----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:24:19]------------------------- 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: [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.130864060000000 -7.019423005000000 0.000000000000000 b 3.130864060000000 7.019423005000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.864154189999998 Atomic positions (fractional): *1 P 0.06324460172601 0.28417244494623 0.75000000000000 30.974 2 P 0.28417244494622 0.06324460172601 0.25000000000000 30.974 3 P 0.93675539827399 0.71582755505377 0.25000000000000 30.974 4 P 0.71582755505378 0.93675539827399 0.75000000000000 30.974 *5 K 0.21109529699142 0.78890470300858 0.75000000000000 39.098 *6 K 0.57805729616603 0.42194270383397 0.75000000000000 39.098 7 K 0.78890470300858 0.21109529699142 0.25000000000000 39.098 8 K 0.42194270383397 0.57805729616603 0.25000000000000 39.098 *9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 10 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.261728120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.038846010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.864154189999998 Atomic positions (fractional): *1 P 0.17370852333612 0.11046392161011 0.75000000000000 30.974 > 1 2 P 0.67370852333612 0.38953607838989 0.25000000000000 30.974 > 2 3 P 0.32629147666388 0.38953607838989 0.25000000000000 30.974 > 3 4 P 0.82629147666388 0.11046392161011 0.75000000000000 30.974 > 4 5 P 0.67370852333612 0.61046392161011 0.75000000000000 30.974 > 1 6 P 0.17370852333612 0.88953607838989 0.25000000000000 30.974 > 2 7 P 0.82629147666388 0.88953607838989 0.25000000000000 30.974 > 3 8 P 0.32629147666389 0.61046392161011 0.75000000000000 30.974 > 4 *9 K 0.50000000000000 0.28890470300858 0.75000000000000 39.098 > 5 *10 K 0.00000000000000 0.42194270383397 0.75000000000000 39.098 > 6 11 K 0.00000000000000 0.21109529699142 0.25000000000000 39.098 > 7 12 K 0.50000000000000 0.07805729616603 0.25000000000000 39.098 > 8 13 K 0.00000000000000 0.78890470300858 0.75000000000000 39.098 > 5 14 K 0.50000000000000 0.92194270383397 0.75000000000000 39.098 > 6 15 K 0.50000000000000 0.71109529699142 0.25000000000000 39.098 > 7 16 K 0.00000000000000 0.57805729616603 0.25000000000000 39.098 > 8 *17 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 9 18 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 10 19 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 9 20 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.523456240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.038846010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.592462569999995 Atomic positions (fractional): *1 P 0.08685426166806 0.11046392161011 0.25000000000000 30.974 > 1 2 P 0.58685426166806 0.11046392161011 0.25000000000000 30.974 > 1 3 P 0.08685426166806 0.11046392161011 0.58333333333333 30.974 > 1 4 P 0.58685426166806 0.11046392161011 0.58333333333333 30.974 > 1 5 P 0.08685426166806 0.11046392161011 0.91666666666667 30.974 > 1 6 P 0.58685426166806 0.11046392161011 0.91666666666667 30.974 > 1 7 P 0.33685426166806 0.38953607838989 0.08333333333333 30.974 > 2 8 P 0.83685426166806 0.38953607838989 0.08333333333333 30.974 > 2 9 P 0.33685426166806 0.38953607838989 0.41666666666667 30.974 > 2 10 P 0.83685426166806 0.38953607838989 0.41666666666667 30.974 > 2 11 P 0.33685426166806 0.38953607838989 0.75000000000000 30.974 > 2 12 P 0.83685426166806 0.38953607838989 0.75000000000000 30.974 > 2 13 P 0.16314573833194 0.38953607838989 0.08333333333333 30.974 > 3 14 P 0.66314573833194 0.38953607838989 0.08333333333333 30.974 > 3 15 P 0.16314573833194 0.38953607838989 0.41666666666667 30.974 > 3 16 P 0.66314573833194 0.38953607838989 0.41666666666667 30.974 > 3 17 P 0.16314573833194 0.38953607838989 0.75000000000000 30.974 > 3 18 P 0.66314573833194 0.38953607838989 0.75000000000000 30.974 > 3 19 P 0.41314573833194 0.11046392161011 0.25000000000000 30.974 > 4 20 P 0.91314573833194 0.11046392161011 0.25000000000000 30.974 > 4 21 P 0.41314573833194 0.11046392161011 0.58333333333333 30.974 > 4 22 P 0.91314573833194 0.11046392161011 0.58333333333333 30.974 > 4 23 P 0.41314573833194 0.11046392161011 0.91666666666667 30.974 > 4 24 P 0.91314573833194 0.11046392161011 0.91666666666667 30.974 > 4 25 P 0.33685426166806 0.61046392161011 0.25000000000000 30.974 > 1 26 P 0.83685426166806 0.61046392161011 0.25000000000000 30.974 > 1 27 P 0.33685426166806 0.61046392161011 0.58333333333333 30.974 > 1 28 P 0.83685426166806 0.61046392161011 0.58333333333333 30.974 > 1 29 P 0.33685426166806 0.61046392161011 0.91666666666667 30.974 > 1 30 P 0.83685426166806 0.61046392161011 0.91666666666667 30.974 > 1 31 P 0.08685426166806 0.88953607838989 0.08333333333333 30.974 > 2 32 P 0.58685426166806 0.88953607838989 0.08333333333333 30.974 > 2 33 P 0.08685426166806 0.88953607838989 0.41666666666667 30.974 > 2 34 P 0.58685426166806 0.88953607838989 0.41666666666667 30.974 > 2 35 P 0.08685426166806 0.88953607838989 0.75000000000000 30.974 > 2 36 P 0.58685426166806 0.88953607838989 0.75000000000000 30.974 > 2 37 P 0.41314573833194 0.88953607838989 0.08333333333333 30.974 > 3 38 P 0.91314573833194 0.88953607838989 0.08333333333333 30.974 > 3 39 P 0.41314573833194 0.88953607838989 0.41666666666667 30.974 > 3 40 P 0.91314573833194 0.88953607838989 0.41666666666667 30.974 > 3 41 P 0.41314573833194 0.88953607838989 0.75000000000000 30.974 > 3 42 P 0.91314573833194 0.88953607838989 0.75000000000000 30.974 > 3 43 P 0.16314573833194 0.61046392161011 0.25000000000000 30.974 > 4 44 P 0.66314573833194 0.61046392161011 0.25000000000000 30.974 > 4 45 P 0.16314573833194 0.61046392161011 0.58333333333333 30.974 > 4 46 P 0.66314573833194 0.61046392161011 0.58333333333333 30.974 > 4 47 P 0.16314573833194 0.61046392161011 0.91666666666667 30.974 > 4 48 P 0.66314573833194 0.61046392161011 0.91666666666667 30.974 > 4 *49 K 0.25000000000000 0.28890470300858 0.25000000000000 39.098 > 5 50 K 0.75000000000000 0.28890470300858 0.25000000000000 39.098 > 5 51 K 0.25000000000000 0.28890470300858 0.58333333333333 39.098 > 5 52 K 0.75000000000000 0.28890470300858 0.58333333333333 39.098 > 5 53 K 0.25000000000000 0.28890470300858 0.91666666666667 39.098 > 5 54 K 0.75000000000000 0.28890470300858 0.91666666666667 39.098 > 5 *55 K 0.00000000000000 0.42194270383397 0.25000000000000 39.098 > 6 56 K 0.50000000000000 0.42194270383397 0.25000000000000 39.098 > 6 57 K 0.00000000000000 0.42194270383397 0.58333333333333 39.098 > 6 58 K 0.50000000000000 0.42194270383397 0.58333333333333 39.098 > 6 59 K 0.00000000000000 0.42194270383397 0.91666666666667 39.098 > 6 60 K 0.50000000000000 0.42194270383397 0.91666666666667 39.098 > 6 61 K 0.00000000000000 0.21109529699142 0.08333333333333 39.098 > 7 62 K 0.50000000000000 0.21109529699142 0.08333333333333 39.098 > 7 63 K 0.00000000000000 0.21109529699142 0.41666666666667 39.098 > 7 64 K 0.50000000000000 0.21109529699142 0.41666666666667 39.098 > 7 65 K 0.00000000000000 0.21109529699142 0.75000000000000 39.098 > 7 66 K 0.50000000000000 0.21109529699142 0.75000000000000 39.098 > 7 67 K 0.25000000000000 0.07805729616603 0.08333333333333 39.098 > 8 68 K 0.75000000000000 0.07805729616603 0.08333333333333 39.098 > 8 69 K 0.25000000000000 0.07805729616603 0.41666666666667 39.098 > 8 70 K 0.75000000000000 0.07805729616603 0.41666666666667 39.098 > 8 71 K 0.25000000000000 0.07805729616603 0.75000000000000 39.098 > 8 72 K 0.75000000000000 0.07805729616603 0.75000000000000 39.098 > 8 73 K 0.00000000000000 0.78890470300858 0.25000000000000 39.098 > 5 74 K 0.50000000000000 0.78890470300858 0.25000000000000 39.098 > 5 75 K 0.00000000000000 0.78890470300858 0.58333333333333 39.098 > 5 76 K 0.50000000000000 0.78890470300858 0.58333333333333 39.098 > 5 77 K 0.00000000000000 0.78890470300858 0.91666666666667 39.098 > 5 78 K 0.50000000000000 0.78890470300858 0.91666666666667 39.098 > 5 79 K 0.25000000000000 0.92194270383397 0.25000000000000 39.098 > 6 80 K 0.75000000000000 0.92194270383397 0.25000000000000 39.098 > 6 81 K 0.25000000000000 0.92194270383397 0.58333333333333 39.098 > 6 82 K 0.75000000000000 0.92194270383397 0.58333333333333 39.098 > 6 83 K 0.25000000000000 0.92194270383397 0.91666666666667 39.098 > 6 84 K 0.75000000000000 0.92194270383397 0.91666666666667 39.098 > 6 85 K 0.25000000000000 0.71109529699142 0.08333333333333 39.098 > 7 86 K 0.75000000000000 0.71109529699142 0.08333333333333 39.098 > 7 87 K 0.25000000000000 0.71109529699142 0.41666666666667 39.098 > 7 88 K 0.75000000000000 0.71109529699142 0.41666666666667 39.098 > 7 89 K 0.25000000000000 0.71109529699142 0.75000000000000 39.098 > 7 90 K 0.75000000000000 0.71109529699142 0.75000000000000 39.098 > 7 91 K 0.00000000000000 0.57805729616603 0.08333333333333 39.098 > 8 92 K 0.50000000000000 0.57805729616603 0.08333333333333 39.098 > 8 93 K 0.00000000000000 0.57805729616603 0.41666666666667 39.098 > 8 94 K 0.50000000000000 0.57805729616603 0.41666666666667 39.098 > 8 95 K 0.00000000000000 0.57805729616603 0.75000000000000 39.098 > 8 96 K 0.50000000000000 0.57805729616603 0.75000000000000 39.098 > 8 *97 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 9 98 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 9 99 Pd 0.00000000000000 0.00000000000000 0.33333333333333 106.420 > 9 100 Pd 0.50000000000000 0.00000000000000 0.33333333333333 106.420 > 9 101 Pd 0.00000000000000 0.00000000000000 0.66666666666667 106.420 > 9 102 Pd 0.50000000000000 0.00000000000000 0.66666666666667 106.420 > 9 103 Pd 0.00000000000000 0.00000000000000 0.16666666666667 106.420 > 10 104 Pd 0.50000000000000 0.00000000000000 0.16666666666667 106.420 > 10 105 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 10 106 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 10 107 Pd 0.00000000000000 0.00000000000000 0.83333333333333 106.420 > 10 108 Pd 0.50000000000000 0.00000000000000 0.83333333333333 106.420 > 10 109 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 9 110 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 9 111 Pd 0.25000000000000 0.50000000000000 0.33333333333333 106.420 > 9 112 Pd 0.75000000000000 0.50000000000000 0.33333333333333 106.420 > 9 113 Pd 0.25000000000000 0.50000000000000 0.66666666666667 106.420 > 9 114 Pd 0.75000000000000 0.50000000000000 0.66666666666667 106.420 > 9 115 Pd 0.25000000000000 0.50000000000000 0.16666666666667 106.420 > 10 116 Pd 0.75000000000000 0.50000000000000 0.16666666666667 106.420 > 10 117 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 10 118 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 10 119 Pd 0.25000000000000 0.50000000000000 0.83333333333333 106.420 > 10 120 Pd 0.75000000000000 0.50000000000000 0.83333333333333 106.420 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0288656 0.0000000 0.0000000 0.0000000 6.1906018 0.0000000 0.0000000 0.0000000 14.6715485 -------------------------- Born effective charges -------------------------- 1 P -0.9006851 -0.5605323 0.0000000 -1.4991755 -1.1023934 0.0000000 0.0000000 0.0000000 -1.1860758 2 P -0.9006851 0.5605323 0.0000000 1.4991755 -1.1023934 0.0000000 0.0000000 0.0000000 -1.1860758 3 P -0.9006851 -0.5605323 0.0000000 -1.4991755 -1.1023934 0.0000000 0.0000000 0.0000000 -1.1860758 4 P -0.9006851 0.5605323 0.0000000 1.4991755 -1.1023934 0.0000000 0.0000000 0.0000000 -1.1860758 5 K 0.7619463 0.0000000 0.0000000 0.0000000 1.7177018 0.0000000 0.0000000 0.0000000 1.3617582 6 K 1.5477822 0.0000000 0.0000000 0.0000000 0.8145689 0.0000000 0.0000000 0.0000000 1.3089327 7 K 0.7619463 0.0000000 0.0000000 0.0000000 1.7177018 0.0000000 0.0000000 0.0000000 1.3617582 8 K 1.5477822 0.0000000 0.0000000 0.0000000 0.8145689 0.0000000 0.0000000 0.0000000 1.3089327 9 Pd -0.5083583 0.0000000 0.0000000 0.0000000 -0.3274839 -0.5033514 0.0000000 -0.3280232 -0.2985394 10 Pd -0.5083583 0.0000000 0.0000000 0.0000000 -0.3274839 0.5033514 0.0000000 0.3280232 -0.2985394 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 802 Number of blocks in projector: 802 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 150 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (802, 786), data: False |-- (94, 94), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (144, 142), data: True |-- (150, 148), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.784 Solver_block: 160 / 160 - Time: 0.522 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.319 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 802 Number of blocks in projector: 802 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 150 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (802, 786), data: False |-- (94, 94), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (144, 142), data: True |-- (150, 148), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) 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 22:24:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:24:28]------------------------- 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): [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.130864060000000 -7.019423005000000 0.000000000000000 b 3.130864060000000 7.019423005000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.864154189999998 Atomic positions (fractional): 1 P 0.06324460172601 0.28417244494623 0.75000000000000 30.974 2 P 0.28417244494622 0.06324460172601 0.25000000000000 30.974 3 P 0.93675539827399 0.71582755505377 0.25000000000000 30.974 4 P 0.71582755505378 0.93675539827399 0.75000000000000 30.974 5 K 0.21109529699142 0.78890470300858 0.75000000000000 39.098 6 K 0.57805729616603 0.42194270383397 0.75000000000000 39.098 7 K 0.78890470300858 0.21109529699142 0.25000000000000 39.098 8 K 0.42194270383397 0.57805729616603 0.25000000000000 39.098 9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 10 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.523456240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.038846010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.592462569999995 Atomic positions (fractional): 1 P 0.08685426166806 0.11046392161011 0.25000000000000 30.974 > 1 2 P 0.58685426166806 0.11046392161011 0.25000000000000 30.974 > 1 3 P 0.08685426166806 0.11046392161011 0.58333333333333 30.974 > 1 4 P 0.58685426166806 0.11046392161011 0.58333333333333 30.974 > 1 5 P 0.08685426166806 0.11046392161011 0.91666666666667 30.974 > 1 6 P 0.58685426166806 0.11046392161011 0.91666666666667 30.974 > 1 7 P 0.33685426166806 0.38953607838989 0.08333333333333 30.974 > 7 8 P 0.83685426166806 0.38953607838989 0.08333333333333 30.974 > 7 9 P 0.33685426166806 0.38953607838989 0.41666666666667 30.974 > 7 10 P 0.83685426166806 0.38953607838989 0.41666666666667 30.974 > 7 11 P 0.33685426166806 0.38953607838989 0.75000000000000 30.974 > 7 12 P 0.83685426166806 0.38953607838989 0.75000000000000 30.974 > 7 13 P 0.16314573833194 0.38953607838989 0.08333333333333 30.974 > 13 14 P 0.66314573833194 0.38953607838989 0.08333333333333 30.974 > 13 15 P 0.16314573833194 0.38953607838989 0.41666666666667 30.974 > 13 16 P 0.66314573833194 0.38953607838989 0.41666666666667 30.974 > 13 17 P 0.16314573833194 0.38953607838989 0.75000000000000 30.974 > 13 18 P 0.66314573833194 0.38953607838989 0.75000000000000 30.974 > 13 19 P 0.41314573833194 0.11046392161011 0.25000000000000 30.974 > 19 20 P 0.91314573833194 0.11046392161011 0.25000000000000 30.974 > 19 21 P 0.41314573833194 0.11046392161011 0.58333333333333 30.974 > 19 22 P 0.91314573833194 0.11046392161011 0.58333333333333 30.974 > 19 23 P 0.41314573833194 0.11046392161011 0.91666666666667 30.974 > 19 24 P 0.91314573833194 0.11046392161011 0.91666666666667 30.974 > 19 25 P 0.33685426166806 0.61046392161011 0.25000000000000 30.974 > 1 26 P 0.83685426166806 0.61046392161011 0.25000000000000 30.974 > 1 27 P 0.33685426166806 0.61046392161011 0.58333333333333 30.974 > 1 28 P 0.83685426166806 0.61046392161011 0.58333333333333 30.974 > 1 29 P 0.33685426166806 0.61046392161011 0.91666666666667 30.974 > 1 30 P 0.83685426166806 0.61046392161011 0.91666666666667 30.974 > 1 31 P 0.08685426166806 0.88953607838989 0.08333333333333 30.974 > 7 32 P 0.58685426166806 0.88953607838989 0.08333333333333 30.974 > 7 33 P 0.08685426166806 0.88953607838989 0.41666666666667 30.974 > 7 34 P 0.58685426166806 0.88953607838989 0.41666666666667 30.974 > 7 35 P 0.08685426166806 0.88953607838989 0.75000000000000 30.974 > 7 36 P 0.58685426166806 0.88953607838989 0.75000000000000 30.974 > 7 37 P 0.41314573833194 0.88953607838989 0.08333333333333 30.974 > 13 38 P 0.91314573833194 0.88953607838989 0.08333333333333 30.974 > 13 39 P 0.41314573833194 0.88953607838989 0.41666666666667 30.974 > 13 40 P 0.91314573833194 0.88953607838989 0.41666666666667 30.974 > 13 41 P 0.41314573833194 0.88953607838989 0.75000000000000 30.974 > 13 42 P 0.91314573833194 0.88953607838989 0.75000000000000 30.974 > 13 43 P 0.16314573833194 0.61046392161011 0.25000000000000 30.974 > 19 44 P 0.66314573833194 0.61046392161011 0.25000000000000 30.974 > 19 45 P 0.16314573833194 0.61046392161011 0.58333333333333 30.974 > 19 46 P 0.66314573833194 0.61046392161011 0.58333333333333 30.974 > 19 47 P 0.16314573833194 0.61046392161011 0.91666666666667 30.974 > 19 48 P 0.66314573833194 0.61046392161011 0.91666666666667 30.974 > 19 49 K 0.25000000000000 0.28890470300858 0.25000000000000 39.098 > 49 50 K 0.75000000000000 0.28890470300858 0.25000000000000 39.098 > 49 51 K 0.25000000000000 0.28890470300858 0.58333333333333 39.098 > 49 52 K 0.75000000000000 0.28890470300858 0.58333333333333 39.098 > 49 53 K 0.25000000000000 0.28890470300858 0.91666666666667 39.098 > 49 54 K 0.75000000000000 0.28890470300858 0.91666666666667 39.098 > 49 55 K 0.00000000000000 0.42194270383397 0.25000000000000 39.098 > 55 56 K 0.50000000000000 0.42194270383397 0.25000000000000 39.098 > 55 57 K 0.00000000000000 0.42194270383397 0.58333333333333 39.098 > 55 58 K 0.50000000000000 0.42194270383397 0.58333333333333 39.098 > 55 59 K 0.00000000000000 0.42194270383397 0.91666666666667 39.098 > 55 60 K 0.50000000000000 0.42194270383397 0.91666666666667 39.098 > 55 61 K 0.00000000000000 0.21109529699142 0.08333333333333 39.098 > 61 62 K 0.50000000000000 0.21109529699142 0.08333333333333 39.098 > 61 63 K 0.00000000000000 0.21109529699142 0.41666666666667 39.098 > 61 64 K 0.50000000000000 0.21109529699142 0.41666666666667 39.098 > 61 65 K 0.00000000000000 0.21109529699142 0.75000000000000 39.098 > 61 66 K 0.50000000000000 0.21109529699142 0.75000000000000 39.098 > 61 67 K 0.25000000000000 0.07805729616603 0.08333333333333 39.098 > 67 68 K 0.75000000000000 0.07805729616603 0.08333333333333 39.098 > 67 69 K 0.25000000000000 0.07805729616603 0.41666666666667 39.098 > 67 70 K 0.75000000000000 0.07805729616603 0.41666666666667 39.098 > 67 71 K 0.25000000000000 0.07805729616603 0.75000000000000 39.098 > 67 72 K 0.75000000000000 0.07805729616603 0.75000000000000 39.098 > 67 73 K 0.00000000000000 0.78890470300858 0.25000000000000 39.098 > 49 74 K 0.50000000000000 0.78890470300858 0.25000000000000 39.098 > 49 75 K 0.00000000000000 0.78890470300858 0.58333333333333 39.098 > 49 76 K 0.50000000000000 0.78890470300858 0.58333333333333 39.098 > 49 77 K 0.00000000000000 0.78890470300858 0.91666666666667 39.098 > 49 78 K 0.50000000000000 0.78890470300858 0.91666666666667 39.098 > 49 79 K 0.25000000000000 0.92194270383397 0.25000000000000 39.098 > 55 80 K 0.75000000000000 0.92194270383397 0.25000000000000 39.098 > 55 81 K 0.25000000000000 0.92194270383397 0.58333333333333 39.098 > 55 82 K 0.75000000000000 0.92194270383397 0.58333333333333 39.098 > 55 83 K 0.25000000000000 0.92194270383397 0.91666666666667 39.098 > 55 84 K 0.75000000000000 0.92194270383397 0.91666666666667 39.098 > 55 85 K 0.25000000000000 0.71109529699142 0.08333333333333 39.098 > 61 86 K 0.75000000000000 0.71109529699142 0.08333333333333 39.098 > 61 87 K 0.25000000000000 0.71109529699142 0.41666666666667 39.098 > 61 88 K 0.75000000000000 0.71109529699142 0.41666666666667 39.098 > 61 89 K 0.25000000000000 0.71109529699142 0.75000000000000 39.098 > 61 90 K 0.75000000000000 0.71109529699142 0.75000000000000 39.098 > 61 91 K 0.00000000000000 0.57805729616603 0.08333333333333 39.098 > 67 92 K 0.50000000000000 0.57805729616603 0.08333333333333 39.098 > 67 93 K 0.00000000000000 0.57805729616603 0.41666666666667 39.098 > 67 94 K 0.50000000000000 0.57805729616603 0.41666666666667 39.098 > 67 95 K 0.00000000000000 0.57805729616603 0.75000000000000 39.098 > 67 96 K 0.50000000000000 0.57805729616603 0.75000000000000 39.098 > 67 97 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 97 98 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 97 99 Pd 0.00000000000000 0.00000000000000 0.33333333333333 106.420 > 97 100 Pd 0.50000000000000 0.00000000000000 0.33333333333333 106.420 > 97 101 Pd 0.00000000000000 0.00000000000000 0.66666666666667 106.420 > 97 102 Pd 0.50000000000000 0.00000000000000 0.66666666666667 106.420 > 97 103 Pd 0.00000000000000 0.00000000000000 0.16666666666667 106.420 > 103 104 Pd 0.50000000000000 0.00000000000000 0.16666666666667 106.420 > 103 105 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 103 106 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 103 107 Pd 0.00000000000000 0.00000000000000 0.83333333333333 106.420 > 103 108 Pd 0.50000000000000 0.00000000000000 0.83333333333333 106.420 > 103 109 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 97 110 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 97 111 Pd 0.25000000000000 0.50000000000000 0.33333333333333 106.420 > 97 112 Pd 0.75000000000000 0.50000000000000 0.33333333333333 106.420 > 97 113 Pd 0.25000000000000 0.50000000000000 0.66666666666667 106.420 > 97 114 Pd 0.75000000000000 0.50000000000000 0.66666666666667 106.420 > 97 115 Pd 0.25000000000000 0.50000000000000 0.16666666666667 106.420 > 103 116 Pd 0.75000000000000 0.50000000000000 0.16666666666667 106.420 > 103 117 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 103 118 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 103 119 Pd 0.25000000000000 0.50000000000000 0.83333333333333 106.420 > 103 120 Pd 0.75000000000000 0.50000000000000 0.83333333333333 106.420 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0288656 0.0000000 0.0000000 0.0000000 6.1906018 0.0000000 0.0000000 0.0000000 14.6715485 -------------------------- Born effective charges -------------------------- 1 P -0.9006851 -0.5605323 0.0000000 -1.4991755 -1.1023934 0.0000000 0.0000000 0.0000000 -1.1860758 2 P -0.9006851 0.5605323 0.0000000 1.4991755 -1.1023934 0.0000000 0.0000000 0.0000000 -1.1860758 3 P -0.9006851 -0.5605323 0.0000000 -1.4991755 -1.1023934 0.0000000 0.0000000 0.0000000 -1.1860758 4 P -0.9006851 0.5605323 0.0000000 1.4991755 -1.1023934 0.0000000 0.0000000 0.0000000 -1.1860758 5 K 0.7619463 0.0000000 0.0000000 0.0000000 1.7177018 0.0000000 0.0000000 0.0000000 1.3617582 6 K 1.5477822 0.0000000 0.0000000 0.0000000 0.8145689 0.0000000 0.0000000 0.0000000 1.3089327 7 K 0.7619463 0.0000000 0.0000000 0.0000000 1.7177018 0.0000000 0.0000000 0.0000000 1.3617582 8 K 1.5477822 0.0000000 0.0000000 0.0000000 0.8145689 0.0000000 0.0000000 0.0000000 1.3089327 9 Pd -0.5083583 0.0000000 0.0000000 0.0000000 -0.3274839 -0.5033514 0.0000000 -0.3280232 -0.2985394 10 Pd -0.5083583 0.0000000 0.0000000 0.0000000 -0.3274839 0.5033514 0.0000000 0.3280232 -0.2985394 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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[ 97, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xyx) 0.00000000 (xyx) 0.00000000 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 22:24:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:24:41]------------------------- 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): [2 1 3] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.130864060000000 -7.019423005000000 0.000000000000000 b 3.130864060000000 7.019423005000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.864154189999998 Atomic positions (fractional): 1 P 0.06324460172601 0.28417244494623 0.75000000000000 30.974 2 P 0.28417244494622 0.06324460172601 0.25000000000000 30.974 3 P 0.93675539827399 0.71582755505377 0.25000000000000 30.974 4 P 0.71582755505378 0.93675539827399 0.75000000000000 30.974 5 K 0.21109529699142 0.78890470300858 0.75000000000000 39.098 6 K 0.57805729616603 0.42194270383397 0.75000000000000 39.098 7 K 0.78890470300858 0.21109529699142 0.25000000000000 39.098 8 K 0.42194270383397 0.57805729616603 0.25000000000000 39.098 9 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 10 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.523456240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.038846010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.592462569999995 Atomic positions (fractional): 1 P 0.08685426166806 0.11046392161011 0.25000000000000 30.974 > 1 2 P 0.58685426166806 0.11046392161011 0.25000000000000 30.974 > 1 3 P 0.08685426166806 0.11046392161011 0.58333333333333 30.974 > 1 4 P 0.58685426166806 0.11046392161011 0.58333333333333 30.974 > 1 5 P 0.08685426166806 0.11046392161011 0.91666666666667 30.974 > 1 6 P 0.58685426166806 0.11046392161011 0.91666666666667 30.974 > 1 7 P 0.33685426166806 0.38953607838989 0.08333333333333 30.974 > 7 8 P 0.83685426166806 0.38953607838989 0.08333333333333 30.974 > 7 9 P 0.33685426166806 0.38953607838989 0.41666666666667 30.974 > 7 10 P 0.83685426166806 0.38953607838989 0.41666666666667 30.974 > 7 11 P 0.33685426166806 0.38953607838989 0.75000000000000 30.974 > 7 12 P 0.83685426166806 0.38953607838989 0.75000000000000 30.974 > 7 13 P 0.16314573833194 0.38953607838989 0.08333333333333 30.974 > 13 14 P 0.66314573833194 0.38953607838989 0.08333333333333 30.974 > 13 15 P 0.16314573833194 0.38953607838989 0.41666666666667 30.974 > 13 16 P 0.66314573833194 0.38953607838989 0.41666666666667 30.974 > 13 17 P 0.16314573833194 0.38953607838989 0.75000000000000 30.974 > 13 18 P 0.66314573833194 0.38953607838989 0.75000000000000 30.974 > 13 19 P 0.41314573833194 0.11046392161011 0.25000000000000 30.974 > 19 20 P 0.91314573833194 0.11046392161011 0.25000000000000 30.974 > 19 21 P 0.41314573833194 0.11046392161011 0.58333333333333 30.974 > 19 22 P 0.91314573833194 0.11046392161011 0.58333333333333 30.974 > 19 23 P 0.41314573833194 0.11046392161011 0.91666666666667 30.974 > 19 24 P 0.91314573833194 0.11046392161011 0.91666666666667 30.974 > 19 25 P 0.33685426166806 0.61046392161011 0.25000000000000 30.974 > 1 26 P 0.83685426166806 0.61046392161011 0.25000000000000 30.974 > 1 27 P 0.33685426166806 0.61046392161011 0.58333333333333 30.974 > 1 28 P 0.83685426166806 0.61046392161011 0.58333333333333 30.974 > 1 29 P 0.33685426166806 0.61046392161011 0.91666666666667 30.974 > 1 30 P 0.83685426166806 0.61046392161011 0.91666666666667 30.974 > 1 31 P 0.08685426166806 0.88953607838989 0.08333333333333 30.974 > 7 32 P 0.58685426166806 0.88953607838989 0.08333333333333 30.974 > 7 33 P 0.08685426166806 0.88953607838989 0.41666666666667 30.974 > 7 34 P 0.58685426166806 0.88953607838989 0.41666666666667 30.974 > 7 35 P 0.08685426166806 0.88953607838989 0.75000000000000 30.974 > 7 36 P 0.58685426166806 0.88953607838989 0.75000000000000 30.974 > 7 37 P 0.41314573833194 0.88953607838989 0.08333333333333 30.974 > 13 38 P 0.91314573833194 0.88953607838989 0.08333333333333 30.974 > 13 39 P 0.41314573833194 0.88953607838989 0.41666666666667 30.974 > 13 40 P 0.91314573833194 0.88953607838989 0.41666666666667 30.974 > 13 41 P 0.41314573833194 0.88953607838989 0.75000000000000 30.974 > 13 42 P 0.91314573833194 0.88953607838989 0.75000000000000 30.974 > 13 43 P 0.16314573833194 0.61046392161011 0.25000000000000 30.974 > 19 44 P 0.66314573833194 0.61046392161011 0.25000000000000 30.974 > 19 45 P 0.16314573833194 0.61046392161011 0.58333333333333 30.974 > 19 46 P 0.66314573833194 0.61046392161011 0.58333333333333 30.974 > 19 47 P 0.16314573833194 0.61046392161011 0.91666666666667 30.974 > 19 48 P 0.66314573833194 0.61046392161011 0.91666666666667 30.974 > 19 49 K 0.25000000000000 0.28890470300858 0.25000000000000 39.098 > 49 50 K 0.75000000000000 0.28890470300858 0.25000000000000 39.098 > 49 51 K 0.25000000000000 0.28890470300858 0.58333333333333 39.098 > 49 52 K 0.75000000000000 0.28890470300858 0.58333333333333 39.098 > 49 53 K 0.25000000000000 0.28890470300858 0.91666666666667 39.098 > 49 54 K 0.75000000000000 0.28890470300858 0.91666666666667 39.098 > 49 55 K 0.00000000000000 0.42194270383397 0.25000000000000 39.098 > 55 56 K 0.50000000000000 0.42194270383397 0.25000000000000 39.098 > 55 57 K 0.00000000000000 0.42194270383397 0.58333333333333 39.098 > 55 58 K 0.50000000000000 0.42194270383397 0.58333333333333 39.098 > 55 59 K 0.00000000000000 0.42194270383397 0.91666666666667 39.098 > 55 60 K 0.50000000000000 0.42194270383397 0.91666666666667 39.098 > 55 61 K 0.00000000000000 0.21109529699142 0.08333333333333 39.098 > 61 62 K 0.50000000000000 0.21109529699142 0.08333333333333 39.098 > 61 63 K 0.00000000000000 0.21109529699142 0.41666666666667 39.098 > 61 64 K 0.50000000000000 0.21109529699142 0.41666666666667 39.098 > 61 65 K 0.00000000000000 0.21109529699142 0.75000000000000 39.098 > 61 66 K 0.50000000000000 0.21109529699142 0.75000000000000 39.098 > 61 67 K 0.25000000000000 0.07805729616603 0.08333333333333 39.098 > 67 68 K 0.75000000000000 0.07805729616603 0.08333333333333 39.098 > 67 69 K 0.25000000000000 0.07805729616603 0.41666666666667 39.098 > 67 70 K 0.75000000000000 0.07805729616603 0.41666666666667 39.098 > 67 71 K 0.25000000000000 0.07805729616603 0.75000000000000 39.098 > 67 72 K 0.75000000000000 0.07805729616603 0.75000000000000 39.098 > 67 73 K 0.00000000000000 0.78890470300858 0.25000000000000 39.098 > 49 74 K 0.50000000000000 0.78890470300858 0.25000000000000 39.098 > 49 75 K 0.00000000000000 0.78890470300858 0.58333333333333 39.098 > 49 76 K 0.50000000000000 0.78890470300858 0.58333333333333 39.098 > 49 77 K 0.00000000000000 0.78890470300858 0.91666666666667 39.098 > 49 78 K 0.50000000000000 0.78890470300858 0.91666666666667 39.098 > 49 79 K 0.25000000000000 0.92194270383397 0.25000000000000 39.098 > 55 80 K 0.75000000000000 0.92194270383397 0.25000000000000 39.098 > 55 81 K 0.25000000000000 0.92194270383397 0.58333333333333 39.098 > 55 82 K 0.75000000000000 0.92194270383397 0.58333333333333 39.098 > 55 83 K 0.25000000000000 0.92194270383397 0.91666666666667 39.098 > 55 84 K 0.75000000000000 0.92194270383397 0.91666666666667 39.098 > 55 85 K 0.25000000000000 0.71109529699142 0.08333333333333 39.098 > 61 86 K 0.75000000000000 0.71109529699142 0.08333333333333 39.098 > 61 87 K 0.25000000000000 0.71109529699142 0.41666666666667 39.098 > 61 88 K 0.75000000000000 0.71109529699142 0.41666666666667 39.098 > 61 89 K 0.25000000000000 0.71109529699142 0.75000000000000 39.098 > 61 90 K 0.75000000000000 0.71109529699142 0.75000000000000 39.098 > 61 91 K 0.00000000000000 0.57805729616603 0.08333333333333 39.098 > 67 92 K 0.50000000000000 0.57805729616603 0.08333333333333 39.098 > 67 93 K 0.00000000000000 0.57805729616603 0.41666666666667 39.098 > 67 94 K 0.50000000000000 0.57805729616603 0.41666666666667 39.098 > 67 95 K 0.00000000000000 0.57805729616603 0.75000000000000 39.098 > 67 96 K 0.50000000000000 0.57805729616603 0.75000000000000 39.098 > 67 97 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 97 98 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 97 99 Pd 0.00000000000000 0.00000000000000 0.33333333333333 106.420 > 97 100 Pd 0.50000000000000 0.00000000000000 0.33333333333333 106.420 > 97 101 Pd 0.00000000000000 0.00000000000000 0.66666666666667 106.420 > 97 102 Pd 0.50000000000000 0.00000000000000 0.66666666666667 106.420 > 97 103 Pd 0.00000000000000 0.00000000000000 0.16666666666667 106.420 > 103 104 Pd 0.50000000000000 0.00000000000000 0.16666666666667 106.420 > 103 105 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 103 106 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 103 107 Pd 0.00000000000000 0.00000000000000 0.83333333333333 106.420 > 103 108 Pd 0.50000000000000 0.00000000000000 0.83333333333333 106.420 > 103 109 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 97 110 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 97 111 Pd 0.25000000000000 0.50000000000000 0.33333333333333 106.420 > 97 112 Pd 0.75000000000000 0.50000000000000 0.33333333333333 106.420 > 97 113 Pd 0.25000000000000 0.50000000000000 0.66666666666667 106.420 > 97 114 Pd 0.75000000000000 0.50000000000000 0.66666666666667 106.420 > 97 115 Pd 0.25000000000000 0.50000000000000 0.16666666666667 106.420 > 103 116 Pd 0.75000000000000 0.50000000000000 0.16666666666667 106.420 > 103 117 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 103 118 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 103 119 Pd 0.25000000000000 0.50000000000000 0.83333333333333 106.420 > 103 120 Pd 0.75000000000000 0.50000000000000 0.83333333333333 106.420 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.0288656 0.0000000 0.0000000 0.0000000 6.1906018 0.0000000 0.0000000 0.0000000 14.6715485 -------------------------- Born effective charges -------------------------- 1 P -0.9006851 -0.5605323 0.0000000 -1.4991755 -1.1023934 0.0000000 0.0000000 0.0000000 -1.1860758 2 P -0.9006851 0.5605323 0.0000000 1.4991755 -1.1023934 0.0000000 0.0000000 0.0000000 -1.1860758 3 P -0.9006851 -0.5605323 0.0000000 -1.4991755 -1.1023934 0.0000000 0.0000000 0.0000000 -1.1860758 4 P -0.9006851 0.5605323 0.0000000 1.4991755 -1.1023934 0.0000000 0.0000000 0.0000000 -1.1860758 5 K 0.7619463 0.0000000 0.0000000 0.0000000 1.7177018 0.0000000 0.0000000 0.0000000 1.3617582 6 K 1.5477822 0.0000000 0.0000000 0.0000000 0.8145689 0.0000000 0.0000000 0.0000000 1.3089327 7 K 0.7619463 0.0000000 0.0000000 0.0000000 1.7177018 0.0000000 0.0000000 0.0000000 1.3617582 8 K 1.5477822 0.0000000 0.0000000 0.0000000 0.8145689 0.0000000 0.0000000 0.0000000 1.3089327 9 Pd -0.5083583 0.0000000 0.0000000 0.0000000 -0.3274839 -0.5033514 0.0000000 -0.3280232 -0.2985394 10 Pd -0.5083583 0.0000000 0.0000000 0.0000000 -0.3274839 0.5033514 0.0000000 0.3280232 -0.2985394 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyx) 0.00000000 (xyx) 0.00000000 (xxy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 ... [ 9 9 9 ] 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: 0.65, Number of G-points: 291, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/125) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 125 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 1.789 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.487 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.097 ( 0.000 0.000 0.000) 0.000 3.253 ( 0.000 0.000 0.000) 0.000 3.450 ( 0.000 0.000 0.000) 0.000 3.878 ( 0.000 0.000 0.000) 0.000 3.934 ( 0.000 0.000 0.000) 0.000 4.059 ( 0.000 0.000 0.000) 0.000 4.424 ( 0.000 0.000 0.000) 0.000 4.575 ( 0.000 0.000 0.000) 0.000 6.547 ( 0.000 0.000 0.000) 0.000 6.634 ( 0.000 0.000 0.000) 0.000 6.754 ( 0.000 0.000 0.000) 0.000 7.216 ( 0.000 0.000 0.000) 0.000 7.347 ( 0.000 0.000 0.000) 0.000 8.384 ( 0.000 0.000 0.000) 0.000 8.599 ( 0.000 0.000 0.000) 0.000 8.808 ( 0.000 0.000 0.000) 0.000 13.415 ( 0.000 0.000 0.000) 0.000 14.778 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/125) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( 11.381 -14.292 0.000) 18.270 0.448 ( 25.095 2.060 0.000) 25.179 0.775 ( 33.576 -17.055 0.000) 37.660 1.806 ( 1.760 -0.217 0.000) 1.773 1.917 ( 4.289 -1.023 0.000) 4.409 2.113 ( -0.972 1.883 0.000) 2.119 2.485 ( -0.305 -0.273 0.000) 0.410 2.557 ( -8.577 -0.505 0.000) 8.592 2.869 ( 11.164 10.411 0.000) 15.265 2.920 ( -8.561 -0.086 0.000) 8.561 2.945 ( -0.642 -1.185 0.000) 1.348 3.031 ( 5.056 -4.631 0.000) 6.856 3.096 ( 0.540 1.549 0.000) 1.641 3.431 ( 8.732 -0.656 0.000) 8.757 3.442 ( -1.226 -0.728 0.000) 1.426 3.888 ( -3.727 2.993 0.000) 4.780 3.998 ( -2.409 4.509 0.000) 5.113 4.218 ( 10.953 21.896 0.000) 24.483 4.491 ( -0.102 -1.607 0.000) 1.610 4.757 ( -11.331 -23.774 0.000) 26.336 6.563 ( 1.542 -0.426 0.000) 1.600 6.644 ( 0.968 -0.145 0.000) 0.979 6.983 ( 6.353 11.574 0.000) 13.203 7.210 ( -0.423 0.379 0.000) 0.568 7.348 ( -0.009 -0.066 0.000) 0.067 8.394 ( 0.437 -1.515 0.000) 1.577 8.608 ( -0.752 -1.768 0.000) 1.921 8.808 ( -0.086 -0.312 0.000) 0.324 13.495 ( -6.407 -15.135 0.000) 16.435 14.784 ( 0.657 0.198 0.000) 0.686 ======================= Grid point 2 (3/125) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 10.349 -12.916 0.000) 16.551 0.841 ( 22.246 5.659 0.000) 22.954 1.415 ( 24.023 -12.091 0.000) 26.894 1.849 ( 2.615 -0.305 0.000) 2.633 1.927 ( -7.105 -4.007 0.000) 8.157 2.064 ( -2.105 3.657 0.000) 4.219 2.481 ( -0.485 -0.554 0.000) 0.736 2.528 ( 6.776 1.407 0.000) 6.921 2.748 ( -9.297 -3.045 0.000) 9.783 2.946 ( -0.678 -2.225 0.000) 2.326 3.014 ( 11.490 7.999 0.000) 14.000 3.091 ( 0.826 2.857 0.000) 2.974 3.163 ( 6.873 -1.040 0.000) 6.952 3.420 ( -2.014 -1.238 0.000) 2.364 3.520 ( -2.347 -1.288 0.000) 2.677 3.814 ( -0.616 0.406 0.000) 0.738 3.953 ( 1.609 3.145 0.000) 3.533 4.226 ( 4.665 10.627 0.000) 11.606 4.508 ( 0.390 -1.952 0.000) 1.991 4.722 ( -7.447 -8.886 0.000) 11.594 6.604 ( 2.499 -0.697 0.000) 2.595 6.668 ( 1.451 -0.225 0.000) 1.469 7.014 ( 4.904 5.747 0.000) 7.555 7.195 ( -0.766 0.628 0.000) 0.991 7.344 ( -0.541 0.135 0.000) 0.557 8.421 ( 0.788 -2.218 0.000) 2.354 8.608 ( -0.525 -0.941 0.000) 1.078 8.809 ( -0.136 -0.477 0.000) 0.496 13.503 ( -2.538 -6.847 0.000) 7.302 14.797 ( 0.991 0.323 0.000) 1.042 ======================= Grid point 3 (4/125) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 8.063 -10.009 0.000) 12.853 1.142 ( 18.408 9.428 0.000) 20.682 1.702 ( -4.136 -0.704 0.000) 4.196 1.842 ( -0.405 -9.437 0.000) 9.445 1.896 ( 2.176 -0.188 0.000) 2.185 1.986 ( -2.780 4.351 0.000) 5.164 2.477 ( -0.423 -0.614 0.000) 0.746 2.655 ( 0.036 -6.217 0.000) 6.217 2.731 ( 10.095 0.891 0.000) 10.134 2.957 ( -0.344 -2.710 0.000) 2.732 3.080 ( 0.805 3.392 0.000) 3.486 3.110 ( 4.927 5.487 0.000) 7.374 3.309 ( 7.887 1.513 0.000) 8.030 3.393 ( -1.940 -1.248 0.000) 2.307 3.406 ( -6.964 -0.447 0.000) 6.979 3.820 ( -1.937 -4.348 0.000) 4.760 4.017 ( 7.375 4.131 0.000) 8.453 4.232 ( 3.960 5.993 0.000) 7.183 4.527 ( -0.875 -1.927 0.000) 2.116 4.638 ( -6.709 -3.491 0.000) 7.563 6.656 ( 2.451 -0.683 0.000) 2.545 6.694 ( 1.172 -0.193 0.000) 1.187 7.063 ( 4.172 2.829 0.000) 5.041 7.175 ( -0.836 0.617 0.000) 1.040 7.325 ( -1.288 0.417 0.000) 1.353 8.453 ( 0.881 -1.901 0.000) 2.095 8.604 ( -0.569 -0.474 0.000) 0.741 8.811 ( -0.124 -0.418 0.000) 0.436 13.512 ( -1.112 -3.482 0.000) 3.655 14.811 ( 0.857 0.305 0.000) 0.909 ======================= Grid point 4 (5/125) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 3.356 -4.160 0.000) 5.345 1.352 ( 14.270 10.422 0.000) 17.671 1.544 ( -12.573 -7.526 0.000) 14.653 1.889 ( -0.105 -0.729 0.000) 0.736 1.907 ( -1.056 1.828 0.000) 2.111 1.932 ( 0.341 0.382 0.000) 0.512 2.476 ( -0.163 -0.272 0.000) 0.317 2.709 ( 0.465 -4.089 0.000) 4.115 2.935 ( 10.876 -1.114 0.000) 10.933 2.971 ( -0.094 -1.515 0.000) 1.518 3.069 ( 0.369 1.832 0.000) 1.869 3.116 ( -0.059 4.278 0.000) 4.278 3.214 ( -7.963 -0.114 0.000) 7.964 3.375 ( -0.821 -0.546 0.000) 0.986 3.485 ( 5.417 -0.172 0.000) 5.420 3.814 ( -1.288 -1.853 0.000) 2.256 4.090 ( 2.751 1.759 0.000) 3.266 4.286 ( 5.654 2.803 0.000) 6.310 4.461 ( -6.688 -1.732 0.000) 6.909 4.598 ( -0.337 -0.876 0.000) 0.938 6.695 ( 1.342 -0.365 0.000) 1.391 6.707 ( 0.143 -0.005 0.000) 0.144 7.107 ( 1.981 0.770 0.000) 2.125 7.160 ( -0.389 0.268 0.000) 0.472 7.299 ( -0.966 0.283 0.000) 1.007 8.477 ( 0.440 -0.768 0.000) 0.885 8.597 ( -0.317 -0.107 0.000) 0.335 8.811 ( -0.050 -0.165 0.000) 0.172 13.517 ( -0.319 -1.098 0.000) 1.143 14.820 ( 0.335 0.126 0.000) 0.358 ======================= Grid point 10 (6/125) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 13.712 -0.000 0.000) 13.712 0.922 ( 24.645 -0.000 0.000) 24.645 1.281 ( 28.064 -0.000 0.000) 28.064 1.846 ( 2.676 -0.000 0.000) 2.676 1.890 ( -8.062 0.000 0.000) 8.062 2.095 ( -2.007 0.000 0.000) 2.007 2.477 ( -0.423 0.000 0.000) 0.423 2.543 ( 7.416 -0.000 0.000) 7.416 2.721 ( -10.164 0.000 0.000) 10.164 2.920 ( -1.380 0.000 0.000) 1.380 3.107 ( 6.026 -0.000 0.000) 6.026 3.122 ( 1.555 -0.000 0.000) 1.555 3.130 ( 10.907 -0.000 0.000) 10.907 3.407 ( -2.189 0.000 0.000) 2.189 3.508 ( -0.320 0.000 0.000) 0.320 3.813 ( -4.648 0.000 0.000) 4.648 3.991 ( 1.952 -0.000 0.000) 1.952 4.433 ( -0.300 0.000 0.000) 0.300 4.455 ( -0.713 0.000 0.000) 0.713 4.565 ( -0.813 0.000 0.000) 0.813 6.599 ( 2.573 -0.000 0.000) 2.573 6.666 ( 1.474 -0.000 0.000) 1.474 7.075 ( 2.254 -0.000 0.000) 2.254 7.201 ( -0.823 0.000 0.000) 0.823 7.351 ( -0.136 0.000 0.000) 0.136 8.393 ( 0.683 -0.000 0.000) 0.683 8.598 ( -0.079 0.000 0.000) 0.079 8.805 ( -0.071 0.000 0.000) 0.071 13.435 ( 1.083 -0.000 0.000) 1.083 14.799 ( 0.963 -0.000 0.000) 0.963 ======================= Grid point 11 (7/125) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 11.922 -4.452 0.000) 12.726 1.296 ( 20.497 7.914 0.000) 21.972 1.678 ( -7.498 -1.582 0.000) 7.663 1.698 ( 7.165 -7.148 0.000) 10.121 1.893 ( 2.348 -0.080 0.000) 2.350 2.041 ( -3.098 2.065 0.000) 3.723 2.472 ( -0.217 -0.143 0.000) 0.260 2.584 ( -4.851 -2.330 0.000) 5.381 2.740 ( 12.305 0.301 0.000) 12.309 2.901 ( -1.741 -2.421 0.000) 2.982 3.147 ( 2.406 2.997 0.000) 3.843 3.162 ( 1.513 1.314 0.000) 2.003 3.337 ( 11.941 0.975 0.000) 11.981 3.370 ( -2.406 -1.264 0.000) 2.718 3.417 ( -8.125 1.602 0.000) 8.282 3.757 ( -2.604 -2.804 0.000) 3.827 4.075 ( 6.936 2.333 0.000) 7.318 4.348 ( -0.129 8.368 0.000) 8.369 4.475 ( -2.935 -5.449 0.000) 6.189 4.570 ( -1.558 -3.435 0.000) 3.772 6.648 ( 2.663 -0.259 0.000) 2.676 6.692 ( 1.257 -0.087 0.000) 1.260 7.108 ( 2.503 1.964 0.000) 3.182 7.182 ( -1.030 0.245 0.000) 1.059 7.337 ( -1.025 0.806 0.000) 1.303 8.418 ( 1.137 -1.755 0.000) 2.091 8.597 ( -0.199 -0.238 0.000) 0.310 8.806 ( 0.040 -0.167 0.000) 0.171 13.466 ( 1.170 -1.823 0.000) 2.166 14.815 ( 0.750 0.131 0.000) 0.761 ======================= Grid point 12 (8/125) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 8.638 -3.603 0.000) 9.359 1.396 ( -12.242 -4.384 0.000) 13.003 1.578 ( 11.889 11.185 0.000) 16.324 1.862 ( 2.005 -3.275 0.000) 3.840 1.924 ( 0.868 0.184 0.000) 0.887 1.961 ( -3.180 2.747 0.000) 4.203 2.473 ( 0.252 -0.088 0.000) 0.267 2.607 ( 2.257 -6.936 0.000) 7.295 2.897 ( -2.032 -4.763 0.000) 5.178 2.925 ( 7.697 -0.379 0.000) 7.706 3.154 ( 2.345 5.933 0.000) 6.380 3.167 ( 1.033 1.764 0.000) 2.044 3.233 ( -9.724 1.974 0.000) 9.923 3.351 ( -1.161 -2.364 0.000) 2.634 3.511 ( 7.900 3.386 0.000) 8.595 3.753 ( -1.450 -5.234 0.000) 5.431 4.136 ( 1.500 3.440 0.000) 3.753 4.318 ( -0.575 0.725 0.000) 0.925 4.434 ( -2.459 -1.162 0.000) 2.720 4.582 ( 0.949 -1.021 0.000) 1.394 6.690 ( 1.670 -0.234 0.000) 1.687 6.707 ( 0.361 -0.012 0.000) 0.361 7.130 ( 1.341 1.707 0.000) 2.171 7.164 ( -0.776 0.182 0.000) 0.797 7.307 ( -1.296 0.709 0.000) 1.477 8.453 ( 0.992 -1.810 0.000) 2.064 8.596 ( -0.089 -0.083 0.000) 0.122 8.809 ( 0.201 -0.109 0.000) 0.228 13.500 ( 1.433 -0.961 0.000) 1.725 14.822 ( 0.145 0.088 0.000) 0.170 ======================= Grid point 13 (9/125) ======================= q-point: (-0.56 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 3.013 1.981 0.000) 3.606 1.201 ( -13.559 -7.718 0.000) 15.602 1.672 ( 5.622 6.913 0.000) 8.910 1.897 ( -1.132 0.646 0.000) 1.304 1.907 ( 4.561 2.442 0.000) 5.174 1.931 ( -0.737 0.026 0.000) 0.738 2.481 ( 0.676 0.316 0.000) 0.746 2.704 ( 2.292 -4.127 0.000) 4.721 2.902 ( -2.360 -6.261 0.000) 6.691 2.956 ( -8.084 0.534 0.000) 8.101 3.061 ( -4.631 -1.724 0.000) 4.941 3.138 ( 1.721 6.741 0.000) 6.958 3.234 ( 7.188 1.984 0.000) 7.457 3.366 ( 0.841 -1.753 0.000) 1.945 3.511 ( -4.666 2.947 0.000) 5.518 3.803 ( 2.967 -2.878 0.000) 4.134 4.089 ( -4.172 1.384 0.000) 4.396 4.242 ( -6.945 -2.467 0.000) 7.370 4.482 ( 5.677 0.878 0.000) 5.745 4.607 ( 1.568 0.246 0.000) 1.587 6.701 ( -0.907 0.337 0.000) 0.967 6.707 ( 0.049 -0.018 0.000) 0.052 7.111 ( -2.382 1.175 0.000) 2.655 7.156 ( -0.059 -0.224 0.000) 0.232 7.298 ( 0.813 0.088 0.000) 0.818 8.474 ( 0.012 -0.916 0.000) 0.916 8.598 ( 0.442 0.038 0.000) 0.444 8.814 ( 0.334 0.143 0.000) 0.363 13.532 ( 2.012 0.652 0.000) 2.115 14.818 ( -0.542 -0.104 0.000) 0.552 ======================= Grid point 14 (10/125) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( -11.998 -4.432 0.000) 12.791 1.045 ( -3.024 9.823 0.000) 10.278 1.687 ( -2.033 -2.494 0.000) 3.218 1.897 ( -1.420 -0.203 0.000) 1.434 1.923 ( 1.096 -2.959 0.000) 3.155 1.979 ( 6.821 7.724 0.000) 10.305 2.490 ( 0.846 0.880 0.000) 1.220 2.707 ( -10.502 -1.183 0.000) 10.569 2.767 ( -0.063 6.356 0.000) 6.357 2.911 ( -2.341 -6.538 0.000) 6.945 3.007 ( -7.511 -6.567 0.000) 9.977 3.116 ( 1.533 5.973 0.000) 6.166 3.304 ( -5.755 0.543 0.000) 5.781 3.401 ( 1.901 -0.468 0.000) 1.958 3.419 ( 4.667 1.100 0.000) 4.795 3.874 ( 4.175 1.804 0.000) 4.548 3.969 ( -8.972 -1.289 0.000) 9.064 4.159 ( -4.760 -3.184 0.000) 5.727 4.544 ( 0.941 0.301 0.000) 0.988 4.664 ( 5.698 0.114 0.000) 5.699 6.668 ( -2.084 0.856 0.000) 2.253 6.697 ( -1.078 0.145 0.000) 1.087 7.038 ( -4.981 -0.156 0.000) 4.984 7.164 ( 0.534 -0.700 0.000) 0.880 7.325 ( 1.970 0.283 0.000) 1.990 8.468 ( -1.043 0.009 0.000) 1.043 8.609 ( 0.744 0.159 0.000) 0.760 8.818 ( 0.372 0.470 0.000) 0.600 13.563 ( 3.038 2.688 0.000) 4.056 14.806 ( -0.991 -0.317 0.000) 1.041 ======================= Grid point 15 (11/125) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( -11.967 3.741 0.000) 12.538 0.860 ( -5.765 15.625 0.000) 16.655 1.559 ( -14.543 4.524 0.000) 15.231 1.855 ( -2.466 0.469 0.000) 2.510 1.992 ( 2.120 -4.925 0.000) 5.362 2.000 ( 0.893 4.908 0.000) 4.988 2.496 ( 0.723 1.232 0.000) 1.429 2.516 ( -6.394 0.386 0.000) 6.406 2.794 ( 3.654 1.129 0.000) 3.825 2.892 ( -8.935 -5.347 0.000) 10.413 2.923 ( -1.596 -5.558 0.000) 5.783 3.099 ( 1.225 4.459 0.000) 4.624 3.161 ( -7.718 -1.032 0.000) 7.786 3.435 ( 1.890 0.464 0.000) 1.947 3.541 ( 5.791 1.260 0.000) 5.926 3.790 ( -9.538 -1.800 0.000) 9.707 3.947 ( 4.355 2.009 0.000) 4.796 4.116 ( -3.801 -4.265 0.000) 5.712 4.537 ( -0.287 1.395 0.000) 1.424 4.778 ( 6.174 -1.010 0.000) 6.256 6.619 ( -2.295 1.164 0.000) 2.573 6.672 ( -1.411 0.255 0.000) 1.434 6.949 ( -5.859 -1.968 0.000) 6.181 7.182 ( 0.625 -0.960 0.000) 1.146 7.353 ( 1.657 1.098 0.000) 1.988 8.441 ( -1.682 0.363 0.000) 1.721 8.619 ( 0.589 0.347 0.000) 0.683 8.819 ( 0.298 0.722 0.000) 0.781 13.602 ( 5.043 4.982 0.000) 7.089 14.791 ( -1.016 -0.417 0.000) 1.099 ======================= Grid point 16 (12/125) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( -7.854 15.008 0.000) 16.938 0.616 ( -5.251 20.131 0.000) 20.805 1.097 ( -23.877 20.603 0.000) 31.537 1.812 ( -1.699 0.544 0.000) 1.783 1.915 ( -7.526 -1.351 0.000) 7.646 2.060 ( 1.124 -4.503 0.000) 4.641 2.496 ( 0.389 1.152 0.000) 1.216 2.541 ( 6.576 -2.896 0.000) 7.186 2.709 ( -11.604 -8.271 0.000) 14.250 2.941 ( -0.496 -3.449 0.000) 3.484 2.958 ( 10.400 3.302 0.000) 10.911 3.043 ( -7.221 -1.703 0.000) 7.419 3.088 ( 0.502 2.335 0.000) 2.388 3.457 ( 1.147 0.939 0.000) 1.482 3.462 ( -10.844 3.071 0.000) 11.270 3.772 ( 1.604 -6.264 0.000) 6.466 4.000 ( 3.234 2.394 0.000) 4.024 4.082 ( -3.256 -2.193 0.000) 3.926 4.521 ( 0.035 1.969 0.000) 1.970 4.903 ( 7.363 -1.444 0.000) 7.503 6.575 ( -1.471 1.144 0.000) 1.863 6.648 ( -0.954 0.303 0.000) 1.001 6.859 ( -6.784 -3.002 0.000) 7.419 7.199 ( 0.378 -0.956 0.000) 1.028 7.365 ( 1.040 1.820 0.000) 2.096 8.406 ( -1.927 0.088 0.000) 1.929 8.626 ( 0.543 0.341 0.000) 0.642 8.817 ( 0.150 0.782 0.000) 0.796 13.677 ( 9.015 6.415 0.000) 11.064 14.779 ( -0.599 -0.368 0.000) 0.703 ======================= Grid point 17 (13/125) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( -0.000 23.307 0.000) 23.307 0.384 ( -0.000 23.627 0.000) 23.627 0.544 ( -0.000 33.174 0.000) 33.174 1.793 ( -0.000 0.442 0.000) 0.442 1.843 ( 0.000 -2.087 0.000) 2.087 2.101 ( 0.000 -3.364 0.000) 3.364 2.492 ( -0.000 0.728 0.000) 0.728 2.588 ( 0.000 -6.472 0.000) 6.472 2.716 ( 0.000 -1.730 0.000) 1.730 2.950 ( 0.000 -1.217 0.000) 1.217 2.954 ( 0.000 -0.415 0.000) 0.415 3.078 ( -0.000 2.218 0.000) 2.218 3.083 ( 0.000 -0.371 0.000) 0.371 3.277 ( -0.000 2.946 0.000) 2.946 3.460 ( -0.000 1.019 0.000) 1.019 3.817 ( 0.000 -3.963 0.000) 3.963 4.017 ( -0.000 6.664 0.000) 6.664 4.037 ( 0.000 -2.547 0.000) 2.547 4.506 ( -0.000 1.947 0.000) 1.947 5.050 ( 0.000 -6.554 0.000) 6.554 6.554 ( -0.000 0.858 0.000) 0.858 6.636 ( -0.000 0.263 0.000) 0.263 6.766 ( -0.000 1.436 0.000) 1.436 7.209 ( 0.000 -0.736 0.000) 0.736 7.361 ( -0.000 1.666 0.000) 1.666 8.383 ( 0.000 -0.072 0.000) 0.072 8.634 ( 0.000 -0.235 0.000) 0.235 8.813 ( -0.000 0.621 0.000) 0.621 13.795 ( 0.000 -0.156 0.000) 0.156 14.776 ( 0.000 -0.256 0.000) 0.256 ======================= Grid point 20 (14/125) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 10.650 -0.000 0.000) 10.650 1.355 ( -14.886 0.000 0.000) 14.886 1.719 ( 16.750 -0.000 0.000) 16.750 1.795 ( 0.906 -0.000 0.000) 0.906 1.925 ( 1.092 -0.000 0.000) 1.092 1.987 ( -3.816 0.000 0.000) 3.816 2.472 ( 0.391 -0.000 0.000) 0.391 2.543 ( 1.719 -0.000 0.000) 1.719 2.855 ( -2.218 0.000 0.000) 2.218 2.922 ( 6.255 -0.000 0.000) 6.255 3.179 ( 1.978 -0.000 0.000) 1.978 3.214 ( 3.483 -0.000 0.000) 3.483 3.251 ( -10.272 0.000 0.000) 10.272 3.321 ( -2.229 0.000 0.000) 2.229 3.559 ( 11.017 -0.000 0.000) 11.017 3.690 ( -4.064 0.000 0.000) 4.064 4.171 ( 1.125 -0.000 0.000) 1.125 4.316 ( -5.966 0.000 0.000) 5.966 4.428 ( 2.063 -0.000 0.000) 2.063 4.572 ( 1.583 -0.000 0.000) 1.583 6.688 ( 1.792 -0.000 0.000) 1.792 6.707 ( 0.453 -0.000 0.000) 0.453 7.146 ( 1.004 -0.000 0.000) 1.004 7.165 ( -0.928 0.000 0.000) 0.928 7.315 ( -1.645 0.000 0.000) 1.645 8.436 ( 1.416 -0.000 0.000) 1.416 8.595 ( 0.011 -0.000 0.000) 0.011 8.808 ( 0.300 -0.000 0.000) 0.300 13.492 ( 2.224 -0.000 0.000) 2.224 14.823 ( 0.067 -0.000 0.000) 0.067 ======================= Grid point 21 (15/125) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 7.132 0.307 0.000) 7.139 1.118 ( -11.710 -2.650 0.000) 12.006 1.735 ( -4.588 1.422 0.000) 4.803 1.916 ( -2.897 1.170 0.000) 3.125 1.930 ( -0.745 -0.107 0.000) 0.753 1.967 ( 11.270 3.522 0.000) 11.808 2.485 ( 1.004 0.156 0.000) 1.016 2.627 ( 4.611 -3.810 0.000) 5.981 2.824 ( -2.538 -2.847 0.000) 3.814 2.947 ( -3.021 -0.810 0.000) 3.128 3.058 ( -10.612 0.358 0.000) 10.618 3.241 ( 1.679 5.855 0.000) 6.091 3.261 ( 6.752 1.058 0.000) 6.835 3.320 ( 0.843 -3.970 0.000) 4.059 3.565 ( -7.356 2.940 0.000) 7.922 3.747 ( 7.040 -3.094 0.000) 7.690 4.114 ( -5.598 1.199 0.000) 5.725 4.213 ( -6.011 -1.059 0.000) 6.104 4.490 ( 3.974 0.223 0.000) 3.980 4.608 ( 2.224 -0.044 0.000) 2.225 6.705 ( -0.489 0.187 0.000) 0.523 6.707 ( 0.046 -0.063 0.000) 0.077 7.132 ( -2.559 0.928 0.000) 2.722 7.153 ( -0.356 -0.085 0.000) 0.366 7.300 ( 0.589 0.108 0.000) 0.598 8.458 ( 0.485 -0.759 0.000) 0.900 8.599 ( 0.439 0.001 0.000) 0.439 8.815 ( 0.518 0.056 0.000) 0.521 13.538 ( 3.011 0.187 0.000) 3.017 14.817 ( -0.675 -0.040 0.000) 0.676 ======================= Grid point 22 (16/125) ======================= q-point: (-0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -3.841 -0.320 0.000) 3.854 1.170 ( 1.558 5.487 0.000) 5.704 1.638 ( -6.434 -3.005 0.000) 7.101 1.882 ( -0.246 -0.735 0.000) 0.775 1.907 ( -1.840 -0.013 0.000) 1.840 2.081 ( 5.356 4.809 0.000) 7.198 2.502 ( 1.261 0.637 0.000) 1.413 2.689 ( -3.584 -0.880 0.000) 3.690 2.811 ( -2.557 -5.214 0.000) 5.807 2.844 ( -2.848 3.039 0.000) 4.165 2.921 ( -7.651 -4.038 0.000) 8.651 3.214 ( 0.976 5.777 0.000) 5.859 3.315 ( -7.108 0.628 0.000) 7.136 3.378 ( 2.334 -2.272 0.000) 3.257 3.439 ( 3.181 1.339 0.000) 3.451 3.874 ( 4.921 -1.018 0.000) 5.026 3.978 ( -7.909 1.405 0.000) 8.033 4.127 ( -4.502 -1.058 0.000) 4.625 4.539 ( 0.924 -0.750 0.000) 1.190 4.657 ( 3.302 -0.655 0.000) 3.366 6.681 ( -1.667 0.693 0.000) 1.805 6.698 ( -1.083 -0.037 0.000) 1.083 7.050 ( -5.201 1.155 0.000) 5.328 7.155 ( 0.262 -0.456 0.000) 0.526 7.331 ( 2.582 0.334 0.000) 2.603 8.460 ( -0.977 -0.755 0.000) 1.235 8.609 ( 0.658 -0.063 0.000) 0.661 8.824 ( 0.588 0.304 0.000) 0.662 13.594 ( 3.938 1.287 0.000) 4.143 14.802 ( -1.095 -0.196 0.000) 1.112 ======================= Grid point 23 (17/125) ======================= q-point: (-0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.425 9.970 0.000) 9.979 1.086 ( -2.428 12.178 0.000) 12.417 1.555 ( -7.264 -4.078 0.000) 8.331 1.863 ( -2.289 0.417 0.000) 2.326 1.922 ( 1.681 -3.627 0.000) 3.997 2.060 ( -5.459 1.952 0.000) 5.797 2.516 ( 1.069 1.249 0.000) 1.644 2.544 ( -6.993 2.261 0.000) 7.349 2.754 ( -10.962 -2.500 0.000) 11.243 2.817 ( -1.998 -6.741 0.000) 7.031 2.893 ( 5.343 2.453 0.000) 5.879 3.139 ( -9.078 -1.480 0.000) 9.198 3.187 ( 1.082 5.703 0.000) 5.805 3.431 ( 2.052 -1.003 0.000) 2.284 3.559 ( 7.566 0.930 0.000) 7.623 3.773 ( -11.579 -0.421 0.000) 11.587 3.987 ( 5.469 2.442 0.000) 5.990 4.073 ( -2.358 -1.514 0.000) 2.802 4.542 ( -0.805 -0.971 0.000) 1.261 4.732 ( 3.105 -3.411 0.000) 4.612 6.639 ( -2.007 1.240 0.000) 2.359 6.674 ( -1.424 0.014 0.000) 1.424 6.945 ( -5.358 0.913 0.000) 5.436 7.167 ( 0.468 -0.844 0.000) 0.966 7.373 ( 2.601 1.221 0.000) 2.873 8.438 ( -2.007 -0.603 0.000) 2.096 8.620 ( 0.367 -0.161 0.000) 0.400 8.830 ( 0.478 0.626 0.000) 0.787 13.658 ( 4.969 2.323 0.000) 5.485 14.784 ( -1.033 -0.334 0.000) 1.086 ======================= Grid point 24 (18/125) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 2.213 18.918 0.000) 19.047 0.918 ( -2.707 17.348 0.000) 17.558 1.366 ( -12.155 11.817 0.000) 16.952 1.822 ( -1.613 0.610 0.000) 1.725 1.891 ( -10.377 -1.207 0.000) 10.447 1.984 ( 1.237 -4.675 0.000) 4.836 2.477 ( -2.384 -4.572 0.000) 5.156 2.519 ( 0.564 1.659 0.000) 1.752 2.607 ( -6.094 -4.726 0.000) 7.712 2.847 ( -0.997 -7.264 0.000) 7.332 2.996 ( 3.360 0.633 0.000) 3.419 3.031 ( -0.136 1.625 0.000) 1.630 3.159 ( 0.741 5.543 0.000) 5.592 3.464 ( 1.161 -0.137 0.000) 1.169 3.515 ( -11.047 3.237 0.000) 11.511 3.714 ( 4.379 -1.774 0.000) 4.725 4.000 ( -2.172 -1.383 0.000) 2.575 4.105 ( 4.829 3.357 0.000) 5.881 4.537 ( -0.492 -0.738 0.000) 0.887 4.818 ( 2.086 -6.905 0.000) 7.213 6.597 ( -1.347 1.500 0.000) 2.016 6.652 ( -0.952 0.148 0.000) 0.963 6.852 ( -3.989 1.158 0.000) 4.154 7.182 ( 0.315 -1.080 0.000) 1.125 7.398 ( 1.655 2.128 0.000) 2.696 8.403 ( -2.138 -0.390 0.000) 2.173 8.625 ( 0.095 -0.261 0.000) 0.278 8.831 ( 0.246 0.875 0.000) 0.909 13.734 ( 5.331 1.852 0.000) 5.644 14.773 ( -0.572 -0.388 0.000) 0.691 ======================= Grid point 25 (19/125) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -0.000 20.968 0.000) 20.968 0.738 ( -0.000 20.737 0.000) 20.737 1.029 ( -0.000 27.386 0.000) 27.386 1.802 ( 0.000 -2.066 0.000) 2.066 1.802 ( 0.000 -0.091 0.000) 0.091 2.033 ( 0.000 -4.814 0.000) 4.814 2.478 ( 0.000 -6.933 0.000) 6.933 2.511 ( -0.000 1.620 0.000) 1.620 2.645 ( 0.000 -6.900 0.000) 6.900 2.894 ( 0.000 -6.533 0.000) 6.533 2.942 ( -0.000 0.665 0.000) 0.665 3.115 ( -0.000 2.316 0.000) 2.316 3.124 ( -0.000 4.891 0.000) 4.891 3.339 ( -0.000 4.382 0.000) 4.382 3.473 ( -0.000 0.487 0.000) 0.487 3.773 ( 0.000 -1.536 0.000) 1.536 3.991 ( 0.000 -2.878 0.000) 2.878 4.117 ( -0.000 5.738 0.000) 5.738 4.534 ( -0.000 0.798 0.000) 0.798 4.912 ( 0.000 -9.960 0.000) 9.960 6.572 ( -0.000 1.447 0.000) 1.447 6.641 ( -0.000 0.270 0.000) 0.270 6.796 ( -0.000 2.238 0.000) 2.238 7.194 ( 0.000 -1.118 0.000) 1.118 7.395 ( -0.000 2.417 0.000) 2.417 8.382 ( 0.000 -0.139 0.000) 0.139 8.629 ( 0.000 -0.367 0.000) 0.367 8.826 ( -0.000 0.937 0.000) 0.937 13.791 ( 0.000 -0.239 0.000) 0.239 14.771 ( 0.000 -0.393 0.000) 0.393 ======================= Grid point 30 (20/125) ======================= q-point: (-0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 0.095 -0.000 0.000) 0.095 1.213 ( 3.542 -0.000 0.000) 3.542 1.611 ( -8.347 0.000 0.000) 8.347 1.879 ( -1.212 0.000 0.000) 1.212 1.907 ( -1.864 0.000 0.000) 1.864 2.121 ( 2.865 -0.000 0.000) 2.865 2.508 ( 1.428 -0.000 0.000) 1.428 2.682 ( 0.267 -0.000 0.000) 0.267 2.766 ( -2.622 0.000 0.000) 2.622 2.870 ( -4.900 0.000 0.000) 4.900 2.884 ( -5.878 0.000 0.000) 5.878 3.274 ( -0.343 0.000 0.000) 0.343 3.321 ( -7.940 0.000 0.000) 7.940 3.346 ( 3.580 -0.000 0.000) 3.580 3.453 ( 2.438 -0.000 0.000) 2.438 3.863 ( 4.917 -0.000 0.000) 4.917 3.991 ( -6.998 0.000 0.000) 6.998 4.120 ( -4.346 0.000 0.000) 4.346 4.531 ( 0.555 -0.000 0.000) 0.555 4.651 ( 2.500 -0.000 0.000) 2.500 6.687 ( -1.405 0.000 0.000) 1.405 6.697 ( -1.180 0.000 0.000) 1.180 7.061 ( -5.316 0.000 0.000) 5.316 7.151 ( 0.153 -0.000 0.000) 0.153 7.334 ( 2.831 -0.000 0.000) 2.831 8.452 ( -0.859 0.000 0.000) 0.859 8.609 ( 0.599 -0.000 0.000) 0.599 8.827 ( 0.672 -0.000 0.000) 0.672 13.604 ( 4.181 -0.000 0.000) 4.181 14.800 ( -1.134 0.000 0.000) 1.134 ======================= Grid point 32 (21/125) ======================= q-point: (-0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 10.256 6.774 0.000) 12.291 1.224 ( -0.311 4.621 0.000) 4.631 1.473 ( -7.949 -4.499 0.000) 9.134 1.868 ( -2.180 0.223 0.000) 2.191 1.883 ( 0.969 -1.221 0.000) 1.559 2.068 ( -8.086 -0.169 0.000) 8.088 2.531 ( 1.316 0.528 0.000) 1.417 2.556 ( -10.303 -0.346 0.000) 10.309 2.735 ( -2.154 -3.010 0.000) 3.701 2.760 ( -8.549 1.714 0.000) 8.719 2.922 ( 6.815 0.914 0.000) 6.876 3.120 ( -9.537 -0.741 0.000) 9.566 3.261 ( 0.454 3.038 0.000) 3.072 3.409 ( 2.562 -1.303 0.000) 2.875 3.571 ( 7.851 0.500 0.000) 7.866 3.770 ( -11.148 -0.073 0.000) 11.148 4.018 ( 5.670 1.422 0.000) 5.846 4.056 ( -2.340 -0.874 0.000) 2.498 4.516 ( -2.463 -1.473 0.000) 2.870 4.697 ( 2.194 -0.981 0.000) 2.403 6.656 ( -1.690 0.804 0.000) 1.871 6.672 ( -1.562 -0.306 0.000) 1.592 6.961 ( -5.227 0.711 0.000) 5.275 7.158 ( 0.368 -0.334 0.000) 0.497 7.387 ( 3.124 0.517 0.000) 3.167 8.428 ( -1.902 -0.388 0.000) 1.941 8.617 ( 0.274 -0.112 0.000) 0.296 8.837 ( 0.593 0.245 0.000) 0.642 13.681 ( 4.606 0.649 0.000) 4.652 14.781 ( -1.046 -0.128 0.000) 1.054 ======================= Grid point 33 (22/125) ======================= q-point: (-0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 3.489 16.130 0.000) 16.503 1.144 ( -1.413 10.472 0.000) 10.567 1.450 ( 1.159 -0.817 0.000) 1.418 1.830 ( -1.550 0.396 0.000) 1.600 1.880 ( -11.639 -0.404 0.000) 11.646 1.923 ( 1.219 -2.813 0.000) 3.066 2.410 ( -7.007 -3.438 0.000) 7.805 2.543 ( 0.743 1.188 0.000) 1.401 2.560 ( -10.097 -1.343 0.000) 10.186 2.739 ( -1.159 -5.546 0.000) 5.666 3.014 ( 0.046 2.111 0.000) 2.111 3.061 ( 6.052 1.344 0.000) 6.200 3.241 ( 0.513 4.333 0.000) 4.364 3.453 ( 1.315 -1.084 0.000) 1.704 3.555 ( -10.964 1.720 0.000) 11.098 3.701 ( 5.887 -0.108 0.000) 5.888 3.987 ( -3.103 -0.015 0.000) 3.103 4.146 ( 6.572 1.331 0.000) 6.705 4.486 ( -3.116 -4.803 0.000) 5.725 4.740 ( 1.096 -2.427 0.000) 2.663 6.620 ( -1.194 1.377 0.000) 1.823 6.651 ( -0.997 -0.300 0.000) 1.042 6.875 ( -3.254 1.339 0.000) 3.519 7.168 ( 0.263 -0.702 0.000) 0.749 7.427 ( 1.985 1.370 0.000) 2.412 8.396 ( -1.839 -0.361 0.000) 1.874 8.621 ( 0.012 -0.242 0.000) 0.242 8.843 ( 0.328 0.563 0.000) 0.652 13.751 ( 3.632 0.525 0.000) 3.669 14.767 ( -0.574 -0.250 0.000) 0.626 ======================= Grid point 34 (23/125) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -0.000 15.135 0.000) 15.135 1.027 ( -0.000 16.084 0.000) 16.084 1.389 ( -0.000 17.496 0.000) 17.496 1.761 ( 0.000 -2.096 0.000) 2.096 1.812 ( -0.000 0.571 0.000) 0.571 1.961 ( 0.000 -3.918 0.000) 3.918 2.379 ( 0.000 -5.336 0.000) 5.336 2.518 ( 0.000 -8.410 0.000) 8.410 2.538 ( -0.000 1.646 0.000) 1.646 2.780 ( 0.000 -7.053 0.000) 7.053 2.977 ( -0.000 3.509 0.000) 3.509 3.147 ( -0.000 1.653 0.000) 1.653 3.209 ( -0.000 5.168 0.000) 5.168 3.403 ( -0.000 3.449 0.000) 3.449 3.472 ( 0.000 -0.647 0.000) 0.647 3.763 ( 0.000 -0.002 0.000) 0.002 3.956 ( 0.000 -1.247 0.000) 1.247 4.193 ( -0.000 3.715 0.000) 3.715 4.501 ( 0.000 -5.635 0.000) 5.635 4.779 ( 0.000 -5.423 0.000) 5.423 6.597 ( -0.000 1.587 0.000) 1.587 6.643 ( 0.000 -0.076 0.000) 0.076 6.831 ( -0.000 2.009 0.000) 2.009 7.177 ( 0.000 -0.975 0.000) 0.975 7.432 ( -0.000 2.010 0.000) 2.010 8.379 ( 0.000 -0.154 0.000) 0.154 8.623 ( 0.000 -0.331 0.000) 0.331 8.840 ( -0.000 0.811 0.000) 0.811 13.788 ( 0.000 -0.210 0.000) 0.210 14.765 ( 0.000 -0.345 0.000) 0.345 ======================= Grid point 41 (24/125) ======================= q-point: (-0.56 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( -0.944 0.000 0.000) 0.944 1.305 ( -6.779 0.000 0.000) 6.779 1.391 ( 16.436 -0.000 0.000) 16.436 1.834 ( -1.533 0.000 0.000) 1.533 1.876 ( -11.261 0.000 0.000) 11.261 1.900 ( 1.167 -0.000 0.000) 1.167 2.381 ( -7.561 0.000 0.000) 7.561 2.552 ( -14.159 0.000 0.000) 14.159 2.553 ( 0.819 -0.000 0.000) 0.819 2.692 ( -1.234 0.000 0.000) 1.234 3.041 ( -0.472 0.000 0.000) 0.472 3.069 ( 8.265 -0.000 0.000) 8.265 3.280 ( 0.308 -0.000 0.000) 0.308 3.441 ( 1.487 -0.000 0.000) 1.487 3.569 ( -10.778 0.000 0.000) 10.778 3.702 ( 6.242 -0.000 0.000) 6.242 3.991 ( -3.214 0.000 0.000) 3.214 4.151 ( 7.058 -0.000 0.000) 7.058 4.439 ( -4.923 0.000 0.000) 4.923 4.725 ( 1.327 -0.000 0.000) 1.327 6.636 ( -1.032 0.000 0.000) 1.032 6.644 ( -1.118 0.000 0.000) 1.118 6.887 ( -3.171 0.000 0.000) 3.171 7.162 ( 0.244 -0.000 0.000) 0.244 7.438 ( 2.084 -0.000 0.000) 2.084 8.393 ( -1.658 0.000 0.000) 1.658 8.619 ( 0.007 -0.000 0.000) 0.007 8.847 ( 0.360 -0.000 0.000) 0.360 13.755 ( 3.169 -0.000 0.000) 3.169 14.765 ( -0.578 0.000 0.000) 0.578 ======================= Grid point 43 (25/125) ======================= q-point: (-0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( -0.000 5.805 0.000) 5.805 1.214 ( -0.000 6.575 0.000) 6.575 1.573 ( -0.000 5.759 0.000) 5.759 1.739 ( 0.000 -0.729 0.000) 0.729 1.818 ( -0.000 0.222 0.000) 0.222 1.917 ( 0.000 -1.472 0.000) 1.472 2.319 ( 0.000 -2.027 0.000) 2.027 2.410 ( 0.000 -4.142 0.000) 4.142 2.558 ( -0.000 0.696 0.000) 0.696 2.694 ( 0.000 -3.165 0.000) 3.165 3.033 ( -0.000 2.550 0.000) 2.550 3.165 ( -0.000 0.584 0.000) 0.584 3.273 ( -0.000 2.435 0.000) 2.435 3.441 ( -0.000 1.244 0.000) 1.244 3.458 ( 0.000 -0.774 0.000) 0.774 3.766 ( -0.000 0.202 0.000) 0.202 3.952 ( -0.000 0.366 0.000) 0.366 4.233 ( -0.000 1.270 0.000) 1.270 4.393 ( 0.000 -5.314 0.000) 5.314 4.739 ( 0.000 -0.629 0.000) 0.629 6.620 ( -0.000 1.189 0.000) 1.189 6.638 ( 0.000 -0.592 0.000) 0.592 6.855 ( -0.000 0.805 0.000) 0.805 7.166 ( 0.000 -0.383 0.000) 0.383 7.454 ( -0.000 0.768 0.000) 0.768 8.377 ( 0.000 -0.070 0.000) 0.070 8.619 ( 0.000 -0.133 0.000) 0.133 8.849 ( -0.000 0.317 0.000) 0.317 13.785 ( 0.000 -0.083 0.000) 0.083 14.761 ( 0.000 -0.136 0.000) 0.136 ======================= Grid point 85 (26/125) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.280 ( 0.000 0.000 14.783) 14.783 0.449 ( 0.000 0.000 24.013) 24.013 0.779 ( 0.000 0.000 40.214) 40.214 1.749 ( 0.000 0.000 -3.672) 3.672 1.907 ( 0.000 0.000 4.208) 4.208 2.274 ( 0.000 0.000 -2.888) 2.888 2.537 ( 0.000 0.000 -0.945) 0.945 2.632 ( 0.000 0.000 -10.800) 10.800 2.638 ( 0.000 0.000 -1.842) 1.842 2.736 ( 0.000 0.000 2.271) 2.271 3.078 ( 0.000 0.000 8.447) 8.447 3.097 ( 0.000 0.000 3.911) 3.911 3.249 ( 0.000 0.000 -0.441) 0.441 3.377 ( 0.000 0.000 -1.003) 1.003 3.415 ( 0.000 0.000 -3.399) 3.399 3.863 ( 0.000 0.000 -1.534) 1.534 3.920 ( 0.000 0.000 -1.378) 1.378 4.063 ( 0.000 0.000 0.398) 0.398 4.404 ( 0.000 0.000 -2.493) 2.493 4.506 ( 0.000 0.000 -6.894) 6.894 6.520 ( 0.000 0.000 -6.397) 6.397 6.537 ( 0.000 0.000 -1.019) 1.019 6.941 ( 0.000 0.000 13.835) 13.835 7.249 ( 0.000 0.000 3.356) 3.356 7.350 ( 0.000 0.000 0.389) 0.389 8.360 ( 0.000 0.000 -2.514) 2.514 8.598 ( 0.000 0.000 -0.121) 0.121 8.866 ( 0.000 0.000 -1.848) 1.848 13.457 ( 0.000 0.000 4.426) 4.426 14.736 ( 0.000 0.000 -4.422) 4.422 ======================= Grid point 86 (27/125) ======================= q-point: ( 0.11 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 18.697 10.445 15.697) 26.554 0.715 ( 19.418 -6.461 14.078) 24.840 0.938 ( 13.941 -17.517 25.153) 33.673 1.775 ( 2.506 -0.275 -3.073) 3.975 1.942 ( 2.783 0.531 2.950) 4.090 2.201 ( -4.783 2.919 1.741) 5.867 2.476 ( -2.610 2.906 -1.786) 4.295 2.537 ( -5.626 -3.486 -1.880) 6.880 2.734 ( 9.139 3.954 -6.798) 12.057 2.825 ( 3.515 -0.440 -4.935) 6.075 2.947 ( -9.432 -2.359 2.479) 10.034 3.099 ( 3.531 4.062 7.483) 9.217 3.274 ( -3.357 0.386 4.568) 5.682 3.412 ( -1.152 -1.538 -2.591) 3.226 3.442 ( 9.652 -1.140 0.985) 9.769 3.845 ( -1.573 6.277 -4.267) 7.751 3.929 ( -1.989 -3.985 -3.734) 5.812 4.139 ( 8.297 5.411 -3.103) 10.380 4.420 ( 0.595 -1.994 -4.097) 4.595 4.539 ( -0.126 -7.771 -9.465) 12.247 6.535 ( 1.901 0.949 -6.026) 6.390 6.557 ( 1.532 -1.074 -1.956) 2.707 7.007 ( 5.916 0.312 10.165) 11.766 7.247 ( -0.515 -0.347 3.314) 3.371 7.349 ( -0.291 -0.382 0.314) 0.573 8.364 ( 0.471 -0.383 -2.564) 2.635 8.599 ( -0.040 -0.294 -0.288) 0.413 8.847 ( -1.326 0.570 -0.417) 1.502 13.482 ( -0.138 -4.997 2.751) 5.706 14.737 ( 0.446 0.521 -4.612) 4.663 ======================= Grid point 87 (28/125) ======================= q-point: ( 0.22 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 17.677 6.732 13.023) 22.965 0.990 ( 10.043 -6.440 18.000) 21.595 1.424 ( 19.906 -11.742 2.551) 23.252 1.828 ( 2.796 -0.242 -2.208) 3.571 1.912 ( -7.642 -1.805 -0.530) 7.870 2.100 ( -3.928 2.932 2.109) 5.336 2.460 ( 1.640 1.205 -1.765) 2.694 2.539 ( 5.230 -0.527 0.615) 5.292 2.757 ( -6.888 -1.178 0.544) 7.009 2.852 ( 6.054 3.021 -6.401) 9.314 2.948 ( 3.495 -3.772 -4.674) 6.949 3.124 ( 4.382 7.117 4.337) 9.416 3.256 ( 1.349 -0.294 4.354) 4.568 3.399 ( -1.757 -1.956 -1.829) 3.203 3.538 ( -3.065 -1.524 1.787) 3.862 3.796 ( 1.579 1.011 -1.884) 2.658 3.926 ( 1.529 0.023 -2.482) 2.915 4.193 ( 4.625 8.475 -3.162) 10.159 4.449 ( 0.806 -1.933 -4.893) 5.322 4.581 ( -2.652 -6.857 -10.283) 12.641 6.568 ( 2.524 0.890 -5.825) 6.411 6.601 ( 2.319 -1.102 -2.080) 3.305 7.102 ( 5.174 1.371 9.024) 10.492 7.234 ( -1.011 0.031 3.477) 3.621 7.345 ( -0.555 -0.085 0.243) 0.612 8.385 ( 1.073 -1.296 -3.002) 3.442 8.600 ( -0.189 -0.353 -0.480) 0.625 8.823 ( -0.952 0.118 0.001) 0.959 13.514 ( -0.627 -4.611 2.261) 5.174 14.744 ( 0.823 0.670 -5.203) 5.310 ======================= Grid point 88 (29/125) ======================= q-point: ( 0.33 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 12.065 0.005 14.855) 19.137 1.198 ( 11.312 2.026 8.671) 14.396 1.694 ( -0.680 0.298 -0.874) 1.147 1.762 ( -5.932 -8.103 -5.264) 11.338 1.878 ( 2.082 0.363 -1.904) 2.844 2.023 ( -2.170 2.791 2.153) 4.139 2.463 ( -0.498 -0.388 -1.531) 1.656 2.681 ( 1.918 -4.853 2.304) 5.704 2.733 ( 8.327 0.286 0.316) 8.338 2.909 ( 2.188 -0.545 -3.951) 4.549 3.020 ( 2.192 0.747 -4.738) 5.273 3.147 ( 3.168 5.762 2.579) 7.063 3.324 ( 5.148 0.032 0.967) 5.238 3.383 ( -1.996 -1.094 -0.983) 2.479 3.418 ( -6.879 -0.578 1.210) 7.008 3.822 ( -1.308 -4.238 0.023) 4.435 4.009 ( 7.621 3.075 -1.017) 8.281 4.201 ( 3.459 6.109 -3.167) 7.702 4.468 ( -1.316 -1.803 -5.315) 5.765 4.556 ( -3.657 -3.447 -7.262) 8.832 6.605 ( 2.157 0.577 -5.854) 6.265 6.650 ( 2.152 -0.914 -1.749) 2.920 7.170 ( 3.588 0.825 9.050) 9.770 7.214 ( -0.961 0.391 3.822) 3.961 7.328 ( -1.078 0.555 0.594) 1.350 8.417 ( 1.137 -1.401 -3.260) 3.726 8.597 ( -0.351 -0.226 -0.507) 0.657 8.811 ( -0.509 -0.123 -0.446) 0.688 13.533 ( -0.530 -2.844 2.506) 3.828 14.753 ( 0.753 0.553 -5.764) 5.839 ======================= Grid point 89 (30/125) ======================= q-point: ( 0.44 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 3.712 -2.591 17.523) 18.098 1.363 ( 12.530 9.399 1.726) 15.758 1.544 ( -12.195 -7.748 0.355) 14.453 1.771 ( -0.537 0.008 -6.999) 7.020 1.905 ( 0.933 -0.152 -2.335) 2.519 1.970 ( -1.190 2.129 1.545) 2.887 2.458 ( -0.277 -0.251 -1.769) 1.808 2.725 ( 0.101 -3.201 1.478) 3.527 2.918 ( 5.751 -1.070 -1.967) 6.172 2.961 ( 5.709 -1.519 -0.532) 5.931 3.030 ( 0.789 2.001 -3.392) 4.017 3.135 ( -0.063 3.550 1.714) 3.942 3.219 ( -8.956 0.005 0.317) 8.961 3.376 ( -0.494 -0.842 0.096) 0.980 3.479 ( 4.849 -0.548 -0.689) 4.928 3.824 ( -0.906 -1.701 0.827) 2.097 4.091 ( 2.937 1.482 -0.068) 3.291 4.236 ( 4.305 2.869 -5.045) 7.226 4.405 ( -5.415 -1.589 -4.933) 7.496 4.549 ( 0.107 -0.969 -4.856) 4.952 6.630 ( 0.850 0.189 -5.819) 5.884 6.684 ( 0.898 -0.371 -1.588) 1.862 7.194 ( -0.345 0.174 3.427) 3.449 7.222 ( 1.822 0.021 9.730) 9.899 7.301 ( -1.120 0.582 0.533) 1.370 8.441 ( 0.514 -0.595 -3.337) 3.428 8.593 ( -0.217 -0.056 -0.425) 0.480 8.806 ( -0.163 -0.075 -0.769) 0.790 13.542 ( -0.193 -0.950 2.622) 2.796 14.760 ( 0.299 0.216 -6.075) 6.086 ======================= Grid point 95 (31/125) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 6.984 -0.000 28.177) 29.029 0.991 ( 20.967 -0.000 7.267) 22.190 1.287 ( 24.982 -0.000 2.624) 25.120 1.826 ( 2.797 -0.000 -2.067) 3.477 1.896 ( -8.799 0.000 0.503) 8.813 2.126 ( -4.345 0.000 1.611) 4.635 2.472 ( -1.010 0.000 -0.544) 1.147 2.534 ( 8.521 -0.000 -0.854) 8.563 2.755 ( -9.212 0.000 2.847) 9.641 2.860 ( 0.631 -0.000 -3.938) 3.988 2.927 ( 9.638 -0.000 -9.312) 13.402 3.190 ( 3.188 -0.000 6.454) 7.199 3.252 ( 2.101 -0.000 3.334) 3.941 3.378 ( -1.891 0.000 -2.923) 3.481 3.524 ( -0.885 0.000 1.620) 1.846 3.803 ( -4.195 0.000 -0.945) 4.300 3.933 ( 4.649 -0.000 -5.377) 7.108 4.307 ( 5.105 -0.000 -8.245) 9.698 4.418 ( -0.080 0.000 -1.669) 1.671 4.493 ( -0.935 0.000 -7.432) 7.491 6.578 ( 2.296 -0.000 -6.579) 6.968 6.589 ( 2.549 -0.000 -1.065) 2.762 7.117 ( 5.276 -0.000 7.105) 8.850 7.233 ( -0.882 0.000 3.220) 3.339 7.345 ( -0.100 0.000 0.088) 0.133 8.372 ( 0.784 -0.000 -2.204) 2.340 8.597 ( -0.110 0.000 -0.178) 0.210 8.825 ( -1.180 0.000 0.145) 1.189 13.473 ( 0.858 -0.000 3.972) 4.063 14.749 ( 0.703 -0.000 -4.969) 5.019 ======================= Grid point 96 (32/125) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 7.617 -3.151 22.501) 23.963 1.313 ( 17.687 6.983 2.097) 19.131 1.646 ( 9.248 -5.310 -3.104) 11.106 1.678 ( -11.708 -1.478 0.180) 11.802 1.883 ( 2.661 0.209 -1.140) 2.903 2.057 ( -2.572 1.237 0.974) 3.015 2.455 ( -1.036 -0.382 -1.433) 1.809 2.629 ( -4.126 -1.473 3.796) 5.797 2.738 ( 12.032 0.218 -0.197) 12.036 2.869 ( -0.353 -2.220 -2.625) 3.456 3.062 ( 6.020 2.297 -6.828) 9.389 3.201 ( -0.913 1.232 3.193) 3.543 3.338 ( 3.332 0.972 -1.378) 3.735 3.363 ( 4.064 -1.119 -0.061) 4.215 3.425 ( -8.474 1.146 0.811) 8.589 3.761 ( -1.730 -2.693 0.331) 3.218 4.049 ( 7.635 1.586 -2.463) 8.178 4.310 ( 0.845 7.217 -3.925) 8.258 4.419 ( -3.033 -4.913 -4.364) 7.238 4.500 ( 0.126 -2.370 -6.638) 7.050 6.614 ( 1.866 0.437 -5.840) 6.146 6.638 ( 2.519 -0.505 -1.360) 2.907 7.186 ( 3.031 0.786 7.287) 7.931 7.216 ( -1.033 -0.084 3.301) 3.460 7.339 ( -0.493 0.582 0.696) 1.033 8.394 ( 1.212 -1.022 -2.313) 2.804 8.594 ( -0.205 -0.109 -0.282) 0.366 8.810 ( -0.554 -0.052 -0.228) 0.601 13.497 ( 1.062 -1.352 3.372) 3.786 14.760 ( 0.528 0.230 -5.499) 5.529 ======================= Grid point 97 (33/125) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 5.960 -3.808 17.677) 19.039 1.384 ( -11.741 -5.283 -0.972) 12.912 1.580 ( 10.268 10.139 0.894) 14.458 1.767 ( 1.300 -1.267 -5.763) 6.042 1.912 ( 1.081 1.108 -1.371) 2.068 2.009 ( -2.127 1.920 1.812) 3.390 2.447 ( -0.463 -1.145 -2.256) 2.572 2.643 ( 1.718 -5.341 3.157) 6.438 2.872 ( -0.403 -3.804 -1.908) 4.275 2.930 ( 6.934 -0.774 0.084) 6.978 3.112 ( 3.068 5.527 -3.722) 7.336 3.169 ( -0.138 0.930 -0.049) 0.941 3.241 ( -10.110 1.947 0.754) 10.323 3.347 ( -0.179 -2.446 -0.289) 2.470 3.504 ( 7.981 3.335 -0.834) 8.690 3.766 ( -1.162 -4.828 1.309) 5.136 4.127 ( 1.982 2.509 -0.979) 3.344 4.273 ( -1.678 1.461 -4.643) 5.149 4.384 ( -1.453 -0.858 -4.440) 4.750 4.530 ( 1.423 -1.170 -5.012) 5.340 6.634 ( 0.622 0.302 -5.738) 5.779 6.678 ( 1.424 -0.322 -1.458) 2.064 7.196 ( -0.655 0.138 3.273) 3.340 7.226 ( 1.698 0.298 7.776) 7.965 7.316 ( -1.344 1.039 1.584) 2.323 8.425 ( 0.962 -1.209 -2.747) 3.152 8.592 ( -0.104 -0.045 -0.365) 0.382 8.805 ( -0.070 -0.068 -0.681) 0.688 13.527 ( 1.292 -0.779 2.889) 3.259 14.763 ( -0.027 0.151 -5.955) 5.957 ======================= Grid point 98 (34/125) ======================= q-point: (-0.56 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -12.375 -7.040 2.579) 14.469 1.285 ( 1.154 -1.341 13.560) 13.675 1.657 ( 3.439 3.814 -0.673) 5.180 1.804 ( 5.589 5.386 -4.988) 9.226 1.909 ( -0.575 0.402 -1.986) 2.106 1.963 ( -0.432 1.282 1.300) 1.876 2.454 ( 0.266 -0.813 -2.490) 2.633 2.719 ( 2.017 -3.123 1.415) 3.978 2.879 ( -2.682 -5.124 -1.991) 6.117 2.959 ( -8.059 0.337 0.268) 8.071 3.078 ( -4.997 -2.645 1.609) 5.878 3.092 ( 1.665 5.930 -4.083) 7.390 3.238 ( 7.879 1.881 -0.093) 8.100 3.372 ( 1.209 -1.159 0.639) 1.792 3.519 ( -3.199 4.143 0.647) 5.274 3.809 ( 2.240 -3.312 0.513) 4.031 4.089 ( -4.130 1.101 -0.081) 4.275 4.194 ( -6.205 -2.227 -4.895) 8.212 4.428 ( 4.972 1.131 -4.951) 7.108 4.559 ( 1.326 0.270 -4.755) 4.944 6.629 ( -1.028 0.089 -5.961) 6.049 6.689 ( -0.354 0.195 -1.665) 1.714 7.191 ( 0.087 -0.194 3.383) 3.389 7.228 ( -1.719 0.742 10.295) 10.464 7.298 ( 0.692 0.066 0.049) 0.697 8.440 ( -0.076 -0.556 -3.207) 3.256 8.593 ( 0.294 0.026 -0.469) 0.554 8.807 ( 0.277 0.045 -0.878) 0.922 13.554 ( 1.706 0.621 2.476) 3.070 14.757 ( -0.661 -0.176 -6.205) 6.242 ======================= Grid point 99 (35/125) ======================= q-point: (-0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -13.388 -4.652 1.930) 14.304 1.271 ( -1.222 6.025 17.243) 18.306 1.661 ( -2.785 -3.341 -2.413) 4.974 1.865 ( 3.910 2.330 -3.114) 5.515 1.884 ( -0.088 2.312 -3.006) 3.794 1.995 ( 3.950 0.810 1.302) 4.237 2.463 ( 0.038 -0.397 -2.572) 2.603 2.719 ( -9.887 0.004 1.046) 9.942 2.777 ( -0.175 4.778 0.850) 4.856 2.856 ( -4.697 -5.046 -4.247) 8.097 3.031 ( -5.056 -5.838 0.908) 7.776 3.080 ( 0.087 4.243 -2.484) 4.917 3.338 ( -2.206 1.337 2.711) 3.742 3.394 ( 0.762 0.265 -0.499) 0.949 3.435 ( 4.804 1.391 1.464) 5.212 3.874 ( 3.714 1.636 -0.273) 4.067 3.970 ( -8.805 -1.169 -0.103) 8.883 4.123 ( -4.453 -3.637 -3.611) 6.790 4.484 ( 1.070 0.336 -5.620) 5.731 4.593 ( 3.812 1.297 -6.384) 7.547 6.598 ( -2.342 -0.210 -6.318) 6.741 6.665 ( -1.791 0.799 -1.935) 2.755 7.167 ( -3.871 0.429 10.629) 11.320 7.204 ( 0.762 -0.687 3.980) 4.111 7.325 ( 1.797 0.043 0.135) 1.803 8.430 ( -1.122 0.237 -3.504) 3.687 8.600 ( 0.468 0.125 -0.702) 0.853 8.813 ( 0.503 0.152 -0.766) 0.929 13.577 ( 2.223 2.482 1.829) 3.801 14.744 ( -1.063 -0.588 -6.174) 6.293 ======================= Grid point 100 (36/125) ======================= q-point: (-0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -13.539 1.037 3.454) 14.011 1.145 ( -5.191 11.431 19.037) 22.804 1.555 ( -11.334 3.274 0.414) 11.804 1.833 ( -2.593 0.385 -2.442) 3.582 1.942 ( 3.415 1.160 -1.908) 4.080 2.054 ( 2.308 -1.854 2.876) 4.127 2.442 ( -3.179 -0.762 -3.539) 4.818 2.555 ( -3.059 1.733 2.044) 4.067 2.771 ( -7.220 -5.154 -4.084) 9.766 2.804 ( 2.717 3.076 -2.891) 5.021 2.996 ( -4.683 -8.242 3.196) 10.003 3.024 ( -1.467 4.906 -3.211) 6.044 3.258 ( -2.250 -0.005 5.360) 5.813 3.423 ( 1.675 0.870 -1.055) 2.162 3.560 ( 6.608 1.066 1.715) 6.910 3.780 ( -10.175 -0.587 -1.125) 10.253 3.946 ( 4.121 2.219 -0.293) 4.690 4.086 ( -3.816 -5.050 -3.061) 7.030 4.475 ( -0.687 1.172 -5.693) 5.853 4.649 ( 2.932 1.677 -10.050) 10.603 6.555 ( -2.665 -0.589 -6.520) 7.068 6.620 ( -2.138 1.200 -2.197) 3.292 7.089 ( -4.590 -0.039 11.539) 12.419 7.228 ( 1.037 -0.780 3.988) 4.194 7.351 ( 1.457 0.760 -0.042) 1.644 8.402 ( -1.585 0.615 -3.522) 3.911 8.605 ( 0.266 0.282 -0.898) 0.978 8.822 ( 0.636 0.026 -0.407) 0.756 13.593 ( 2.649 4.669 0.362) 5.381 14.731 ( -1.052 -0.911 -5.828) 5.992 ======================= Grid point 101 (37/125) ======================= q-point: (-0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( -8.370 7.349 8.291) 13.885 0.883 ( -14.625 13.650 12.038) 23.348 1.238 ( -10.933 17.666 17.165) 26.949 1.783 ( -2.398 0.636 -3.000) 3.893 1.925 ( -4.535 -1.623 2.210) 5.299 2.126 ( 2.617 -5.765 3.325) 7.151 2.443 ( 2.542 -1.318 -3.972) 4.896 2.568 ( 3.790 -0.408 1.133) 3.976 2.657 ( -7.575 -4.822 -4.159) 9.896 2.833 ( -1.465 1.346 -7.470) 7.731 2.983 ( -0.956 -2.824 2.606) 3.960 3.018 ( 3.949 -1.036 3.130) 5.144 3.258 ( 1.181 -1.396 6.081) 6.350 3.427 ( -2.727 0.518 -1.637) 3.223 3.493 ( -7.773 4.345 1.993) 9.125 3.752 ( 2.715 -4.454 -1.829) 5.528 3.992 ( 3.087 3.058 -0.865) 4.431 4.059 ( -3.152 -3.095 -2.395) 5.025 4.452 ( -0.462 1.784 -5.969) 6.247 4.655 ( 0.406 4.394 -14.411) 15.071 6.519 ( -1.859 -0.840 -6.349) 6.669 6.577 ( -1.400 1.363 -2.323) 3.035 7.007 ( -4.195 0.598 12.394) 13.099 7.248 ( 0.658 -0.370 3.793) 3.868 7.363 ( 0.787 1.326 -0.053) 1.543 8.371 ( -1.186 0.364 -2.969) 3.218 8.605 ( 0.074 0.406 -0.918) 1.007 8.836 ( 0.662 -0.590 -0.131) 0.897 13.592 ( 2.217 7.155 -2.369) 7.856 14.723 ( -0.617 -1.078 -5.213) 5.359 ======================= Grid point 102 (38/125) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( -0.000 8.258 16.648) 18.584 0.463 ( -0.000 18.216 8.341) 20.035 0.992 ( -0.000 20.008 31.739) 37.519 1.753 ( -0.000 0.456 -3.533) 3.563 1.889 ( 0.000 -2.066 4.110) 4.600 2.212 ( 0.000 -6.661 1.221) 6.772 2.497 ( 0.000 -2.118 -1.427) 2.554 2.580 ( 0.000 -6.112 -1.007) 6.195 2.702 ( -0.000 6.137 -11.024) 12.617 2.728 ( 0.000 -2.140 1.391) 2.552 3.012 ( 0.000 -5.194 4.507) 6.876 3.130 ( -0.000 0.493 4.971) 4.995 3.269 ( -0.000 2.433 -0.883) 2.588 3.303 ( 0.000 -4.910 4.379) 6.579 3.445 ( -0.000 2.500 -0.946) 2.673 3.807 ( 0.000 -3.551 -0.960) 3.679 4.000 ( -0.000 6.523 -1.711) 6.743 4.029 ( 0.000 -3.528 -0.753) 3.608 4.432 ( -0.000 2.249 -5.646) 6.078 4.605 ( -0.000 8.084 -14.793) 16.858 6.508 ( 0.000 -0.887 -5.852) 5.919 6.553 ( -0.000 1.387 -2.156) 2.564 6.952 ( -0.000 1.376 13.863) 13.931 7.255 ( -0.000 0.266 3.407) 3.418 7.359 ( -0.000 1.160 0.128) 1.167 8.359 ( 0.000 -0.024 -2.477) 2.477 8.602 ( -0.000 0.458 -0.694) 0.832 8.852 ( 0.000 -1.297 -0.611) 1.434 13.548 ( -0.000 8.810 -2.638) 9.197 14.726 ( 0.000 -1.018 -4.672) 4.781 ======================= Grid point 105 (39/125) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 7.351 -0.000 17.332) 18.826 1.335 ( -14.206 0.000 -1.805) 14.320 1.711 ( 13.678 -0.000 -0.183) 13.680 1.717 ( -0.038 0.000 -4.531) 4.531 1.927 ( 2.184 -0.000 -0.065) 2.185 2.021 ( -2.546 0.000 1.464) 2.937 2.432 ( -0.907 0.000 -2.799) 2.942 2.597 ( 1.583 -0.000 4.072) 4.369 2.838 ( -1.064 0.000 -1.413) 1.769 2.925 ( 6.126 -0.000 0.106) 6.127 3.170 ( -1.173 0.000 -1.095) 1.605 3.171 ( 5.136 -0.000 -4.019) 6.522 3.258 ( -10.458 0.000 0.659) 10.479 3.320 ( -0.378 0.000 0.017) 0.379 3.547 ( 10.621 -0.000 -1.345) 10.705 3.712 ( -3.095 0.000 2.147) 3.767 4.151 ( 1.700 -0.000 -1.867) 2.524 4.282 ( -6.537 0.000 -3.803) 7.563 4.379 ( 2.584 -0.000 -4.329) 5.042 4.519 ( 2.021 -0.000 -5.113) 5.498 6.637 ( 0.494 -0.000 -5.731) 5.753 6.676 ( 1.653 -0.000 -1.374) 2.149 7.197 ( -0.844 0.000 3.166) 3.277 7.228 ( 1.660 -0.000 6.719) 6.921 7.326 ( -1.476 0.000 1.997) 2.483 8.413 ( 1.214 -0.000 -2.270) 2.574 8.591 ( -0.054 0.000 -0.339) 0.344 8.804 ( -0.031 0.000 -0.649) 0.650 13.520 ( 1.932 -0.000 3.037) 3.600 14.764 ( -0.159 0.000 -5.907) 5.909 ======================= Grid point 106 (40/125) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -11.470 -2.380 -0.807) 11.742 1.259 ( 4.868 -1.382 12.977) 13.929 1.675 ( -3.176 -0.017 -3.155) 4.477 1.875 ( 3.934 1.363 -3.492) 5.434 1.945 ( -1.466 3.586 1.198) 4.055 1.991 ( 3.836 1.580 0.780) 4.222 2.434 ( 0.286 -1.305 -4.024) 4.240 2.667 ( 4.266 -2.273 3.110) 5.747 2.813 ( -2.950 -2.467 -0.879) 3.945 2.952 ( -2.553 -0.679 0.604) 2.710 3.059 ( -11.179 -0.236 0.089) 11.182 3.173 ( 1.732 3.436 -4.972) 6.287 3.260 ( 5.791 0.559 -1.335) 5.969 3.350 ( 2.941 -1.150 2.349) 3.936 3.595 ( -5.616 4.415 2.692) 7.634 3.740 ( 6.070 -4.296 -0.623) 7.462 4.109 ( -5.021 0.870 -0.500) 5.120 4.170 ( -6.164 -0.761 -4.591) 7.723 4.440 ( 3.644 0.375 -4.695) 5.955 4.560 ( 2.286 -0.039 -4.709) 5.235 6.631 ( -1.121 0.096 -6.061) 6.164 6.691 ( -0.032 0.041 -1.697) 1.698 7.188 ( -0.154 -0.093 3.369) 3.374 7.239 ( -1.178 0.475 9.428) 9.513 7.301 ( -0.025 0.192 0.374) 0.421 8.430 ( 0.291 -0.494 -2.736) 2.796 8.593 ( 0.309 0.003 -0.478) 0.569 8.807 ( 0.365 0.015 -0.953) 1.020 13.561 ( 2.624 0.195 2.455) 3.598 14.755 ( -0.894 -0.066 -6.286) 6.350 ======================= Grid point 107 (41/125) ======================= q-point: (-0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -5.212 0.560 -0.922) 5.322 1.323 ( 1.972 0.244 12.473) 12.631 1.614 ( -5.038 -1.922 -0.781) 5.449 1.878 ( -1.326 0.464 -2.307) 2.701 1.899 ( -0.548 0.047 0.386) 0.672 2.054 ( 4.374 4.567 -1.939) 6.614 2.451 ( 0.179 -1.040 -4.359) 4.485 2.724 ( -3.064 0.666 2.684) 4.127 2.766 ( -4.556 -3.969 -2.654) 6.599 2.846 ( -3.800 1.893 -1.289) 4.437 2.941 ( -5.308 -4.316 2.060) 7.145 3.160 ( 0.092 4.458 -4.497) 6.333 3.351 ( 1.749 -0.008 1.160) 2.098 3.395 ( -3.478 0.068 2.980) 4.581 3.461 ( 2.402 1.700 2.041) 3.581 3.869 ( 5.392 -1.412 -0.641) 5.610 3.978 ( -8.137 1.395 -0.064) 8.256 4.084 ( -4.574 -1.451 -4.324) 6.459 4.482 ( 0.842 -0.375 -5.228) 5.309 4.603 ( 2.813 0.146 -5.153) 5.873 6.598 ( -2.448 0.051 -6.795) 7.222 6.674 ( -1.519 0.395 -2.057) 2.587 7.179 ( -3.922 0.947 10.941) 11.661 7.195 ( 0.493 -0.486 3.919) 3.980 7.327 ( 2.334 0.187 -0.219) 2.352 8.427 ( -0.998 -0.417 -3.139) 3.320 8.601 ( 0.477 0.003 -0.710) 0.856 8.815 ( 0.562 0.119 -1.037) 1.186 13.608 ( 3.238 1.303 1.633) 3.853 14.736 ( -1.312 -0.366 -6.535) 6.675 ======================= Grid point 108 (42/125) ======================= q-point: (-0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -2.054 10.078 -1.844) 10.449 1.312 ( -1.194 8.317 17.194) 19.137 1.532 ( -6.255 -4.731 -2.154) 8.133 1.840 ( -2.325 0.444 -2.365) 3.346 1.929 ( 1.896 -2.028 0.307) 2.793 2.049 ( -3.181 0.130 -0.121) 3.186 2.441 ( -1.663 0.434 -4.837) 5.133 2.591 ( -5.037 1.918 2.088) 5.780 2.686 ( -8.513 -4.337 -4.185) 10.431 2.861 ( 3.784 2.566 -2.687) 5.303 2.889 ( -3.663 -3.747 4.490) 6.901 3.087 ( -4.412 2.595 -3.163) 6.017 3.262 ( -2.677 0.696 4.999) 5.713 3.426 ( 1.925 -0.506 -0.629) 2.088 3.573 ( 7.618 0.729 1.382) 7.777 3.781 ( -11.397 0.434 0.645) 11.424 3.983 ( 5.694 2.057 -0.502) 6.075 4.029 ( -2.805 -2.306 -4.341) 5.660 4.480 ( -1.169 -0.616 -5.648) 5.800 4.652 ( 2.135 -0.620 -6.936) 7.283 6.550 ( -2.778 -0.163 -7.435) 7.939 6.636 ( -1.990 0.832 -2.372) 3.206 7.099 ( -4.017 1.052 12.437) 13.112 7.213 ( 0.861 -0.899 4.156) 4.339 7.366 ( 2.261 0.904 -0.569) 2.501 8.404 ( -1.778 -0.192 -3.220) 3.683 8.608 ( 0.255 0.034 -0.938) 0.972 8.824 ( 0.552 0.183 -0.889) 1.062 13.652 ( 3.509 2.764 0.118) 4.468 14.717 ( -1.238 -0.726 -6.551) 6.706 ======================= Grid point 109 (43/125) ======================= q-point: (-0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 2.704 18.027 -0.799) 18.247 1.112 ( -10.827 14.280 9.329) 20.203 1.444 ( -3.914 7.279 9.961) 12.944 1.795 ( -2.158 0.832 -2.794) 3.627 1.897 ( -6.671 -1.588 1.487) 7.017 2.037 ( 1.125 -5.236 4.225) 6.821 2.425 ( 0.368 -1.517 -4.064) 4.354 2.533 ( -4.234 -2.761 -0.536) 5.083 2.594 ( -2.078 -3.356 -0.418) 3.969 2.875 ( -1.445 1.898 -6.135) 6.582 2.885 ( -0.760 -4.079 1.578) 4.439 3.043 ( 2.594 0.910 0.847) 2.876 3.247 ( 0.802 0.409 4.879) 4.961 3.434 ( -2.548 0.289 -2.332) 3.466 3.558 ( -7.692 3.601 3.468) 9.174 3.710 ( 4.987 -1.115 -0.288) 5.119 3.977 ( -3.034 -2.613 -2.548) 4.746 4.084 ( 5.366 3.531 -1.972) 6.719 4.462 ( -1.205 -0.907 -6.533) 6.705 4.678 ( 0.327 -0.394 -10.191) 10.204 6.509 ( -1.837 -0.440 -7.533) 7.766 6.597 ( -1.341 1.162 -2.538) 3.096 7.026 ( -2.866 1.598 13.383) 13.780 7.236 ( 0.630 -1.098 4.382) 4.561 7.388 ( 1.339 1.673 -0.783) 2.281 8.373 ( -1.547 -0.047 -2.815) 3.213 8.610 ( 0.045 0.113 -1.061) 1.068 8.832 ( 0.374 0.012 -0.567) 0.679 13.683 ( 2.765 4.212 -2.670) 5.702 14.706 ( -0.734 -1.008 -6.243) 6.366 ======================= Grid point 110 (44/125) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( -0.000 19.878 2.257) 20.006 0.768 ( -0.000 19.175 4.067) 19.601 1.298 ( -0.000 17.014 21.822) 27.671 1.762 ( -0.000 0.631 -2.991) 3.057 1.849 ( 0.000 -2.776 3.632) 4.571 2.101 ( 0.000 -6.598 4.256) 7.851 2.471 ( 0.000 -7.116 -0.859) 7.168 2.485 ( -0.000 0.353 -3.152) 3.172 2.655 ( 0.000 -6.778 1.174) 6.878 2.801 ( -0.000 6.125 -9.299) 11.135 2.922 ( 0.000 -5.972 2.166) 6.352 3.109 ( 0.000 -1.961 3.094) 3.663 3.271 ( -0.000 0.013 5.232) 5.232 3.320 ( -0.000 3.648 -1.979) 4.150 3.488 ( -0.000 2.759 1.985) 3.399 3.771 ( 0.000 -1.058 -0.192) 1.075 3.969 ( 0.000 -3.727 -2.371) 4.417 4.099 ( -0.000 5.670 -1.880) 5.974 4.456 ( -0.000 0.143 -6.915) 6.916 4.676 ( -0.000 1.154 -14.106) 14.153 6.496 ( 0.000 -0.600 -6.998) 7.024 6.575 ( -0.000 1.342 -2.495) 2.833 6.982 ( -0.000 2.159 13.910) 14.076 7.250 ( 0.000 -0.873 4.184) 4.274 7.385 ( -0.000 1.943 -0.644) 2.047 8.359 ( 0.000 -0.066 -2.383) 2.383 8.608 ( -0.000 0.243 -1.096) 1.123 8.837 ( 0.000 -0.451 -0.269) 0.526 13.670 ( -0.000 5.951 -5.239) 7.929 14.708 ( 0.000 -1.166 -5.661) 5.780 ======================= Grid point 115 (45/125) ======================= q-point: (-0.67 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( -0.286 0.000 -1.302) 1.333 1.313 ( 1.291 -0.000 7.844) 7.949 1.601 ( -4.738 0.000 1.716) 5.039 1.881 ( -1.462 0.000 -2.510) 2.905 1.902 ( -2.009 0.000 1.378) 2.436 2.095 ( 1.937 -0.000 -2.140) 2.886 2.440 ( 0.907 -0.000 -5.315) 5.392 2.730 ( -5.069 0.000 -2.458) 5.633 2.733 ( 0.765 -0.000 3.898) 3.972 2.859 ( -7.601 0.000 -2.456) 7.988 2.906 ( -2.168 0.000 2.675) 3.443 3.200 ( -0.872 0.000 -5.357) 5.428 3.346 ( 4.322 -0.000 -0.226) 4.328 3.396 ( -5.465 0.000 5.384) 7.672 3.477 ( 0.757 -0.000 2.425) 2.540 3.854 ( 5.861 -0.000 -0.994) 5.945 3.992 ( -7.336 0.000 0.155) 7.337 4.073 ( -4.560 0.000 -4.855) 6.661 4.478 ( 0.584 -0.000 -4.875) 4.910 4.603 ( 2.425 -0.000 -4.683) 5.274 6.598 ( -2.486 0.000 -6.990) 7.420 6.677 ( -1.418 0.000 -2.101) 2.534 7.188 ( -4.038 0.000 11.012) 11.729 7.190 ( 0.451 -0.000 3.713) 3.740 7.329 ( 2.540 -0.000 -0.345) 2.564 8.423 ( -0.898 0.000 -2.897) 3.033 8.601 ( 0.462 -0.000 -0.683) 0.825 8.816 ( 0.599 -0.000 -1.141) 1.289 13.618 ( 3.556 -0.000 1.623) 3.909 14.733 ( -1.405 0.000 -6.676) 6.822 ======================= Grid point 117 (46/125) ======================= q-point: (-0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 8.003 9.730 -2.990) 12.948 1.335 ( 1.068 -5.200 6.412) 8.324 1.494 ( -7.269 1.094 5.194) 9.001 1.845 ( -2.194 0.196 -2.290) 3.178 1.903 ( 1.575 -0.884 1.672) 2.462 2.045 ( -7.030 -0.387 -1.753) 7.255 2.448 ( -0.879 0.232 -5.360) 5.436 2.594 ( -9.343 -0.716 0.821) 9.406 2.642 ( -5.776 -1.496 -4.024) 7.197 2.865 ( -1.649 1.134 4.361) 4.799 2.898 ( 5.040 0.571 -0.978) 5.165 3.106 ( -8.492 0.301 -1.876) 8.702 3.279 ( -2.119 0.995 2.392) 3.347 3.413 ( 2.566 -0.697 -0.055) 2.659 3.584 ( 7.369 0.441 1.290) 7.494 3.787 ( -10.355 0.230 1.669) 10.491 4.002 ( -1.234 0.124 -3.214) 3.445 4.010 ( 4.420 -0.069 -2.886) 5.279 4.465 ( -2.176 -0.773 -4.552) 5.104 4.644 ( 1.935 -0.289 -5.124) 5.485 6.549 ( -2.875 -0.004 -8.069) 8.566 6.645 ( -1.888 0.279 -2.490) 3.137 7.114 ( -3.818 0.604 12.470) 13.055 7.203 ( 0.702 -0.376 4.131) 4.207 7.377 ( 2.716 0.391 -0.920) 2.894 8.400 ( -1.709 -0.210 -2.856) 3.335 8.607 ( 0.232 -0.027 -0.834) 0.866 8.827 ( 0.579 0.104 -1.188) 1.326 13.681 ( 3.708 0.869 0.396) 3.829 14.709 ( -1.335 -0.274 -7.014) 7.146 ======================= Grid point 118 (47/125) ======================= q-point: (-0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 6.041 17.991 -2.696) 19.168 1.307 ( -8.153 9.434 7.579) 14.592 1.460 ( 4.453 -4.773 3.965) 7.637 1.807 ( -1.750 0.538 -2.478) 3.081 1.879 ( -8.523 -0.735 0.583) 8.574 1.966 ( 1.061 -3.541 3.931) 5.396 2.386 ( -5.324 -2.820 -2.383) 6.479 2.512 ( -1.628 -0.059 -3.345) 3.721 2.543 ( -6.096 -3.037 -0.467) 6.826 2.817 ( -2.443 -2.159 6.460) 7.236 2.946 ( 0.594 4.535 -5.798) 7.385 3.042 ( 2.424 -0.879 -1.323) 2.898 3.264 ( 0.667 1.218 1.452) 2.009 3.435 ( -1.226 -0.061 -2.283) 2.592 3.602 ( -7.705 1.876 4.454) 9.096 3.705 ( 5.980 0.185 0.479) 6.002 3.947 ( -3.398 -1.101 -4.003) 5.364 4.126 ( 6.584 1.539 -1.810) 6.999 4.427 ( -3.228 -2.847 -4.846) 6.482 4.671 ( 0.788 -0.228 -6.237) 6.291 6.505 ( -1.906 -0.156 -8.645) 8.854 6.612 ( -1.293 0.644 -2.745) 3.102 7.050 ( -2.333 1.289 13.547) 13.806 7.219 ( 0.524 -0.843 4.500) 4.608 7.411 ( 1.679 1.104 -1.368) 2.431 8.371 ( -1.489 -0.172 -2.541) 2.950 8.610 ( 0.026 -0.041 -0.907) 0.909 8.834 ( 0.346 0.198 -1.075) 1.147 13.728 ( 2.612 1.741 -1.352) 3.418 14.693 ( -0.784 -0.591 -7.112) 7.179 ======================= Grid point 119 (48/125) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( -0.000 19.450 -0.421) 19.455 1.046 ( -0.000 15.250 2.077) 15.391 1.493 ( -0.000 6.849 10.483) 12.522 1.769 ( -0.000 0.187 -1.151) 1.166 1.810 ( 0.000 -1.807 1.747) 2.513 2.013 ( 0.000 -4.502 4.887) 6.645 2.367 ( 0.000 -5.688 -1.284) 5.831 2.499 ( -0.000 1.113 -4.147) 4.294 2.532 ( 0.000 -8.043 1.582) 8.197 2.828 ( 0.000 -4.889 4.443) 6.606 2.900 ( -0.000 5.789 -7.234) 9.265 3.091 ( 0.000 -0.261 -1.003) 1.037 3.276 ( -0.000 0.280 2.239) 2.257 3.374 ( -0.000 2.894 -3.074) 4.222 3.528 ( -0.000 2.085 5.205) 5.607 3.767 ( -0.000 0.361 0.510) 0.625 3.920 ( 0.000 -2.258 -3.691) 4.327 4.174 ( -0.000 3.682 -1.962) 4.172 4.422 ( 0.000 -4.244 -6.345) 7.633 4.677 ( 0.000 -0.109 -8.045) 8.046 6.489 ( 0.000 -0.320 -8.402) 8.408 6.594 ( -0.000 0.955 -2.759) 2.920 7.015 ( -0.000 1.946 13.928) 14.063 7.232 ( 0.000 -1.141 4.608) 4.747 7.415 ( -0.000 1.666 -1.372) 2.158 8.357 ( 0.000 -0.089 -2.276) 2.278 8.610 ( 0.000 -0.005 -0.982) 0.982 8.836 ( -0.000 0.158 -0.832) 0.847 13.736 ( -0.000 2.676 -3.114) 4.106 14.692 ( 0.000 -0.856 -6.812) 6.865 ======================= Grid point 126 (49/125) ======================= q-point: (-0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -1.987 0.000 1.409) 2.436 1.333 ( 14.245 -0.000 -5.875) 15.409 1.392 ( -4.914 0.000 10.719) 11.791 1.811 ( -1.641 0.000 -2.376) 2.888 1.874 ( -9.765 0.000 0.338) 9.771 1.935 ( 1.983 -0.000 3.471) 3.997 2.360 ( -6.761 0.000 -2.009) 7.054 2.513 ( -8.333 0.000 -1.553) 8.476 2.515 ( -0.307 0.000 -3.874) 3.886 2.803 ( -4.296 0.000 8.651) 9.659 3.002 ( -1.886 0.000 -3.841) 4.279 3.019 ( 6.412 -0.000 -3.801) 7.454 3.275 ( 0.175 -0.000 -0.205) 0.269 3.434 ( -0.459 0.000 -2.010) 2.061 3.617 ( -7.581 0.000 4.912) 9.033 3.708 ( 6.114 -0.000 0.641) 6.148 3.939 ( -3.416 0.000 -4.767) 5.864 4.136 ( 6.849 -0.000 -1.521) 7.016 4.400 ( -4.325 0.000 -3.216) 5.389 4.670 ( 1.095 -0.000 -5.326) 5.437 6.504 ( -1.952 0.000 -9.090) 9.297 6.617 ( -1.265 0.000 -2.826) 3.096 7.061 ( -2.220 0.000 13.535) 13.716 7.212 ( 0.472 -0.000 4.477) 4.501 7.420 ( 1.787 -0.000 -1.587) 2.390 8.370 ( -1.404 0.000 -2.426) 2.803 8.609 ( 0.024 -0.000 -0.826) 0.826 8.836 ( 0.357 -0.000 -1.263) 1.313 13.742 ( 2.508 -0.000 -0.764) 2.622 14.688 ( -0.799 0.000 -7.438) 7.481 ======================= Grid point 128 (50/125) ======================= q-point: (-0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -0.000 6.327 1.214) 6.443 1.291 ( -0.000 12.197 6.112) 13.643 1.515 ( 0.000 -3.029 -3.086) 4.324 1.766 ( 0.000 -0.399 2.182) 2.219 1.796 ( 0.000 -0.242 -1.802) 1.819 1.962 ( 0.000 -1.742 4.548) 4.871 2.302 ( 0.000 -2.222 -1.723) 2.812 2.430 ( 0.000 -3.864 2.151) 4.422 2.513 ( -0.000 0.542 -4.468) 4.501 2.771 ( 0.000 -1.926 7.204) 7.457 2.979 ( -0.000 3.332 -5.262) 6.228 3.090 ( 0.000 -0.107 -4.720) 4.721 3.277 ( -0.000 0.009 -0.058) 0.059 3.406 ( -0.000 1.052 -3.680) 3.827 3.551 ( -0.000 0.772 7.356) 7.396 3.774 ( -0.000 0.328 0.890) 0.948 3.899 ( 0.000 -0.525 -4.975) 5.002 4.213 ( -0.000 1.260 -1.995) 2.360 4.353 ( 0.000 -3.111 -3.018) 4.334 4.679 ( -0.000 0.185 -5.726) 5.729 6.486 ( 0.000 -0.099 -9.313) 9.313 6.604 ( -0.000 0.346 -2.928) 2.949 7.038 ( -0.000 0.780 13.921) 13.943 7.218 ( 0.000 -0.490 4.629) 4.655 7.434 ( -0.000 0.642 -1.787) 1.898 8.356 ( 0.000 -0.044 -2.207) 2.208 8.610 ( 0.000 -0.035 -0.834) 0.834 8.839 ( -0.000 0.132 -1.222) 1.229 13.762 ( -0.000 0.739 -1.516) 1.686 14.682 ( 0.000 -0.314 -7.502) 7.509 ======================= Grid point 170 (51/125) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 0.000 0.000 14.630) 14.630 0.911 ( 0.000 0.000 24.658) 24.658 1.502 ( 0.000 0.000 35.052) 35.052 1.654 ( 0.000 0.000 -6.349) 6.349 2.008 ( 0.000 0.000 6.269) 6.269 2.228 ( 0.000 0.000 -0.684) 0.684 2.435 ( 0.000 0.000 -9.587) 9.587 2.499 ( 0.000 0.000 -3.340) 3.340 2.586 ( 0.000 0.000 -3.669) 3.669 2.799 ( 0.000 0.000 4.396) 4.396 3.183 ( 0.000 0.000 4.560) 4.560 3.212 ( 0.000 0.000 5.408) 5.408 3.235 ( 0.000 0.000 -1.206) 1.206 3.339 ( 0.000 0.000 -3.989) 3.989 3.351 ( 0.000 0.000 -1.663) 1.663 3.826 ( 0.000 0.000 -2.170) 2.170 3.885 ( 0.000 0.000 -2.222) 2.222 4.076 ( 0.000 0.000 1.082) 1.082 4.262 ( 0.000 0.000 -13.694) 13.694 4.387 ( 0.000 0.000 -4.206) 4.206 6.427 ( 0.000 0.000 -3.459) 3.459 6.508 ( 0.000 0.000 -2.074) 2.074 7.229 ( 0.000 0.000 16.059) 16.059 7.329 ( 0.000 0.000 4.584) 4.584 7.366 ( 0.000 0.000 1.269) 1.269 8.291 ( 0.000 0.000 -4.667) 4.667 8.596 ( 0.000 0.000 0.019) 0.019 8.817 ( 0.000 0.000 -3.240) 3.240 13.579 ( 0.000 0.000 8.286) 8.286 14.616 ( 0.000 0.000 -8.010) 8.010 ======================= Grid point 171 (52/125) ======================= q-point: ( 0.11 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 20.846 0.307 9.805) 23.038 0.987 ( 10.344 0.522 19.599) 22.168 1.539 ( 1.228 -6.197 31.506) 32.133 1.694 ( 3.781 -0.424 -5.452) 6.648 2.014 ( -0.736 0.755 4.198) 4.328 2.204 ( -2.319 0.711 0.880) 2.581 2.400 ( -0.248 2.807 -5.231) 5.942 2.496 ( -1.497 -3.436 -2.849) 4.708 2.633 ( 5.933 2.526 -4.706) 7.982 2.799 ( 0.232 1.456 1.367) 2.010 2.993 ( -10.238 -1.830 1.969) 10.585 3.207 ( 2.205 8.692 3.119) 9.494 3.310 ( -0.350 -0.604 0.821) 1.078 3.363 ( -1.924 -5.415 -1.988) 6.080 3.467 ( 12.653 -1.386 1.404) 12.806 3.770 ( -3.346 4.229 -3.249) 6.296 3.874 ( -3.466 -5.371 -2.841) 6.995 4.100 ( 4.400 6.247 -2.201) 7.952 4.294 ( 1.184 -4.698 -10.953) 11.977 4.392 ( -0.057 -1.217 -4.829) 4.981 6.438 ( 1.622 0.817 -3.627) 4.057 6.523 ( 1.488 -0.300 -2.231) 2.698 7.258 ( 2.690 -0.437 14.715) 14.965 7.324 ( -0.558 -0.182 4.489) 4.527 7.365 ( -0.113 -0.170 1.552) 1.565 8.297 ( 0.633 -0.122 -4.512) 4.558 8.596 ( -0.068 0.009 -0.033) 0.076 8.811 ( -0.553 0.211 -2.968) 3.026 13.586 ( 0.023 -1.620 7.746) 7.913 14.614 ( 0.136 0.769 -8.186) 8.223 ======================= Grid point 172 (53/125) ======================= q-point: ( 0.22 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 15.182 9.876 13.675) 22.694 1.286 ( 14.129 -6.267 8.520) 17.649 1.628 ( 2.754 -5.465 18.819) 19.789 1.769 ( 3.866 0.309 -3.769) 5.408 1.913 ( -9.902 -0.839 0.508) 9.950 2.144 ( -3.480 0.563 4.107) 5.413 2.421 ( 2.746 2.896 -2.232) 4.573 2.541 ( 5.929 -2.171 -0.563) 6.339 2.735 ( 6.732 3.951 -4.914) 9.224 2.773 ( -0.848 0.379 0.663) 1.141 2.905 ( -2.755 -5.487 -0.766) 6.187 3.169 ( 2.279 8.192 0.339) 8.510 3.328 ( 0.854 -0.972 3.309) 3.553 3.365 ( -1.851 -3.510 -1.229) 4.154 3.580 ( -5.440 -1.089 2.315) 6.012 3.746 ( 6.493 1.570 -3.284) 7.444 3.872 ( 0.600 -3.724 -3.215) 4.956 4.114 ( 3.592 7.782 -5.565) 10.219 4.353 ( 1.582 -2.657 -6.422) 7.128 4.400 ( -1.629 -3.888 -7.148) 8.298 6.468 ( 2.537 1.121 -3.934) 4.813 6.561 ( 2.372 -0.423 -2.582) 3.531 7.300 ( 0.473 0.130 7.362) 7.379 7.316 ( -0.246 -0.593 5.498) 5.536 7.375 ( 1.783 0.068 6.020) 6.279 8.316 ( 1.220 -0.459 -4.342) 4.533 8.593 ( -0.188 0.006 -0.163) 0.249 8.797 ( -0.726 0.194 -2.548) 2.657 13.601 ( -0.120 -2.168 6.762) 7.102 14.610 ( 0.287 1.147 -8.719) 8.799 ======================= Grid point 173 (54/125) ======================= q-point: ( 0.33 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 14.930 10.591 9.004) 20.399 1.503 ( 4.954 -7.102 13.227) 15.809 1.682 ( 1.065 1.985 3.561) 4.214 1.722 ( -11.529 -4.994 0.850) 12.593 1.825 ( 2.091 1.162 -3.468) 4.213 2.072 ( -3.861 2.141 4.197) 6.091 2.425 ( -0.265 0.127 -1.981) 2.002 2.718 ( 9.752 -1.707 1.005) 9.951 2.749 ( 1.015 -1.627 1.351) 2.346 2.837 ( 4.881 1.613 -3.076) 5.990 2.937 ( 1.242 -2.164 -3.807) 4.552 3.174 ( 3.557 5.916 -0.001) 6.903 3.348 ( -1.228 -1.946 0.977) 2.500 3.359 ( -0.329 -1.967 -0.688) 2.110 3.447 ( -6.738 -0.668 1.761) 6.996 3.810 ( 0.395 -3.065 -1.788) 3.570 3.974 ( 7.426 1.680 -2.678) 8.071 4.116 ( 2.817 5.553 -5.668) 8.420 4.368 ( -2.634 -1.113 -4.714) 5.513 4.405 ( 0.063 -3.623 -7.598) 8.417 6.505 ( 2.284 0.888 -4.155) 4.824 6.607 ( 2.211 -0.386 -2.953) 3.709 7.286 ( -1.044 0.262 4.291) 4.424 7.313 ( -0.762 -0.407 2.215) 2.377 7.419 ( 2.679 0.435 11.394) 11.713 8.344 ( 1.296 -0.606 -4.383) 4.611 8.589 ( -0.287 0.007 -0.283) 0.403 8.784 ( -0.563 0.084 -2.365) 2.433 13.614 ( -0.211 -1.676 6.052) 6.283 14.607 ( 0.309 0.989 -9.408) 9.465 ======================= Grid point 174 (55/125) ======================= q-point: ( 0.44 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 10.938 9.939 4.393) 15.418 1.542 ( -7.211 -6.193 3.647) 10.180 1.643 ( -0.709 -6.047 15.130) 16.309 1.665 ( -0.391 1.881 -0.684) 2.039 1.848 ( 0.929 0.442 -2.930) 3.105 1.983 ( -2.699 2.722 0.796) 3.915 2.420 ( -0.237 -0.122 -1.652) 1.673 2.753 ( -0.376 -1.590 1.216) 2.036 2.875 ( 2.794 -0.270 -2.003) 3.448 2.936 ( 2.501 -2.963 -3.351) 5.125 2.981 ( 8.341 2.713 -0.401) 8.780 3.166 ( -0.708 1.145 0.920) 1.630 3.223 ( -8.792 1.763 0.188) 8.969 3.380 ( -0.240 -1.522 0.370) 1.584 3.459 ( 2.567 -1.632 -1.383) 3.341 3.838 ( 0.681 -1.241 0.532) 1.512 4.052 ( 2.864 1.974 -6.918) 7.744 4.127 ( 1.362 1.665 -3.644) 4.231 4.316 ( -2.915 -1.049 -3.745) 4.861 4.435 ( 0.692 -1.022 -6.439) 6.556 6.530 ( 0.918 0.328 -4.262) 4.372 6.638 ( 0.913 -0.163 -3.202) 3.334 7.269 ( -0.491 0.137 4.152) 4.183 7.303 ( -0.409 -0.135 0.868) 0.970 7.450 ( 1.039 0.248 12.615) 12.660 8.365 ( 0.573 -0.280 -4.488) 4.533 8.584 ( -0.160 0.007 -0.323) 0.361 8.776 ( -0.210 0.018 -2.348) 2.358 13.620 ( -0.103 -0.615 5.722) 5.756 14.605 ( 0.133 0.387 -9.879) 9.887 ======================= Grid point 180 (56/125) ======================= q-point: ( 0.11 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 12.969 -0.000 13.695) 18.861 1.215 ( 17.166 -0.000 6.057) 18.203 1.563 ( 4.854 -0.000 25.644) 26.099 1.771 ( 4.563 -0.000 -3.652) 5.845 1.906 ( -10.828 0.000 0.633) 10.847 2.149 ( -3.810 0.000 2.322) 4.462 2.451 ( -1.633 0.000 -1.909) 2.512 2.517 ( 10.831 -0.000 -0.651) 10.850 2.773 ( 6.427 -0.000 -4.391) 7.784 2.811 ( 0.275 -0.000 -1.155) 1.188 2.821 ( -5.610 0.000 0.878) 5.678 3.274 ( 0.522 -0.000 -0.368) 0.639 3.298 ( -0.504 0.000 0.592) 0.778 3.320 ( 0.224 -0.000 1.281) 1.301 3.568 ( -2.589 0.000 2.911) 3.895 3.776 ( -2.985 0.000 -2.078) 3.637 3.826 ( 8.140 -0.000 -5.371) 9.753 4.214 ( 4.030 -0.000 -2.457) 4.719 4.287 ( 0.483 -0.000 -13.451) 13.459 4.376 ( -0.920 0.000 -3.064) 3.199 6.478 ( 2.350 -0.000 -3.802) 4.470 6.557 ( 2.418 -0.000 -2.233) 3.292 7.303 ( 1.498 -0.000 8.683) 8.811 7.309 ( -1.027 0.000 4.392) 4.510 7.376 ( 2.015 -0.000 5.743) 6.087 8.312 ( 1.107 -0.000 -4.112) 4.259 8.593 ( -0.191 0.000 -0.078) 0.206 8.799 ( -0.805 0.000 -2.571) 2.694 13.583 ( 0.292 -0.000 7.609) 7.614 14.619 ( 0.118 -0.000 -8.578) 8.579 ======================= Grid point 181 (57/125) ======================= q-point: ( 0.22 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 9.893 3.923 5.872) 12.155 1.419 ( 5.547 -3.035 13.890) 15.261 1.663 ( -0.718 0.307 7.232) 7.275 1.702 ( -5.489 -1.353 3.083) 6.439 1.848 ( 3.462 1.216 -2.466) 4.421 2.088 ( -2.752 0.055 3.793) 4.686 2.422 ( -1.618 -0.256 -1.944) 2.542 2.699 ( -1.592 -0.230 3.062) 3.459 2.734 ( 9.626 -0.599 -0.081) 9.645 2.826 ( 1.010 -1.482 -1.655) 2.440 2.938 ( 8.004 1.017 -5.744) 9.904 3.242 ( -2.933 2.264 -0.076) 3.706 3.315 ( -0.281 -1.133 0.442) 1.248 3.345 ( 4.909 -0.529 -2.002) 5.328 3.448 ( -8.591 0.489 1.585) 8.750 3.765 ( 0.482 -1.954 -0.156) 2.019 3.994 ( 8.851 0.698 -3.085) 9.399 4.212 ( 0.059 6.323 -7.306) 9.662 4.309 ( -2.291 -5.629 -7.149) 9.383 4.378 ( 1.480 -0.349 -4.404) 4.659 6.516 ( 1.916 0.399 -3.997) 4.450 6.602 ( 2.338 -0.176 -2.539) 3.456 7.289 ( -1.138 0.116 4.260) 4.411 7.307 ( -0.547 -0.207 2.885) 2.943 7.426 ( 2.905 0.296 10.311) 10.717 8.335 ( 1.302 -0.351 -3.906) 4.132 8.589 ( -0.285 0.003 -0.186) 0.340 8.785 ( -0.642 0.037 -2.308) 2.396 13.594 ( 0.546 -0.707 6.813) 6.871 14.618 ( -0.085 0.392 -9.208) 9.217 ======================= Grid point 182 (58/125) ======================= q-point: ( 0.33 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -11.622 -7.328 0.529) 13.749 1.504 ( 1.901 -3.700 11.778) 12.490 1.660 ( 9.266 6.298 9.357) 14.597 1.702 ( -0.074 2.157 -0.574) 2.234 1.875 ( 1.690 3.183 -1.905) 4.076 2.031 ( -3.083 2.422 2.038) 4.419 2.405 ( -1.026 -1.600 -1.568) 2.463 2.703 ( 0.520 -3.633 2.752) 4.587 2.841 ( 0.491 -2.641 -1.172) 2.931 2.919 ( 7.123 -0.160 -1.562) 7.294 3.042 ( 5.813 4.194 -3.021) 7.779 3.159 ( -4.160 -1.147 -0.962) 4.421 3.259 ( -9.740 1.761 0.956) 9.944 3.344 ( 1.422 -2.292 -0.014) 2.698 3.475 ( 7.667 2.677 -2.192) 8.411 3.796 ( 0.185 -3.332 1.538) 3.674 4.089 ( 2.074 2.289 -4.671) 5.600 4.149 ( -3.089 0.882 -6.849) 7.565 4.302 ( -0.105 -0.624 -3.625) 3.679 4.419 ( 1.966 -0.893 -5.900) 6.283 6.535 ( 0.458 0.297 -4.214) 4.249 6.636 ( 1.140 -0.135 -2.988) 3.201 7.270 ( -0.706 0.055 4.154) 4.214 7.300 ( -0.293 -0.200 1.273) 1.322 7.458 ( 0.993 0.576 11.804) 11.860 8.359 ( 0.801 -0.461 -4.118) 4.220 8.585 ( -0.167 0.005 -0.286) 0.331 8.777 ( -0.249 0.006 -2.298) 2.312 13.611 ( 0.834 -0.450 6.027) 6.101 14.611 ( -0.451 0.261 -9.779) 9.793 ======================= Grid point 183 (59/125) ======================= q-point: (-0.56 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -12.348 -11.141 3.352) 16.966 1.550 ( 0.045 -4.427 8.147) 9.272 1.676 ( 0.191 2.207 1.556) 2.707 1.778 ( 7.335 7.408 5.191) 11.646 1.863 ( -0.074 3.636 -0.532) 3.675 1.970 ( 0.020 1.186 0.144) 1.195 2.407 ( -0.339 -1.693 -1.588) 2.345 2.746 ( 1.362 -1.868 1.076) 2.550 2.844 ( -2.996 -3.131 -1.411) 4.557 2.968 ( -6.993 0.355 0.564) 7.025 3.004 ( -0.416 4.677 -4.766) 6.690 3.113 ( -5.294 -4.066 1.872) 6.933 3.221 ( 8.434 0.523 -1.668) 8.613 3.388 ( 2.597 0.114 1.074) 2.812 3.526 ( 0.978 6.051 -0.217) 6.133 3.821 ( -0.178 -3.342 0.890) 3.464 4.033 ( -4.931 -0.539 -9.251) 10.497 4.106 ( -3.248 -0.792 -1.326) 3.597 4.333 ( 3.329 0.981 -4.230) 5.472 4.448 ( 1.063 0.566 -6.213) 6.329 6.526 ( -1.421 -0.159 -4.442) 4.667 6.640 ( -0.678 0.086 -3.373) 3.442 7.266 ( 0.225 -0.185 4.152) 4.162 7.303 ( 0.569 -0.073 0.654) 0.870 7.452 ( -1.120 0.429 12.769) 12.825 8.366 ( -0.308 -0.159 -4.485) 4.498 8.584 ( 0.149 -0.007 -0.359) 0.389 8.776 ( 0.176 -0.020 -2.378) 2.385 13.629 ( 1.133 0.470 5.471) 5.607 14.599 ( -0.801 -0.329 -10.002) 10.039 ======================= Grid point 184 (60/125) ======================= q-point: (-0.44 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -12.360 -9.430 7.796) 17.392 1.601 ( 0.274 -7.045 2.874) 7.614 1.621 ( -3.619 6.987 10.347) 12.999 1.815 ( 0.494 0.496 -3.065) 3.144 1.827 ( 3.346 5.671 -0.841) 6.638 2.037 ( 5.343 -1.226 3.876) 6.713 2.412 ( -0.792 -1.458 -1.804) 2.451 2.740 ( -9.002 1.247 1.003) 9.143 2.779 ( -5.798 -0.475 -2.983) 6.538 2.794 ( -1.958 -0.806 0.349) 2.146 2.990 ( 0.920 3.070 -3.896) 5.044 3.079 ( -4.696 -4.904 1.285) 6.910 3.352 ( 4.778 -0.533 -1.706) 5.101 3.420 ( -1.831 4.365 3.400) 5.828 3.470 ( 4.106 2.143 2.222) 5.137 3.846 ( 1.460 1.076 -3.619) 4.048 3.946 ( -6.275 -1.628 -3.037) 7.159 4.044 ( -4.804 -3.407 -3.729) 6.971 4.376 ( 1.240 0.294 -4.861) 5.025 4.458 ( 2.006 2.662 -7.141) 7.881 6.491 ( -2.793 -0.822 -4.554) 5.405 6.613 ( -2.082 0.330 -3.510) 4.094 7.280 ( 0.958 -0.412 4.217) 4.344 7.319 ( 1.079 0.300 1.200) 1.641 7.416 ( -2.508 0.145 12.660) 12.907 8.351 ( -1.239 0.251 -4.698) 4.865 8.589 ( 0.290 -0.011 -0.407) 0.500 8.783 ( 0.482 -0.072 -2.442) 2.490 13.642 ( 1.256 1.731 5.141) 5.568 14.589 ( -0.918 -1.120 -9.751) 9.858 ======================= Grid point 185 (61/125) ======================= q-point: (-0.33 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( -11.613 -5.849 12.892) 18.311 1.405 ( -12.949 8.015 5.323) 16.132 1.670 ( 1.682 -1.048 12.965) 13.115 1.766 ( -3.096 0.411 -4.336) 5.343 1.927 ( 6.868 0.553 -0.013) 6.890 2.127 ( 2.915 -1.965 5.363) 6.412 2.382 ( -4.187 -1.503 -1.776) 4.791 2.579 ( -3.488 2.728 0.194) 4.433 2.671 ( -8.439 -4.133 -5.146) 10.713 2.788 ( -0.103 1.966 0.453) 2.020 2.980 ( 1.570 3.844 -1.930) 4.579 3.041 ( -3.565 -7.209 1.837) 8.249 3.345 ( -2.266 1.008 3.902) 4.623 3.402 ( 1.880 1.156 -1.045) 2.442 3.591 ( 7.778 0.365 0.961) 7.845 3.749 ( -10.469 1.776 -1.977) 10.801 3.923 ( 3.538 2.291 -2.772) 5.045 4.004 ( -3.887 -5.596 -5.201) 8.572 4.371 ( -0.829 0.581 -4.537) 4.648 4.469 ( 1.319 3.749 -8.555) 9.434 6.447 ( -2.939 -1.464 -4.436) 5.519 6.569 ( -2.342 0.454 -3.357) 4.118 7.299 ( 0.486 -0.093 5.678) 5.699 7.326 ( -0.168 0.683 6.385) 6.424 7.375 ( -1.338 0.083 6.746) 6.878 8.324 ( -1.414 0.406 -4.682) 4.908 8.593 ( 0.183 -0.008 -0.351) 0.396 8.793 ( 0.583 -0.205 -2.536) 2.610 13.644 ( 1.017 2.959 5.085) 5.971 14.586 ( -0.715 -1.757 -9.136) 9.331 ======================= Grid point 186 (62/125) ======================= q-point: (-0.22 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -7.236 -1.393 16.802) 18.347 1.054 ( -16.920 8.787 9.289) 21.208 1.660 ( 0.193 6.593 21.288) 22.286 1.705 ( -3.200 0.871 -4.175) 5.332 1.991 ( -0.917 -2.108 4.295) 4.871 2.184 ( 1.991 -2.032 4.511) 5.333 2.355 ( 1.302 -1.877 -4.863) 5.373 2.557 ( -0.522 -0.021 -2.656) 2.707 2.572 ( -3.537 -1.034 -4.513) 5.826 2.768 ( -1.470 -1.830 0.420) 2.385 3.029 ( 5.744 1.520 1.350) 6.093 3.061 ( -0.456 -8.301 1.639) 8.474 3.319 ( -0.320 0.327 1.725) 1.785 3.400 ( -3.337 -0.493 -1.413) 3.657 3.528 ( -8.349 5.511 1.183) 10.074 3.719 ( 5.219 -1.678 -1.082) 5.588 3.964 ( 3.681 5.330 -2.459) 6.929 3.988 ( -3.388 -6.674 -5.253) 9.144 4.348 ( -0.730 1.492 -5.045) 5.311 4.439 ( -0.635 4.345 -8.966) 9.984 6.416 ( -1.812 -1.768 -4.083) 4.804 6.530 ( -1.479 0.478 -2.988) 3.368 7.272 ( -2.081 1.275 14.507) 14.711 7.327 ( 0.452 -0.034 4.439) 4.462 7.370 ( 0.373 0.500 1.108) 1.271 8.300 ( -0.837 0.226 -4.595) 4.676 8.595 ( 0.060 -0.016 -0.209) 0.218 8.805 ( 0.436 -0.389 -2.763) 2.824 13.631 ( 0.460 3.645 5.585) 6.685 14.592 ( -0.323 -1.940 -8.489) 8.714 ======================= Grid point 187 (63/125) ======================= q-point: (-0.11 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -0.000 11.499 11.740) 16.433 0.863 ( 0.000 -3.367 23.517) 23.757 1.595 ( -0.000 9.150 29.625) 31.006 1.662 ( -0.000 0.932 -6.097) 6.168 1.988 ( 0.000 -2.373 6.144) 6.587 2.216 ( 0.000 -1.333 1.697) 2.158 2.405 ( 0.000 -2.281 -7.713) 8.043 2.542 ( 0.000 -5.121 -3.033) 5.952 2.553 ( -0.000 5.390 -5.536) 7.727 2.776 ( 0.000 -3.181 3.742) 4.911 3.091 ( 0.000 -8.039 3.319) 8.697 3.208 ( 0.000 -1.923 2.823) 3.416 3.242 ( -0.000 0.942 -2.038) 2.246 3.319 ( 0.000 -0.113 -0.321) 0.340 3.437 ( -0.000 6.539 -0.166) 6.541 3.786 ( 0.000 -2.243 -1.018) 2.463 3.956 ( -0.000 6.068 -2.857) 6.707 4.001 ( 0.000 -6.881 -2.940) 7.483 4.319 ( -0.000 4.092 -8.035) 9.017 4.403 ( -0.000 2.435 -7.008) 7.419 6.413 ( 0.000 -1.537 -3.704) 4.010 6.512 ( -0.000 0.464 -2.544) 2.586 7.239 ( -0.000 1.263 15.934) 15.984 7.331 ( -0.000 0.142 4.323) 4.326 7.370 ( -0.000 0.492 0.999) 1.114 8.292 ( -0.000 0.069 -4.629) 4.630 8.596 ( 0.000 -0.019 -0.081) 0.084 8.813 ( 0.000 -0.428 -3.036) 3.066 13.606 ( -0.000 3.200 6.771) 7.489 14.603 ( 0.000 -1.553 -8.147) 8.293 ======================= Grid point 190 (64/125) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -13.242 0.000 0.055) 13.242 1.468 ( 2.014 -0.000 13.401) 13.551 1.702 ( -0.522 0.000 3.409) 3.449 1.729 ( 8.069 -0.000 1.892) 8.288 1.919 ( 3.738 -0.000 -0.375) 3.756 2.046 ( -2.495 0.000 3.028) 3.924 2.386 ( -1.753 0.000 -1.495) 2.304 2.670 ( 0.838 -0.000 3.351) 3.454 2.817 ( 0.394 -0.000 -0.548) 0.675 2.918 ( 6.903 -0.000 -1.111) 6.992 3.086 ( 7.461 -0.000 -4.363) 8.643 3.142 ( -6.325 0.000 -1.432) 6.485 3.272 ( -10.748 0.000 0.711) 10.772 3.323 ( 2.276 -0.000 0.308) 2.297 3.505 ( 9.931 -0.000 -3.029) 10.383 3.762 ( -0.773 0.000 2.700) 2.809 4.111 ( 3.048 -0.000 -2.158) 3.735 4.154 ( -7.056 0.000 -10.039) 12.270 4.297 ( 2.219 -0.000 -3.701) 4.315 4.411 ( 2.305 -0.000 -5.370) 5.844 6.538 ( 0.273 -0.000 -4.225) 4.234 6.635 ( 1.229 -0.000 -2.889) 3.140 7.271 ( -0.792 0.000 4.154) 4.229 7.298 ( -0.251 0.000 1.455) 1.476 7.464 ( 0.983 -0.000 11.335) 11.377 8.354 ( 0.895 -0.000 -3.864) 3.966 8.585 ( -0.170 0.000 -0.270) 0.319 8.777 ( -0.265 0.000 -2.272) 2.287 13.607 ( 1.213 -0.000 6.171) 6.289 14.613 ( -0.680 0.000 -9.742) 9.766 ======================= Grid point 191 (65/125) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -11.083 -4.357 1.135) 11.963 1.484 ( -1.443 -2.673 8.063) 8.617 1.694 ( 0.681 0.343 4.364) 4.430 1.822 ( 2.255 0.490 -2.354) 3.296 1.964 ( 0.451 5.326 2.698) 5.988 1.998 ( 1.160 1.337 0.684) 1.898 2.374 ( -0.463 -1.783 -1.022) 2.106 2.719 ( 3.322 -1.041 2.053) 4.041 2.803 ( -3.306 -1.588 -0.096) 3.669 2.972 ( -1.980 0.105 1.587) 2.539 3.058 ( -7.762 0.202 -1.975) 8.012 3.071 ( -3.512 0.478 -3.746) 5.157 3.223 ( 6.809 -0.262 -2.418) 7.231 3.390 ( 4.785 0.111 1.844) 5.129 3.632 ( 3.172 6.855 -0.183) 7.555 3.743 ( -0.728 -6.010 1.998) 6.375 4.029 ( -6.287 -0.053 -10.262) 12.035 4.101 ( -3.681 -0.054 -0.692) 3.746 4.344 ( 2.846 0.402 -4.591) 5.417 4.454 ( 2.286 0.136 -5.746) 6.185 6.524 ( -1.737 -0.028 -4.627) 4.943 6.641 ( -0.547 0.015 -3.440) 3.484 7.264 ( 0.028 -0.092 4.159) 4.160 7.302 ( 0.685 -0.068 0.658) 0.953 7.460 ( -1.185 0.330 12.431) 12.491 8.363 ( -0.119 -0.167 -4.252) 4.256 8.584 ( 0.140 -0.003 -0.377) 0.402 8.776 ( 0.163 -0.008 -2.386) 2.391 13.634 ( 1.790 0.168 5.358) 5.651 14.596 ( -1.240 -0.127 -10.087) 10.164 ======================= Grid point 192 (66/125) ======================= q-point: (-0.56 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( -5.895 -3.724 3.250) 7.693 1.483 ( -1.973 -6.888 3.191) 7.844 1.704 ( -0.027 3.088 8.841) 9.365 1.819 ( -1.510 0.291 -3.702) 4.009 1.894 ( -1.183 2.528 -0.125) 2.794 2.050 ( 3.947 2.206 2.177) 5.018 2.385 ( -0.323 -1.667 -0.977) 1.959 2.723 ( -6.912 -2.489 -1.160) 7.438 2.780 ( 1.674 1.521 1.937) 2.978 2.805 ( -10.477 0.582 -2.017) 10.686 2.978 ( -2.750 -3.130 0.659) 4.219 3.071 ( 0.544 2.318 -3.665) 4.371 3.338 ( 4.972 -1.060 -1.978) 5.455 3.473 ( 2.190 2.016 3.764) 4.799 3.516 ( -3.966 3.443 4.222) 6.739 3.839 ( 5.300 -1.541 -3.110) 6.335 3.933 ( -5.497 0.012 -6.867) 8.796 4.007 ( -6.387 -1.417 -1.512) 6.715 4.380 ( 1.135 0.206 -4.673) 4.814 4.488 ( 2.235 1.119 -6.259) 6.739 6.480 ( -3.218 -0.437 -5.027) 5.985 6.617 ( -2.007 0.144 -3.921) 4.407 7.274 ( 0.796 -0.371 4.200) 4.291 7.322 ( 1.402 0.104 0.479) 1.485 7.422 ( -2.435 0.487 13.118) 13.351 8.352 ( -1.134 -0.067 -4.641) 4.778 8.589 ( 0.290 -0.013 -0.484) 0.564 8.782 ( 0.448 -0.030 -2.510) 2.550 13.665 ( 2.084 1.044 4.556) 5.117 14.574 ( -1.464 -0.730 -10.088) 10.220 ======================= Grid point 193 (67/125) ======================= q-point: (-0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( -3.192 2.944 6.628) 7.923 1.482 ( -7.654 -1.602 -1.787) 8.021 1.643 ( 0.661 1.254 14.983) 15.050 1.778 ( -2.558 0.707 -3.569) 4.448 1.926 ( 4.056 -0.588 -0.759) 4.168 2.081 ( -0.925 -3.306 2.920) 4.507 2.375 ( -1.435 0.321 -0.226) 1.488 2.600 ( -10.092 -2.266 -2.885) 10.738 2.625 ( -4.248 -0.121 -0.549) 4.285 2.816 ( 0.836 1.689 -1.681) 2.525 2.965 ( -1.638 -2.202 3.071) 4.119 3.029 ( -1.786 2.514 -2.383) 3.897 3.355 ( -4.796 0.283 4.501) 6.584 3.403 ( 1.231 -0.710 -1.487) 2.057 3.601 ( 6.892 0.954 1.203) 7.061 3.786 ( -9.093 2.548 -0.701) 9.469 3.916 ( -0.814 -2.700 -6.807) 7.368 3.967 ( 3.262 0.492 -1.577) 3.656 4.379 ( -0.773 0.407 -4.122) 4.213 4.512 ( 1.389 1.744 -7.257) 7.592 6.426 ( -3.373 -1.119 -5.177) 6.279 6.574 ( -2.358 0.264 -4.127) 4.760 7.294 ( 0.964 -0.511 4.415) 4.548 7.338 ( -0.018 0.714 5.869) 5.913 7.379 ( -1.155 0.467 8.081) 8.177 8.327 ( -1.496 0.094 -4.748) 4.979 8.593 ( 0.177 -0.016 -0.509) 0.539 8.791 ( 0.502 -0.094 -2.592) 2.642 13.687 ( 1.843 2.316 3.832) 4.841 14.559 ( -1.207 -1.554 -9.717) 9.914 ======================= Grid point 194 (68/125) ======================= q-point: (-0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 1.524 8.043 10.336) 13.185 1.217 ( -14.908 10.434 3.821) 18.594 1.703 ( 1.975 -1.460 10.749) 11.026 1.724 ( -1.980 1.735 -1.526) 3.043 1.953 ( -2.980 -2.489 4.146) 5.680 2.124 ( 2.584 -5.463 3.737) 7.105 2.355 ( 0.750 1.025 -1.181) 1.734 2.479 ( -7.066 -4.946 -4.232) 9.608 2.604 ( 1.841 -0.233 0.313) 1.882 2.767 ( -3.992 2.409 -3.068) 5.582 2.950 ( -1.469 -3.752 3.618) 5.415 3.048 ( 4.619 -0.405 -0.462) 4.659 3.314 ( -0.960 -0.963 2.740) 3.059 3.381 ( -5.550 -1.312 -3.325) 6.601 3.611 ( -4.850 4.740 1.063) 6.864 3.715 ( 5.478 0.685 1.262) 5.663 3.899 ( -3.094 -4.252 -5.665) 7.729 4.039 ( 4.931 3.883 -2.702) 6.833 4.357 ( -1.137 -0.010 -3.823) 3.988 4.502 ( -0.265 3.166 -8.344) 8.929 6.387 ( -2.073 -1.769 -4.969) 5.667 6.536 ( -1.521 0.324 -3.977) 4.270 7.295 ( -1.242 1.494 13.252) 13.393 7.322 ( 0.122 -0.541 5.481) 5.509 7.380 ( 0.726 0.691 0.340) 1.058 8.303 ( -1.018 0.124 -4.604) 4.716 8.595 ( 0.049 -0.022 -0.423) 0.426 8.800 ( 0.339 -0.237 -2.665) 2.697 13.690 ( 1.015 3.536 3.470) 5.057 14.557 ( -0.605 -2.212 -9.122) 9.406 ======================= Grid point 195 (69/125) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -0.000 5.960 14.732) 15.892 0.879 ( -0.000 15.072 7.424) 16.801 1.682 ( -0.000 1.524 -5.450) 5.660 1.713 ( -0.000 4.277 19.114) 19.587 1.939 ( 0.000 -3.552 5.730) 6.742 2.187 ( 0.000 -2.684 5.878) 6.462 2.386 ( -0.000 0.251 -6.069) 6.074 2.440 ( 0.000 -7.263 -2.536) 7.693 2.651 ( -0.000 6.847 -6.537) 9.467 2.697 ( 0.000 -6.563 3.381) 7.383 2.974 ( 0.000 -5.866 2.884) 6.536 3.160 ( 0.000 -3.839 1.939) 4.301 3.263 ( -0.000 1.597 -4.018) 4.324 3.317 ( 0.000 -0.539 1.183) 1.299 3.536 ( -0.000 5.845 2.016) 6.183 3.772 ( -0.000 0.267 0.456) 0.528 3.899 ( 0.000 -5.572 -5.208) 7.627 4.050 ( -0.000 5.456 -3.228) 6.339 4.347 ( -0.000 0.011 -4.084) 4.084 4.465 ( -0.000 4.388 -9.139) 10.138 6.384 ( 0.000 -2.024 -4.506) 4.940 6.519 ( -0.000 0.386 -3.534) 3.555 7.266 ( -0.000 1.943 15.600) 15.721 7.329 ( 0.000 -0.433 4.065) 4.088 7.380 ( -0.000 0.834 0.242) 0.869 8.293 ( -0.000 0.073 -4.536) 4.537 8.596 ( 0.000 -0.026 -0.302) 0.303 8.806 ( 0.000 -0.397 -2.758) 2.786 13.668 ( -0.000 4.153 4.062) 5.809 14.571 ( 0.000 -2.372 -8.631) 8.951 ======================= Grid point 200 (70/125) ======================= q-point: (-0.67 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -1.669 0.000 0.180) 1.678 1.421 ( -3.742 0.000 4.357) 5.743 1.725 ( 1.650 -0.000 7.468) 7.648 1.822 ( -1.504 0.000 -3.697) 3.991 1.914 ( -3.140 0.000 0.845) 3.251 2.073 ( 1.408 -0.000 0.621) 1.539 2.370 ( 0.673 -0.000 -0.219) 0.708 2.701 ( -6.500 0.000 -0.387) 6.512 2.787 ( 2.140 -0.000 -1.550) 2.642 2.818 ( -11.635 0.000 1.787) 11.771 2.947 ( -1.355 0.000 0.894) 1.624 3.094 ( 0.626 -0.000 -4.993) 5.032 3.328 ( 4.995 -0.000 -1.926) 5.354 3.488 ( 3.738 -0.000 3.593) 5.185 3.550 ( -8.228 0.000 5.495) 9.894 3.822 ( 7.513 -0.000 -2.598) 7.950 3.936 ( -4.148 0.000 -9.777) 10.621 3.996 ( -7.514 0.000 0.046) 7.514 4.382 ( 1.151 -0.000 -4.454) 4.601 4.496 ( 2.212 -0.000 -5.880) 6.282 6.477 ( -3.386 0.000 -5.240) 6.239 6.618 ( -1.983 0.000 -4.062) 4.520 7.270 ( 0.704 -0.000 4.212) 4.271 7.323 ( 1.534 -0.000 0.265) 1.557 7.427 ( -2.413 0.000 13.107) 13.327 8.351 ( -1.076 0.000 -4.545) 4.670 8.588 ( 0.288 -0.000 -0.505) 0.581 8.782 ( 0.443 -0.000 -2.539) 2.577 13.673 ( 2.392 -0.000 4.373) 4.985 14.568 ( -1.683 0.000 -10.231) 10.368 ======================= Grid point 202 (71/125) ======================= q-point: (-0.56 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 5.819 5.711 -0.803) 8.193 1.384 ( -2.729 -6.548 1.738) 7.303 1.696 ( -3.691 2.767 12.054) 12.907 1.784 ( -2.360 0.117 -3.946) 4.599 1.917 ( 3.301 -0.334 -1.415) 3.607 2.040 ( -4.972 -1.483 1.796) 5.490 2.382 ( 0.236 0.311 0.510) 0.642 2.570 ( -12.125 -0.824 -2.972) 12.511 2.605 ( -5.199 -1.864 -0.174) 5.526 2.861 ( 3.505 3.441 -0.813) 4.978 2.936 ( -0.216 -2.117 0.080) 2.130 3.063 ( -3.947 1.447 -1.052) 4.333 3.357 ( -7.117 0.034 5.174) 8.799 3.389 ( 1.037 -0.748 -2.493) 2.802 3.615 ( 6.409 0.597 1.824) 6.690 3.820 ( -8.043 1.433 0.966) 8.227 3.883 ( -2.503 -1.285 -7.631) 8.133 3.974 ( 6.597 0.160 -2.268) 6.978 4.384 ( -0.857 0.184 -3.242) 3.359 4.528 ( 1.467 0.438 -6.379) 6.560 6.413 ( -3.667 -0.408 -5.723) 6.809 6.577 ( -2.367 0.074 -4.579) 5.155 7.287 ( 0.933 -0.301 4.262) 4.373 7.346 ( 0.509 0.268 4.219) 4.258 7.386 ( -1.277 0.320 9.408) 9.500 8.328 ( -1.478 -0.025 -4.651) 4.880 8.593 ( 0.173 -0.011 -0.574) 0.599 8.790 ( 0.485 -0.016 -2.666) 2.709 13.713 ( 2.301 0.855 3.310) 4.121 14.541 ( -1.535 -0.618 -10.158) 10.292 ======================= Grid point 203 (72/125) ======================= q-point: (-0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 6.609 13.608 1.389) 15.191 1.339 ( -8.237 3.029 -0.263) 8.780 1.655 ( 1.362 -3.286 11.950) 12.468 1.741 ( -2.152 0.505 -3.730) 4.336 1.920 ( -5.142 -1.373 3.779) 6.528 2.034 ( 3.468 -4.986 0.902) 6.140 2.348 ( -4.674 -2.006 -0.244) 5.092 2.434 ( -3.103 -0.537 -3.432) 4.658 2.560 ( -2.605 -4.000 2.243) 5.274 2.836 ( -1.726 5.424 -5.464) 7.890 2.941 ( -1.841 1.516 5.623) 6.108 3.019 ( 2.191 -3.084 -0.697) 3.846 3.296 ( -1.321 -1.097 2.226) 2.811 3.365 ( -4.526 -0.705 -5.014) 6.791 3.676 ( -2.655 3.339 1.426) 4.498 3.726 ( 3.944 0.325 2.191) 4.524 3.852 ( -2.572 -1.869 -5.417) 6.281 4.084 ( 5.879 1.804 -2.627) 6.688 4.354 ( -2.049 -0.212 -2.182) 3.001 4.537 ( 0.372 1.408 -7.171) 7.317 6.364 ( -2.318 -1.079 -5.830) 6.366 6.540 ( -1.556 0.142 -4.765) 5.014 7.305 ( 0.610 -0.432 4.842) 4.899 7.323 ( -1.419 0.864 13.610) 13.711 7.390 ( 0.923 0.502 -0.248) 1.079 8.304 ( -1.062 0.011 -4.525) 4.648 8.595 ( 0.041 -0.023 -0.550) 0.552 8.798 ( 0.308 -0.059 -2.725) 2.743 13.736 ( 1.382 2.051 2.476) 3.499 14.527 ( -0.855 -1.459 -9.847) 9.991 ======================= Grid point 204 (73/125) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -0.000 13.522 3.177) 13.890 1.108 ( -0.000 13.013 4.404) 13.738 1.706 ( -0.000 1.361 -4.782) 4.972 1.717 ( 0.000 -3.371 11.573) 12.054 1.884 ( 0.000 -3.163 5.106) 6.006 2.122 ( 0.000 -5.224 4.291) 6.760 2.329 ( 0.000 -6.331 -2.783) 6.916 2.408 ( -0.000 1.830 -2.653) 3.223 2.583 ( 0.000 -7.135 3.993) 8.176 2.762 ( -0.000 6.786 -6.962) 9.722 2.922 ( 0.000 -0.762 5.029) 5.086 3.094 ( 0.000 -4.350 0.722) 4.409 3.288 ( -0.000 1.443 -5.865) 6.040 3.300 ( 0.000 -1.420 1.194) 1.855 3.619 ( -0.000 4.474 3.045) 5.412 3.786 ( -0.000 1.201 1.528) 1.943 3.828 ( 0.000 -3.501 -5.630) 6.630 4.122 ( -0.000 3.587 -3.397) 4.940 4.337 ( 0.000 -1.060 -2.236) 2.475 4.522 ( -0.000 2.718 -7.885) 8.341 6.354 ( 0.000 -1.640 -5.527) 5.765 6.524 ( -0.000 0.206 -4.527) 4.532 7.296 ( -0.000 1.718 15.191) 15.287 7.318 ( 0.000 -0.833 4.145) 4.228 7.394 ( -0.000 0.757 -0.668) 1.010 8.294 ( -0.000 0.030 -4.435) 4.435 8.595 ( 0.000 -0.031 -0.485) 0.486 8.801 ( 0.000 -0.152 -2.721) 2.725 13.727 ( -0.000 3.115 2.393) 3.928 14.534 ( 0.000 -2.101 -9.413) 9.645 ======================= Grid point 211 (74/125) ======================= q-point: (-0.56 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 9.610 -0.000 -6.613) 11.666 1.305 ( -2.085 0.000 2.705) 3.415 1.633 ( -3.747 0.000 13.302) 13.819 1.743 ( -2.106 0.000 -4.560) 5.023 1.910 ( -6.812 0.000 3.581) 7.696 1.991 ( 4.323 -0.000 -0.131) 4.325 2.327 ( -7.368 0.000 -0.808) 7.413 2.434 ( -1.071 0.000 -2.607) 2.818 2.522 ( -3.677 0.000 2.425) 4.405 2.898 ( -2.072 0.000 -6.190) 6.528 2.967 ( 4.715 -0.000 -1.244) 4.877 2.969 ( -4.859 0.000 7.197) 8.684 3.286 ( -1.354 0.000 1.612) 2.105 3.359 ( -3.804 0.000 -5.599) 6.769 3.713 ( -3.916 0.000 4.150) 5.705 3.719 ( 4.909 -0.000 -0.264) 4.916 3.837 ( -2.078 0.000 -5.081) 5.489 4.098 ( 6.261 -0.000 -2.510) 6.745 4.353 ( -2.494 0.000 -1.194) 2.765 4.548 ( 0.651 -0.000 -6.785) 6.816 6.355 ( -2.421 0.000 -6.183) 6.640 6.541 ( -1.564 0.000 -5.061) 5.297 7.300 ( 0.619 -0.000 4.289) 4.334 7.331 ( -1.325 0.000 13.978) 14.040 7.394 ( 0.966 -0.000 -0.423) 1.055 8.304 ( -1.054 0.000 -4.476) 4.599 8.594 ( 0.038 -0.000 -0.583) 0.585 8.797 ( 0.305 -0.000 -2.776) 2.793 13.752 ( 1.505 -0.000 2.258) 2.713 14.515 ( -0.956 0.000 -10.178) 10.223 ======================= Grid point 213 (75/125) ======================= q-point: (-0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( -0.000 10.670 -6.189) 12.335 1.263 ( -0.000 5.634 2.877) 6.326 1.627 ( 0.000 -6.373 12.016) 13.602 1.720 ( -0.000 0.311 -4.572) 4.582 1.847 ( 0.000 -1.249 4.658) 4.823 2.050 ( 0.000 -2.837 1.804) 3.362 2.255 ( 0.000 -2.556 -3.185) 4.084 2.429 ( -0.000 0.726 -1.599) 1.756 2.495 ( 0.000 -3.262 4.843) 5.839 2.851 ( -0.000 3.782 -6.675) 7.672 2.930 ( -0.000 0.819 7.174) 7.221 3.032 ( 0.000 -2.867 -1.165) 3.095 3.281 ( 0.000 -0.743 0.671) 1.001 3.305 ( -0.000 0.566 -6.845) 6.868 3.673 ( -0.000 2.125 4.550) 5.022 3.787 ( 0.000 -1.634 -6.520) 6.721 3.801 ( -0.000 0.589 2.012) 2.097 4.161 ( -0.000 1.234 -3.461) 3.675 4.322 ( 0.000 -0.593 0.051) 0.595 4.550 ( -0.000 0.871 -7.136) 7.189 6.335 ( 0.000 -0.628 -6.219) 6.251 6.526 ( -0.000 0.063 -5.136) 5.137 7.307 ( 0.000 -0.418 4.276) 4.296 7.316 ( -0.000 0.681 14.907) 14.923 7.402 ( -0.000 0.300 -1.258) 1.293 8.294 ( -0.000 0.003 -4.370) 4.370 8.595 ( 0.000 -0.016 -0.565) 0.565 8.800 ( 0.000 -0.019 -2.798) 2.798 13.762 ( -0.000 1.128 1.885) 2.197 14.510 ( 0.000 -0.840 -10.061) 10.096 ======================= Grid point 255 (76/125) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 0.000 0.000 14.009) 14.009 1.374 ( 0.000 0.000 23.890) 23.890 1.508 ( 0.000 0.000 -9.004) 9.004 1.984 ( 0.000 0.000 11.278) 11.278 2.136 ( 0.000 0.000 7.020) 7.020 2.275 ( 0.000 0.000 -7.259) 7.259 2.323 ( 0.000 0.000 3.484) 3.484 2.449 ( 0.000 0.000 9.494) 9.494 2.501 ( 0.000 0.000 -5.196) 5.196 2.899 ( 0.000 0.000 5.949) 5.949 3.198 ( 0.000 0.000 -2.799) 2.799 3.248 ( 0.000 0.000 -1.992) 1.992 3.256 ( 0.000 0.000 2.981) 2.981 3.310 ( 0.000 0.000 1.472) 1.472 3.322 ( 0.000 0.000 -1.051) 1.051 3.790 ( 0.000 0.000 -1.385) 1.385 3.840 ( 0.000 0.000 -2.359) 2.359 3.936 ( 0.000 0.000 -20.053) 20.053 4.106 ( 0.000 0.000 2.135) 2.135 4.309 ( 0.000 0.000 -4.253) 4.253 6.385 ( 0.000 0.000 -1.022) 1.022 6.462 ( 0.000 0.000 -2.625) 2.625 7.398 ( 0.000 0.000 2.023) 2.023 7.407 ( 0.000 0.000 3.274) 3.274 7.533 ( 0.000 0.000 15.598) 15.598 8.182 ( 0.000 0.000 -6.917) 6.917 8.602 ( 0.000 0.000 0.742) 0.742 8.749 ( 0.000 0.000 -3.788) 3.788 13.764 ( 0.000 0.000 11.050) 11.050 14.439 ( 0.000 0.000 -10.568) 10.568 ======================= Grid point 256 (77/125) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 15.780 -2.326 9.916) 18.781 1.389 ( 3.451 3.166 20.950) 21.467 1.569 ( 5.931 -0.161 -6.790) 9.017 1.961 ( -2.492 0.103 9.441) 9.764 2.079 ( -6.166 0.576 1.780) 6.444 2.298 ( 2.016 3.823 -0.904) 4.416 2.354 ( 4.004 -2.997 3.737) 6.244 2.457 ( -0.215 -2.660 8.461) 8.872 2.544 ( 5.428 2.011 -4.115) 7.102 2.852 ( -3.187 1.518 3.778) 5.171 3.014 ( -9.993 -0.816 0.280) 10.030 3.217 ( 0.180 7.212 -0.847) 7.264 3.310 ( -0.911 -2.148 -1.388) 2.715 3.368 ( 2.760 -2.888 2.477) 4.701 3.483 ( 13.758 -0.774 -0.130) 13.781 3.727 ( -5.377 2.235 -1.470) 6.005 3.802 ( -4.701 -4.173 -6.184) 8.818 3.945 ( 2.765 4.766 -13.641) 14.712 4.163 ( 2.612 -5.193 -0.794) 5.867 4.314 ( 0.257 -0.282 -3.953) 3.971 6.394 ( 1.471 1.001 -1.096) 2.090 6.474 ( 1.418 0.240 -2.773) 3.123 7.390 ( -0.850 0.055 2.074) 2.242 7.400 ( -0.694 0.163 3.180) 3.259 7.555 ( 2.210 -0.398 15.007) 15.174 8.191 ( 0.957 -0.092 -6.749) 6.817 8.601 ( -0.123 0.078 0.708) 0.723 8.745 ( -0.303 0.113 -3.702) 3.716 13.764 ( -0.275 -0.480 10.730) 10.744 14.434 ( -0.172 0.829 -10.694) 10.728 ======================= Grid point 257 (78/125) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 13.845 2.059 8.119) 16.182 1.462 ( 6.989 1.053 12.588) 14.436 1.682 ( 6.369 1.642 -4.222) 7.816 1.899 ( -3.811 0.440 6.805) 7.811 1.923 ( -10.355 -0.062 0.210) 10.357 2.269 ( -1.913 3.241 0.840) 3.857 2.455 ( 0.626 -1.818 13.300) 13.438 2.523 ( 9.343 -1.165 -0.827) 9.452 2.646 ( 8.052 3.739 -3.880) 9.689 2.810 ( -0.506 -0.755 3.056) 3.188 2.894 ( -5.365 -3.429 -0.555) 6.392 3.166 ( 0.733 5.733 0.055) 5.780 3.313 ( -1.188 -3.318 -2.461) 4.299 3.417 ( -0.010 -1.337 4.113) 4.325 3.595 ( -5.626 2.870 -2.609) 6.834 3.692 ( 4.413 -0.767 -1.607) 4.759 3.792 ( 3.877 -3.552 -5.717) 7.768 3.958 ( 2.877 4.214 -9.666) 10.930 4.244 ( 1.553 -4.841 -2.975) 5.891 4.316 ( -0.500 -0.581 -3.321) 3.408 6.420 ( 2.382 1.416 -1.280) 3.053 6.505 ( 2.281 0.354 -3.123) 3.883 7.369 ( -1.321 0.137 1.925) 2.339 7.380 ( -1.199 0.352 2.982) 3.233 7.608 ( 3.102 -0.452 14.002) 14.348 8.216 ( 1.571 -0.204 -6.412) 6.605 8.597 ( -0.261 0.120 0.629) 0.691 8.737 ( -0.474 0.156 -3.525) 3.560 13.762 ( -0.444 -0.726 9.976) 10.012 14.421 ( -0.245 1.283 -11.037) 11.114 ======================= Grid point 258 (79/125) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 9.049 8.191 9.964) 15.756 1.577 ( 2.909 -1.920 1.398) 3.756 1.723 ( -2.631 3.158 -1.687) 4.443 1.755 ( -4.675 -1.046 -1.430) 4.999 1.870 ( 0.976 -2.160 7.611) 7.972 2.182 ( -4.444 3.968 3.065) 6.700 2.457 ( -0.613 -0.741 8.993) 9.045 2.726 ( 10.318 -1.287 0.157) 10.400 2.749 ( 5.019 1.421 -1.656) 5.473 2.820 ( 1.052 -0.411 1.432) 1.823 2.880 ( 0.677 -2.565 -1.853) 3.237 3.167 ( 3.052 3.739 -0.012) 4.827 3.309 ( -2.063 -0.239 -2.919) 3.582 3.393 ( -3.812 -4.512 1.200) 6.027 3.484 ( -5.543 -1.198 2.090) 6.044 3.719 ( 2.474 1.212 -8.884) 9.301 3.915 ( 3.677 1.483 -2.789) 4.847 4.005 ( 5.773 0.826 -5.064) 7.724 4.285 ( -1.389 -3.796 -3.367) 5.261 4.309 ( 0.253 -0.071 -3.011) 3.022 6.452 ( 2.204 1.159 -1.470) 2.892 6.544 ( 2.127 0.283 -3.503) 4.108 7.344 ( -1.273 0.181 1.660) 2.099 7.355 ( -1.195 0.386 2.806) 3.074 7.663 ( 2.537 -0.243 13.301) 13.543 8.246 ( 1.498 -0.234 -6.176) 6.359 8.590 ( -0.321 0.106 0.556) 0.651 8.728 ( -0.434 0.125 -3.384) 3.414 13.760 ( -0.412 -0.631 9.209) 9.240 14.407 ( -0.198 1.141 -11.461) 11.520 ======================= Grid point 259 (80/125) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 3.104 6.094 3.713) 7.782 1.577 ( -2.817 -2.269 1.721) 4.006 1.643 ( -0.996 0.546 0.930) 1.468 1.758 ( 0.741 -0.350 -2.869) 2.984 1.942 ( 3.740 -3.218 5.936) 7.719 2.064 ( -4.851 3.771 7.015) 9.326 2.454 ( -0.162 -0.213 8.049) 8.054 2.763 ( -0.617 -0.423 -0.131) 0.760 2.851 ( 3.657 0.961 -0.775) 3.859 2.861 ( -0.156 -2.082 -3.778) 4.317 2.992 ( 10.343 0.446 1.147) 10.416 3.160 ( -4.377 -0.886 -1.277) 4.645 3.227 ( -3.014 3.685 0.177) 4.764 3.390 ( -0.575 -2.698 0.532) 2.810 3.431 ( -1.989 -1.800 -1.505) 3.076 3.786 ( 4.724 -0.276 -11.519) 12.453 3.904 ( -2.002 2.027 -0.827) 2.967 4.091 ( 2.755 0.049 -1.920) 3.359 4.269 ( -1.295 -0.929 -1.449) 2.154 4.327 ( 0.562 -0.580 -4.632) 4.701 6.474 ( 0.896 0.439 -1.583) 1.872 6.570 ( 0.874 0.103 -3.754) 3.856 7.326 ( -0.540 0.088 1.496) 1.593 7.337 ( -0.514 0.170 2.714) 2.768 7.696 ( 0.964 -0.059 13.013) 13.049 8.267 ( 0.626 -0.105 -6.101) 6.134 8.585 ( -0.157 0.042 0.528) 0.552 8.721 ( -0.178 0.047 -3.324) 3.329 13.758 ( -0.168 -0.248 8.754) 8.759 14.398 ( -0.073 0.454 -11.757) 11.766 ======================= Grid point 265 (81/125) ======================= q-point: ( 0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 15.917 -0.000 4.964) 16.673 1.477 ( 4.857 -0.000 13.995) 14.814 1.702 ( 7.919 -0.000 -1.974) 8.161 1.903 ( -3.975 0.000 6.592) 7.698 1.921 ( -10.861 0.000 0.939) 10.901 2.291 ( -2.133 0.000 4.781) 5.235 2.441 ( -0.167 0.000 9.813) 9.815 2.515 ( 11.596 -0.000 0.465) 11.606 2.682 ( 8.751 -0.000 -4.169) 9.693 2.811 ( -1.638 0.000 0.822) 1.833 2.854 ( -7.069 0.000 1.911) 7.323 3.242 ( -0.913 0.000 -2.795) 2.940 3.257 ( -0.606 0.000 -1.101) 1.257 3.406 ( -0.529 0.000 4.329) 4.361 3.621 ( -6.581 0.000 1.887) 6.846 3.705 ( -1.585 0.000 -6.685) 6.870 3.738 ( 12.437 -0.000 -3.355) 12.882 4.006 ( 1.680 -0.000 -14.488) 14.585 4.192 ( 2.588 -0.000 -0.093) 2.590 4.313 ( -0.233 0.000 -3.492) 3.500 6.432 ( 2.142 -0.000 -1.214) 2.463 6.508 ( 2.217 -0.000 -2.787) 3.561 7.370 ( -1.314 0.000 2.098) 2.476 7.383 ( -1.206 0.000 3.078) 3.306 7.605 ( 3.258 -0.000 14.017) 14.391 8.214 ( 1.555 -0.000 -6.360) 6.547 8.598 ( -0.276 0.000 0.656) 0.711 8.738 ( -0.501 0.000 -3.536) 3.571 13.756 ( -0.339 0.000 10.494) 10.500 14.431 ( -0.418 0.000 -11.073) 11.080 ======================= Grid point 266 (82/125) ======================= q-point: ( 0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 5.773 1.394 5.860) 8.344 1.539 ( 1.099 -2.061 4.697) 5.246 1.740 ( -5.565 -0.275 0.635) 5.608 1.804 ( -0.601 4.459 0.380) 4.516 1.847 ( 2.196 -0.952 5.161) 5.689 2.231 ( -4.039 1.707 4.503) 6.285 2.444 ( -0.001 -0.752 10.072) 10.100 2.717 ( 10.192 0.177 -0.262) 10.197 2.756 ( -1.591 -0.518 0.933) 1.915 2.805 ( 0.411 -0.817 -0.502) 1.043 2.856 ( 8.201 -0.379 -2.045) 8.460 3.216 ( -0.609 1.976 -1.490) 2.548 3.297 ( 3.096 -0.872 -2.742) 4.227 3.343 ( -4.710 -1.606 1.247) 5.130 3.479 ( -8.110 0.118 1.465) 8.242 3.727 ( 2.682 0.039 -5.428) 6.054 3.938 ( 8.302 1.155 -2.888) 8.866 4.013 ( 0.417 0.147 -10.243) 10.252 4.235 ( 0.904 -1.962 -1.445) 2.599 4.310 ( 0.257 0.104 -3.124) 3.136 6.465 ( 1.711 0.470 -1.387) 2.252 6.547 ( 2.007 0.110 -3.096) 3.691 7.346 ( -1.327 0.058 1.872) 2.296 7.359 ( -1.315 0.141 2.898) 3.185 7.661 ( 2.769 -0.066 13.183) 13.471 8.243 ( 1.522 -0.123 -6.034) 6.224 8.592 ( -0.361 0.044 0.592) 0.695 8.729 ( -0.486 0.055 -3.375) 3.411 13.752 ( -0.163 -0.249 9.800) 9.804 14.420 ( -0.638 0.445 -11.500) 11.526 ======================= Grid point 267 (83/125) ======================= q-point: ( 0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( -11.003 -6.695 4.278) 13.572 1.616 ( 2.237 -0.553 3.228) 3.966 1.702 ( -1.134 5.288 -0.291) 5.416 1.754 ( 0.764 -0.265 -2.154) 2.301 1.926 ( 5.395 1.553 6.086) 8.279 2.128 ( -4.768 3.490 5.201) 7.872 2.450 ( 0.224 -0.336 9.238) 9.247 2.741 ( -0.587 -1.942 1.376) 2.452 2.825 ( 0.552 -1.555 -1.181) 2.029 2.874 ( 5.998 0.893 -2.290) 6.482 3.006 ( 9.061 1.169 -0.891) 9.179 3.140 ( -6.764 -1.368 -0.837) 6.952 3.270 ( -7.035 1.629 0.109) 7.221 3.346 ( 1.871 -2.118 0.028) 2.826 3.432 ( 4.632 1.090 -1.849) 5.105 3.777 ( 2.538 -0.819 -7.897) 8.335 3.932 ( -3.961 1.695 -4.653) 6.341 4.081 ( 2.787 -1.196 -2.676) 4.045 4.254 ( 0.580 -0.646 -1.407) 1.653 4.326 ( 1.415 0.233 -3.853) 4.111 6.480 ( 0.233 0.307 -1.553) 1.600 6.572 ( 0.729 0.083 -3.552) 3.627 7.326 ( -0.701 0.013 1.607) 1.753 7.339 ( -0.781 0.087 2.755) 2.865 7.697 ( 1.150 0.068 12.864) 12.915 8.265 ( 0.723 -0.152 -5.979) 6.025 8.586 ( -0.222 0.029 0.545) 0.589 8.722 ( -0.246 0.039 -3.312) 3.322 13.755 ( 0.203 -0.168 9.022) 9.026 14.404 ( -0.757 0.297 -11.775) 11.803 ======================= Grid point 268 (84/125) ======================= q-point: (-0.56 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( -8.822 -12.095 5.676) 16.010 1.613 ( -2.683 -1.310 1.228) 3.228 1.674 ( 2.725 3.311 -1.412) 4.514 1.764 ( -0.370 0.319 -3.177) 3.214 1.996 ( -0.191 2.872 3.170) 4.282 2.042 ( 2.177 1.625 8.911) 9.316 2.457 ( 0.540 0.180 9.034) 9.052 2.756 ( 0.749 -0.962 0.108) 1.223 2.825 ( -2.706 -1.708 -1.026) 3.360 2.909 ( 0.172 3.133 -4.314) 5.335 2.993 ( -8.863 0.589 1.700) 9.044 3.146 ( -5.333 -3.695 1.600) 6.682 3.180 ( 8.014 -0.839 -2.437) 8.418 3.412 ( 4.340 0.726 1.487) 4.644 3.499 ( 5.140 5.672 -2.973) 8.212 3.786 ( -5.525 -0.229 -14.325) 15.355 3.862 ( -0.631 -3.095 2.538) 4.052 4.085 ( -3.071 -0.562 -1.792) 3.600 4.279 ( 2.107 0.421 -1.575) 2.664 4.344 ( 1.121 1.342 -4.423) 4.756 6.468 ( -1.642 -0.351 -1.660) 2.361 6.569 ( -1.056 -0.072 -3.940) 4.080 7.324 ( 0.366 -0.144 1.420) 1.474 7.334 ( 0.203 -0.191 2.687) 2.701 7.699 ( -0.771 0.217 12.974) 12.998 8.268 ( -0.513 -0.034 -6.114) 6.136 8.584 ( 0.088 -0.035 0.507) 0.516 8.720 ( 0.104 -0.029 -3.334) 3.336 13.762 ( 0.598 0.209 8.474) 8.497 14.391 ( -0.718 -0.399 -11.744) 11.772 ======================= Grid point 269 (85/125) ======================= q-point: (-0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( -7.772 -12.552 10.360) 18.035 1.575 ( -3.531 -2.020 -0.359) 4.084 1.713 ( 0.012 1.008 -2.960) 3.127 1.765 ( 4.344 -0.561 -2.861) 5.231 1.918 ( -2.400 3.652 7.761) 8.906 2.129 ( 4.094 -2.047 3.292) 5.638 2.467 ( 0.961 0.572 9.167) 9.235 2.718 ( -7.807 -1.713 -2.747) 8.451 2.761 ( -9.079 2.898 0.757) 9.561 2.810 ( -1.640 -1.796 1.292) 2.754 2.921 ( 1.723 2.156 -2.573) 3.773 3.109 ( -3.460 -3.275 1.917) 5.135 3.302 ( 4.276 -1.021 -3.391) 5.552 3.474 ( 4.315 4.929 1.428) 6.705 3.524 ( 1.989 4.013 3.162) 5.483 3.692 ( -2.725 -1.891 -12.196) 12.639 3.885 ( -0.965 -2.535 -2.065) 3.410 3.992 ( -7.295 -0.725 -2.505) 7.748 4.311 ( 1.312 0.524 -2.149) 2.571 4.346 ( 1.477 3.336 -4.330) 5.662 6.432 ( -2.932 -1.261 -1.647) 3.591 6.538 ( -2.352 -0.334 -4.079) 4.721 7.340 ( 1.209 -0.264 1.367) 1.844 7.348 ( 0.986 -0.505 2.696) 2.915 7.669 ( -2.234 0.419 13.327) 13.519 8.249 ( -1.445 0.134 -6.295) 6.460 8.589 ( 0.266 -0.111 0.499) 0.576 8.725 ( 0.366 -0.118 -3.403) 3.425 13.771 ( 0.808 0.726 8.345) 8.416 14.386 ( -0.507 -1.329 -11.410) 11.498 ======================= Grid point 270 (86/125) ======================= q-point: (-0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -8.202 -7.702 14.765) 18.564 1.469 ( -9.129 1.334 3.987) 10.050 1.668 ( -3.876 -0.045 -5.537) 6.759 1.894 ( 2.193 0.005 8.822) 9.091 1.912 ( 8.489 -1.987 -2.690) 9.124 2.195 ( -0.123 -5.187 -0.182) 5.191 2.483 ( 1.082 1.184 12.454) 12.557 2.556 ( -8.338 2.013 -2.121) 8.836 2.587 ( -8.237 -2.395 -2.598) 8.963 2.823 ( -0.011 -0.017 3.413) 3.413 2.942 ( 3.162 2.633 -2.071) 4.606 3.080 ( -2.287 -4.424 2.538) 5.590 3.346 ( 0.685 0.431 -3.041) 3.147 3.445 ( -2.365 1.823 4.705) 5.573 3.565 ( 2.861 -0.230 -5.147) 5.893 3.711 ( 0.998 0.937 -2.432) 2.791 3.819 ( -5.216 0.037 -6.242) 8.135 3.920 ( -0.722 -0.209 -3.695) 3.771 4.303 ( -0.732 2.125 -2.708) 3.519 4.346 ( 1.039 3.397 -4.146) 5.460 6.391 ( -2.948 -2.074 -1.499) 3.904 6.497 ( -2.487 -0.609 -3.918) 4.681 7.366 ( 1.349 -0.241 1.500) 2.032 7.372 ( 1.150 -0.635 2.771) 3.066 7.618 ( -2.747 0.741 13.911) 14.199 8.219 ( -1.594 0.224 -6.504) 6.700 8.594 ( 0.226 -0.169 0.557) 0.625 8.734 ( 0.419 -0.200 -3.513) 3.543 13.777 ( 0.716 1.136 8.718) 8.821 14.394 ( -0.212 -2.032 -10.951) 11.140 ======================= Grid point 271 (87/125) ======================= q-point: (-0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -10.585 3.907 11.004) 15.760 1.317 ( -6.046 -4.125 18.244) 19.657 1.582 ( -4.464 1.454 -7.320) 8.696 1.951 ( 2.624 -1.269 8.134) 8.640 2.059 ( 4.901 -2.005 1.004) 5.389 2.210 ( -2.739 -6.932 -3.596) 8.276 2.422 ( -1.664 4.418 4.957) 6.845 2.485 ( -5.138 -3.083 -4.480) 7.482 2.515 ( 0.890 2.427 8.067) 8.471 2.821 ( 0.521 -1.907 4.634) 5.038 3.026 ( 7.816 0.322 -1.259) 7.923 3.095 ( -1.771 -7.044 2.011) 7.537 3.328 ( -2.480 -0.306 -1.882) 3.128 3.390 ( -4.131 -0.272 1.531) 4.414 3.520 ( -5.536 3.623 -2.189) 6.968 3.718 ( 4.266 1.028 -0.150) 4.391 3.817 ( 0.018 -3.511 -11.171) 11.710 3.917 ( 1.360 3.441 -3.332) 4.979 4.256 ( -1.317 5.190 -3.437) 6.363 4.328 ( -0.393 1.836 -3.672) 4.124 6.366 ( -1.740 -2.401 -1.277) 3.228 6.466 ( -1.515 -0.719 -3.527) 3.905 7.388 ( 0.877 -0.153 1.695) 1.915 7.394 ( 0.724 -0.516 2.911) 3.044 7.567 ( -2.009 0.999 14.755) 14.924 8.194 ( -0.992 0.198 -6.743) 6.818 8.599 ( 0.109 -0.187 0.650) 0.685 8.742 ( 0.275 -0.247 -3.651) 3.670 13.778 ( 0.388 1.234 9.495) 9.583 14.409 ( -0.006 -2.160 -10.603) 10.821 ======================= Grid point 272 (88/125) ======================= q-point: (-0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -0.000 7.221 12.470) 14.410 1.316 ( 0.000 -6.335 23.592) 24.427 1.522 ( -0.000 1.661 -8.610) 8.769 1.983 ( 0.000 -0.434 9.478) 9.488 2.114 ( 0.000 -2.693 6.887) 7.395 2.232 ( 0.000 -4.399 -8.407) 9.488 2.374 ( -0.000 5.321 3.412) 6.321 2.467 ( 0.000 -4.224 -4.831) 6.417 2.491 ( -0.000 4.537 9.849) 10.844 2.867 ( 0.000 -3.896 5.700) 6.904 3.129 ( 0.000 -8.110 1.042) 8.177 3.188 ( 0.000 -1.147 -3.754) 3.925 3.240 ( 0.000 -3.105 0.761) 3.197 3.328 ( -0.000 2.087 1.298) 2.458 3.430 ( -0.000 7.928 -0.725) 7.961 3.776 ( 0.000 -0.133 0.115) 0.176 3.848 ( 0.000 -7.553 -14.578) 16.419 3.897 ( -0.000 5.232 -3.235) 6.151 4.189 ( -0.000 7.109 -2.887) 7.673 4.313 ( -0.000 0.654 -3.824) 3.879 6.368 ( 0.000 -1.996 -1.110) 2.283 6.458 ( 0.000 -0.550 -3.071) 3.120 7.397 ( 0.000 -0.092 1.815) 1.817 7.404 ( 0.000 -0.311 3.096) 3.112 7.540 ( -0.000 0.868 15.406) 15.430 8.183 ( -0.000 0.139 -6.890) 6.891 8.601 ( 0.000 -0.152 0.711) 0.727 8.747 ( 0.000 -0.218 -3.745) 3.752 13.772 ( -0.000 0.972 10.322) 10.368 14.425 ( 0.000 -1.677 -10.513) 10.646 ======================= Grid point 275 (89/125) ======================= q-point: ( 0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -12.698 0.000 5.285) 13.754 1.606 ( 1.301 -0.000 3.708) 3.930 1.745 ( -4.001 0.000 -1.649) 4.327 1.747 ( 2.480 -0.000 -0.926) 2.648 1.952 ( 5.963 -0.000 4.588) 7.524 2.157 ( -4.891 0.000 4.449) 6.612 2.446 ( 0.544 -0.000 10.687) 10.701 2.722 ( -0.022 0.000 2.369) 2.369 2.812 ( 0.660 -0.000 -0.704) 0.965 2.881 ( 7.114 -0.000 -2.188) 7.442 3.019 ( 8.609 -0.000 -2.482) 8.959 3.127 ( -7.991 0.000 -0.274) 7.996 3.282 ( -9.522 0.000 0.174) 9.524 3.329 ( 3.470 -0.000 0.215) 3.476 3.445 ( 7.585 -0.000 -2.815) 8.091 3.768 ( 1.303 -0.000 -5.899) 6.041 3.949 ( -5.772 0.000 -7.002) 9.074 4.067 ( 3.925 -0.000 -2.669) 4.746 4.250 ( 1.457 -0.000 -1.232) 1.908 4.328 ( 1.612 -0.000 -3.496) 3.850 6.483 ( -0.028 0.000 -1.550) 1.551 6.572 ( 0.673 -0.000 -3.463) 3.527 7.326 ( -0.765 0.000 1.661) 1.829 7.339 ( -0.887 0.000 2.776) 2.915 7.698 ( 1.229 -0.000 12.757) 12.816 8.264 ( 0.760 -0.000 -5.902) 5.951 8.586 ( -0.248 0.000 0.551) 0.604 8.722 ( -0.274 0.000 -3.307) 3.318 13.753 ( 0.348 -0.000 9.134) 9.140 14.406 ( -1.024 0.000 -11.783) 11.828 ======================= Grid point 276 (90/125) ======================= q-point: ( 0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -10.016 -5.154 6.366) 12.939 1.589 ( -3.212 -1.086 4.019) 5.258 1.696 ( -0.810 0.166 -4.828) 4.898 1.768 ( -0.265 0.119 -3.271) 3.283 2.042 ( 3.698 2.570 4.066) 6.067 2.071 ( -2.569 0.776 5.542) 6.157 2.460 ( 0.952 0.101 10.885) 10.927 2.743 ( 1.615 -0.433 0.811) 1.859 2.804 ( -2.523 -0.770 -0.250) 2.649 2.949 ( -1.758 1.538 -5.730) 6.187 3.010 ( -2.990 1.436 2.374) 4.079 3.083 ( -8.458 -3.251 1.989) 9.277 3.173 ( 6.124 -0.265 -2.685) 6.692 3.420 ( 6.185 0.253 1.338) 6.333 3.583 ( 8.004 3.899 -4.137) 9.817 3.770 ( -2.486 -1.766 -13.855) 14.187 3.824 ( -7.060 -1.083 3.066) 7.773 4.077 ( -2.914 -0.347 -2.231) 3.686 4.284 ( 2.401 0.217 -1.590) 2.888 4.361 ( 2.070 0.585 -3.888) 4.444 6.464 ( -2.122 -0.127 -1.734) 2.743 6.568 ( -1.189 -0.026 -4.032) 4.204 7.322 ( 0.262 -0.071 1.391) 1.418 7.331 ( -0.012 -0.090 2.687) 2.689 7.702 ( -0.654 0.129 12.828) 12.845 8.267 ( -0.436 -0.047 -6.052) 6.068 8.584 ( 0.044 -0.013 0.494) 0.496 8.720 ( 0.058 -0.008 -3.340) 3.340 13.764 ( 0.884 0.080 8.304) 8.351 14.386 ( -1.243 -0.157 -11.739) 11.806 ======================= Grid point 277 (91/125) ======================= q-point: (-0.56 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( -4.724 -8.592 8.159) 12.755 1.534 ( -4.075 -2.525 2.784) 5.543 1.720 ( 2.088 -1.077 -5.721) 6.184 1.744 ( -1.218 -0.648 -4.815) 5.009 1.974 ( -3.398 3.018 7.067) 8.402 2.119 ( 2.705 0.302 3.831) 4.699 2.477 ( 1.241 0.585 10.537) 10.626 2.702 ( -8.125 -0.121 -1.502) 8.263 2.768 ( -4.307 -3.049 -0.084) 5.278 2.819 ( -6.162 4.275 0.291) 7.505 2.932 ( -0.593 -1.144 -2.520) 2.831 3.073 ( -0.035 -1.176 2.330) 2.610 3.283 ( 4.393 -1.119 -3.675) 5.835 3.528 ( 6.355 2.025 2.395) 7.087 3.606 ( -5.083 4.821 3.726) 7.935 3.675 ( -0.366 0.745 -14.043) 14.068 3.829 ( 1.549 -4.577 -2.331) 5.364 3.983 ( -7.323 -0.411 -2.004) 7.603 4.322 ( 1.866 0.698 -1.503) 2.496 4.387 ( 1.933 1.778 -4.072) 4.845 6.415 ( -3.557 -0.788 -1.848) 4.085 6.534 ( -2.579 -0.228 -4.533) 5.221 7.336 ( 1.170 -0.199 1.140) 1.646 7.340 ( 0.772 -0.382 2.636) 2.773 7.675 ( -2.010 0.361 13.189) 13.346 8.250 ( -1.383 0.012 -6.306) 6.456 8.587 ( 0.223 -0.067 0.447) 0.504 8.724 ( 0.316 -0.064 -3.426) 3.441 13.781 ( 1.179 0.482 7.627) 7.733 14.368 ( -1.162 -0.888 -11.373) 11.467 ======================= Grid point 278 (92/125) ======================= q-point: (-0.44 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -2.193 -5.637 12.212) 13.628 1.473 ( -6.029 -1.277 1.044) 6.250 1.678 ( -3.165 1.124 -4.756) 5.823 1.849 ( 6.608 -5.310 -6.175) 10.488 1.907 ( -1.163 1.575 9.090) 9.299 2.131 ( -2.551 -2.692 2.690) 4.582 2.496 ( 1.638 0.631 10.558) 10.703 2.527 ( -11.545 -2.065 -3.380) 12.206 2.621 ( -5.649 2.250 -0.134) 6.082 2.804 ( -0.322 -1.142 0.896) 1.487 2.961 ( 1.968 -1.333 -1.639) 2.887 3.052 ( -1.909 1.254 3.078) 3.833 3.331 ( -0.442 -1.665 -4.353) 4.682 3.460 ( -6.506 -0.134 3.720) 7.496 3.588 ( 2.163 2.650 -4.392) 5.567 3.719 ( 4.214 0.462 -4.180) 5.954 3.822 ( -6.310 0.591 -2.375) 6.768 3.924 ( 3.283 0.025 -3.030) 4.467 4.330 ( 0.173 1.618 -1.226) 2.037 4.398 ( 1.039 2.661 -4.389) 5.236 6.359 ( -3.563 -1.757 -1.813) 4.367 6.488 ( -2.753 -0.576 -4.750) 5.520 7.361 ( 1.064 -0.586 2.386) 2.678 7.362 ( 1.369 -0.329 1.257) 1.888 7.630 ( -2.406 0.721 13.692) 13.920 8.222 ( -1.587 0.108 -6.538) 6.729 8.592 ( 0.189 -0.135 0.473) 0.527 8.731 ( 0.375 -0.140 -3.526) 3.548 13.795 ( 1.052 1.042 7.376) 7.523 14.361 ( -0.780 -1.870 -10.864) 11.051 ======================= Grid point 279 (93/125) ======================= q-point: (-0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( -0.407 0.376 14.502) 14.512 1.311 ( -9.770 3.141 6.994) 12.419 1.610 ( -3.118 1.912 -6.476) 7.438 1.923 ( 1.933 -2.020 8.888) 9.318 2.011 ( 5.124 -4.540 -3.290) 7.596 2.094 ( -3.905 -6.782 -0.449) 7.838 2.385 ( -6.876 -5.470 -4.143) 9.714 2.515 ( 0.041 2.659 12.939) 13.210 2.555 ( 1.808 3.300 -3.991) 5.485 2.785 ( -3.556 -3.136 4.672) 6.656 3.019 ( -0.102 -0.550 2.707) 2.765 3.027 ( 4.238 -1.546 -0.982) 4.616 3.296 ( -5.589 -2.933 -4.429) 7.711 3.378 ( -4.034 -1.543 2.747) 5.118 3.574 ( -0.672 2.997 -5.171) 6.015 3.739 ( -0.604 0.988 -2.828) 3.056 3.785 ( 2.194 0.410 -1.891) 2.925 3.980 ( 3.747 3.601 -3.551) 6.294 4.310 ( -0.522 2.213 -1.526) 2.738 4.377 ( -0.450 3.673 -4.479) 5.810 6.325 ( -2.118 -2.611 -1.637) 3.739 6.453 ( -1.691 -0.903 -4.584) 4.968 7.383 ( 0.730 -0.714 2.539) 2.737 7.386 ( 0.905 -0.262 1.192) 1.519 7.585 ( -1.727 1.140 14.337) 14.486 8.197 ( -1.021 0.164 -6.716) 6.795 8.596 ( 0.088 -0.194 0.557) 0.596 8.738 ( 0.245 -0.217 -3.619) 3.634 13.800 ( 0.570 1.466 7.721) 7.880 14.370 ( -0.303 -2.591 -10.471) 10.791 ======================= Grid point 280 (94/125) ======================= q-point: (-0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -0.000 10.738 9.241) 14.166 1.217 ( 0.000 -4.988 19.829) 20.447 1.557 ( -0.000 2.636 -7.608) 8.052 1.964 ( 0.000 -1.970 8.709) 8.929 2.057 ( 0.000 -4.278 6.408) 7.705 2.145 ( 0.000 -6.404 -10.403) 12.217 2.376 ( 0.000 -6.916 -4.208) 8.096 2.470 ( -0.000 6.159 4.149) 7.426 2.563 ( -0.000 3.871 6.563) 7.619 2.784 ( 0.000 -6.191 5.735) 8.439 3.028 ( 0.000 -3.955 2.888) 4.897 3.169 ( 0.000 -1.098 -5.877) 5.978 3.182 ( 0.000 -4.168 0.509) 4.199 3.350 ( -0.000 0.216 2.274) 2.284 3.536 ( -0.000 5.126 -2.444) 5.679 3.752 ( 0.000 -3.656 -10.349) 10.976 3.793 ( -0.000 1.948 1.822) 2.668 3.981 ( -0.000 5.060 -3.869) 6.370 4.281 ( -0.000 3.786 -2.836) 4.731 4.341 ( -0.000 3.235 -3.864) 5.040 6.328 ( 0.000 -2.886 -1.417) 3.215 6.445 ( 0.000 -0.976 -4.103) 4.218 7.395 ( 0.000 -0.272 1.620) 1.643 7.397 ( 0.000 -0.569 2.417) 2.483 7.558 ( -0.000 1.312 14.908) 14.966 8.186 ( -0.000 0.176 -6.822) 6.824 8.598 ( 0.000 -0.216 0.629) 0.665 8.743 ( 0.000 -0.267 -3.677) 3.687 13.793 ( -0.000 1.534 8.571) 8.707 14.389 ( 0.000 -2.689 -10.378) 10.721 ======================= Grid point 285 (95/125) ======================= q-point: (-0.67 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -3.060 0.000 6.800) 7.457 1.512 ( -4.526 0.000 4.786) 6.587 1.703 ( 2.008 -0.000 -8.337) 8.575 1.743 ( -2.265 0.000 -4.260) 4.824 2.000 ( -3.798 0.000 6.616) 7.629 2.123 ( 1.926 -0.000 3.925) 4.372 2.482 ( 1.395 -0.000 11.193) 11.280 2.710 ( -6.870 0.000 0.968) 6.938 2.733 ( -6.778 0.000 -2.359) 7.177 2.886 ( -4.713 0.000 4.294) 6.376 2.890 ( -2.766 0.000 -6.101) 6.698 3.066 ( 2.357 -0.000 1.620) 2.860 3.273 ( 4.304 -0.000 -3.687) 5.667 3.543 ( 6.929 -0.000 2.653) 7.420 3.634 ( -10.567 0.000 -4.127) 11.345 3.730 ( -2.437 0.000 -4.778) 5.364 3.755 ( 8.549 -0.000 -4.237) 9.542 3.979 ( -7.268 0.000 -2.059) 7.554 4.328 ( 2.176 -0.000 -1.186) 2.478 4.401 ( 1.984 -0.000 -3.886) 4.363 6.408 ( -3.803 0.000 -1.939) 4.268 6.532 ( -2.674 0.000 -4.698) 5.406 7.335 ( 1.159 -0.000 1.044) 1.560 7.337 ( 0.679 -0.000 2.636) 2.722 7.678 ( -1.931 0.000 13.093) 13.234 8.250 ( -1.355 0.000 -6.286) 6.431 8.587 ( 0.207 -0.000 0.427) 0.474 8.724 ( 0.299 -0.000 -3.437) 3.450 13.785 ( 1.333 -0.000 7.353) 7.473 14.361 ( -1.432 0.000 -11.360) 11.450 ======================= Grid point 287 (96/125) ======================= q-point: (-0.56 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 3.508 -1.264 6.353) 7.367 1.441 ( -4.134 -1.737 3.888) 5.935 1.694 ( -2.927 0.594 -4.788) 5.644 1.776 ( 4.889 -2.853 -9.522) 11.077 1.934 ( -2.883 1.193 9.108) 9.628 2.105 ( -4.205 -0.772 4.358) 6.105 2.493 ( -5.446 -0.489 1.647) 5.711 2.526 ( -6.652 1.096 7.051) 9.755 2.616 ( -4.107 -1.740 0.682) 4.512 2.824 ( -2.224 2.883 -3.448) 5.015 2.916 ( 2.123 -3.193 0.400) 3.855 3.083 ( -0.082 1.465 1.790) 2.314 3.309 ( -0.998 -0.809 -5.111) 5.270 3.449 ( -9.332 -0.772 1.147) 9.434 3.626 ( 1.810 1.535 -2.036) 3.127 3.729 ( 3.977 0.618 -3.265) 5.182 3.831 ( -5.612 0.317 -1.396) 5.792 3.919 ( 6.205 -0.399 -3.511) 7.141 4.352 ( 0.666 0.841 -0.369) 1.135 4.426 ( 1.046 0.830 -4.059) 4.273 6.339 ( -3.963 -0.680 -2.044) 4.510 6.481 ( -2.931 -0.235 -5.257) 6.023 7.353 ( 0.914 -0.302 2.609) 2.781 7.359 ( 1.456 -0.098 0.682) 1.611 7.639 ( -2.218 0.306 13.472) 13.657 8.223 ( -1.564 0.020 -6.520) 6.705 8.590 ( 0.167 -0.050 0.418) 0.453 8.730 ( 0.356 -0.046 -3.549) 3.567 13.808 ( 1.297 0.428 6.548) 6.689 14.340 ( -1.187 -0.765 -10.815) 10.907 ======================= Grid point 288 (97/125) ======================= q-point: (-0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 4.624 2.522 8.402) 9.916 1.363 ( -5.924 2.117 2.967) 6.956 1.637 ( -2.364 1.318 -5.481) 6.113 1.896 ( 0.368 -1.815 11.746) 11.891 1.915 ( 5.033 -5.347 -10.623) 12.914 2.020 ( -5.688 -2.973 4.859) 8.050 2.310 ( -9.321 -3.558 -3.900) 10.712 2.531 ( 1.411 0.457 12.455) 12.542 2.597 ( 0.908 0.255 -1.161) 1.496 2.748 ( -5.056 -0.072 -1.276) 5.215 2.991 ( 3.450 -2.286 0.254) 4.146 3.049 ( -0.526 2.599 2.668) 3.761 3.254 ( -6.090 -2.149 -6.014) 8.825 3.342 ( -4.194 -2.447 0.969) 4.952 3.618 ( -0.091 2.393 -6.080) 6.534 3.751 ( -2.137 0.538 -1.398) 2.609 3.805 ( 3.870 1.254 1.969) 4.520 4.023 ( 5.040 1.802 -3.799) 6.563 4.340 ( -0.561 1.607 0.215) 1.715 4.423 ( -0.033 1.970 -4.433) 4.851 6.290 ( -2.445 -1.665 -1.995) 3.568 6.440 ( -1.849 -0.610 -5.455) 5.792 7.371 ( 0.636 -0.636 2.603) 2.754 7.383 ( 0.993 -0.125 0.474) 1.108 7.600 ( -1.517 0.755 13.919) 14.022 8.199 ( -1.022 0.072 -6.673) 6.751 8.593 ( 0.070 -0.117 0.472) 0.492 8.736 ( 0.229 -0.108 -3.633) 3.642 13.821 ( 0.753 1.023 6.273) 6.401 14.334 ( -0.600 -1.795 -10.368) 10.539 ======================= Grid point 289 (98/125) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -0.000 0.365 11.401) 11.407 1.209 ( -0.000 9.992 6.145) 11.730 1.598 ( -0.000 2.280 -6.426) 6.818 1.924 ( 0.000 -2.790 10.293) 10.664 1.988 ( 0.000 -4.067 5.585) 6.909 2.032 ( 0.000 -7.602 -11.143) 13.489 2.264 ( 0.000 -6.585 -3.939) 7.673 2.537 ( -0.000 1.649 12.091) 12.203 2.624 ( -0.000 4.591 -6.420) 7.892 2.684 ( 0.000 -5.879 6.653) 8.879 3.008 ( -0.000 0.760 3.863) 3.937 3.114 ( 0.000 -4.112 1.299) 4.312 3.157 ( 0.000 -0.452 -7.887) 7.900 3.329 ( 0.000 -2.461 0.939) 2.634 3.596 ( -0.000 2.904 -5.443) 6.169 3.733 ( -0.000 0.263 -3.789) 3.798 3.827 ( -0.000 2.070 2.813) 3.492 4.050 ( -0.000 3.422 -4.155) 5.383 4.320 ( -0.000 1.782 -0.127) 1.787 4.399 ( -0.000 3.313 -4.606) 5.673 6.284 ( 0.000 -2.458 -1.831) 3.065 6.429 ( 0.000 -0.906 -5.189) 5.268 7.383 ( 0.000 -0.826 2.614) 2.741 7.393 ( 0.000 -0.128 0.579) 0.593 7.578 ( -0.000 1.139 14.328) 14.373 8.188 ( -0.000 0.117 -6.746) 6.747 8.595 ( 0.000 -0.174 0.532) 0.560 8.739 ( 0.000 -0.174 -3.661) 3.665 13.817 ( -0.000 1.441 6.729) 6.881 14.346 ( 0.000 -2.525 -10.237) 10.544 ======================= Grid point 296 (99/125) ======================= q-point: (-0.56 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 6.264 -0.000 2.726) 6.831 1.374 ( -2.558 0.000 4.190) 4.909 1.648 ( -2.337 0.000 -5.228) 5.727 1.853 ( 4.383 -0.000 -5.756) 7.234 1.898 ( -1.000 0.000 7.177) 7.247 1.994 ( -6.143 0.000 4.739) 7.759 2.281 ( -10.540 0.000 -3.608) 11.141 2.536 ( 0.962 -0.000 12.200) 12.238 2.586 ( 0.682 -0.000 2.453) 2.546 2.761 ( -5.013 0.000 -6.279) 8.035 2.968 ( 4.244 -0.000 0.777) 4.314 3.074 ( -1.473 0.000 3.275) 3.591 3.235 ( -6.129 0.000 -6.942) 9.260 3.319 ( -4.099 0.000 0.036) 4.099 3.639 ( -0.053 0.000 -6.074) 6.074 3.754 ( -2.370 0.000 0.065) 2.371 3.815 ( 4.119 -0.000 2.234) 4.686 4.037 ( 5.577 -0.000 -3.856) 6.781 4.354 ( -0.641 0.000 0.907) 1.110 4.439 ( 0.167 -0.000 -4.323) 4.326 6.276 ( -2.575 0.000 -2.144) 3.350 6.435 ( -1.909 0.000 -5.788) 6.095 7.366 ( 0.602 -0.000 2.596) 2.664 7.382 ( 1.019 -0.000 0.249) 1.049 7.606 ( -1.446 0.000 13.739) 13.815 8.199 ( -1.015 0.000 -6.651) 6.728 8.592 ( 0.063 -0.000 0.439) 0.444 8.735 ( 0.226 -0.000 -3.648) 3.655 13.829 ( 0.836 -0.000 5.730) 5.790 14.319 ( -0.730 0.000 -10.332) 10.358 ======================= Grid point 298 (100/125) ======================= q-point: (-0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -0.000 1.932 2.996) 3.565 1.331 ( -0.000 4.541 4.194) 6.182 1.622 ( -0.000 0.637 -5.533) 5.570 1.883 ( 0.000 -2.137 14.645) 14.800 1.933 ( 0.000 -3.540 -12.579) 13.068 1.939 ( 0.000 -1.729 4.814) 5.115 2.186 ( 0.000 -2.782 -3.999) 4.871 2.545 ( -0.000 0.072 12.308) 12.308 2.615 ( 0.000 -2.489 7.723) 8.114 2.689 ( -0.000 2.599 -10.315) 10.638 3.024 ( -0.000 0.594 2.559) 2.627 3.064 ( 0.000 -1.725 3.462) 3.868 3.153 ( 0.000 -0.086 -9.029) 9.030 3.293 ( 0.000 -1.428 -0.724) 1.601 3.633 ( -0.000 1.469 -6.320) 6.488 3.737 ( -0.000 0.026 -0.039) 0.047 3.851 ( -0.000 0.836 3.210) 3.318 4.087 ( -0.000 1.191 -4.255) 4.419 4.342 ( -0.000 0.834 1.464) 1.685 4.435 ( -0.000 1.113 -4.555) 4.689 6.256 ( 0.000 -0.959 -2.120) 2.326 6.419 ( 0.000 -0.362 -5.870) 5.881 7.373 ( 0.000 -0.379 2.591) 2.619 7.392 ( 0.000 -0.050 0.122) 0.132 7.591 ( -0.000 0.447 13.940) 13.948 8.190 ( -0.000 0.037 -6.697) 6.697 8.593 ( 0.000 -0.065 0.468) 0.473 8.737 ( 0.000 -0.054 -3.680) 3.680 13.834 ( -0.000 0.609 5.608) 5.641 14.316 ( 0.000 -1.053 -10.155) 10.210 ======================= Grid point 340 (101/125) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 0.000 0.000 12.871) 12.871 1.316 ( 0.000 0.000 -11.219) 11.219 1.801 ( 0.000 0.000 20.708) 20.708 2.082 ( 0.000 0.000 3.367) 3.367 2.143 ( 0.000 0.000 -14.954) 14.954 2.159 ( 0.000 0.000 -5.026) 5.026 2.268 ( 0.000 0.000 6.834) 6.834 2.392 ( 0.000 0.000 -6.218) 6.218 2.903 ( 0.000 0.000 25.491) 25.491 3.017 ( 0.000 0.000 6.237) 6.237 3.125 ( 0.000 0.000 -4.933) 4.933 3.195 ( 0.000 0.000 -4.721) 4.721 3.295 ( 0.000 0.000 2.015) 2.015 3.327 ( 0.000 0.000 -0.133) 0.133 3.328 ( 0.000 0.000 1.823) 1.823 3.530 ( 0.000 0.000 -20.939) 20.939 3.779 ( 0.000 0.000 0.335) 0.335 3.800 ( 0.000 0.000 -1.753) 1.753 4.158 ( 0.000 0.000 3.279) 3.279 4.229 ( 0.000 0.000 -4.114) 4.114 6.385 ( 0.000 0.000 0.872) 0.872 6.415 ( 0.000 0.000 -2.186) 2.186 7.434 ( 0.000 0.000 1.503) 1.503 7.444 ( 0.000 0.000 0.631) 0.631 7.807 ( 0.000 0.000 13.108) 13.108 8.025 ( 0.000 0.000 -9.834) 9.834 8.628 ( 0.000 0.000 2.054) 2.054 8.680 ( 0.000 0.000 -3.312) 3.312 13.988 ( 0.000 0.000 12.340) 12.340 14.222 ( 0.000 0.000 -12.093) 12.093 ======================= Grid point 341 (102/125) ======================= q-point: ( 0.11 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 10.725 -1.809 10.269) 14.958 1.392 ( 7.037 -1.193 -9.387) 11.792 1.799 ( 1.868 4.824 19.119) 19.806 2.046 ( -4.069 -1.233 2.911) 5.153 2.057 ( -5.238 4.491 -4.868) 8.444 2.158 ( -1.184 -2.229 -11.023) 11.308 2.364 ( 8.424 0.640 3.130) 9.010 2.446 ( 6.144 1.743 -4.857) 8.024 2.874 ( -3.954 0.588 18.240) 18.673 2.927 ( -5.925 0.104 3.952) 7.123 3.020 ( -5.602 0.303 3.820) 6.787 3.193 ( 0.223 2.620 -2.949) 3.951 3.294 ( -1.708 -0.359 1.127) 2.077 3.417 ( 7.038 -0.584 2.304) 7.429 3.454 ( 7.357 1.443 -4.300) 8.643 3.505 ( 0.614 -1.145 -17.027) 17.076 3.749 ( -3.257 -1.213 1.710) 3.873 3.800 ( -0.615 -1.851 -3.640) 4.130 4.184 ( 1.643 -1.947 2.341) 3.460 4.241 ( 0.792 -0.928 -3.558) 3.761 6.393 ( 1.392 0.971 0.885) 1.914 6.424 ( 1.376 0.697 -2.279) 2.752 7.426 ( -0.826 0.237 1.487) 1.718 7.436 ( -0.784 0.274 0.585) 1.016 7.823 ( 1.573 -0.227 12.867) 12.964 8.037 ( 1.253 -0.121 -9.680) 9.762 8.626 ( -0.166 0.097 2.035) 2.044 8.678 ( -0.208 0.097 -3.283) 3.290 13.983 ( -0.456 0.196 12.185) 12.195 14.216 ( -0.407 0.637 -12.101) 12.125 ======================= Grid point 342 (103/125) ======================= q-point: ( 0.22 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 11.025 -1.251 6.126) 12.675 1.536 ( 6.986 -1.281 -5.217) 8.813 1.775 ( 0.795 9.556 11.769) 15.181 1.905 ( -7.786 4.044 -2.612) 9.155 1.989 ( -3.116 -3.221 5.402) 7.019 2.151 ( -0.458 0.432 -9.803) 9.823 2.520 ( 9.566 1.722 1.030) 9.774 2.561 ( 8.500 2.787 -2.925) 9.411 2.786 ( -3.260 0.265 8.993) 9.569 2.858 ( -3.760 -2.843 -1.106) 4.843 2.965 ( -1.250 0.168 14.955) 15.008 3.170 ( 0.270 2.693 -1.053) 2.904 3.270 ( -1.734 -1.890 -1.151) 2.811 3.397 ( -4.611 1.455 -13.514) 14.352 3.518 ( 3.383 0.567 3.038) 4.582 3.609 ( -1.317 -1.128 -5.944) 6.192 3.759 ( 6.609 -2.002 2.624) 7.387 3.828 ( 2.842 -1.208 -4.534) 5.486 4.229 ( 0.986 -2.539 0.795) 2.837 4.261 ( 0.190 -1.337 -2.453) 2.800 6.417 ( 2.270 1.400 0.904) 2.816 6.450 ( 2.234 1.017 -2.492) 3.498 7.403 ( -1.364 0.416 1.432) 2.021 7.414 ( -1.316 0.482 0.487) 1.483 7.861 ( 2.369 -0.305 12.328) 12.557 8.067 ( 1.946 -0.183 -9.333) 9.536 8.621 ( -0.308 0.154 1.994) 2.024 8.671 ( -0.355 0.152 -3.219) 3.242 13.971 ( -0.695 0.285 11.793) 11.817 14.200 ( -0.621 0.981 -12.117) 12.172 ======================= Grid point 343 (104/125) ======================= q-point: ( 0.33 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 6.452 0.650 3.706) 7.469 1.637 ( 1.983 -0.596 0.909) 2.261 1.672 ( -2.042 8.394 1.355) 8.744 1.739 ( -6.530 3.090 -2.069) 7.514 1.998 ( 0.819 -2.268 7.008) 7.411 2.131 ( -0.989 1.440 -6.163) 6.406 2.643 ( 5.380 1.887 4.626) 7.342 2.695 ( 8.062 2.002 -2.448) 8.660 2.778 ( 0.960 -1.924 3.706) 4.284 2.823 ( -2.489 -1.798 -1.494) 3.414 2.964 ( 1.710 -0.107 13.051) 13.163 3.169 ( 0.602 1.730 -1.961) 2.684 3.255 ( -1.273 0.464 -1.902) 2.335 3.330 ( -1.770 -1.963 -9.135) 9.510 3.517 ( -4.993 -1.899 1.188) 5.473 3.551 ( -1.659 0.363 -4.458) 4.770 3.895 ( 5.013 0.151 0.654) 5.058 3.931 ( 7.541 -0.918 -2.961) 8.154 4.253 ( -0.345 -2.166 -0.243) 2.206 4.267 ( -0.400 -0.861 -1.528) 1.799 6.447 ( 2.118 1.161 0.915) 2.583 6.483 ( 2.087 0.848 -2.712) 3.526 7.374 ( -1.318 0.416 1.361) 1.940 7.386 ( -1.280 0.476 0.394) 1.422 7.904 ( 2.054 -0.222 11.832) 12.011 8.103 ( 1.748 -0.157 -9.013) 9.183 8.614 ( -0.337 0.141 1.968) 2.001 8.664 ( -0.357 0.139 -3.168) 3.191 13.956 ( -0.608 0.235 11.347) 11.366 14.181 ( -0.542 0.868 -12.127) 12.170 ======================= Grid point 344 (105/125) ======================= q-point: ( 0.44 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( -2.366 2.417 2.712) 4.335 1.595 ( -1.874 2.921 -0.670) 3.534 1.670 ( 1.606 -0.380 1.976) 2.574 1.711 ( 1.206 0.020 -2.187) 2.498 2.031 ( 0.981 -1.088 4.455) 4.689 2.099 ( -1.097 1.101 -2.112) 2.622 2.693 ( 1.425 -0.147 11.641) 11.729 2.759 ( 0.138 0.422 0.012) 0.444 2.799 ( -0.486 -0.388 -1.705) 1.815 2.838 ( 3.609 0.331 -1.809) 4.051 3.035 ( 4.907 -0.688 4.149) 6.463 3.122 ( -4.614 -0.315 -3.149) 5.595 3.242 ( 1.234 2.377 2.428) 3.615 3.346 ( 0.122 -1.771 -6.279) 6.525 3.435 ( -3.486 -0.880 2.435) 4.342 3.538 ( -0.318 -0.185 -10.140) 10.147 3.955 ( 1.906 0.235 4.216) 4.633 4.036 ( 3.067 -0.302 -3.846) 4.928 4.254 ( -0.571 -0.806 -0.154) 1.000 4.267 ( -0.115 -0.287 -1.734) 1.762 6.468 ( 0.866 0.444 0.921) 1.340 6.505 ( 0.855 0.324 -2.853) 2.996 7.354 ( -0.555 0.177 1.318) 1.441 7.366 ( -0.541 0.200 0.342) 0.671 7.932 ( 0.807 -0.075 11.571) 11.600 8.127 ( 0.703 -0.061 -8.850) 8.878 8.608 ( -0.153 0.057 1.965) 1.971 8.658 ( -0.154 0.057 -3.149) 3.153 13.947 ( -0.240 0.089 11.057) 11.060 14.169 ( -0.213 0.344 -12.130) 12.136 ======================= Grid point 350 (106/125) ======================= q-point: ( 0.11 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 11.808 -0.000 6.085) 13.284 1.525 ( 7.325 -0.000 -5.206) 8.987 1.867 ( 0.954 -0.000 14.054) 14.086 1.940 ( -6.792 0.000 -0.130) 6.793 1.945 ( -5.814 0.000 2.585) 6.363 2.158 ( 0.778 -0.000 -12.292) 12.317 2.537 ( 10.243 -0.000 1.894) 10.417 2.586 ( 8.272 -0.000 -2.907) 8.768 2.793 ( -4.942 0.000 7.972) 9.380 2.827 ( -4.092 0.000 0.481) 4.121 2.964 ( -1.313 0.000 16.174) 16.227 3.196 ( -0.301 0.000 -3.126) 3.140 3.248 ( -1.754 0.000 0.882) 1.964 3.409 ( -6.160 0.000 -12.807) 14.211 3.532 ( 3.971 -0.000 -1.017) 4.100 3.594 ( -1.683 0.000 -3.914) 4.260 3.741 ( 7.577 -0.000 2.948) 8.131 3.818 ( 3.637 -0.000 -5.616) 6.691 4.207 ( 1.476 -0.000 1.612) 2.185 4.251 ( 0.520 -0.000 -2.929) 2.975 6.429 ( 2.039 -0.000 0.812) 2.195 6.459 ( 2.070 -0.000 -2.251) 3.058 7.406 ( -1.395 0.000 1.506) 2.053 7.418 ( -1.353 0.000 0.504) 1.444 7.859 ( 2.434 -0.000 12.400) 12.637 8.066 ( 1.968 -0.000 -9.357) 9.562 8.622 ( -0.325 0.000 1.999) 2.025 8.673 ( -0.372 0.000 -3.217) 3.238 13.973 ( -0.740 0.000 12.166) 12.188 14.208 ( -0.754 0.000 -12.338) 12.361 ======================= Grid point 351 (107/125) ======================= q-point: ( 0.22 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 6.831 -0.204 3.004) 7.465 1.623 ( 2.122 -0.620 0.380) 2.243 1.735 ( -8.406 0.521 2.092) 8.678 1.794 ( -7.663 2.620 -2.458) 8.463 1.985 ( 4.192 0.281 9.459) 10.350 2.161 ( -0.055 1.494 -8.014) 8.152 2.685 ( 4.081 3.155 5.001) 7.185 2.725 ( 7.867 0.786 -0.482) 7.921 2.741 ( 0.992 -2.082 2.056) 3.089 2.790 ( -1.247 -1.770 -1.550) 2.663 2.960 ( 1.001 -0.261 14.709) 14.745 3.189 ( -0.942 0.761 -3.060) 3.290 3.254 ( 1.829 -0.260 -1.287) 2.251 3.306 ( -3.662 -0.787 -6.754) 7.723 3.501 ( -6.288 -0.348 1.026) 6.381 3.559 ( -0.503 0.383 -7.530) 7.557 3.896 ( 5.343 0.333 -0.657) 5.393 3.911 ( 7.351 -1.289 -2.120) 7.759 4.230 ( 0.773 -0.712 0.756) 1.295 4.259 ( 0.416 -0.199 -2.203) 2.251 6.461 ( 1.631 0.464 0.818) 1.882 6.493 ( 1.741 0.341 -2.434) 3.012 7.379 ( -1.460 0.158 1.453) 2.065 7.391 ( -1.443 0.183 0.410) 1.512 7.902 ( 2.174 -0.087 11.874) 12.072 8.101 ( 1.800 -0.074 -9.014) 9.192 8.615 ( -0.388 0.057 1.975) 2.014 8.665 ( -0.406 0.058 -3.163) 3.190 13.959 ( -0.710 0.096 11.810) 11.832 14.191 ( -0.880 0.339 -12.410) 12.446 ======================= Grid point 352 (108/125) ======================= q-point: ( 0.33 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( -9.175 -3.215 6.573) 11.736 1.641 ( -5.002 0.826 -4.459) 6.751 1.669 ( 0.823 0.264 1.485) 1.718 1.710 ( 1.105 -0.129 -2.240) 2.501 2.043 ( 3.451 2.125 6.083) 7.310 2.135 ( -0.807 2.572 -3.098) 4.107 2.685 ( -0.220 -0.702 8.882) 8.913 2.770 ( 0.593 0.021 -2.032) 2.117 2.790 ( -0.050 0.436 3.483) 3.511 2.854 ( 5.000 1.046 -1.007) 5.207 3.023 ( 5.382 -0.770 3.846) 6.659 3.115 ( -5.444 -0.454 -2.823) 6.149 3.273 ( -1.241 1.405 1.027) 2.138 3.326 ( 2.755 -0.732 -2.792) 3.990 3.424 ( -0.851 -0.548 1.431) 1.753 3.535 ( -1.487 -0.197 -11.830) 11.925 3.951 ( 1.015 -0.525 3.369) 3.557 4.021 ( 2.980 -1.285 -3.662) 4.893 4.247 ( 0.852 -0.075 0.504) 0.992 4.271 ( 0.993 0.460 -2.045) 2.319 6.475 ( 0.195 0.303 0.885) 0.955 6.510 ( 0.380 0.239 -2.730) 2.767 7.357 ( -0.833 0.097 1.367) 1.604 7.368 ( -0.850 0.118 0.350) 0.927 7.931 ( 0.938 -0.037 11.556) 11.594 8.126 ( 0.778 -0.067 -8.828) 8.862 8.609 ( -0.240 0.038 1.970) 1.985 8.659 ( -0.237 0.042 -3.148) 3.157 13.948 ( -0.378 0.058 11.277) 11.284 14.174 ( -0.734 0.223 -12.268) 12.292 ======================= Grid point 353 (109/125) ======================= q-point: (-0.56 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -5.196 -8.658 7.395) 12.516 1.572 ( -1.905 -2.214 -5.664) 6.373 1.670 ( -1.494 -0.484 1.493) 2.167 1.709 ( -1.418 -0.081 -2.564) 2.931 2.070 ( 1.425 3.416 3.798) 5.304 2.110 ( 1.038 2.011 -0.061) 2.264 2.690 ( -0.737 -0.409 10.132) 10.168 2.763 ( -1.179 0.619 0.564) 1.446 2.790 ( 0.270 -0.954 -0.974) 1.390 2.851 ( -3.531 1.334 -2.637) 4.604 3.047 ( -3.088 0.983 4.283) 5.371 3.124 ( 4.179 -0.035 -3.090) 5.197 3.201 ( -3.466 -2.705 4.931) 6.606 3.377 ( 1.238 1.858 -10.702) 10.933 3.453 ( 4.443 1.437 2.465) 5.281 3.538 ( 1.724 -0.260 -8.246) 8.428 3.941 ( -2.935 -1.448 4.857) 5.856 4.029 ( -3.140 -1.031 -4.055) 5.231 4.266 ( 1.718 0.840 0.161) 1.919 4.285 ( 1.456 1.585 -1.915) 2.881 6.462 ( -1.628 -0.367 0.976) 1.934 6.501 ( -1.406 -0.244 -3.001) 3.323 7.351 ( 0.242 -0.184 1.284) 1.320 7.363 ( 0.189 -0.197 0.340) 0.436 7.933 ( -0.665 0.086 11.516) 11.536 8.127 ( -0.620 0.011 -8.828) 8.849 8.607 ( 0.057 -0.049 1.960) 1.961 8.657 ( 0.062 -0.043 -3.158) 3.159 13.946 ( 0.088 -0.077 10.805) 10.805 14.164 ( -0.387 -0.305 -11.971) 11.981 ======================= Grid point 354 (110/125) ======================= q-point: (-0.44 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( -2.302 -12.354 9.759) 15.911 1.581 ( -2.022 -2.737 -0.210) 3.409 1.655 ( -2.048 0.334 -2.472) 3.227 1.673 ( 0.176 -4.248 -5.748) 7.149 2.049 ( 0.234 3.676 6.043) 7.077 2.132 ( 2.091 1.439 -2.365) 3.469 2.631 ( -5.713 0.419 3.920) 6.941 2.672 ( -9.050 -0.749 -1.987) 9.296 2.799 ( -0.064 0.687 2.713) 2.799 2.830 ( 1.829 -1.283 -0.385) 2.267 2.971 ( -2.593 1.106 10.902) 11.261 3.140 ( -1.753 -1.720 -0.501) 2.506 3.238 ( 2.793 -1.495 -2.006) 3.750 3.355 ( -0.564 0.869 -13.782) 13.821 3.552 ( 6.724 1.574 0.703) 6.941 3.566 ( 2.168 3.386 -0.015) 4.021 3.882 ( -4.553 -1.653 1.734) 5.145 3.936 ( -7.331 -0.356 -3.314) 8.053 4.287 ( 1.281 1.664 -0.451) 2.148 4.295 ( 1.610 2.777 -1.343) 3.480 6.427 ( -2.858 -1.293 1.063) 3.312 6.468 ( -2.635 -0.937 -3.133) 4.200 7.367 ( 1.102 -0.502 1.234) 1.729 7.377 ( 1.024 -0.570 0.381) 1.232 7.908 ( -1.886 0.258 11.719) 11.872 8.105 ( -1.670 0.129 -8.980) 9.134 8.611 ( 0.262 -0.154 1.956) 1.979 8.661 ( 0.287 -0.146 -3.184) 3.201 13.952 ( 0.466 -0.253 10.621) 10.634 14.166 ( 0.009 -1.006 -11.674) 11.717 ======================= Grid point 355 (111/125) ======================= q-point: (-0.33 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( -8.183 -0.634 7.950) 11.426 1.559 ( -6.025 0.849 -5.877) 8.460 1.606 ( -0.508 -9.574 10.512) 14.228 1.801 ( 5.092 -8.621 -8.736) 13.288 2.040 ( 2.229 3.047 7.227) 8.153 2.155 ( 1.581 0.755 -4.163) 4.516 2.497 ( -9.142 -1.054 -1.274) 9.290 2.514 ( -8.978 -2.308 -2.511) 9.603 2.786 ( 0.658 0.228 10.293) 10.317 2.891 ( 3.746 0.149 -2.626) 4.577 2.956 ( 0.381 -0.297 11.562) 11.572 3.122 ( -1.630 -3.017 -0.052) 3.430 3.281 ( 0.836 -0.962 -2.662) 2.951 3.368 ( 1.022 -2.169 -12.820) 13.042 3.538 ( -2.280 3.141 4.980) 6.314 3.632 ( 1.673 2.220 -4.895) 5.629 3.791 ( -4.357 1.709 2.076) 5.120 3.850 ( -0.602 1.252 -3.638) 3.894 4.277 ( -0.158 3.147 -0.062) 3.152 4.294 ( 0.548 2.863 -1.760) 3.405 6.388 ( -2.837 -2.107 1.116) 3.706 6.429 ( -2.662 -1.557 -3.075) 4.355 7.394 ( 1.283 -0.661 1.244) 1.906 7.403 ( 1.207 -0.776 0.457) 1.506 7.868 ( -2.214 0.451 12.127) 12.336 8.071 ( -1.891 0.237 -9.259) 9.453 8.618 ( 0.267 -0.226 1.983) 2.014 8.668 ( 0.316 -0.216 -3.231) 3.254 13.965 ( 0.590 -0.408 10.826) 10.850 14.179 ( 0.273 -1.539 -11.528) 11.634 ======================= Grid point 356 (112/125) ======================= q-point: (-0.22 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -8.880 4.383 9.337) 13.611 1.426 ( -6.162 2.961 -8.639) 11.017 1.673 ( -1.030 -9.937 17.402) 20.066 1.946 ( 2.960 -8.718 -10.932) 14.293 2.078 ( 3.633 2.149 6.284) 7.570 2.184 ( 2.325 0.239 -2.622) 3.513 2.355 ( -7.077 -0.124 -1.863) 7.319 2.398 ( -6.497 -3.593 -4.339) 8.599 2.847 ( 4.728 -2.600 12.837) 13.925 2.939 ( 2.071 1.401 5.647) 6.175 3.001 ( 4.231 -2.595 3.174) 5.892 3.128 ( -1.728 -4.604 0.132) 4.920 3.282 ( -2.534 -2.510 -1.175) 3.756 3.396 ( -2.218 -4.244 -8.853) 10.065 3.458 ( -2.589 3.228 1.237) 4.319 3.549 ( -4.008 4.465 -8.820) 10.667 3.784 ( 2.973 2.974 2.952) 5.138 3.849 ( 1.946 3.831 -3.670) 5.651 4.236 ( -1.037 4.041 0.820) 4.251 4.270 ( -0.547 2.655 -2.545) 3.719 6.365 ( -1.655 -2.408 1.103) 3.123 6.404 ( -1.573 -1.783 -2.839) 3.703 7.418 ( 0.816 -0.619 1.314) 1.666 7.428 ( 0.769 -0.736 0.540) 1.194 7.829 ( -1.499 0.555 12.633) 12.734 8.040 ( -1.232 0.279 -9.582) 9.665 8.624 ( 0.151 -0.238 2.027) 2.047 8.675 ( 0.193 -0.230 -3.286) 3.300 13.978 ( 0.409 -0.471 11.319) 11.337 14.197 ( 0.271 -1.644 -11.590) 11.709 ======================= Grid point 357 (113/125) ======================= q-point: (-0.11 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -0.000 4.551 11.925) 12.764 1.339 ( -0.000 2.802 -10.605) 10.969 1.733 ( 0.000 -7.779 19.775) 21.250 2.039 ( 0.000 -8.034 -12.170) 14.583 2.100 ( -0.000 1.982 5.526) 5.870 2.241 ( -0.000 5.569 -9.112) 10.679 2.243 ( 0.000 -3.079 6.663) 7.340 2.363 ( 0.000 -3.574 -5.981) 6.967 2.911 ( -0.000 0.533 22.719) 22.726 2.984 ( 0.000 -3.875 6.395) 7.478 3.099 ( 0.000 -2.958 -5.564) 6.302 3.135 ( 0.000 -5.137 -1.557) 5.368 3.253 ( 0.000 -3.709 1.904) 4.170 3.352 ( -0.000 2.438 -0.359) 2.464 3.407 ( -0.000 5.300 -1.353) 5.470 3.510 ( 0.000 -0.647 -17.380) 17.392 3.794 ( -0.000 2.125 1.720) 2.734 3.838 ( -0.000 3.941 -2.856) 4.867 4.191 ( -0.000 3.772 2.005) 4.272 4.245 ( -0.000 1.963 -3.397) 3.923 6.368 ( 0.000 -1.964 1.009) 2.208 6.403 ( 0.000 -1.434 -2.518) 2.898 7.430 ( 0.000 -0.454 1.407) 1.478 7.440 ( 0.000 -0.532 0.596) 0.799 7.811 ( -0.000 0.465 12.965) 12.973 8.027 ( -0.000 0.231 -9.771) 9.774 8.627 ( 0.000 -0.188 2.050) 2.059 8.678 ( 0.000 -0.186 -3.311) 3.317 13.985 ( 0.000 -0.389 11.856) 11.862 14.212 ( 0.000 -1.284 -11.812) 11.882 ======================= Grid point 360 (114/125) ======================= q-point: ( 0.22 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( -10.974 0.000 8.401) 13.820 1.643 ( -4.181 0.000 -4.184) 5.915 1.670 ( -2.015 0.000 -0.578) 2.096 1.708 ( 1.210 -0.000 -2.441) 2.724 2.066 ( 4.004 -0.000 6.269) 7.438 2.158 ( -0.981 0.000 -2.985) 3.142 2.678 ( -0.837 0.000 7.467) 7.514 2.765 ( -0.227 0.000 -3.709) 3.716 2.801 ( 0.914 -0.000 6.808) 6.869 2.862 ( 6.030 -0.000 -0.447) 6.046 3.016 ( 5.461 -0.000 3.617) 6.550 3.111 ( -5.889 0.000 -2.604) 6.439 3.284 ( -3.001 0.000 0.760) 3.096 3.321 ( 4.387 -0.000 -1.591) 4.667 3.419 ( 1.090 -0.000 0.732) 1.313 3.533 ( -2.692 0.000 -12.641) 12.925 3.946 ( 0.587 -0.000 2.867) 2.926 4.008 ( 3.126 -0.000 -3.388) 4.610 4.247 ( 1.391 -0.000 0.783) 1.596 4.275 ( 1.423 -0.000 -2.151) 2.579 6.477 ( -0.068 0.000 0.874) 0.876 6.512 ( 0.194 -0.000 -2.684) 2.691 7.357 ( -0.944 0.000 1.391) 1.681 7.369 ( -0.973 0.000 0.355) 1.035 7.931 ( 0.992 -0.000 11.533) 11.576 8.125 ( 0.808 -0.000 -8.808) 8.845 8.609 ( -0.275 0.000 1.972) 1.991 8.659 ( -0.270 0.000 -3.149) 3.161 13.949 ( -0.435 0.000 11.364) 11.372 14.176 ( -0.939 0.000 -12.322) 12.358 ======================= Grid point 361 (115/125) ======================= q-point: ( 0.33 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -8.017 -3.877 10.436) 13.719 1.535 ( -5.047 -1.619 -9.897) 11.227 1.661 ( -1.769 -0.396 2.455) 3.051 1.709 ( -1.244 0.007 -2.757) 3.025 2.120 ( 2.242 2.295 3.157) 4.502 2.136 ( 0.040 0.709 1.496) 1.656 2.685 ( 0.949 -0.172 8.084) 8.141 2.768 ( -0.207 -0.022 -2.599) 2.607 2.781 ( -1.811 -0.021 3.929) 4.327 2.867 ( -5.501 0.585 -3.261) 6.422 3.066 ( 0.788 1.118 3.306) 3.578 3.122 ( 4.777 -0.138 -2.640) 5.460 3.163 ( -7.075 -1.732 7.898) 10.744 3.397 ( 1.453 0.547 -11.297) 11.403 3.482 ( 2.823 1.933 -2.205) 4.071 3.527 ( 5.679 -1.096 -5.217) 7.789 3.920 ( -3.834 -0.873 5.280) 6.583 4.013 ( -2.971 -0.685 -4.345) 5.308 4.278 ( 2.303 0.495 0.705) 2.459 4.305 ( 2.122 0.727 -2.101) 3.073 6.458 ( -2.124 -0.138 1.019) 2.360 6.498 ( -1.771 -0.087 -3.101) 3.572 7.349 ( 0.038 -0.080 1.274) 1.277 7.360 ( -0.044 -0.084 0.345) 0.358 7.934 ( -0.575 0.040 11.438) 11.452 8.127 ( -0.566 -0.006 -8.785) 8.803 8.607 ( -0.005 -0.019 1.958) 1.958 8.657 ( 0.002 -0.015 -3.169) 3.169 13.945 ( -0.007 -0.030 10.640) 10.640 14.160 ( -0.784 -0.121 -11.866) 11.893 ======================= Grid point 362 (116/125) ======================= q-point: (-0.56 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -2.583 -8.869 11.805) 14.989 1.512 ( -0.898 -4.910 -9.549) 10.775 1.622 ( -2.698 -1.447 0.703) 3.141 1.667 ( -3.164 0.389 -3.218) 4.529 2.100 ( -0.406 2.489 5.696) 6.230 2.161 ( 1.826 1.684 -0.197) 2.492 2.651 ( -6.013 1.491 3.675) 7.203 2.677 ( -8.683 1.591 -0.858) 8.869 2.788 ( -0.369 -3.587 1.541) 3.921 2.800 ( 0.519 -0.474 -0.440) 0.829 2.997 ( -3.898 1.810 9.983) 10.869 3.117 ( -0.873 -1.131 1.340) 1.959 3.214 ( 2.978 -1.285 -2.377) 4.021 3.356 ( -2.969 -0.461 -16.523) 16.794 3.582 ( 7.549 1.859 2.769) 8.253 3.630 ( 5.659 4.093 -1.687) 7.185 3.844 ( -5.007 -2.882 3.603) 6.808 3.924 ( -7.037 -0.888 -4.068) 8.176 4.313 ( 2.180 1.445 0.387) 2.644 4.333 ( 2.052 1.854 -1.790) 3.295 6.409 ( -3.506 -0.826 1.191) 3.794 6.455 ( -3.132 -0.595 -3.494) 4.730 7.360 ( 0.915 -0.344 1.131) 1.495 7.369 ( 0.788 -0.393 0.385) 0.961 7.912 ( -1.754 0.174 11.566) 11.700 8.107 ( -1.602 0.056 -8.915) 9.058 8.609 ( 0.201 -0.097 1.944) 1.957 8.659 ( 0.229 -0.089 -3.206) 3.216 13.949 ( 0.357 -0.155 9.962) 9.970 14.152 ( -0.479 -0.669 -11.253) 11.283 ======================= Grid point 363 (117/125) ======================= q-point: (-0.44 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -0.327 -8.836 13.461) 16.105 1.507 ( -3.576 -1.929 1.021) 4.190 1.590 ( -4.412 1.153 -3.861) 5.976 1.661 ( 3.065 -7.968 -10.540) 13.564 2.081 ( 0.594 2.064 7.832) 8.121 2.165 ( -0.203 0.393 -0.481) 0.654 2.475 ( -11.424 -1.018 -0.743) 11.494 2.515 ( -7.293 1.670 -4.297) 8.629 2.788 ( -0.625 -0.193 9.821) 9.843 2.854 ( 2.692 -3.606 2.398) 5.099 2.964 ( 0.121 0.366 5.039) 5.054 3.091 ( -2.171 -0.508 -0.628) 2.317 3.249 ( -0.814 -2.469 -3.086) 4.036 3.327 ( -2.177 -2.912 -12.375) 12.898 3.604 ( -2.119 4.655 4.993) 7.147 3.682 ( 2.792 3.870 -2.445) 5.362 3.806 ( -1.960 -0.022 1.173) 2.284 3.858 ( 2.183 -0.314 -3.611) 4.231 4.323 ( 0.688 2.689 0.363) 2.800 4.343 ( 0.946 2.815 -1.760) 3.452 6.356 ( -3.470 -1.822 1.334) 4.140 6.405 ( -3.161 -1.359 -3.706) 5.057 7.383 ( 1.188 -0.608 1.028) 1.685 7.391 ( 1.062 -0.729 0.456) 1.366 7.875 ( -2.054 0.385 11.864) 12.047 8.074 ( -1.826 0.165 -9.151) 9.333 8.614 ( 0.223 -0.189 1.970) 1.991 8.665 ( 0.278 -0.174 -3.258) 3.274 13.959 ( 0.489 -0.321 9.673) 9.690 14.155 ( -0.147 -1.398 -10.800) 10.891 ======================= Grid point 364 (118/125) ======================= q-point: (-0.33 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( -4.759 3.883 9.002) 10.898 1.472 ( -3.706 1.226 -5.327) 6.604 1.522 ( -1.560 -6.600 12.274) 14.023 1.796 ( 2.863 -9.759 -13.934) 17.251 2.100 ( 2.624 0.229 8.089) 8.508 2.161 ( -0.827 -2.386 2.883) 3.833 2.315 ( -7.882 -3.939 -1.651) 8.965 2.401 ( -3.621 3.128 -8.620) 9.859 2.808 ( 2.544 -2.030 11.969) 12.404 2.930 ( -0.209 -5.148 9.441) 10.755 2.964 ( 2.388 0.691 -3.341) 4.164 3.072 ( -1.278 -2.157 0.330) 2.529 3.226 ( -4.380 -3.875 -1.925) 6.157 3.313 ( -2.978 -5.547 -10.649) 12.370 3.529 ( -1.376 4.945 3.714) 6.335 3.629 ( -1.849 4.982 -5.861) 7.911 3.832 ( 3.442 2.802 3.670) 5.760 3.907 ( 3.302 3.184 -4.048) 6.118 4.299 ( -0.382 3.722 0.415) 3.764 4.322 ( -0.310 3.533 -1.890) 4.019 6.323 ( -2.042 -2.684 1.384) 3.645 6.372 ( -1.880 -2.028 -3.635) 4.567 7.407 ( 0.796 -0.738 1.031) 1.497 7.414 ( 0.724 -0.915 0.519) 1.277 7.839 ( -1.389 0.602 12.265) 12.358 8.045 ( -1.195 0.273 -9.424) 9.504 8.619 ( 0.130 -0.256 2.017) 2.038 8.671 ( 0.175 -0.236 -3.306) 3.319 13.970 ( 0.347 -0.478 9.928) 9.945 14.167 ( 0.050 -1.941 -10.733) 10.908 ======================= Grid point 365 (119/125) ======================= q-point: (-0.22 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( -0.000 7.125 9.623) 11.974 1.398 ( -0.000 4.432 -9.035) 10.064 1.586 ( 0.000 -9.866 18.360) 20.843 1.898 ( 0.000 -9.553 -14.449) 17.321 2.136 ( -0.000 2.208 9.447) 9.702 2.176 ( 0.000 -5.180 6.071) 7.981 2.284 ( 0.000 -6.143 -5.336) 8.137 2.330 ( -0.000 5.540 -10.345) 11.735 2.901 ( 0.000 -2.111 18.155) 18.277 2.908 ( 0.000 -5.250 7.115) 8.842 3.045 ( 0.000 -3.533 -7.079) 7.912 3.070 ( 0.000 -2.569 0.199) 2.577 3.192 ( 0.000 -3.898 1.429) 4.151 3.326 ( 0.000 -5.212 -9.427) 10.772 3.479 ( -0.000 5.032 1.215) 5.177 3.569 ( -0.000 6.099 -7.155) 9.402 3.840 ( -0.000 3.394 3.123) 4.612 3.907 ( -0.000 4.407 -3.835) 5.842 4.260 ( -0.000 4.477 0.536) 4.509 4.288 ( -0.000 3.439 -2.137) 4.049 6.328 ( 0.000 -2.938 1.298) 3.212 6.373 ( 0.000 -2.213 -3.295) 3.969 7.421 ( 0.000 -0.728 1.147) 1.359 7.428 ( 0.000 -0.897 0.548) 1.052 7.820 ( -0.000 0.682 12.598) 12.616 8.031 ( -0.000 0.317 -9.610) 9.616 8.623 ( 0.000 -0.275 2.042) 2.060 8.675 ( 0.000 -0.259 -3.321) 3.331 13.977 ( 0.000 -0.547 10.587) 10.601 14.184 ( 0.000 -2.029 -11.053) 11.237 ======================= Grid point 370 (120/125) ======================= q-point: (-0.67 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -2.728 0.000 12.607) 12.898 1.468 ( -1.317 0.000 -12.523) 12.592 1.611 ( -3.280 0.000 2.754) 4.283 1.670 ( -2.950 0.000 -3.387) 4.491 2.121 ( -0.854 0.000 5.536) 5.601 2.175 ( 1.451 -0.000 0.364) 1.496 2.664 ( -7.297 0.000 3.910) 8.279 2.711 ( -9.507 0.000 -1.799) 9.675 2.739 ( 0.881 -0.000 3.960) 4.057 2.793 ( 0.852 -0.000 -2.773) 2.901 3.014 ( -5.610 0.000 10.611) 12.002 3.107 ( 0.910 -0.000 1.943) 2.146 3.204 ( 2.907 -0.000 -2.659) 3.940 3.351 ( -3.964 0.000 -17.138) 17.590 3.598 ( 8.122 -0.000 3.324) 8.776 3.671 ( 8.788 -0.000 -4.325) 9.795 3.812 ( -7.026 0.000 6.054) 9.274 3.915 ( -7.014 0.000 -4.575) 8.374 4.326 ( 2.495 -0.000 0.643) 2.577 4.349 ( 2.182 -0.000 -1.835) 2.851 6.403 ( -3.762 0.000 1.240) 3.961 6.450 ( -3.332 0.000 -3.634) 4.930 7.357 ( 0.841 -0.000 1.092) 1.378 7.366 ( 0.692 -0.000 0.392) 0.795 7.913 ( -1.705 0.000 11.492) 11.618 8.107 ( -1.575 0.000 -8.879) 9.018 8.608 ( 0.178 -0.000 1.940) 1.948 8.659 ( 0.207 -0.000 -3.217) 3.223 13.948 ( 0.319 -0.000 9.696) 9.702 14.146 ( -0.677 0.000 -11.080) 11.101 ======================= Grid point 372 (121/125) ======================= q-point: (-0.56 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 2.736 -4.059 13.049) 13.937 1.478 ( -0.303 -1.737 -6.119) 6.368 1.571 ( -0.518 -2.049 -4.582) 5.046 1.610 ( -3.397 0.294 -3.925) 5.199 2.104 ( -0.525 0.827 7.402) 7.467 2.166 ( -2.573 -0.130 0.953) 2.747 2.470 ( -12.453 0.123 0.688) 12.473 2.544 ( -7.228 1.322 -5.826) 9.377 2.775 ( 1.215 -1.148 9.369) 9.517 2.811 ( 0.605 -1.259 1.875) 2.338 2.963 ( -0.715 -0.170 6.191) 6.235 3.099 ( -1.287 0.765 -1.439) 2.077 3.218 ( -1.882 -1.117 -3.378) 4.025 3.286 ( -4.096 -1.674 -12.545) 13.303 3.667 ( -3.379 2.524 5.287) 6.763 3.743 ( 3.364 3.470 -0.053) 4.833 3.790 ( -0.652 -1.936 -0.699) 2.160 3.845 ( 5.153 -0.874 -4.066) 6.622 4.356 ( 1.201 1.192 0.586) 1.790 4.374 ( 1.073 1.043 -1.573) 2.171 6.335 ( -3.882 -0.712 1.468) 4.211 6.389 ( -3.490 -0.532 -4.105) 5.415 7.376 ( 1.125 -0.247 0.882) 1.451 7.382 ( 0.955 -0.302 0.478) 1.110 7.879 ( -1.959 0.150 11.670) 11.834 8.076 ( -1.781 0.055 -9.066) 9.240 8.612 ( 0.197 -0.072 1.961) 1.972 8.663 ( 0.257 -0.065 -3.281) 3.292 13.955 ( 0.440 -0.114 8.880) 8.892 14.138 ( -0.439 -0.567 -10.282) 10.307 ======================= Grid point 373 (122/125) ======================= q-point: (-0.44 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 3.364 -2.979 13.050) 13.802 1.440 ( -3.121 0.427 4.519) 5.509 1.533 ( -3.318 2.235 -4.876) 6.307 1.658 ( 3.245 -6.947 -14.460) 16.367 2.086 ( -2.060 -1.289 5.999) 6.472 2.124 ( -1.118 -2.351 3.979) 4.755 2.273 ( -9.293 -1.294 3.274) 9.937 2.451 ( -1.933 2.618 -11.125) 11.591 2.788 ( 0.618 -0.447 10.824) 10.851 2.847 ( 0.031 -4.504 8.949) 10.018 2.967 ( 0.551 -0.407 -2.047) 2.159 3.063 ( -1.284 0.872 -2.255) 2.738 3.170 ( -4.727 -3.062 -1.944) 5.958 3.236 ( -3.516 -3.821 -9.912) 11.190 3.598 ( -1.245 3.378 4.217) 5.545 3.693 ( -1.560 2.838 -4.541) 5.577 3.866 ( 4.473 1.440 3.890) 6.101 3.945 ( 4.668 1.611 -4.274) 6.531 4.349 ( -0.069 2.508 0.677) 2.599 4.369 ( -0.091 2.206 -1.615) 2.735 6.287 ( -2.376 -1.731 1.608) 3.351 6.345 ( -2.151 -1.316 -4.305) 4.989 7.397 ( 0.774 -0.502 0.764) 1.198 7.401 ( 0.665 -0.645 0.550) 1.078 7.847 ( -1.299 0.378 11.926) 12.002 8.048 ( -1.158 0.154 -9.276) 9.350 8.616 ( 0.113 -0.158 2.010) 2.019 8.668 ( 0.163 -0.140 -3.337) 3.344 13.964 ( 0.307 -0.264 8.617) 8.626 14.140 ( -0.162 -1.322 -9.885) 9.975 ======================= Grid point 374 (123/125) ======================= q-point: (-0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -0.000 6.824 6.960) 9.747 1.446 ( 0.000 -7.273 15.807) 17.400 1.469 ( -0.000 4.109 -7.089) 8.194 1.751 ( 0.000 -8.408 -15.849) 17.941 2.090 ( 0.000 -5.214 5.145) 7.326 2.163 ( -0.000 1.170 13.087) 13.139 2.182 ( 0.000 -6.180 -4.613) 7.712 2.410 ( -0.000 4.228 -12.262) 12.971 2.830 ( 0.000 -4.273 8.474) 9.490 2.856 ( 0.000 -2.934 16.158) 16.422 2.996 ( 0.000 -2.422 -8.840) 9.166 3.051 ( 0.000 -0.246 -1.312) 1.334 3.134 ( 0.000 -3.247 1.316) 3.503 3.239 ( 0.000 -4.961 -9.983) 11.148 3.558 ( -0.000 4.465 3.497) 5.672 3.654 ( -0.000 4.180 -5.088) 6.585 3.891 ( -0.000 2.728 3.835) 4.707 3.969 ( -0.000 3.158 -4.295) 5.331 4.323 ( -0.000 3.407 0.600) 3.459 4.345 ( -0.000 3.241 -1.689) 3.655 6.283 ( 0.000 -2.541 1.579) 2.992 6.338 ( 0.000 -1.939 -4.123) 4.556 7.409 ( 0.000 -0.675 0.824) 1.065 7.414 ( 0.000 -0.872 0.561) 1.037 7.831 ( -0.000 0.572 12.172) 12.186 8.036 ( -0.000 0.244 -9.423) 9.427 8.619 ( 0.000 -0.228 2.036) 2.048 8.671 ( 0.000 -0.203 -3.349) 3.355 13.969 ( 0.000 -0.410 9.047) 9.056 14.152 ( 0.000 -1.868 -10.081) 10.253 ======================= Grid point 381 (124/125) ======================= q-point: (-0.56 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 4.955 -0.000 12.266) 13.229 1.450 ( -1.893 0.000 3.122) 3.651 1.554 ( -2.876 0.000 -4.472) 5.317 1.597 ( 3.534 -0.000 -14.188) 14.622 2.077 ( -5.720 0.000 3.719) 6.822 2.099 ( -0.308 0.000 4.778) 4.788 2.265 ( -9.464 0.000 5.807) 11.104 2.473 ( -1.683 0.000 -11.820) 11.940 2.793 ( -1.414 0.000 6.703) 6.851 2.801 ( 1.632 -0.000 12.706) 12.811 2.962 ( 0.420 -0.000 -1.245) 1.314 3.078 ( -1.544 0.000 -4.338) 4.604 3.140 ( -5.204 0.000 -1.532) 5.425 3.204 ( -3.309 0.000 -9.350) 9.918 3.626 ( -1.362 0.000 4.164) 4.381 3.715 ( -1.807 0.000 -3.983) 4.374 3.878 ( 5.082 -0.000 3.946) 6.433 3.958 ( 5.293 -0.000 -4.360) 6.858 4.371 ( 0.004 -0.000 0.685) 0.685 4.387 ( 0.002 -0.000 -1.399) 1.399 6.273 ( -2.508 0.000 1.693) 3.026 6.334 ( -2.258 0.000 -4.565) 5.092 7.393 ( 0.764 -0.000 0.653) 1.005 7.396 ( 0.639 -0.000 0.576) 0.860 7.850 ( -1.265 0.000 11.788) 11.856 8.049 ( -1.143 0.000 -9.215) 9.286 8.615 ( 0.107 -0.000 2.007) 2.010 8.667 ( 0.159 -0.000 -3.353) 3.357 13.962 ( 0.298 -0.000 8.069) 8.074 14.129 ( -0.252 0.000 -9.519) 9.522 ======================= Grid point 383 (125/125) ======================= q-point: (-0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.09e-04 3.09e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 0.000 -2.471 12.900) 13.135 1.418 ( -0.000 3.101 4.915) 5.812 1.517 ( -0.000 1.637 -5.452) 5.692 1.651 ( 0.000 -3.559 -15.958) 16.350 2.026 ( 0.000 -2.329 4.390) 4.970 2.107 ( 0.000 -2.729 -4.207) 5.015 2.173 ( -0.000 0.192 15.615) 15.616 2.457 ( -0.000 1.555 -13.892) 13.978 2.781 ( 0.000 -1.644 9.650) 9.789 2.823 ( 0.000 -1.003 15.647) 15.679 2.970 ( 0.000 -0.833 -10.028) 10.062 3.056 ( -0.000 0.748 -4.042) 4.111 3.091 ( 0.000 -2.019 2.054) 2.880 3.183 ( 0.000 -1.835 -8.647) 8.840 3.610 ( -0.000 1.759 3.746) 4.138 3.697 ( -0.000 1.306 -4.038) 4.244 3.921 ( -0.000 1.014 4.104) 4.227 4.003 ( -0.000 1.125 -4.459) 4.599 4.363 ( -0.000 1.415 0.788) 1.619 4.381 ( -0.000 1.189 -1.459) 1.882 6.253 ( 0.000 -0.996 1.752) 2.015 6.316 ( 0.000 -0.762 -4.648) 4.710 7.401 ( 0.000 -0.275 0.597) 0.658 7.403 ( 0.000 -0.366 0.608) 0.710 7.837 ( -0.000 0.220 11.889) 11.891 8.038 ( -0.000 0.088 -9.298) 9.299 8.616 ( 0.000 -0.087 2.033) 2.035 8.668 ( 0.000 -0.074 -3.378) 3.378 13.965 ( 0.000 -0.135 7.962) 7.963 14.130 ( 0.000 -0.768 -9.362) 9.394 =================== 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 3/21870 10.0 186.639 268.831 137.820 0.000 0.000 -0.000 3/21870 20.0 36.802 40.329 35.936 0.000 0.000 -0.000 3/21870 30.0 14.719 14.823 16.208 0.000 0.000 -0.000 3/21870 40.0 8.574 8.156 10.020 0.000 0.000 -0.000 3/21870 50.0 6.039 5.506 7.306 0.000 0.000 -0.000 3/21870 60.0 4.696 4.153 5.824 0.000 0.000 -0.000 3/21870 70.0 3.865 3.343 4.898 0.000 0.000 -0.000 3/21870 80.0 3.296 2.806 4.269 0.000 0.000 -0.000 3/21870 90.0 2.881 2.424 3.818 0.000 0.000 -0.000 3/21870 100.0 2.563 2.138 3.482 0.000 0.000 -0.000 3/21870 110.0 2.311 1.916 3.227 0.000 0.000 -0.000 3/21870 120.0 2.107 1.738 3.027 0.000 0.000 -0.000 3/21870 130.0 1.937 1.592 2.866 0.000 0.000 -0.000 3/21870 140.0 1.793 1.471 2.735 0.000 0.000 -0.000 3/21870 150.0 1.670 1.367 2.625 0.000 0.000 -0.000 3/21870 160.0 1.563 1.278 2.530 0.000 0.000 -0.000 3/21870 170.0 1.470 1.200 2.446 0.000 0.000 -0.000 3/21870 180.0 1.387 1.132 2.371 0.000 0.000 -0.000 3/21870 190.0 1.313 1.071 2.302 0.000 0.000 -0.000 3/21870 200.0 1.247 1.017 2.238 0.000 0.000 -0.000 3/21870 210.0 1.187 0.968 2.179 0.000 0.000 -0.000 3/21870 220.0 1.133 0.924 2.122 0.000 0.000 -0.000 3/21870 230.0 1.084 0.884 2.069 0.000 0.000 -0.000 3/21870 240.0 1.039 0.847 2.018 0.000 0.000 -0.000 3/21870 250.0 0.997 0.813 1.969 0.000 0.000 -0.000 3/21870 260.0 0.959 0.782 1.922 0.000 0.000 -0.000 3/21870 270.0 0.924 0.753 1.877 0.000 0.000 -0.000 3/21870 280.0 0.891 0.727 1.834 0.000 0.000 -0.000 3/21870 290.0 0.860 0.702 1.792 0.000 0.000 -0.000 3/21870 300.0 0.832 0.679 1.752 0.000 0.000 -0.000 3/21870 310.0 0.805 0.657 1.713 0.000 0.000 -0.000 3/21870 320.0 0.780 0.637 1.676 0.000 0.000 -0.000 3/21870 330.0 0.756 0.617 1.640 0.000 0.000 -0.000 3/21870 340.0 0.734 0.599 1.605 0.000 0.000 -0.000 3/21870 350.0 0.713 0.582 1.571 0.000 0.000 -0.000 3/21870 360.0 0.694 0.566 1.539 0.000 0.000 -0.000 3/21870 370.0 0.675 0.551 1.507 0.000 0.000 -0.000 3/21870 380.0 0.657 0.537 1.477 0.000 0.000 -0.000 3/21870 390.0 0.641 0.523 1.448 0.000 0.000 -0.000 3/21870 400.0 0.625 0.510 1.419 0.000 0.000 -0.000 3/21870 410.0 0.609 0.498 1.392 0.000 0.000 -0.000 3/21870 420.0 0.595 0.486 1.366 0.000 0.000 -0.000 3/21870 430.0 0.581 0.475 1.340 0.000 0.000 -0.000 3/21870 440.0 0.568 0.464 1.315 0.000 0.000 -0.000 3/21870 450.0 0.556 0.454 1.291 0.000 0.000 -0.000 3/21870 460.0 0.544 0.444 1.268 0.000 0.000 -0.000 3/21870 470.0 0.532 0.435 1.246 0.000 0.000 -0.000 3/21870 480.0 0.521 0.426 1.224 0.000 0.000 -0.000 3/21870 490.0 0.510 0.417 1.203 0.000 0.000 -0.000 3/21870 500.0 0.500 0.409 1.182 0.000 0.000 -0.000 3/21870 510.0 0.490 0.401 1.163 0.000 0.000 -0.000 3/21870 520.0 0.481 0.393 1.143 0.000 0.000 -0.000 3/21870 530.0 0.472 0.386 1.125 0.000 0.000 -0.000 3/21870 540.0 0.463 0.379 1.107 0.000 0.000 -0.000 3/21870 550.0 0.455 0.372 1.089 0.000 0.000 -0.000 3/21870 560.0 0.447 0.365 1.072 0.000 0.000 -0.000 3/21870 570.0 0.439 0.359 1.056 0.000 0.000 -0.000 3/21870 580.0 0.432 0.353 1.039 0.000 0.000 -0.000 3/21870 590.0 0.424 0.347 1.024 0.000 0.000 -0.000 3/21870 600.0 0.417 0.341 1.009 0.000 0.000 -0.000 3/21870 610.0 0.410 0.336 0.994 0.000 0.000 -0.000 3/21870 620.0 0.404 0.330 0.980 0.000 0.000 -0.000 3/21870 630.0 0.397 0.325 0.966 0.000 0.000 -0.000 3/21870 640.0 0.391 0.320 0.952 0.000 0.000 -0.000 3/21870 650.0 0.385 0.315 0.939 0.000 0.000 -0.000 3/21870 660.0 0.379 0.310 0.926 0.000 0.000 -0.000 3/21870 670.0 0.374 0.306 0.913 0.000 0.000 -0.000 3/21870 680.0 0.368 0.301 0.901 0.000 0.000 -0.000 3/21870 690.0 0.363 0.297 0.889 0.000 0.000 -0.000 3/21870 700.0 0.358 0.293 0.877 0.000 0.000 -0.000 3/21870 710.0 0.353 0.289 0.866 0.000 0.000 -0.000 3/21870 720.0 0.348 0.285 0.855 0.000 0.000 -0.000 3/21870 730.0 0.343 0.281 0.844 0.000 0.000 -0.000 3/21870 740.0 0.338 0.277 0.834 0.000 0.000 -0.000 3/21870 750.0 0.334 0.273 0.823 0.000 0.000 -0.000 3/21870 760.0 0.330 0.270 0.813 0.000 0.000 -0.000 3/21870 770.0 0.325 0.266 0.803 0.000 0.000 -0.000 3/21870 780.0 0.321 0.263 0.794 0.000 0.000 -0.000 3/21870 790.0 0.317 0.259 0.784 0.000 0.000 -0.000 3/21870 800.0 0.313 0.256 0.775 0.000 0.000 -0.000 3/21870 810.0 0.309 0.253 0.766 0.000 0.000 -0.000 3/21870 820.0 0.306 0.250 0.758 0.000 0.000 -0.000 3/21870 830.0 0.302 0.247 0.749 0.000 0.000 -0.000 3/21870 840.0 0.298 0.244 0.741 0.000 0.000 -0.000 3/21870 850.0 0.295 0.241 0.732 0.000 0.000 -0.000 3/21870 860.0 0.291 0.238 0.724 0.000 0.000 -0.000 3/21870 870.0 0.288 0.236 0.717 0.000 0.000 -0.000 3/21870 880.0 0.285 0.233 0.709 0.000 0.000 -0.000 3/21870 890.0 0.282 0.230 0.701 0.000 0.000 -0.000 3/21870 900.0 0.278 0.228 0.694 0.000 0.000 -0.000 3/21870 910.0 0.275 0.225 0.687 0.000 0.000 -0.000 3/21870 920.0 0.272 0.223 0.680 0.000 0.000 -0.000 3/21870 930.0 0.270 0.221 0.673 0.000 0.000 -0.000 3/21870 940.0 0.267 0.218 0.666 0.000 0.000 -0.000 3/21870 950.0 0.264 0.216 0.659 0.000 0.000 -0.000 3/21870 960.0 0.261 0.214 0.653 0.000 0.000 -0.000 3/21870 970.0 0.258 0.211 0.646 0.000 0.000 -0.000 3/21870 980.0 0.256 0.209 0.640 0.000 0.000 -0.000 3/21870 990.0 0.253 0.207 0.634 0.000 0.000 -0.000 3/21870 1000.0 0.251 0.205 0.628 0.000 0.000 -0.000 3/21870 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:25:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|