ( 0.065 4.048 0.000) 4.049 11.948 ( -20.527 -19.943 0.000) 28.619 13.266 ( 3.917 42.248 0.000) 42.429 13.277 ( 3.706 39.532 0.000) 39.705 13.758 ( 16.617 11.809 0.000) 20.385 13.810 ( 10.954 12.531 0.000) 16.644 14.947 ( 5.864 5.935 0.000) 8.343 15.033 ( -2.303 3.665 0.000) 4.328 15.400 ( -1.792 -5.867 0.000) 6.134 15.411 ( -2.677 -5.917 0.000) 6.495 15.500 ( 4.402 -2.182 0.000) 4.913 15.572 ( -2.316 -3.320 0.000) 4.048 22.322 ( 9.554 2.078 0.000) 9.777 22.526 ( -10.223 -4.326 0.000) 11.101 24.632 ( 1.869 8.153 0.000) 8.365 24.638 ( 1.354 8.177 0.000) 8.288 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( 2.259 2.259 0.000) 3.194 2.452 ( -12.218 -12.218 0.000) 17.278 3.293 ( 1.554 1.554 0.000) 2.198 3.293 ( 1.458 1.458 0.000) 2.062 4.301 ( 4.566 4.566 0.000) 6.458 4.360 ( -0.917 -0.917 0.000) 1.296 5.120 ( 1.397 1.397 0.000) 1.975 5.159 ( -2.324 -2.324 0.000) 3.287 5.964 ( 9.048 9.048 0.000) 12.796 6.008 ( 5.330 5.330 0.000) 7.537 6.377 ( -8.261 -8.261 0.000) 11.683 6.423 ( -11.324 -11.324 0.000) 16.015 6.547 ( 3.755 3.755 0.000) 5.311 6.751 ( -13.768 -13.768 0.000) 19.471 7.604 ( 0.734 0.734 0.000) 1.039 7.608 ( 0.310 0.310 0.000) 0.439 9.035 ( 1.486 1.486 0.000) 2.102 9.111 ( -5.477 -5.477 0.000) 7.746 9.274 ( 5.069 5.069 0.000) 7.169 9.362 ( -3.186 -3.186 0.000) 4.505 9.860 ( -0.502 -0.502 0.000) 0.710 9.929 ( -7.277 -7.277 0.000) 10.292 10.570 ( 14.151 14.151 0.000) 20.013 10.800 ( -3.091 -3.091 0.000) 4.372 11.314 ( -1.403 -1.403 0.000) 1.985 11.538 ( -18.245 -18.245 0.000) 25.803 11.916 ( 2.611 2.611 0.000) 3.692 11.921 ( 2.401 2.401 0.000) 3.396 13.822 ( 11.349 11.349 0.000) 16.050 13.838 ( 9.864 9.864 0.000) 13.950 13.996 ( 12.157 12.157 0.000) 17.192 14.036 ( 8.472 8.472 0.000) 11.981 15.037 ( 2.919 2.919 0.000) 4.128 15.069 ( -0.048 -0.048 0.000) 0.068 15.310 ( -2.413 -2.413 0.000) 3.413 15.316 ( -2.865 -2.865 0.000) 4.052 15.479 ( 0.301 0.301 0.000) 0.426 15.510 ( -2.497 -2.497 0.000) 3.531 22.371 ( 2.825 2.825 0.000) 3.995 22.440 ( -3.864 -3.864 0.000) 5.464 24.736 ( 2.387 2.387 0.000) 3.376 24.739 ( 2.129 2.129 0.000) 3.011 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 0.000 0.000 33.958) 33.958 0.758 ( 0.000 0.000 33.958) 33.958 0.926 ( 0.000 0.000 40.948) 40.948 2.096 ( -0.000 -0.000 -13.520) 13.520 2.096 ( -0.000 0.000 -13.520) 13.520 3.633 ( 0.000 0.000 -2.687) 2.687 3.633 ( -0.000 0.000 -2.687) 2.687 3.650 ( 0.000 0.000 -36.896) 36.896 4.441 ( 0.000 0.000 -8.022) 8.022 4.441 ( 0.000 0.000 -8.022) 8.022 5.428 ( 0.000 0.000 23.375) 23.375 5.428 ( 0.000 0.000 23.375) 23.375 5.655 ( -0.000 0.000 34.694) 34.694 6.483 ( 0.000 0.000 -21.311) 21.311 6.483 ( 0.000 0.000 -21.311) 21.311 6.813 ( 0.000 0.000 -15.440) 15.440 6.999 ( 0.000 0.000 0.018) 0.018 7.296 ( 0.000 0.000 9.317) 9.317 7.296 ( -0.000 -0.000 9.317) 9.317 8.806 ( -0.000 0.000 -0.059) 0.059 8.941 ( 0.000 0.000 -3.800) 3.800 8.941 ( -0.000 -0.000 -3.800) 3.800 9.122 ( -0.000 -0.000 2.795) 2.795 9.122 ( 0.000 -0.000 2.795) 2.795 9.245 ( 0.000 0.000 0.042) 0.042 10.882 ( 0.000 0.000 -0.028) 0.028 10.882 ( 0.000 -0.000 -0.028) 0.028 11.669 ( -0.000 0.000 -2.315) 2.315 12.092 ( 0.000 0.000 3.777) 3.777 12.461 ( 0.000 0.000 0.005) 0.005 12.461 ( -0.000 -0.000 0.005) 0.005 14.266 ( 0.000 0.000 -0.000) 0.000 14.266 ( 0.000 0.000 -0.000) 0.000 15.108 ( 0.000 0.000 -3.231) 3.231 16.000 ( -0.000 0.000 2.698) 2.698 16.285 ( -0.000 0.000 -0.330) 0.330 17.217 ( 0.000 0.000 -0.156) 0.156 17.217 ( 0.000 0.000 -0.156) 0.156 17.235 ( -0.000 -0.000 0.158) 0.158 17.235 ( -0.000 -0.000 0.158) 0.158 25.304 ( -0.000 -0.000 -0.148) 0.148 26.123 ( 0.000 0.000 0.072) 0.072 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 18.682 0.000 9.191) 20.821 1.097 ( 26.605 0.000 21.940) 34.485 1.535 ( 24.852 0.000 4.135) 25.193 2.212 ( 10.325 0.000 -11.351) 15.345 2.232 ( 15.830 0.000 0.404) 15.835 3.409 ( 2.713 0.000 1.141) 2.944 3.691 ( 5.591 0.000 -3.079) 6.383 4.327 ( 38.772 0.000 -28.493) 48.116 4.504 ( 5.820 0.000 -7.061) 9.150 4.649 ( -8.491 0.000 21.250) 22.884 5.260 ( 12.453 0.000 -22.698) 25.890 5.517 ( 8.537 0.000 21.829) 23.439 6.071 ( 9.171 0.000 1.565) 9.304 6.358 ( 3.113 0.000 -4.217) 5.241 6.557 ( 7.072 0.000 -20.788) 21.958 7.010 ( 3.592 0.000 -2.781) 4.543 7.192 ( 28.444 0.000 -10.728) 30.400 7.322 ( 2.568 0.000 9.226) 9.577 7.623 ( 21.595 0.000 12.809) 25.108 8.913 ( 6.937 0.000 0.705) 6.972 9.031 ( 3.924 0.000 10.322) 11.043 9.065 ( 11.984 0.000 -3.561) 12.502 9.238 ( 11.197 0.000 2.716) 11.521 9.239 ( 15.480 0.000 -0.298) 15.483 9.342 ( 8.769 0.000 0.837) 8.809 10.844 ( -3.704 0.000 -0.034) 3.704 10.969 ( 8.564 0.000 -0.574) 8.583 11.463 ( -16.300 0.000 11.979) 20.229 11.968 ( 1.176 0.000 5.152) 5.284 12.480 ( 1.834 0.000 0.005) 1.834 13.161 ( 32.744 0.000 -41.149) 52.587 14.214 ( -4.438 0.000 -0.526) 4.469 14.230 ( -3.502 0.000 -0.000) 3.502 14.658 ( -25.192 0.000 0.376) 25.195 15.432 ( -12.102 0.000 15.782) 19.888 15.732 ( -19.212 0.000 0.733) 19.226 17.168 ( -4.716 0.000 -0.161) 4.719 17.186 ( -4.722 0.000 0.163) 4.725 17.736 ( 40.955 0.000 0.287) 40.956 20.033 ( 120.656 0.000 -80.622) 145.113 25.098 ( -32.949 0.000 20.128) 38.610 25.279 ( -35.266 0.000 23.664) 42.470 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.15 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 37.403 0.000 -19.633) 42.242 1.665 ( 26.400 0.000 11.398) 28.755 1.838 ( 12.275 0.000 -20.429) 23.833 2.463 ( 12.661 0.000 -6.736) 14.341 2.740 ( 26.494 0.000 15.847) 30.872 3.715 ( 23.916 0.000 26.917) 36.007 3.857 ( 10.346 0.000 -3.688) 10.984 4.452 ( -3.155 0.000 19.405) 19.660 4.657 ( 8.271 0.000 -4.521) 9.426 5.143 ( 33.023 0.000 -27.002) 42.657 5.336 ( -0.797 0.000 -20.152) 20.168 5.766 ( 15.276 0.000 17.266) 23.054 5.955 ( -10.868 0.000 -34.801) 36.459 6.761 ( 12.230 0.000 -18.803) 22.430 6.981 ( 45.060 0.000 17.351) 48.285 7.160 ( 11.264 0.000 -0.192) 11.266 7.403 ( 5.426 0.000 8.820) 10.355 7.739 ( 18.757 0.000 8.664) 20.661 8.157 ( 33.845 0.000 3.555) 34.031 8.873 ( -5.294 0.000 17.864) 18.632 9.290 ( 16.225 0.000 -2.962) 16.493 9.422 ( 22.177 0.000 -3.074) 22.389 9.574 ( 21.136 0.000 2.585) 21.294 9.592 ( 15.324 0.000 -5.619) 16.322 9.612 ( 17.361 0.000 3.690) 17.749 10.731 ( -7.109 0.000 -0.068) 7.110 11.194 ( -5.187 0.000 10.653) 11.849 11.222 ( 11.996 0.000 0.528) 12.007 11.984 ( 0.566 0.000 -15.888) 15.898 12.536 ( 3.631 0.000 0.006) 3.631 13.629 ( 13.808 0.000 -6.231) 15.149 14.124 ( -6.628 0.000 -0.000) 6.628 14.127 ( -3.448 0.000 -7.456) 8.214 14.358 ( -7.039 0.000 -2.762) 7.561 15.173 ( -17.426 0.000 4.699) 18.048 15.433 ( -6.915 0.000 3.525) 7.762 17.026 ( -9.012 0.000 -0.173) 9.014 17.043 ( -9.037 0.000 0.175) 9.038 18.691 ( 48.598 0.000 0.782) 48.604 21.697 ( 51.368 0.000 -48.614) 70.725 24.310 ( -28.652 0.000 37.856) 47.477 24.875 ( -18.783 0.000 -1.249) 18.825 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.23 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 24.819 0.000 -20.548) 32.221 2.140 ( 19.523 0.000 5.455) 20.271 2.274 ( 31.095 0.000 -13.528) 33.910 2.693 ( 9.145 0.000 -2.765) 9.554 3.144 ( 11.832 0.000 24.734) 27.419 4.104 ( 13.241 0.000 -3.484) 13.692 4.182 ( 17.803 0.000 19.229) 26.205 4.679 ( 26.391 0.000 14.475) 30.100 4.817 ( 6.760 0.000 -1.740) 6.981 5.084 ( -11.313 0.000 -4.618) 12.219 5.708 ( -10.618 0.000 -36.785) 38.287 5.947 ( 31.654 0.000 -28.041) 42.288 6.124 ( 18.853 0.000 11.133) 21.895 7.030 ( 12.909 0.000 -14.352) 19.303 7.431 ( 13.851 0.000 10.456) 17.354 7.559 ( 10.346 0.000 7.118) 12.558 7.813 ( 23.568 0.000 18.086) 29.708 8.118 ( 27.801 0.000 10.246) 29.629 8.600 ( 2.351 0.000 4.025) 4.661 9.101 ( 31.245 0.000 -0.124) 31.245 9.616 ( 16.436 0.000 -5.574) 17.356 9.849 ( 10.501 0.000 -7.436) 12.867 9.930 ( 24.533 0.000 -2.702) 24.682 10.011 ( 20.517 0.000 9.470) 22.597 10.082 ( 27.401 0.000 2.752) 27.539 10.573 ( -6.457 0.000 -0.347) 6.467 11.154 ( 3.703 0.000 8.212) 9.009 11.511 ( 11.842 0.000 0.043) 11.842 12.051 ( 7.361 0.000 -23.170) 24.311 12.629 ( 5.360 0.000 0.007) 5.360 13.731 ( -3.196 0.000 7.275) 7.946 13.962 ( -9.044 0.000 -0.000) 9.044 14.047 ( -5.250 0.000 1.440) 5.444 14.317 ( -0.227 0.000 2.697) 2.707 14.838 ( -9.717 0.000 -13.287) 16.461 15.385 ( 1.279 0.000 7.192) 7.305 16.804 ( -12.313 0.000 -0.184) 12.314 16.821 ( -12.379 0.000 0.187) 12.380 19.654 ( 44.171 0.000 0.918) 44.181 22.410 ( 21.268 0.000 -23.138) 31.428 23.893 ( -13.988 0.000 21.982) 26.055 24.465 ( -20.675 0.000 -2.082) 20.780 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( 22.431 0.000 -3.259) 22.667 2.470 ( 12.813 0.000 2.182) 12.998 2.833 ( 4.580 0.000 -0.759) 4.643 2.949 ( 29.937 0.000 -10.180) 31.620 3.288 ( 5.737 0.000 23.254) 23.951 4.380 ( 13.025 0.000 -2.460) 13.256 4.512 ( 14.128 0.000 -5.110) 15.023 4.826 ( -10.829 0.000 -1.508) 10.933 4.922 ( 3.313 0.000 -0.078) 3.314 5.359 ( 32.860 0.000 25.536) 41.615 5.465 ( -11.426 0.000 -42.006) 43.532 6.516 ( 18.655 0.000 5.908) 19.569 6.521 ( 22.266 0.000 -9.193) 24.089 7.244 ( 7.198 0.000 -7.189) 10.173 7.626 ( 5.094 0.000 27.960) 28.420 7.857 ( 18.801 0.000 2.921) 19.026 8.065 ( 5.437 0.000 3.680) 6.565 8.596 ( 18.219 0.000 9.259) 20.437 8.857 ( 19.832 0.000 -14.544) 24.594 9.532 ( 8.868 0.000 -21.680) 23.424 10.052 ( 22.386 0.000 4.677) 22.869 10.104 ( -10.122 0.000 -0.488) 10.134 10.108 ( 17.170 0.000 7.835) 18.873 10.387 ( 14.432 0.000 15.501) 21.179 10.666 ( 28.710 0.000 1.690) 28.759 10.746 ( 24.062 0.000 -1.368) 24.101 11.340 ( 12.875 0.000 -8.443) 15.396 11.707 ( 9.679 0.000 6.735) 11.791 12.268 ( 11.587 0.000 -17.079) 20.639 12.756 ( 6.989 0.000 0.007) 6.989 13.579 ( -9.949 0.000 -3.487) 10.543 13.759 ( -10.519 0.000 -0.001) 10.519 13.907 ( -8.089 0.000 9.204) 12.253 14.140 ( -14.589 0.000 2.359) 14.779 14.960 ( 18.283 0.000 -8.424) 20.131 15.480 ( 7.916 0.000 5.657) 9.730 16.532 ( -13.657 0.000 -0.183) 13.658 16.547 ( -13.798 0.000 0.186) 13.799 20.495 ( 37.662 0.000 0.691) 37.669 22.652 ( 3.473 0.000 -9.747) 10.347 23.665 ( -9.450 0.000 10.540) 14.156 24.038 ( -20.499 0.000 -1.785) 20.577 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.681 ( 7.997 0.000 0.679) 8.026 2.789 ( 20.182 0.000 9.666) 22.378 2.888 ( 0.929 0.000 -0.115) 0.936 3.246 ( 3.077 0.000 24.182) 24.377 3.631 ( 22.888 0.000 -16.128) 27.999 4.521 ( -11.316 0.000 1.105) 11.370 4.623 ( 10.391 0.000 -1.344) 10.478 4.833 ( 9.276 0.000 -16.748) 19.146 4.952 ( -0.286 0.000 0.387) 0.481 5.238 ( -9.230 0.000 -42.813) 43.797 5.994 ( 27.086 0.000 29.742) 40.227 6.805 ( 4.549 0.000 15.294) 15.956 6.870 ( 15.339 0.000 2.630) 15.563 7.326 ( 0.985 0.000 -2.547) 2.731 7.741 ( 7.999 0.000 17.944) 19.646 8.109 ( 0.180 0.000 7.171) 7.173 8.308 ( 24.212 0.000 0.526) 24.218 8.941 ( 10.346 0.000 -24.950) 27.010 9.222 ( 17.253 0.000 -7.712) 18.898 9.607 ( 2.683 0.000 -20.423) 20.599 9.775 ( -19.582 0.000 -0.114) 19.583 10.415 ( 9.880 0.000 28.026) 29.717 10.468 ( 14.718 0.000 3.779) 15.195 10.595 ( 8.066 0.000 2.434) 8.425 11.214 ( 23.065 0.000 0.437) 23.069 11.250 ( 21.759 0.000 -0.436) 21.764 11.563 ( 8.856 0.000 -6.050) 10.725 11.979 ( 13.134 0.000 13.042) 18.509 12.471 ( 9.051 0.000 -12.464) 15.404 12.916 ( 8.465 0.000 0.006) 8.465 13.355 ( -11.708 0.000 -12.433) 17.078 13.536 ( -10.995 0.000 -0.001) 10.995 13.734 ( -7.812 0.000 2.960) 8.354 13.863 ( -10.853 0.000 3.324) 11.350 15.409 ( 22.386 0.000 -0.208) 22.387 15.689 ( 11.179 0.000 3.293) 11.654 16.266 ( -11.500 0.000 -0.147) 11.501 16.277 ( -11.756 0.000 0.151) 11.757 21.212 ( 32.167 0.000 0.430) 32.170 22.590 ( -8.985 0.000 -3.170) 9.527 23.481 ( -8.288 0.000 3.964) 9.187 23.646 ( -16.826 0.000 -1.212) 16.870 ======================= Grid point 175 (35/84) ======================= q-point: ( 0.46 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.809 ( 4.653 0.000 0.145) 4.655 2.877 ( -1.934 0.000 0.016) 1.934 3.129 ( 11.811 0.000 16.388) 20.200 3.262 ( -1.848 0.000 19.881) 19.967 4.014 ( 14.400 0.000 -11.463) 18.406 4.275 ( -12.074 0.000 -2.468) 12.323 4.802 ( 6.999 0.000 -0.460) 7.014 4.912 ( -3.646 0.000 0.151) 3.649 4.987 ( 5.883 0.000 -27.563) 28.184 5.096 ( -5.222 0.000 -37.039) 37.405 6.459 ( 18.116 0.000 31.129) 36.017 6.742 ( -9.216 0.000 29.037) 30.465 7.135 ( 10.273 0.000 0.793) 10.304 7.288 ( -4.636 0.000 -0.553) 4.669 7.933 ( 9.018 0.000 9.386) 13.016 8.073 ( -4.183 0.000 9.601) 10.473 8.823 ( 25.286 0.000 0.013) 25.286 9.104 ( 8.397 0.000 -33.381) 34.421 9.290 ( -7.832 0.000 -27.064) 28.175 9.329 ( -23.493 0.000 -0.068) 23.493 9.914 ( 22.876 0.000 3.447) 23.134 10.324 ( -14.569 0.000 13.592) 19.925 10.717 ( 7.086 0.000 3.312) 7.822 10.745 ( 4.049 0.000 2.187) 4.602 11.558 ( 9.265 0.000 0.097) 9.266 11.569 ( 8.157 0.000 -0.117) 8.158 11.783 ( 12.842 0.000 13.476) 18.615 12.028 ( -8.108 0.000 19.257) 20.894 12.741 ( 16.800 0.000 -18.962) 25.334 13.082 ( -15.216 0.000 -21.830) 26.610 13.103 ( 9.701 0.000 0.003) 9.701 13.312 ( -10.619 0.000 -0.000) 10.619 13.641 ( -0.532 0.000 3.429) 3.470 13.698 ( -5.522 0.000 5.031) 7.470 15.782 ( 11.974 0.000 1.653) 12.088 15.864 ( 3.693 0.000 2.075) 4.237 16.093 ( -4.574 0.000 -0.057) 4.574 16.097 ( -4.948 0.000 0.063) 4.948 21.819 ( 26.768 0.000 0.138) 26.769 22.297 ( -19.164 0.000 -0.601) 19.174 23.352 ( -3.243 0.000 0.874) 3.359 23.388 ( -7.338 0.000 -0.414) 7.350 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 23.509 23.509 -2.257) 33.323 1.141 ( 13.711 13.711 24.597) 31.321 1.674 ( 7.383 7.383 -13.938) 17.415 2.172 ( 3.683 3.683 -14.837) 15.725 2.514 ( 17.903 17.903 10.643) 27.465 3.524 ( 13.859 13.859 9.441) 21.755 3.757 ( 5.906 5.906 -3.548) 9.075 4.426 ( -10.433 -10.433 25.426) 29.397 4.544 ( 0.861 0.861 -8.879) 8.963 4.686 ( 29.759 29.759 -27.334) 50.183 5.390 ( 4.068 4.068 27.167) 27.769 5.513 ( 9.471 9.471 -24.581) 27.993 6.229 ( 2.883 2.883 -25.782) 26.102 6.483 ( 16.009 16.009 15.110) 27.219 6.593 ( 5.659 5.659 -22.162) 23.563 7.005 ( 3.007 3.007 -3.069) 5.244 7.461 ( 22.681 22.681 -5.658) 32.570 7.638 ( 12.106 12.106 10.251) 19.955 7.659 ( 13.922 13.922 12.597) 23.374 8.963 ( 3.823 3.823 -4.780) 7.216 9.058 ( 8.111 8.111 1.665) 11.591 9.086 ( -0.013 -0.013 22.837) 22.837 9.164 ( 2.554 2.554 1.838) 4.052 9.438 ( 7.981 7.981 -0.659) 11.306 9.530 ( 17.893 17.893 -3.767) 25.583 10.865 ( -0.384 -0.384 -1.114) 1.239 11.004 ( 5.848 5.848 -0.037) 8.270 11.383 ( -6.619 -6.619 10.837) 14.320 12.037 ( 3.151 3.151 -3.597) 5.727 12.385 ( -3.640 -3.640 0.002) 5.148 13.417 ( 17.674 17.674 -29.926) 38.991 14.061 ( -9.826 -9.826 -0.000) 13.895 14.300 ( 2.366 2.366 -2.206) 4.008 14.529 ( -8.247 -8.247 -1.530) 11.763 15.351 ( -7.087 -7.087 13.023) 16.433 15.578 ( -11.724 -11.724 -0.244) 16.582 17.069 ( -6.926 -6.926 -0.212) 9.796 17.104 ( -6.206 -6.206 0.214) 8.779 18.141 ( 34.235 34.235 0.408) 48.417 20.944 ( 62.225 62.225 -69.494) 112.130 24.746 ( -29.258 -29.258 42.776) 59.514 25.093 ( -12.277 -12.277 2.067) 17.484 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.15 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 26.858 14.889 -11.791) 32.894 1.631 ( 27.658 0.602 10.083) 29.445 1.845 ( 13.793 0.209 -15.938) 21.079 2.356 ( 12.655 -3.704 -11.348) 17.397 2.859 ( 14.581 6.615 17.081) 23.412 3.858 ( 6.488 10.590 5.853) 13.730 4.008 ( 26.202 16.138 12.371) 33.166 4.294 ( 1.903 -4.395 16.538) 17.218 4.698 ( 11.226 -16.056 -3.638) 19.926 5.304 ( 4.439 8.407 -12.643) 15.818 5.367 ( 20.843 26.798 -10.108) 35.422 5.819 ( 13.801 5.269 -5.889) 15.903 6.167 ( -4.200 12.234 -28.774) 31.547 6.778 ( 12.653 3.241 -19.395) 23.383 7.096 ( 37.144 10.106 11.970) 40.312 7.162 ( 13.648 3.367 1.258) 14.114 7.685 ( 2.762 18.002 13.413) 22.619 7.900 ( 15.189 16.619 11.156) 25.127 8.244 ( 33.455 10.397 1.471) 35.064 8.958 ( -6.970 6.015 22.388) 24.208 9.169 ( 14.910 -7.904 -6.772) 18.183 9.344 ( 18.972 -2.918 -0.042) 19.195 9.433 ( 18.918 -3.664 2.906) 19.487 9.664 ( 14.208 4.444 1.999) 15.021 9.876 ( 15.312 14.349 -7.329) 22.228 10.793 ( -5.764 4.990 -1.231) 7.723 11.228 ( 13.956 1.958 0.064) 14.093 11.263 ( -3.378 3.875 9.102) 10.454 12.052 ( 0.017 6.635 -16.367) 17.661 12.400 ( 3.973 -10.799 -1.056) 11.555 13.709 ( 5.093 4.937 1.195) 7.193 13.857 ( -5.105 -12.702 -2.142) 13.856 14.303 ( -4.661 4.081 -4.239) 7.506 14.415 ( -0.709 5.501 -4.022) 6.851 15.103 ( -15.856 -6.523 0.238) 17.147 15.409 ( -3.883 -1.653 5.255) 6.740 16.907 ( -9.035 -9.802 -0.246) 13.333 16.947 ( -9.169 -8.206 0.236) 12.307 18.969 ( 43.267 24.720 0.727) 49.836 22.016 ( 39.830 26.510 -40.572) 62.732 24.209 ( -20.471 -8.308 33.543) 40.165 24.786 ( -17.227 -8.331 -1.603) 19.202 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.23 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( 17.919 -1.946 -6.430) 19.137 2.204 ( 24.792 6.214 -1.335) 25.593 2.313 ( 30.169 1.445 -11.496) 32.317 2.622 ( 12.029 -4.515 -5.923) 14.148 3.114 ( 10.377 -2.341 23.683) 25.963 3.940 ( 5.098 2.073 -1.014) 5.596 4.457 ( 13.569 6.302 5.223) 15.847 4.638 ( 29.746 4.997 22.603) 37.692 4.880 ( 2.530 -13.401 -1.959) 13.778 5.268 ( 1.863 23.261 -12.518) 26.482 5.723 ( 4.751 7.336 -9.676) 13.039 6.093 ( 11.142 15.650 -28.556) 34.417 6.272 ( 18.721 11.655 -4.997) 22.612 7.073 ( 14.705 3.930 -12.882) 19.941 7.456 ( 16.109 4.061 6.532) 17.851 7.700 ( 6.053 7.465 17.647) 20.094 7.894 ( 23.563 8.644 9.429) 26.812 8.249 ( 24.193 12.842 7.592) 28.423 8.683 ( 3.116 9.163 5.606) 11.185 9.049 ( 21.780 -4.395 8.353) 23.737 9.493 ( 15.162 -15.174 -6.985) 22.559 9.650 ( 7.493 0.480 -8.838) 11.597 9.982 ( 21.259 -1.419 6.607) 22.308 10.041 ( 34.051 0.518 3.095) 34.195 10.220 ( 17.745 11.510 -2.989) 21.361 10.674 ( -2.292 7.667 -2.080) 8.268 11.247 ( 2.489 6.210 4.966) 8.332 11.535 ( 13.999 2.572 1.317) 14.294 12.100 ( 5.319 3.859 -18.011) 19.172 12.514 ( 6.827 -8.222 -2.847) 11.060 13.515 ( -13.787 -18.022 1.074) 22.716 13.938 ( 1.040 0.515 9.013) 9.087 14.122 ( -9.847 2.715 3.094) 10.672 14.459 ( 0.994 10.698 0.231) 10.747 14.825 ( -6.755 -0.891 -13.838) 15.425 15.387 ( 1.658 0.410 6.681) 6.895 16.695 ( -11.545 -9.684 -0.271) 15.071 16.728 ( -11.915 -8.317 0.248) 14.532 19.842 ( 40.597 17.033 0.742) 44.031 22.607 ( 18.699 17.445 -19.916) 32.413 23.898 ( -10.914 0.616 19.503) 22.358 24.404 ( -19.456 -5.780 -2.057) 20.401 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.31 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 17.274 -6.830 5.629) 19.410 2.608 ( 15.631 6.332 -1.056) 16.898 2.803 ( 9.501 -3.277 -3.679) 10.702 2.979 ( 26.730 2.525 -7.243) 27.809 3.300 ( 9.512 1.951 16.535) 19.175 4.115 ( 11.083 -5.246 -7.394) 14.319 4.704 ( 8.827 1.775 -5.778) 10.698 4.791 ( -7.992 -2.903 -1.534) 8.641 5.224 ( 25.020 -0.906 27.343) 37.074 5.356 ( 4.179 21.996 -18.017) 28.738 5.733 ( 0.892 25.338 -12.167) 28.122 6.372 ( 15.303 -3.865 1.897) 15.897 6.707 ( 20.406 9.623 -15.057) 27.124 7.278 ( 3.206 5.348 3.978) 7.396 7.704 ( 9.758 5.557 17.915) 21.143 7.952 ( 19.088 6.018 2.450) 20.164 8.144 ( 3.887 8.930 6.025) 11.452 8.791 ( 18.991 18.686 8.338) 27.916 8.850 ( 19.797 -1.121 -11.967) 23.160 9.461 ( 12.987 -9.423 -10.829) 19.358 9.753 ( 7.571 -14.542 -2.038) 16.521 9.777 ( 11.985 -22.649 -3.907) 25.920 10.217 ( -6.920 7.837 3.829) 11.134 10.314 ( 7.200 -2.443 17.544) 19.121 10.891 ( 39.968 12.362 1.646) 41.868 10.995 ( 27.104 12.716 -3.142) 30.103 11.373 ( 10.158 4.229 -7.533) 13.335 11.779 ( 10.001 6.664 7.165) 13.992 12.262 ( 9.494 -1.925 -12.853) 16.094 12.660 ( 6.238 -6.057 -1.368) 8.802 13.240 ( -12.132 -24.247 -1.049) 27.133 13.723 ( -16.739 -4.094 -2.916) 17.478 14.031 ( -2.720 6.750 8.964) 11.546 14.331 ( -10.271 14.528 1.102) 17.827 14.972 ( 17.495 1.138 -7.045) 18.895 15.481 ( 7.414 0.168 4.908) 8.893 16.442 ( -12.644 -8.206 -0.271) 15.076 16.468 ( -13.046 -7.335 0.247) 14.969 20.624 ( 35.439 11.760 0.534) 37.343 22.819 ( 2.559 15.059 -8.393) 17.429 23.712 ( -8.032 4.545 9.374) 13.155 24.003 ( -19.069 -3.171 -1.743) 19.409 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.38 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( 12.856 -8.374 9.609) 18.103 2.812 ( 3.794 -0.653 -0.899) 3.954 3.020 ( 12.786 6.826 3.673) 14.951 3.281 ( 5.164 3.733 17.014) 18.168 3.664 ( 22.236 3.593 -16.129) 27.704 4.325 ( 6.865 -6.658 -7.126) 11.926 4.613 ( -6.561 -0.497 -4.837) 8.167 4.794 ( -1.092 -4.878 -20.644) 21.241 5.409 ( 3.379 31.668 -8.060) 32.852 5.556 ( 4.819 16.829 8.752) 19.571 5.922 ( 18.019 4.873 11.589) 21.971 6.628 ( 6.727 -9.088 17.580) 20.903 7.066 ( 13.776 7.749 -10.504) 18.978 7.275 ( -0.191 0.344 -1.025) 1.098 7.915 ( 9.687 13.145 17.830) 24.177 8.155 ( 0.528 5.791 6.825) 8.967 8.410 ( 23.066 8.370 1.942) 24.614 9.036 ( 5.972 6.354 -25.541) 26.988 9.279 ( 13.675 6.500 -8.557) 17.392 9.582 ( 7.481 1.777 -10.839) 13.290 9.878 ( -15.355 3.565 -0.319) 15.766 9.995 ( 12.468 -31.688 1.025) 34.068 10.063 ( 9.482 -29.221 2.946) 30.861 10.478 ( 3.853 -0.730 26.176) 26.468 11.435 ( 14.904 2.484 -6.823) 16.579 11.572 ( 24.545 20.671 2.220) 32.166 11.690 ( 18.597 13.305 -2.622) 23.016 11.966 ( 7.553 2.743 12.083) 14.511 12.461 ( 9.192 -0.781 -11.874) 15.037 12.723 ( 0.458 -14.012 4.340) 14.675 13.036 ( -8.311 -28.304 0.041) 29.499 13.396 ( -13.479 -1.997 -16.545) 21.433 13.953 ( -3.828 9.475 6.731) 12.237 14.139 ( -7.749 20.755 0.778) 22.168 15.397 ( 21.395 -0.992 0.034) 21.418 15.676 ( 10.488 -1.195 2.886) 10.943 16.196 ( -10.636 -6.437 -0.218) 12.435 16.213 ( -11.049 -5.946 0.205) 12.549 21.306 ( 31.062 8.555 0.319) 32.220 22.732 ( -10.615 12.594 -2.566) 16.669 23.549 ( -7.722 6.298 3.245) 10.480 23.649 ( -14.399 1.118 -0.992) 14.477 ======================= Grid point 188 (41/84) ======================= q-point: ( 0.46 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.719 ( 7.349 -6.056 6.087) 11.302 2.819 ( -2.428 -3.355 2.093) 4.641 3.251 ( 8.113 7.099 9.026) 14.060 3.332 ( -0.125 6.144 13.054) 14.429 4.048 ( 14.675 3.378 -13.493) 20.220 4.288 ( -8.732 2.347 -5.091) 10.376 4.614 ( 4.695 -7.344 -15.709) 17.965 4.716 ( -4.974 -8.262 -22.444) 24.428 5.495 ( 4.444 32.910 -2.448) 33.299 5.568 ( -2.104 31.341 -0.565) 31.416 6.305 ( 17.156 -9.016 23.943) 30.804 6.589 ( -9.421 -10.087 27.001) 30.325 7.263 ( 5.819 6.559 -7.025) 11.236 7.309 ( 1.277 -0.036 -11.252) 11.325 8.078 ( 5.917 14.425 15.953) 22.306 8.153 ( -1.391 8.964 12.569) 15.501 8.888 ( 21.957 5.727 -1.056) 22.717 9.133 ( 4.205 0.478 -27.510) 27.834 9.257 ( -6.658 2.878 -21.302) 22.503 9.463 ( -19.658 7.522 -5.550) 21.767 9.982 ( 20.359 4.781 2.970) 21.123 10.174 ( 3.047 -32.266 0.566) 32.415 10.243 ( 6.313 -33.681 3.956) 34.495 10.414 ( -9.625 0.526 15.240) 18.032 11.714 ( 13.666 -2.313 7.752) 15.882 11.925 ( 1.753 13.011 4.242) 13.797 11.937 ( 8.012 14.550 7.261) 18.127 12.014 ( -0.899 13.663 9.840) 16.862 12.602 ( 6.045 -15.379 -10.514) 19.586 12.738 ( -3.922 -21.093 -6.824) 22.514 12.944 ( 5.276 -16.015 -1.746) 16.952 13.155 ( -11.387 -3.859 -16.489) 20.407 13.927 ( 1.762 17.263 4.238) 17.863 14.007 ( -5.354 21.367 1.578) 22.084 15.758 ( 11.798 -2.193 1.550) 12.099 15.841 ( 3.546 -2.085 1.896) 4.529 16.035 ( -4.273 -5.346 -0.086) 6.844 16.043 ( -4.856 -5.060 0.118) 7.014 21.904 ( 26.951 7.397 0.088) 27.947 22.401 ( -20.864 8.903 -0.459) 22.689 23.423 ( -3.403 6.703 0.341) 7.525 23.442 ( -5.473 6.187 0.021) 8.260 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.15 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 9.773 9.773 14.341) 19.917 1.853 ( 13.410 13.410 -11.886) 22.382 1.973 ( 20.664 20.664 -12.403) 31.746 2.398 ( 6.827 6.827 -10.887) 14.551 2.959 ( 3.923 3.923 22.087) 22.773 4.097 ( 10.101 10.101 -3.728) 14.763 4.281 ( 5.142 5.142 12.533) 14.490 4.447 ( -1.563 -1.563 0.496) 2.266 4.463 ( 21.749 21.749 16.520) 34.913 5.345 ( -1.397 -1.397 -22.724) 22.809 5.947 ( 19.295 19.295 16.404) 31.839 6.167 ( 24.033 24.033 -19.853) 39.362 6.320 ( 7.323 7.323 -28.511) 30.334 6.903 ( 8.559 8.559 -22.312) 25.383 7.314 ( 11.290 11.290 0.365) 15.971 7.452 ( 24.365 24.365 12.395) 36.618 7.909 ( 5.404 5.404 22.704) 23.956 8.235 ( 11.032 11.032 14.890) 21.566 8.747 ( 34.069 34.069 -2.226) 48.232 9.001 ( -2.055 -2.055 20.099) 20.308 9.100 ( 1.730 1.730 -7.237) 7.639 9.346 ( 10.902 10.902 1.176) 15.463 9.576 ( 14.773 14.773 -0.818) 20.908 9.799 ( 8.885 8.885 0.951) 12.602 10.124 ( 10.720 10.720 -9.095) 17.679 10.855 ( -0.846 -0.846 -2.754) 3.002 11.313 ( 1.072 1.072 5.796) 5.991 11.342 ( 10.160 10.160 0.017) 14.369 12.176 ( -6.210 -6.210 -0.000) 8.783 12.258 ( 9.301 9.301 -17.523) 21.910 13.480 ( -17.951 -17.951 -0.000) 25.387 13.901 ( 6.223 6.223 10.923) 14.027 14.272 ( -5.860 -5.860 0.537) 8.304 14.553 ( 6.809 6.809 -6.356) 11.537 14.937 ( -8.460 -8.460 -7.141) 13.933 15.388 ( -0.133 -0.133 6.174) 6.177 16.684 ( -11.169 -11.169 -0.257) 15.798 16.747 ( -10.773 -10.773 0.258) 15.237 19.593 ( 33.574 33.574 0.613) 47.484 22.594 ( 26.471 26.471 -25.312) 45.190 24.039 ( -7.071 -7.071 23.604) 25.634 24.553 ( -13.791 -13.791 -1.973) 19.603 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.23 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 11.795 4.221 7.676) 14.692 2.235 ( 23.475 -0.376 -0.974) 23.498 2.472 ( 19.951 13.563 -10.609) 26.354 2.611 ( 15.926 3.508 -6.774) 17.659 3.077 ( 9.056 -0.108 19.651) 21.637 4.164 ( 0.908 16.645 -2.443) 16.848 4.516 ( 12.568 2.411 -1.370) 12.871 4.585 ( 13.123 -6.366 8.218) 16.742 4.844 ( 11.363 5.567 8.533) 15.262 5.392 ( 8.871 -1.533 -18.553) 20.622 6.185 ( 3.274 16.513 -10.873) 20.041 6.318 ( 7.886 14.875 2.364) 17.001 6.763 ( 18.575 31.608 -17.561) 40.651 7.171 ( 17.909 5.118 -12.279) 22.309 7.600 ( 15.254 9.402 3.425) 18.243 7.817 ( 3.657 5.585 21.157) 22.186 8.082 ( 17.065 9.169 10.263) 21.923 8.460 ( 12.790 0.730 8.833) 15.561 8.962 ( 0.428 6.706 11.424) 13.254 9.193 ( 11.790 17.504 -3.466) 21.387 9.217 ( 8.937 7.547 -3.978) 12.355 9.815 ( 5.010 15.347 -6.034) 17.235 9.971 ( 25.034 1.494 2.260) 25.181 10.118 ( 37.296 7.168 2.284) 38.047 10.432 ( 19.137 9.597 -3.144) 21.638 10.774 ( -2.910 0.314 -4.109) 5.045 11.340 ( 2.702 2.707 1.058) 3.968 11.622 ( 15.884 6.076 1.089) 17.041 12.075 ( -1.863 -7.622 -2.248) 8.162 12.492 ( 10.792 7.557 -11.020) 17.176 13.095 ( -19.109 -21.664 0.043) 28.887 13.877 ( -10.825 -8.008 3.902) 14.019 14.175 ( -0.962 3.144 9.551) 10.101 14.670 ( 2.225 8.897 0.309) 9.176 14.818 ( 0.276 0.613 -12.004) 12.023 15.409 ( 2.389 1.788 4.671) 5.543 16.456 ( -11.094 -12.521 -0.259) 16.731 16.513 ( -11.793 -11.874 0.239) 16.737 20.285 ( 32.918 24.430 0.441) 40.995 23.031 ( 15.173 21.450 -13.013) 29.319 23.927 ( -4.337 2.107 13.651) 14.478 24.243 ( -15.706 -9.300 -1.839) 18.345 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.31 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( 13.900 -0.475 10.069) 17.170 2.705 ( 12.166 3.971 1.123) 12.847 2.723 ( 16.794 -3.038 -5.622) 17.969 3.016 ( 17.996 0.240 3.790) 18.393 3.373 ( 19.227 5.416 0.560) 19.983 4.214 ( 4.144 12.652 -5.089) 14.253 4.717 ( -0.417 -0.029 -9.636) 9.645 4.729 ( 4.615 -0.663 -7.437) 8.777 5.091 ( 16.843 -5.758 20.317) 27.011 5.653 ( 13.066 1.343 -11.088) 17.189 6.271 ( 7.603 4.811 0.034) 8.998 6.483 ( 5.965 29.068 7.533) 30.615 7.037 ( 10.470 21.163 -22.423) 32.562 7.431 ( 1.709 7.303 11.193) 13.473 7.824 ( 12.475 6.638 4.593) 14.859 8.050 ( 18.539 4.183 1.577) 19.070 8.364 ( 9.769 8.453 10.661) 16.750 8.750 ( 13.544 -12.223 -3.052) 18.497 9.063 ( 9.081 -2.137 8.740) 12.784 9.357 ( 5.870 -15.797 -11.160) 20.213 9.482 ( 15.294 31.821 0.558) 35.310 9.791 ( -5.188 15.749 -10.349) 19.546 10.264 ( 10.337 -0.282 16.660) 19.609 10.421 ( -11.774 9.689 -0.393) 15.253 11.073 ( 37.998 4.458 0.511) 38.262 11.112 ( 25.856 2.853 -6.324) 26.771 11.495 ( 14.953 4.277 -1.504) 15.625 11.961 ( 16.253 10.017 2.912) 19.313 12.131 ( 8.863 -9.365 -2.971) 13.232 12.638 ( 1.369 3.016 -1.590) 3.674 12.712 ( -17.231 -25.448 -0.163) 30.733 13.573 ( -15.813 -9.971 -9.899) 21.153 14.166 ( -0.642 6.154 10.011) 11.769 14.614 ( -4.407 12.075 0.387) 12.860 15.010 ( 15.220 2.688 -3.705) 15.893 15.493 ( 5.918 1.166 2.962) 6.720 16.230 ( -10.735 -11.592 -0.280) 15.801 16.269 ( -11.660 -11.322 0.231) 16.254 20.932 ( 29.980 17.061 0.269) 34.496 23.188 ( -0.614 17.938 -4.944) 18.617 23.828 ( -6.229 4.613 4.195) 8.813 23.950 ( -11.201 1.042 0.361) 11.255 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.38 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( 12.929 -2.127 8.989) 15.890 2.803 ( 1.618 0.447 -3.002) 3.440 3.100 ( 15.429 2.047 4.322) 16.153 3.306 ( 9.987 -3.396 6.927) 12.620 3.790 ( 19.568 7.327 -11.856) 24.024 4.330 ( 6.760 6.538 -6.811) 11.612 4.597 ( -7.727 -0.510 -7.221) 10.588 4.756 ( -3.493 2.079 -23.021) 23.377 5.477 ( 19.415 -9.435 28.202) 35.515 5.893 ( 10.260 8.856 7.170) 15.333 6.447 ( 6.589 -1.127 14.366) 15.845 6.542 ( 0.071 31.668 2.595) 31.774 7.223 ( 7.481 11.974 -24.907) 28.630 7.373 ( -3.281 5.575 -0.134) 6.470 8.125 ( 13.709 5.501 3.991) 15.301 8.373 ( 10.312 11.350 4.426) 15.961 8.607 ( 16.663 8.400 6.660) 19.814 8.977 ( 8.663 -17.177 -7.539) 20.663 9.247 ( 6.389 -18.214 5.246) 20.003 9.428 ( 1.067 -18.529 -10.896) 21.522 9.647 ( -6.733 14.163 -11.501) 19.447 9.856 ( 18.115 23.544 1.779) 29.760 10.059 ( -16.083 7.522 -0.387) 17.759 10.520 ( 8.604 6.327 23.399) 25.721 11.392 ( 10.447 -4.710 -11.659) 16.348 11.653 ( 13.116 -7.165 5.935) 16.081 11.915 ( 21.142 5.622 -0.266) 21.879 12.251 ( 3.454 9.453 1.660) 10.200 12.402 ( 5.602 -10.831 -0.399) 12.200 12.447 ( 1.847 -10.464 5.707) 12.062 12.565 ( -0.763 -1.496 -0.818) 1.869 13.280 ( -12.815 -8.753 -19.324) 24.784 14.182 ( 2.946 11.714 6.253) 13.602 14.520 ( -4.898 15.981 0.506) 16.723 15.375 ( 18.649 -1.022 0.575) 18.685 15.647 ( 8.339 -1.421 1.819) 8.652 16.026 ( -8.626 -9.419 -0.236) 12.775 16.048 ( -9.370 -9.607 0.190) 13.421 21.524 ( 27.669 11.599 0.132) 30.002 23.001 ( -16.375 9.953 -1.021) 19.189 23.694 ( -5.103 9.150 -1.298) 10.557 23.785 ( -6.373 12.521 2.170) 14.216 ======================= Grid point 201 (46/84) ======================= q-point: ( 0.46 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.637 ( 9.346 -1.407 4.490) 10.463 2.777 ( -4.097 -0.243 0.244) 4.111 3.343 ( 7.953 1.792 4.863) 9.492 3.418 ( 0.864 -0.195 4.824) 4.904 4.146 ( 14.875 5.044 -12.947) 20.356 4.398 ( -8.778 6.254 -7.846) 13.331 4.492 ( 5.557 -2.610 -13.107) 14.474 4.634 ( -7.122 1.000 -18.474) 19.824 5.848 ( 15.309 -5.161 33.927) 37.578 6.024 ( -0.003 8.908 28.100) 29.478 6.484 ( -0.373 3.732 8.529) 9.318 6.518 ( -2.343 26.956 -1.279) 27.088 7.330 ( 2.736 5.994 -22.865) 23.795 7.348 ( 0.197 3.443 -15.391) 15.772 8.358 ( 8.946 8.372 4.706) 13.125 8.469 ( -0.862 15.786 8.079) 17.754 9.004 ( 19.132 -0.235 -4.245) 19.598 9.138 ( 7.978 -4.927 -2.297) 9.654 9.264 ( -4.588 -15.331 -2.742) 16.236 9.382 ( -7.786 -23.225 -3.042) 24.683 9.564 ( 0.131 -2.894 -7.882) 8.398 9.679 ( -13.082 5.304 -2.144) 14.278 10.300 ( 18.516 18.887 3.814) 26.723 10.566 ( -5.661 11.909 14.334) 19.476 11.619 ( 11.903 -6.493 2.114) 13.722 11.776 ( -0.260 -9.261 10.470) 13.981 12.109 ( -5.072 -24.054 -2.467) 24.707 12.175 ( -8.998 -13.791 2.489) 16.653 12.336 ( 12.716 0.871 0.280) 12.749 12.539 ( -1.510 14.697 0.604) 14.787 12.840 ( 12.628 6.064 -7.484) 15.882 13.042 ( -9.674 -4.804 -15.076) 18.546 14.282 ( 6.102 16.273 2.710) 17.590 14.409 ( -5.902 17.348 1.048) 18.355 15.699 ( 11.137 -3.341 1.330) 11.703 15.783 ( 3.168 -3.466 1.386) 4.896 15.893 ( -3.881 -7.881 -0.090) 8.785 15.903 ( -4.363 -8.107 0.130) 9.208 22.074 ( 25.868 8.024 0.010) 27.084 22.582 ( -23.199 6.758 -0.192) 24.164 23.634 ( -0.605 14.839 -0.495) 14.860 23.672 ( -4.131 15.454 0.651) 16.010 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.23 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 6.390 6.390 11.229) 14.414 2.375 ( 14.005 14.005 3.398) 20.095 2.663 ( 5.626 5.626 -7.452) 10.901 2.802 ( 12.095 12.095 5.537) 17.978 3.187 ( 12.317 12.317 1.578) 17.490 4.479 ( 7.486 7.486 2.144) 10.802 4.563 ( 6.258 6.258 0.274) 8.854 4.637 ( 11.013 11.013 -4.157) 16.119 4.899 ( 0.440 0.440 3.161) 3.222 5.418 ( 4.538 4.538 -17.967) 19.079 6.241 ( -0.377 -0.377 -6.312) 6.334 6.728 ( 16.518 16.518 7.923) 24.667 7.234 ( 6.875 6.875 -12.984) 16.221 7.394 ( 20.127 20.127 -4.203) 28.772 7.820 ( 11.610 11.610 1.857) 16.524 7.893 ( 1.312 1.312 16.258) 16.363 8.314 ( 12.250 12.250 8.981) 19.514 8.400 ( -1.444 -1.444 11.415) 11.597 9.041 ( -4.326 -4.326 -8.483) 10.459 9.120 ( 7.719 7.719 -0.730) 10.941 9.908 ( 6.621 6.621 2.389) 9.663 10.219 ( 36.331 36.331 0.923) 51.388 10.272 ( 20.202 20.202 -2.398) 28.670 10.372 ( 23.343 23.343 1.429) 33.043 10.672 ( 8.806 8.806 -6.734) 14.157 10.699 ( 3.888 3.888 -0.361) 5.511 11.369 ( 1.009 1.009 -0.329) 1.464 11.790 ( 9.974 9.974 0.033) 14.106 11.918 ( -5.237 -5.237 0.004) 7.407 12.663 ( -19.310 -19.310 0.003) 27.309 12.666 ( 6.211 6.211 -3.594) 9.490 13.634 ( -14.240 -14.240 -6.505) 21.164 14.233 ( 2.239 2.239 11.360) 11.793 14.787 ( 2.527 2.527 0.037) 3.574 14.893 ( 7.191 7.191 -5.372) 11.502 15.458 ( 2.851 2.851 2.328) 4.656 16.206 ( -11.398 -11.398 -0.122) 16.120 16.262 ( -12.118 -12.118 0.122) 17.138 20.797 ( 24.650 24.650 0.230) 34.861 23.395 ( 11.237 11.237 -5.930) 16.961 23.943 ( -2.271 -2.271 3.463) 4.723 24.088 ( -2.639 -2.639 2.004) 4.236 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.31 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 10.658 0.928 11.357) 15.602 2.721 ( 15.973 3.293 2.357) 16.478 2.786 ( 7.692 3.839 -4.389) 9.652 3.028 ( 10.522 2.978 11.293) 15.720 3.533 ( 18.791 9.625 -9.804) 23.278 4.522 ( 0.710 14.515 -2.570) 14.758 4.692 ( 0.031 -0.576 -2.247) 2.320 4.846 ( 7.303 10.693 -12.635) 18.092 5.005 ( 11.789 -2.318 12.249) 17.158 5.570 ( 10.740 -6.768 -16.226) 20.602 6.269 ( 3.580 -0.187 11.163) 11.724 7.003 ( 10.477 15.070 4.118) 18.810 7.356 ( 6.185 7.431 -10.887) 14.560 7.561 ( -2.928 6.105 15.226) 16.663 7.944 ( 4.884 3.202 -7.608) 9.591 8.094 ( 12.653 -2.605 4.948) 13.834 8.455 ( 6.158 -7.694 4.526) 10.845 8.518 ( 7.392 9.338 1.675) 12.027 9.009 ( 0.815 -10.353 -8.041) 13.134 9.299 ( 9.882 13.373 0.319) 16.631 9.981 ( 3.490 4.896 5.824) 8.371 10.319 ( -12.168 16.365 -4.021) 20.785 10.521 ( 5.209 33.468 1.497) 33.904 10.680 ( 9.992 25.291 0.357) 27.196 11.160 ( 16.314 9.921 -2.603) 19.270 11.223 ( 28.599 7.823 0.210) 29.651 11.490 ( 15.076 -4.048 -0.612) 15.622 11.967 ( 14.797 -3.327 0.361) 15.171 12.004 ( 7.179 -15.617 -0.053) 17.189 12.397 ( -0.149 4.026 0.300) 4.040 12.671 ( -5.887 -2.228 5.554) 8.395 13.339 ( -13.916 -12.266 -15.955) 24.468 14.290 ( 4.116 6.345 8.304) 11.232 14.816 ( 0.301 7.530 0.127) 7.537 15.086 ( 11.532 4.707 -0.701) 12.476 15.527 ( 3.974 1.997 1.083) 4.578 15.993 ( -9.271 -10.967 -0.074) 14.361 16.027 ( -10.556 -11.749 0.049) 15.794 21.288 ( 23.120 17.047 0.103) 28.725 23.386 ( -11.182 -1.532 -0.827) 11.317 23.938 ( 3.151 10.618 -2.638) 11.386 24.097 ( 0.760 9.707 3.290) 10.278 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.38 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.392 ( 13.266 -0.437 6.574) 14.812 2.845 ( 1.479 3.641 -7.407) 8.385 3.081 ( 14.054 -4.866 4.562) 15.556 3.230 ( 8.388 -0.624 6.575) 10.676 3.897 ( 15.917 3.156 -8.063) 18.119 4.515 ( -2.772 6.003 -4.936) 8.251 4.637 ( -1.769 7.517 -2.168) 8.021 4.887 ( -3.217 10.638 -20.368) 23.203 5.328 ( 18.589 -4.328 17.690) 26.023 5.853 ( 14.368 -8.811 4.356) 17.408 6.359 ( 4.613 -2.633 15.316) 16.211 7.117 ( -1.738 15.766 2.216) 16.015 7.470 ( -1.903 6.926 1.242) 7.289 7.482 ( 5.052 6.568 -10.360) 13.266 8.032 ( 4.463 -16.217 -3.689) 17.219 8.270 ( 3.228 -24.239 3.309) 24.676 8.629 ( 7.166 2.220 -12.553) 14.623 8.685 ( 13.705 0.798 4.796) 14.542 9.016 ( -1.298 -8.850 -11.054) 14.220 9.530 ( 12.096 21.816 8.744) 26.433 9.964 ( -17.786 7.161 -0.577) 19.183 10.057 ( -0.129 0.529 14.162) 14.172 10.584 ( 3.673 35.066 -7.726) 36.094 10.902 ( 6.940 30.954 8.369) 32.808 11.312 ( 6.855 2.309 -6.266) 9.570 11.482 ( 3.608 -11.096 1.629) 11.781 11.768 ( 7.092 -18.184 -4.464) 20.022 11.983 ( -0.766 -2.876 1.815) 3.486 12.252 ( -7.561 -6.823 11.001) 14.991 12.710 ( 20.261 10.115 -3.326) 22.888 12.727 ( 19.558 16.879 0.776) 25.846 13.067 ( -10.212 -10.587 -15.506) 21.373 14.416 ( 7.774 10.948 4.198) 14.068 14.794 ( -2.437 10.733 0.355) 11.012 15.362 ( 14.518 -0.146 0.950) 14.550 15.622 ( 4.886 -1.002 0.659) 5.031 15.830 ( -6.361 -9.284 -0.048) 11.254 15.838 ( -7.522 -10.365 0.016) 12.807 21.753 ( 22.236 10.404 0.021) 24.550 23.060 ( -18.698 -3.196 -0.150) 18.970 23.994 ( 1.455 17.998 -1.462) 18.116 24.085 ( -1.839 15.351 1.550) 15.538 ======================= Grid point 214 (50/84) ======================= q-point: ( 0.46 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.648 ( 10.747 1.449 -0.288) 10.848 2.811 ( -4.840 3.203 -5.053) 7.695 3.296 ( 6.496 -7.376 2.384) 10.114 3.342 ( 1.924 -4.787 2.542) 5.751 4.180 ( 11.721 -1.141 -3.834) 12.385 4.387 ( -8.537 -1.850 -2.334) 9.042 4.671 ( 4.087 13.604 -8.547) 16.578 4.780 ( -5.978 12.170 -16.081) 21.034 5.713 ( 17.407 -5.625 24.749) 30.776 5.974 ( -5.461 -7.550 27.704) 29.229 6.547 ( 15.482 0.190 -1.730) 15.579 6.903 ( -16.470 7.478 -2.239) 18.226 7.512 ( 3.969 11.484 -6.944) 13.995 7.552 ( 0.830 11.547 -8.000) 14.072 8.144 ( 5.950 -33.041 -2.624) 33.675 8.252 ( -3.869 -35.037 -2.036) 35.309 8.767 ( 7.119 -2.325 -11.907) 14.066 8.904 ( -4.214 -2.045 -11.612) 12.521 9.088 ( 18.657 0.875 -0.923) 18.700 9.519 ( -20.870 6.036 0.550) 21.732 9.800 ( 10.689 20.800 14.441) 27.486 9.995 ( -6.980 15.943 19.066) 25.814 10.724 ( 9.250 19.274 -6.344) 22.301 10.897 ( -6.006 14.923 2.269) 16.246 11.512 ( 9.012 6.223 0.324) 10.956 11.568 ( 6.746 -20.868 2.248) 22.046 11.721 ( -4.511 1.639 -2.862) 5.588 11.913 ( -15.409 -4.827 8.464) 18.232 12.237 ( 16.372 -9.408 -4.294) 19.364 12.610 ( -17.736 -8.968 -8.353) 21.558 13.123 ( 11.632 17.385 -2.182) 21.031 13.161 ( 7.251 15.698 -3.076) 17.563 14.581 ( 7.653 12.719 1.758) 14.948 14.715 ( -5.226 12.438 0.750) 13.512 15.626 ( 9.674 -3.680 1.052) 10.404 15.693 ( 1.344 -5.976 0.317) 6.133 15.726 ( -3.231 -8.687 0.012) 9.268 15.740 ( -2.837 -5.936 0.408) 6.592 22.207 ( 21.834 4.729 -0.031) 22.340 22.649 ( -20.992 0.034 -0.069) 20.993 24.009 ( 0.641 19.929 -0.366) 19.943 24.038 ( -2.188 18.828 0.427) 18.960 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( 4.122 4.122 15.113) 16.198 2.848 ( 8.111 8.111 5.899) 12.899 2.875 ( 4.922 4.922 -10.257) 12.395 3.134 ( 5.647 5.647 6.040) 10.013 3.745 ( 10.700 10.700 -7.679) 16.969 4.624 ( -3.168 -3.168 -3.451) 5.656 4.799 ( 7.578 7.578 3.611) 11.308 5.025 ( 7.908 7.908 3.347) 11.674 5.131 ( 11.785 11.785 -7.155) 18.138 5.451 ( -1.759 -1.759 -17.887) 18.059 6.289 ( 1.979 1.979 15.521) 15.772 7.149 ( 2.450 2.450 3.058) 4.621 7.403 ( -0.742 -0.742 -7.527) 7.600 7.609 ( -3.272 -3.272 13.187) 13.976 7.962 ( -2.170 -2.170 -4.815) 5.710 7.969 ( -5.137 -5.137 15.386) 17.015 8.509 ( 9.468 9.468 0.516) 13.400 8.705 ( 5.532 5.532 -17.631) 19.289 8.816 ( -4.732 -4.732 -12.176) 13.894 9.641 ( 17.236 17.236 14.548) 28.386 9.982 ( -0.756 -0.756 4.475) 4.601 10.298 ( -9.976 -9.976 -2.551) 14.337 10.948 ( 6.609 6.609 -2.932) 9.796 11.171 ( 4.233 4.233 1.644) 6.208 11.324 ( -1.836 -1.836 -4.198) 4.936 11.589 ( -11.989 -11.989 -0.557) 16.965 11.640 ( 28.751 28.751 4.989) 40.964 11.791 ( 29.671 29.671 0.091) 41.962 12.089 ( 20.464 20.464 0.663) 28.948 12.539 ( -7.580 -7.580 4.111) 11.481 12.640 ( 16.467 16.467 -0.180) 23.289 13.074 ( -13.664 -13.664 -13.724) 23.701 14.443 ( 8.553 8.553 4.883) 13.044 14.929 ( 3.609 3.609 0.148) 5.106 15.204 ( 6.918 6.918 0.633) 9.804 15.570 ( 2.108 2.108 0.176) 2.987 15.790 ( -8.570 -8.570 0.085) 12.120 15.803 ( -9.700 -9.700 -0.086) 13.719 21.627 ( 15.957 15.957 0.014) 22.567 23.217 ( -12.221 -12.221 -0.089) 17.284 24.185 ( 10.652 10.652 -1.707) 15.160 24.277 ( 7.045 7.045 1.723) 10.111 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.38 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( 12.345 -3.217 12.171) 17.632 2.945 ( 1.196 5.758 -10.092) 11.680 3.026 ( 7.868 1.106 2.174) 8.237 3.211 ( 1.529 -3.363 0.478) 3.725 3.968 ( 10.798 4.852 -0.262) 11.841 4.518 ( -6.694 -2.473 -0.468) 7.152 4.886 ( 2.817 12.132 0.145) 12.455 5.162 ( -4.861 14.646 -14.001) 20.837 5.307 ( 16.605 2.707 5.430) 17.679 5.637 ( 14.518 -10.604 -1.224) 18.019 6.346 ( 4.034 1.153 11.720) 12.448 7.173 ( -1.210 -8.960 1.033) 9.101 7.363 ( -2.716 -14.897 -7.579) 16.933 7.480 ( -7.212 -11.479 -1.689) 13.661 7.834 ( -7.599 1.615 10.556) 13.106 7.896 ( -3.460 -7.100 15.013) 16.964 8.734 ( 3.198 4.414 -22.335) 22.991 8.774 ( 14.280 6.100 -1.133) 15.569 8.849 ( 2.798 -5.173 -17.737) 18.686 9.900 ( -1.984 2.643 14.361) 14.737 9.994 ( 2.278 -1.545 7.328) 7.828 10.066 ( -2.946 10.121 9.339) 14.083 10.881 ( -7.920 -12.626 -5.407) 15.855 11.090 ( -8.066 -9.183 4.856) 13.151 11.384 ( -0.444 4.653 -7.252) 8.628 11.504 ( 10.659 2.395 -3.094) 11.355 11.909 ( 2.977 14.913 7.356) 16.893 12.197 ( 0.497 27.513 -3.130) 27.695 12.304 ( 4.677 28.812 3.548) 29.404 12.715 ( -10.046 -9.987 -10.440) 17.597 12.969 ( 29.198 9.055 0.378) 30.573 13.108 ( 25.681 13.893 -0.811) 29.209 14.630 ( 9.235 9.790 2.364) 13.665 14.965 ( -0.180 5.945 0.288) 5.955 15.373 ( 9.232 1.320 0.911) 9.370 15.601 ( -0.615 -1.603 -0.015) 1.717 15.637 ( -6.153 -8.885 -0.115) 10.808 15.657 ( -3.067 -6.970 0.116) 7.616 21.951 ( 15.712 9.000 -0.035) 18.107 22.931 ( -15.113 -8.421 -0.040) 17.301 24.339 ( 4.429 14.125 -0.654) 14.817 24.374 ( 2.536 11.982 0.680) 12.266 ======================= Grid point 227 (53/84) ======================= q-point: ( 0.46 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.637 ( 14.297 -3.848 2.698) 15.050 2.878 ( -8.052 1.872 -6.669) 10.622 3.155 ( 4.502 -3.636 0.638) 5.822 3.212 ( -1.194 -7.060 -0.005) 7.160 4.179 ( 9.544 1.792 3.091) 10.191 4.362 ( -8.298 -0.490 1.896) 8.526 4.953 ( 3.994 12.417 -4.826) 13.908 5.050 ( -5.299 12.430 -10.115) 16.879 5.636 ( 13.876 -1.459 11.123) 17.844 5.809 ( -0.778 -7.302 11.520) 13.661 6.534 ( 16.070 -0.592 -3.367) 16.430 6.941 ( -19.961 -1.935 -9.124) 22.032 7.358 ( 2.278 -32.960 -2.153) 33.109 7.398 ( -1.663 -33.774 0.342) 33.817 7.754 ( 0.136 7.179 11.892) 13.892 7.811 ( -4.364 0.944 11.953) 12.760 8.805 ( 3.622 2.338 -24.009) 24.393 8.859 ( -1.171 -1.744 -22.196) 22.295 9.137 ( 19.401 2.900 0.066) 19.616 9.556 ( -20.681 -0.315 0.576) 20.691 10.092 ( 4.972 -3.427 17.628) 18.634 10.145 ( 1.469 7.784 26.222) 27.393 10.791 ( 0.825 -11.059 -4.169) 11.848 10.903 ( -8.650 -7.410 2.875) 11.747 11.455 ( 6.943 4.815 -9.642) 12.820 11.619 ( -5.530 -2.206 -7.557) 9.621 11.951 ( 10.577 -4.698 2.820) 11.912 12.234 ( -10.480 6.754 1.758) 12.591 12.298 ( 6.115 44.899 -0.615) 45.318 12.461 ( -8.968 18.120 -4.157) 20.641 13.471 ( 13.782 15.701 -0.558) 20.899 13.506 ( 9.984 16.299 -0.671) 19.126 14.805 ( 7.378 9.064 1.104) 11.740 14.922 ( -3.917 7.774 0.548) 8.722 15.536 ( 1.736 -6.255 0.357) 6.501 15.548 ( -1.997 -7.238 -0.028) 7.508 15.572 ( 3.584 -4.914 0.260) 6.088 15.647 ( -1.100 -3.874 0.309) 4.039 22.277 ( 16.027 2.482 -0.050) 16.218 22.608 ( -16.056 -3.393 -0.043) 16.411 24.388 ( 0.962 15.745 -0.131) 15.775 24.396 ( 0.073 15.055 0.184) 15.056 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( 4.000 4.000 16.676) 17.609 3.056 ( -6.867 -6.867 -1.420) 9.815 3.063 ( 4.002 4.002 -11.184) 12.534 3.102 ( 1.714 1.714 -1.545) 2.875 4.100 ( 7.312 7.312 4.708) 11.362 4.453 ( -3.711 -3.711 -0.251) 5.254 5.057 ( 4.749 4.749 5.185) 8.485 5.341 ( -2.963 -2.963 -0.105) 4.192 5.460 ( 10.716 10.716 -3.579) 15.571 5.555 ( 8.430 8.430 -11.593) 16.629 6.395 ( 3.572 3.572 7.432) 8.987 6.895 ( -13.004 -13.004 1.246) 18.433 7.010 ( -16.028 -16.028 -4.365) 23.083 7.233 ( -14.369 -14.369 -11.173) 23.190 7.847 ( 0.048 0.048 20.655) 20.656 7.860 ( -0.543 -0.543 19.103) 19.119 8.757 ( 1.573 1.573 -16.341) 16.492 8.851 ( 1.983 1.983 -27.370) 27.513 8.946 ( 10.243 10.243 0.004) 14.486 9.789 ( -9.965 -9.965 5.749) 15.220 9.933 ( -1.250 -1.250 3.724) 4.122 10.349 ( 10.137 10.137 22.059) 26.308 10.465 ( -17.484 -17.484 -0.352) 24.728 11.031 ( -5.876 -5.876 1.631) 8.469 11.269 ( 0.703 0.703 -9.309) 9.362 11.704 ( 7.194 7.194 -1.688) 10.312 11.817 ( -8.540 -8.540 -2.094) 12.258 12.336 ( -14.793 -14.793 -3.814) 21.265 13.022 ( 25.541 25.541 0.116) 36.120 13.126 ( 23.802 23.802 0.883) 33.673 13.169 ( 24.585 24.585 -0.179) 34.769 13.427 ( 19.069 19.069 -0.499) 26.972 14.815 ( 8.039 8.039 1.241) 11.437 15.043 ( 1.768 1.768 0.309) 2.520 15.420 ( 3.257 3.257 0.630) 4.649 15.482 ( -5.878 -5.878 -0.107) 8.313 15.501 ( -5.718 -5.718 0.104) 8.087 15.599 ( -0.941 -0.941 -0.176) 1.342 22.133 ( 8.863 8.863 -0.059) 12.535 22.737 ( -10.108 -10.108 -0.028) 14.294 24.552 ( 6.648 6.648 0.076) 9.403 24.562 ( 6.234 6.234 -0.031) 8.817 ======================= Grid point 240 (55/84) ======================= q-point: ( 0.46 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.518 ( 12.496 -5.457 12.741) 18.661 2.804 ( -14.123 -9.049 4.925) 17.482 3.144 ( 2.422 1.114 -8.551) 8.957 3.156 ( 1.312 1.997 -6.239) 6.681 4.245 ( 6.510 4.043 3.794) 8.551 4.364 ( -5.021 0.383 1.079) 5.150 5.134 ( 3.640 4.792 3.561) 6.992 5.225 ( -5.429 3.445 1.362) 6.573 5.676 ( 8.336 5.419 -4.514) 10.919 5.733 ( 4.054 1.029 -7.468) 8.559 6.528 ( 10.745 -0.073 -0.573) 10.761 6.729 ( -2.509 -23.923 0.513) 24.059 6.759 ( -8.542 -22.443 -3.448) 24.260 6.878 ( -17.897 -9.865 -7.219) 21.673 7.845 ( 0.340 2.455 20.389) 20.539 7.856 ( -0.368 1.562 19.606) 19.672 8.817 ( 3.204 0.038 -19.134) 19.401 8.862 ( -0.916 0.763 -24.105) 24.134 9.203 ( 14.507 3.694 0.530) 14.979 9.519 ( -15.363 -3.352 2.593) 15.937 9.964 ( 4.361 -6.506 5.121) 9.358 10.123 ( -11.477 -8.743 6.421) 15.792 10.607 ( 11.358 -1.573 14.923) 18.819 10.838 ( -10.862 -0.139 6.822) 12.828 11.408 ( 9.812 -6.865 -12.717) 17.467 11.616 ( -9.706 -4.248 -13.624) 17.258 11.854 ( 7.014 0.506 1.945) 7.296 12.044 ( -12.099 -9.467 3.885) 15.847 13.270 ( 3.828 42.308 0.327) 42.482 13.280 ( 3.739 39.711 0.225) 39.887 13.756 ( 16.474 11.854 -0.155) 20.296 13.805 ( 11.068 12.561 -0.369) 16.746 14.956 ( 5.619 5.718 0.674) 8.045 15.039 ( -2.201 3.605 0.421) 4.245 15.400 ( -1.769 -5.907 -0.018) 6.166 15.411 ( -2.718 -5.902 0.032) 6.498 15.503 ( 4.212 -2.338 0.274) 4.825 15.571 ( -2.157 -3.452 -0.026) 4.070 22.322 ( 9.562 2.079 -0.056) 9.785 22.526 ( -10.234 -4.327 -0.039) 11.111 24.633 ( 1.795 8.145 0.107) 8.341 24.637 ( 1.436 8.192 -0.043) 8.317 ======================= Grid point 253 (56/84) ======================= q-point: ( 0.46 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.477 ( 2.098 2.098 16.063) 16.335 2.599 ( -9.071 -9.071 12.988) 18.255 3.184 ( 1.620 1.620 -10.434) 10.683 3.192 ( 0.896 0.896 -9.417) 9.502 4.322 ( 3.029 3.029 1.505) 4.540 4.362 ( -0.864 -0.864 0.168) 1.234 5.187 ( 1.584 1.584 6.408) 6.788 5.223 ( -1.861 -1.861 6.187) 6.723 5.804 ( 4.830 4.830 -13.390) 15.031 5.811 ( 3.892 3.892 -15.768) 16.701 6.379 ( -8.436 -8.436 0.182) 11.932 6.401 ( -10.182 -10.182 -1.130) 14.444 6.561 ( 3.285 3.285 1.135) 4.782 6.691 ( -8.733 -8.733 -3.228) 12.765 7.875 ( 0.572 0.572 21.747) 21.762 7.875 ( 0.507 0.507 21.807) 21.819 8.833 ( 1.303 1.303 -17.114) 17.213 8.859 ( -0.977 -0.977 -19.623) 19.671 9.301 ( 5.839 5.839 1.265) 8.354 9.424 ( -5.634 -5.634 2.735) 8.424 9.873 ( -1.575 -1.575 0.891) 2.398 9.929 ( -7.218 -7.218 -0.054) 10.208 10.698 ( 8.048 8.048 10.640) 15.580 10.836 ( -2.768 -2.768 2.671) 4.739 11.293 ( -0.473 -0.473 -2.196) 2.295 11.430 ( -10.979 -10.979 -8.355) 17.632 11.906 ( 2.488 2.488 -1.130) 3.695 11.942 ( -1.771 -1.771 1.632) 2.990 13.829 ( 11.434 11.434 0.536) 16.179 13.847 ( 9.817 9.817 0.652) 13.898 13.990 ( 12.155 12.155 -0.460) 17.195 14.030 ( 8.490 8.490 -0.481) 12.016 15.043 ( 2.822 2.822 0.437) 4.015 15.074 ( -0.053 -0.053 0.373) 0.381 15.310 ( -2.392 -2.392 -0.016) 3.383 15.316 ( -2.885 -2.885 0.015) 4.080 15.479 ( 0.175 0.175 0.036) 0.250 15.509 ( -2.469 -2.469 -0.099) 3.493 22.371 ( 2.830 2.830 -0.051) 4.003 22.440 ( -3.868 -3.868 -0.043) 5.470 24.737 ( 2.362 2.362 0.057) 3.341 24.740 ( 2.157 2.157 0.014) 3.050 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -0.000 0.000 0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 0.000) 0.000 1.841 ( -0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.598 ( -0.000 0.000 0.000) 0.000 4.357 ( -0.000 0.000 0.000) 0.000 4.357 ( -0.000 0.000 0.000) 0.000 5.847 ( 0.000 0.000 -0.000) 0.000 5.847 ( 0.000 0.000 -0.000) 0.000 6.090 ( -0.000 0.000 0.000) 0.000 6.090 ( -0.000 0.000 0.000) 0.000 6.239 ( -0.000 -0.000 0.000) 0.000 6.438 ( 0.000 0.000 -0.000) 0.000 7.000 ( 0.000 -0.000 0.000) 0.000 7.399 ( 0.000 0.000 0.000) 0.000 7.399 ( -0.000 0.000 0.000) 0.000 8.805 ( 0.000 0.000 0.000) 0.000 8.897 ( 0.000 0.000 0.000) 0.000 8.897 ( 0.000 0.000 0.000) 0.000 9.152 ( -0.000 0.000 0.000) 0.000 9.152 ( 0.000 0.000 0.000) 0.000 9.246 ( 0.000 0.000 0.000) 0.000 10.882 ( 0.000 0.000 0.000) 0.000 10.882 ( -0.000 0.000 0.000) 0.000 11.642 ( 0.000 0.000 0.000) 0.000 12.139 ( -0.000 0.000 0.000) 0.000 12.461 ( -0.000 -0.000 0.000) 0.000 12.461 ( 0.000 0.000 0.000) 0.000 14.266 ( -0.000 0.000 0.000) 0.000 14.266 ( 0.000 0.000 0.000) 0.000 15.066 ( 0.000 0.000 0.000) 0.000 16.035 ( 0.000 0.000 0.000) 0.000 16.280 ( 0.000 0.000 0.000) 0.000 17.215 ( 0.000 0.000 0.000) 0.000 17.215 ( 0.000 0.000 0.000) 0.000 17.237 ( 0.000 0.000 0.000) 0.000 17.237 ( 0.000 0.000 0.000) 0.000 25.302 ( 0.000 0.000 0.000) 0.000 26.124 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 340 (58/84) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -21.902 0.000 0.000) 21.902 1.295 ( 7.692 0.000 -0.000) 7.692 1.430 ( 17.558 0.000 0.000) 17.558 2.004 ( 14.385 0.000 0.000) 14.385 2.356 ( 28.267 0.000 0.000) 28.267 3.454 ( 27.001 0.000 0.000) 27.001 3.651 ( 5.151 0.000 0.000) 5.151 3.942 ( 29.974 0.000 0.000) 29.974 4.429 ( 6.686 0.000 0.000) 6.686 4.736 ( 26.671 0.000 0.000) 26.671 5.396 ( -31.728 0.000 0.000) 31.728 5.681 ( -13.418 0.000 -0.000) 13.418 5.899 ( 5.019 0.000 -0.000) 5.019 6.192 ( 9.720 0.000 0.000) 9.720 6.622 ( 17.946 0.000 0.000) 17.946 6.942 ( 24.430 0.000 0.000) 24.430 7.004 ( 16.536 0.000 0.000) 16.536 7.423 ( 2.356 0.000 0.000) 2.356 7.768 ( 24.969 0.000 0.000) 24.969 8.900 ( 7.902 0.000 0.000) 7.902 9.025 ( 12.251 0.000 0.000) 12.251 9.107 ( 15.366 0.000 -0.000) 15.366 9.267 ( 11.126 0.000 0.000) 11.126 9.269 ( 8.387 0.000 0.000) 8.387 9.354 ( 10.668 0.000 0.000) 10.668 10.843 ( -3.713 0.000 0.000) 3.713 10.961 ( 8.019 0.000 0.000) 8.019 11.600 ( -4.054 0.000 0.000) 4.054 12.094 ( -28.180 0.000 0.000) 28.180 12.480 ( 1.834 0.000 0.000) 1.834 12.667 ( 42.729 0.000 0.000) 42.729 14.212 ( -5.129 0.000 0.000) 5.129 14.230 ( -3.502 0.000 0.000) 3.502 14.650 ( -25.858 0.000 0.000) 25.858 15.595 ( -12.824 0.000 0.000) 12.824 15.737 ( -22.683 0.000 0.000) 22.683 17.166 ( -4.721 0.000 0.000) 4.721 17.188 ( -4.718 0.000 0.000) 4.718 17.740 ( 41.185 0.000 0.000) 41.185 19.306 ( 114.725 0.000 0.000) 114.725 25.159 ( -12.878 0.000 0.000) 12.878 25.587 ( -42.759 0.000 0.000) 42.759 ======================= Grid point 342 (59/84) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 24.129 0.000 0.000) 24.129 1.588 ( 20.856 0.000 -0.000) 20.856 1.840 ( 20.291 0.000 0.000) 20.291 2.348 ( 17.043 0.000 0.000) 17.043 2.921 ( 26.866 0.000 0.000) 26.866 3.809 ( 10.115 0.000 0.000) 10.115 4.146 ( 37.742 0.000 0.000) 37.742 4.607 ( 9.730 0.000 0.000) 9.730 4.668 ( 33.636 0.000 0.000) 33.636 4.898 ( -12.756 0.000 0.000) 12.756 5.092 ( 4.651 0.000 0.000) 4.651 5.383 ( -13.588 0.000 0.000) 13.588 6.052 ( 9.784 0.000 0.000) 9.784 6.468 ( 16.383 0.000 0.000) 16.383 7.125 ( 12.433 0.000 0.000) 12.433 7.239 ( 40.993 0.000 0.000) 40.993 7.497 ( 4.921 0.000 0.000) 4.921 7.756 ( 33.703 0.000 0.000) 33.703 8.256 ( 23.815 0.000 0.000) 23.815 9.035 ( 4.143 0.000 -0.000) 4.143 9.388 ( 22.459 0.000 0.000) 22.459 9.392 ( 2.655 0.000 -0.000) 2.655 9.430 ( 15.455 0.000 0.000) 15.455 9.602 ( 21.109 0.000 0.000) 21.109 9.660 ( 18.936 0.000 0.000) 18.936 10.731 ( -7.155 0.000 0.000) 7.155 11.207 ( 15.106 0.000 0.000) 15.106 11.486 ( -6.405 0.000 -0.000) 6.405 11.640 ( -11.701 0.000 0.000) 11.701 12.537 ( 3.631 0.000 0.000) 3.631 13.533 ( 36.631 0.000 0.000) 36.631 14.066 ( -8.177 0.000 0.000) 8.177 14.124 ( -6.628 0.000 0.000) 6.628 14.319 ( -9.023 0.000 0.000) 9.023 15.230 ( -25.802 0.000 -0.000) 25.802 15.472 ( -2.660 0.000 0.000) 2.660 17.024 ( -9.018 0.000 0.000) 9.018 17.045 ( -9.030 0.000 0.000) 9.030 18.701 ( 48.880 0.000 0.000) 48.880 21.179 ( 66.637 0.000 0.000) 66.637 24.733 ( -35.747 0.000 -0.000) 35.747 24.825 ( -18.604 0.000 0.000) 18.604 ======================= Grid point 344 (60/84) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 36.342 0.000 0.000) 36.342 2.109 ( 28.304 0.000 0.000) 28.304 2.219 ( 16.155 0.000 0.000) 16.155 2.649 ( 11.610 0.000 0.000) 11.610 3.430 ( 21.064 0.000 0.000) 21.064 4.058 ( 13.718 0.000 0.000) 13.718 4.578 ( -8.805 0.000 -0.000) 8.805 4.796 ( 8.051 0.000 0.000) 8.051 4.885 ( 23.704 0.000 0.000) 23.704 4.995 ( -7.344 0.000 0.000) 7.344 5.203 ( 1.372 0.000 0.000) 1.372 5.532 ( 39.731 0.000 0.000) 39.731 6.297 ( 13.799 0.000 0.000) 13.799 6.830 ( 17.698 0.000 0.000) 17.698 7.469 ( 19.747 0.000 0.000) 19.747 7.635 ( 8.904 0.000 0.000) 8.904 8.117 ( 38.545 0.000 0.000) 38.545 8.209 ( 11.691 0.000 0.000) 11.691 8.690 ( 11.061 0.000 -0.000) 11.061 9.075 ( 0.399 0.000 0.000) 0.399 9.563 ( 21.559 0.000 0.000) 21.559 9.742 ( 15.554 0.000 0.000) 15.554 9.900 ( 24.837 0.000 0.000) 24.837 10.113 ( 27.785 0.000 0.000) 27.785 10.128 ( 26.382 0.000 0.000) 26.382 10.568 ( -7.021 0.000 0.000) 7.021 11.300 ( -7.999 0.000 0.000) 7.999 11.599 ( 18.500 0.000 -0.000) 18.500 11.623 ( 8.085 0.000 0.000) 8.085 12.629 ( 5.360 0.000 0.000) 5.360 13.795 ( -10.469 0.000 0.000) 10.469 13.962 ( -9.044 0.000 0.000) 9.044 14.178 ( -5.952 0.000 0.000) 5.952 14.243 ( 24.718 0.000 0.000) 24.718 14.704 ( -23.255 0.000 0.000) 23.255 15.457 ( 1.418 0.000 0.000) 1.418 16.802 ( -12.316 0.000 0.000) 12.316 16.823 ( -12.375 0.000 0.000) 12.375 19.667 ( 44.083 0.000 0.000) 44.083 22.150 ( 30.727 0.000 0.000) 30.727 24.156 ( -21.315 0.000 0.000) 21.315 24.421 ( -20.233 0.000 0.000) 20.233 ======================= Grid point 346 (61/84) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( 35.754 0.000 -0.000) 35.754 2.500 ( 11.261 0.000 0.000) 11.261 2.697 ( 27.794 0.000 0.000) 27.794 2.822 ( 5.432 0.000 0.000) 5.432 3.714 ( 5.622 0.000 0.000) 5.622 4.348 ( 13.790 0.000 0.000) 13.790 4.518 ( 3.176 0.000 -0.000) 3.176 4.789 ( -7.927 0.000 0.000) 7.927 4.842 ( -13.482 0.000 0.000) 13.482 4.921 ( 3.900 0.000 0.000) 3.900 5.755 ( 33.424 0.000 0.000) 33.424 6.303 ( 34.067 0.000 0.000) 34.067 6.603 ( 15.412 0.000 0.000) 15.412 7.143 ( 11.571 0.000 0.000) 11.571 7.859 ( 16.191 0.000 0.000) 16.191 7.892 ( 16.710 0.000 0.000) 16.710 8.276 ( -3.839 0.000 -0.000) 3.839 8.618 ( 7.928 0.000 0.000) 7.928 8.884 ( 16.010 0.000 -0.000) 16.010 9.097 ( 2.316 0.000 0.000) 2.316 10.098 ( -9.403 0.000 0.000) 9.403 10.107 ( 20.004 0.000 -0.000) 20.004 10.137 ( 26.812 0.000 0.000) 26.812 10.706 ( 28.690 0.000 -0.000) 28.690 10.710 ( 23.414 0.000 0.000) 23.414 10.745 ( 33.169 0.000 0.000) 33.169 11.110 ( -10.329 0.000 0.000) 10.329 11.890 ( 16.154 0.000 -0.000) 16.154 11.971 ( 16.340 0.000 0.000) 16.340 12.756 ( 6.989 0.000 0.000) 6.989 13.541 ( -13.596 0.000 0.000) 13.596 13.759 ( -10.519 0.000 0.000) 10.519 14.047 ( -7.003 0.000 -0.000) 7.003 14.131 ( -22.486 0.000 0.000) 22.486 14.868 ( 26.784 0.000 0.000) 26.784 15.541 ( 6.906 0.000 0.000) 6.906 16.530 ( -13.647 0.000 0.000) 13.647 16.549 ( -13.807 0.000 0.000) 13.807 20.504 ( 37.483 0.000 0.000) 37.483 22.536 ( 8.542 0.000 0.000) 8.542 23.801 ( -14.349 0.000 0.000) 14.349 24.004 ( -20.005 0.000 0.000) 20.005 ======================= Grid point 348 (62/84) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.690 ( 7.405 0.000 0.000) 7.405 2.886 ( 1.118 0.000 0.000) 1.118 3.075 ( 30.972 0.000 -0.000) 30.972 3.206 ( 20.502 0.000 0.000) 20.502 3.720 ( -2.468 0.000 0.000) 2.468 4.521 ( -16.719 0.000 0.000) 16.719 4.606 ( 11.039 0.000 0.000) 11.039 4.634 ( 5.633 0.000 -0.000) 5.633 4.677 ( -3.311 0.000 0.000) 3.311 4.957 ( -0.262 0.000 0.000) 0.262 6.379 ( 26.474 0.000 0.000) 26.474 6.871 ( 19.238 0.000 0.000) 19.238 6.907 ( 13.629 0.000 0.000) 13.629 7.290 ( 2.987 0.000 0.000) 2.987 8.063 ( 2.763 0.000 0.000) 2.763 8.268 ( 8.404 0.000 -0.000) 8.404 8.315 ( 23.537 0.000 0.000) 23.537 8.569 ( -8.566 0.000 0.000) 8.566 9.084 ( -5.418 0.000 0.000) 5.418 9.361 ( 27.776 0.000 0.000) 27.776 9.774 ( -19.526 0.000 0.000) 19.526 10.493 ( 14.928 0.000 -0.000) 14.928 10.567 ( 15.131 0.000 0.000) 15.131 10.866 ( -13.420 0.000 0.000) 13.420 11.221 ( 22.570 0.000 0.000) 22.570 11.242 ( 22.218 0.000 0.000) 22.218 11.433 ( 32.464 0.000 0.000) 32.464 12.217 ( 13.935 0.000 -0.000) 13.935 12.245 ( 10.234 0.000 0.000) 10.234 12.916 ( 8.463 0.000 0.000) 8.463 13.194 ( -21.396 0.000 0.000) 21.396 13.536 ( -10.995 0.000 0.000) 10.995 13.768 ( -10.703 0.000 0.000) 10.703 13.893 ( -7.680 0.000 0.000) 7.680 15.411 ( 24.431 0.000 0.000) 24.431 15.728 ( 10.227 0.000 0.000) 10.227 16.264 ( -11.465 0.000 0.000) 11.465 16.278 ( -11.790 0.000 0.000) 11.790 21.217 ( 32.003 0.000 0.000) 32.003 22.549 ( -6.512 0.000 0.000) 6.512 23.540 ( -11.100 0.000 0.000) 11.100 23.622 ( -16.290 0.000 0.000) 16.290 ======================= Grid point 350 (63/84) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.811 ( 4.487 0.000 0.000) 4.487 2.877 ( -1.893 0.000 0.000) 1.893 3.508 ( 8.916 0.000 -0.000) 8.916 3.574 ( 7.921 0.000 0.000) 7.921 3.738 ( 13.774 0.000 0.000) 13.774 4.148 ( -19.672 0.000 0.000) 19.672 4.663 ( 1.524 0.000 0.000) 1.524 4.694 ( -0.045 0.000 -0.000) 0.045 4.797 ( 7.469 0.000 0.000) 7.469 4.914 ( -3.926 0.000 0.000) 3.926 6.827 ( 16.723 0.000 0.000) 16.723 7.038 ( -2.560 0.000 0.000) 2.560 7.146 ( 9.297 0.000 0.000) 9.297 7.281 ( -3.654 0.000 0.000) 3.654 8.150 ( 7.656 0.000 -0.000) 7.656 8.354 ( -11.159 0.000 -0.000) 11.159 8.547 ( 16.327 0.000 0.000) 16.327 8.823 ( 25.172 0.000 0.000) 25.172 8.875 ( -14.148 0.000 0.000) 14.148 9.328 ( -23.470 0.000 0.000) 23.470 9.944 ( 27.509 0.000 0.000) 27.509 10.448 ( -20.113 0.000 0.000) 20.113 10.768 ( 4.211 0.000 -0.000) 4.211 10.770 ( 4.730 0.000 0.000) 4.730 11.560 ( 9.093 0.000 0.000) 9.093 11.568 ( 8.327 0.000 0.000) 8.327 12.069 ( 29.375 0.000 0.000) 29.375 12.391 ( 3.338 0.000 0.000) 3.338 12.413 ( 4.912 0.000 -0.000) 4.912 12.681 ( -26.812 0.000 0.000) 26.812 13.103 ( 9.698 0.000 0.000) 9.698 13.312 ( -10.618 0.000 0.000) 10.618 13.678 ( 0.485 0.000 0.000) 0.485 13.749 ( -5.805 0.000 0.000) 5.805 15.804 ( 12.283 0.000 0.000) 12.283 15.890 ( 3.392 0.000 -0.000) 3.392 16.092 ( -4.511 0.000 0.000) 4.511 16.098 ( -5.010 0.000 0.000) 5.010 21.821 ( 26.517 0.000 0.000) 26.517 22.289 ( -18.326 0.000 0.000) 18.326 23.367 ( -4.774 0.000 0.000) 4.774 23.379 ( -6.415 0.000 0.000) 6.415 ======================= Grid point 366 (64/84) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 5.080 5.080 0.000) 7.184 1.352 ( 6.505 6.505 -0.000) 9.200 1.592 ( 14.539 14.539 0.000) 20.561 1.836 ( -0.013 -0.013 0.000) 0.019 2.671 ( 18.989 18.989 0.000) 26.855 3.711 ( 5.577 5.577 0.000) 7.886 3.715 ( 23.491 23.491 0.000) 33.222 4.265 ( 26.803 26.803 -0.000) 37.905 4.459 ( 2.382 2.382 0.000) 3.368 4.846 ( 8.693 8.693 0.000) 12.293 5.228 ( -12.783 -12.783 -0.000) 18.078 5.789 ( 2.004 2.004 0.000) 2.834 5.850 ( 3.588 3.588 -0.000) 5.074 6.177 ( 4.555 4.555 0.000) 6.442 6.767 ( 14.781 14.781 0.000) 20.904 6.980 ( 3.350 3.350 0.000) 4.738 7.325 ( 29.767 29.767 0.000) 42.097 7.763 ( 11.830 11.830 0.000) 16.731 7.802 ( 15.093 15.093 0.000) 21.345 8.904 ( 2.811 2.811 0.000) 3.976 9.082 ( 9.262 9.262 0.000) 13.099 9.179 ( 1.514 1.514 0.000) 2.141 9.368 ( 15.851 15.851 -0.000) 22.417 9.429 ( 7.993 7.993 0.000) 11.305 9.458 ( 6.848 6.848 0.000) 9.685 10.850 ( -0.954 -0.954 0.000) 1.350 11.004 ( 5.852 5.852 0.000) 8.276 11.560 ( -3.732 -3.732 0.000) 5.278 11.963 ( -12.471 -12.471 0.000) 17.636 12.385 ( -3.642 -3.642 0.000) 5.151 13.052 ( 31.733 31.733 0.000) 44.877 14.061 ( -9.826 -9.826 0.000) 13.895 14.288 ( 0.872 0.872 0.000) 1.233 14.508 ( -9.253 -9.253 0.000) 13.086 15.526 ( -4.158 -4.158 -0.000) 5.880 15.538 ( -17.129 -17.129 0.000) 24.224 17.067 ( -6.953 -6.953 0.000) 9.833 17.107 ( -6.179 -6.179 0.000) 8.738 18.147 ( 34.433 34.433 0.000) 48.695 20.255 ( 70.418 70.418 0.000) 99.586 25.036 ( -11.253 -11.253 -0.000) 15.914 25.220 ( -30.116 -30.116 0.000) 42.591 ======================= Grid point 368 (65/84) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 19.448 21.510 0.000) 28.999 1.612 ( 18.860 4.058 0.000) 19.292 1.952 ( 18.906 9.450 0.000) 21.137 2.094 ( 20.275 -17.016 0.000) 26.469 3.047 ( 17.597 8.901 0.000) 19.720 3.855 ( 7.151 5.955 0.000) 9.306 4.313 ( 31.815 15.100 0.000) 35.217 4.532 ( 4.481 -5.393 0.000) 7.011 4.763 ( 12.576 -5.617 -0.000) 13.774 4.974 ( 2.766 -9.340 0.000) 9.741 5.153 ( 14.695 34.401 -0.000) 37.408 5.643 ( -7.440 22.343 0.000) 23.550 6.107 ( 11.498 3.904 -0.000) 12.142 6.426 ( 18.511 -1.637 0.000) 18.584 7.145 ( 12.662 4.535 0.000) 13.450 7.294 ( 36.098 6.878 0.000) 36.747 7.815 ( 2.235 23.652 0.000) 23.757 7.978 ( 27.293 20.802 0.000) 34.317 8.314 ( 26.262 6.359 0.000) 27.020 9.061 ( 10.627 -5.453 0.000) 11.944 9.266 ( 7.543 9.776 -0.000) 12.348 9.338 ( 10.337 -3.523 0.000) 10.920 9.529 ( 5.500 -7.308 -0.000) 9.147 9.689 ( 17.306 3.041 0.000) 17.571 9.718 ( 19.028 12.845 0.000) 22.958 10.777 ( -5.759 3.755 0.000) 6.875 11.224 ( 14.386 2.179 0.000) 14.550 11.459 ( -5.385 -2.465 -0.000) 5.922 11.756 ( -4.029 10.590 0.000) 11.331 12.391 ( 3.164 -11.575 0.000) 12.000 13.715 ( 25.509 14.292 0.000) 29.240 13.831 ( -8.830 -13.208 0.000) 15.888 14.261 ( -3.136 4.889 0.000) 5.808 14.359 ( -5.478 2.801 0.000) 6.153 15.120 ( -22.096 -9.821 0.000) 24.181 15.463 ( -1.906 -0.761 0.000) 2.052 16.904 ( -9.052 -9.845 0.000) 13.374 16.950 ( -9.163 -8.160 0.000) 12.270 18.979 ( 43.404 24.656 0.000) 49.918 21.576 ( 52.594 33.432 0.000) 62.320 24.590 ( -27.513 -12.159 0.000) 30.080 24.736 ( -17.060 -8.293 0.000) 18.969 ======================= Grid point 370 (66/84) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 30.694 11.168 0.000) 32.663 2.077 ( 24.158 0.757 0.000) 24.169 2.335 ( 18.533 7.232 0.000) 19.894 2.508 ( 17.958 -11.506 0.000) 21.328 3.399 ( 16.333 -1.736 0.000) 16.425 3.958 ( 2.978 1.085 0.000) 3.169 4.556 ( -0.872 -9.704 0.000) 9.743 4.885 ( 4.637 -3.062 0.000) 5.556 4.928 ( 9.594 11.755 0.000) 15.173 5.073 ( 23.333 -0.870 -0.000) 23.349 5.566 ( 0.069 30.633 0.000) 30.633 5.671 ( 28.265 22.620 0.000) 36.201 6.310 ( 10.045 3.266 0.000) 10.563 6.883 ( 24.109 4.144 0.000) 24.463 7.486 ( 19.671 3.735 0.000) 20.022 7.863 ( 2.437 17.299 0.000) 17.470 8.086 ( 35.882 -2.003 -0.000) 35.938 8.333 ( 9.017 12.292 0.000) 15.245 8.755 ( 11.846 7.789 0.000) 14.177 9.210 ( 1.894 8.640 -0.000) 8.845 9.447 ( 11.239 -11.204 -0.000) 15.870 9.454 ( 10.283 -10.812 0.000) 14.921 10.030 ( 37.160 -3.536 0.000) 37.328 10.135 ( 26.231 -0.649 -0.000) 26.239 10.160 ( 21.214 12.546 0.000) 24.646 10.647 ( -3.985 5.920 0.000) 7.136 11.308 ( -5.883 0.995 0.000) 5.967 11.603 ( 18.391 0.571 -0.000) 18.400 11.806 ( 7.393 14.974 0.000) 16.700 12.492 ( 6.493 -10.927 0.000) 12.711 13.522 ( -14.865 -19.065 0.000) 24.175 14.031 ( -8.160 0.415 0.000) 8.171 14.254 ( -5.241 5.827 0.000) 7.837 14.370 ( 20.258 9.856 0.000) 22.528 14.685 ( -17.989 -0.803 0.000) 18.007 15.455 ( 1.445 -0.115 0.000) 1.450 16.691 ( -11.552 -9.745 0.000) 15.113 16.731 ( -11.912 -8.271 0.000) 14.502 19.852 ( 40.494 16.833 0.000) 43.853 22.382 ( 26.689 20.633 0.000) 33.734 24.134 ( -17.316 -1.688 0.000) 17.398 24.360 ( -19.109 -5.845 0.000) 19.983 ======================= Grid point 372 (67/84) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( 27.552 -1.026 -0.000) 27.571 2.486 ( 14.166 -0.082 0.000) 14.166 2.765 ( 23.446 4.611 -0.000) 23.895 2.821 ( 14.066 0.763 0.000) 14.087 3.655 ( 6.432 -5.281 0.000) 8.323 4.047 ( 7.911 -4.496 0.000) 9.099 4.487 ( -5.249 -10.346 0.000) 11.601 4.776 ( -8.466 -2.577 0.000) 8.850 5.157 ( 11.301 31.716 0.000) 33.670 5.586 ( 2.857 38.270 0.000) 38.376 5.685 ( 27.308 -5.502 0.000) 27.857 6.241 ( 26.612 0.889 0.000) 26.627 6.564 ( 14.540 -2.150 0.000) 14.698 7.307 ( 13.132 12.606 0.000) 18.203 7.866 ( 13.413 0.811 0.000) 13.438 7.990 ( 14.904 6.812 0.000) 16.387 8.378 ( -2.343 10.904 -0.000) 11.153 8.620 ( 14.127 -2.050 0.000) 14.275 9.005 ( 17.802 12.827 -0.000) 21.942 9.182 ( -3.463 10.082 0.000) 10.660 9.708 ( 13.955 -24.653 0.000) 28.329 9.773 ( 17.045 -26.619 0.000) 31.609 10.222 ( -12.344 7.966 0.000) 14.691 10.673 ( 28.600 -4.856 0.000) 29.009 10.888 ( 17.372 5.908 0.000) 18.349 10.916 ( 41.814 11.233 -0.000) 43.297 11.229 ( 3.395 12.760 0.000) 13.204 11.974 ( 16.413 0.646 -0.000) 16.426 11.999 ( 10.136 8.161 0.000) 13.013 12.652 ( 8.741 -7.174 0.000) 11.308 13.226 ( -13.291 -23.355 0.000) 26.872 13.694 ( -22.217 -7.752 0.000) 23.530 14.136 ( -6.081 7.151 0.000) 9.387 14.338 ( -11.457 14.545 0.000) 18.516 14.893 ( 24.899 2.481 0.000) 25.022 15.535 ( 6.467 -0.525 0.000) 6.488 16.439 ( -12.629 -8.277 0.000) 15.100 16.471 ( -13.060 -7.291 0.000) 14.957 20.631 ( 35.289 11.583 0.000) 37.141 22.719 ( 7.029 16.523 0.000) 17.956 23.839 ( -12.300 3.762 0.000) 12.862 23.965 ( -18.755 -3.600 0.000) 19.098 ======================= Grid point 374 (68/84) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.698 ( 7.337 0.353 -0.000) 7.345 2.751 ( 8.389 -9.277 0.000) 12.507 3.204 ( 22.882 8.352 -0.000) 24.358 3.218 ( 18.705 0.751 0.000) 18.720 3.688 ( -0.697 -1.313 0.000) 1.487 4.259 ( 10.381 -8.003 0.000) 13.107 4.343 ( -9.122 -8.009 -0.000) 12.139 4.605 ( -7.036 -0.029 0.000) 7.036 5.359 ( 7.962 39.845 0.000) 40.632 5.593 ( -0.994 43.734 0.000) 43.745 6.226 ( 24.116 -13.092 0.000) 27.441 6.730 ( 19.784 -9.043 0.000) 21.752 6.868 ( 13.654 -4.321 -0.000) 14.322 7.334 ( -7.999 2.604 0.000) 8.412 8.177 ( 17.003 6.366 0.000) 18.155 8.279 ( 5.583 4.128 -0.000) 6.944 8.469 ( 18.176 14.051 0.000) 22.974 8.690 ( -4.602 8.401 0.000) 9.579 9.076 ( -7.454 2.919 0.000) 8.005 9.480 ( 26.479 12.139 0.000) 29.129 9.868 ( -17.674 7.064 0.000) 19.034 10.007 ( 10.553 -33.380 0.000) 35.009 10.083 ( 12.444 -34.732 0.000) 36.894 10.883 ( -10.346 2.036 0.000) 10.544 11.269 ( 28.900 -5.413 0.000) 29.403 11.600 ( 21.939 23.280 -0.000) 31.989 11.659 ( 28.962 16.042 0.000) 33.108 12.188 ( 7.704 -0.847 -0.000) 7.751 12.240 ( 8.855 0.272 0.000) 8.859 12.827 ( 7.409 -6.098 0.000) 9.596 13.006 ( -7.708 -23.337 0.000) 24.577 13.177 ( -26.704 -13.115 0.000) 29.750 14.021 ( -4.562 10.402 0.000) 11.359 14.149 ( -7.379 20.652 0.000) 21.930 15.402 ( 23.158 -0.795 0.000) 23.171 15.710 ( 9.688 -1.619 0.000) 9.823 16.193 ( -10.585 -6.497 0.000) 12.420 16.215 ( -11.086 -5.908 0.000) 12.562 21.310 ( 30.929 8.431 0.000) 32.058 22.699 ( -8.457 13.306 0.000) 15.766 23.608 ( -10.152 6.662 0.000) 12.143 23.619 ( -13.973 0.157 0.000) 13.974 ======================= Grid point 376 (69/84) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.805 ( 3.190 -1.217 -0.000) 3.414 2.831 ( 0.811 -4.617 0.000) 4.688 3.494 ( 8.041 -1.489 -0.000) 8.178 3.556 ( 4.078 -1.997 0.000) 4.540 3.768 ( 14.173 4.885 0.000) 14.992 4.098 ( -14.663 -1.437 0.000) 14.734 4.425 ( 5.531 -6.753 -0.000) 8.729 4.505 ( -3.265 -2.953 0.000) 4.402 5.484 ( 4.464 43.019 0.000) 43.250 5.555 ( -2.624 44.332 0.000) 44.409 6.675 ( 19.574 -12.134 0.000) 23.030 6.975 ( -1.867 -5.122 0.000) 5.451 7.075 ( 5.506 -7.673 -0.000) 9.445 7.121 ( -6.195 -12.669 0.000) 14.103 8.367 ( 6.641 16.107 -0.000) 17.422 8.534 ( -8.937 14.315 -0.000) 16.876 8.544 ( 16.562 2.620 0.000) 16.768 8.859 ( -13.454 1.628 0.000) 13.552 8.935 ( 24.382 9.105 0.000) 26.027 9.430 ( -23.193 8.047 0.000) 24.549 10.005 ( 21.419 2.027 0.000) 21.515 10.174 ( 3.030 -34.111 0.000) 34.245 10.286 ( 8.810 -30.561 0.000) 31.806 10.586 ( -17.658 2.286 0.000) 17.805 11.815 ( 20.787 4.918 0.000) 21.361 11.930 ( 8.156 23.342 0.000) 24.726 12.116 ( 18.441 7.985 0.000) 20.096 12.301 ( 3.211 -6.958 -0.000) 7.663 12.331 ( 0.531 -6.431 0.000) 6.453 12.597 ( -27.291 -8.217 0.000) 28.502 12.925 ( 2.025 -11.659 0.000) 11.834 12.941 ( -0.946 -21.160 -0.000) 21.181 13.973 ( 0.256 16.542 0.000) 16.544 14.026 ( -4.510 20.963 0.000) 21.443 15.778 ( 12.006 -2.321 0.000) 12.229 15.865 ( 3.293 -2.291 -0.000) 4.012 16.034 ( -4.162 -5.373 0.000) 6.796 16.044 ( -4.917 -5.014 0.000) 7.023 21.905 ( 26.761 7.343 0.000) 27.750 22.395 ( -20.234 9.067 0.000) 22.172 23.427 ( -4.189 5.271 0.000) 6.733 23.442 ( -5.144 7.502 0.000) 9.096 ======================= Grid point 394 (70/84) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 24.051 24.051 -0.000) 34.013 1.807 ( 15.152 15.152 0.000) 21.428 1.898 ( 3.809 3.809 0.000) 5.387 2.182 ( 12.305 12.305 0.000) 17.403 3.215 ( 7.131 7.131 0.000) 10.085 4.050 ( 10.559 10.559 0.000) 14.932 4.454 ( -0.684 -0.684 0.000) 0.967 4.668 ( 0.741 0.741 0.000) 1.048 4.696 ( 17.515 17.515 0.000) 24.770 4.821 ( -2.594 -2.594 -0.000) 3.668 5.937 ( 35.792 35.792 -0.000) 50.618 5.974 ( 4.442 4.442 0.000) 6.282 6.291 ( 15.735 15.735 -0.000) 22.252 6.498 ( 10.931 10.931 0.000) 15.459 7.315 ( 11.670 11.670 0.000) 16.504 7.596 ( 22.718 22.718 0.000) 32.129 8.148 ( 7.971 7.971 0.000) 11.273 8.436 ( 12.091 12.091 0.000) 17.099 8.716 ( 35.499 35.499 0.000) 50.203 8.987 ( 0.528 0.528 0.000) 0.747 9.326 ( -10.139 -10.139 0.000) 14.339 9.360 ( 10.204 10.204 0.000) 14.431 9.566 ( 13.979 13.979 0.000) 19.770 9.810 ( 9.668 9.668 0.000) 13.673 9.953 ( 12.874 12.874 0.000) 18.207 10.821 ( -1.191 -1.191 0.000) 1.684 11.342 ( 10.182 10.182 0.000) 14.400 11.397 ( -3.022 -3.022 0.000) 4.273 12.025 ( 12.880 12.880 0.000) 18.215 12.176 ( -6.210 -6.210 0.000) 8.783 13.480 ( -17.951 -17.951 0.000) 25.387 14.050 ( 9.147 9.147 0.000) 12.935 14.319 ( 4.361 4.361 0.000) 6.167 14.392 ( -0.091 -0.091 0.000) 0.129 14.886 ( -11.039 -11.039 0.000) 15.612 15.449 ( -0.374 -0.374 0.000) 0.529 16.681 ( -11.161 -11.161 0.000) 15.784 16.750 ( -10.781 -10.781 0.000) 15.246 19.601 ( 33.472 33.472 0.000) 47.336 22.314 ( 34.058 34.058 0.000) 48.166 24.321 ( -12.400 -12.400 0.000) 17.536 24.504 ( -13.731 -13.731 0.000) 19.419 ======================= Grid point 396 (71/84) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( 14.405 9.612 -0.000) 17.318 2.191 ( 19.964 10.410 0.000) 22.515 2.380 ( 28.172 5.218 0.000) 28.651 2.455 ( 14.855 4.220 0.000) 15.443 3.356 ( 7.148 -2.468 0.000) 7.562 4.167 ( 1.279 17.246 -0.000) 17.293 4.461 ( -0.430 0.512 0.000) 0.669 4.735 ( -0.423 -8.686 0.000) 8.696 4.913 ( 21.583 -5.836 0.000) 22.358 5.124 ( 17.920 3.843 0.000) 18.327 6.043 ( 6.347 11.995 0.000) 13.571 6.413 ( 12.674 40.063 -0.000) 42.020 6.558 ( 8.989 20.156 0.000) 22.069 6.982 ( 31.845 6.012 0.000) 32.407 7.619 ( 17.380 8.639 0.000) 19.409 8.112 ( 23.678 6.480 0.000) 24.549 8.170 ( -5.703 10.458 -0.000) 11.912 8.593 ( 4.855 7.050 0.000) 8.560 9.071 ( 6.416 -11.343 0.000) 13.032 9.135 ( 2.373 7.409 0.000) 7.780 9.238 ( 8.669 18.588 0.000) 20.510 9.701 ( -0.346 25.086 0.000) 25.088 10.005 ( 37.128 -0.009 0.000) 37.128 10.156 ( 32.332 4.675 0.000) 32.668 10.377 ( 25.387 9.074 0.000) 26.960 10.721 ( -6.152 0.098 0.000) 6.152 11.344 ( -0.724 1.932 0.000) 2.063 11.642 ( 17.424 4.077 0.000) 17.894 12.034 ( -2.160 -0.249 0.000) 2.174 12.372 ( 14.736 6.546 0.000) 16.124 13.095 ( -19.164 -21.700 0.000) 28.951 13.907 ( -17.804 -12.516 0.000) 21.763 14.355 ( -3.231 3.100 0.000) 4.477 14.587 ( 17.319 10.744 0.000) 20.381 14.715 ( -5.769 3.656 0.000) 6.830 15.459 ( 1.655 0.634 0.000) 1.772 16.452 ( -11.106 -12.455 0.000) 16.688 16.516 ( -11.802 -11.923 0.000) 16.776 20.291 ( 32.798 24.255 0.000) 40.792 22.884 ( 20.404 25.367 0.000) 32.555 24.109 ( -8.331 -0.388 0.000) 8.340 24.192 ( -16.055 -10.051 0.000) 18.941 ======================= Grid point 398 (72/84) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( 15.045 -2.272 -0.000) 15.215 2.524 ( 11.604 3.659 0.000) 12.167 2.827 ( 20.422 1.038 -0.000) 20.449 2.921 ( 23.991 9.445 0.000) 25.783 3.518 ( 8.291 -7.237 0.000) 11.005 4.188 ( 2.024 15.473 -0.000) 15.605 4.413 ( -3.716 2.202 0.000) 4.319 4.718 ( -2.661 -2.417 0.000) 3.595 5.425 ( 25.953 -3.363 0.000) 26.170 5.488 ( 18.662 -11.024 0.000) 21.675 6.271 ( 14.372 16.076 0.000) 21.564 6.623 ( 8.985 31.636 -0.000) 32.887 6.679 ( 3.437 20.237 0.000) 20.527 7.543 ( 15.143 8.806 0.000) 17.517 7.899 ( 3.389 2.549 0.000) 4.240 8.100 ( 11.592 4.144 0.000) 12.311 8.497 ( 13.453 -8.144 -0.000) 15.726 8.691 ( 6.013 15.069 0.000) 16.224 9.201 ( 5.550 -18.560 0.000) 19.372 9.223 ( 7.344 -18.452 -0.000) 19.860 9.490 ( 15.054 30.757 0.000) 34.243 9.620 ( -6.558 27.425 0.000) 28.198 10.403 ( -14.596 8.028 0.000) 16.658 10.543 ( 25.435 -6.390 0.000) 26.225 10.938 ( 11.391 2.324 0.000) 11.626 11.107 ( 44.070 7.606 0.000) 44.722 11.474 ( 17.287 6.818 0.000) 18.583 12.028 ( 19.551 5.144 0.000) 20.216 12.060 ( 5.792 -3.753 0.000) 6.902 12.635 ( 9.816 6.955 0.000) 12.030 12.708 ( -17.946 -25.225 0.000) 30.957 13.453 ( -24.936 -15.253 0.000) 29.231 14.280 ( -3.267 6.088 0.000) 6.909 14.618 ( -4.281 11.884 0.000) 12.631 14.968 ( 19.727 4.641 0.000) 20.266 15.528 ( 5.230 0.041 0.000) 5.231 16.226 ( -10.734 -11.526 0.000) 15.750 16.272 ( -11.675 -11.387 0.000) 16.309 20.936 ( 29.880 16.915 0.000) 34.336 23.129 ( 2.786 20.324 0.000) 20.514 23.875 ( -13.575 -4.085 0.000) 14.176 23.957 ( -6.993 7.550 0.000) 10.291 ======================= Grid point 400 (73/84) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( 9.259 -5.747 -0.000) 10.898 2.695 ( 5.476 -0.513 0.000) 5.500 3.213 ( 15.649 -1.615 -0.000) 15.732 3.335 ( 14.722 3.360 0.000) 15.101 3.696 ( 9.997 1.711 0.000) 10.142 4.268 ( 5.566 8.829 -0.000) 10.437 4.320 ( -5.440 4.813 0.000) 7.264 4.625 ( -5.624 1.724 0.000) 5.882 5.914 ( 22.625 -15.830 0.000) 27.614 5.920 ( 21.234 5.607 0.000) 21.961 6.519 ( 5.921 39.894 -0.000) 40.331 6.748 ( 5.518 -4.007 -0.000) 6.820 6.792 ( 7.259 21.529 0.000) 22.720 7.377 ( -19.722 1.932 0.000) 19.817 8.168 ( 15.297 -4.188 0.000) 15.860 8.452 ( 19.408 6.796 -0.000) 20.563 8.660 ( 2.238 -11.756 -0.000) 11.967 8.886 ( 12.750 22.560 0.000) 25.913 9.293 ( 3.156 -24.920 0.000) 25.119 9.370 ( 5.910 -27.806 -0.000) 28.427 9.454 ( -9.057 25.132 0.000) 26.714 9.876 ( 21.987 25.156 0.000) 33.410 10.048 ( -19.113 8.972 0.000) 21.114 10.959 ( -5.761 5.370 -0.000) 7.875 11.091 ( 27.540 -9.773 0.000) 29.223 11.724 ( 15.297 -8.487 0.000) 17.494 11.911 ( 19.972 3.910 -0.000) 20.351 12.296 ( -7.162 -4.443 0.000) 8.428 12.339 ( 19.663 13.652 -0.000) 23.937 12.489 ( 8.312 -11.622 0.000) 14.289 12.743 ( 0.508 -1.504 -0.000) 1.587 12.923 ( -25.046 -13.590 0.000) 28.495 14.251 ( 0.901 11.131 0.000) 11.167 14.526 ( -4.732 15.860 0.000) 16.551 15.384 ( 19.734 -0.769 0.000) 19.749 15.669 ( 7.919 -2.128 0.000) 8.200 16.023 ( -8.566 -9.371 0.000) 12.696 16.050 ( -9.406 -9.668 0.000) 13.489 21.525 ( 27.590 11.499 0.000) 29.891 22.988 ( -15.275 10.934 0.000) 18.785 23.681 ( -5.305 8.107 0.000) 9.688 23.810 ( -7.183 12.666 0.000) 14.561 ======================= Grid point 402 (74/84) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.720 ( 4.127 -4.832 0.000) 6.354 2.756 ( 0.559 -2.846 0.000) 2.901 3.441 ( 6.514 -3.817 -0.000) 7.549 3.491 ( 1.646 -4.276 0.000) 4.582 3.948 ( 12.958 10.776 0.000) 16.853 4.176 ( -8.904 8.439 0.000) 12.268 4.393 ( 5.996 3.253 0.000) 6.822 4.509 ( -5.498 2.184 0.000) 5.916 6.278 ( 13.589 21.325 0.000) 25.287 6.401 ( 23.162 -11.673 0.000) 25.937 6.492 ( -5.146 36.874 -0.000) 37.231 6.880 ( -8.481 -2.917 -0.000) 8.969 6.887 ( 5.075 -4.726 0.000) 6.934 6.941 ( -12.737 5.115 0.000) 13.725 8.421 ( 10.383 -5.283 0.000) 11.650 8.604 ( -6.774 -7.695 -0.000) 10.251 8.867 ( 19.316 13.024 0.000) 23.296 9.177 ( 14.534 10.446 0.000) 17.898 9.200 ( -12.719 21.929 0.000) 25.351 9.361 ( -1.364 -31.269 -0.000) 31.299 9.462 ( 3.714 -22.762 0.000) 23.063 9.655 ( -17.210 11.352 0.000) 20.617 10.345 ( 22.220 17.058 0.000) 28.013 10.741 ( -15.361 10.675 0.000) 18.706 11.659 ( 26.852 -14.212 0.000) 30.381 11.928 ( 8.614 -15.643 0.000) 17.858 12.048 ( -10.971 -20.662 0.000) 23.394 12.215 ( -5.499 -1.831 0.000) 5.796 12.374 ( -5.011 -10.553 -0.000) 11.682 12.550 ( -5.589 10.449 -0.000) 11.849 12.764 ( 5.575 2.486 -0.000) 6.104 12.780 ( 5.149 9.713 0.000) 10.993 14.314 ( 4.721 15.697 0.000) 16.391 14.422 ( -5.346 17.135 0.000) 17.950 15.716 ( 11.118 -3.505 0.000) 11.657 15.801 ( 3.141 -3.882 0.000) 4.994 15.892 ( -3.800 -7.823 0.000) 8.697 15.905 ( -4.391 -8.144 0.000) 9.252 22.074 ( 25.782 7.985 0.000) 26.990 22.580 ( -22.988 6.895 0.000) 24.000 23.629 ( -0.022 14.804 0.000) 14.804 23.680 ( -4.847 15.380 0.000) 16.126 ======================= Grid point 422 (75/84) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 7.632 7.632 0.000) 10.793 2.479 ( 15.537 15.537 -0.000) 21.973 2.530 ( 4.761 4.761 0.000) 6.733 2.725 ( 22.739 22.739 0.000) 32.158 3.323 ( 0.095 0.095 0.000) 0.135 4.534 ( 12.319 12.319 -0.000) 17.422 4.556 ( 5.949 5.949 0.000) 8.412 4.597 ( -2.683 -2.683 0.000) 3.795 4.874 ( 7.647 7.647 0.000) 10.815 5.177 ( 1.481 1.481 0.000) 2.094 6.214 ( 7.728 7.728 0.000) 10.929 6.907 ( 12.248 12.248 -0.000) 17.322 6.998 ( 11.825 11.825 0.000) 16.723 7.275 ( 25.650 25.650 0.000) 36.274 7.837 ( 12.597 12.597 0.000) 17.815 8.248 ( -5.481 -5.481 0.000) 7.751 8.318 ( 9.716 9.716 -0.000) 13.740 8.585 ( -2.510 -2.510 0.000) 3.550 8.893 ( -5.448 -5.448 0.000) 7.704 9.112 ( 6.118 6.118 0.000) 8.652 9.939 ( 7.980 7.980 0.000) 11.285 10.235 ( 37.187 37.187 0.000) 52.590 10.243 ( 18.554 18.554 0.000) 26.239 10.387 ( 24.177 24.177 0.000) 34.191 10.574 ( 8.316 8.316 0.000) 11.760 10.695 ( 6.427 6.427 0.000) 9.089 11.361 ( 0.224 0.224 0.000) 0.316 11.790 ( 9.943 9.943 0.000) 14.061 11.918 ( -5.227 -5.227 0.000) 7.392 12.631 ( 12.695 12.695 0.000) 17.953 12.663 ( -19.306 -19.306 0.000) 27.302 13.554 ( -20.763 -20.763 0.000) 29.364 14.380 ( -0.092 -0.092 0.000) 0.130 14.769 ( 4.674 4.674 0.000) 6.611 14.836 ( 9.827 9.827 0.000) 13.897 15.485 ( 1.921 1.921 0.000) 2.717 16.205 ( -11.331 -11.331 0.000) 16.025 16.264 ( -12.186 -12.186 -0.000) 17.233 20.800 ( 24.547 24.547 0.000) 34.714 23.324 ( 14.932 14.932 0.000) 21.117 23.976 ( -9.400 -9.400 0.000) 13.293 24.119 ( 1.086 1.086 0.000) 1.536 ======================= Grid point 424 (76/84) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( 10.392 3.813 0.000) 11.070 2.605 ( 4.438 2.992 0.000) 5.353 2.845 ( 16.952 2.352 -0.000) 17.114 3.154 ( 14.774 9.639 0.000) 17.641 3.419 ( 12.096 0.817 0.000) 12.124 4.521 ( -2.168 6.132 0.000) 6.504 4.591 ( -1.282 22.163 0.000) 22.200 4.712 ( 3.221 3.222 0.000) 4.556 5.263 ( 9.922 -9.946 0.000) 14.049 5.276 ( 25.096 -8.248 -0.000) 26.416 6.400 ( 10.125 3.306 0.000) 10.651 7.101 ( 7.402 12.387 -0.000) 14.430 7.171 ( 7.131 16.281 0.000) 17.774 7.707 ( 11.212 10.199 0.000) 15.157 7.940 ( -12.722 -0.720 0.000) 12.742 8.171 ( 14.012 2.329 0.000) 14.204 8.397 ( -1.795 0.141 0.000) 1.800 8.625 ( 4.666 -12.777 -0.000) 13.602 8.853 ( 0.431 -15.295 -0.000) 15.301 9.324 ( 13.575 22.492 0.000) 26.271 10.057 ( 7.977 7.504 0.000) 10.952 10.264 ( -10.809 21.747 0.000) 24.285 10.543 ( -3.087 12.939 0.000) 13.302 10.689 ( 20.186 33.210 0.000) 38.863 11.095 ( 9.279 15.090 0.000) 17.714 11.244 ( 31.863 6.679 0.000) 32.556 11.482 ( 15.375 -3.754 -0.000) 15.827 11.970 ( 16.673 -1.895 0.000) 16.781 12.004 ( 6.758 -16.194 0.000) 17.548 12.401 ( 0.275 3.717 0.000) 3.727 12.804 ( 3.256 6.349 0.000) 7.135 13.085 ( -24.119 -20.047 0.000) 31.363 14.387 ( 1.686 4.815 0.000) 5.102 14.817 ( 0.591 7.510 0.000) 7.534 15.078 ( 13.257 5.981 0.000) 14.543 15.540 ( 3.576 1.171 0.000) 3.763 15.992 ( -9.270 -10.824 0.000) 14.251 16.027 ( -10.582 -11.867 -0.000) 15.900 21.290 ( 23.055 16.971 0.000) 28.628 23.375 ( -9.963 -0.128 0.000) 9.963 23.911 ( 3.030 10.087 0.000) 10.532 24.133 ( -0.230 8.924 0.000) 8.927 ======================= Grid point 426 (77/84) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.539 ( 8.101 1.359 0.000) 8.214 2.688 ( 3.168 -0.014 0.000) 3.168 3.151 ( 12.160 -4.084 -0.000) 12.828 3.320 ( 4.605 -4.385 -0.000) 6.359 3.784 ( 18.971 7.254 0.000) 20.310 4.470 ( -3.534 6.938 0.000) 7.786 4.570 ( -0.343 18.653 0.000) 18.656 4.685 ( -3.776 5.619 0.000) 6.769 5.617 ( 22.850 -12.305 0.000) 25.953 5.788 ( 23.581 -11.556 0.000) 26.261 6.586 ( 6.042 -5.134 0.000) 7.929 7.233 ( 6.100 19.484 -0.000) 20.416 7.242 ( -6.670 8.539 0.000) 10.835 7.493 ( -12.070 13.693 0.000) 18.254 8.003 ( 7.553 -12.372 0.000) 14.495 8.313 ( -5.058 -16.365 0.000) 17.129 8.471 ( 12.338 -7.092 0.000) 14.231 8.765 ( 10.451 -8.294 -0.000) 13.342 8.845 ( -2.049 -15.613 0.000) 15.747 9.641 ( 16.372 31.317 0.000) 35.338 9.945 ( -18.851 8.427 0.000) 20.649 10.291 ( 14.526 4.067 0.000) 15.084 10.441 ( -7.336 33.728 0.000) 34.517 11.096 ( -4.928 8.078 -0.000) 9.462 11.128 ( 21.981 23.375 0.000) 32.087 11.505 ( 3.259 -8.889 0.000) 9.468 11.714 ( 3.049 -23.882 -0.000) 24.076 12.001 ( 1.033 -1.753 0.000) 2.035 12.546 ( -20.411 -12.119 -0.000) 23.737 12.551 ( 22.352 4.020 0.000) 22.710 12.787 ( 1.321 6.717 -0.000) 6.845 12.790 ( 19.316 12.441 0.000) 22.976 14.467 ( 5.865 9.878 0.000) 11.488 14.799 ( -2.283 10.668 0.000) 10.909 15.375 ( 14.921 -0.065 0.000) 14.921 15.630 ( 4.767 -1.610 0.000) 5.032 15.829 ( -6.296 -9.140 0.000) 11.099 15.838 ( -7.541 -10.478 -0.000) 12.909 21.754 ( 22.195 10.355 0.000) 24.492 23.058 ( -18.593 -3.019 0.000) 18.836 23.978 ( 2.165 18.373 0.000) 18.500 24.102 ( -2.607 14.836 0.000) 15.063 ======================= Grid point 428 (78/84) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.668 ( 4.439 0.160 0.000) 4.442 2.719 ( -0.403 -0.375 0.000) 0.550 3.331 ( 5.332 -6.877 0.000) 8.701 3.376 ( 0.639 -6.928 0.000) 6.957 4.125 ( 13.830 5.845 0.000) 15.015 4.351 ( -8.269 5.383 0.000) 9.867 4.579 ( 1.100 14.450 0.000) 14.492 4.615 ( -2.567 10.094 0.000) 10.415 6.126 ( 23.691 -13.856 0.000) 27.445 6.205 ( 15.195 -14.923 -0.000) 21.297 6.596 ( -3.433 -6.175 0.000) 7.065 6.823 ( -24.653 -1.955 -0.000) 24.730 7.368 ( 6.405 27.979 0.000) 28.703 7.447 ( -0.751 28.990 0.000) 28.999 8.123 ( 4.578 -28.397 0.000) 28.764 8.213 ( -4.517 -29.968 0.000) 30.307 8.647 ( 6.245 -16.278 0.000) 17.435 8.766 ( -5.255 -15.195 -0.000) 16.078 9.090 ( 19.800 1.990 0.000) 19.900 9.523 ( -21.471 4.359 0.000) 21.909 9.967 ( 14.871 35.369 0.000) 38.368 10.243 ( -11.730 37.123 -0.000) 38.932 10.624 ( 16.613 1.729 0.000) 16.703 10.924 ( -11.769 2.486 0.000) 12.029 11.516 ( 9.147 7.635 0.000) 11.914 11.631 ( 16.688 -8.879 0.000) 18.903 11.649 ( -6.278 -11.765 -0.000) 13.335 12.053 ( -18.537 -6.159 0.000) 19.534 12.182 ( 8.644 -8.591 -0.000) 12.187 12.461 ( -13.906 -9.131 0.000) 16.636 13.096 ( 11.642 19.280 0.000) 22.522 13.125 ( 8.552 19.031 0.000) 20.864 14.603 ( 6.734 12.281 0.000) 14.006 14.725 ( -4.856 12.297 0.000) 13.221 15.640 ( 9.436 -3.876 0.000) 10.201 15.697 ( 0.903 -6.762 0.000) 6.822 15.726 ( -3.167 -8.763 -0.000) 9.317 15.745 ( -2.209 -5.496 0.000) 5.923 22.206 ( 21.808 4.711 0.000) 22.311 22.648 ( -20.965 0.068 0.000) 20.965 24.005 ( 1.109 20.050 0.000) 20.080 24.043 ( -2.657 18.686 0.000) 18.874 ======================= Grid point 450 (79/84) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.470 ( 7.629 7.629 0.000) 10.789 2.642 ( 1.698 1.698 0.000) 2.401 2.942 ( 6.199 6.199 -0.000) 8.766 3.204 ( -0.816 -0.816 0.000) 1.155 3.642 ( 16.303 16.303 0.000) 23.056 4.576 ( -0.785 -0.785 0.000) 1.110 4.872 ( 8.201 8.201 0.000) 11.599 5.012 ( 10.433 10.433 0.000) 14.754 5.141 ( 1.782 1.782 0.000) 2.520 5.171 ( 6.030 6.030 -0.000) 8.527 6.469 ( 3.316 3.316 0.000) 4.689 7.205 ( 1.146 1.146 -0.000) 1.621 7.302 ( 0.304 0.304 0.000) 0.431 7.771 ( -15.412 -15.412 0.000) 21.796 7.953 ( 9.435 9.435 -0.000) 13.343 8.197 ( 2.288 2.288 0.000) 3.236 8.445 ( -1.181 -1.181 0.000) 1.671 8.557 ( 6.046 6.046 -0.000) 8.550 8.577 ( -8.209 -8.209 0.000) 11.610 9.819 ( 23.421 23.421 0.000) 33.122 10.039 ( -0.666 -0.666 0.000) 0.943 10.259 ( -10.129 -10.129 0.000) 14.325 10.911 ( 7.677 7.677 0.000) 10.857 11.190 ( 3.991 3.991 0.000) 5.645 11.265 ( -2.953 -2.953 -0.000) 4.176 11.582 ( -12.765 -12.765 0.000) 18.052 11.708 ( 32.918 32.918 0.000) 46.553 11.791 ( 28.812 28.812 0.000) 40.746 12.097 ( 20.854 20.854 0.000) 29.491 12.637 ( 16.321 16.321 0.000) 23.081 12.650 ( -21.423 -21.423 0.000) 30.296 12.840 ( -2.577 -2.577 0.000) 3.644 14.503 ( 6.748 6.748 0.000) 9.543 14.931 ( 3.677 3.677 0.000) 5.200 15.213 ( 7.322 7.322 0.000) 10.355 15.572 ( 1.826 1.826 0.000) 2.583 15.791 ( -8.507 -8.507 0.000) 12.031 15.801 ( -9.764 -9.764 -0.000) 13.808 21.627 ( 15.914 15.914 0.000) 22.506 23.216 ( -12.138 -12.138 0.000) 17.165 24.166 ( 11.359 11.359 0.000) 16.064 24.296 ( 6.303 6.303 0.000) 8.914 ======================= Grid point 452 (80/84) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( 6.424 5.987 0.000) 8.781 2.695 ( 3.073 0.658 -0.000) 3.143 3.069 ( 5.733 -3.240 0.000) 6.585 3.203 ( 0.647 -6.026 0.000) 6.060 3.969 ( 14.479 9.901 0.000) 17.540 4.511 ( -5.021 -1.854 0.000) 5.352 4.913 ( -0.749 14.711 0.000) 14.730 4.977 ( -3.780 19.883 0.000) 20.239 5.423 ( 20.766 -6.304 0.000) 21.702 5.547 ( 19.822 -11.034 -0.000) 22.686 6.518 ( 0.962 -1.545 0.000) 1.820 7.208 ( -13.957 -7.957 -0.000) 16.066 7.241 ( 3.299 -14.110 0.000) 14.490 7.458 ( -8.427 -19.263 0.000) 21.026 8.000 ( -2.737 13.672 -0.000) 13.943 8.230 ( -12.709 6.517 -0.000) 14.283 8.321 ( 7.931 -4.777 0.000) 9.259 8.580 ( 1.328 -11.118 0.000) 11.197 8.784 ( 14.774 5.505 0.000) 15.766 9.967 ( -17.741 -3.264 0.000) 18.039 10.091 ( 7.927 -4.132 0.000) 8.939 10.290 ( 19.870 19.572 0.000) 27.890 10.793 ( -12.076 -7.752 0.000) 14.350 11.210 ( -10.689 -8.714 0.000) 13.791 11.221 ( 1.485 -9.606 -0.000) 9.720 11.466 ( 7.857 11.915 0.000) 14.272 12.061 ( 10.976 44.999 -0.000) 46.319 12.108 ( -11.104 -6.332 0.000) 12.783 12.373 ( 3.021 19.020 0.000) 19.258 12.548 ( -4.319 0.831 0.000) 4.398 12.972 ( 28.621 9.575 0.000) 30.180 13.098 ( 25.860 14.815 0.000) 29.803 14.660 ( 8.155 8.922 0.000) 12.087 14.968 ( -0.060 5.931 0.000) 5.931 15.385 ( 9.224 1.187 0.000) 9.300 15.600 ( -0.621 -1.767 0.000) 1.873 15.636 ( -6.177 -8.930 -0.000) 10.858 15.658 ( -3.020 -6.996 0.000) 7.620 21.951 ( 15.692 8.975 0.000) 18.078 22.931 ( -15.107 -8.400 0.000) 17.285 24.332 ( 4.828 14.554 0.000) 15.334 24.382 ( 2.157 11.558 0.000) 11.758 ======================= Grid point 454 (81/84) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.720 ( 2.993 4.410 0.000) 5.330 2.742 ( 0.891 2.255 -0.000) 2.425 3.168 ( 3.649 -8.450 0.000) 9.204 3.211 ( -0.494 -8.891 0.000) 8.905 4.220 ( 9.857 3.984 0.000) 10.632 4.387 ( -6.858 -0.207 0.000) 6.861 4.904 ( 0.073 15.763 0.000) 15.763 4.921 ( -1.669 17.239 0.000) 17.320 5.840 ( 15.668 -13.236 0.000) 20.510 5.881 ( 10.585 -15.250 -0.000) 18.563 6.527 ( 2.651 -0.857 0.000) 2.787 6.787 ( -21.185 -2.056 0.000) 21.285 7.337 ( 5.072 -30.292 0.000) 30.714 7.406 ( -1.282 -35.083 0.000) 35.106 7.943 ( -0.942 18.577 -0.000) 18.601 8.011 ( -7.683 13.890 0.000) 15.873 8.468 ( 6.080 -4.739 0.000) 7.709 8.563 ( -2.902 -7.075 0.000) 7.647 9.139 ( 19.344 2.737 0.000) 19.536 9.560 ( -20.938 0.246 0.000) 20.940 10.305 ( 11.938 -12.412 0.000) 17.221 10.549 ( -11.570 -14.262 -0.000) 18.366 10.660 ( 15.967 17.934 0.000) 24.012 10.954 ( -13.140 8.214 0.000) 15.497 11.304 ( 7.436 -13.374 0.000) 15.302 11.511 ( -9.039 -6.507 0.000) 11.138 11.988 ( 8.346 -7.670 -0.000) 11.335 12.245 ( -1.216 8.021 0.000) 8.113 12.306 ( -6.044 31.330 0.000) 31.908 12.399 ( -2.833 38.422 0.000) 38.527 13.464 ( 13.664 16.173 0.000) 21.172 13.498 ( 10.021 16.701 0.000) 19.477 14.819 ( 6.871 8.743 0.000) 11.119 14.929 ( -3.692 7.674 0.000) 8.516 15.540 ( 0.270 -7.002 -0.000) 7.007 15.547 ( -2.001 -7.154 0.000) 7.429 15.576 ( 4.844 -4.475 -0.000) 6.595 15.651 ( -0.895 -4.145 0.000) 4.240 22.277 ( 16.026 2.474 0.000) 16.216 22.608 ( -16.063 -3.386 0.000) 16.416 24.387 ( 1.151 15.895 0.000) 15.937 24.398 ( -0.106 14.909 0.000) 14.909 ======================= Grid point 478 (82/84) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.722 ( 2.329 2.329 0.000) 3.294 2.751 ( 5.786 5.786 -0.000) 8.183 3.028 ( -0.881 -0.881 0.000) 1.246 3.093 ( -4.412 -4.412 0.000) 6.240 4.160 ( 8.127 8.127 0.000) 11.493 4.449 ( -3.486 -3.486 0.000) 4.929 5.164 ( 5.615 5.615 0.000) 7.940 5.343 ( 2.101 2.101 -0.000) 2.972 5.367 ( 6.667 6.667 0.000) 9.428 5.410 ( 7.777 7.777 0.000) 10.999 6.506 ( -0.001 -0.001 0.000) 0.001 6.923 ( -13.586 -13.586 -0.000) 19.213 6.951 ( -14.766 -14.766 0.000) 20.883 7.092 ( -15.457 -15.457 0.000) 21.860 8.254 ( 1.744 1.744 -0.000) 2.467 8.257 ( 6.064 6.064 -0.000) 8.575 8.366 ( -1.805 -1.805 0.000) 2.553 8.399 ( 0.013 0.013 0.000) 0.019 8.946 ( 10.269 10.269 0.000) 14.523 9.829 ( -10.537 -10.537 0.000) 14.902 9.978 ( -1.869 -1.869 0.000) 2.643 10.461 ( -17.321 -17.321 0.000) 24.495 10.723 ( 18.345 18.345 0.000) 25.943 11.053 ( -5.643 -5.643 0.000) 7.980 11.057 ( -5.946 -5.946 -0.000) 8.410 11.681 ( 7.446 7.446 0.000) 10.530 11.789 ( -16.123 -16.123 0.000) 22.801 12.288 ( -8.303 -8.303 0.000) 11.743 13.023 ( 25.945 25.945 0.000) 36.692 13.138 ( 23.731 23.731 -0.000) 33.561 13.167 ( 24.051 24.051 0.000) 34.013 13.420 ( 19.032 19.032 0.000) 26.915 14.831 ( 7.546 7.546 0.000) 10.672 15.047 ( 1.813 1.813 0.000) 2.565 15.428 ( 3.055 3.055 0.000) 4.320 15.481 ( -5.857 -5.857 -0.000) 8.283 15.503 ( -5.739 -5.739 0.000) 8.116 15.597 ( -0.943 -0.943 0.000) 1.333 22.132 ( 8.858 8.858 0.000) 12.526 22.737 ( -10.109 -10.109 0.000) 14.297 24.553 ( 6.992 6.992 0.000) 9.888 24.561 ( 5.906 5.906 0.000) 8.352 ======================= Grid point 480 (83/84) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.788 ( 3.484 1.645 0.000) 3.853 2.826 ( 0.788 5.260 -0.000) 5.319 3.019 ( -0.232 -5.122 0.000) 5.127 3.028 ( -1.678 -8.353 -0.000) 8.520 4.294 ( 4.949 3.077 0.000) 5.828 4.377 ( -3.546 -0.560 0.000) 3.590 5.197 ( 0.777 11.232 0.000) 11.259 5.238 ( -3.552 12.356 -0.000) 12.856 5.617 ( 7.711 -9.323 0.000) 12.099 5.622 ( 7.492 -6.797 0.000) 10.116 6.534 ( 3.927 0.892 0.000) 4.027 6.692 ( -10.340 -12.098 0.000) 15.914 6.742 ( -3.354 -24.177 0.000) 24.408 6.809 ( -10.235 -16.887 0.000) 19.747 8.228 ( -0.125 8.908 -0.000) 8.909 8.261 ( -3.513 8.060 -0.000) 8.792 8.408 ( 4.851 -0.808 0.000) 4.917 8.455 ( 0.420 -2.963 0.000) 2.992 9.207 ( 14.993 4.038 0.000) 15.527 9.540 ( -16.406 -2.400 0.000) 16.581 10.023 ( 5.427 -11.107 0.000) 12.362 10.181 ( -10.064 -16.783 0.000) 19.570 10.925 ( 0.881 2.479 0.000) 2.631 10.961 ( -3.250 -5.354 0.000) 6.263 11.122 ( 13.536 -0.085 -0.000) 13.537 11.431 ( -16.040 -2.999 0.000) 16.318 11.875 ( 9.425 -2.129 0.000) 9.663 12.083 ( -10.553 -7.554 0.000) 12.978 13.274 ( 3.744 42.360 0.000) 42.525 13.283 ( 3.769 39.905 0.000) 40.083 13.754 ( 16.316 11.900 0.000) 20.194 13.800 ( 11.197 12.572 0.000) 16.835 14.965 ( 5.383 5.516 0.000) 7.707 15.044 ( -2.097 3.553 0.000) 4.126 15.400 ( -1.742 -5.935 -0.000) 6.185 15.412 ( -2.764 -5.898 0.000) 6.513 15.507 ( 4.003 -2.496 0.000) 4.717 15.571 ( -1.983 -3.585 0.000) 4.097 22.321 ( 9.570 2.079 0.000) 9.793 22.525 ( -10.245 -4.327 0.000) 11.122 24.635 ( 1.617 8.035 0.000) 8.196 24.636 ( 1.620 8.309 0.000) 8.465 ======================= Grid point 506 (84/84) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.810 ( 1.414 1.414 0.000) 1.999 2.875 ( -4.510 -4.510 0.000) 6.378 2.924 ( 2.317 2.317 -0.000) 3.277 2.963 ( -1.337 -1.337 -0.000) 1.890 4.341 ( 1.568 1.568 0.000) 2.217 4.364 ( -0.788 -0.788 0.000) 1.115 5.323 ( 2.068 2.068 0.000) 2.925 5.354 ( -0.733 -0.733 -0.000) 1.037 5.558 ( 2.563 2.563 -0.000) 3.624 5.580 ( 0.795 0.795 0.000) 1.125 6.383 ( -8.849 -8.849 -0.000) 12.514 6.387 ( -9.161 -9.161 0.000) 12.956 6.577 ( 2.639 2.639 0.000) 3.732 6.658 ( -4.982 -4.982 0.000) 7.046 8.304 ( 0.560 0.560 0.000) 0.793 8.316 ( -0.622 -0.622 -0.000) 0.879 8.447 ( 2.709 2.709 0.000) 3.832 8.460 ( 1.461 1.461 -0.000) 2.066 9.313 ( 6.330 6.330 0.000) 8.953 9.451 ( -6.189 -6.189 0.000) 8.753 9.884 ( -2.446 -2.446 0.000) 3.459 9.928 ( -7.151 -7.151 0.000) 10.113 10.869 ( -2.398 -2.398 0.000) 3.392 10.870 ( -2.502 -2.502 -0.000) 3.539 11.221 ( 5.424 5.424 -0.000) 7.670 11.333 ( -5.709 -5.709 0.000) 8.074 11.891 ( 2.580 2.580 0.000) 3.649 11.961 ( -4.371 -4.371 0.000) 6.182 13.836 ( 11.524 11.524 0.000) 16.297 13.856 ( 9.769 9.769 -0.000) 13.815 13.984 ( 12.147 12.147 0.000) 17.179 14.024 ( 8.508 8.508 0.000) 12.032 15.049 ( 2.728 2.728 0.000) 3.859 15.079 ( -0.056 -0.056 0.000) 0.080 15.310 ( -2.373 -2.373 -0.000) 3.355 15.316 ( -2.904 -2.904 0.000) 4.107 15.480 ( 0.039 0.039 -0.000) 0.055 15.508 ( -2.434 -2.434 0.000) 3.442 22.370 ( 2.835 2.835 0.000) 4.009 22.439 ( -3.872 -3.872 0.000) 5.476 24.738 ( 2.327 2.327 0.000) 3.291 24.740 ( 2.195 2.195 0.000) 3.104 =================== 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 3/28392 10.0 1292.565 1292.565 595.820 0.000 0.000 0.000 3/28392 20.0 430.702 430.702 202.853 0.000 0.000 0.000 3/28392 30.0 157.315 157.315 80.205 0.000 0.000 0.000 3/28392 40.0 80.358 80.358 43.082 0.000 0.000 0.000 3/28392 50.0 50.722 50.722 27.802 0.000 0.000 0.000 3/28392 60.0 36.272 36.272 20.046 0.000 0.000 0.000 3/28392 70.0 28.095 28.095 15.531 0.000 0.000 0.000 3/28392 80.0 22.976 22.976 12.636 0.000 0.000 0.000 3/28392 90.0 19.525 19.525 10.645 0.000 0.000 0.000 3/28392 100.0 17.060 17.060 9.199 0.000 0.000 0.000 3/28392 110.0 15.216 15.216 8.106 0.000 0.000 0.000 3/28392 120.0 13.784 13.784 7.251 0.000 0.000 0.000 3/28392 130.0 12.636 12.636 6.565 0.000 0.000 0.000 3/28392 140.0 11.693 11.693 6.002 0.000 0.000 0.000 3/28392 150.0 10.900 10.900 5.532 0.000 0.000 0.000 3/28392 160.0 10.223 10.223 5.133 0.000 0.000 0.000 3/28392 170.0 9.635 9.635 4.790 0.000 0.000 0.000 3/28392 180.0 9.119 9.119 4.493 0.000 0.000 0.000 3/28392 190.0 8.662 8.662 4.232 0.000 0.000 0.000 3/28392 200.0 8.252 8.252 4.001 0.000 0.000 0.000 3/28392 210.0 7.883 7.883 3.795 0.000 0.000 0.000 3/28392 220.0 7.547 7.547 3.610 0.000 0.000 0.000 3/28392 230.0 7.242 7.242 3.443 0.000 0.000 0.000 3/28392 240.0 6.961 6.961 3.292 0.000 0.000 0.000 3/28392 250.0 6.702 6.702 3.154 0.000 0.000 0.000 3/28392 260.0 6.463 6.463 3.027 0.000 0.000 0.000 3/28392 270.0 6.241 6.241 2.911 0.000 0.000 0.000 3/28392 280.0 6.034 6.034 2.804 0.000 0.000 0.000 3/28392 290.0 5.841 5.841 2.704 0.000 0.000 0.000 3/28392 300.0 5.660 5.660 2.612 0.000 0.000 0.000 3/28392 310.0 5.491 5.491 2.526 0.000 0.000 0.000 3/28392 320.0 5.331 5.331 2.445 0.000 0.000 0.000 3/28392 330.0 5.181 5.181 2.370 0.000 0.000 0.000 3/28392 340.0 5.038 5.038 2.299 0.000 0.000 0.000 3/28392 350.0 4.904 4.904 2.233 0.000 0.000 0.000 3/28392 360.0 4.777 4.777 2.170 0.000 0.000 0.000 3/28392 370.0 4.656 4.656 2.111 0.000 0.000 0.000 3/28392 380.0 4.541 4.541 2.055 0.000 0.000 0.000 3/28392 390.0 4.431 4.431 2.002 0.000 0.000 0.000 3/28392 400.0 4.327 4.327 1.952 0.000 0.000 0.000 3/28392 410.0 4.228 4.228 1.904 0.000 0.000 0.000 3/28392 420.0 4.133 4.133 1.859 0.000 0.000 0.000 3/28392 430.0 4.042 4.042 1.815 0.000 0.000 0.000 3/28392 440.0 3.955 3.955 1.774 0.000 0.000 0.000 3/28392 450.0 3.872 3.872 1.735 0.000 0.000 0.000 3/28392 460.0 3.792 3.792 1.697 0.000 0.000 0.000 3/28392 470.0 3.715 3.715 1.661 0.000 0.000 0.000 3/28392 480.0 3.642 3.642 1.626 0.000 0.000 0.000 3/28392 490.0 3.571 3.571 1.593 0.000 0.000 0.000 3/28392 500.0 3.503 3.503 1.561 0.000 0.000 0.000 3/28392 510.0 3.437 3.437 1.531 0.000 0.000 0.000 3/28392 520.0 3.374 3.374 1.502 0.000 0.000 0.000 3/28392 530.0 3.313 3.313 1.473 0.000 0.000 0.000 3/28392 540.0 3.254 3.254 1.446 0.000 0.000 0.000 3/28392 550.0 3.198 3.198 1.420 0.000 0.000 0.000 3/28392 560.0 3.143 3.143 1.395 0.000 0.000 0.000 3/28392 570.0 3.090 3.090 1.370 0.000 0.000 0.000 3/28392 580.0 3.039 3.039 1.347 0.000 0.000 0.000 3/28392 590.0 2.989 2.989 1.324 0.000 0.000 0.000 3/28392 600.0 2.941 2.941 1.302 0.000 0.000 0.000 3/28392 610.0 2.895 2.895 1.281 0.000 0.000 0.000 3/28392 620.0 2.850 2.850 1.260 0.000 0.000 0.000 3/28392 630.0 2.806 2.806 1.240 0.000 0.000 0.000 3/28392 640.0 2.764 2.764 1.221 0.000 0.000 0.000 3/28392 650.0 2.722 2.722 1.202 0.000 0.000 0.000 3/28392 660.0 2.683 2.683 1.184 0.000 0.000 0.000 3/28392 670.0 2.644 2.644 1.167 0.000 0.000 0.000 3/28392 680.0 2.606 2.606 1.149 0.000 0.000 0.000 3/28392 690.0 2.569 2.569 1.133 0.000 0.000 0.000 3/28392 700.0 2.534 2.534 1.117 0.000 0.000 0.000 3/28392 710.0 2.499 2.499 1.101 0.000 0.000 0.000 3/28392 720.0 2.465 2.465 1.086 0.000 0.000 0.000 3/28392 730.0 2.433 2.433 1.071 0.000 0.000 0.000 3/28392 740.0 2.401 2.401 1.057 0.000 0.000 0.000 3/28392 750.0 2.369 2.369 1.043 0.000 0.000 0.000 3/28392 760.0 2.339 2.339 1.029 0.000 0.000 0.000 3/28392 770.0 2.309 2.309 1.016 0.000 0.000 0.000 3/28392 780.0 2.281 2.281 1.003 0.000 0.000 0.000 3/28392 790.0 2.252 2.252 0.990 0.000 0.000 0.000 3/28392 800.0 2.225 2.225 0.978 0.000 0.000 0.000 3/28392 810.0 2.198 2.198 0.966 0.000 0.000 0.000 3/28392 820.0 2.172 2.172 0.954 0.000 0.000 0.000 3/28392 830.0 2.146 2.146 0.943 0.000 0.000 0.000 3/28392 840.0 2.121 2.121 0.931 0.000 0.000 0.000 3/28392 850.0 2.097 2.097 0.920 0.000 0.000 0.000 3/28392 860.0 2.073 2.073 0.910 0.000 0.000 0.000 3/28392 870.0 2.050 2.050 0.899 0.000 0.000 0.000 3/28392 880.0 2.027 2.027 0.889 0.000 0.000 0.000 3/28392 890.0 2.005 2.005 0.879 0.000 0.000 0.000 3/28392 900.0 1.983 1.983 0.870 0.000 0.000 0.000 3/28392 910.0 1.961 1.961 0.860 0.000 0.000 0.000 3/28392 920.0 1.941 1.941 0.851 0.000 0.000 0.000 3/28392 930.0 1.920 1.920 0.842 0.000 0.000 0.000 3/28392 940.0 1.900 1.900 0.833 0.000 0.000 0.000 3/28392 950.0 1.880 1.880 0.824 0.000 0.000 0.000 3/28392 960.0 1.861 1.861 0.815 0.000 0.000 0.000 3/28392 970.0 1.842 1.842 0.807 0.000 0.000 0.000 3/28392 980.0 1.824 1.824 0.799 0.000 0.000 0.000 3/28392 990.0 1.806 1.806 0.791 0.000 0.000 0.000 3/28392 1000.0 1.788 1.788 0.783 0.000 0.000 0.000 3/28392 Thermal conductivity related properties were written into "kappa-m13134.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:49:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|