----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:36:33]------------------------- 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 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.761541350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.871302190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.234356679999999 Atomic positions (fractional): *1 Ge 0.12078460085423 0.25000000000000 0.10314058007946 72.640 2 Ge 0.87921539914577 0.75000000000000 0.89685941992053 72.640 3 Ge 0.37921539914577 0.75000000000000 0.60314058007947 72.640 4 Ge 0.62078460085423 0.25000000000000 0.39685941992053 72.640 *5 Se 0.85574637548932 0.25000000000000 0.49550825577270 78.960 6 Se 0.14425362451068 0.75000000000000 0.50449174422730 78.960 7 Se 0.64425362451068 0.75000000000000 0.99550825577270 78.960 8 Se 0.35574637548932 0.25000000000000 0.00449174422730 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.761541350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.871302190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.234356679999999 Atomic positions (fractional): *1 Ge 0.12078460085423 0.25000000000000 0.10314058007946 72.640 > 1 2 Ge 0.87921539914577 0.75000000000000 0.89685941992053 72.640 > 2 3 Ge 0.37921539914577 0.75000000000000 0.60314058007947 72.640 > 3 4 Ge 0.62078460085423 0.25000000000000 0.39685941992053 72.640 > 4 *5 Se 0.85574637548932 0.25000000000000 0.49550825577270 78.960 > 5 6 Se 0.14425362451068 0.75000000000000 0.50449174422730 78.960 > 6 7 Se 0.64425362451068 0.75000000000000 0.99550825577270 78.960 > 7 8 Se 0.35574637548932 0.25000000000000 0.00449174422730 78.960 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 21.523082700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.613906570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.703070039999998 Atomic positions (fractional): *1 Ge 0.06039230042712 0.08333333333333 0.03438019335982 72.640 > 1 2 Ge 0.56039230042712 0.08333333333333 0.03438019335982 72.640 > 1 3 Ge 0.06039230042712 0.41666666666667 0.03438019335982 72.640 > 1 4 Ge 0.56039230042712 0.41666666666667 0.03438019335982 72.640 > 1 5 Ge 0.06039230042712 0.75000000000000 0.03438019335982 72.640 > 1 6 Ge 0.56039230042712 0.75000000000000 0.03438019335982 72.640 > 1 7 Ge 0.06039230042712 0.08333333333333 0.36771352669315 72.640 > 1 8 Ge 0.56039230042712 0.08333333333333 0.36771352669315 72.640 > 1 9 Ge 0.06039230042712 0.41666666666667 0.36771352669315 72.640 > 1 10 Ge 0.56039230042712 0.41666666666667 0.36771352669315 72.640 > 1 11 Ge 0.06039230042712 0.75000000000000 0.36771352669315 72.640 > 1 12 Ge 0.56039230042712 0.75000000000000 0.36771352669315 72.640 > 1 13 Ge 0.06039230042712 0.08333333333333 0.70104686002649 72.640 > 1 14 Ge 0.56039230042712 0.08333333333333 0.70104686002649 72.640 > 1 15 Ge 0.06039230042712 0.41666666666667 0.70104686002649 72.640 > 1 16 Ge 0.56039230042712 0.41666666666667 0.70104686002649 72.640 > 1 17 Ge 0.06039230042712 0.75000000000000 0.70104686002649 72.640 > 1 18 Ge 0.56039230042712 0.75000000000000 0.70104686002649 72.640 > 1 19 Ge 0.43960769957288 0.25000000000000 0.29895313997351 72.640 > 2 20 Ge 0.93960769957288 0.25000000000000 0.29895313997351 72.640 > 2 21 Ge 0.43960769957288 0.58333333333333 0.29895313997351 72.640 > 2 22 Ge 0.93960769957288 0.58333333333333 0.29895313997351 72.640 > 2 23 Ge 0.43960769957288 0.91666666666667 0.29895313997351 72.640 > 2 24 Ge 0.93960769957288 0.91666666666667 0.29895313997351 72.640 > 2 25 Ge 0.43960769957288 0.25000000000000 0.63228647330684 72.640 > 2 26 Ge 0.93960769957288 0.25000000000000 0.63228647330684 72.640 > 2 27 Ge 0.43960769957288 0.58333333333333 0.63228647330684 72.640 > 2 28 Ge 0.93960769957288 0.58333333333333 0.63228647330684 72.640 > 2 29 Ge 0.43960769957288 0.91666666666667 0.63228647330684 72.640 > 2 30 Ge 0.93960769957288 0.91666666666667 0.63228647330684 72.640 > 2 31 Ge 0.43960769957288 0.25000000000000 0.96561980664018 72.640 > 2 32 Ge 0.93960769957288 0.25000000000000 0.96561980664018 72.640 > 2 33 Ge 0.43960769957288 0.58333333333333 0.96561980664018 72.640 > 2 34 Ge 0.93960769957288 0.58333333333333 0.96561980664018 72.640 > 2 35 Ge 0.43960769957288 0.91666666666667 0.96561980664018 72.640 > 2 36 Ge 0.93960769957288 0.91666666666667 0.96561980664018 72.640 > 2 37 Ge 0.18960769957288 0.25000000000000 0.20104686002649 72.640 > 3 38 Ge 0.68960769957288 0.25000000000000 0.20104686002649 72.640 > 3 39 Ge 0.18960769957288 0.58333333333333 0.20104686002649 72.640 > 3 40 Ge 0.68960769957288 0.58333333333333 0.20104686002649 72.640 > 3 41 Ge 0.18960769957288 0.91666666666667 0.20104686002649 72.640 > 3 42 Ge 0.68960769957288 0.91666666666667 0.20104686002649 72.640 > 3 43 Ge 0.18960769957288 0.25000000000000 0.53438019335982 72.640 > 3 44 Ge 0.68960769957288 0.25000000000000 0.53438019335982 72.640 > 3 45 Ge 0.18960769957288 0.58333333333333 0.53438019335982 72.640 > 3 46 Ge 0.68960769957288 0.58333333333333 0.53438019335982 72.640 > 3 47 Ge 0.18960769957288 0.91666666666667 0.53438019335982 72.640 > 3 48 Ge 0.68960769957288 0.91666666666667 0.53438019335982 72.640 > 3 49 Ge 0.18960769957288 0.25000000000000 0.86771352669316 72.640 > 3 50 Ge 0.68960769957288 0.25000000000000 0.86771352669316 72.640 > 3 51 Ge 0.18960769957288 0.58333333333333 0.86771352669316 72.640 > 3 52 Ge 0.68960769957288 0.58333333333333 0.86771352669316 72.640 > 3 53 Ge 0.18960769957288 0.91666666666667 0.86771352669316 72.640 > 3 54 Ge 0.68960769957288 0.91666666666667 0.86771352669316 72.640 > 3 55 Ge 0.31039230042712 0.08333333333333 0.13228647330684 72.640 > 4 56 Ge 0.81039230042712 0.08333333333333 0.13228647330684 72.640 > 4 57 Ge 0.31039230042712 0.41666666666667 0.13228647330684 72.640 > 4 58 Ge 0.81039230042712 0.41666666666667 0.13228647330684 72.640 > 4 59 Ge 0.31039230042712 0.75000000000000 0.13228647330684 72.640 > 4 60 Ge 0.81039230042712 0.75000000000000 0.13228647330684 72.640 > 4 61 Ge 0.31039230042712 0.08333333333333 0.46561980664018 72.640 > 4 62 Ge 0.81039230042712 0.08333333333333 0.46561980664018 72.640 > 4 63 Ge 0.31039230042712 0.41666666666667 0.46561980664018 72.640 > 4 64 Ge 0.81039230042712 0.41666666666667 0.46561980664018 72.640 > 4 65 Ge 0.31039230042712 0.75000000000000 0.46561980664018 72.640 > 4 66 Ge 0.81039230042712 0.75000000000000 0.46561980664018 72.640 > 4 67 Ge 0.31039230042712 0.08333333333333 0.79895313997351 72.640 > 4 68 Ge 0.81039230042712 0.08333333333333 0.79895313997351 72.640 > 4 69 Ge 0.31039230042712 0.41666666666667 0.79895313997351 72.640 > 4 70 Ge 0.81039230042712 0.41666666666667 0.79895313997351 72.640 > 4 71 Ge 0.31039230042712 0.75000000000000 0.79895313997351 72.640 > 4 72 Ge 0.81039230042712 0.75000000000000 0.79895313997351 72.640 > 4 *73 Se 0.42787318774466 0.08333333333333 0.16516941859090 78.960 > 5 74 Se 0.92787318774466 0.08333333333333 0.16516941859090 78.960 > 5 75 Se 0.42787318774466 0.41666666666667 0.16516941859090 78.960 > 5 76 Se 0.92787318774466 0.41666666666667 0.16516941859090 78.960 > 5 77 Se 0.42787318774466 0.75000000000000 0.16516941859090 78.960 > 5 78 Se 0.92787318774466 0.75000000000000 0.16516941859090 78.960 > 5 79 Se 0.42787318774466 0.08333333333333 0.49850275192423 78.960 > 5 80 Se 0.92787318774466 0.08333333333333 0.49850275192423 78.960 > 5 81 Se 0.42787318774466 0.41666666666667 0.49850275192423 78.960 > 5 82 Se 0.92787318774466 0.41666666666667 0.49850275192423 78.960 > 5 83 Se 0.42787318774466 0.75000000000000 0.49850275192423 78.960 > 5 84 Se 0.92787318774466 0.75000000000000 0.49850275192423 78.960 > 5 85 Se 0.42787318774466 0.08333333333333 0.83183608525757 78.960 > 5 86 Se 0.92787318774466 0.08333333333333 0.83183608525757 78.960 > 5 87 Se 0.42787318774466 0.41666666666667 0.83183608525757 78.960 > 5 88 Se 0.92787318774466 0.41666666666667 0.83183608525757 78.960 > 5 89 Se 0.42787318774466 0.75000000000000 0.83183608525757 78.960 > 5 90 Se 0.92787318774466 0.75000000000000 0.83183608525757 78.960 > 5 91 Se 0.07212681225534 0.25000000000000 0.16816391474243 78.960 > 6 92 Se 0.57212681225534 0.25000000000000 0.16816391474243 78.960 > 6 93 Se 0.07212681225534 0.58333333333333 0.16816391474243 78.960 > 6 94 Se 0.57212681225534 0.58333333333333 0.16816391474243 78.960 > 6 95 Se 0.07212681225534 0.91666666666667 0.16816391474243 78.960 > 6 96 Se 0.57212681225534 0.91666666666667 0.16816391474243 78.960 > 6 97 Se 0.07212681225534 0.25000000000000 0.50149724807577 78.960 > 6 98 Se 0.57212681225534 0.25000000000000 0.50149724807577 78.960 > 6 99 Se 0.07212681225534 0.58333333333333 0.50149724807577 78.960 > 6 100 Se 0.57212681225534 0.58333333333333 0.50149724807577 78.960 > 6 101 Se 0.07212681225534 0.91666666666667 0.50149724807577 78.960 > 6 102 Se 0.57212681225534 0.91666666666667 0.50149724807577 78.960 > 6 103 Se 0.07212681225534 0.25000000000000 0.83483058140910 78.960 > 6 104 Se 0.57212681225534 0.25000000000000 0.83483058140910 78.960 > 6 105 Se 0.07212681225534 0.58333333333333 0.83483058140910 78.960 > 6 106 Se 0.57212681225534 0.58333333333333 0.83483058140910 78.960 > 6 107 Se 0.07212681225534 0.91666666666667 0.83483058140910 78.960 > 6 108 Se 0.57212681225534 0.91666666666667 0.83483058140910 78.960 > 6 109 Se 0.32212681225534 0.25000000000000 0.33183608525757 78.960 > 7 110 Se 0.82212681225534 0.25000000000000 0.33183608525757 78.960 > 7 111 Se 0.32212681225534 0.58333333333333 0.33183608525757 78.960 > 7 112 Se 0.82212681225534 0.58333333333333 0.33183608525757 78.960 > 7 113 Se 0.32212681225534 0.91666666666667 0.33183608525757 78.960 > 7 114 Se 0.82212681225534 0.91666666666667 0.33183608525757 78.960 > 7 115 Se 0.32212681225534 0.25000000000000 0.66516941859090 78.960 > 7 116 Se 0.82212681225534 0.25000000000000 0.66516941859090 78.960 > 7 117 Se 0.32212681225534 0.58333333333333 0.66516941859090 78.960 > 7 118 Se 0.82212681225534 0.58333333333333 0.66516941859090 78.960 > 7 119 Se 0.32212681225534 0.91666666666667 0.66516941859090 78.960 > 7 120 Se 0.82212681225534 0.91666666666667 0.66516941859090 78.960 > 7 121 Se 0.32212681225534 0.25000000000000 0.99850275192423 78.960 > 7 122 Se 0.82212681225534 0.25000000000000 0.99850275192423 78.960 > 7 123 Se 0.32212681225534 0.58333333333333 0.99850275192423 78.960 > 7 124 Se 0.82212681225534 0.58333333333333 0.99850275192423 78.960 > 7 125 Se 0.32212681225534 0.91666666666667 0.99850275192423 78.960 > 7 126 Se 0.82212681225534 0.91666666666667 0.99850275192423 78.960 > 7 127 Se 0.17787318774466 0.08333333333333 0.00149724807577 78.960 > 8 128 Se 0.67787318774466 0.08333333333333 0.00149724807577 78.960 > 8 129 Se 0.17787318774466 0.41666666666667 0.00149724807577 78.960 > 8 130 Se 0.67787318774466 0.41666666666667 0.00149724807577 78.960 > 8 131 Se 0.17787318774466 0.75000000000000 0.00149724807577 78.960 > 8 132 Se 0.67787318774466 0.75000000000000 0.00149724807577 78.960 > 8 133 Se 0.17787318774466 0.08333333333333 0.33483058140910 78.960 > 8 134 Se 0.67787318774466 0.08333333333333 0.33483058140910 78.960 > 8 135 Se 0.17787318774466 0.41666666666667 0.33483058140910 78.960 > 8 136 Se 0.67787318774466 0.41666666666667 0.33483058140910 78.960 > 8 137 Se 0.17787318774466 0.75000000000000 0.33483058140910 78.960 > 8 138 Se 0.67787318774466 0.75000000000000 0.33483058140910 78.960 > 8 139 Se 0.17787318774466 0.08333333333333 0.66816391474243 78.960 > 8 140 Se 0.67787318774466 0.08333333333333 0.66816391474243 78.960 > 8 141 Se 0.17787318774466 0.41666666666667 0.66816391474243 78.960 > 8 142 Se 0.67787318774466 0.41666666666667 0.66816391474243 78.960 > 8 143 Se 0.17787318774466 0.75000000000000 0.66816391474243 78.960 > 8 144 Se 0.67787318774466 0.75000000000000 0.66816391474243 78.960 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 29.6717455 0.0000000 0.0000000 0.0000000 21.9309759 0.0000000 0.0000000 0.0000000 26.6325512 -------------------------- Born effective charges -------------------------- 1 Ge 3.3893836 0.0000000 0.0970554 0.0000000 3.7761251 0.0000000 -0.6507367 0.0000000 2.8202713 2 Ge 3.3893836 0.0000000 0.0970554 0.0000000 3.7761251 0.0000000 -0.6507367 0.0000000 2.8202713 3 Ge 3.3893836 0.0000000 -0.0970554 0.0000000 3.7761251 0.0000000 0.6507367 0.0000000 2.8202713 4 Ge 3.3893836 0.0000000 -0.0970554 0.0000000 3.7761251 0.0000000 0.6507367 0.0000000 2.8202713 5 Se -3.3893836 0.0000000 -1.0881749 0.0000000 -3.7761251 0.0000000 -0.5265708 0.0000000 -2.8202713 6 Se -3.3893836 0.0000000 -1.0881749 0.0000000 -3.7761251 0.0000000 -0.5265708 0.0000000 -2.8202713 7 Se -3.3893836 0.0000000 1.0881749 0.0000000 -3.7761251 0.0000000 0.5265708 0.0000000 -2.8202713 8 Se -3.3893836 0.0000000 1.0881749 0.0000000 -3.7761251 0.0000000 0.5265708 0.0000000 -2.8202713 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 732 Number of blocks in projector: 732 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: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 96 Use standard eigh solver. Tree of FC basis block matrices: - (732, 722), data: False |-- (96, 96), data: True |-- (96, 96), data: True |-- (116, 114), data: True |-- (116, 114), data: True |-- (116, 114), data: True |-- (192, 188), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.016 Solver_block: 100 / 160 - Time: 0.866 Solver_block: 160 / 160 - Time: 0.833 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.838 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 732 Number of blocks in projector: 732 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: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 96 Use standard eigh solver. Tree of FC basis block matrices: - (732, 722), data: False |-- (96, 96), data: True |-- (96, 96), data: True |-- (116, 114), data: True |-- (116, 114), data: True |-- (116, 114), data: True |-- (192, 188), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:36:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:36:48]------------------------- 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 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.761541350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.871302190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.234356679999999 Atomic positions (fractional): 1 Ge 0.12078460085423 0.25000000000000 0.10314058007946 72.640 2 Ge 0.87921539914577 0.75000000000000 0.89685941992053 72.640 3 Ge 0.37921539914577 0.75000000000000 0.60314058007947 72.640 4 Ge 0.62078460085423 0.25000000000000 0.39685941992053 72.640 5 Se 0.85574637548932 0.25000000000000 0.49550825577270 78.960 6 Se 0.14425362451068 0.75000000000000 0.50449174422730 78.960 7 Se 0.64425362451068 0.75000000000000 0.99550825577270 78.960 8 Se 0.35574637548932 0.25000000000000 0.00449174422730 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.523082700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.613906570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.703070039999998 Atomic positions (fractional): 1 Ge 0.06039230042712 0.08333333333333 0.03438019335982 72.640 > 1 2 Ge 0.56039230042712 0.08333333333333 0.03438019335982 72.640 > 1 3 Ge 0.06039230042712 0.41666666666667 0.03438019335982 72.640 > 1 4 Ge 0.56039230042712 0.41666666666667 0.03438019335982 72.640 > 1 5 Ge 0.06039230042712 0.75000000000000 0.03438019335982 72.640 > 1 6 Ge 0.56039230042712 0.75000000000000 0.03438019335982 72.640 > 1 7 Ge 0.06039230042712 0.08333333333333 0.36771352669315 72.640 > 1 8 Ge 0.56039230042712 0.08333333333333 0.36771352669315 72.640 > 1 9 Ge 0.06039230042712 0.41666666666667 0.36771352669315 72.640 > 1 10 Ge 0.56039230042712 0.41666666666667 0.36771352669315 72.640 > 1 11 Ge 0.06039230042712 0.75000000000000 0.36771352669315 72.640 > 1 12 Ge 0.56039230042712 0.75000000000000 0.36771352669315 72.640 > 1 13 Ge 0.06039230042712 0.08333333333333 0.70104686002649 72.640 > 1 14 Ge 0.56039230042712 0.08333333333333 0.70104686002649 72.640 > 1 15 Ge 0.06039230042712 0.41666666666667 0.70104686002649 72.640 > 1 16 Ge 0.56039230042712 0.41666666666667 0.70104686002649 72.640 > 1 17 Ge 0.06039230042712 0.75000000000000 0.70104686002649 72.640 > 1 18 Ge 0.56039230042712 0.75000000000000 0.70104686002649 72.640 > 1 19 Ge 0.43960769957288 0.25000000000000 0.29895313997351 72.640 > 19 20 Ge 0.93960769957288 0.25000000000000 0.29895313997351 72.640 > 19 21 Ge 0.43960769957288 0.58333333333333 0.29895313997351 72.640 > 19 22 Ge 0.93960769957288 0.58333333333333 0.29895313997351 72.640 > 19 23 Ge 0.43960769957288 0.91666666666667 0.29895313997351 72.640 > 19 24 Ge 0.93960769957288 0.91666666666667 0.29895313997351 72.640 > 19 25 Ge 0.43960769957288 0.25000000000000 0.63228647330684 72.640 > 19 26 Ge 0.93960769957288 0.25000000000000 0.63228647330684 72.640 > 19 27 Ge 0.43960769957288 0.58333333333333 0.63228647330684 72.640 > 19 28 Ge 0.93960769957288 0.58333333333333 0.63228647330684 72.640 > 19 29 Ge 0.43960769957288 0.91666666666667 0.63228647330684 72.640 > 19 30 Ge 0.93960769957288 0.91666666666667 0.63228647330684 72.640 > 19 31 Ge 0.43960769957288 0.25000000000000 0.96561980664018 72.640 > 19 32 Ge 0.93960769957288 0.25000000000000 0.96561980664018 72.640 > 19 33 Ge 0.43960769957288 0.58333333333333 0.96561980664018 72.640 > 19 34 Ge 0.93960769957288 0.58333333333333 0.96561980664018 72.640 > 19 35 Ge 0.43960769957288 0.91666666666667 0.96561980664018 72.640 > 19 36 Ge 0.93960769957288 0.91666666666667 0.96561980664018 72.640 > 19 37 Ge 0.18960769957288 0.25000000000000 0.20104686002649 72.640 > 37 38 Ge 0.68960769957288 0.25000000000000 0.20104686002649 72.640 > 37 39 Ge 0.18960769957288 0.58333333333333 0.20104686002649 72.640 > 37 40 Ge 0.68960769957288 0.58333333333333 0.20104686002649 72.640 > 37 41 Ge 0.18960769957288 0.91666666666667 0.20104686002649 72.640 > 37 42 Ge 0.68960769957288 0.91666666666667 0.20104686002649 72.640 > 37 43 Ge 0.18960769957288 0.25000000000000 0.53438019335982 72.640 > 37 44 Ge 0.68960769957288 0.25000000000000 0.53438019335982 72.640 > 37 45 Ge 0.18960769957288 0.58333333333333 0.53438019335982 72.640 > 37 46 Ge 0.68960769957288 0.58333333333333 0.53438019335982 72.640 > 37 47 Ge 0.18960769957288 0.91666666666667 0.53438019335982 72.640 > 37 48 Ge 0.68960769957288 0.91666666666667 0.53438019335982 72.640 > 37 49 Ge 0.18960769957288 0.25000000000000 0.86771352669316 72.640 > 37 50 Ge 0.68960769957288 0.25000000000000 0.86771352669316 72.640 > 37 51 Ge 0.18960769957288 0.58333333333333 0.86771352669316 72.640 > 37 52 Ge 0.68960769957288 0.58333333333333 0.86771352669316 72.640 > 37 53 Ge 0.18960769957288 0.91666666666667 0.86771352669316 72.640 > 37 54 Ge 0.68960769957288 0.91666666666667 0.86771352669316 72.640 > 37 55 Ge 0.31039230042712 0.08333333333333 0.13228647330684 72.640 > 55 56 Ge 0.81039230042712 0.08333333333333 0.13228647330684 72.640 > 55 57 Ge 0.31039230042712 0.41666666666667 0.13228647330684 72.640 > 55 58 Ge 0.81039230042712 0.41666666666667 0.13228647330684 72.640 > 55 59 Ge 0.31039230042712 0.75000000000000 0.13228647330684 72.640 > 55 60 Ge 0.81039230042712 0.75000000000000 0.13228647330684 72.640 > 55 61 Ge 0.31039230042712 0.08333333333333 0.46561980664018 72.640 > 55 62 Ge 0.81039230042712 0.08333333333333 0.46561980664018 72.640 > 55 63 Ge 0.31039230042712 0.41666666666667 0.46561980664018 72.640 > 55 64 Ge 0.81039230042712 0.41666666666667 0.46561980664018 72.640 > 55 65 Ge 0.31039230042712 0.75000000000000 0.46561980664018 72.640 > 55 66 Ge 0.81039230042712 0.75000000000000 0.46561980664018 72.640 > 55 67 Ge 0.31039230042712 0.08333333333333 0.79895313997351 72.640 > 55 68 Ge 0.81039230042712 0.08333333333333 0.79895313997351 72.640 > 55 69 Ge 0.31039230042712 0.41666666666667 0.79895313997351 72.640 > 55 70 Ge 0.81039230042712 0.41666666666667 0.79895313997351 72.640 > 55 71 Ge 0.31039230042712 0.75000000000000 0.79895313997351 72.640 > 55 72 Ge 0.81039230042712 0.75000000000000 0.79895313997351 72.640 > 55 73 Se 0.42787318774466 0.08333333333333 0.16516941859090 78.960 > 73 74 Se 0.92787318774466 0.08333333333333 0.16516941859090 78.960 > 73 75 Se 0.42787318774466 0.41666666666667 0.16516941859090 78.960 > 73 76 Se 0.92787318774466 0.41666666666667 0.16516941859090 78.960 > 73 77 Se 0.42787318774466 0.75000000000000 0.16516941859090 78.960 > 73 78 Se 0.92787318774466 0.75000000000000 0.16516941859090 78.960 > 73 79 Se 0.42787318774466 0.08333333333333 0.49850275192423 78.960 > 73 80 Se 0.92787318774466 0.08333333333333 0.49850275192423 78.960 > 73 81 Se 0.42787318774466 0.41666666666667 0.49850275192423 78.960 > 73 82 Se 0.92787318774466 0.41666666666667 0.49850275192423 78.960 > 73 83 Se 0.42787318774466 0.75000000000000 0.49850275192423 78.960 > 73 84 Se 0.92787318774466 0.75000000000000 0.49850275192423 78.960 > 73 85 Se 0.42787318774466 0.08333333333333 0.83183608525757 78.960 > 73 86 Se 0.92787318774466 0.08333333333333 0.83183608525757 78.960 > 73 87 Se 0.42787318774466 0.41666666666667 0.83183608525757 78.960 > 73 88 Se 0.92787318774466 0.41666666666667 0.83183608525757 78.960 > 73 89 Se 0.42787318774466 0.75000000000000 0.83183608525757 78.960 > 73 90 Se 0.92787318774466 0.75000000000000 0.83183608525757 78.960 > 73 91 Se 0.07212681225534 0.25000000000000 0.16816391474243 78.960 > 91 92 Se 0.57212681225534 0.25000000000000 0.16816391474243 78.960 > 91 93 Se 0.07212681225534 0.58333333333333 0.16816391474243 78.960 > 91 94 Se 0.57212681225534 0.58333333333333 0.16816391474243 78.960 > 91 95 Se 0.07212681225534 0.91666666666667 0.16816391474243 78.960 > 91 96 Se 0.57212681225534 0.91666666666667 0.16816391474243 78.960 > 91 97 Se 0.07212681225534 0.25000000000000 0.50149724807577 78.960 > 91 98 Se 0.57212681225534 0.25000000000000 0.50149724807577 78.960 > 91 99 Se 0.07212681225534 0.58333333333333 0.50149724807577 78.960 > 91 100 Se 0.57212681225534 0.58333333333333 0.50149724807577 78.960 > 91 101 Se 0.07212681225534 0.91666666666667 0.50149724807577 78.960 > 91 102 Se 0.57212681225534 0.91666666666667 0.50149724807577 78.960 > 91 103 Se 0.07212681225534 0.25000000000000 0.83483058140910 78.960 > 91 104 Se 0.57212681225534 0.25000000000000 0.83483058140910 78.960 > 91 105 Se 0.07212681225534 0.58333333333333 0.83483058140910 78.960 > 91 106 Se 0.57212681225534 0.58333333333333 0.83483058140910 78.960 > 91 107 Se 0.07212681225534 0.91666666666667 0.83483058140910 78.960 > 91 108 Se 0.57212681225534 0.91666666666667 0.83483058140910 78.960 > 91 109 Se 0.32212681225534 0.25000000000000 0.33183608525757 78.960 > 109 110 Se 0.82212681225534 0.25000000000000 0.33183608525757 78.960 > 109 111 Se 0.32212681225534 0.58333333333333 0.33183608525757 78.960 > 109 112 Se 0.82212681225534 0.58333333333333 0.33183608525757 78.960 > 109 113 Se 0.32212681225534 0.91666666666667 0.33183608525757 78.960 > 109 114 Se 0.82212681225534 0.91666666666667 0.33183608525757 78.960 > 109 115 Se 0.32212681225534 0.25000000000000 0.66516941859090 78.960 > 109 116 Se 0.82212681225534 0.25000000000000 0.66516941859090 78.960 > 109 117 Se 0.32212681225534 0.58333333333333 0.66516941859090 78.960 > 109 118 Se 0.82212681225534 0.58333333333333 0.66516941859090 78.960 > 109 119 Se 0.32212681225534 0.91666666666667 0.66516941859090 78.960 > 109 120 Se 0.82212681225534 0.91666666666667 0.66516941859090 78.960 > 109 121 Se 0.32212681225534 0.25000000000000 0.99850275192423 78.960 > 109 122 Se 0.82212681225534 0.25000000000000 0.99850275192423 78.960 > 109 123 Se 0.32212681225534 0.58333333333333 0.99850275192423 78.960 > 109 124 Se 0.82212681225534 0.58333333333333 0.99850275192423 78.960 > 109 125 Se 0.32212681225534 0.91666666666667 0.99850275192423 78.960 > 109 126 Se 0.82212681225534 0.91666666666667 0.99850275192423 78.960 > 109 127 Se 0.17787318774466 0.08333333333333 0.00149724807577 78.960 > 127 128 Se 0.67787318774466 0.08333333333333 0.00149724807577 78.960 > 127 129 Se 0.17787318774466 0.41666666666667 0.00149724807577 78.960 > 127 130 Se 0.67787318774466 0.41666666666667 0.00149724807577 78.960 > 127 131 Se 0.17787318774466 0.75000000000000 0.00149724807577 78.960 > 127 132 Se 0.67787318774466 0.75000000000000 0.00149724807577 78.960 > 127 133 Se 0.17787318774466 0.08333333333333 0.33483058140910 78.960 > 127 134 Se 0.67787318774466 0.08333333333333 0.33483058140910 78.960 > 127 135 Se 0.17787318774466 0.41666666666667 0.33483058140910 78.960 > 127 136 Se 0.67787318774466 0.41666666666667 0.33483058140910 78.960 > 127 137 Se 0.17787318774466 0.75000000000000 0.33483058140910 78.960 > 127 138 Se 0.67787318774466 0.75000000000000 0.33483058140910 78.960 > 127 139 Se 0.17787318774466 0.08333333333333 0.66816391474243 78.960 > 127 140 Se 0.67787318774466 0.08333333333333 0.66816391474243 78.960 > 127 141 Se 0.17787318774466 0.41666666666667 0.66816391474243 78.960 > 127 142 Se 0.67787318774466 0.41666666666667 0.66816391474243 78.960 > 127 143 Se 0.17787318774466 0.75000000000000 0.66816391474243 78.960 > 127 144 Se 0.67787318774466 0.75000000000000 0.66816391474243 78.960 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 29.6717455 0.0000000 0.0000000 0.0000000 21.9309759 0.0000000 0.0000000 0.0000000 26.6325512 -------------------------- Born effective charges -------------------------- 1 Ge 3.3893836 0.0000000 0.0970554 0.0000000 3.7761251 0.0000000 -0.6507367 0.0000000 2.8202713 2 Ge 3.3893836 0.0000000 0.0970554 0.0000000 3.7761251 0.0000000 -0.6507367 0.0000000 2.8202713 3 Ge 3.3893836 0.0000000 -0.0970554 0.0000000 3.7761251 0.0000000 0.6507367 0.0000000 2.8202713 4 Ge 3.3893836 0.0000000 -0.0970554 0.0000000 3.7761251 0.0000000 0.6507367 0.0000000 2.8202713 5 Se -3.3893836 0.0000000 -1.0881749 0.0000000 -3.7761251 0.0000000 -0.5265708 0.0000000 -2.8202713 6 Se -3.3893836 0.0000000 -1.0881749 0.0000000 -3.7761251 0.0000000 -0.5265708 0.0000000 -2.8202713 7 Se -3.3893836 0.0000000 1.0881749 0.0000000 -3.7761251 0.0000000 0.5265708 0.0000000 -2.8202713 8 Se -3.3893836 0.0000000 1.0881749 0.0000000 -3.7761251 0.0000000 0.5265708 0.0000000 -2.8202713 ---------------------------------------------------------------------------- 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[ 73, 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 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:36:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:36:59]------------------------- 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 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.761541350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.871302190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.234356679999999 Atomic positions (fractional): 1 Ge 0.12078460085423 0.25000000000000 0.10314058007946 72.640 2 Ge 0.87921539914577 0.75000000000000 0.89685941992053 72.640 3 Ge 0.37921539914577 0.75000000000000 0.60314058007947 72.640 4 Ge 0.62078460085423 0.25000000000000 0.39685941992053 72.640 5 Se 0.85574637548932 0.25000000000000 0.49550825577270 78.960 6 Se 0.14425362451068 0.75000000000000 0.50449174422730 78.960 7 Se 0.64425362451068 0.75000000000000 0.99550825577270 78.960 8 Se 0.35574637548932 0.25000000000000 0.00449174422730 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.523082700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.613906570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.703070039999998 Atomic positions (fractional): 1 Ge 0.06039230042712 0.08333333333333 0.03438019335982 72.640 > 1 2 Ge 0.56039230042712 0.08333333333333 0.03438019335982 72.640 > 1 3 Ge 0.06039230042712 0.41666666666667 0.03438019335982 72.640 > 1 4 Ge 0.56039230042712 0.41666666666667 0.03438019335982 72.640 > 1 5 Ge 0.06039230042712 0.75000000000000 0.03438019335982 72.640 > 1 6 Ge 0.56039230042712 0.75000000000000 0.03438019335982 72.640 > 1 7 Ge 0.06039230042712 0.08333333333333 0.36771352669315 72.640 > 1 8 Ge 0.56039230042712 0.08333333333333 0.36771352669315 72.640 > 1 9 Ge 0.06039230042712 0.41666666666667 0.36771352669315 72.640 > 1 10 Ge 0.56039230042712 0.41666666666667 0.36771352669315 72.640 > 1 11 Ge 0.06039230042712 0.75000000000000 0.36771352669315 72.640 > 1 12 Ge 0.56039230042712 0.75000000000000 0.36771352669315 72.640 > 1 13 Ge 0.06039230042712 0.08333333333333 0.70104686002649 72.640 > 1 14 Ge 0.56039230042712 0.08333333333333 0.70104686002649 72.640 > 1 15 Ge 0.06039230042712 0.41666666666667 0.70104686002649 72.640 > 1 16 Ge 0.56039230042712 0.41666666666667 0.70104686002649 72.640 > 1 17 Ge 0.06039230042712 0.75000000000000 0.70104686002649 72.640 > 1 18 Ge 0.56039230042712 0.75000000000000 0.70104686002649 72.640 > 1 19 Ge 0.43960769957288 0.25000000000000 0.29895313997351 72.640 > 19 20 Ge 0.93960769957288 0.25000000000000 0.29895313997351 72.640 > 19 21 Ge 0.43960769957288 0.58333333333333 0.29895313997351 72.640 > 19 22 Ge 0.93960769957288 0.58333333333333 0.29895313997351 72.640 > 19 23 Ge 0.43960769957288 0.91666666666667 0.29895313997351 72.640 > 19 24 Ge 0.93960769957288 0.91666666666667 0.29895313997351 72.640 > 19 25 Ge 0.43960769957288 0.25000000000000 0.63228647330684 72.640 > 19 26 Ge 0.93960769957288 0.25000000000000 0.63228647330684 72.640 > 19 27 Ge 0.43960769957288 0.58333333333333 0.63228647330684 72.640 > 19 28 Ge 0.93960769957288 0.58333333333333 0.63228647330684 72.640 > 19 29 Ge 0.43960769957288 0.91666666666667 0.63228647330684 72.640 > 19 30 Ge 0.93960769957288 0.91666666666667 0.63228647330684 72.640 > 19 31 Ge 0.43960769957288 0.25000000000000 0.96561980664018 72.640 > 19 32 Ge 0.93960769957288 0.25000000000000 0.96561980664018 72.640 > 19 33 Ge 0.43960769957288 0.58333333333333 0.96561980664018 72.640 > 19 34 Ge 0.93960769957288 0.58333333333333 0.96561980664018 72.640 > 19 35 Ge 0.43960769957288 0.91666666666667 0.96561980664018 72.640 > 19 36 Ge 0.93960769957288 0.91666666666667 0.96561980664018 72.640 > 19 37 Ge 0.18960769957288 0.25000000000000 0.20104686002649 72.640 > 37 38 Ge 0.68960769957288 0.25000000000000 0.20104686002649 72.640 > 37 39 Ge 0.18960769957288 0.58333333333333 0.20104686002649 72.640 > 37 40 Ge 0.68960769957288 0.58333333333333 0.20104686002649 72.640 > 37 41 Ge 0.18960769957288 0.91666666666667 0.20104686002649 72.640 > 37 42 Ge 0.68960769957288 0.91666666666667 0.20104686002649 72.640 > 37 43 Ge 0.18960769957288 0.25000000000000 0.53438019335982 72.640 > 37 44 Ge 0.68960769957288 0.25000000000000 0.53438019335982 72.640 > 37 45 Ge 0.18960769957288 0.58333333333333 0.53438019335982 72.640 > 37 46 Ge 0.68960769957288 0.58333333333333 0.53438019335982 72.640 > 37 47 Ge 0.18960769957288 0.91666666666667 0.53438019335982 72.640 > 37 48 Ge 0.68960769957288 0.91666666666667 0.53438019335982 72.640 > 37 49 Ge 0.18960769957288 0.25000000000000 0.86771352669316 72.640 > 37 50 Ge 0.68960769957288 0.25000000000000 0.86771352669316 72.640 > 37 51 Ge 0.18960769957288 0.58333333333333 0.86771352669316 72.640 > 37 52 Ge 0.68960769957288 0.58333333333333 0.86771352669316 72.640 > 37 53 Ge 0.18960769957288 0.91666666666667 0.86771352669316 72.640 > 37 54 Ge 0.68960769957288 0.91666666666667 0.86771352669316 72.640 > 37 55 Ge 0.31039230042712 0.08333333333333 0.13228647330684 72.640 > 55 56 Ge 0.81039230042712 0.08333333333333 0.13228647330684 72.640 > 55 57 Ge 0.31039230042712 0.41666666666667 0.13228647330684 72.640 > 55 58 Ge 0.81039230042712 0.41666666666667 0.13228647330684 72.640 > 55 59 Ge 0.31039230042712 0.75000000000000 0.13228647330684 72.640 > 55 60 Ge 0.81039230042712 0.75000000000000 0.13228647330684 72.640 > 55 61 Ge 0.31039230042712 0.08333333333333 0.46561980664018 72.640 > 55 62 Ge 0.81039230042712 0.08333333333333 0.46561980664018 72.640 > 55 63 Ge 0.31039230042712 0.41666666666667 0.46561980664018 72.640 > 55 64 Ge 0.81039230042712 0.41666666666667 0.46561980664018 72.640 > 55 65 Ge 0.31039230042712 0.75000000000000 0.46561980664018 72.640 > 55 66 Ge 0.81039230042712 0.75000000000000 0.46561980664018 72.640 > 55 67 Ge 0.31039230042712 0.08333333333333 0.79895313997351 72.640 > 55 68 Ge 0.81039230042712 0.08333333333333 0.79895313997351 72.640 > 55 69 Ge 0.31039230042712 0.41666666666667 0.79895313997351 72.640 > 55 70 Ge 0.81039230042712 0.41666666666667 0.79895313997351 72.640 > 55 71 Ge 0.31039230042712 0.75000000000000 0.79895313997351 72.640 > 55 72 Ge 0.81039230042712 0.75000000000000 0.79895313997351 72.640 > 55 73 Se 0.42787318774466 0.08333333333333 0.16516941859090 78.960 > 73 74 Se 0.92787318774466 0.08333333333333 0.16516941859090 78.960 > 73 75 Se 0.42787318774466 0.41666666666667 0.16516941859090 78.960 > 73 76 Se 0.92787318774466 0.41666666666667 0.16516941859090 78.960 > 73 77 Se 0.42787318774466 0.75000000000000 0.16516941859090 78.960 > 73 78 Se 0.92787318774466 0.75000000000000 0.16516941859090 78.960 > 73 79 Se 0.42787318774466 0.08333333333333 0.49850275192423 78.960 > 73 80 Se 0.92787318774466 0.08333333333333 0.49850275192423 78.960 > 73 81 Se 0.42787318774466 0.41666666666667 0.49850275192423 78.960 > 73 82 Se 0.92787318774466 0.41666666666667 0.49850275192423 78.960 > 73 83 Se 0.42787318774466 0.75000000000000 0.49850275192423 78.960 > 73 84 Se 0.92787318774466 0.75000000000000 0.49850275192423 78.960 > 73 85 Se 0.42787318774466 0.08333333333333 0.83183608525757 78.960 > 73 86 Se 0.92787318774466 0.08333333333333 0.83183608525757 78.960 > 73 87 Se 0.42787318774466 0.41666666666667 0.83183608525757 78.960 > 73 88 Se 0.92787318774466 0.41666666666667 0.83183608525757 78.960 > 73 89 Se 0.42787318774466 0.75000000000000 0.83183608525757 78.960 > 73 90 Se 0.92787318774466 0.75000000000000 0.83183608525757 78.960 > 73 91 Se 0.07212681225534 0.25000000000000 0.16816391474243 78.960 > 91 92 Se 0.57212681225534 0.25000000000000 0.16816391474243 78.960 > 91 93 Se 0.07212681225534 0.58333333333333 0.16816391474243 78.960 > 91 94 Se 0.57212681225534 0.58333333333333 0.16816391474243 78.960 > 91 95 Se 0.07212681225534 0.91666666666667 0.16816391474243 78.960 > 91 96 Se 0.57212681225534 0.91666666666667 0.16816391474243 78.960 > 91 97 Se 0.07212681225534 0.25000000000000 0.50149724807577 78.960 > 91 98 Se 0.57212681225534 0.25000000000000 0.50149724807577 78.960 > 91 99 Se 0.07212681225534 0.58333333333333 0.50149724807577 78.960 > 91 100 Se 0.57212681225534 0.58333333333333 0.50149724807577 78.960 > 91 101 Se 0.07212681225534 0.91666666666667 0.50149724807577 78.960 > 91 102 Se 0.57212681225534 0.91666666666667 0.50149724807577 78.960 > 91 103 Se 0.07212681225534 0.25000000000000 0.83483058140910 78.960 > 91 104 Se 0.57212681225534 0.25000000000000 0.83483058140910 78.960 > 91 105 Se 0.07212681225534 0.58333333333333 0.83483058140910 78.960 > 91 106 Se 0.57212681225534 0.58333333333333 0.83483058140910 78.960 > 91 107 Se 0.07212681225534 0.91666666666667 0.83483058140910 78.960 > 91 108 Se 0.57212681225534 0.91666666666667 0.83483058140910 78.960 > 91 109 Se 0.32212681225534 0.25000000000000 0.33183608525757 78.960 > 109 110 Se 0.82212681225534 0.25000000000000 0.33183608525757 78.960 > 109 111 Se 0.32212681225534 0.58333333333333 0.33183608525757 78.960 > 109 112 Se 0.82212681225534 0.58333333333333 0.33183608525757 78.960 > 109 113 Se 0.32212681225534 0.91666666666667 0.33183608525757 78.960 > 109 114 Se 0.82212681225534 0.91666666666667 0.33183608525757 78.960 > 109 115 Se 0.32212681225534 0.25000000000000 0.66516941859090 78.960 > 109 116 Se 0.82212681225534 0.25000000000000 0.66516941859090 78.960 > 109 117 Se 0.32212681225534 0.58333333333333 0.66516941859090 78.960 > 109 118 Se 0.82212681225534 0.58333333333333 0.66516941859090 78.960 > 109 119 Se 0.32212681225534 0.91666666666667 0.66516941859090 78.960 > 109 120 Se 0.82212681225534 0.91666666666667 0.66516941859090 78.960 > 109 121 Se 0.32212681225534 0.25000000000000 0.99850275192423 78.960 > 109 122 Se 0.82212681225534 0.25000000000000 0.99850275192423 78.960 > 109 123 Se 0.32212681225534 0.58333333333333 0.99850275192423 78.960 > 109 124 Se 0.82212681225534 0.58333333333333 0.99850275192423 78.960 > 109 125 Se 0.32212681225534 0.91666666666667 0.99850275192423 78.960 > 109 126 Se 0.82212681225534 0.91666666666667 0.99850275192423 78.960 > 109 127 Se 0.17787318774466 0.08333333333333 0.00149724807577 78.960 > 127 128 Se 0.67787318774466 0.08333333333333 0.00149724807577 78.960 > 127 129 Se 0.17787318774466 0.41666666666667 0.00149724807577 78.960 > 127 130 Se 0.67787318774466 0.41666666666667 0.00149724807577 78.960 > 127 131 Se 0.17787318774466 0.75000000000000 0.00149724807577 78.960 > 127 132 Se 0.67787318774466 0.75000000000000 0.00149724807577 78.960 > 127 133 Se 0.17787318774466 0.08333333333333 0.33483058140910 78.960 > 127 134 Se 0.67787318774466 0.08333333333333 0.33483058140910 78.960 > 127 135 Se 0.17787318774466 0.41666666666667 0.33483058140910 78.960 > 127 136 Se 0.67787318774466 0.41666666666667 0.33483058140910 78.960 > 127 137 Se 0.17787318774466 0.75000000000000 0.33483058140910 78.960 > 127 138 Se 0.67787318774466 0.75000000000000 0.33483058140910 78.960 > 127 139 Se 0.17787318774466 0.08333333333333 0.66816391474243 78.960 > 127 140 Se 0.67787318774466 0.08333333333333 0.66816391474243 78.960 > 127 141 Se 0.17787318774466 0.41666666666667 0.66816391474243 78.960 > 127 142 Se 0.67787318774466 0.41666666666667 0.66816391474243 78.960 > 127 143 Se 0.17787318774466 0.75000000000000 0.66816391474243 78.960 > 127 144 Se 0.67787318774466 0.75000000000000 0.66816391474243 78.960 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 29.6717455 0.0000000 0.0000000 0.0000000 21.9309759 0.0000000 0.0000000 0.0000000 26.6325512 -------------------------- Born effective charges -------------------------- 1 Ge 3.3893836 0.0000000 0.0970554 0.0000000 3.7761251 0.0000000 -0.6507367 0.0000000 2.8202713 2 Ge 3.3893836 0.0000000 0.0970554 0.0000000 3.7761251 0.0000000 -0.6507367 0.0000000 2.8202713 3 Ge 3.3893836 0.0000000 -0.0970554 0.0000000 3.7761251 0.0000000 0.6507367 0.0000000 2.8202713 4 Ge 3.3893836 0.0000000 -0.0970554 0.0000000 3.7761251 0.0000000 0.6507367 0.0000000 2.8202713 5 Se -3.3893836 0.0000000 -1.0881749 0.0000000 -3.7761251 0.0000000 -0.5265708 0.0000000 -2.8202713 6 Se -3.3893836 0.0000000 -1.0881749 0.0000000 -3.7761251 0.0000000 -0.5265708 0.0000000 -2.8202713 7 Se -3.3893836 0.0000000 1.0881749 0.0000000 -3.7761251 0.0000000 0.5265708 0.0000000 -2.8202713 8 Se -3.3893836 0.0000000 1.0881749 0.0000000 -3.7761251 0.0000000 0.5265708 0.0000000 -2.8202713 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 13 12 ] 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: 0.74, Number of G-points: 301, Lambda: 0.39 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/147) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.981 ( 0.000 0.000 0.000) 0.000 1.160 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.818 ( 0.000 0.000 0.000) 0.000 4.056 ( 0.000 0.000 0.000) 0.000 4.194 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 4.829 ( 0.000 0.000 0.000) 0.000 5.025 ( 0.000 0.000 0.000) 0.000 5.091 ( 0.000 0.000 0.000) 0.000 5.194 ( 0.000 0.000 0.000) 0.000 5.341 ( 0.000 0.000 0.000) 0.000 5.447 ( 0.000 0.000 0.000) 0.000 5.609 ( 0.000 0.000 0.000) 0.000 5.680 ( 0.000 0.000 0.000) 0.000 6.426 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/147) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( 16.452 0.000 0.000) 16.452 0.379 ( 19.382 0.000 0.000) 19.382 0.537 ( 29.153 0.000 0.000) 29.153 0.937 ( -4.680 0.000 0.000) 4.680 1.111 ( -5.136 0.000 0.000) 5.136 1.848 ( -11.911 0.000 0.000) 11.911 2.045 ( 1.157 0.000 0.000) 1.157 2.048 ( 4.553 0.000 0.000) 4.553 2.064 ( 0.609 0.000 0.000) 0.609 2.151 ( 1.769 0.000 0.000) 1.769 2.413 ( 5.918 0.000 0.000) 5.918 2.786 ( -3.425 0.000 0.000) 3.425 4.074 ( 1.882 0.000 0.000) 1.882 4.187 ( -0.820 0.000 0.000) 0.820 4.662 ( 1.726 0.000 0.000) 1.726 4.811 ( -1.880 0.000 0.000) 1.880 5.094 ( 0.341 0.000 0.000) 0.341 5.175 ( -1.756 0.000 0.000) 1.756 5.311 ( -1.828 0.000 0.000) 1.828 5.406 ( -2.890 0.000 0.000) 2.890 5.548 ( 4.308 0.000 0.000) 4.308 5.639 ( 1.943 0.000 0.000) 1.943 6.218 ( 6.547 0.000 0.000) 6.547 6.448 ( 1.734 0.000 0.000) 1.734 ======================= Grid point 2 (3/147) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 13.277 0.000 0.000) 13.277 0.705 ( 15.449 0.000 0.000) 15.449 0.808 ( -9.127 0.000 0.000) 9.127 0.933 ( -5.759 0.000 0.000) 5.759 1.104 ( 22.741 0.000 0.000) 22.741 1.544 ( -20.740 0.000 0.000) 20.740 2.066 ( 0.899 0.000 0.000) 0.899 2.073 ( 0.170 0.000 0.000) 0.170 2.131 ( 3.532 0.000 0.000) 3.532 2.167 ( -0.349 0.000 0.000) 0.349 2.551 ( 8.159 0.000 0.000) 8.159 2.692 ( -6.615 0.000 0.000) 6.615 4.118 ( 2.568 0.000 0.000) 2.568 4.161 ( -1.921 0.000 0.000) 1.921 4.707 ( 2.940 0.000 0.000) 2.940 4.764 ( -3.026 0.000 0.000) 3.026 5.108 ( 1.247 0.000 0.000) 1.247 5.139 ( -1.988 0.000 0.000) 1.988 5.305 ( 1.290 0.000 0.000) 1.290 5.349 ( -3.049 0.000 0.000) 3.049 5.617 ( 2.895 0.000 0.000) 2.895 5.652 ( -0.698 0.000 0.000) 0.698 6.360 ( 7.457 0.000 0.000) 7.457 6.453 ( -2.061 0.000 0.000) 2.061 ======================= Grid point 5 (4/147) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.247 ( 0.000 15.432 0.000) 15.432 0.375 ( 0.000 20.594 0.000) 20.594 0.760 ( 0.000 37.667 0.000) 37.667 1.191 ( 0.000 18.902 0.000) 18.902 1.227 ( 0.000 6.598 0.000) 6.598 1.726 ( 0.000 -10.400 0.000) 10.400 2.008 ( 0.000 1.022 0.000) 1.022 2.086 ( 0.000 -2.492 0.000) 2.492 2.197 ( 0.000 11.442 0.000) 11.442 2.303 ( 0.000 3.365 0.000) 3.365 2.366 ( 0.000 19.424 0.000) 19.424 2.787 ( 0.000 -2.773 0.000) 2.773 4.391 ( 0.000 18.004 0.000) 18.004 4.692 ( 0.000 4.243 0.000) 4.243 4.810 ( 0.000 -1.202 0.000) 1.202 5.085 ( 0.000 -0.609 0.000) 0.609 5.099 ( 0.000 6.382 0.000) 6.382 5.178 ( 0.000 -1.668 0.000) 1.668 5.348 ( 0.000 0.800 0.000) 0.800 5.437 ( 0.000 -0.939 0.000) 0.939 5.580 ( 0.000 -2.886 0.000) 2.886 5.646 ( 0.000 -3.265 0.000) 3.265 5.847 ( 0.000 4.141 0.000) 4.141 6.407 ( 0.000 -1.710 0.000) 1.710 ======================= Grid point 6 (5/147) ======================= q-point: ( 0.20 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 11.988 13.234 0.000) 17.856 0.519 ( 20.766 7.198 0.000) 21.978 0.844 ( 8.882 30.686 0.000) 31.945 1.106 ( -8.146 4.918 0.000) 9.516 1.153 ( -3.940 19.079 0.000) 19.482 1.668 ( -6.765 -9.100 0.000) 11.339 2.002 ( 2.118 -0.658 0.000) 2.217 2.083 ( -0.139 -2.034 0.000) 2.039 2.224 ( 1.574 14.145 0.000) 14.232 2.351 ( -1.597 18.382 0.000) 18.451 2.399 ( 7.413 -0.109 0.000) 7.414 2.758 ( -3.160 -2.512 0.000) 4.037 4.394 ( 0.248 18.775 0.000) 18.777 4.600 ( -17.888 24.279 0.000) 30.157 4.702 ( 1.189 3.720 0.000) 3.905 4.848 ( -4.065 6.150 0.000) 7.372 5.090 ( 0.648 -0.364 0.000) 0.744 5.200 ( -1.734 1.958 0.000) 2.615 5.322 ( -1.563 1.194 0.000) 1.967 5.409 ( -3.020 0.373 0.000) 3.043 5.534 ( 1.890 -1.203 0.000) 2.240 5.605 ( 1.629 -3.305 0.000) 3.685 6.121 ( 12.086 -6.132 0.000) 13.553 6.426 ( 1.369 -2.037 0.000) 2.455 ======================= Grid point 7 (6/147) ======================= q-point: ( 0.40 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 11.280 5.888 0.000) 12.724 0.827 ( 8.478 13.034 0.000) 15.549 0.973 ( -4.143 4.012 0.000) 5.767 1.050 ( -6.894 19.354 0.000) 20.545 1.115 ( 18.918 10.067 0.000) 21.430 1.459 ( -15.756 -3.938 0.000) 16.241 2.058 ( 2.546 -2.426 0.000) 3.517 2.082 ( -0.301 -1.951 0.000) 1.974 2.261 ( 2.529 14.862 0.000) 15.076 2.311 ( -2.572 16.086 0.000) 16.290 2.540 ( 7.615 -0.767 0.000) 7.653 2.671 ( -6.081 -1.774 0.000) 6.335 4.398 ( 0.268 20.521 0.000) 20.523 4.423 ( -3.519 23.541 0.000) 23.803 4.737 ( 2.517 2.954 0.000) 3.881 4.790 ( -3.009 2.991 0.000) 4.242 5.113 ( 1.846 0.425 0.000) 1.894 5.156 ( -2.592 1.483 0.000) 2.986 5.317 ( 1.097 1.314 0.000) 1.712 5.355 ( -2.672 0.793 0.000) 2.787 5.585 ( 2.484 -3.124 0.000) 3.991 5.615 ( -0.656 -3.526 0.000) 3.587 6.314 ( 8.688 -3.937 0.000) 9.539 6.422 ( -2.658 -2.848 0.000) 3.896 ======================= Grid point 10 (7/147) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 0.000 19.110 0.000) 19.110 0.818 ( 0.000 23.550 0.000) 23.550 1.393 ( 0.000 12.880 0.000) 12.880 1.499 ( 0.000 32.855 0.000) 32.855 1.599 ( 0.000 -2.309 0.000) 2.309 1.639 ( 0.000 24.394 0.000) 24.394 2.044 ( 0.000 2.786 0.000) 2.786 2.071 ( 0.000 1.734 0.000) 1.734 2.300 ( 0.000 2.780 0.000) 2.780 2.580 ( 0.000 19.498 0.000) 19.498 2.700 ( 0.000 2.052 0.000) 2.052 2.788 ( 0.000 15.165 0.000) 15.165 4.788 ( 0.000 4.751 0.000) 4.751 4.794 ( 0.000 -0.505 0.000) 0.505 4.809 ( 0.000 21.227 0.000) 21.227 5.071 ( 0.000 -0.452 0.000) 0.452 5.128 ( 0.000 -3.325 0.000) 3.325 5.242 ( 0.000 7.243 0.000) 7.243 5.385 ( 0.000 3.461 0.000) 3.461 5.416 ( 0.000 -0.987 0.000) 0.987 5.499 ( 0.000 -4.952 0.000) 4.952 5.568 ( 0.000 -3.820 0.000) 3.820 5.951 ( 0.000 5.726 0.000) 5.726 6.366 ( 0.000 -2.250 0.000) 2.250 ======================= Grid point 11 (8/147) ======================= q-point: ( 0.20 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 13.126 14.415 0.000) 19.496 0.867 ( 4.735 21.158 0.000) 21.682 1.269 ( -10.416 13.363 0.000) 16.943 1.499 ( -8.164 4.845 0.000) 9.493 1.522 ( 2.333 32.018 0.000) 32.103 1.665 ( 0.145 18.112 0.000) 18.112 2.033 ( 0.549 3.615 0.000) 3.656 2.074 ( 0.370 2.116 0.000) 2.148 2.391 ( 7.095 1.587 0.000) 7.270 2.593 ( 1.423 19.533 0.000) 19.584 2.678 ( -2.353 2.406 0.000) 3.365 2.766 ( -2.387 15.204 0.000) 15.390 4.766 ( -2.322 1.394 0.000) 2.708 4.780 ( -0.952 5.935 0.000) 6.011 4.828 ( 1.967 19.194 0.000) 19.295 5.047 ( -5.932 5.616 0.000) 8.169 5.084 ( 1.615 0.502 0.000) 1.691 5.254 ( -0.867 4.720 0.000) 4.799 5.364 ( -1.193 3.212 0.000) 3.426 5.418 ( -0.343 0.192 0.000) 0.393 5.509 ( -2.824 -0.986 0.000) 2.991 5.518 ( 1.135 -4.961 0.000) 5.089 6.059 ( 9.402 0.187 0.000) 9.404 6.377 ( 0.565 -2.686 0.000) 2.744 ======================= Grid point 12 (9/147) ======================= q-point: ( 0.40 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 6.211 16.739 0.000) 17.854 1.024 ( 16.507 7.641 0.000) 18.190 1.097 ( -7.571 13.989 0.000) 15.907 1.304 ( -12.947 4.591 0.000) 13.737 1.576 ( 3.318 27.758 0.000) 27.956 1.636 ( -2.819 22.254 0.000) 22.431 2.062 ( 1.717 3.280 0.000) 3.703 2.079 ( -0.107 2.754 0.000) 2.756 2.517 ( 6.170 1.215 0.000) 6.288 2.615 ( -4.350 2.228 0.000) 4.888 2.635 ( 3.128 18.791 0.000) 19.049 2.704 ( -3.966 16.431 0.000) 16.903 4.739 ( -0.181 5.192 0.000) 5.195 4.755 ( -1.495 6.777 0.000) 6.940 4.877 ( 3.288 15.163 0.000) 15.516 4.949 ( -4.501 11.405 0.000) 12.261 5.133 ( 3.466 3.022 0.000) 4.598 5.204 ( -3.833 4.865 0.000) 6.194 5.361 ( 0.883 3.036 0.000) 3.162 5.390 ( -1.976 2.706 0.000) 3.350 5.507 ( 1.234 -4.178 0.000) 4.357 5.525 ( -0.452 -5.003 0.000) 5.023 6.239 ( 8.850 -2.870 0.000) 9.303 6.357 ( -3.439 -3.334 0.000) 4.790 ======================= Grid point 15 (10/147) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 0.000 18.118 0.000) 18.118 1.279 ( 0.000 21.958 0.000) 21.958 1.624 ( 0.000 4.293 0.000) 4.293 1.625 ( 0.000 10.956 0.000) 10.956 2.062 ( 0.000 13.135 0.000) 13.135 2.074 ( 0.000 14.797 0.000) 14.797 2.203 ( 0.000 15.709 0.000) 15.709 2.203 ( 0.000 22.207 0.000) 22.207 2.381 ( 0.000 5.676 0.000) 5.676 2.681 ( 0.000 -0.205 0.000) 0.205 2.966 ( 0.000 18.119 0.000) 18.119 3.156 ( 0.000 17.648 0.000) 17.648 4.779 ( 0.000 -1.194 0.000) 1.194 4.857 ( 0.000 1.950 0.000) 1.950 5.018 ( 0.000 -0.243 0.000) 0.243 5.049 ( 0.000 -4.431 0.000) 4.431 5.195 ( 0.000 11.692 0.000) 11.692 5.354 ( 0.000 3.405 0.000) 3.405 5.401 ( 0.000 -4.426 0.000) 4.426 5.403 ( 0.000 -0.186 0.000) 0.186 5.519 ( 0.000 10.655 0.000) 10.655 5.536 ( 0.000 1.420 0.000) 1.420 6.053 ( 0.000 4.105 0.000) 4.105 6.322 ( 0.000 -2.186 0.000) 2.186 ======================= Grid point 16 (11/147) ======================= q-point: ( 0.20 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 7.434 16.261 0.000) 17.879 1.297 ( 1.740 20.906 0.000) 20.978 1.541 ( -7.248 13.154 0.000) 15.019 1.570 ( -5.653 5.460 0.000) 7.859 2.050 ( -0.789 14.106 0.000) 14.128 2.066 ( -0.744 14.529 0.000) 14.549 2.218 ( 1.412 21.206 0.000) 21.253 2.219 ( 1.460 15.613 0.000) 15.681 2.447 ( 5.592 4.482 0.000) 7.166 2.668 ( -1.423 0.290 0.000) 1.453 2.980 ( 1.426 18.129 0.000) 18.185 3.134 ( -2.294 17.698 0.000) 17.846 4.770 ( -0.450 -0.682 0.000) 0.817 4.843 ( -1.377 1.669 0.000) 2.164 5.017 ( -0.106 0.116 0.000) 0.157 5.047 ( -0.412 -3.032 0.000) 3.059 5.233 ( 3.639 10.653 0.000) 11.258 5.352 ( -0.210 2.598 0.000) 2.607 5.402 ( 0.278 -2.298 0.000) 2.314 5.416 ( 1.215 0.753 0.000) 1.429 5.508 ( -1.112 8.574 0.000) 8.645 5.524 ( -1.351 2.935 0.000) 3.231 6.100 ( 4.849 2.829 0.000) 5.614 6.326 ( 0.015 -2.350 0.000) 2.350 ======================= Grid point 17 (12/147) ======================= q-point: ( 0.40 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 10.301 11.953 0.000) 15.780 1.334 ( 1.594 17.337 0.000) 17.410 1.420 ( -4.823 16.521 0.000) 17.211 1.431 ( -8.277 9.577 0.000) 12.658 2.042 ( 0.044 14.883 0.000) 14.883 2.051 ( -0.765 14.651 0.000) 14.671 2.243 ( 0.941 18.143 0.000) 18.168 2.244 ( 0.858 16.279 0.000) 16.302 2.550 ( 5.002 3.116 0.000) 5.894 2.626 ( -3.150 1.591 0.000) 3.529 3.018 ( 2.714 18.070 0.000) 18.273 3.078 ( -3.469 17.870 0.000) 18.203 4.778 ( 1.315 0.236 0.000) 1.336 4.811 ( -1.985 1.002 0.000) 2.223 5.019 ( 0.415 0.249 0.000) 0.484 5.033 ( -0.975 -0.831 0.000) 1.281 5.304 ( 3.203 7.106 0.000) 7.794 5.342 ( -1.072 3.229 0.000) 3.402 5.420 ( 1.868 2.208 0.000) 2.892 5.440 ( 0.885 2.356 0.000) 2.516 5.484 ( -1.299 5.058 0.000) 5.223 5.487 ( -2.218 4.831 0.000) 5.316 6.212 ( 6.242 -0.157 0.000) 6.244 6.302 ( -3.056 -2.086 0.000) 3.700 ======================= Grid point 20 (13/147) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 0.000 14.706 0.000) 14.706 1.657 ( 0.000 15.372 0.000) 15.372 1.741 ( 0.000 6.786 0.000) 6.786 1.796 ( 0.000 5.712 0.000) 5.712 2.253 ( 0.000 10.916 0.000) 10.916 2.299 ( 0.000 11.914 0.000) 11.914 2.526 ( 0.000 8.714 0.000) 8.714 2.582 ( 0.000 18.230 0.000) 18.230 2.700 ( 0.000 22.093 0.000) 22.093 2.709 ( 0.000 2.992 0.000) 2.992 3.253 ( 0.000 9.688 0.000) 9.688 3.436 ( 0.000 9.253 0.000) 9.253 4.759 ( 0.000 -0.119 0.000) 0.119 4.882 ( 0.000 1.427 0.000) 1.427 4.964 ( 0.000 -3.749 0.000) 3.749 5.001 ( 0.000 -0.932 0.000) 0.932 5.343 ( 0.000 -1.007 0.000) 1.007 5.374 ( 0.000 7.699 0.000) 7.699 5.410 ( 0.000 3.401 0.000) 3.401 5.410 ( 0.000 0.857 0.000) 0.857 5.595 ( 0.000 3.235 0.000) 3.235 5.747 ( 0.000 9.966 0.000) 9.966 6.098 ( 0.000 0.077 0.000) 0.077 6.271 ( 0.000 -3.224 0.000) 3.224 ======================= Grid point 21 (14/147) ======================= q-point: ( 0.20 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 4.903 13.879 0.000) 14.720 1.649 ( -1.293 13.258 0.000) 13.321 1.717 ( -2.189 9.156 0.000) 9.414 1.755 ( -3.464 7.798 0.000) 8.533 2.261 ( 0.735 11.360 0.000) 11.384 2.295 ( -0.397 12.017 0.000) 12.024 2.563 ( 3.112 7.920 0.000) 8.509 2.591 ( 0.888 17.526 0.000) 17.548 2.692 ( -0.584 20.924 0.000) 20.932 2.708 ( -0.125 3.969 0.000) 3.971 3.268 ( 1.473 9.728 0.000) 9.839 3.416 ( -2.128 9.382 0.000) 9.620 4.758 ( 0.317 0.277 0.000) 0.421 4.865 ( -1.688 1.374 0.000) 2.177 4.979 ( 1.201 -3.249 0.000) 3.464 5.003 ( 0.132 -0.886 0.000) 0.896 5.323 ( -0.611 0.514 0.000) 0.798 5.369 ( -1.718 0.810 0.000) 1.899 5.428 ( 3.953 5.505 0.000) 6.777 5.465 ( 3.095 3.616 0.000) 4.759 5.595 ( 0.061 3.152 0.000) 3.153 5.716 ( -2.985 9.259 0.000) 9.728 6.134 ( 3.526 -0.012 0.000) 3.526 6.276 ( 0.204 -2.997 0.000) 3.004 ======================= Grid point 22 (15/147) ======================= q-point: ( 0.40 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 6.754 11.868 0.000) 13.655 1.585 ( -5.516 10.046 0.000) 11.460 1.691 ( -0.342 12.847 0.000) 12.851 1.702 ( -1.749 11.074 0.000) 11.212 2.275 ( 0.717 12.004 0.000) 12.026 2.286 ( -0.531 12.192 0.000) 12.203 2.607 ( 1.115 10.242 0.000) 10.302 2.608 ( 0.687 15.180 0.000) 15.196 2.690 ( 0.530 15.135 0.000) 15.144 2.703 ( -0.541 7.540 0.000) 7.559 3.306 ( 2.666 9.790 0.000) 10.146 3.363 ( -3.252 9.653 0.000) 10.187 4.780 ( 1.997 0.856 0.000) 2.173 4.824 ( -2.504 1.194 0.000) 2.774 4.997 ( 0.621 -2.034 0.000) 2.127 5.003 ( -0.122 -1.098 0.000) 1.104 5.326 ( 0.729 -0.087 0.000) 0.734 5.344 ( -1.130 -0.013 0.000) 1.130 5.496 ( 2.795 4.755 0.000) 5.516 5.512 ( 1.346 4.483 0.000) 4.680 5.603 ( 1.199 4.532 0.000) 4.688 5.651 ( -3.560 7.443 0.000) 8.251 6.209 ( 3.932 -0.911 0.000) 4.036 6.264 ( -1.803 -2.228 0.000) 2.866 ======================= Grid point 25 (16/147) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 0.000 10.663 0.000) 10.663 1.855 ( 0.000 0.545 0.000) 0.545 1.870 ( 0.000 5.742 0.000) 5.742 1.881 ( 0.000 7.434 0.000) 7.434 2.502 ( 0.000 13.434 0.000) 13.434 2.564 ( 0.000 13.852 0.000) 13.852 2.710 ( 0.000 9.050 0.000) 9.050 2.786 ( 0.000 4.231 0.000) 4.231 2.885 ( 0.000 12.281 0.000) 12.281 3.034 ( 0.000 11.261 0.000) 11.261 3.328 ( 0.000 -1.837 0.000) 1.837 3.490 ( 0.000 -3.701 0.000) 3.701 4.794 ( 0.000 3.481 0.000) 3.481 4.912 ( 0.000 -1.374 0.000) 1.374 4.934 ( 0.000 3.354 0.000) 3.354 4.988 ( 0.000 -0.346 0.000) 0.346 5.375 ( 0.000 4.593 0.000) 4.593 5.438 ( 0.000 1.990 0.000) 1.990 5.498 ( 0.000 4.752 0.000) 4.752 5.529 ( 0.000 7.642 0.000) 7.642 5.645 ( 0.000 2.258 0.000) 2.258 5.875 ( 0.000 3.081 0.000) 3.081 6.051 ( 0.000 -4.788 0.000) 4.788 6.184 ( 0.000 -5.689 0.000) 5.689 ======================= Grid point 26 (17/147) ======================= q-point: ( 0.20 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 3.654 10.163 0.000) 10.800 1.833 ( -2.959 6.868 0.000) 7.478 1.849 ( -0.365 1.911 0.000) 1.945 1.890 ( -0.131 6.471 0.000) 6.472 2.516 ( 1.261 13.638 0.000) 13.696 2.562 ( -0.165 14.063 0.000) 14.064 2.730 ( 1.772 8.316 0.000) 8.503 2.785 ( -0.210 4.903 0.000) 4.908 2.898 ( 1.384 11.580 0.000) 11.662 3.015 ( -1.877 11.093 0.000) 11.250 3.342 ( 1.480 -1.904 0.000) 2.412 3.474 ( -1.731 -3.451 0.000) 3.861 4.801 ( 0.916 3.794 0.000) 3.903 4.918 ( -1.637 3.525 0.000) 3.886 4.932 ( 1.770 -1.389 0.000) 2.250 4.989 ( 0.035 -0.453 0.000) 0.455 5.365 ( -0.691 4.554 0.000) 4.607 5.403 ( -2.193 2.580 0.000) 3.386 5.554 ( 4.362 4.228 0.000) 6.075 5.557 ( 2.544 6.708 0.000) 7.174 5.638 ( -0.533 2.224 0.000) 2.287 5.834 ( -4.059 2.911 0.000) 4.995 6.087 ( 3.368 -4.809 0.000) 5.871 6.194 ( 0.667 -5.526 0.000) 5.566 ======================= Grid point 27 (18/147) ======================= q-point: ( 0.40 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 4.980 9.045 0.000) 10.325 1.765 ( -4.332 7.843 0.000) 8.960 1.852 ( 0.837 4.215 0.000) 4.298 1.875 ( -1.313 5.723 0.000) 5.871 2.541 ( 1.207 14.106 0.000) 14.158 2.556 ( -0.516 14.325 0.000) 14.334 2.761 ( 1.318 7.061 0.000) 7.183 2.778 ( -0.582 5.999 0.000) 6.027 2.932 ( 2.165 10.739 0.000) 10.955 2.974 ( -2.290 10.737 0.000) 10.979 3.380 ( 2.470 -2.215 0.000) 3.318 3.430 ( -2.764 -2.828 0.000) 3.954 4.832 ( 2.292 4.062 0.000) 4.664 4.878 ( -2.512 3.882 0.000) 4.624 4.965 ( 1.520 -1.130 0.000) 1.894 4.984 ( -0.606 -0.727 0.000) 0.946 5.359 ( 0.199 3.842 0.000) 3.847 5.372 ( -1.129 3.003 0.000) 3.208 5.603 ( 1.984 5.160 0.000) 5.528 5.626 ( -0.385 5.415 0.000) 5.429 5.644 ( 4.795 1.366 0.000) 4.986 5.742 ( -5.391 2.781 0.000) 6.066 6.153 ( 3.183 -5.019 0.000) 5.943 6.193 ( -1.055 -5.305 0.000) 5.409 ======================= Grid point 30 (19/147) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 0.000 6.794 0.000) 6.794 1.828 ( 0.000 -3.182 0.000) 3.182 1.956 ( 0.000 2.658 0.000) 2.658 1.968 ( 0.000 1.657 0.000) 1.657 2.751 ( 0.000 10.348 0.000) 10.348 2.794 ( 0.000 7.703 0.000) 7.703 2.841 ( 0.000 2.344 0.000) 2.344 2.850 ( 0.000 1.250 0.000) 1.250 3.101 ( 0.000 10.791 0.000) 10.791 3.162 ( 0.000 2.886 0.000) 2.886 3.233 ( 0.000 -5.538 0.000) 5.538 3.329 ( 0.000 -11.155 0.000) 11.155 4.866 ( 0.000 2.921 0.000) 2.921 4.898 ( 0.000 -0.608 0.000) 0.608 4.980 ( 0.000 1.000 0.000) 1.000 4.986 ( 0.000 0.053 0.000) 0.053 5.488 ( 0.000 2.895 0.000) 2.895 5.517 ( 0.000 8.398 0.000) 8.398 5.537 ( 0.000 -1.234 0.000) 1.234 5.625 ( 0.000 -0.208 0.000) 0.208 5.743 ( 0.000 7.962 0.000) 7.962 5.916 ( 0.000 -8.413 0.000) 8.413 5.920 ( 0.000 3.850 0.000) 3.850 6.048 ( 0.000 -7.593 0.000) 7.593 ======================= Grid point 31 (20/147) ======================= q-point: ( 0.20 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 2.723 6.289 0.000) 6.853 1.842 ( 1.551 -2.404 0.000) 2.861 1.936 ( -1.931 3.391 0.000) 3.902 1.962 ( -0.960 0.981 0.000) 1.372 2.766 ( 1.440 10.242 0.000) 10.343 2.799 ( 0.483 8.072 0.000) 8.086 2.852 ( 0.973 2.315 0.000) 2.511 2.856 ( 0.616 1.476 0.000) 1.599 3.100 ( -0.043 10.043 0.000) 10.043 3.148 ( -1.294 3.706 0.000) 3.925 3.241 ( 0.733 -6.378 0.000) 6.420 3.318 ( -1.153 -10.844 0.000) 10.905 4.877 ( 1.232 3.108 0.000) 3.344 4.914 ( 1.521 -0.880 0.000) 1.757 4.971 ( -0.978 1.415 0.000) 1.720 4.983 ( -0.325 -0.225 0.000) 0.395 5.471 ( -1.078 4.148 0.000) 4.286 5.502 ( -1.326 8.270 0.000) 8.376 5.551 ( 1.111 -3.279 0.000) 3.462 5.625 ( -0.226 -2.031 0.000) 2.044 5.764 ( 2.142 9.151 0.000) 9.398 5.899 ( -1.921 5.951 0.000) 6.253 5.949 ( 3.099 -8.699 0.000) 9.235 6.055 ( 0.351 -8.217 0.000) 8.225 ======================= Grid point 32 (21/147) ======================= q-point: ( 0.40 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 3.825 5.257 0.000) 6.501 1.882 ( 2.587 -0.957 0.000) 2.759 1.887 ( -3.274 4.304 0.000) 5.408 1.930 ( -2.343 0.135 0.000) 2.347 2.794 ( 1.285 9.829 0.000) 9.913 2.806 ( 0.016 8.972 0.000) 8.972 2.867 ( 0.413 2.157 0.000) 2.196 2.867 ( 0.428 2.228 0.000) 2.269 3.104 ( 0.574 7.950 0.000) 7.970 3.122 ( -1.338 5.535 0.000) 5.695 3.260 ( 1.346 -8.157 0.000) 8.267 3.289 ( -1.720 -9.834 0.000) 9.984 4.909 ( 1.994 3.003 0.000) 3.605 4.945 ( -1.751 2.284 0.000) 2.878 4.946 ( 1.687 -1.045 0.000) 1.984 4.972 ( -0.993 -0.732 0.000) 1.233 5.462 ( 0.233 5.800 0.000) 5.805 5.477 ( -1.224 7.362 0.000) 7.463 5.577 ( 1.708 -5.010 0.000) 5.293 5.609 ( -1.502 -4.677 0.000) 4.912 5.812 ( 2.718 10.133 0.000) 10.491 5.859 ( -2.347 9.159 0.000) 9.454 6.009 ( 2.961 -9.091 0.000) 9.561 6.049 ( -1.185 -8.980 0.000) 9.058 ======================= Grid point 65 (22/147) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 0.000 0.000 18.509) 18.509 0.529 ( 0.000 0.000 25.940) 25.940 0.610 ( 0.000 0.000 29.958) 29.958 1.082 ( 0.000 0.000 9.493) 9.493 1.253 ( 0.000 0.000 8.732) 8.732 1.812 ( 0.000 0.000 -11.059) 11.059 2.018 ( 0.000 0.000 1.141) 1.141 2.029 ( 0.000 0.000 -0.072) 0.072 2.070 ( 0.000 0.000 0.958) 0.958 2.156 ( 0.000 0.000 -1.532) 1.532 2.462 ( 0.000 0.000 12.957) 12.957 2.835 ( 0.000 0.000 1.625) 1.625 4.133 ( 0.000 0.000 7.566) 7.566 4.272 ( 0.000 0.000 7.682) 7.682 4.658 ( 0.000 0.000 1.334) 1.334 4.834 ( 0.000 0.000 0.577) 0.577 5.025 ( 0.000 0.000 -0.042) 0.042 5.203 ( 0.000 0.000 -0.557) 0.557 5.337 ( 0.000 0.000 2.728) 2.728 5.523 ( 0.000 0.000 -5.627) 5.627 5.526 ( 0.000 0.000 6.536) 6.536 5.759 ( 0.000 0.000 5.322) 5.322 5.894 ( 0.000 0.000 6.226) 6.226 6.448 ( 0.000 0.000 2.059) 2.059 ======================= Grid point 66 (23/147) ======================= q-point: ( 0.20 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 12.037 0.000 12.685) 17.487 0.611 ( 7.824 0.000 21.695) 23.063 0.842 ( 18.898 0.000 21.613) 28.710 1.044 ( -3.996 0.000 10.010) 10.778 1.166 ( -7.282 0.000 6.099) 9.498 1.763 ( -6.155 0.000 -6.364) 8.853 2.015 ( 2.504 0.000 -0.725) 2.607 2.043 ( 1.300 0.000 0.003) 1.300 2.076 ( 0.447 0.000 0.856) 0.966 2.159 ( 0.430 0.000 -0.682) 0.806 2.518 ( 3.984 0.000 9.514) 10.315 2.806 ( -3.206 0.000 1.876) 3.715 4.151 ( 1.826 0.000 7.504) 7.723 4.264 ( -0.921 0.000 7.576) 7.632 4.675 ( 1.718 0.000 1.342) 2.180 4.818 ( -1.746 0.000 0.708) 1.884 5.067 ( 2.588 0.000 -0.599) 2.656 5.231 ( -1.004 0.000 0.944) 1.378 5.353 ( 1.786 0.000 4.532) 4.871 5.461 ( -2.744 0.000 2.025) 3.411 5.590 ( 1.929 0.000 2.060) 2.822 5.633 ( -1.997 0.000 4.761) 5.163 6.122 ( 12.790 0.000 -2.965) 13.129 6.467 ( 1.122 0.000 1.428) 1.816 ======================= Grid point 67 (24/147) ======================= q-point: ( 0.40 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 15.344 0.000 5.132) 16.179 0.779 ( 9.368 0.000 15.599) 18.195 0.938 ( -7.351 0.000 11.820) 13.919 0.989 ( -10.982 0.000 4.578) 11.898 1.226 ( 20.150 0.000 11.338) 23.121 1.564 ( -15.093 0.000 2.250) 15.260 2.068 ( 1.178 0.000 0.239) 1.202 2.080 ( -0.122 0.000 0.576) 0.589 2.094 ( 4.599 0.000 -2.312) 5.148 2.154 ( -1.572 0.000 -1.261) 2.015 2.607 ( 5.751 0.000 5.426) 7.907 2.720 ( -5.799 0.000 2.737) 6.412 4.194 ( 2.537 0.000 7.399) 7.822 4.237 ( -1.987 0.000 7.413) 7.674 4.719 ( 2.847 0.000 1.263) 3.114 4.773 ( -2.855 0.000 1.009) 3.028 5.119 ( 3.164 0.000 1.050) 3.334 5.181 ( -3.369 0.000 2.606) 4.259 5.375 ( 1.241 0.000 6.202) 6.325 5.412 ( -2.536 0.000 5.731) 6.267 5.619 ( 1.732 0.000 1.053) 2.027 5.638 ( -0.079 0.000 -0.370) 0.378 6.332 ( 9.487 0.000 -1.772) 9.651 6.454 ( -3.318 0.000 -0.017) 3.318 ======================= Grid point 70 (25/147) ======================= q-point: ( 0.00 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 0.000 8.451 10.911) 13.801 0.461 ( 0.000 8.623 16.031) 18.203 1.063 ( 0.000 11.077 9.642) 14.686 1.114 ( 0.000 18.927 13.393) 23.187 1.483 ( 0.000 18.271 13.762) 22.875 1.698 ( 0.000 -6.951 -3.029) 7.582 2.013 ( 0.000 -0.454 -0.401) 0.606 2.110 ( 0.000 -1.282 2.802) 3.082 2.145 ( 0.000 6.483 -5.872) 8.747 2.186 ( 0.000 11.965 -2.028) 12.135 2.565 ( 0.000 10.044 11.522) 15.286 2.818 ( 0.000 -1.486 2.706) 3.087 4.423 ( 0.000 14.628 2.854) 14.904 4.626 ( 0.000 24.201 -18.374) 30.386 4.704 ( 0.000 4.163 1.221) 4.338 4.824 ( 0.000 -0.599 1.399) 1.522 5.085 ( 0.000 5.298 -1.313) 5.459 5.198 ( 0.000 -0.471 0.046) 0.474 5.336 ( 0.000 -0.074 2.172) 2.173 5.501 ( 0.000 -2.130 -5.007) 5.441 5.518 ( 0.000 -0.569 6.540) 6.565 5.726 ( 0.000 -3.222 5.395) 6.284 5.906 ( 0.000 1.759 5.335) 5.618 6.424 ( 0.000 -2.228 1.573) 2.727 ======================= Grid point 71 (26/147) ======================= q-point: ( 0.20 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 11.142 8.123 4.396) 14.473 0.665 ( 16.066 5.193 12.474) 20.993 1.024 ( -4.875 1.314 1.209) 5.192 1.162 ( 5.980 23.729 20.501) 31.924 1.363 ( -8.931 16.058 11.874) 21.877 1.671 ( -4.334 -4.583 0.742) 6.351 1.994 ( 0.962 0.121 -0.414) 1.054 2.108 ( -0.271 -0.765 2.538) 2.665 2.194 ( 1.945 11.553 -4.766) 12.648 2.211 ( 3.240 8.387 -3.711) 9.727 2.584 ( 1.577 7.238 10.472) 12.827 2.792 ( -2.820 -1.108 3.016) 4.275 4.421 ( -0.358 15.635 2.074) 15.776 4.500 ( -6.703 21.652 -3.897) 22.998 4.714 ( 1.144 3.653 1.249) 4.027 4.830 ( -0.871 1.484 0.227) 1.735 5.091 ( 1.329 2.271 -0.071) 2.633 5.242 ( -0.245 1.101 0.654) 1.304 5.350 ( 1.806 -0.233 4.011) 4.405 5.457 ( -1.856 -0.446 1.190) 2.250 5.568 ( 1.922 -2.079 1.836) 3.374 5.621 ( -3.493 -1.045 5.845) 6.889 6.084 ( 12.065 -2.791 -0.838) 12.412 6.439 ( 0.834 -2.557 1.055) 2.889 ======================= Grid point 72 (27/147) ======================= q-point: ( 0.40 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 12.824 3.583 0.421) 13.322 0.874 ( -6.337 2.102 2.346) 7.077 0.985 ( 12.021 6.416 6.211) 14.975 1.198 ( -9.553 13.048 9.131) 18.571 1.321 ( 10.726 13.029 16.146) 23.356 1.530 ( -10.413 0.653 7.085) 12.612 2.044 ( 3.310 -0.579 -0.477) 3.394 2.092 ( -1.683 -0.515 1.098) 2.074 2.231 ( 2.014 11.830 -2.808) 12.324 2.251 ( 0.419 10.557 -3.885) 11.257 2.631 ( 3.777 2.901 7.102) 8.551 2.717 ( -4.884 0.099 4.083) 6.366 4.415 ( 0.209 17.230 1.732) 17.318 4.433 ( -1.694 17.604 2.476) 17.858 4.748 ( 2.368 2.712 1.138) 3.776 4.795 ( -2.514 2.174 0.833) 3.426 5.133 ( 3.020 1.368 1.311) 3.565 5.196 ( -3.499 1.450 2.420) 4.495 5.379 ( 1.741 0.498 5.698) 5.979 5.420 ( -2.389 0.899 5.467) 6.034 5.591 ( 1.332 -2.629 1.482) 3.299 5.608 ( -0.262 -2.834 0.305) 2.862 6.294 ( 9.744 -3.381 -1.320) 10.398 6.421 ( -3.626 -3.063 -0.182) 4.750 ======================= Grid point 75 (28/147) ======================= q-point: ( 0.00 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 0.000 15.086 9.737) 17.955 0.740 ( 0.000 24.634 -4.706) 25.080 1.237 ( 0.000 13.039 -7.373) 14.979 1.609 ( 0.000 -1.594 0.728) 1.752 1.636 ( 0.000 24.337 10.675) 26.575 1.848 ( 0.000 16.760 11.759) 20.474 2.036 ( 0.000 4.986 0.989) 5.083 2.145 ( 0.000 5.306 6.989) 8.775 2.261 ( 0.000 5.729 -3.111) 6.519 2.479 ( 0.000 15.334 -6.279) 16.569 2.789 ( 0.000 3.486 5.186) 6.249 2.838 ( 0.000 12.625 4.253) 13.322 4.741 ( 0.000 14.452 -5.504) 15.465 4.793 ( 0.000 3.356 0.920) 3.479 4.822 ( 0.000 1.029 2.251) 2.475 4.894 ( 0.000 5.528 -12.027) 13.236 5.195 ( 0.000 1.099 2.564) 2.790 5.205 ( 0.000 6.147 -3.354) 7.003 5.340 ( 0.000 0.628 0.519) 0.815 5.444 ( 0.000 -3.436 -3.231) 4.717 5.518 ( 0.000 1.065 6.713) 6.797 5.647 ( 0.000 -4.030 5.502) 6.820 5.969 ( 0.000 4.160 2.035) 4.631 6.368 ( 0.000 -3.139 0.213) 3.147 ======================= Grid point 76 (29/147) ======================= q-point: ( 0.20 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 6.096 20.355 -2.222) 21.364 0.849 ( 10.799 14.072 6.159) 18.777 1.172 ( -6.245 13.123 -5.273) 15.461 1.529 ( -7.741 1.228 1.955) 8.078 1.651 ( 1.394 22.581 9.886) 24.690 1.796 ( -4.025 15.052 8.806) 17.897 2.045 ( 1.677 6.718 2.451) 7.345 2.145 ( 0.035 5.655 6.880) 8.905 2.340 ( 6.181 5.568 -4.074) 9.264 2.487 ( 0.687 14.627 -6.187) 15.897 2.775 ( -1.339 4.663 5.351) 7.223 2.820 ( -1.930 11.730 4.461) 12.697 4.742 ( -0.886 12.091 -5.628) 13.366 4.768 ( -1.976 6.322 -1.049) 6.706 4.798 ( -0.008 4.213 0.605) 4.256 4.899 ( -0.661 4.816 -6.470) 8.093 5.156 ( -0.117 4.545 1.731) 4.865 5.277 ( 1.410 2.507 -0.363) 2.899 5.355 ( 1.923 1.129 2.403) 3.278 5.437 ( 0.028 -1.864 -1.132) 2.180 5.525 ( 0.458 -1.338 4.116) 4.353 5.600 ( -3.612 -0.939 6.467) 7.467 6.054 ( 8.126 0.328 0.179) 8.134 6.376 ( 0.228 -3.481 -0.102) 3.490 ======================= Grid point 77 (30/147) ======================= q-point: ( 0.40 0.15 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 7.668 17.365 -4.177) 19.437 1.041 ( -6.968 14.355 -3.382) 16.311 1.095 ( 14.054 7.061 6.189) 16.902 1.344 ( -11.954 3.891 3.704) 13.106 1.684 ( 2.128 19.199 8.230) 20.997 1.731 ( -2.958 15.937 7.066) 17.682 2.092 ( 2.900 6.766 3.809) 8.289 2.135 ( -1.416 6.113 5.573) 8.392 2.445 ( 4.576 7.190 -5.090) 9.927 2.493 ( -0.596 11.585 -5.902) 13.015 2.753 ( -0.442 7.429 5.564) 9.292 2.774 ( -2.473 10.345 4.942) 11.729 4.723 ( 0.133 8.953 -2.595) 9.323 4.743 ( -1.511 10.077 -1.882) 10.362 4.822 ( 2.275 5.571 -2.049) 6.357 4.868 ( -2.378 5.357 -3.669) 6.914 5.183 ( 2.771 4.487 2.151) 5.696 5.245 ( -3.418 3.958 1.663) 5.488 5.402 ( 2.756 1.807 4.205) 5.342 5.440 ( -0.760 0.304 2.427) 2.561 5.531 ( 0.421 -2.703 3.032) 4.084 5.549 ( -1.687 -1.724 4.090) 4.748 6.225 ( 8.889 -2.923 -1.126) 9.425 6.348 ( -3.928 -3.814 -0.830) 5.537 ======================= Grid point 80 (31/147) ======================= q-point: ( 0.00 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 0.000 15.855 4.508) 16.483 1.228 ( 0.000 23.291 -4.795) 23.779 1.535 ( 0.000 15.172 -6.582) 16.538 1.634 ( 0.000 3.755 0.848) 3.850 1.963 ( 0.000 9.564 -5.610) 11.088 2.062 ( 0.000 7.423 -0.624) 7.449 2.328 ( 0.000 19.774 9.909) 22.118 2.370 ( 0.000 17.888 11.562) 21.299 2.386 ( 0.000 6.903 0.478) 6.920 2.667 ( 0.000 3.203 -1.199) 3.419 2.949 ( 0.000 14.125 -1.658) 14.222 3.138 ( 0.000 14.954 -1.881) 15.071 4.799 ( 0.000 -1.117 1.965) 2.260 4.868 ( 0.000 1.497 0.940) 1.768 4.902 ( 0.000 2.318 -10.411) 10.666 4.923 ( 0.000 -1.529 -8.394) 8.532 5.276 ( 0.000 5.805 2.804) 6.447 5.302 ( 0.000 2.747 -4.838) 5.563 5.363 ( 0.000 1.640 -0.826) 1.836 5.386 ( 0.000 -1.374 -0.283) 1.403 5.592 ( 0.000 6.903 5.279) 8.690 5.593 ( 0.000 -0.917 4.275) 4.372 6.047 ( 0.000 3.084 -0.654) 3.152 6.306 ( 0.000 -3.091 -1.582) 3.473 ======================= Grid point 81 (32/147) ======================= q-point: ( 0.20 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 7.068 14.535 4.086) 16.670 1.252 ( 2.514 21.971 -4.011) 22.475 1.477 ( -5.323 15.662 -4.931) 17.261 1.584 ( -5.079 4.943 1.392) 7.223 1.965 ( 0.328 9.952 -5.053) 11.166 2.034 ( -2.108 9.447 -1.640) 9.818 2.336 ( 0.755 19.440 9.142) 21.495 2.365 ( -0.148 16.006 10.051) 18.900 2.452 ( 5.506 6.592 1.000) 8.647 2.659 ( -0.966 3.252 -0.704) 3.464 2.960 ( 1.148 14.544 -1.985) 14.723 3.115 ( -2.413 15.033 -1.983) 15.354 4.784 ( -0.831 -0.592 0.995) 1.425 4.849 ( -1.376 1.241 0.476) 1.913 4.905 ( 0.286 2.161 -9.674) 9.917 4.941 ( 0.649 -0.814 -7.214) 7.289 5.272 ( 0.640 5.138 0.083) 5.178 5.328 ( 1.114 1.754 -2.467) 3.225 5.394 ( 2.361 2.262 0.126) 3.272 5.398 ( 1.945 -0.322 0.593) 2.058 5.558 ( -2.183 4.427 4.470) 6.660 5.599 ( -0.465 2.115 5.050) 5.495 6.086 ( 4.227 2.045 -1.262) 4.862 6.310 ( -0.108 -3.172 -1.687) 3.594 ======================= Grid point 82 (33/147) ======================= q-point: ( 0.40 0.23 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 8.415 13.142 1.257) 15.655 1.317 ( 4.284 17.054 -0.548) 17.592 1.376 ( -4.667 17.013 -3.447) 17.975 1.458 ( -8.057 8.293 2.512) 11.832 1.977 ( 0.968 10.806 -4.106) 11.600 2.000 ( -1.536 10.873 -3.089) 11.407 2.351 ( 0.814 17.623 8.232) 19.468 2.362 ( -0.286 15.751 8.828) 18.059 2.553 ( 4.911 5.049 0.607) 7.069 2.626 ( -2.807 3.774 0.140) 4.705 2.995 ( 2.670 15.197 -2.330) 15.604 3.056 ( -3.609 15.264 -2.225) 15.842 4.787 ( 1.221 0.259 0.684) 1.423 4.819 ( -1.860 0.763 0.765) 2.151 4.916 ( 0.896 1.537 -8.566) 8.749 4.935 ( -0.999 0.494 -7.565) 7.647 5.298 ( 1.797 4.013 -1.054) 4.521 5.327 ( -1.018 1.978 -1.521) 2.695 5.427 ( 1.736 0.853 0.175) 1.942 5.443 ( 0.844 2.724 1.532) 3.237 5.536 ( 0.708 4.071 5.176) 6.623 5.574 ( -2.216 3.321 5.559) 6.844 6.190 ( 6.112 -0.745 -2.040) 6.486 6.282 ( -3.269 -2.742 -1.995) 4.710 ======================= Grid point 85 (34/147) ======================= q-point: ( 0.00 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 0.000 13.432 1.239) 13.489 1.626 ( 0.000 15.951 -3.202) 16.269 1.737 ( 0.000 6.106 -0.388) 6.118 1.772 ( 0.000 7.510 -2.203) 7.826 2.156 ( 0.000 11.809 -7.861) 14.187 2.242 ( 0.000 11.319 -4.774) 12.285 2.533 ( 0.000 7.772 0.621) 7.797 2.658 ( 0.000 14.609 5.790) 15.715 2.712 ( 0.000 2.330 0.220) 2.340 2.777 ( 0.000 18.946 6.469) 20.020 3.211 ( 0.000 9.991 -4.197) 10.837 3.387 ( 0.000 8.892 -4.950) 10.177 4.774 ( 0.000 -0.717 1.555) 1.713 4.864 ( 0.000 -3.002 -8.045) 8.587 4.882 ( 0.000 0.756 -0.056) 0.758 4.924 ( 0.000 0.579 -8.478) 8.498 5.317 ( 0.000 0.495 -2.511) 2.559 5.363 ( 0.000 2.553 -2.201) 3.370 5.410 ( 0.000 2.766 -0.147) 2.770 5.412 ( 0.000 3.998 1.124) 4.153 5.603 ( 0.000 1.191 0.654) 1.359 5.751 ( 0.000 7.289 0.169) 7.291 6.075 ( 0.000 -0.476 -2.249) 2.299 6.240 ( 0.000 -3.817 -3.100) 4.917 ======================= Grid point 86 (35/147) ======================= q-point: ( 0.20 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 4.986 12.622 1.322) 13.635 1.628 ( 0.085 14.688 -2.427) 14.887 1.703 ( -3.340 7.586 -1.092) 8.361 1.740 ( -2.759 8.775 -1.291) 9.289 2.169 ( 1.287 12.138 -7.451) 14.300 2.235 ( -0.646 11.749 -5.059) 12.808 2.568 ( 3.076 6.934 0.462) 7.599 2.656 ( -0.284 12.202 4.207) 12.911 2.717 ( 0.516 5.887 1.673) 6.142 2.765 ( -0.987 17.382 5.943) 18.397 3.224 ( 1.350 10.018 -4.349) 11.004 3.367 ( -2.047 9.115 -4.875) 10.537 4.767 ( -0.088 -0.336 0.596) 0.690 4.855 ( -1.210 -0.008 -1.864) 2.222 4.900 ( 1.478 -1.778 -5.208) 5.698 4.923 ( -0.121 0.389 -8.354) 8.364 5.308 ( -0.214 0.642 -1.502) 1.647 5.351 ( -1.073 0.881 -1.892) 2.347 5.435 ( 2.938 3.440 -0.012) 4.524 5.463 ( 3.598 4.165 0.286) 5.511 5.605 ( 0.227 1.293 0.710) 1.493 5.722 ( -2.800 6.633 0.316) 7.206 6.106 ( 3.055 -0.568 -2.756) 4.153 6.245 ( 0.160 -3.603 -3.125) 4.772 ======================= Grid point 87 (36/147) ======================= q-point: ( 0.40 0.31 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 6.645 10.785 1.285) 12.733 1.593 ( -4.909 9.525 0.696) 10.738 1.662 ( 0.277 12.759 -2.623) 13.029 1.689 ( -2.336 11.364 -1.342) 11.679 2.196 ( 1.454 12.487 -6.547) 14.174 2.220 ( -1.050 12.340 -5.676) 13.623 2.620 ( 2.094 6.764 0.660) 7.111 2.646 ( -0.845 8.751 1.915) 8.998 2.730 ( 0.875 11.230 3.652) 11.842 2.747 ( -0.932 14.031 4.750) 14.843 3.260 ( 2.611 9.965 -4.523) 11.250 3.316 ( -3.152 9.606 -4.680) 11.141 4.783 ( 1.748 0.224 0.159) 1.769 4.822 ( -2.177 0.434 -0.239) 2.233 4.918 ( 0.452 -0.996 -6.854) 6.941 4.922 ( -0.016 -0.301 -7.724) 7.730 5.315 ( 0.847 0.102 -1.006) 1.319 5.332 ( -0.924 0.047 -1.147) 1.474 5.490 ( 2.602 3.795 -0.847) 4.678 5.513 ( 0.831 4.040 0.031) 4.125 5.618 ( 1.565 2.604 1.108) 3.234 5.664 ( -3.070 4.789 1.048) 5.784 6.174 ( 3.825 -1.490 -3.354) 5.301 6.231 ( -1.950 -2.836 -3.310) 4.775 ======================= Grid point 90 (37/147) ======================= q-point: ( 0.00 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 0.000 9.908 -0.710) 9.933 1.828 ( 0.000 2.127 -2.575) 3.340 1.856 ( 0.000 5.411 -1.383) 5.585 1.868 ( 0.000 5.769 -1.376) 5.931 2.425 ( 0.000 13.998 -7.146) 15.716 2.502 ( 0.000 13.954 -5.773) 15.101 2.681 ( 0.000 6.473 -2.890) 7.089 2.767 ( 0.000 3.115 -1.914) 3.656 2.904 ( 0.000 10.111 1.467) 10.217 3.069 ( 0.000 10.210 2.871) 10.606 3.305 ( 0.000 -0.541 -2.340) 2.402 3.456 ( 0.000 -2.090 -3.645) 4.202 4.792 ( 0.000 2.422 -0.124) 2.425 4.828 ( 0.000 -0.321 -7.127) 7.134 4.921 ( 0.000 2.919 -1.326) 3.206 4.944 ( 0.000 1.377 -5.474) 5.645 5.362 ( 0.000 4.447 -1.307) 4.635 5.397 ( 0.000 1.471 -3.819) 4.093 5.471 ( 0.000 2.899 -2.777) 4.015 5.518 ( 0.000 6.045 -1.161) 6.156 5.626 ( 0.000 1.458 -1.849) 2.355 5.837 ( 0.000 0.953 -3.914) 4.028 6.027 ( 0.000 -4.076 -2.273) 4.667 6.146 ( 0.000 -5.727 -3.757) 6.849 ======================= Grid point 91 (38/147) ======================= q-point: ( 0.20 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 3.707 9.361 -0.659) 10.090 1.822 ( -1.798 5.788 -1.433) 6.228 1.825 ( -1.178 3.072 -2.017) 3.859 1.872 ( -0.366 5.728 -1.771) 6.007 2.441 ( 1.535 14.106 -6.906) 15.781 2.501 ( -0.209 14.109 -5.790) 15.252 2.702 ( 1.891 5.957 -2.801) 6.849 2.764 ( -0.359 3.583 -2.096) 4.166 2.919 ( 1.492 9.791 1.592) 10.031 3.046 ( -2.234 9.998 2.577) 10.563 3.318 ( 1.321 -0.576 -2.513) 2.897 3.440 ( -1.609 -1.894 -3.510) 4.300 4.793 ( 0.676 2.877 -1.045) 3.134 4.853 ( 1.781 0.068 -5.815) 6.082 4.912 ( -0.900 2.644 -1.402) 3.125 4.939 ( -0.485 1.219 -5.704) 5.853 5.350 ( -0.752 4.072 -1.405) 4.372 5.375 ( -1.628 1.799 -2.826) 3.725 5.500 ( 2.696 2.241 -3.882) 5.231 5.566 ( 3.962 6.133 -0.669) 7.332 5.622 ( -0.364 0.836 -1.711) 1.939 5.803 ( -3.299 1.606 -3.066) 4.781 6.054 ( 2.676 -4.567 -3.129) 6.148 6.155 ( 0.528 -5.668 -3.894) 6.897 ======================= Grid point 92 (39/147) ======================= q-point: ( 0.40 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 5.012 8.218 -0.571) 9.643 1.758 ( -4.206 7.136 -0.658) 8.309 1.829 ( 0.907 4.202 -2.254) 4.854 1.853 ( -1.425 5.379 -2.095) 5.946 2.472 ( 1.544 14.333 -6.391) 15.769 2.493 ( -0.714 14.355 -5.959) 15.559 2.735 ( 1.471 5.128 -2.581) 5.927 2.754 ( -0.668 4.377 -2.357) 5.016 2.954 ( 2.199 9.466 1.731) 9.872 2.999 ( -2.587 9.608 2.013) 10.151 3.352 ( 2.308 -0.878 -2.851) 3.772 3.400 ( -2.601 -1.407 -3.191) 4.351 4.821 ( 2.117 3.449 -1.171) 4.213 4.859 ( -1.538 3.044 -2.190) 4.053 4.908 ( 0.931 0.332 -4.695) 4.798 4.927 ( -0.838 0.688 -5.832) 5.932 5.344 ( 0.058 3.084 -1.594) 3.472 5.352 ( -0.807 2.129 -2.066) 3.074 5.555 ( 2.921 1.785 -4.129) 5.363 5.597 ( -1.356 2.897 -3.043) 4.415 5.653 ( 4.053 2.913 0.163) 4.993 5.730 ( -4.202 2.651 -1.160) 5.102 6.110 ( 2.946 -5.154 -4.105) 7.217 6.151 ( -1.192 -5.536 -4.180) 7.039 ======================= Grid point 95 (40/147) ======================= q-point: ( 0.00 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( 0.000 6.431 -1.816) 6.683 1.805 ( 0.000 -3.163 -2.173) 3.838 1.938 ( 0.000 2.517 -1.839) 3.117 1.948 ( 0.000 1.662 -2.002) 2.602 2.666 ( 0.000 9.116 -7.526) 11.821 2.743 ( 0.000 8.816 -5.552) 10.419 2.754 ( 0.000 0.129 -7.085) 7.086 2.819 ( 0.000 0.854 -4.150) 4.237 3.078 ( 0.000 8.097 -1.101) 8.172 3.204 ( 0.000 4.938 2.362) 5.474 3.224 ( 0.000 -6.334 -0.960) 6.406 3.337 ( 0.000 -8.198 0.136) 8.199 4.840 ( 0.000 1.529 -2.385) 2.833 4.841 ( 0.000 0.980 -4.991) 5.086 4.968 ( 0.000 1.292 -1.355) 1.872 4.970 ( 0.000 0.906 -2.264) 2.439 5.431 ( 0.000 1.973 -5.511) 5.853 5.457 ( 0.000 1.236 -5.297) 5.439 5.527 ( 0.000 5.413 -1.797) 5.703 5.607 ( 0.000 0.795 -2.000) 2.153 5.690 ( 0.000 5.078 -5.142) 7.227 5.795 ( 0.000 -4.529 -8.331) 9.483 5.955 ( 0.000 -1.141 -0.083) 1.144 6.021 ( 0.000 -6.256 -2.721) 6.822 ======================= Grid point 96 (41/147) ======================= q-point: ( 0.20 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 2.697 5.882 -1.855) 6.731 1.819 ( 1.464 -2.371 -2.275) 3.597 1.918 ( -1.889 3.106 -1.760) 4.040 1.940 ( -1.061 1.066 -2.132) 2.609 2.684 ( 1.713 9.120 -7.321) 11.820 2.744 ( 0.077 8.869 -5.790) 10.592 2.771 ( 1.534 0.253 -6.734) 6.911 2.820 ( 0.081 0.959 -4.438) 4.541 3.086 ( 0.839 7.742 -0.680) 7.817 3.180 ( -1.922 4.433 1.670) 5.112 3.237 ( 0.877 -5.700 -0.487) 5.787 3.324 ( -1.353 -8.205 0.031) 8.316 4.851 ( 1.433 2.072 -2.885) 3.830 4.864 ( 1.906 0.508 -4.037) 4.494 4.958 ( -0.992 1.405 -1.434) 2.239 4.963 ( -0.793 0.814 -2.515) 2.760 5.420 ( -0.547 3.171 -4.902) 5.864 5.467 ( 0.019 3.699 -4.114) 5.532 5.501 ( -0.976 1.096 -4.367) 4.606 5.605 ( -1.241 -3.146 -2.539) 4.230 5.719 ( 3.236 7.661 -4.355) 9.387 5.821 ( 1.878 0.003 -6.367) 6.638 5.952 ( 0.105 -3.234 -0.869) 3.350 6.023 ( -0.040 -7.068 -3.103) 7.720 ======================= Grid point 97 (42/147) ======================= q-point: ( 0.40 0.46 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 3.870 4.794 -1.840) 6.430 1.858 ( 2.443 -0.731 -2.382) 3.490 1.870 ( -3.172 3.716 -1.729) 5.182 1.907 ( -2.415 0.246 -2.290) 3.338 2.719 ( 1.751 9.134 -6.875) 11.566 2.741 ( -0.610 9.124 -6.321) 11.117 2.800 ( 1.400 0.520 -5.976) 6.160 2.818 ( -0.476 0.953 -5.115) 5.225 3.108 ( 1.523 7.043 0.286) 7.211 3.142 ( -2.012 6.079 1.210) 6.516 3.257 ( 1.464 -7.229 -0.563) 7.397 3.291 ( -2.018 -8.045 -0.286) 8.299 4.888 ( 2.274 2.370 -2.167) 3.935 4.903 ( 1.947 0.702 -3.604) 4.156 4.932 ( -1.712 1.456 -1.735) 2.839 4.941 ( -1.510 0.436 -3.175) 3.543 5.421 ( 0.651 4.786 -4.152) 6.370 5.443 ( -1.622 6.425 -3.508) 7.498 5.521 ( 2.182 -4.408 -5.461) 7.350 5.567 ( -2.503 -4.919 -4.516) 7.131 5.786 ( 3.396 8.689 -2.446) 9.644 5.831 ( -1.131 7.455 -2.732) 8.021 5.973 ( 2.063 -8.153 -3.514) 9.115 6.010 ( -1.490 -8.328 -3.826) 9.285 ======================= Grid point 130 (43/147) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 0.000 0.000 15.451) 15.451 1.005 ( 0.000 0.000 22.109) 22.109 1.152 ( 0.000 0.000 24.146) 24.146 1.312 ( 0.000 0.000 12.881) 12.881 1.462 ( 0.000 0.000 11.305) 11.305 1.618 ( 0.000 0.000 -7.895) 7.895 1.994 ( 0.000 0.000 -2.655) 2.655 2.034 ( 0.000 0.000 0.572) 0.572 2.086 ( 0.000 0.000 0.539) 0.539 2.200 ( 0.000 0.000 6.305) 6.305 2.716 ( 0.000 0.000 12.130) 12.130 2.874 ( 0.000 0.000 2.069) 2.069 4.334 ( 0.000 0.000 12.270) 12.270 4.475 ( 0.000 0.000 12.180) 12.180 4.700 ( 0.000 0.000 2.923) 2.923 4.856 ( 0.000 0.000 1.760) 1.760 5.024 ( 0.000 0.000 -0.066) 0.066 5.175 ( 0.000 0.000 -1.358) 1.358 5.425 ( 0.000 0.000 -3.786) 3.786 5.434 ( 0.000 0.000 5.663) 5.663 5.686 ( 0.000 0.000 9.718) 9.718 5.873 ( 0.000 0.000 6.150) 6.150 6.056 ( 0.000 0.000 9.592) 9.592 6.496 ( 0.000 0.000 2.603) 2.603 ======================= Grid point 131 (44/147) ======================= q-point: ( 0.20 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 5.286 0.000 15.347) 16.232 1.039 ( 3.401 0.000 20.696) 20.973 1.262 ( 9.768 0.000 19.109) 21.461 1.285 ( -2.826 0.000 13.377) 13.672 1.313 ( -10.493 0.000 7.439) 12.863 1.671 ( 1.370 0.000 -1.795) 2.258 2.005 ( 2.002 0.000 -0.524) 2.069 2.048 ( 1.332 0.000 0.500) 1.422 2.090 ( 0.300 0.000 0.503) 0.586 2.184 ( -1.140 0.000 4.620) 4.758 2.727 ( 0.632 0.000 10.666) 10.684 2.853 ( -2.395 0.000 2.606) 3.539 4.350 ( 1.642 0.000 12.138) 12.249 4.463 ( -1.186 0.000 11.963) 12.022 4.717 ( 1.753 0.000 3.026) 3.497 4.843 ( -1.382 0.000 1.986) 2.420 5.060 ( 3.388 0.000 -0.114) 3.390 5.222 ( 2.496 0.000 -1.191) 2.766 5.437 ( 1.821 0.000 -2.381) 2.998 5.454 ( 1.946 0.000 5.062) 5.423 5.690 ( 0.355 0.000 8.696) 8.703 5.805 ( -5.014 0.000 9.578) 10.811 6.151 ( 8.363 0.000 4.954) 9.720 6.499 ( -0.307 0.000 1.772) 1.798 ======================= Grid point 132 (45/147) ======================= q-point: ( 0.40 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 10.099 0.000 11.018) 14.946 1.107 ( -10.786 0.000 7.209) 12.973 1.120 ( 5.029 0.000 17.681) 18.382 1.213 ( -4.665 0.000 14.971) 15.681 1.473 ( 10.766 0.000 11.907) 16.052 1.631 ( -5.621 0.000 4.022) 6.911 2.075 ( 1.328 0.000 0.406) 1.389 2.076 ( 4.898 0.000 1.061) 5.011 2.091 ( -0.343 0.000 0.424) 0.545 2.153 ( -2.788 0.000 2.366) 3.656 2.742 ( 1.529 0.000 7.594) 7.746 2.792 ( -3.555 0.000 4.338) 5.609 4.390 ( 2.381 0.000 11.868) 12.104 4.432 ( -2.087 0.000 11.749) 11.933 4.759 ( 2.604 0.000 2.956) 3.939 4.807 ( -2.388 0.000 2.509) 3.463 5.136 ( 4.483 0.000 0.722) 4.541 5.212 ( -3.087 0.000 0.490) 3.126 5.478 ( 2.057 0.000 1.882) 2.788 5.493 ( 1.016 0.000 2.710) 2.894 5.699 ( 0.747 0.000 7.881) 7.917 5.729 ( -2.794 0.000 9.600) 9.999 6.325 ( 9.208 0.000 1.312) 9.301 6.458 ( -4.629 0.000 0.655) 4.675 ======================= Grid point 135 (46/147) ======================= q-point: ( 0.00 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 0.000 -11.214 21.096) 23.891 0.774 ( 0.000 5.701 14.869) 15.924 1.162 ( 0.000 -5.486 7.247) 9.089 1.522 ( 0.000 19.667 18.394) 26.929 1.613 ( 0.000 -0.384 -4.877) 4.892 1.733 ( 0.000 17.209 11.012) 20.430 1.988 ( 0.000 0.880 -0.372) 0.955 2.084 ( 0.000 4.527 -0.493) 4.554 2.157 ( 0.000 7.808 -0.995) 7.871 2.216 ( 0.000 2.316 7.931) 8.263 2.777 ( 0.000 5.520 9.586) 11.062 2.874 ( 0.000 0.018 2.623) 2.623 4.466 ( 0.000 9.588 4.049) 10.408 4.580 ( 0.000 9.679 6.981) 11.934 4.739 ( 0.000 3.638 2.399) 4.358 4.863 ( 0.000 0.603 2.505) 2.576 5.056 ( 0.000 3.056 -1.418) 3.369 5.175 ( 0.000 0.054 -1.378) 1.379 5.416 ( 0.000 -0.881 -3.221) 3.340 5.429 ( 0.000 -0.512 5.655) 5.679 5.674 ( 0.000 -0.993 9.198) 9.252 5.839 ( 0.000 -3.189 6.089) 6.874 6.042 ( 0.000 -1.079 8.051) 8.123 6.461 ( 0.000 -3.394 1.950) 3.914 ======================= Grid point 136 (47/147) ======================= q-point: ( 0.20 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 2.924 -4.782 17.567) 18.439 0.938 ( 12.002 0.721 14.112) 18.539 1.108 ( -5.486 -5.278 7.237) 10.503 1.508 ( -8.042 5.987 2.210) 10.267 1.555 ( 3.023 17.212 16.672) 24.153 1.744 ( -0.840 8.822 6.824) 11.185 2.002 ( 2.278 1.741 2.214) 3.623 2.113 ( 2.580 6.093 -1.693) 6.830 2.165 ( 0.398 7.163 -0.566) 7.197 2.207 ( -0.330 3.392 6.097) 6.985 2.777 ( -0.309 4.531 8.711) 9.823 2.856 ( -2.038 0.360 3.093) 3.722 4.470 ( 0.630 9.288 5.198) 10.662 4.564 ( -1.387 9.052 7.383) 11.763 4.752 ( 1.221 3.200 2.577) 4.286 4.858 ( -0.875 1.244 2.274) 2.735 5.079 ( 2.731 1.961 -0.791) 3.454 5.228 ( 2.796 0.535 -1.453) 3.196 5.428 ( 1.752 -0.885 -2.113) 2.884 5.449 ( 2.090 -0.437 5.154) 5.579 5.674 ( -0.009 -1.409 8.435) 8.552 5.782 ( -4.523 -2.116 8.665) 10.001 6.125 ( 7.640 -2.313 4.540) 9.183 6.462 ( -0.410 -3.501 1.234) 3.734 ======================= Grid point 137 (48/147) ======================= q-point: ( 0.40 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 8.576 -4.106 11.929) 15.255 0.976 ( -8.325 -4.623 8.244) 12.596 1.161 ( 11.338 3.005 10.188) 15.536 1.349 ( -9.042 5.840 6.384) 12.515 1.627 ( 4.222 11.566 12.871) 17.812 1.700 ( -3.439 6.948 8.483) 11.492 2.071 ( 4.329 2.767 3.963) 6.488 2.134 ( -1.809 4.910 2.321) 5.724 2.178 ( 2.045 6.967 -1.202) 7.360 2.206 ( -0.488 6.613 0.394) 6.643 2.773 ( 0.456 2.899 6.778) 7.386 2.805 ( -2.798 1.287 4.437) 5.401 4.494 ( 1.859 8.779 6.529) 11.098 4.532 ( -2.009 8.737 7.160) 11.473 4.785 ( 2.232 2.285 2.661) 4.158 4.828 ( -2.179 1.841 2.432) 3.749 5.148 ( 4.263 1.278 0.400) 4.468 5.221 ( -2.953 0.897 0.174) 3.091 5.473 ( 2.329 -0.514 1.474) 2.803 5.489 ( 1.075 -0.408 2.655) 2.893 5.678 ( 0.637 -1.911 7.881) 8.135 5.709 ( -2.917 -1.714 9.172) 9.776 6.289 ( 8.934 -3.313 1.115) 9.594 6.420 ( -4.640 -3.596 0.311) 5.878 ======================= Grid point 140 (49/147) ======================= q-point: ( 0.00 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 0.000 13.659 5.401) 14.688 0.930 ( 0.000 9.596 11.841) 15.241 1.181 ( 0.000 7.810 1.245) 7.909 1.613 ( 0.000 0.724 -0.520) 0.891 1.785 ( 0.000 6.223 3.213) 7.003 1.978 ( 0.000 6.026 2.590) 6.559 2.165 ( 0.000 17.548 11.665) 21.072 2.217 ( 0.000 8.722 -0.634) 8.745 2.334 ( 0.000 10.221 11.287) 15.227 2.382 ( 0.000 13.917 -3.259) 14.293 2.861 ( 0.000 0.580 1.966) 2.050 2.923 ( 0.000 7.038 3.863) 8.029 4.626 ( 0.000 5.768 -4.361) 7.231 4.756 ( 0.000 5.645 -1.822) 5.931 4.820 ( 0.000 3.618 1.512) 3.921 4.875 ( 0.000 0.545 3.024) 3.072 5.131 ( 0.000 4.064 -3.701) 5.497 5.187 ( 0.000 1.611 -1.718) 2.355 5.394 ( 0.000 -1.088 -1.618) 1.950 5.418 ( 0.000 -0.465 5.189) 5.210 5.661 ( 0.000 0.110 7.656) 7.657 5.758 ( 0.000 -4.543 5.603) 7.213 6.028 ( 0.000 -0.149 3.732) 3.735 6.372 ( 0.000 -5.277 0.037) 5.277 ======================= Grid point 141 (50/147) ======================= q-point: ( 0.20 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 4.177 13.543 4.744) 14.945 1.039 ( 9.943 7.919 10.747) 16.646 1.135 ( -4.622 8.337 1.578) 9.663 1.562 ( -5.176 1.856 1.181) 5.624 1.794 ( 0.748 6.166 3.554) 7.157 1.916 ( -4.722 6.307 3.768) 8.734 2.178 ( 1.623 15.522 10.104) 18.592 2.277 ( 4.858 9.514 -0.861) 10.717 2.325 ( -1.029 10.758 9.849) 14.622 2.394 ( 1.145 13.539 -2.575) 13.829 2.850 ( -1.050 1.125 2.111) 2.613 2.906 ( -2.014 6.244 3.690) 7.527 4.633 ( 0.794 5.992 -3.504) 6.987 4.735 ( -1.428 5.974 -0.607) 6.172 4.822 ( -0.240 3.146 1.499) 3.493 4.879 ( 0.009 0.572 2.203) 2.276 5.140 ( 1.797 4.067 -2.211) 4.965 5.243 ( 3.175 1.068 -2.197) 4.006 5.405 ( 1.604 -1.205 -1.012) 2.247 5.442 ( 2.310 -0.129 4.588) 5.138 5.648 ( -1.095 -0.774 7.484) 7.604 5.731 ( -2.483 -2.685 6.442) 7.408 6.080 ( 5.420 -1.746 2.373) 6.169 6.371 ( -0.549 -5.334 -0.418) 5.378 ======================= Grid point 142 (51/147) ======================= q-point: ( 0.40 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 7.427 11.790 3.153) 14.286 1.023 ( -7.013 9.707 2.196) 12.175 1.245 ( 11.152 5.616 8.261) 14.971 1.432 ( -8.696 3.748 4.723) 10.581 1.811 ( 1.188 6.206 4.062) 7.512 1.845 ( -2.709 6.341 4.211) 8.080 2.225 ( 3.258 12.394 8.573) 15.418 2.285 ( -2.766 10.462 8.150) 13.548 2.370 ( 3.963 11.700 -1.354) 12.427 2.409 ( -0.201 12.659 -1.782) 12.786 2.834 ( -0.142 2.643 2.600) 3.710 2.858 ( -2.513 4.771 3.222) 6.282 4.660 ( 2.075 6.400 -1.951) 7.005 4.702 ( -2.220 6.648 -0.976) 7.076 4.830 ( 1.376 1.629 1.813) 2.799 4.862 ( -1.682 1.079 1.900) 2.757 5.192 ( 3.387 3.250 -0.691) 4.745 5.249 ( -2.151 1.983 -0.887) 3.057 5.454 ( 2.783 -1.404 0.460) 3.151 5.478 ( 0.651 -0.597 2.603) 2.749 5.641 ( 0.852 -1.215 7.501) 7.646 5.680 ( -2.826 -0.847 7.437) 8.000 6.211 ( 7.694 -4.043 -0.040) 8.692 6.329 ( -4.389 -5.160 -0.923) 6.837 ======================= Grid point 145 (52/147) ======================= q-point: ( 0.00 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 0.000 22.273 -4.515) 22.726 1.139 ( 0.000 11.008 6.944) 13.015 1.435 ( 0.000 15.929 -3.014) 16.211 1.650 ( 0.000 3.013 0.612) 3.075 1.872 ( 0.000 4.276 -3.778) 5.706 2.053 ( 0.000 2.900 -0.317) 2.917 2.403 ( 0.000 9.049 1.349) 9.149 2.518 ( 0.000 15.389 8.660) 17.658 2.597 ( 0.000 15.713 10.937) 19.144 2.645 ( 0.000 9.548 -0.718) 9.575 2.898 ( 0.000 5.615 -3.623) 6.682 3.081 ( 0.000 8.473 -3.879) 9.319 4.687 ( 0.000 0.931 -9.838) 9.882 4.777 ( 0.000 -2.724 -5.780) 6.390 4.850 ( 0.000 -0.699 2.871) 2.955 4.885 ( 0.000 0.175 0.686) 0.708 5.201 ( 0.000 2.838 -4.848) 5.618 5.242 ( 0.000 3.264 -3.533) 4.810 5.384 ( 0.000 0.238 -0.114) 0.264 5.417 ( 0.000 0.432 3.505) 3.532 5.675 ( 0.000 -3.642 3.753) 5.230 5.688 ( 0.000 2.514 4.112) 4.820 6.031 ( 0.000 0.062 -0.794) 0.796 6.263 ( 0.000 -5.490 -2.755) 6.143 ======================= Grid point 146 (53/147) ======================= q-point: ( 0.20 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 2.728 19.817 -2.453) 20.154 1.228 ( 7.440 11.525 5.091) 14.632 1.397 ( -3.786 16.088 -2.610) 16.733 1.617 ( -3.463 3.843 1.657) 5.432 1.884 ( 1.213 4.576 -3.262) 5.749 2.014 ( -3.274 4.337 -0.502) 5.457 2.445 ( 3.249 9.088 1.112) 9.715 2.518 ( 0.147 14.027 7.827) 16.063 2.589 ( -0.388 14.899 10.005) 17.951 2.651 ( 0.351 9.626 0.261) 9.636 2.902 ( 0.506 6.423 -3.981) 7.573 3.056 ( -2.658 8.566 -3.993) 9.818 4.696 ( 1.008 0.896 -8.824) 8.926 4.768 ( -0.239 -1.896 -4.536) 4.922 4.863 ( -0.695 0.507 0.819) 1.188 4.870 ( -0.494 -1.358 1.026) 1.772 5.221 ( 1.919 3.239 -3.839) 5.377 5.269 ( 2.103 1.486 -3.197) 4.105 5.394 ( 1.306 0.403 0.031) 1.367 5.448 ( 2.685 0.734 2.682) 3.866 5.646 ( -1.963 -0.400 3.949) 4.428 5.692 ( -0.225 -0.310 4.089) 4.107 6.059 ( 3.096 -0.676 -1.286) 3.420 6.263 ( -0.423 -5.368 -2.951) 6.141 ======================= Grid point 147 (54/147) ======================= q-point: ( 0.40 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 5.001 18.734 -2.720) 19.580 1.310 ( -5.185 17.033 -2.392) 17.965 1.383 ( 8.470 8.263 5.427) 13.018 1.524 ( -6.440 5.718 3.867) 9.440 1.914 ( 1.954 5.342 -2.297) 6.135 1.956 ( -2.698 5.568 -1.335) 6.330 2.489 ( 1.673 11.662 3.979) 12.436 2.516 ( -0.954 11.514 5.810) 12.932 2.606 ( 2.305 11.677 5.800) 13.240 2.645 ( -1.306 9.340 2.413) 9.735 2.928 ( 2.511 8.210 -4.452) 9.671 2.991 ( -3.912 8.854 -4.317) 10.599 4.727 ( 2.196 0.742 -7.168) 7.533 4.763 ( -1.067 -0.402 -5.825) 5.935 4.840 ( -0.154 -0.283 0.782) 0.846 4.858 ( -1.300 -1.407 1.345) 2.340 5.261 ( 2.051 2.681 -2.540) 4.225 5.287 ( -0.441 1.245 -2.446) 2.780 5.435 ( 2.731 0.165 0.391) 2.763 5.474 ( -0.743 0.589 1.207) 1.535 5.637 ( 1.475 0.395 4.563) 4.812 5.674 ( -1.740 0.123 4.379) 4.714 6.142 ( 5.328 -2.849 -2.563) 6.563 6.229 ( -3.443 -4.687 -3.150) 6.614 ======================= Grid point 150 (55/147) ======================= q-point: ( 0.00 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 0.000 10.122 2.406) 10.404 1.535 ( 0.000 17.345 -5.640) 18.239 1.723 ( 0.000 10.322 -2.495) 10.620 1.728 ( 0.000 4.577 -0.546) 4.609 1.995 ( 0.000 9.522 -7.761) 12.284 2.144 ( 0.000 7.524 -4.709) 8.876 2.546 ( 0.000 4.981 0.531) 5.009 2.715 ( 0.000 0.112 0.001) 0.112 2.762 ( 0.000 9.922 4.280) 10.806 2.908 ( 0.000 13.890 6.121) 15.179 3.097 ( 0.000 10.826 -6.987) 12.885 3.247 ( 0.000 7.476 -9.079) 11.761 4.693 ( 0.000 -1.376 -9.808) 9.905 4.712 ( 0.000 -0.577 -10.174) 10.190 4.818 ( 0.000 -1.887 2.738) 3.325 4.874 ( 0.000 -0.690 -0.815) 1.068 5.253 ( 0.000 2.792 -3.740) 4.667 5.291 ( 0.000 1.417 -4.809) 5.013 5.396 ( 0.000 0.459 -1.454) 1.525 5.435 ( 0.000 1.408 0.484) 1.489 5.614 ( 0.000 -2.587 0.244) 2.598 5.739 ( 0.000 1.734 -1.691) 2.422 6.018 ( 0.000 -1.576 -3.197) 3.565 6.155 ( 0.000 -5.428 -5.335) 7.611 ======================= Grid point 151 (56/147) ======================= q-point: ( 0.20 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 4.897 9.645 2.198) 11.038 1.552 ( 1.733 16.129 -4.851) 16.931 1.676 ( -3.656 8.963 -1.795) 9.845 1.719 ( -1.849 6.865 -0.574) 7.133 2.016 ( 2.043 9.894 -7.408) 12.528 2.131 ( -1.309 8.491 -5.082) 9.982 2.578 ( 2.785 4.302 0.332) 5.135 2.693 ( -1.668 1.921 0.299) 2.562 2.786 ( 1.764 8.677 3.984) 9.709 2.886 ( -2.008 13.162 5.585) 14.438 3.106 ( 0.990 10.779 -7.243) 13.024 3.229 ( -1.798 7.999 -8.907) 12.106 4.698 ( 0.781 -0.923 -8.848) 8.931 4.720 ( 0.749 -0.584 -9.597) 9.644 4.826 ( 0.356 -2.038 1.778) 2.728 4.861 ( -1.353 -0.419 -0.996) 1.732 5.262 ( 0.947 1.614 -3.084) 3.608 5.294 ( 0.245 0.648 -3.891) 3.952 5.414 ( 1.828 0.840 -1.955) 2.805 5.472 ( 3.126 1.776 -0.168) 3.599 5.613 ( 0.061 -2.189 -0.082) 2.192 5.718 ( -1.830 1.446 -0.871) 2.490 6.036 ( 1.962 -1.944 -3.908) 4.786 6.159 ( 0.005 -5.228 -5.428) 7.537 ======================= Grid point 152 (57/147) ======================= q-point: ( 0.40 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 5.766 9.339 1.007) 11.022 1.597 ( 1.933 12.293 -1.601) 12.546 1.602 ( -3.145 10.303 -2.131) 10.981 1.665 ( -3.686 8.628 -0.391) 9.390 2.060 ( 2.415 10.244 -6.640) 12.444 2.101 ( -1.897 9.802 -5.829) 11.561 2.628 ( 2.312 3.331 0.122) 4.056 2.663 ( -1.600 2.624 0.142) 3.076 2.816 ( 1.502 9.604 4.129) 10.561 2.847 ( -1.968 11.389 4.599) 12.439 3.136 ( 2.288 10.296 -7.785) 13.109 3.185 ( -2.752 9.208 -8.401) 12.764 4.722 ( 1.485 -0.538 -8.531) 8.676 4.734 ( 0.405 -0.832 -8.752) 8.801 4.823 ( -0.343 -1.262 0.321) 1.347 4.832 ( -1.399 -0.396 -0.281) 1.481 5.283 ( 1.058 0.159 -2.428) 2.653 5.295 ( -0.246 -0.137 -2.761) 2.775 5.458 ( 2.678 1.140 -2.487) 3.828 5.499 ( -1.003 1.438 -1.859) 2.555 5.636 ( 2.578 -0.550 0.593) 2.702 5.683 ( -2.082 0.603 0.681) 2.272 6.087 ( 3.216 -3.147 -5.203) 6.878 6.140 ( -2.129 -4.518 -5.608) 7.510 ======================= Grid point 155 (58/147) ======================= q-point: ( 0.00 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 0.000 7.827 -0.858) 7.874 1.759 ( 0.000 4.040 -4.296) 5.897 1.821 ( 0.000 4.408 -2.081) 4.875 1.830 ( 0.000 3.613 -2.313) 4.290 2.252 ( 0.000 14.091 -9.768) 17.146 2.359 ( 0.000 12.786 -8.314) 15.251 2.600 ( 0.000 0.704 -5.220) 5.267 2.713 ( 0.000 -0.001 -3.545) 3.545 2.925 ( 0.000 6.845 0.459) 6.860 3.118 ( 0.000 7.203 1.485) 7.355 3.234 ( 0.000 2.088 -4.969) 5.390 3.342 ( 0.000 1.425 -7.834) 7.963 4.673 ( 0.000 1.101 -7.940) 8.016 4.770 ( 0.000 5.027 -11.304) 12.371 4.795 ( 0.000 -0.322 0.513) 0.605 4.884 ( 0.000 1.876 -2.342) 3.001 5.299 ( 0.000 -0.395 -6.015) 6.028 5.323 ( 0.000 4.130 -2.658) 4.911 5.385 ( 0.000 -1.411 -5.906) 6.072 5.474 ( 0.000 2.511 -3.653) 4.433 5.573 ( 0.000 -1.332 -3.568) 3.809 5.729 ( 0.000 -3.091 -6.480) 7.180 5.971 ( 0.000 -2.819 -3.170) 4.243 6.045 ( 0.000 -5.558 -6.196) 8.324 ======================= Grid point 156 (59/147) ======================= q-point: ( 0.20 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 3.806 7.210 -0.821) 8.194 1.758 ( 0.020 3.744 -4.094) 5.548 1.795 ( -2.120 5.080 -1.754) 5.777 1.827 ( -0.899 3.948 -2.589) 4.806 2.273 ( 2.025 14.018 -9.548) 17.081 2.356 ( -0.306 13.028 -8.379) 15.493 2.622 ( 2.031 0.506 -5.193) 5.599 2.705 ( -0.737 0.373 -3.735) 3.825 2.942 ( 1.680 6.671 0.533) 6.900 3.089 ( -2.734 7.142 1.252) 7.749 3.242 ( 0.842 2.160 -5.214) 5.706 3.331 ( -1.137 1.522 -7.503) 7.740 4.691 ( 1.907 1.584 -7.644) 8.036 4.768 ( -0.087 4.326 -10.667) 11.511 4.806 ( 0.774 0.237 0.034) 0.810 4.874 ( -1.072 1.932 -2.353) 3.228 5.292 ( -0.547 -0.199 -5.508) 5.539 5.309 ( -1.000 2.899 -2.894) 4.216 5.402 ( 1.878 -2.272 -6.128) 6.800 5.521 ( 2.511 2.710 -4.449) 5.783 5.573 ( 1.105 -1.429 -3.073) 3.564 5.721 ( -0.745 -1.147 -4.847) 5.037 5.977 ( 0.822 -3.795 -4.272) 5.773 6.050 ( 0.148 -5.725 -6.425) 8.607 ======================= Grid point 157 (60/147) ======================= q-point: ( 0.40 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 4.993 6.110 -0.825) 7.934 1.739 ( -3.547 5.277 -1.475) 6.527 1.771 ( 0.954 4.316 -3.258) 5.491 1.799 ( -1.784 4.336 -3.133) 5.639 2.314 ( 2.128 13.838 -9.051) 16.672 2.344 ( -1.062 13.495 -8.613) 16.044 2.661 ( 1.833 0.468 -4.952) 5.301 2.688 ( -1.139 0.666 -4.289) 4.488 2.981 ( 2.393 6.720 0.654) 7.164 3.032 ( -3.082 7.022 0.889) 7.720 3.266 ( 1.702 1.975 -5.898) 6.449 3.302 ( -1.951 1.711 -6.722) 7.205 4.734 ( 2.284 2.421 -7.740) 8.425 4.763 ( -0.724 3.484 -9.457) 10.105 4.820 ( 0.963 1.068 -0.889) 1.691 4.847 ( -1.705 1.895 -2.072) 3.285 5.288 ( 0.158 0.188 -4.445) 4.451 5.295 ( -0.558 0.838 -3.476) 3.619 5.448 ( 2.936 -2.398 -6.655) 7.659 5.503 ( -2.709 -1.741 -6.456) 7.215 5.643 ( 4.298 2.146 -1.210) 4.954 5.700 ( -1.829 1.595 -1.832) 3.041 6.004 ( 1.906 -5.336 -6.342) 8.505 6.038 ( -1.465 -5.920 -6.894) 9.204 ======================= Grid point 160 (61/147) ======================= q-point: ( 0.00 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 0.000 5.406 -2.828) 6.101 1.747 ( 0.000 -3.047 -3.544) 4.674 1.888 ( 0.000 2.056 -3.040) 3.670 1.894 ( 0.000 1.631 -3.370) 3.744 2.483 ( 0.000 8.336 -10.506) 13.412 2.584 ( 0.000 -2.422 -9.780) 10.075 2.590 ( 0.000 9.196 -9.424) 13.167 2.700 ( 0.000 -2.192 -7.566) 7.878 3.056 ( 0.000 6.784 -1.532) 6.955 3.188 ( 0.000 -5.655 -2.899) 6.355 3.220 ( 0.000 4.158 -1.133) 4.309 3.307 ( 0.000 -4.105 -3.639) 5.486 4.728 ( 0.000 3.666 -6.000) 7.031 4.784 ( 0.000 -1.488 -2.998) 3.347 4.881 ( 0.000 4.961 -6.854) 8.461 4.924 ( 0.000 0.867 -3.086) 3.206 5.288 ( 0.000 -0.178 -8.484) 8.486 5.315 ( 0.000 -2.866 -8.959) 9.406 5.459 ( 0.000 7.573 -5.351) 9.273 5.527 ( 0.000 2.431 -7.478) 7.863 5.558 ( 0.000 -0.673 -7.517) 7.547 5.619 ( 0.000 -7.552 -7.776) 10.840 5.926 ( 0.000 -1.103 -2.565) 2.792 5.949 ( 0.000 -3.500 -4.337) 5.573 ======================= Grid point 161 (62/147) ======================= q-point: ( 0.20 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 2.648 4.757 -2.870) 6.155 1.759 ( 1.279 -2.231 -3.655) 4.469 1.871 ( -1.752 2.333 -2.939) 4.141 1.883 ( -1.283 1.201 -3.500) 3.916 2.505 ( 2.072 8.409 -10.363) 13.506 2.589 ( -0.181 9.115 -9.448) 13.129 2.606 ( 2.074 -2.331 -9.606) 10.100 2.697 ( -0.363 -2.047 -7.704) 7.980 3.067 ( 1.234 6.427 -1.550) 6.725 3.180 ( -1.051 -0.659 -1.997) 2.351 3.214 ( -0.282 -0.271 -2.063) 2.099 3.294 ( -1.362 -4.361 -3.490) 5.749 4.751 ( 2.282 3.567 -5.863) 7.232 4.800 ( 1.623 -0.931 -3.214) 3.719 4.874 ( -0.812 4.548 -6.354) 7.856 4.913 ( -1.140 0.829 -3.160) 3.460 5.289 ( 0.273 0.566 -8.132) 8.156 5.332 ( 1.605 -3.471 -9.079) 9.852 5.398 ( -3.715 5.241 -6.418) 9.081 5.501 ( -3.888 -4.186 -8.445) 10.195 5.614 ( 6.215 4.219 -5.662) 9.406 5.685 ( 4.711 -2.467 -6.843) 8.666 5.911 ( -1.384 -1.660 -2.984) 3.684 5.943 ( -0.881 -4.376 -4.720) 6.497 ======================= Grid point 162 (63/147) ======================= q-point: ( 0.40 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 3.952 3.563 -2.856) 6.039 1.795 ( 2.432 -0.490 -3.763) 4.507 1.824 ( -3.189 2.521 -2.782) 4.926 1.846 ( -2.551 0.489 -3.672) 4.497 2.548 ( 2.213 8.604 -10.044) 13.409 2.579 ( -1.072 8.936 -9.683) 13.220 2.649 ( 2.248 -2.125 -9.046) 9.561 2.682 ( -1.292 -1.926 -8.253) 8.573 3.100 ( 2.243 5.950 -1.416) 6.514 3.146 ( -2.442 5.174 -1.160) 5.838 3.224 ( 1.363 -5.085 -3.107) 6.113 3.259 ( -2.171 -4.983 -3.271) 6.344 4.802 ( 2.871 3.500 -5.747) 7.315 4.838 ( 1.903 0.730 -4.299) 4.758 4.850 ( -1.469 3.212 -4.870) 6.015 4.883 ( -2.103 0.678 -3.218) 3.904 5.304 ( 1.395 2.007 -7.540) 7.926 5.340 ( -2.467 3.680 -6.858) 8.164 5.373 ( 2.708 -4.448 -9.250) 10.615 5.431 ( -3.513 -4.871 -8.969) 10.794 5.723 ( 4.860 5.302 -3.906) 8.185 5.758 ( 1.966 3.606 -4.496) 6.089 5.885 ( -0.635 -5.562 -5.038) 7.531 5.911 ( -2.398 -6.329 -5.805) 8.916 ======================= Grid point 195 (64/147) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 0.000 0.000 11.423) 11.423 1.391 ( 0.000 0.000 16.911) 16.911 1.509 ( 0.000 0.000 11.336) 11.336 1.516 ( 0.000 0.000 -2.435) 2.435 1.562 ( 0.000 0.000 12.123) 12.123 1.633 ( 0.000 0.000 3.811) 3.811 2.026 ( 0.000 0.000 8.697) 8.697 2.045 ( 0.000 0.000 0.284) 0.284 2.092 ( 0.000 0.000 0.206) 0.206 2.372 ( 0.000 0.000 10.534) 10.534 2.895 ( 0.000 0.000 2.095) 2.095 2.933 ( 0.000 0.000 7.291) 7.291 4.588 ( 0.000 0.000 12.777) 12.777 4.723 ( 0.000 0.000 12.332) 12.332 4.773 ( 0.000 0.000 4.428) 4.428 4.907 ( 0.000 0.000 3.357) 3.357 5.026 ( 0.000 0.000 0.416) 0.416 5.163 ( 0.000 0.000 0.093) 0.093 5.391 ( 0.000 0.000 0.467) 0.467 5.530 ( 0.000 0.000 3.917) 3.917 5.897 ( 0.000 0.000 11.126) 11.126 5.998 ( 0.000 0.000 6.427) 6.427 6.246 ( 0.000 0.000 9.052) 9.052 6.543 ( 0.000 0.000 2.018) 2.018 ======================= Grid point 196 (65/147) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 4.629 0.000 11.727) 12.608 1.404 ( -8.289 0.000 3.268) 8.910 1.405 ( 1.506 0.000 16.286) 16.356 1.543 ( -1.953 0.000 12.419) 12.571 1.552 ( 4.118 0.000 8.806) 9.721 1.680 ( 2.120 0.000 0.378) 2.154 2.057 ( 1.118 0.000 0.173) 1.131 2.069 ( 4.362 0.000 8.979) 9.982 2.095 ( 0.230 0.000 0.123) 0.260 2.335 ( -3.150 0.000 10.107) 10.586 2.884 ( -1.010 0.000 2.479) 2.677 2.925 ( -1.309 0.000 6.791) 6.916 4.601 ( 1.308 0.000 12.573) 12.641 4.703 ( -1.647 0.000 11.352) 11.470 4.797 ( 2.034 0.000 5.351) 5.725 4.898 ( -0.878 0.000 3.627) 3.732 5.066 ( 4.071 0.000 0.775) 4.144 5.206 ( 2.953 0.000 -0.100) 2.955 5.413 ( 2.731 0.000 0.246) 2.742 5.538 ( 0.571 0.000 3.263) 3.313 5.891 ( -0.353 0.000 10.830) 10.836 5.978 ( -2.078 0.000 7.993) 8.259 6.280 ( 3.854 0.000 7.305) 8.259 6.534 ( -1.292 0.000 1.694) 2.130 ======================= Grid point 197 (66/147) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 6.206 0.000 10.827) 12.480 1.257 ( -7.297 0.000 7.698) 10.607 1.444 ( 2.588 0.000 14.825) 15.049 1.496 ( -2.841 0.000 13.352) 13.650 1.636 ( 4.170 0.000 4.227) 5.938 1.688 ( -1.230 0.000 0.955) 1.557 2.080 ( 1.181 0.000 -0.004) 1.181 2.095 ( -0.372 0.000 -0.017) 0.372 2.170 ( 5.959 0.000 8.962) 10.762 2.268 ( -4.281 0.000 9.024) 9.988 2.869 ( -0.195 0.000 3.911) 3.916 2.887 ( -2.083 0.000 5.689) 6.059 4.632 ( 1.955 0.000 12.057) 12.215 4.669 ( -1.944 0.000 11.487) 11.651 4.838 ( 2.181 0.000 5.067) 5.516 4.874 ( -1.688 0.000 4.307) 4.626 5.155 ( 4.723 0.000 1.345) 4.911 5.219 ( -1.736 0.000 0.835) 1.926 5.486 ( 4.098 0.000 0.120) 4.100 5.537 ( -1.169 0.000 1.514) 1.913 5.895 ( 1.019 0.000 10.556) 10.606 5.931 ( -2.614 0.000 9.863) 10.203 6.380 ( 6.189 0.000 3.967) 7.351 6.483 ( -4.330 0.000 1.847) 4.708 ======================= Grid point 200 (67/147) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 0.000 4.545 10.895) 11.806 1.106 ( 0.000 -14.907 18.384) 23.668 1.333 ( 0.000 -8.957 9.410) 12.991 1.539 ( 0.000 2.196 -2.125) 3.056 1.736 ( 0.000 6.759 2.340) 7.152 1.868 ( 0.000 11.762 4.730) 12.678 2.100 ( 0.000 5.059 1.374) 5.242 2.121 ( 0.000 10.657 13.096) 16.884 2.148 ( 0.000 6.282 0.078) 6.282 2.411 ( 0.000 4.451 11.346) 12.188 2.891 ( 0.000 -0.520 0.797) 0.952 2.950 ( 0.000 1.440 5.960) 6.132 4.608 ( 0.000 1.323 9.112) 9.207 4.750 ( 0.000 2.298 9.360) 9.638 4.797 ( 0.000 2.217 3.421) 4.077 4.920 ( 0.000 1.118 3.246) 3.433 5.037 ( 0.000 1.167 -0.362) 1.222 5.159 ( 0.000 -0.275 -0.178) 0.327 5.388 ( 0.000 -0.193 0.568) 0.599 5.525 ( 0.000 -0.632 3.846) 3.898 5.869 ( 0.000 -2.545 10.150) 10.464 5.961 ( 0.000 -3.597 6.129) 7.106 6.202 ( 0.000 -4.092 7.653) 8.679 6.495 ( 0.000 -4.683 1.391) 4.885 ======================= Grid point 201 (68/147) ======================= q-point: ( 0.20 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 1.213 -3.130 14.560) 14.942 1.203 ( 7.752 -6.164 12.938) 16.294 1.281 ( -4.745 -7.684 9.497) 13.105 1.520 ( -2.000 1.921 0.792) 2.885 1.756 ( 1.677 6.726 2.963) 7.538 1.847 ( -1.863 9.933 4.172) 10.934 2.112 ( 1.279 5.233 1.625) 5.627 2.147 ( 1.180 7.829 3.988) 8.865 2.163 ( 2.874 8.434 7.764) 11.818 2.383 ( -2.478 5.135 10.747) 12.166 2.881 ( -0.916 -0.434 1.263) 1.620 2.937 ( -1.649 1.045 5.461) 5.799 4.621 ( 1.305 1.385 9.130) 9.326 4.730 ( -1.675 2.326 8.634) 9.097 4.818 ( 1.670 1.824 4.239) 4.908 4.913 ( -0.827 1.266 3.280) 3.612 5.072 ( 3.869 0.721 0.243) 3.943 5.206 ( 3.151 -0.024 -0.474) 3.187 5.410 ( 2.588 -0.347 0.394) 2.641 5.533 ( 0.649 -0.527 3.200) 3.308 5.862 ( -0.512 -2.692 9.940) 10.310 5.940 ( -2.116 -3.674 7.336) 8.473 6.237 ( 3.863 -4.059 6.237) 8.384 6.486 ( -1.254 -4.642 1.111) 4.935 ======================= Grid point 202 (69/147) ======================= q-point: ( 0.40 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 4.346 -5.346 13.795) 15.420 1.175 ( -5.601 -6.038 11.103) 13.825 1.354 ( 7.178 -1.665 9.047) 11.669 1.462 ( -4.389 0.868 5.237) 6.888 1.786 ( 1.510 6.730 3.579) 7.771 1.814 ( -1.560 7.383 3.508) 8.322 2.139 ( 1.358 5.904 0.664) 6.095 2.154 ( -0.199 6.532 0.163) 6.537 2.246 ( 5.038 7.904 10.228) 13.873 2.328 ( -3.593 6.255 9.775) 12.148 2.869 ( 0.055 -0.115 2.674) 2.677 2.894 ( -2.410 0.451 4.399) 5.036 4.653 ( 2.088 1.628 8.957) 9.340 4.694 ( -2.154 2.048 8.627) 9.125 4.853 ( 2.038 1.312 4.247) 4.890 4.889 ( -1.734 1.265 3.695) 4.273 5.159 ( 4.657 0.502 0.949) 4.779 5.222 ( -1.611 0.264 0.468) 1.698 5.480 ( 4.110 -0.544 0.219) 4.152 5.532 ( -1.209 -0.460 1.497) 1.979 5.862 ( 0.801 -3.053 9.675) 10.176 5.894 ( -2.420 -3.417 8.904) 9.839 6.335 ( 6.063 -4.281 3.318) 8.129 6.436 ( -4.249 -4.516 1.311) 6.338 ======================= Grid point 205 (70/147) ======================= q-point: ( 0.00 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 0.000 -0.410 13.525) 13.531 1.143 ( 0.000 6.504 9.381) 11.415 1.261 ( 0.000 2.334 6.328) 6.745 1.593 ( 0.000 2.982 -1.118) 3.185 1.790 ( 0.000 0.700 -1.603) 1.749 2.022 ( 0.000 3.792 2.177) 4.372 2.241 ( 0.000 9.133 2.533) 9.478 2.348 ( 0.000 13.317 -0.598) 13.330 2.398 ( 0.000 14.877 10.735) 18.346 2.561 ( 0.000 10.233 11.357) 15.287 2.866 ( 0.000 -2.232 -1.353) 2.610 2.977 ( 0.000 0.979 1.472) 1.768 4.611 ( 0.000 -1.424 2.439) 2.825 4.778 ( 0.000 -0.496 3.347) 3.383 4.846 ( 0.000 2.216 1.146) 2.495 4.937 ( 0.000 0.244 3.053) 3.063 5.072 ( 0.000 2.256 -2.154) 3.120 5.157 ( 0.000 0.215 -1.267) 1.285 5.384 ( 0.000 -0.209 0.596) 0.631 5.503 ( 0.000 -1.602 3.221) 3.597 5.808 ( 0.000 -3.270 7.030) 7.753 5.864 ( 0.000 -5.913 5.000) 7.744 6.105 ( 0.000 -4.954 3.871) 6.287 6.368 ( 0.000 -7.772 -0.484) 7.787 ======================= Grid point 206 (71/147) ======================= q-point: ( 0.20 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 2.386 1.133 12.580) 12.855 1.221 ( -3.950 2.775 6.760) 8.306 1.235 ( 8.270 5.178 8.747) 13.104 1.575 ( -1.941 3.202 0.355) 3.761 1.813 ( 2.119 0.835 -0.721) 2.389 1.978 ( -3.881 3.430 2.703) 5.842 2.264 ( 2.120 9.775 1.865) 10.174 2.350 ( 0.082 12.858 -0.348) 12.863 2.420 ( 2.220 14.497 9.939) 17.717 2.542 ( -1.688 10.340 10.566) 14.880 2.858 ( -0.626 -2.057 -1.123) 2.426 2.955 ( -2.405 0.532 1.309) 2.790 4.627 ( 1.695 -1.161 2.609) 3.320 4.763 ( -1.495 0.029 3.192) 3.525 4.853 ( 0.561 1.333 1.730) 2.255 4.933 ( -0.571 0.352 2.818) 2.897 5.099 ( 3.347 2.060 -1.470) 4.196 5.205 ( 3.343 -0.053 -1.614) 3.713 5.401 ( 2.097 -0.470 0.566) 2.222 5.514 ( 0.911 -1.388 2.562) 3.053 5.796 ( -1.039 -3.804 7.127) 8.145 5.847 ( -1.556 -5.175 5.274) 7.551 6.138 ( 3.413 -5.406 3.218) 7.158 6.360 ( -1.074 -7.630 -0.668) 7.734 ======================= Grid point 207 (72/147) ======================= q-point: ( 0.40 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 5.214 2.586 10.481) 11.989 1.129 ( -5.567 3.084 8.248) 10.418 1.396 ( 8.033 4.230 6.673) 11.267 1.515 ( -4.719 3.713 3.547) 6.974 1.856 ( 2.479 1.520 1.067) 3.097 1.908 ( -3.263 2.589 2.455) 4.835 2.308 ( 2.423 10.687 1.028) 11.006 2.343 ( -1.066 11.824 0.021) 11.872 2.468 ( 2.637 13.162 8.880) 16.095 2.509 ( -1.831 11.137 9.069) 14.478 2.855 ( 0.799 -1.433 -0.293) 1.667 2.896 ( -3.318 -0.334 0.772) 3.423 4.670 ( 2.740 -0.515 2.786) 3.941 4.723 ( -2.731 0.142 2.845) 3.946 4.874 ( 1.742 0.424 2.526) 3.097 4.910 ( -1.815 0.420 2.560) 3.166 5.177 ( 4.093 1.322 -0.500) 4.330 5.229 ( -1.048 0.400 -0.818) 1.388 5.463 ( 3.867 -1.233 0.348) 4.074 5.515 ( -1.331 -1.336 1.130) 2.199 5.788 ( 0.577 -4.066 6.950) 8.073 5.814 ( -1.843 -4.088 6.041) 7.523 6.224 ( 5.407 -6.461 1.260) 8.519 6.316 ( -3.885 -7.236 -0.403) 8.223 ======================= Grid point 210 (73/147) ======================= q-point: ( 0.00 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 0.000 14.698 2.258) 14.870 1.277 ( 0.000 6.803 6.671) 9.528 1.417 ( 0.000 12.304 1.141) 12.357 1.653 ( 0.000 3.044 -0.354) 3.065 1.807 ( 0.000 1.482 -2.884) 3.243 2.053 ( 0.000 0.204 0.353) 0.408 2.438 ( 0.000 9.386 1.976) 9.592 2.643 ( 0.000 14.664 0.079) 14.664 2.657 ( 0.000 10.635 5.478) 11.963 2.787 ( 0.000 11.822 8.190) 14.382 2.807 ( 0.000 -2.617 -5.178) 5.802 2.989 ( 0.000 0.627 -5.370) 5.406 4.553 ( 0.000 -3.870 -3.420) 5.165 4.712 ( 0.000 -5.771 -0.731) 5.817 4.868 ( 0.000 -0.233 -0.908) 0.938 4.923 ( 0.000 -1.610 2.836) 3.262 5.120 ( 0.000 2.532 -3.384) 4.226 5.170 ( 0.000 0.900 -3.714) 3.821 5.379 ( 0.000 -0.538 -0.448) 0.700 5.463 ( 0.000 -2.311 1.020) 2.526 5.737 ( 0.000 -6.600 2.557) 7.078 5.746 ( 0.000 -2.932 1.862) 3.474 6.021 ( 0.000 -3.430 -0.108) 3.432 6.202 ( 0.000 -8.546 -3.340) 9.176 ======================= Grid point 211 (74/147) ======================= q-point: ( 0.20 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 2.958 14.353 2.248) 14.826 1.351 ( 6.614 6.316 6.096) 10.991 1.384 ( -3.139 12.268 1.419) 12.743 1.641 ( -1.323 3.433 0.697) 3.745 1.831 ( 2.309 1.498 -2.195) 3.521 2.014 ( -3.484 0.967 0.534) 3.655 2.470 ( 2.925 9.611 1.439) 10.149 2.622 ( -1.474 12.103 2.336) 12.414 2.685 ( 2.102 12.084 3.053) 12.639 2.766 ( -1.899 11.505 7.528) 13.879 2.806 ( 0.060 -1.895 -5.147) 5.485 2.962 ( -2.830 0.752 -5.284) 6.041 4.574 ( 2.110 -3.774 -3.086) 5.312 4.709 ( -0.437 -5.158 -0.865) 5.248 4.861 ( -0.746 -0.612 -0.388) 1.040 4.920 ( -0.503 -1.704 2.616) 3.163 5.148 ( 2.926 2.573 -3.365) 5.148 5.203 ( 2.646 -0.146 -3.482) 4.376 5.391 ( 1.468 -0.668 -0.386) 1.659 5.479 ( 1.235 -2.068 0.308) 2.428 5.709 ( -1.438 -5.078 2.524) 5.850 5.755 ( -0.017 -3.789 2.335) 4.451 6.040 ( 2.000 -4.267 -0.611) 4.752 6.199 ( -0.667 -8.290 -3.448) 9.004 ======================= Grid point 212 (75/147) ======================= q-point: ( 0.40 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 5.198 13.579 2.012) 14.679 1.299 ( -5.178 12.729 1.630) 13.838 1.491 ( 7.043 5.112 5.094) 10.084 1.595 ( -3.934 4.167 2.999) 6.468 1.883 ( 3.150 1.773 -0.859) 3.716 1.946 ( -3.577 1.802 0.189) 4.010 2.530 ( 3.319 10.070 1.312) 10.684 2.586 ( -2.531 10.655 1.930) 11.120 2.720 ( 1.248 11.110 3.983) 11.868 2.736 ( -1.000 10.817 5.897) 12.360 2.824 ( 2.340 -0.068 -5.596) 6.066 2.891 ( -4.315 1.073 -5.382) 6.981 4.626 ( 3.255 -3.610 -2.478) 5.456 4.683 ( -2.506 -3.966 -1.788) 5.021 4.862 ( 1.203 -1.500 1.143) 2.237 4.896 ( -1.929 -1.766 1.919) 3.243 5.207 ( 2.706 1.373 -2.785) 4.119 5.233 ( 0.080 -0.139 -2.940) 2.944 5.434 ( 2.909 -1.563 -0.557) 3.348 5.481 ( -1.503 -2.034 -0.620) 2.603 5.710 ( 1.578 -3.727 2.900) 4.979 5.743 ( -1.369 -3.126 2.604) 4.293 6.095 ( 3.817 -6.177 -2.071) 7.551 6.165 ( -3.064 -7.608 -3.260) 8.826 ======================= Grid point 215 (76/147) ======================= q-point: ( 0.00 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 0.000 6.252 3.153) 7.002 1.427 ( 0.000 16.487 -4.575) 17.109 1.678 ( 0.000 11.139 -1.932) 11.305 1.715 ( 0.000 3.239 -0.818) 3.341 1.865 ( 0.000 5.588 -5.290) 7.695 2.069 ( 0.000 2.630 -2.705) 3.772 2.542 ( 0.000 -0.131 -1.621) 1.627 2.704 ( 0.000 -3.148 -1.208) 3.372 2.821 ( 0.000 6.176 1.798) 6.432 2.961 ( 0.000 11.329 -5.982) 12.811 2.998 ( 0.000 8.605 2.759) 9.036 3.038 ( 0.000 5.581 -11.744) 13.003 4.492 ( 0.000 -1.315 -8.048) 8.154 4.592 ( 0.000 -5.006 -3.154) 5.917 4.840 ( 0.000 -2.166 -2.033) 2.970 4.879 ( 0.000 -2.556 2.478) 3.560 5.177 ( 0.000 3.259 -3.969) 5.136 5.181 ( 0.000 -0.028 -6.155) 6.155 5.349 ( 0.000 -2.906 -3.315) 4.409 5.414 ( 0.000 -2.613 -2.889) 3.895 5.606 ( 0.000 -6.492 -1.091) 6.583 5.687 ( 0.000 -3.291 -3.174) 4.572 5.962 ( 0.000 -2.741 -2.324) 3.594 6.041 ( 0.000 -7.381 -5.940) 9.474 ======================= Grid point 216 (77/147) ======================= q-point: ( 0.20 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 2.300 12.320 -1.629) 12.638 1.485 ( 5.106 8.859 0.419) 10.234 1.637 ( -3.551 10.356 -1.921) 11.115 1.714 ( -0.728 4.090 -0.149) 4.156 1.893 ( 2.693 5.864 -4.920) 8.114 2.049 ( -1.865 3.671 -2.884) 5.027 2.570 ( 2.512 -0.768 -1.854) 3.215 2.685 ( -1.593 -2.412 -0.935) 3.038 2.842 ( 1.717 5.827 1.609) 6.284 2.946 ( -1.883 8.830 -3.606) 9.722 2.979 ( -1.056 10.415 -2.086) 10.674 3.031 ( -0.921 6.744 -9.747) 11.888 4.511 ( 1.960 -1.564 -7.499) 7.907 4.600 ( 0.631 -4.528 -3.461) 5.734 4.834 ( -0.803 -1.677 -1.762) 2.561 4.872 ( -0.598 -2.749 2.343) 3.662 5.190 ( 1.435 0.163 -4.452) 4.680 5.200 ( 1.500 1.100 -5.185) 5.508 5.361 ( 1.254 -2.865 -3.415) 4.631 5.436 ( 1.668 -2.176 -3.645) 4.561 5.599 ( 0.070 -5.757 -1.248) 5.891 5.690 ( 0.275 -3.053 -1.827) 3.569 5.965 ( 0.362 -3.501 -3.180) 4.743 6.042 ( -0.207 -7.214 -6.059) 9.424 ======================= Grid point 217 (78/147) ======================= q-point: ( 0.40 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 3.815 12.735 -2.596) 13.545 1.555 ( -2.789 10.284 -2.099) 10.860 1.599 ( 4.266 6.391 1.685) 7.867 1.678 ( -3.222 4.206 1.213) 5.436 1.951 ( 3.256 5.975 -4.132) 7.961 2.007 ( -2.646 5.251 -3.389) 6.787 2.618 ( 2.365 -1.861 -1.736) 3.474 2.655 ( -1.696 -2.135 -1.003) 2.905 2.869 ( 1.198 6.432 0.653) 6.575 2.900 ( -2.361 7.180 -0.778) 7.598 2.980 ( 1.039 10.534 -6.627) 12.488 3.006 ( -1.559 8.840 -8.155) 12.127 4.558 ( 2.784 -2.194 -6.323) 7.249 4.598 ( -1.173 -3.345 -4.793) 5.962 4.826 ( 0.472 -1.737 -0.106) 1.803 4.851 ( -1.660 -2.408 1.327) 3.212 5.217 ( 1.065 -1.270 -4.391) 4.693 5.222 ( 0.549 -0.268 -4.524) 4.565 5.393 ( 2.209 -3.006 -3.919) 5.411 5.435 ( -1.808 -2.806 -4.470) 5.579 5.639 ( 3.603 -3.196 -0.241) 4.823 5.687 ( -1.075 -2.341 -0.244) 2.587 5.982 ( 1.665 -5.347 -5.158) 7.614 6.021 ( -2.035 -6.767 -6.189) 9.393 ======================= Grid point 220 (79/147) ======================= q-point: ( 0.00 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 0.000 5.005 -0.168) 5.008 1.664 ( 0.000 5.792 -5.196) 7.781 1.779 ( 0.000 3.058 -2.033) 3.672 1.781 ( 0.000 1.846 -2.610) 3.197 2.066 ( 0.000 12.208 -8.437) 14.840 2.195 ( 0.000 9.645 -7.699) 12.341 2.475 ( 0.000 -4.793 -7.536) 8.931 2.632 ( 0.000 -4.280 -4.527) 6.230 2.919 ( 0.000 4.241 -1.063) 4.372 3.090 ( 0.000 3.054 -10.583) 11.015 3.113 ( 0.000 3.117 -2.188) 3.809 3.179 ( 0.000 4.947 -7.197) 8.733 4.522 ( 0.000 3.656 -9.040) 9.752 4.562 ( 0.000 3.431 -6.515) 7.363 4.793 ( 0.000 -2.731 -1.994) 3.382 4.847 ( 0.000 0.001 -0.397) 0.397 5.164 ( 0.000 -1.693 -7.461) 7.651 5.236 ( 0.000 -2.014 -8.208) 8.452 5.265 ( 0.000 -0.818 -4.082) 4.163 5.361 ( 0.000 -2.582 -7.755) 8.173 5.485 ( 0.000 -5.443 -5.323) 7.614 5.608 ( 0.000 -4.665 -5.386) 7.126 5.908 ( 0.000 -2.659 -3.121) 4.100 5.919 ( 0.000 -4.701 -6.207) 7.786 ======================= Grid point 221 (80/147) ======================= q-point: ( 0.20 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 3.714 4.497 -0.337) 5.842 1.670 ( 0.618 5.001 -4.694) 6.886 1.753 ( -1.767 3.558 -2.460) 4.672 1.780 ( -0.940 2.096 -1.890) 2.975 2.089 ( 2.240 11.989 -8.548) 14.893 2.191 ( -0.498 10.020 -7.806) 12.712 2.497 ( 2.030 -4.759 -7.636) 9.224 2.621 ( -1.150 -3.943 -4.678) 6.225 2.935 ( 1.571 3.889 -1.295) 4.389 3.067 ( -2.222 3.828 -5.839) 7.327 3.115 ( 0.229 3.190 -6.184) 6.962 3.171 ( -0.806 4.739 -7.491) 8.901 4.537 ( 1.507 3.932 -9.201) 10.119 4.574 ( 1.097 2.870 -6.109) 6.838 4.804 ( 0.742 -1.898 -2.127) 2.946 4.834 ( -1.168 -0.141 -0.225) 1.198 5.164 ( 0.235 -2.016 -7.157) 7.439 5.227 ( -1.003 -0.017 -6.291) 6.371 5.269 ( 0.988 -5.493 -6.358) 8.460 5.387 ( 0.215 -3.317 -8.530) 9.154 5.500 ( 3.438 -3.177 -4.454) 6.461 5.630 ( 2.003 -3.074 -4.282) 5.638 5.895 ( -1.101 -3.536 -4.200) 5.600 5.920 ( -0.429 -4.894 -6.162) 7.881 ======================= Grid point 222 (81/147) ======================= q-point: ( 0.40 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 4.333 4.058 -1.070) 6.032 1.684 ( 0.298 3.970 -3.528) 5.320 1.722 ( -1.007 4.130 -2.167) 4.772 1.747 ( -2.428 2.171 -1.586) 3.623 2.137 ( 2.555 11.442 -8.438) 14.445 2.174 ( -1.422 10.766 -8.093) 13.544 2.541 ( 2.620 -4.372 -7.194) 8.816 2.589 ( -2.301 -3.878 -5.775) 7.327 2.971 ( 2.193 3.909 -1.886) 4.863 3.017 ( -2.808 4.301 -2.925) 5.911 3.126 ( 1.089 3.725 -7.741) 8.659 3.151 ( -1.322 4.236 -7.815) 8.987 4.571 ( 1.788 3.716 -8.504) 9.451 4.589 ( 0.068 2.897 -6.797) 7.389 4.808 ( -0.056 -0.204 -1.962) 1.974 4.815 ( -0.762 -0.829 -0.076) 1.129 5.179 ( 1.264 -2.300 -6.399) 6.916 5.205 ( -1.359 -1.415 -5.766) 6.090 5.301 ( 2.332 -6.210 -7.987) 10.383 5.352 ( -2.916 -5.710 -8.626) 10.748 5.604 ( 5.737 -0.014 -2.749) 6.361 5.660 ( 0.132 -0.317 -2.214) 2.240 5.877 ( -0.316 -5.330 -6.317) 8.271 5.896 ( -1.863 -5.807 -7.068) 9.335 ======================= Grid point 225 (82/147) ======================= q-point: ( 0.00 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 0.000 3.896 -2.485) 4.621 1.674 ( 0.000 -2.528 -3.669) 4.456 1.822 ( 0.000 1.543 -3.702) 4.010 1.825 ( 0.000 1.250 -3.180) 3.417 2.271 ( 0.000 7.625 -10.551) 13.018 2.383 ( 0.000 -4.538 -10.369) 11.319 2.392 ( 0.000 8.956 -10.283) 13.636 2.535 ( 0.000 -5.668 -8.862) 10.519 3.010 ( 0.000 5.035 -3.197) 5.964 3.094 ( 0.000 -2.505 -7.377) 7.791 3.153 ( 0.000 1.894 -5.555) 5.869 3.200 ( 0.000 -1.974 -6.369) 6.668 4.616 ( 0.000 5.787 -5.623) 8.069 4.713 ( 0.000 9.508 -9.288) 13.292 4.724 ( 0.000 -4.490 -3.464) 5.671 4.850 ( 0.000 -2.150 -4.307) 4.814 5.115 ( 0.000 -4.269 -10.901) 11.707 5.117 ( 0.000 -2.620 -8.438) 8.836 5.313 ( 0.000 0.826 -8.657) 8.696 5.320 ( 0.000 -1.170 -11.457) 11.517 5.426 ( 0.000 1.150 -5.881) 5.993 5.506 ( 0.000 -5.310 -4.973) 7.275 5.860 ( 0.000 -1.239 -4.501) 4.669 5.864 ( 0.000 -1.496 -3.431) 3.743 ======================= Grid point 226 (83/147) ======================= q-point: ( 0.20 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 2.598 3.205 -2.532) 4.841 1.685 ( 1.202 -1.780 -3.631) 4.218 1.807 ( -1.480 1.571 -3.558) 4.162 1.813 ( -1.442 0.913 -3.201) 3.628 2.293 ( 2.141 7.710 -10.690) 13.353 2.389 ( -0.142 8.128 -10.456) 13.244 2.407 ( 2.138 -3.702 -10.283) 11.136 2.531 ( -0.614 -5.415 -8.895) 10.431 3.019 ( 0.947 4.708 -3.470) 5.925 3.096 ( 0.233 -1.741 -6.798) 7.021 3.142 ( -1.081 1.564 -5.331) 5.659 3.190 ( -1.067 -2.020 -6.411) 6.806 4.637 ( 2.092 5.814 -5.942) 8.572 4.700 ( -0.146 5.993 -7.757) 9.803 4.757 ( 1.907 -1.307 -4.286) 4.870 4.838 ( -1.244 -1.795 -4.342) 4.860 5.116 ( 0.509 -2.248 -9.280) 9.562 5.134 ( 1.490 -4.280 -10.095) 11.065 5.250 ( -3.699 0.955 -8.108) 8.963 5.301 ( -3.191 -4.224 -10.595) 11.844 5.498 ( 6.684 2.386 -6.084) 9.348 5.563 ( 5.120 -3.593 -5.594) 8.391 5.841 ( -2.039 -1.284 -4.180) 4.825 5.851 ( -1.673 -2.119 -4.208) 4.999 ======================= Grid point 227 (84/147) ======================= q-point: ( 0.40 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 3.899 2.041 -2.626) 5.125 1.720 ( 2.386 -0.070 -3.620) 4.336 1.768 ( -2.859 1.030 -2.843) 4.161 1.772 ( -2.624 0.566 -3.447) 4.369 2.339 ( 2.483 7.988 -10.736) 13.610 2.376 ( -1.355 8.552 -10.497) 13.607 2.457 ( 2.905 -4.465 -10.200) 11.507 2.506 ( -2.123 -4.831 -9.445) 10.819 3.047 ( 2.093 4.232 -3.985) 6.178 3.088 ( -1.759 3.189 -4.815) 6.037 3.132 ( 0.816 -2.420 -6.091) 6.605 3.161 ( -1.859 -2.460 -6.345) 7.055 4.680 ( 2.125 6.277 -6.730) 9.445 4.702 ( -0.141 6.922 -7.529) 10.228 4.784 ( 1.118 -2.514 -3.558) 4.498 4.809 ( -1.641 -1.801 -4.145) 4.808 5.138 ( 1.935 -1.024 -8.805) 9.073 5.171 ( 1.687 -3.435 -10.095) 10.796 5.190 ( -2.011 -1.424 -8.375) 8.730 5.235 ( -3.570 -4.940 -10.270) 11.942 5.633 ( 6.876 2.529 -5.079) 8.914 5.666 ( 4.724 0.141 -4.636) 6.620 5.783 ( -3.610 -3.020 -5.259) 7.058 5.798 ( -3.799 -3.721 -5.267) 7.485 ======================= Grid point 260 (85/147) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 0.000 0.000 7.896) 7.896 1.516 ( 0.000 0.000 2.082) 2.082 1.581 ( 0.000 0.000 -2.937) 2.937 1.667 ( 0.000 0.000 11.216) 11.216 1.677 ( 0.000 0.000 2.733) 2.733 1.780 ( 0.000 0.000 9.966) 9.966 2.036 ( 0.000 0.000 -1.220) 1.220 2.099 ( 0.000 0.000 0.324) 0.324 2.282 ( 0.000 0.000 14.305) 14.305 2.596 ( 0.000 0.000 11.782) 11.782 2.891 ( 0.000 0.000 -1.632) 1.632 3.051 ( 0.000 0.000 3.569) 3.569 4.813 ( 0.000 0.000 9.678) 9.678 4.868 ( 0.000 0.000 4.969) 4.969 4.937 ( 0.000 0.000 9.045) 9.045 4.984 ( 0.000 0.000 4.288) 4.288 5.046 ( 0.000 0.000 1.805) 1.805 5.172 ( 0.000 0.000 0.630) 0.630 5.438 ( 0.000 0.000 3.890) 3.890 5.589 ( 0.000 0.000 2.020) 2.020 6.103 ( 0.000 0.000 9.405) 9.405 6.121 ( 0.000 0.000 5.965) 5.965 6.395 ( 0.000 0.000 5.888) 5.888 6.571 ( 0.000 0.000 0.680) 0.680 ======================= Grid point 261 (86/147) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 4.927 0.000 7.987) 9.384 1.472 ( -3.551 0.000 3.970) 5.327 1.617 ( 2.782 0.000 -2.288) 3.602 1.674 ( 0.734 0.000 11.032) 11.056 1.677 ( -0.023 0.000 1.215) 1.215 1.764 ( -1.610 0.000 9.939) 10.068 2.048 ( 1.132 0.000 -1.074) 1.561 2.098 ( -0.132 0.000 0.052) 0.142 2.313 ( 3.166 0.000 13.522) 13.888 2.556 ( -3.699 0.000 11.730) 12.299 2.893 ( 0.352 0.000 -1.014) 1.073 3.030 ( -2.401 0.000 2.993) 3.837 4.822 ( 0.820 0.000 9.424) 9.460 4.866 ( -0.242 0.000 5.776) 5.781 4.943 ( 0.580 0.000 8.240) 8.260 4.981 ( -0.307 0.000 4.564) 4.574 5.094 ( 4.724 0.000 2.101) 5.170 5.219 ( 3.796 0.000 1.051) 3.939 5.444 ( 0.969 0.000 2.699) 2.868 5.583 ( -0.743 0.000 1.402) 1.587 6.087 ( -0.862 0.000 8.478) 8.521 6.124 ( -0.438 0.000 6.992) 7.006 6.411 ( 1.845 0.000 5.493) 5.795 6.561 ( -1.155 0.000 0.944) 1.492 ======================= Grid point 262 (87/147) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 217 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 5.045 0.000 8.048) 9.498 1.402 ( -3.966 0.000 6.874) 7.936 1.660 ( 1.534 0.000 -1.712) 2.299 1.675 ( -0.288 0.000 -0.915) 0.959 1.695 ( 1.509 0.000 10.577) 10.684 1.729 ( -2.009 0.000 10.122) 10.320 2.072 ( 1.275 0.000 -0.834) 1.524 2.091 ( -0.698 0.000 -0.465) 0.838 2.390 ( 4.786 0.000 12.073) 12.987 2.478 ( -4.502 0.000 11.475) 12.327 2.913 ( 1.976 0.000 0.544) 2.049 2.968 ( -3.682 0.000 2.010) 4.195 4.840 ( 1.059 0.000 8.661) 8.726 4.857 ( -0.714 0.000 7.369) 7.403 4.957 ( 0.863 0.000 6.654) 6.710 4.972 ( -0.683 0.000 5.357) 5.401 5.194 ( 5.162 0.000 2.712) 5.831 5.256 ( -0.799 0.000 2.738) 2.852 5.488 ( 3.634 0.000 0.046) 3.635 5.553 ( -2.718 0.000 0.105) 2.720 6.083 ( 0.492 0.000 8.155) 8.169 6.103 ( -1.448 0.000 7.614) 7.751 6.463 ( 3.428 0.000 3.970) 5.245 6.524 ( -2.834 0.000 2.050) 3.498 ======================= Grid point 265 (88/147) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 0.000 3.538 7.321) 8.131 1.406 ( 0.000 -11.624 10.931) 15.957 1.501 ( 0.000 -8.146 6.810) 10.617 1.535 ( 0.000 1.888 1.557) 2.447 1.738 ( 0.000 2.441 1.298) 2.765 1.957 ( 0.000 8.450 3.852) 9.287 2.109 ( 0.000 6.990 -0.763) 7.032 2.159 ( 0.000 5.986 0.668) 6.024 2.380 ( 0.000 8.678 11.984) 14.796 2.639 ( 0.000 4.412 11.284) 12.116 2.875 ( 0.000 -1.713 -2.092) 2.704 3.036 ( 0.000 -1.505 2.483) 2.904 4.786 ( 0.000 -2.899 8.251) 8.745 4.870 ( 0.000 0.171 3.852) 3.855 4.922 ( 0.000 -1.594 7.690) 7.854 4.987 ( 0.000 0.217 3.383) 3.390 5.046 ( 0.000 0.023 1.400) 1.400 5.162 ( 0.000 -1.001 0.237) 1.029 5.432 ( 0.000 -0.572 3.496) 3.542 5.580 ( 0.000 -0.972 1.787) 2.034 6.056 ( 0.000 -4.618 8.407) 9.592 6.076 ( 0.000 -4.427 5.446) 7.019 6.330 ( 0.000 -6.237 5.163) 8.096 6.512 ( 0.000 -5.794 0.212) 5.798 ======================= Grid point 266 (89/147) ======================= q-point: ( 0.20 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 3.708 1.832 8.311) 9.284 1.432 ( 1.147 -7.523 8.607) 11.489 1.455 ( -1.654 -6.418 8.168) 10.519 1.558 ( 0.744 -1.671 2.582) 3.164 1.766 ( 2.696 3.199 1.239) 4.363 1.929 ( -2.629 7.701 3.686) 8.933 2.121 ( 1.097 7.006 -0.637) 7.120 2.159 ( 0.015 6.107 0.420) 6.121 2.402 ( 2.343 8.101 11.484) 14.248 2.603 ( -3.341 4.718 11.013) 12.438 2.876 ( 0.263 -1.813 -1.525) 2.384 3.014 ( -2.491 -1.597 2.036) 3.592 4.796 ( 1.039 -2.679 8.077) 8.573 4.864 ( -0.689 -0.301 4.896) 4.954 4.931 ( 0.813 -1.259 6.717) 6.882 4.982 ( -0.492 0.050 3.590) 3.624 5.092 ( 4.634 -0.166 1.731) 4.949 5.209 ( 3.814 -1.006 0.490) 3.975 5.440 ( 1.052 -0.475 2.471) 2.727 5.576 ( -0.640 -0.853 1.183) 1.593 6.041 ( -0.940 -4.467 7.733) 8.979 6.072 ( -0.783 -5.042 6.226) 8.050 6.349 ( 2.142 -5.911 4.783) 7.899 6.503 ( -1.106 -5.737 0.457) 5.860 ======================= Grid point 267 (90/147) ======================= q-point: ( 0.40 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 3.651 -1.353 9.846) 10.588 1.382 ( -3.318 -2.948 9.267) 10.275 1.507 ( 3.395 -5.556 6.123) 8.938 1.552 ( -1.373 -2.861 3.579) 4.784 1.821 ( 2.940 4.715 1.910) 5.876 1.875 ( -2.928 6.261 3.050) 7.554 2.143 ( 1.041 6.866 -0.492) 6.962 2.156 ( -0.393 6.487 -0.119) 6.500 2.461 ( 3.785 6.690 10.554) 13.057 2.534 ( -3.885 5.418 10.391) 12.345 2.894 ( 1.991 -1.899 -0.089) 2.753 2.951 ( -3.786 -1.763 1.232) 4.354 4.820 ( 1.437 -2.115 7.488) 7.912 4.846 ( -1.248 -1.280 6.415) 6.659 4.949 ( 1.112 -0.781 5.305) 5.476 4.969 ( -0.933 -0.343 4.248) 4.363 5.191 ( 5.020 -0.373 2.230) 5.506 5.248 ( -0.561 -0.795 2.053) 2.272 5.483 ( 3.561 -0.479 0.049) 3.593 5.547 ( -2.636 -0.650 -0.030) 2.715 6.033 ( 0.232 -4.791 7.375) 8.798 6.049 ( -1.345 -5.198 6.840) 8.695 6.405 ( 3.518 -5.635 3.346) 7.438 6.466 ( -2.807 -5.641 1.512) 6.479 ======================= Grid point 270 (91/147) ======================= q-point: ( 0.00 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 0.000 -5.429 14.489) 15.473 1.295 ( 0.000 4.999 6.200) 7.965 1.408 ( 0.000 -0.746 7.849) 7.885 1.584 ( 0.000 2.829 0.381) 2.855 1.758 ( 0.000 0.183 -0.632) 0.658 2.063 ( 0.000 2.406 2.084) 3.183 2.280 ( 0.000 9.217 0.145) 9.218 2.338 ( 0.000 11.940 -0.781) 11.965 2.573 ( 0.000 9.689 7.147) 12.040 2.764 ( 0.000 7.576 8.850) 11.650 2.822 ( 0.000 -3.588 -2.608) 4.435 2.986 ( 0.000 -3.698 -0.250) 3.707 4.695 ( 0.000 -6.204 5.361) 8.199 4.865 ( 0.000 -4.443 4.959) 6.658 4.868 ( 0.000 -0.577 1.152) 1.289 4.987 ( 0.000 -0.448 1.760) 1.817 5.050 ( 0.000 0.434 -0.021) 0.435 5.134 ( 0.000 -1.720 -1.133) 2.060 5.413 ( 0.000 -1.473 2.124) 2.585 5.543 ( 0.000 -2.940 0.926) 3.083 5.931 ( 0.000 -7.609 5.274) 9.258 5.952 ( 0.000 -7.819 3.885) 8.731 6.174 ( 0.000 -8.470 3.060) 9.006 6.351 ( 0.000 -9.960 -1.204) 10.033 ======================= Grid point 271 (92/147) ======================= q-point: ( 0.20 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 1.022 -3.150 13.379) 13.783 1.379 ( 4.396 1.869 6.640) 8.180 1.381 ( -0.144 0.746 8.237) 8.272 1.586 ( -0.056 2.807 0.846) 2.932 1.796 ( 3.608 0.381 -0.104) 3.630 2.025 ( -3.572 2.245 2.309) 4.809 2.294 ( 1.312 9.504 -0.044) 9.594 2.340 ( 0.157 11.890 -0.854) 11.922 2.586 ( 1.402 9.337 6.812) 11.642 2.731 ( -3.014 7.463 8.128) 11.439 2.820 ( 0.072 -3.608 -2.092) 4.171 2.963 ( -2.596 -3.659 -0.289) 4.496 4.711 ( 1.667 -5.829 5.277) 8.038 4.838 ( -1.828 -3.021 3.659) 5.085 4.895 ( 1.542 -2.095 2.728) 3.769 4.979 ( -0.873 -0.580 1.685) 1.985 5.089 ( 4.230 -0.013 0.384) 4.247 5.179 ( 3.640 -1.966 -1.139) 4.291 5.423 ( 1.223 -1.347 1.536) 2.381 5.543 ( -0.287 -2.695 0.382) 2.738 5.919 ( -0.983 -7.699 5.288) 9.391 5.938 ( -1.224 -7.723 3.967) 8.768 6.198 ( 2.337 -8.635 2.724) 9.351 6.344 ( -0.927 -9.822 -1.022) 9.918 ======================= Grid point 272 (93/147) ======================= q-point: ( 0.40 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 3.118 -1.895 12.396) 12.922 1.323 ( -3.361 -0.883 10.595) 11.150 1.501 ( 5.449 3.108 4.139) 7.516 1.570 ( -2.006 3.012 2.072) 4.170 1.872 ( 4.252 0.987 1.181) 4.522 1.950 ( -4.184 1.742 2.201) 5.039 2.321 ( 1.402 10.396 -0.494) 10.501 2.339 ( -0.450 11.459 -0.878) 11.501 2.622 ( 2.339 8.430 6.355) 10.813 2.672 ( -3.054 7.567 6.891) 10.680 2.837 ( 2.035 -3.728 -1.072) 4.380 2.897 ( -3.990 -3.645 -0.419) 5.420 4.751 ( 2.440 -4.917 4.887) 7.349 4.797 ( -2.455 -3.822 4.224) 6.203 4.925 ( 1.695 -1.724 2.549) 3.513 4.956 ( -1.522 -1.098 2.017) 2.756 5.179 ( 4.339 -0.836 0.637) 4.464 5.222 ( 0.110 -1.861 0.052) 1.865 5.465 ( 3.187 -1.553 -0.124) 3.548 5.521 ( -2.264 -2.188 -0.520) 3.191 5.907 ( -0.121 -7.632 5.017) 9.134 5.916 ( -0.994 -7.384 4.334) 8.620 6.253 ( 3.359 -9.162 1.480) 9.870 6.311 ( -2.625 -9.562 -0.136) 9.916 ======================= Grid point 275 (94/147) ======================= q-point: ( 0.00 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 0.000 5.067 9.812) 11.043 1.392 ( 0.000 4.545 4.948) 6.719 1.477 ( 0.000 7.227 4.532) 8.530 1.641 ( 0.000 2.767 -0.719) 2.859 1.762 ( 0.000 0.441 -1.332) 1.404 2.071 ( 0.000 -1.022 1.740) 2.018 2.445 ( 0.000 5.856 -3.259) 6.702 2.594 ( 0.000 11.922 -5.336) 13.062 2.740 ( 0.000 6.822 3.115) 7.500 2.756 ( 0.000 -0.885 0.819) 1.206 2.887 ( 0.000 -6.226 -4.057) 7.431 2.912 ( 0.000 6.734 4.410) 8.050 4.549 ( 0.000 -8.017 2.561) 8.416 4.741 ( 0.000 -7.792 3.332) 8.475 4.842 ( 0.000 -2.160 -1.581) 2.677 4.963 ( 0.000 -1.962 0.787) 2.114 5.066 ( 0.000 1.218 -2.067) 2.399 5.098 ( 0.000 -1.849 -3.465) 3.928 5.367 ( 0.000 -3.335 -0.618) 3.392 5.457 ( 0.000 -5.759 -1.524) 5.957 5.771 ( 0.000 -7.922 0.878) 7.970 5.775 ( 0.000 -9.702 1.358) 9.797 6.024 ( 0.000 -6.262 0.291) 6.269 6.136 ( 0.000 -11.127 -3.232) 11.587 ======================= Grid point 276 (95/147) ======================= q-point: ( 0.20 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 2.225 5.350 9.091) 10.781 1.443 ( -1.635 6.121 4.707) 7.893 1.463 ( 4.856 4.830 4.853) 8.394 1.646 ( 0.313 3.081 -0.098) 3.098 1.800 ( 3.718 0.366 -0.592) 3.782 2.037 ( -3.306 -0.552 1.951) 3.878 2.468 ( 2.344 6.390 -3.634) 7.716 2.596 ( 0.052 12.291 -5.102) 13.308 2.726 ( -0.997 1.015 1.864) 2.344 2.760 ( 0.002 2.807 0.447) 2.842 2.857 ( -2.355 -1.595 -0.906) 2.985 2.896 ( -1.930 3.393 2.285) 4.523 4.573 ( 2.375 -7.732 2.575) 8.489 4.732 ( -1.219 -7.245 2.821) 7.870 4.850 ( 0.901 -2.591 -0.682) 2.826 4.953 ( -1.131 -2.039 0.517) 2.388 5.094 ( 3.157 0.530 -2.047) 3.800 5.135 ( 2.949 -2.371 -3.369) 5.067 5.379 ( 1.298 -3.261 -0.723) 3.584 5.462 ( 0.243 -5.457 -1.903) 5.784 5.749 ( -0.851 -8.823 1.616) 9.010 5.786 ( 0.111 -7.553 0.913) 7.609 6.033 ( 0.951 -7.387 -0.141) 7.449 6.132 ( -0.641 -10.957 -3.204) 11.434 ======================= Grid point 277 (96/147) ======================= q-point: ( 0.40 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 4.164 5.774 7.755) 10.527 1.379 ( -4.090 6.205 6.164) 9.656 1.574 ( 5.155 3.693 3.272) 7.136 1.637 ( -1.656 3.427 1.327) 4.031 1.881 ( 4.623 0.339 0.872) 4.717 1.964 ( -4.268 0.139 1.863) 4.659 2.524 ( 3.459 8.313 -3.837) 9.788 2.581 ( -2.088 11.765 -4.140) 12.646 2.720 ( 0.764 -2.922 -0.974) 3.174 2.747 ( -1.473 0.029 -1.842) 2.358 2.828 ( -0.235 3.325 2.159) 3.971 2.851 ( -2.376 3.819 2.492) 5.142 4.629 ( 3.421 -7.091 2.412) 8.234 4.691 ( -3.042 -6.691 2.244) 7.685 4.879 ( 2.113 -2.898 0.431) 3.612 4.921 ( -2.204 -2.419 0.447) 3.302 5.157 ( 2.712 -1.329 -2.135) 3.699 5.176 ( 0.860 -2.650 -2.747) 3.912 5.414 ( 2.272 -3.753 -1.351) 4.590 5.452 ( -1.445 -4.778 -2.071) 5.404 5.754 ( 1.307 -7.104 1.644) 7.408 5.779 ( -0.949 -6.235 1.116) 6.405 6.061 ( 2.105 -9.583 -1.414) 9.913 6.105 ( -2.211 -10.677 -2.730) 11.240 ======================= Grid point 280 (97/147) ======================= q-point: ( 0.00 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 0.000 10.381 1.036) 10.432 1.471 ( 0.000 3.386 3.149) 4.623 1.652 ( 0.000 8.182 -0.872) 8.228 1.693 ( 0.000 2.562 -1.419) 2.928 1.793 ( 0.000 3.791 -1.764) 4.181 2.047 ( 0.000 -0.655 0.717) 0.971 2.439 ( 0.000 -5.637 -9.274) 10.852 2.694 ( 0.000 -3.402 1.084) 3.571 2.778 ( 0.000 0.269 -13.329) 13.331 2.840 ( 0.000 3.355 0.356) 3.374 2.902 ( 0.000 10.811 -1.369) 10.897 3.014 ( 0.000 3.211 -0.991) 3.360 4.405 ( 0.000 -5.479 -0.634) 5.516 4.585 ( 0.000 -6.836 2.325) 7.221 4.786 ( 0.000 -3.272 -3.334) 4.672 4.911 ( 0.000 -3.088 0.313) 3.104 5.062 ( 0.000 -1.793 -5.473) 5.759 5.096 ( 0.000 1.563 -4.160) 4.444 5.271 ( 0.000 -6.421 -4.408) 7.789 5.325 ( 0.000 -7.085 -5.694) 9.090 5.574 ( 0.000 -10.345 -1.875) 10.513 5.630 ( 0.000 -6.270 -2.480) 6.743 5.923 ( 0.000 -4.232 -1.848) 4.617 5.935 ( 0.000 -8.411 -4.435) 9.508 ======================= Grid point 281 (98/147) ======================= q-point: ( 0.20 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 1.952 9.700 0.888) 9.934 1.529 ( 4.764 3.098 2.617) 6.256 1.612 ( -2.909 7.587 -0.464) 8.139 1.707 ( 0.543 3.084 -0.641) 3.196 1.828 ( 3.510 3.367 -1.397) 5.060 2.026 ( -2.069 0.188 0.733) 2.203 2.460 ( 2.225 -5.974 -9.446) 11.396 2.677 ( -2.334 -6.016 -0.347) 6.462 2.767 ( -0.290 4.709 -11.365) 12.306 2.852 ( 0.158 4.080 -0.480) 4.111 2.897 ( 0.017 8.894 -1.443) 9.010 2.993 ( -2.006 3.636 -0.910) 4.251 4.432 ( 2.657 -5.515 -0.443) 6.138 4.584 ( -0.422 -6.530 1.744) 6.772 4.791 ( 0.632 -3.148 -2.609) 4.137 4.900 ( -1.245 -3.149 0.053) 3.386 5.083 ( 1.837 -2.423 -5.376) 6.176 5.111 ( 1.300 0.338 -4.389) 4.590 5.284 ( 1.267 -6.355 -4.204) 7.725 5.337 ( 0.817 -6.673 -5.917) 8.956 5.571 ( 0.862 -9.199 -1.421) 9.348 5.650 ( 1.686 -5.825 -2.104) 6.419 5.910 ( -1.137 -5.446 -2.600) 6.141 5.935 ( -0.552 -8.043 -4.472) 9.220 ======================= Grid point 282 (99/147) ======================= q-point: ( 0.40 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 3.822 8.816 0.474) 9.621 1.530 ( -3.693 7.538 -0.053) 8.394 1.640 ( 4.434 2.909 2.033) 5.679 1.699 ( -1.714 2.617 0.677) 3.201 1.905 ( 4.259 2.653 -0.445) 5.037 1.976 ( -3.295 1.640 0.429) 3.705 2.520 ( 4.122 -6.585 -8.612) 11.598 2.606 ( -4.761 -7.086 -5.705) 10.268 2.783 ( 1.817 7.308 -5.797) 9.503 2.825 ( -2.405 7.386 -2.788) 8.253 2.917 ( 1.692 4.940 -0.926) 5.303 2.952 ( -2.120 4.387 -0.888) 4.953 4.494 ( 3.718 -5.556 -0.110) 6.686 4.557 ( -2.647 -5.853 0.518) 6.445 4.816 ( 2.153 -3.154 -1.093) 3.972 4.864 ( -2.563 -3.153 -0.380) 4.081 5.116 ( 1.466 -2.934 -5.188) 6.138 5.128 ( 0.249 -2.085 -4.813) 5.251 5.310 ( 1.407 -6.806 -4.399) 8.225 5.334 ( -1.049 -6.966 -5.414) 8.885 5.628 ( 4.350 -5.677 -0.749) 7.191 5.674 ( 0.046 -4.094 -0.946) 4.202 5.890 ( -0.452 -7.572 -4.190) 8.666 5.908 ( -1.973 -8.531 -5.003) 10.085 ======================= Grid point 285 (100/147) ======================= q-point: ( 0.00 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 0.000 2.380 0.847) 2.527 1.567 ( 0.000 6.192 -4.119) 7.437 1.728 ( 0.000 1.163 -2.663) 2.906 1.742 ( 0.000 2.147 -1.844) 2.830 1.940 ( 0.000 8.779 -4.154) 9.712 2.080 ( 0.000 4.553 -3.371) 5.665 2.303 ( 0.000 -6.877 -9.871) 12.031 2.539 ( 0.000 -8.994 -5.120) 10.350 2.847 ( 0.000 3.335 -12.338) 12.781 2.887 ( 0.000 1.871 -2.151) 2.851 3.036 ( 0.000 -0.652 -5.111) 5.152 3.066 ( 0.000 4.781 -4.670) 6.684 4.366 ( 0.000 2.042 -5.119) 5.512 4.508 ( 0.000 -0.303 -0.107) 0.321 4.719 ( 0.000 -3.488 -4.924) 6.035 4.849 ( 0.000 -3.075 -0.731) 3.161 5.025 ( 0.000 -2.059 -6.060) 6.400 5.054 ( 0.000 -8.196 -9.436) 12.499 5.186 ( 0.000 0.481 -4.152) 4.179 5.193 ( 0.000 -5.694 -8.540) 10.264 5.378 ( 0.000 -8.497 -4.781) 9.749 5.514 ( 0.000 -5.557 -4.420) 7.100 5.816 ( 0.000 -3.683 -4.011) 5.445 5.849 ( 0.000 -3.188 -2.841) 4.270 ======================= Grid point 286 (101/147) ======================= q-point: ( 0.20 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 2.287 3.741 -1.105) 4.522 1.592 ( 2.411 3.682 -2.165) 4.905 1.704 ( -1.602 2.448 -2.336) 3.744 1.751 ( -0.003 1.113 -1.211) 1.644 1.957 ( 1.884 8.228 -4.534) 9.581 2.074 ( -0.732 4.978 -3.487) 6.121 2.322 ( 2.074 -6.816 -9.893) 12.191 2.520 ( -2.202 -8.365 -5.929) 10.487 2.863 ( 1.499 3.846 -10.556) 11.334 2.896 ( 0.918 1.444 -3.134) 3.571 3.023 ( -1.347 0.623 -4.884) 5.105 3.052 ( -1.343 3.973 -4.860) 6.419 4.388 ( 2.286 1.694 -4.744) 5.532 4.512 ( 0.093 -0.126 -0.780) 0.795 4.732 ( 1.136 -2.983 -4.632) 5.625 4.836 ( -1.269 -3.200 -0.956) 3.572 5.029 ( 0.623 -3.293 -6.124) 6.981 5.065 ( 0.879 -6.402 -8.684) 10.825 5.162 ( -0.984 -4.351 -5.366) 6.978 5.217 ( -0.272 -4.952 -7.766) 9.214 5.408 ( 4.644 -5.700 -4.220) 8.477 5.549 ( 3.432 -4.714 -4.064) 7.107 5.802 ( -1.693 -4.033 -4.305) 6.137 5.834 ( -1.791 -3.543 -3.257) 5.135 ======================= Grid point 287 (102/147) ======================= q-point: ( 0.40 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 2.595 4.706 -2.721) 6.024 1.630 ( 0.190 2.628 -2.076) 3.355 1.691 ( 1.268 1.963 -0.474) 2.384 1.733 ( -1.997 0.594 -0.179) 2.091 2.004 ( 2.852 6.955 -4.571) 8.798 2.050 ( -1.910 5.872 -3.966) 7.339 2.378 ( 3.863 -6.828 -9.249) 12.128 2.457 ( -4.249 -7.330 -7.709) 11.455 2.893 ( 1.527 3.615 -6.967) 7.996 2.911 ( 0.042 2.307 -5.389) 5.862 3.002 ( -0.136 1.984 -4.903) 5.291 3.022 ( -1.714 2.766 -5.088) 6.040 4.444 ( 3.311 1.061 -3.877) 5.208 4.497 ( -1.995 0.429 -2.483) 3.214 4.760 ( 2.015 -2.633 -3.208) 4.613 4.803 ( -2.261 -3.027 -1.824) 4.196 5.052 ( 1.651 -3.681 -5.998) 7.229 5.074 ( -0.296 -3.537 -6.921) 7.778 5.152 ( 0.346 -8.055 -6.655) 10.454 5.183 ( -2.476 -7.890 -7.938) 11.463 5.542 ( 7.991 -2.426 -3.062) 8.895 5.616 ( 1.950 -1.997 -2.157) 3.527 5.754 ( -2.292 -5.630 -5.801) 8.403 5.781 ( -3.549 -4.749 -4.613) 7.512 ======================= Grid point 290 (103/147) ======================= q-point: ( 0.00 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 0.000 2.187 -1.150) 2.471 1.609 ( 0.000 -1.028 -2.870) 3.048 1.755 ( 0.000 1.508 -2.955) 3.318 1.769 ( 0.000 0.363 -2.447) 2.473 2.088 ( 0.000 5.852 -7.624) 9.612 2.186 ( 0.000 -4.858 -9.323) 10.513 2.208 ( 0.000 7.462 -7.767) 10.770 2.365 ( 0.000 -8.343 -7.972) 11.540 2.894 ( 0.000 1.610 -11.948) 12.056 2.914 ( 0.000 0.085 -7.289) 7.290 3.032 ( 0.000 1.688 -5.323) 5.584 3.087 ( 0.000 -2.095 -5.007) 5.428 4.476 ( 0.000 7.898 -8.261) 11.429 4.577 ( 0.000 6.904 -4.187) 8.074 4.626 ( 0.000 -6.330 -6.804) 9.293 4.751 ( 0.000 -8.610 -6.153) 10.582 4.924 ( 0.000 -1.035 -7.236) 7.309 4.970 ( 0.000 -3.527 -6.378) 7.288 5.124 ( 0.000 -0.668 -7.650) 7.679 5.163 ( 0.000 -3.657 -5.769) 6.831 5.317 ( 0.000 2.792 -5.181) 5.886 5.406 ( 0.000 -5.265 -5.187) 7.391 5.779 ( 0.000 -0.229 -3.459) 3.467 5.798 ( 0.000 -1.898 -3.179) 3.703 ======================= Grid point 291 (104/147) ======================= q-point: ( 0.20 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 2.437 1.741 -1.318) 3.272 1.623 ( 1.471 -0.643 -2.561) 3.023 1.742 ( -1.222 1.545 -2.750) 3.382 1.760 ( -1.059 -0.196 -2.129) 2.386 2.103 ( 1.577 5.962 -8.229) 10.284 2.195 ( 0.553 1.156 -9.102) 9.192 2.216 ( 1.023 1.297 -8.441) 8.601 2.359 ( -1.003 -7.845 -8.279) 11.449 2.915 ( 2.080 1.361 -10.601) 10.889 2.922 ( 0.869 0.938 -6.772) 6.891 3.025 ( -0.827 1.148 -5.580) 5.757 3.070 ( -1.687 -1.902 -5.494) 6.054 4.491 ( 1.666 7.686 -8.085) 11.279 4.578 ( 0.258 5.778 -4.333) 7.227 4.649 ( 1.777 -5.362 -7.236) 9.180 4.745 ( -0.785 -7.433 -5.539) 9.303 4.936 ( 1.339 -1.568 -7.366) 7.649 4.974 ( 0.644 -3.509 -6.436) 7.359 5.102 ( -2.228 -1.222 -6.374) 6.862 5.128 ( -3.340 -3.655 -6.114) 7.867 5.383 ( 6.624 2.323 -5.391) 8.851 5.457 ( 5.143 -4.483 -5.302) 8.640 5.760 ( -2.289 -0.381 -3.585) 4.270 5.778 ( -2.266 -1.983 -3.314) 4.478 ======================= Grid point 292 (105/147) ======================= q-point: ( 0.40 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 391 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 3.293 1.349 -1.833) 4.003 1.661 ( 2.332 0.633 -2.241) 3.296 1.713 ( -1.742 0.550 -2.064) 2.757 1.727 ( -2.502 -0.841 -1.485) 3.028 2.143 ( 2.532 6.333 -8.728) 11.077 2.185 ( -1.629 6.911 -8.458) 11.043 2.258 ( 3.229 -5.404 -9.687) 11.553 2.320 ( -3.049 -6.606 -9.140) 11.682 2.945 ( 1.544 2.202 -6.216) 6.772 2.956 ( 1.469 2.154 -8.007) 8.421 3.005 ( -0.573 -0.731 -6.126) 6.196 3.030 ( -2.358 -1.782 -6.489) 7.130 4.533 ( 2.597 7.211 -7.318) 10.597 4.573 ( -1.260 6.603 -5.707) 8.818 4.682 ( 1.923 -5.990 -6.804) 9.267 4.720 ( -1.894 -6.244 -5.537) 8.558 4.977 ( 3.009 -1.937 -6.824) 7.705 5.001 ( 2.195 -3.236 -6.513) 7.597 5.046 ( -3.571 -2.332 -5.698) 7.117 5.059 ( -3.480 -3.594 -6.872) 8.500 5.534 ( 8.646 1.331 -4.623) 9.895 5.577 ( 6.837 -2.351 -4.368) 8.447 5.686 ( -5.624 -0.892 -4.301) 7.135 5.708 ( -5.268 -2.639 -3.971) 7.105 ======================= Grid point 325 (106/147) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 0.000 0.000 5.759) 5.759 1.499 ( 0.000 0.000 -4.684) 4.684 1.580 ( 0.000 0.000 3.971) 3.971 1.697 ( 0.000 0.000 -0.733) 0.733 1.840 ( 0.000 0.000 6.644) 6.644 1.948 ( 0.000 0.000 6.934) 6.934 2.001 ( 0.000 0.000 -2.351) 2.351 2.095 ( 0.000 0.000 -0.983) 0.983 2.535 ( 0.000 0.000 11.045) 11.045 2.816 ( 0.000 0.000 10.157) 10.157 2.832 ( 0.000 0.000 -4.395) 4.395 3.067 ( 0.000 0.000 -1.834) 1.834 4.956 ( 0.000 0.000 4.695) 4.695 4.956 ( 0.000 0.000 3.683) 3.683 5.063 ( 0.000 0.000 3.414) 3.414 5.069 ( 0.000 0.000 4.187) 4.187 5.095 ( 0.000 0.000 2.890) 2.890 5.176 ( 0.000 0.000 -0.500) 0.500 5.522 ( 0.000 0.000 4.192) 4.192 5.609 ( 0.000 0.000 0.045) 0.045 6.228 ( 0.000 0.000 4.675) 4.675 6.250 ( 0.000 0.000 5.087) 5.087 6.479 ( 0.000 0.000 2.960) 2.960 6.566 ( 0.000 0.000 -1.150) 1.150 ======================= Grid point 326 (107/147) ======================= q-point: ( 0.20 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 4.848 0.000 5.593) 7.402 1.534 ( 2.947 0.000 -2.517) 3.876 1.567 ( -1.019 0.000 2.647) 2.836 1.684 ( -1.335 0.000 -0.960) 1.644 1.845 ( 0.544 0.000 6.577) 6.599 1.925 ( -1.899 0.000 5.923) 6.220 2.020 ( 1.567 0.000 -1.313) 2.045 2.089 ( -0.562 0.000 -1.121) 1.254 2.555 ( 2.180 0.000 10.759) 10.977 2.776 ( -3.819 0.000 10.140) 10.836 2.844 ( 1.357 0.000 -3.959) 4.186 3.037 ( -3.189 0.000 -2.239) 3.897 4.960 ( 0.370 0.000 4.197) 4.213 4.962 ( 0.423 0.000 4.156) 4.178 5.064 ( 0.071 0.000 3.578) 3.579 5.069 ( 0.025 0.000 4.063) 4.063 5.146 ( 5.134 0.000 3.059) 5.977 5.229 ( 4.959 0.000 -0.306) 4.969 5.508 ( -1.393 0.000 3.457) 3.727 5.593 ( -1.796 0.000 -0.388) 1.838 6.216 ( -0.773 0.000 4.923) 4.983 6.245 ( -0.792 0.000 4.465) 4.535 6.492 ( 1.385 0.000 2.954) 3.263 6.565 ( -0.219 0.000 -0.591) 0.630 ======================= Grid point 327 (108/147) ======================= q-point: ( 0.40 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 4.843 0.000 5.194) 7.101 1.521 ( -2.919 0.000 5.022) 5.809 1.605 ( 3.080 0.000 -3.172) 4.421 1.652 ( -2.083 0.000 -1.692) 2.683 1.861 ( 1.203 0.000 6.358) 6.470 1.889 ( -1.810 0.000 6.014) 6.280 2.050 ( 1.486 0.000 -1.278) 1.960 2.074 ( -1.095 0.000 -1.314) 1.710 2.614 ( 3.931 0.000 10.195) 10.927 2.694 ( -4.587 0.000 10.041) 11.039 2.887 ( 3.238 0.000 -3.221) 4.567 2.961 ( -4.475 0.000 -2.709) 5.231 4.967 ( 0.313 0.000 4.163) 4.175 4.968 ( 0.191 0.000 4.150) 4.155 5.066 ( 0.143 0.000 3.790) 3.792 5.068 ( -0.097 0.000 3.917) 3.919 5.256 ( 5.640 0.000 3.311) 6.541 5.308 ( 1.438 0.000 1.865) 2.355 5.490 ( 0.654 0.000 0.452) 0.795 5.542 ( -3.572 0.000 -1.145) 3.751 6.210 ( 0.201 0.000 4.702) 4.706 6.224 ( -1.182 0.000 4.322) 4.481 6.524 ( 1.864 0.000 2.243) 2.916 6.554 ( -1.129 0.000 0.784) 1.375 ======================= Grid point 330 (109/147) ======================= q-point: ( 0.00 0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 0.000 2.569 5.202) 5.802 1.480 ( 0.000 -1.541 -1.715) 2.306 1.585 ( 0.000 0.584 3.050) 3.105 1.611 ( 0.000 -5.907 3.892) 7.074 1.838 ( 0.000 -0.542 7.455) 7.475 2.028 ( 0.000 5.605 3.741) 6.739 2.069 ( 0.000 6.266 -3.379) 7.119 2.155 ( 0.000 5.742 -1.360) 5.900 2.581 ( 0.000 4.264 8.513) 9.521 2.815 ( 0.000 -1.621 -3.904) 4.227 2.839 ( 0.000 2.255 8.722) 9.009 3.045 ( 0.000 -2.247 -1.565) 2.739 4.915 ( 0.000 -4.110 4.597) 6.167 4.938 ( 0.000 -1.821 2.698) 3.256 5.039 ( 0.000 -2.906 3.996) 4.941 5.047 ( 0.000 -1.527 2.599) 3.015 5.087 ( 0.000 -0.816 2.399) 2.534 5.159 ( 0.000 -1.712 -0.748) 1.868 5.508 ( 0.000 -1.454 3.822) 4.089 5.595 ( 0.000 -1.506 -0.228) 1.523 6.171 ( 0.000 -5.622 4.001) 6.900 6.186 ( 0.000 -6.317 4.469) 7.738 6.407 ( 0.000 -6.916 2.999) 7.539 6.500 ( 0.000 -6.489 -1.380) 6.634 ======================= Grid point 331 (110/147) ======================= q-point: ( 0.20 0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 4.474 2.149 5.173) 7.169 1.512 ( 2.809 -1.777 -0.472) 3.357 1.568 ( -1.457 -0.385 3.633) 3.934 1.612 ( -0.168 -4.219 2.761) 5.045 1.855 ( 1.761 0.459 6.805) 7.044 1.997 ( -2.535 5.266 3.225) 6.675 2.089 ( 1.441 6.155 -2.413) 6.766 2.150 ( -0.516 5.781 -1.617) 6.025 2.597 ( 1.766 3.923 8.357) 9.399 2.798 ( -3.575 1.851 7.680) 8.671 2.828 ( 1.065 -1.305 -2.531) 3.040 3.015 ( -3.143 -2.170 -1.932) 4.280 4.922 ( 0.691 -3.834 4.487) 5.942 4.941 ( 0.227 -1.912 2.903) 3.484 5.039 ( 0.025 -2.823 3.836) 4.763 5.047 ( -0.072 -1.725 2.744) 3.242 5.136 ( 4.958 -1.059 2.539) 5.670 5.210 ( 4.774 -1.904 -0.593) 5.174 5.497 ( -1.065 -1.143 3.115) 3.485 5.581 ( -1.631 -1.332 -0.622) 2.196 6.158 ( -0.939 -5.765 4.301) 7.254 6.179 ( -0.907 -6.473 3.948) 7.637 6.423 ( 1.577 -6.716 2.859) 7.468 6.499 ( -0.221 -6.489 -0.846) 6.548 ======================= Grid point 332 (111/147) ======================= q-point: ( 0.40 0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 4.335 1.146 5.136) 6.818 1.526 ( -2.386 0.037 5.321) 5.832 1.570 ( 2.148 -2.278 -0.027) 3.131 1.600 ( -1.092 -3.017 1.576) 3.575 1.898 ( 2.590 2.565 5.470) 6.573 1.947 ( -2.723 4.252 4.230) 6.587 2.115 ( 1.316 6.054 -2.339) 6.622 2.136 ( -0.959 5.916 -2.090) 6.347 2.646 ( 3.422 3.102 8.110) 9.333 2.720 ( -4.327 2.415 8.198) 9.579 2.867 ( 3.135 -1.889 -2.661) 4.525 2.940 ( -4.448 -2.057 -2.316) 5.421 4.936 ( 0.641 -3.220 4.082) 5.238 4.943 ( -0.128 -2.470 3.457) 4.251 5.041 ( 0.142 -2.588 3.464) 4.326 5.044 ( -0.207 -2.178 3.044) 3.749 5.241 ( 5.308 -1.498 2.699) 6.140 5.286 ( 1.551 -2.145 1.294) 2.947 5.486 ( 0.768 -0.532 0.397) 1.015 5.533 ( -3.293 -0.895 -1.226) 3.626 6.147 ( -0.021 -6.114 4.174) 7.403 6.158 ( -1.077 -6.458 3.889) 7.615 6.458 ( 1.939 -6.538 1.989) 7.104 6.488 ( -1.145 -6.497 0.497) 6.616 ======================= Grid point 335 (112/147) ======================= q-point: ( 0.00 0.15 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 0.000 3.977 4.141) 5.741 1.449 ( 0.000 -1.502 6.288) 6.465 1.528 ( 0.000 -1.581 4.561) 4.827 1.602 ( 0.000 1.056 1.078) 1.509 1.819 ( 0.000 -1.247 7.693) 7.794 2.115 ( 0.000 2.697 3.608) 4.504 2.208 ( 0.000 6.358 -7.270) 9.658 2.304 ( 0.000 8.761 -3.296) 9.361 2.684 ( 0.000 5.539 4.226) 6.966 2.779 ( 0.000 -1.500 -1.679) 2.252 2.900 ( 0.000 3.540 4.893) 6.039 2.978 ( 0.000 -4.524 -0.476) 4.549 4.799 ( 0.000 -7.367 4.721) 8.750 4.885 ( 0.000 -3.453 0.284) 3.464 4.955 ( 0.000 -5.500 3.792) 6.681 5.007 ( 0.000 -2.464 0.536) 2.522 5.064 ( 0.000 -1.412 0.978) 1.717 5.109 ( 0.000 -3.175 -1.398) 3.469 5.461 ( 0.000 -3.529 2.571) 4.367 5.542 ( 0.000 -4.225 -0.989) 4.339 6.011 ( 0.000 -10.788 2.779) 11.140 6.013 ( 0.000 -9.878 2.283) 10.139 6.228 ( 0.000 -10.310 2.483) 10.604 6.320 ( 0.000 -11.236 -1.972) 11.408 ======================= Grid point 336 (113/147) ======================= q-point: ( 0.20 0.15 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 2.409 1.527 6.176) 6.803 1.491 ( 3.857 0.549 4.150) 5.692 1.523 ( -0.549 -1.476 5.575) 5.793 1.604 ( 0.040 1.352 0.816) 1.580 1.854 ( 3.548 -0.535 6.899) 7.776 2.082 ( -3.062 2.747 3.782) 5.588 2.226 ( 1.570 6.423 -6.648) 9.376 2.300 ( -0.460 8.754 -3.797) 9.553 2.692 ( 0.966 5.091 4.087) 6.600 2.780 ( 0.144 -1.898 -1.250) 2.277 2.865 ( -3.091 3.385 4.686) 6.555 2.953 ( -2.704 -3.891 -0.680) 4.787 4.813 ( 1.347 -6.988 4.554) 8.449 4.885 ( -0.326 -3.761 1.040) 3.916 4.958 ( 0.410 -5.182 3.155) 6.081 5.002 ( -0.566 -2.777 0.693) 2.917 5.106 ( 4.377 -1.866 1.085) 4.881 5.155 ( 4.198 -3.561 -1.327) 5.663 5.458 ( -0.169 -2.980 2.023) 3.606 5.533 ( -1.039 -3.809 -1.238) 4.137 5.999 ( -1.041 -10.078 2.694) 10.483 6.001 ( -1.078 -10.485 2.409) 10.812 6.244 ( 1.597 -10.562 2.112) 10.889 6.319 ( -0.230 -11.252 -1.555) 11.361 ======================= Grid point 337 (114/147) ======================= q-point: ( 0.40 0.15 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 2.474 -0.616 7.679) 8.091 1.505 ( -1.399 -1.169 7.056) 7.288 1.561 ( 3.052 1.978 1.799) 4.058 1.597 ( -0.938 1.960 0.740) 2.296 1.934 ( 4.606 0.947 5.782) 7.452 2.015 ( -4.018 2.194 4.874) 6.687 2.258 ( 1.771 7.322 -5.968) 9.611 2.286 ( -1.126 8.390 -4.914) 9.789 2.721 ( 2.146 3.735 3.834) 5.767 2.768 ( -2.299 0.804 2.543) 3.521 2.833 ( 1.104 0.033 0.975) 1.473 2.887 ( -3.866 -2.769 -0.628) 4.797 4.842 ( 1.621 -6.113 3.866) 7.413 4.869 ( -1.274 -4.934 2.643) 5.740 4.971 ( 0.839 -4.262 1.926) 4.751 4.987 ( -0.901 -3.425 1.111) 3.712 5.197 ( 4.202 -2.993 1.032) 5.261 5.223 ( 1.797 -4.106 -0.093) 4.483 5.463 ( 1.070 -2.039 0.109) 2.306 5.500 ( -2.371 -2.741 -1.391) 3.881 5.983 ( -0.524 -9.984 2.618) 10.335 5.984 ( -0.610 -10.248 2.498) 10.566 6.278 ( 1.822 -11.081 1.051) 11.279 6.307 ( -1.144 -11.295 -0.400) 11.359 ======================= Grid point 340 (115/147) ======================= q-point: ( 0.00 0.23 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 0.000 0.298 10.296) 10.300 1.473 ( 0.000 3.597 3.397) 4.947 1.550 ( 0.000 3.232 1.417) 3.529 1.625 ( 0.000 1.279 -1.013) 1.632 1.799 ( 0.000 -0.418 6.568) 6.582 2.134 ( 0.000 -0.556 5.143) 5.173 2.274 ( 0.000 -0.253 -12.466) 12.469 2.466 ( 0.000 6.212 -8.353) 10.410 2.784 ( 0.000 4.260 1.446) 4.499 2.786 ( 0.000 2.699 1.245) 2.972 2.870 ( 0.000 -5.816 2.366) 6.279 2.959 ( 0.000 1.951 0.376) 1.987 4.632 ( 0.000 -9.040 5.308) 10.483 4.804 ( 0.000 -4.615 -2.482) 5.240 4.824 ( 0.000 -7.576 4.528) 8.826 4.950 ( 0.000 -3.222 -1.784) 3.683 5.038 ( 0.000 -1.044 -1.061) 1.488 5.041 ( 0.000 -3.406 -2.078) 3.990 5.359 ( 0.000 -6.963 -0.086) 6.964 5.414 ( 0.000 -8.794 -2.514) 9.147 5.786 ( 0.000 -11.101 0.636) 11.119 5.792 ( 0.000 -12.008 0.445) 12.016 6.031 ( 0.000 -8.810 0.434) 8.821 6.080 ( 0.000 -12.077 -2.352) 12.303 ======================= Grid point 341 (116/147) ======================= q-point: ( 0.20 0.23 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 1.019 0.717 9.123) 9.208 1.529 ( 1.625 2.288 3.609) 4.572 1.546 ( 2.135 3.228 2.678) 4.706 1.637 ( 0.927 1.998 -0.927) 2.390 1.842 ( 4.345 -0.357 6.081) 7.482 2.105 ( -2.879 -0.193 5.475) 6.189 2.297 ( 2.307 -0.037 -12.161) 12.378 2.459 ( -0.894 5.868 -9.116) 10.878 2.772 ( -1.182 1.642 1.794) 2.704 2.777 ( -0.933 2.260 1.668) 2.959 2.863 ( -0.562 -2.544 1.890) 3.219 2.935 ( -2.394 2.025 0.401) 3.161 4.654 ( 2.094 -8.689 5.095) 10.289 4.790 ( -1.563 -5.994 1.241) 6.318 4.842 ( 1.723 -6.092 0.939) 6.401 4.940 ( -1.107 -3.447 -1.679) 3.990 5.064 ( 3.083 -2.503 -1.108) 4.123 5.079 ( 3.151 -3.430 -2.031) 5.081 5.368 ( 0.904 -6.457 -0.275) 6.526 5.415 ( 0.054 -8.193 -2.471) 8.557 5.775 ( -0.492 -11.176 1.047) 11.235 5.795 ( -0.070 -10.467 0.044) 10.467 6.033 ( 0.216 -9.913 0.198) 9.918 6.077 ( -0.439 -12.272 -2.272) 12.488 ======================= Grid point 342 (117/147) ======================= q-point: ( 0.40 0.23 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 2.365 0.856 8.013) 8.399 1.508 ( -1.843 1.422 5.837) 6.284 1.618 ( 3.028 3.061 1.033) 4.428 1.647 ( -0.238 2.747 -0.420) 2.789 1.940 ( 5.598 -0.087 5.895) 8.130 2.036 ( -4.508 0.115 5.980) 7.490 2.357 ( 3.919 1.421 -11.494) 12.226 2.425 ( -2.903 4.132 -10.558) 11.703 2.752 ( -0.560 -0.776 2.525) 2.700 2.757 ( -0.922 0.491 2.233) 2.465 2.860 ( 0.460 1.780 1.004) 2.095 2.886 ( -2.327 2.440 0.561) 3.418 4.700 ( 2.705 -7.845 4.268) 9.331 4.750 ( -2.533 -6.897 3.005) 7.938 4.878 ( 1.942 -4.998 -0.427) 5.379 4.912 ( -1.735 -4.077 -1.231) 4.598 5.124 ( 2.380 -4.420 -1.244) 5.172 5.132 ( 1.653 -4.649 -1.645) 5.202 5.389 ( 1.249 -5.869 -1.002) 6.083 5.409 ( -0.791 -6.732 -2.004) 7.068 5.778 ( 0.734 -9.349 0.824) 9.414 5.791 ( -0.441 -8.762 0.175) 8.775 6.040 ( 0.684 -12.135 -0.648) 12.171 6.060 ( -1.249 -12.824 -1.750) 13.002 ======================= Grid point 345 (118/147) ======================= q-point: ( 0.00 0.31 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 0.000 2.589 5.894) 6.438 1.528 ( 0.000 1.806 2.598) 3.164 1.629 ( 0.000 3.833 -1.680) 4.185 1.657 ( 0.000 2.017 -2.369) 3.111 1.818 ( 0.000 2.742 4.640) 5.390 2.106 ( 0.000 -1.914 5.545) 5.866 2.211 ( 0.000 -5.203 -12.833) 13.848 2.511 ( 0.000 -2.121 -13.347) 13.514 2.745 ( 0.000 -4.732 3.607) 5.950 2.841 ( 0.000 1.095 -0.333) 1.144 2.896 ( 0.000 5.932 0.297) 5.939 2.970 ( 0.000 -0.702 -3.147) 3.224 4.456 ( 0.000 -8.099 5.272) 9.664 4.667 ( 0.000 -7.632 5.511) 9.414 4.706 ( 0.000 -5.162 -4.985) 7.176 4.878 ( 0.000 -4.035 -3.636) 5.431 4.983 ( 0.000 -2.325 -2.197) 3.199 5.021 ( 0.000 -1.278 -3.188) 3.434 5.187 ( 0.000 -9.277 -3.616) 9.957 5.214 ( 0.000 -10.217 -4.948) 11.352 5.547 ( 0.000 -12.337 -0.558) 12.350 5.587 ( 0.000 -8.874 -1.942) 9.084 5.875 ( 0.000 -7.976 -1.680) 8.151 5.888 ( 0.000 -5.656 -1.582) 5.873 ======================= Grid point 346 (119/147) ======================= q-point: ( 0.20 0.31 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 1.039 2.577 4.918) 5.648 1.569 ( 1.580 1.255 1.030) 2.266 1.615 ( 0.979 3.453 0.742) 3.665 1.686 ( 1.653 2.707 -1.629) 3.566 1.853 ( 3.719 1.813 4.300) 5.967 2.086 ( -2.082 -1.380 5.582) 6.115 2.234 ( 2.603 -5.250 -12.535) 13.837 2.489 ( -2.560 -3.129 -13.033) 13.646 2.739 ( -0.195 -2.165 3.067) 3.759 2.839 ( -0.951 1.325 -0.988) 1.907 2.889 ( -0.206 4.232 0.284) 4.246 2.955 ( -1.415 0.174 -2.622) 2.985 4.483 ( 2.642 -7.971 5.135) 9.843 4.652 ( -1.636 -7.153 4.330) 8.520 4.728 ( 2.085 -5.478 -3.728) 6.947 4.864 ( -1.508 -4.213 -3.672) 5.789 5.002 ( 1.694 -2.979 -2.428) 4.200 5.032 ( 1.023 -2.489 -3.247) 4.217 5.205 ( 1.575 -9.084 -3.441) 9.841 5.226 ( 1.087 -9.651 -4.702) 10.790 5.554 ( 1.555 -11.171 -0.042) 11.279 5.609 ( 2.116 -8.032 -2.110) 8.570 5.861 ( -1.569 -8.102 -1.780) 8.442 5.875 ( -1.500 -6.595 -1.959) 7.041 ======================= Grid point 347 (120/147) ======================= q-point: ( 0.40 0.31 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 2.628 2.548 3.495) 5.061 1.550 ( -2.188 2.377 1.479) 3.553 1.671 ( 2.924 2.135 1.037) 3.766 1.701 ( -0.260 2.475 -0.506) 2.539 1.942 ( 5.214 0.496 4.431) 6.860 2.030 ( -3.989 -0.467 5.168) 6.545 2.309 ( 5.288 -5.196 -11.693) 13.845 2.414 ( -5.359 -4.679 -11.829) 13.803 2.752 ( 1.718 1.043 1.067) 2.276 2.798 ( -2.861 2.232 -0.522) 3.666 2.899 ( 1.052 1.846 -0.868) 2.295 2.925 ( -1.655 1.292 -1.778) 2.751 4.543 ( 3.556 -7.504 4.600) 9.493 4.607 ( -3.121 -7.032 4.017) 8.679 4.775 ( 2.776 -5.285 -3.185) 6.766 4.825 ( -2.519 -4.691 -3.499) 6.371 5.034 ( 1.396 -4.069 -2.835) 5.151 5.046 ( 0.134 -4.151 -3.201) 5.244 5.230 ( 0.882 -9.619 -3.379) 10.234 5.238 ( -0.004 -9.664 -3.917) 10.428 5.619 ( 4.579 -7.096 0.041) 8.445 5.654 ( 1.681 -5.034 -1.104) 5.421 5.820 ( -2.019 -9.931 -2.550) 10.450 5.832 ( -2.695 -8.868 -2.763) 9.672 ======================= Grid point 350 (121/147) ======================= q-point: ( 0.00 0.38 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 0.000 3.131 0.065) 3.132 1.548 ( 0.000 0.495 1.009) 1.124 1.682 ( 0.000 1.693 -1.891) 2.538 1.702 ( 0.000 2.197 -2.253) 3.147 1.902 ( 0.000 4.840 0.297) 4.849 2.078 ( 0.000 -0.379 3.139) 3.162 2.104 ( 0.000 -4.827 -9.551) 10.701 2.397 ( 0.000 -8.114 -9.830) 12.746 2.683 ( 0.000 -1.698 -2.865) 3.330 2.819 ( 0.000 -3.098 -5.182) 6.037 2.953 ( 0.000 -0.432 -2.221) 2.263 2.991 ( 0.000 2.847 -2.993) 4.131 4.339 ( 0.000 -3.043 2.289) 3.808 4.545 ( 0.000 -4.071 3.655) 5.471 4.599 ( 0.000 -5.806 -7.450) 9.445 4.781 ( 0.000 -6.522 -6.347) 9.100 4.912 ( 0.000 -7.789 -3.803) 8.668 4.939 ( 0.000 -2.975 -2.962) 4.198 5.055 ( 0.000 -4.480 -4.589) 6.413 5.103 ( 0.000 0.569 -4.161) 4.200 5.325 ( 0.000 -9.268 -0.336) 9.274 5.430 ( 0.000 -7.043 -4.153) 8.177 5.765 ( 0.000 -3.407 -1.202) 3.613 5.798 ( 0.000 -3.571 -2.280) 4.237 ======================= Grid point 351 (122/147) ======================= q-point: ( 0.20 0.38 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 1.084 3.222 -0.031) 3.399 1.581 ( 1.978 0.236 -0.489) 2.051 1.673 ( 0.205 2.232 -0.450) 2.286 1.726 ( 1.297 1.050 -1.511) 2.251 1.915 ( 1.648 3.838 0.332) 4.190 2.065 ( -1.278 -0.419 2.093) 2.488 2.127 ( 2.347 -4.737 -8.808) 10.273 2.368 ( -3.100 -7.817 -9.542) 12.719 2.717 ( 3.109 -0.323 -3.155) 4.441 2.819 ( -0.001 -2.350 -4.872) 5.409 2.944 ( -0.917 -0.149 -2.377) 2.552 2.972 ( -1.762 2.063 -3.167) 4.170 4.365 ( 2.636 -3.236 2.297) 4.764 4.536 ( -1.174 -3.831 3.105) 5.069 4.618 ( 1.948 -5.887 -7.087) 9.416 4.766 ( -1.630 -6.107 -6.177) 8.837 4.924 ( 1.343 -7.098 -3.663) 8.100 4.946 ( 0.868 -3.493 -3.284) 4.872 5.059 ( -0.008 -4.613 -3.897) 6.039 5.104 ( -0.799 -2.418 -4.234) 4.941 5.360 ( 4.800 -7.244 -0.307) 8.696 5.467 ( 4.059 -6.338 -4.177) 8.608 5.745 ( -2.321 -3.614 -1.408) 4.520 5.778 ( -2.342 -3.696 -2.400) 4.991 ======================= Grid point 352 (123/147) ======================= q-point: ( 0.40 0.38 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 2.227 3.203 -0.764) 3.975 1.592 ( -0.768 1.915 -1.645) 2.639 1.700 ( 2.229 0.660 1.035) 2.544 1.732 ( -0.826 0.319 -0.124) 0.894 1.965 ( 3.454 1.850 0.636) 3.970 2.027 ( -2.834 0.491 1.462) 3.226 2.193 ( 4.634 -5.817 -8.902) 11.600 2.288 ( -5.160 -7.009 -9.064) 12.566 2.777 ( 2.917 1.448 -3.612) 4.863 2.814 ( -0.918 -0.056 -4.270) 4.368 2.926 ( -0.522 0.088 -2.793) 2.843 2.938 ( -1.597 0.129 -3.412) 3.769 4.428 ( 3.827 -3.441 2.231) 5.609 4.495 ( -3.166 -3.522 2.339) 5.282 4.666 ( 3.032 -5.950 -6.473) 9.300 4.723 ( -2.902 -5.892 -6.219) 9.045 4.958 ( 1.964 -4.492 -3.178) 5.842 4.968 ( 1.064 -3.161 -3.407) 4.768 5.048 ( -0.784 -6.882 -3.644) 7.827 5.064 ( -2.609 -7.174 -3.831) 8.541 5.501 ( 9.016 -4.148 -0.757) 9.953 5.570 ( 5.781 -3.926 -2.733) 7.504 5.670 ( -5.373 -4.805 -2.315) 7.571 5.706 ( -5.282 -4.421 -3.081) 7.546 ======================= Grid point 355 (124/147) ======================= q-point: ( 0.00 0.46 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 0.000 0.678 -0.358) 0.767 1.565 ( 0.000 0.585 -1.458) 1.571 1.711 ( 0.000 1.492 -1.350) 2.012 1.729 ( 0.000 0.187 -1.688) 1.698 1.980 ( 0.000 2.869 -3.318) 4.387 2.030 ( 0.000 -2.732 -6.102) 6.685 2.111 ( 0.000 4.011 -1.593) 4.316 2.232 ( 0.000 -7.751 -5.555) 9.536 2.678 ( 0.000 1.445 -8.390) 8.513 2.739 ( 0.000 -4.234 -9.031) 9.974 2.965 ( 0.000 1.732 -1.721) 2.441 3.003 ( 0.000 -1.284 -3.391) 3.626 4.349 ( 0.000 3.953 -3.673) 5.396 4.469 ( 0.000 -7.061 -8.162) 10.793 4.522 ( 0.000 1.950 -1.354) 2.374 4.621 ( 0.000 -7.663 -6.132) 9.814 4.833 ( 0.000 -0.540 -2.722) 2.775 4.865 ( 0.000 -3.333 -4.243) 5.395 5.041 ( 0.000 1.910 -0.850) 2.091 5.099 ( 0.000 -2.737 -1.363) 3.057 5.230 ( 0.000 0.969 -3.085) 3.234 5.306 ( 0.000 -5.391 -4.864) 7.261 5.729 ( 0.000 -0.375 -1.601) 1.644 5.744 ( 0.000 -1.825 -2.140) 2.812 ======================= Grid point 356 (125/147) ======================= q-point: ( 0.20 0.46 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 2.018 1.469 -0.704) 2.593 1.587 ( 2.039 0.242 -1.085) 2.323 1.706 ( -0.522 1.326 -0.867) 1.668 1.728 ( -0.295 -0.705 -1.266) 1.478 1.982 ( 0.612 2.819 -3.792) 4.764 2.037 ( 0.993 -2.871 -6.435) 7.116 2.107 ( -0.742 3.326 -2.326) 4.126 2.214 ( -2.025 -7.033 -6.219) 9.604 2.726 ( 4.456 1.355 -7.295) 8.655 2.768 ( 2.721 -2.590 -7.732) 8.596 2.947 ( -1.849 1.046 -2.311) 3.139 2.978 ( -2.502 -1.302 -3.670) 4.629 4.370 ( 2.164 3.669 -3.489) 5.507 4.486 ( 1.769 -6.894 -7.638) 10.440 4.520 ( -0.649 2.057 -2.141) 3.039 4.619 ( -0.583 -7.351 -6.378) 9.750 4.844 ( 1.383 -0.708 -2.523) 2.963 4.873 ( 1.038 -3.164 -3.854) 5.093 5.027 ( -1.831 0.621 -1.114) 2.232 5.061 ( -3.743 -2.399 -1.438) 4.673 5.297 ( 7.000 0.771 -2.867) 7.603 5.357 ( 5.592 -4.596 -4.629) 8.591 5.707 ( -2.539 -0.416 -1.678) 3.071 5.723 ( -2.510 -1.839 -2.199) 3.811 ======================= Grid point 357 (126/147) ======================= q-point: ( 0.40 0.46 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 2.395 2.648 -0.983) 3.704 1.630 ( 2.018 1.810 -1.072) 2.915 1.694 ( -0.412 -0.840 0.073) 0.938 1.711 ( -1.551 -2.047 -0.295) 2.585 2.012 ( 2.546 2.925 -4.175) 5.698 2.058 ( -0.908 1.991 -4.518) 5.020 2.094 ( 1.571 -3.234 -6.072) 7.056 2.157 ( -3.837 -5.794 -7.022) 9.879 2.813 ( 4.020 1.841 -5.576) 7.116 2.824 ( 2.719 0.984 -5.458) 6.176 2.905 ( -2.169 -1.164 -3.717) 4.458 2.920 ( -3.320 -1.863 -4.364) 5.791 4.424 ( 3.448 3.145 -3.156) 5.634 4.486 ( -2.772 2.646 -2.620) 4.642 4.534 ( 2.987 -6.910 -7.449) 10.591 4.589 ( -2.578 -6.924 -6.861) 10.083 4.891 ( 3.684 -1.161 -2.186) 4.438 4.909 ( 2.812 -2.507 -3.062) 4.855 4.973 ( -3.588 -1.472 -2.118) 4.419 4.976 ( -4.920 -1.904 -1.763) 5.562 5.463 ( 9.743 0.173 -2.333) 10.020 5.498 ( 8.566 -3.003 -3.502) 9.729 5.623 ( -6.721 -0.371 -1.961) 7.011 5.642 ( -6.266 -2.138 -2.607) 7.115 ======================= Grid point 390 (127/147) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 0.000 0.000 -4.932) 4.932 1.404 ( 0.000 0.000 4.932) 4.932 1.655 ( 0.000 0.000 -3.304) 3.304 1.655 ( 0.000 0.000 3.304) 3.304 1.941 ( 0.000 0.000 -3.874) 3.874 1.941 ( 0.000 0.000 3.874) 3.874 2.051 ( 0.000 0.000 -3.591) 3.591 2.051 ( 0.000 0.000 3.591) 3.591 2.716 ( 0.000 0.000 -7.463) 7.463 2.716 ( 0.000 0.000 7.463) 7.463 2.983 ( 0.000 0.000 -6.573) 6.573 2.983 ( 0.000 0.000 6.573) 6.573 4.998 ( 0.000 0.000 -0.256) 0.256 4.998 ( 0.000 0.000 0.256) 0.256 5.104 ( 0.000 0.000 -0.399) 0.399 5.104 ( 0.000 0.000 0.399) 0.399 5.148 ( 0.000 0.000 -2.262) 2.262 5.148 ( 0.000 0.000 2.262) 2.262 5.588 ( 0.000 0.000 -2.270) 2.270 5.588 ( 0.000 0.000 2.270) 2.270 6.289 ( 0.000 0.000 -1.051) 1.051 6.289 ( 0.000 0.000 1.051) 1.051 6.529 ( 0.000 0.000 -2.381) 2.381 6.529 ( 0.000 0.000 2.381) 2.381 ======================= Grid point 392 (128/147) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 4.346 0.000 -4.638) 6.356 1.451 ( 4.346 0.000 4.638) 6.356 1.641 ( -1.446 0.000 -3.286) 3.590 1.641 ( -1.446 0.000 3.286) 3.590 1.941 ( 0.043 0.000 -3.259) 3.259 1.941 ( 0.043 0.000 3.259) 3.259 2.048 ( -0.300 0.000 -3.038) 3.053 2.048 ( -0.300 0.000 3.038) 3.053 2.733 ( 1.788 0.000 -7.286) 7.502 2.733 ( 1.788 0.000 7.286) 7.502 2.946 ( -3.633 0.000 -6.786) 7.698 2.946 ( -3.633 0.000 6.786) 7.698 5.003 ( 0.393 0.000 -0.226) 0.453 5.003 ( 0.393 0.000 0.226) 0.453 5.105 ( 0.059 0.000 -0.340) 0.345 5.105 ( 0.059 0.000 0.340) 0.345 5.202 ( 5.285 0.000 -2.329) 5.775 5.202 ( 5.285 0.000 2.329) 5.775 5.567 ( -2.229 0.000 -2.272) 3.183 5.567 ( -2.229 0.000 2.272) 3.183 6.279 ( -0.963 0.000 -1.041) 1.418 6.279 ( -0.963 0.000 1.041) 1.418 6.539 ( 0.863 0.000 -1.955) 2.137 6.539 ( 0.863 0.000 1.955) 2.137 ======================= Grid point 394 (129/147) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 3.635 0.000 -3.553) 5.084 1.533 ( 3.635 0.000 3.553) 5.084 1.606 ( -2.094 0.000 -3.010) 3.667 1.606 ( -2.094 0.000 3.010) 3.667 1.942 ( 0.029 0.000 -1.330) 1.331 1.942 ( 0.029 0.000 1.330) 1.331 2.043 ( -0.188 0.000 -1.251) 1.265 2.043 ( -0.188 0.000 1.251) 1.265 2.782 ( 3.397 0.000 -6.656) 7.473 2.782 ( 3.397 0.000 6.656) 7.473 2.866 ( -4.404 0.000 -6.581) 7.919 2.866 ( -4.404 0.000 6.581) 7.919 5.010 ( 0.251 0.000 -0.099) 0.270 5.010 ( 0.251 0.000 0.099) 0.270 5.106 ( 0.028 0.000 -0.142) 0.145 5.106 ( 0.028 0.000 0.142) 0.145 5.310 ( 4.794 0.000 -1.665) 5.075 5.310 ( 4.794 0.000 1.665) 5.075 5.512 ( -2.967 0.000 -1.623) 3.382 5.512 ( -2.967 0.000 1.623) 3.382 6.263 ( -0.546 0.000 -0.464) 0.717 6.263 ( -0.546 0.000 0.464) 0.717 6.553 ( 0.488 0.000 -0.756) 0.900 6.553 ( 0.488 0.000 0.756) 0.900 ======================= Grid point 400 (130/147) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 0.000 1.385 -4.042) 4.273 1.417 ( 0.000 1.385 4.042) 4.273 1.633 ( 0.000 -1.677 -1.220) 2.074 1.633 ( 0.000 -1.677 1.220) 2.074 1.976 ( 0.000 2.784 -6.022) 6.634 1.976 ( 0.000 2.784 6.022) 6.634 2.104 ( 0.000 4.770 -3.582) 5.965 2.104 ( 0.000 4.770 3.582) 5.965 2.720 ( 0.000 0.537 -5.815) 5.840 2.720 ( 0.000 0.537 5.815) 5.840 2.977 ( 0.000 -0.574 -5.292) 5.323 2.977 ( 0.000 -0.574 5.292) 5.323 4.963 ( 0.000 -3.433 -0.413) 3.458 4.963 ( 0.000 -3.433 0.413) 3.458 5.077 ( 0.000 -2.623 -0.047) 2.623 5.077 ( 0.000 -2.623 0.047) 2.623 5.131 ( 0.000 -1.717 -1.985) 2.624 5.131 ( 0.000 -1.717 1.985) 2.624 5.570 ( 0.000 -1.829 -2.295) 2.935 5.570 ( 0.000 -1.829 2.295) 2.935 6.222 ( 0.000 -6.669 -0.769) 6.713 6.222 ( 0.000 -6.669 0.769) 6.713 6.460 ( 0.000 -6.757 -2.519) 7.212 6.460 ( 0.000 -6.757 2.519) 7.212 ======================= Grid point 402 (131/147) ======================= q-point: ( 0.20 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 4.060 1.114 -3.715) 5.615 1.461 ( 4.060 1.114 3.715) 5.615 1.624 ( -1.001 -1.293 -1.512) 2.227 1.624 ( -1.001 -1.293 1.512) 2.227 1.981 ( 0.541 3.302 -5.164) 6.154 1.981 ( 0.541 3.302 5.164) 6.154 2.097 ( -0.632 4.451 -3.278) 5.564 2.097 ( -0.632 4.451 3.278) 5.564 2.734 ( 1.536 0.279 -5.675) 5.886 2.734 ( 1.536 0.279 5.675) 5.886 2.941 ( -3.550 -0.474 -5.498) 6.561 2.941 ( -3.550 -0.474 5.498) 6.561 4.969 ( 0.500 -3.287 -0.337) 3.342 4.969 ( 0.500 -3.287 0.337) 3.342 5.077 ( -0.055 -2.741 -0.096) 2.744 5.077 ( -0.055 -2.741 0.096) 2.744 5.183 ( 5.101 -1.925 -2.071) 5.832 5.183 ( 5.101 -1.925 2.071) 5.832 5.552 ( -1.952 -1.555 -2.242) 3.354 5.552 ( -1.952 -1.555 2.242) 3.354 6.210 ( -1.018 -6.722 -0.788) 6.844 6.210 ( -1.018 -6.722 0.788) 6.844 6.470 ( 0.871 -6.759 -2.032) 7.112 6.470 ( 0.871 -6.759 2.032) 7.112 ======================= Grid point 404 (132/147) ======================= q-point: ( 0.40 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 3.333 0.554 -2.686) 4.317 1.537 ( 3.333 0.554 2.686) 4.317 1.598 ( -1.715 -0.573 -1.875) 2.605 1.598 ( -1.715 -0.573 1.875) 2.605 1.992 ( 0.427 4.399 -2.261) 4.965 1.992 ( 0.427 4.399 2.261) 4.965 2.086 ( -0.424 3.787 -1.595) 4.131 2.086 ( -0.424 3.787 1.595) 4.131 2.778 ( 2.933 -0.385 -4.979) 5.791 2.778 ( 2.933 -0.385 4.979) 5.791 2.864 ( -4.073 -0.133 -5.041) 6.483 2.864 ( -4.073 -0.133 5.041) 6.483 4.977 ( 0.276 -3.171 -0.122) 3.185 4.977 ( 0.276 -3.171 0.122) 3.185 5.076 ( -0.045 -2.934 -0.057) 2.935 5.076 ( -0.045 -2.934 0.057) 2.935 5.285 ( 4.413 -2.439 -1.403) 5.234 5.285 ( 4.413 -2.439 1.403) 5.234 5.505 ( -2.481 -0.803 -1.455) 2.986 5.505 ( -2.481 -0.803 1.455) 2.986 6.193 ( -0.575 -6.792 -0.356) 6.826 6.193 ( -0.575 -6.792 0.356) 6.826 6.484 ( 0.484 -6.782 -0.772) 6.843 6.484 ( 0.484 -6.782 0.772) 6.843 ======================= Grid point 410 (133/147) ======================= q-point: ( 0.00 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 0.000 2.919 -2.388) 3.771 1.461 ( 0.000 2.919 2.388) 3.771 1.603 ( 0.000 -1.243 -1.715) 2.118 1.603 ( 0.000 -1.243 1.715) 2.119 2.019 ( 0.000 0.993 -11.046) 11.090 2.019 ( 0.000 0.993 11.046) 11.090 2.210 ( 0.000 5.125 -5.584) 7.580 2.210 ( 0.000 5.125 5.584) 7.580 2.745 ( 0.000 2.029 -2.158) 2.962 2.745 ( 0.000 2.029 2.158) 2.962 2.961 ( 0.000 -1.062 -1.599) 1.920 2.961 ( 0.000 -1.062 1.599) 1.920 4.868 ( 0.000 -5.955 -2.192) 6.346 4.868 ( 0.000 -5.955 2.192) 6.346 5.005 ( 0.000 -4.561 -1.126) 4.698 5.005 ( 0.000 -4.561 1.126) 4.698 5.083 ( 0.000 -2.960 -1.142) 3.172 5.083 ( 0.000 -2.960 1.142) 3.172 5.509 ( 0.000 -4.649 -2.204) 5.145 5.509 ( 0.000 -4.649 2.204) 5.145 6.038 ( 0.000 -11.357 -0.056) 11.357 6.038 ( 0.000 -11.357 0.056) 11.357 6.276 ( 0.000 -11.230 -2.417) 11.488 6.276 ( 0.000 -11.230 2.417) 11.488 ======================= Grid point 412 (134/147) ======================= q-point: ( 0.20 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 3.337 2.422 -2.262) 4.703 1.497 ( 3.337 2.422 2.262) 4.703 1.602 ( -0.186 -0.769 -1.734) 1.907 1.602 ( -0.186 -0.769 1.734) 1.907 2.038 ( 1.976 1.734 -10.117) 10.453 2.038 ( 1.976 1.734 10.117) 10.453 2.196 ( -1.423 4.760 -5.875) 7.694 2.196 ( -1.423 4.760 5.875) 7.694 2.751 ( 0.745 1.548 -2.006) 2.641 2.751 ( 0.745 1.548 2.006) 2.641 2.929 ( -3.116 -0.702 -1.988) 3.762 2.929 ( -3.116 -0.702 1.988) 3.762 4.878 ( 0.779 -5.733 -1.871) 6.080 4.878 ( 0.779 -5.733 1.871) 6.080 5.001 ( -0.340 -4.745 -1.001) 4.861 5.001 ( -0.340 -4.745 1.001) 4.861 5.129 ( 4.470 -3.419 -1.261) 5.767 5.129 ( 4.470 -3.419 1.261) 5.767 5.499 ( -1.040 -4.039 -2.029) 4.638 5.499 ( -1.040 -4.039 2.029) 4.638 6.026 ( -1.040 -11.282 -0.092) 11.330 6.026 ( -1.040 -11.282 0.092) 11.330 6.284 ( 0.713 -11.440 -1.931) 11.623 6.284 ( 0.713 -11.440 1.931) 11.623 ======================= Grid point 414 (135/147) ======================= q-point: ( 0.40 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 2.719 1.413 -2.063) 3.694 1.558 ( 2.719 1.413 2.063) 3.694 1.592 ( -1.037 0.230 -1.868) 2.149 1.592 ( -1.037 0.230 1.868) 2.149 2.084 ( 2.301 3.928 -6.617) 8.032 2.084 ( 2.301 3.928 6.617) 8.032 2.163 ( -1.789 3.317 -5.117) 6.355 2.163 ( -1.789 3.317 5.117) 6.355 2.774 ( 1.488 0.176 -1.436) 2.075 2.774 ( 1.488 0.176 1.436) 2.075 2.865 ( -2.945 0.333 -1.645) 3.390 2.865 ( -2.945 0.333 1.645) 3.390 4.889 ( 0.360 -5.487 -0.755) 5.550 4.889 ( 0.360 -5.487 0.755) 5.550 4.995 ( -0.219 -5.025 -0.435) 5.049 4.995 ( -0.219 -5.025 0.435) 5.049 5.215 ( 3.462 -4.518 -0.749) 5.740 5.215 ( 3.462 -4.518 0.749) 5.740 5.474 ( -1.255 -2.579 -1.058) 3.057 5.474 ( -1.255 -2.579 1.058) 3.057 6.009 ( -0.570 -11.126 -0.046) 11.141 6.009 ( -0.570 -11.126 0.046) 11.141 6.295 ( 0.364 -11.817 -0.732) 11.845 6.295 ( 0.364 -11.817 0.732) 11.845 ======================= Grid point 420 (136/147) ======================= q-point: ( 0.00 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 0.000 3.500 -1.859) 3.963 1.527 ( 0.000 3.500 1.859) 3.963 1.584 ( 0.000 -0.727 -3.796) 3.865 1.584 ( 0.000 -0.727 3.796) 3.865 2.009 ( 0.000 -1.722 -13.379) 13.490 2.009 ( 0.000 -1.722 13.379) 13.490 2.281 ( 0.000 1.577 -9.334) 9.466 2.281 ( 0.000 1.577 9.334) 9.466 2.798 ( 0.000 2.993 -0.004) 2.993 2.798 ( 0.000 2.993 0.004) 2.993 2.932 ( 0.000 -1.891 -2.841) 3.412 2.932 ( 0.000 -1.891 2.841) 3.412 4.735 ( 0.000 -7.291 -4.608) 8.625 4.735 ( 0.000 -7.291 4.608) 8.625 4.902 ( 0.000 -5.652 -3.191) 6.490 4.902 ( 0.000 -5.652 3.191) 6.490 5.023 ( 0.000 -2.844 -0.164) 2.848 5.023 ( 0.000 -2.844 0.164) 2.848 5.372 ( 0.000 -9.408 -1.485) 9.524 5.372 ( 0.000 -9.408 1.485) 9.524 5.795 ( 0.000 -12.524 -0.202) 12.526 5.795 ( 0.000 -12.524 0.202) 12.526 6.045 ( 0.000 -11.026 -1.153) 11.086 6.045 ( 0.000 -11.026 1.153) 11.086 ======================= Grid point 422 (137/147) ======================= q-point: ( 0.20 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 1.513 1.612 -2.386) 3.253 1.544 ( 1.513 1.612 2.386) 3.253 1.600 ( 1.509 1.052 -3.076) 3.584 1.600 ( 1.509 1.052 3.076) 3.584 2.040 ( 3.218 -1.419 -12.739) 13.216 2.040 ( 3.218 -1.419 12.739) 13.216 2.262 ( -2.054 1.445 -9.828) 10.144 2.262 ( -2.054 1.445 9.828) 10.144 2.793 ( -0.485 2.285 -0.330) 2.359 2.793 ( -0.485 2.285 0.330) 2.359 2.912 ( -1.908 -1.007 -2.384) 3.215 2.912 ( -1.908 -1.007 2.384) 3.215 4.750 ( 1.258 -6.979 -4.078) 8.181 4.750 ( 1.258 -6.979 4.078) 8.181 4.894 ( -0.700 -5.863 -2.866) 6.564 4.894 ( -0.700 -5.863 2.866) 6.564 5.056 ( 3.153 -3.676 -0.398) 4.859 5.056 ( 3.153 -3.676 0.398) 4.859 5.376 ( 0.426 -8.656 -1.263) 8.758 5.376 ( 0.426 -8.656 1.263) 8.758 5.790 ( -0.302 -11.773 -0.522) 11.789 5.790 ( -0.302 -11.773 0.522) 11.789 6.045 ( -0.184 -11.749 -1.041) 11.796 6.045 ( -0.184 -11.749 1.041) 11.796 ======================= Grid point 424 (138/147) ======================= q-point: ( 0.40 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 0.812 -0.359 -1.069) 1.390 1.569 ( 0.812 -0.359 1.069) 1.390 1.625 ( 0.824 2.881 -0.973) 3.151 1.625 ( 0.824 2.881 0.973) 3.151 2.120 ( 4.939 -0.500 -11.615) 12.632 2.120 ( 4.939 -0.500 11.615) 12.632 2.206 ( -3.935 0.907 -10.768) 11.500 2.206 ( -3.935 0.907 10.768) 11.500 2.785 ( -0.318 0.612 -0.288) 0.747 2.785 ( -0.318 0.612 0.288) 0.747 2.878 ( -1.278 0.841 -0.998) 1.826 2.878 ( -1.278 0.841 0.998) 1.826 4.769 ( 0.607 -6.404 -1.810) 6.682 4.769 ( 0.607 -6.404 1.810) 6.682 4.882 ( -0.442 -6.254 -1.335) 6.411 4.882 ( -0.442 -6.254 1.335) 6.411 5.113 ( 2.113 -5.493 -0.216) 5.890 5.113 ( 2.113 -5.493 0.216) 5.890 5.383 ( 0.187 -7.173 -0.533) 7.195 5.383 ( 0.187 -7.173 0.533) 7.195 5.789 ( 0.110 -9.948 -0.325) 9.954 5.789 ( 0.110 -9.948 0.325) 9.954 6.038 ( -0.348 -13.320 -0.478) 13.333 6.038 ( -0.348 -13.320 0.478) 13.333 ======================= Grid point 430 (139/147) ======================= q-point: ( 0.00 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 0.000 -0.556 -1.245) 1.364 1.560 ( 0.000 -0.556 1.245) 1.364 1.605 ( 0.000 3.164 -1.253) 3.403 1.605 ( 0.000 3.164 1.253) 3.403 1.971 ( 0.000 -1.628 -10.626) 10.749 1.971 ( 0.000 -1.628 10.626) 10.749 2.269 ( 0.000 -2.537 -10.773) 11.068 2.269 ( 0.000 -2.537 10.773) 11.068 2.814 ( 0.000 -3.055 -2.733) 4.099 2.814 ( 0.000 -3.055 2.733) 4.099 2.914 ( 0.000 1.321 -1.845) 2.269 2.914 ( 0.000 1.321 1.845) 2.269 4.585 ( 0.000 -7.605 -7.010) 10.343 4.585 ( 0.000 -7.605 7.010) 10.343 4.782 ( 0.000 -6.417 -5.727) 8.601 4.782 ( 0.000 -6.417 5.727) 8.601 4.977 ( 0.000 -2.028 -1.235) 2.374 4.977 ( 0.000 -2.028 1.235) 2.374 5.153 ( 0.000 -11.070 -0.708) 11.092 5.153 ( 0.000 -11.070 0.708) 11.092 5.555 ( 0.000 -11.316 -1.194) 11.379 5.555 ( 0.000 -11.316 1.194) 11.379 5.866 ( 0.000 -6.893 -0.547) 6.915 5.866 ( 0.000 -6.893 0.547) 6.915 ======================= Grid point 432 (140/147) ======================= q-point: ( 0.20 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( -0.051 -0.266 -2.917) 2.930 1.551 ( -0.051 -0.266 2.917) 2.930 1.646 ( 2.899 2.756 -2.155) 4.543 1.646 ( 2.899 2.756 2.155) 4.543 2.000 ( 3.164 -2.046 -10.307) 10.974 2.000 ( 3.164 -2.046 10.307) 10.974 2.250 ( -2.061 -2.412 -10.712) 11.172 2.250 ( -2.061 -2.412 10.712) 11.172 2.802 ( -1.137 -2.265 -2.827) 3.797 2.802 ( -1.137 -2.265 2.827) 3.797 2.908 ( -0.619 1.113 -1.763) 2.175 2.908 ( -0.619 1.113 1.763) 2.175 4.606 ( 1.952 -7.345 -6.518) 10.012 4.606 ( 1.952 -7.345 6.518) 10.012 4.770 ( -1.217 -6.632 -5.377) 8.624 4.770 ( -1.217 -6.632 5.377) 8.624 4.990 ( 1.189 -3.081 -0.976) 3.443 4.990 ( 1.189 -3.081 0.976) 3.443 5.171 ( 1.613 -10.544 -0.533) 10.681 5.171 ( 1.613 -10.544 0.533) 10.681 5.571 ( 1.996 -10.254 -1.589) 10.567 5.571 ( 1.996 -10.254 1.589) 10.567 5.850 ( -1.800 -7.448 -0.512) 7.679 5.850 ( -1.800 -7.448 0.512) 7.679 ======================= Grid point 434 (141/147) ======================= q-point: ( 0.40 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 0.458 -0.377 -1.277) 1.408 1.558 ( 0.458 -0.377 1.277) 1.408 1.685 ( 1.117 2.788 -0.749) 3.095 1.685 ( 1.117 2.788 0.749) 3.095 2.080 ( 4.603 -2.902 -8.664) 10.231 2.080 ( 4.603 -2.902 8.664) 10.231 2.194 ( -3.614 -2.099 -9.059) 9.976 2.194 ( -3.614 -2.099 9.059) 9.976 2.782 ( -0.747 -1.023 -1.384) 1.876 2.782 ( -0.747 -1.023 1.384) 1.876 2.896 ( -0.497 0.804 -0.780) 1.225 2.896 ( -0.497 0.804 0.780) 1.225 4.642 ( 1.401 -6.320 -3.636) 7.424 4.642 ( 1.401 -6.320 3.636) 7.424 4.745 ( -1.093 -7.564 -3.164) 8.272 4.745 ( -1.093 -7.564 3.164) 8.272 5.010 ( 0.694 -4.571 -0.395) 4.640 5.010 ( 0.694 -4.571 0.395) 4.640 5.195 ( 0.657 -10.540 -0.214) 10.563 5.195 ( 0.657 -10.540 0.214) 10.563 5.631 ( 3.665 -6.389 -1.088) 7.445 5.631 ( 3.665 -6.389 1.088) 7.445 5.799 ( -3.026 -9.856 -0.438) 10.320 5.799 ( -3.026 -9.856 0.438) 10.320 ======================= Grid point 440 (142/147) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 0.000 -0.226 -1.248) 1.268 1.550 ( 0.000 -0.226 1.248) 1.269 1.666 ( 0.000 2.710 -0.683) 2.795 1.666 ( 0.000 2.710 0.683) 2.795 1.955 ( 0.000 -0.064 -5.193) 5.194 1.955 ( 0.000 -0.064 5.193) 5.194 2.199 ( 0.000 -3.897 -8.879) 9.697 2.199 ( 0.000 -3.897 8.879) 9.697 2.712 ( 0.000 -5.991 -4.536) 7.514 2.712 ( 0.000 -5.991 4.536) 7.514 2.948 ( 0.000 1.242 -1.238) 1.753 2.948 ( 0.000 1.242 1.238) 1.753 4.442 ( 0.000 -6.436 -7.522) 9.900 4.442 ( 0.000 -6.436 7.522) 9.900 4.646 ( 0.000 -7.067 -6.412) 9.543 4.646 ( 0.000 -7.067 6.412) 9.543 4.893 ( 0.000 -5.987 -1.306) 6.128 4.893 ( 0.000 -5.987 1.306) 6.128 5.035 ( 0.000 -0.241 -2.078) 2.092 5.035 ( 0.000 -0.241 2.078) 2.092 5.356 ( 0.000 -8.450 -3.056) 8.985 5.356 ( 0.000 -8.450 3.056) 8.985 5.764 ( 0.000 -3.566 -1.021) 3.710 5.764 ( 0.000 -3.566 1.021) 3.710 ======================= Grid point 442 (143/147) ======================= q-point: ( 0.20 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 0.503 0.596 -2.040) 2.184 1.552 ( 0.503 0.596 2.040) 2.184 1.691 ( 2.074 1.567 -1.837) 3.183 1.691 ( 2.074 1.567 1.837) 3.183 1.971 ( 1.859 -0.920 -5.330) 5.719 1.971 ( 1.859 -0.920 5.330) 5.719 2.182 ( -1.888 -3.876 -8.192) 9.258 2.182 ( -1.888 -3.876 8.192) 9.258 2.728 ( 1.531 -4.175 -3.471) 5.641 2.728 ( 1.531 -4.175 3.471) 5.641 2.932 ( -1.631 0.670 -0.862) 1.963 2.932 ( -1.631 0.670 0.862) 1.963 4.465 ( 2.323 -6.478 -7.264) 10.006 4.465 ( 2.323 -6.478 7.264) 10.006 4.633 ( -1.464 -6.847 -6.311) 9.426 4.633 ( -1.464 -6.847 6.311) 9.426 4.903 ( 1.088 -5.474 -0.998) 5.670 4.903 ( 1.088 -5.474 0.998) 5.670 5.041 ( -0.032 -1.927 -1.808) 2.643 5.041 ( -0.032 -1.927 1.808) 2.643 5.392 ( 4.327 -7.387 -3.151) 9.122 5.392 ( 4.327 -7.387 3.151) 9.122 5.743 ( -2.503 -3.667 -0.994) 4.550 5.743 ( -2.503 -3.667 0.994) 4.550 ======================= Grid point 444 (144/147) ======================= q-point: ( 0.40 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 0.681 1.470 -0.973) 1.890 1.566 ( 0.681 1.470 0.973) 1.890 1.721 ( 0.935 0.562 -0.954) 1.449 1.721 ( 0.935 0.562 0.954) 1.449 2.024 ( 3.308 -2.483 -4.661) 6.232 2.024 ( 3.308 -2.483 4.661) 6.232 2.131 ( -3.182 -3.888 -5.708) 7.604 2.131 ( -3.182 -3.888 5.708) 7.604 2.756 ( 1.125 -0.934 -1.268) 1.935 2.756 ( 1.125 -0.934 1.268) 1.935 2.899 ( -1.349 -0.664 -0.281) 1.530 2.899 ( -1.349 -0.664 0.281) 1.530 4.518 ( 2.914 -6.000 -5.916) 8.916 4.518 ( 2.914 -6.000 5.916) 8.916 4.593 ( -2.572 -7.151 -5.515) 9.390 4.593 ( -2.572 -7.151 5.515) 9.390 4.932 ( 1.630 -3.547 -0.340) 3.918 4.932 ( 1.630 -3.547 0.340) 3.918 5.021 ( -1.632 -5.926 -0.688) 6.185 5.021 ( -1.632 -5.926 0.688) 6.185 5.517 ( 8.174 -4.924 -2.153) 9.782 5.517 ( 8.174 -4.924 2.153) 9.782 5.662 ( -6.204 -4.281 -1.212) 7.634 5.662 ( -6.204 -4.281 1.212) 7.634 ======================= Grid point 450 (145/147) ======================= q-point: ( 0.00 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 0.000 0.357 -0.084) 0.367 1.553 ( 0.000 0.357 0.084) 0.367 1.704 ( 0.000 1.020 -0.599) 1.183 1.704 ( 0.000 1.020 0.599) 1.183 1.958 ( 0.000 0.150 -1.177) 1.187 1.958 ( 0.000 0.150 1.177) 1.187 2.139 ( 0.000 -1.656 -3.740) 4.091 2.139 ( 0.000 -1.656 3.740) 4.091 2.615 ( 0.000 -2.946 -2.313) 3.745 2.615 ( 0.000 -2.946 2.313) 3.745 2.959 ( 0.000 0.057 -1.015) 1.017 2.959 ( 0.000 0.057 1.015) 1.017 4.347 ( 0.000 -2.663 -3.449) 4.357 4.347 ( 0.000 -2.663 3.449) 4.357 4.533 ( 0.000 -3.375 -2.553) 4.232 4.533 ( 0.000 -3.375 2.553) 4.232 4.813 ( 0.000 -1.901 -0.823) 2.071 4.813 ( 0.000 -1.901 0.823) 2.071 5.064 ( 0.000 1.955 -2.299) 3.018 5.064 ( 0.000 1.955 2.299) 3.018 5.226 ( 0.000 -4.213 -2.654) 4.979 5.226 ( 0.000 -4.213 2.654) 4.979 5.718 ( 0.000 -1.159 -0.457) 1.246 5.718 ( 0.000 -1.159 0.457) 1.246 ======================= Grid point 452 (146/147) ======================= q-point: ( 0.20 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 2.026 1.022 -0.394) 2.303 1.572 ( 2.026 1.022 0.394) 2.303 1.707 ( 0.130 0.178 -0.805) 0.834 1.707 ( 0.130 0.178 0.805) 0.834 1.958 ( 0.458 -0.373 -1.392) 1.512 1.958 ( 0.458 -0.373 1.392) 1.512 2.119 ( -2.181 -1.911 -3.168) 4.295 2.119 ( -2.181 -1.911 3.168) 4.295 2.666 ( 4.794 -1.641 -1.557) 5.301 2.666 ( 4.794 -1.641 1.557) 5.301 2.933 ( -2.642 -0.259 -0.844) 2.786 2.933 ( -2.642 -0.259 0.844) 2.786 4.368 ( 2.210 -2.745 -3.342) 4.857 4.368 ( 2.210 -2.745 3.342) 4.857 4.525 ( -1.052 -3.188 -2.674) 4.292 4.525 ( -1.052 -3.188 2.674) 4.292 4.827 ( 1.579 -1.869 -0.768) 2.564 4.827 ( 1.579 -1.869 0.768) 2.564 5.037 ( -3.119 0.423 -1.355) 3.426 5.037 ( -3.119 0.423 1.355) 3.426 5.288 ( 6.649 -2.848 -1.936) 7.488 5.288 ( 6.649 -2.848 1.936) 7.488 5.696 ( -2.612 -1.168 -0.454) 2.897 5.696 ( -2.612 -1.168 0.454) 2.897 ======================= Grid point 454 (147/147) ======================= q-point: ( 0.40 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 228 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 2.026 3.093 -0.241) 3.706 1.617 ( 2.026 3.093 0.241) 3.706 1.704 ( -0.394 -2.054 -0.566) 2.167 1.704 ( -0.394 -2.054 0.566) 2.167 1.988 ( 2.678 -0.931 -1.689) 3.300 1.988 ( 2.678 -0.931 1.689) 3.300 2.062 ( -3.626 -2.347 -2.225) 4.859 2.062 ( -3.626 -2.347 2.225) 4.859 2.760 ( 4.450 0.994 -0.462) 4.583 2.760 ( 4.450 0.994 0.462) 4.583 2.871 ( -3.489 -1.649 -0.425) 3.883 2.871 ( -3.489 -1.649 0.425) 3.883 4.423 ( 3.458 -2.815 -3.092) 5.427 4.423 ( 3.458 -2.815 3.092) 5.427 4.487 ( -2.994 -2.969 -2.859) 5.094 4.487 ( -2.994 -2.969 2.859) 5.094 4.875 ( 3.658 -1.602 -0.441) 4.018 4.875 ( 3.658 -1.602 0.441) 4.018 4.958 ( -4.767 -1.158 -0.235) 4.911 4.958 ( -4.767 -1.158 0.235) 4.911 5.450 ( 9.699 -1.659 -1.030) 9.893 5.450 ( 9.699 -1.659 1.030) 9.893 5.610 ( -6.803 -1.262 -0.572) 6.943 5.610 ( -6.803 -1.262 0.572) 6.943 =================== 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 3/18720 10.0 75.023 73.273 83.516 0.000 0.000 -0.000 3/18720 20.0 19.909 37.492 27.976 0.000 0.000 -0.000 3/18720 30.0 10.064 25.584 16.567 0.000 0.000 -0.000 3/18720 40.0 6.755 20.396 12.504 0.000 0.000 -0.000 3/18720 50.0 5.127 17.030 10.222 0.000 0.000 -0.000 3/18720 60.0 4.160 14.601 8.698 0.000 0.000 -0.000 3/18720 70.0 3.520 12.779 7.598 0.000 0.000 -0.000 3/18720 80.0 3.064 11.370 6.763 0.000 0.000 -0.000 3/18720 90.0 2.722 10.249 6.105 0.000 0.000 -0.000 3/18720 100.0 2.454 9.337 5.570 0.000 0.000 -0.000 3/18720 110.0 2.237 8.578 5.126 0.000 0.000 -0.000 3/18720 120.0 2.059 7.937 4.751 0.000 0.000 -0.000 3/18720 130.0 1.908 7.387 4.428 0.000 0.000 -0.000 3/18720 140.0 1.779 6.910 4.147 0.000 0.000 -0.000 3/18720 150.0 1.667 6.492 3.901 0.000 0.000 -0.000 3/18720 160.0 1.569 6.122 3.683 0.000 0.000 -0.000 3/18720 170.0 1.482 5.793 3.488 0.000 0.000 -0.000 3/18720 180.0 1.404 5.497 3.313 0.000 0.000 -0.000 3/18720 190.0 1.335 5.231 3.154 0.000 0.000 -0.000 3/18720 200.0 1.272 4.989 3.011 0.000 0.000 -0.000 3/18720 210.0 1.215 4.769 2.879 0.000 0.000 -0.000 3/18720 220.0 1.163 4.568 2.759 0.000 0.000 -0.000 3/18720 230.0 1.115 4.383 2.649 0.000 0.000 -0.000 3/18720 240.0 1.071 4.212 2.547 0.000 0.000 -0.000 3/18720 250.0 1.030 4.054 2.452 0.000 0.000 -0.000 3/18720 260.0 0.993 3.908 2.365 0.000 0.000 -0.000 3/18720 270.0 0.958 3.772 2.283 0.000 0.000 -0.000 3/18720 280.0 0.925 3.645 2.207 0.000 0.000 -0.000 3/18720 290.0 0.895 3.526 2.136 0.000 0.000 -0.000 3/18720 300.0 0.867 3.415 2.069 0.000 0.000 -0.000 3/18720 310.0 0.840 3.311 2.006 0.000 0.000 -0.000 3/18720 320.0 0.815 3.212 1.947 0.000 0.000 -0.000 3/18720 330.0 0.791 3.120 1.892 0.000 0.000 -0.000 3/18720 340.0 0.769 3.033 1.839 0.000 0.000 -0.000 3/18720 350.0 0.748 2.950 1.789 0.000 0.000 -0.000 3/18720 360.0 0.728 2.872 1.742 0.000 0.000 -0.000 3/18720 370.0 0.709 2.798 1.698 0.000 0.000 -0.000 3/18720 380.0 0.692 2.727 1.655 0.000 0.000 -0.000 3/18720 390.0 0.675 2.660 1.615 0.000 0.000 -0.000 3/18720 400.0 0.658 2.597 1.576 0.000 0.000 -0.000 3/18720 410.0 0.643 2.536 1.540 0.000 0.000 -0.000 3/18720 420.0 0.628 2.478 1.505 0.000 0.000 -0.000 3/18720 430.0 0.614 2.423 1.471 0.000 0.000 -0.000 3/18720 440.0 0.601 2.370 1.439 0.000 0.000 -0.000 3/18720 450.0 0.588 2.319 1.408 0.000 0.000 -0.000 3/18720 460.0 0.575 2.270 1.379 0.000 0.000 -0.000 3/18720 470.0 0.564 2.224 1.351 0.000 0.000 -0.000 3/18720 480.0 0.552 2.179 1.324 0.000 0.000 -0.000 3/18720 490.0 0.541 2.136 1.298 0.000 0.000 -0.000 3/18720 500.0 0.531 2.095 1.273 0.000 0.000 -0.000 3/18720 510.0 0.521 2.055 1.249 0.000 0.000 -0.000 3/18720 520.0 0.511 2.017 1.226 0.000 0.000 -0.000 3/18720 530.0 0.502 1.980 1.204 0.000 0.000 -0.000 3/18720 540.0 0.493 1.945 1.182 0.000 0.000 -0.000 3/18720 550.0 0.484 1.910 1.161 0.000 0.000 -0.000 3/18720 560.0 0.476 1.877 1.141 0.000 0.000 -0.000 3/18720 570.0 0.468 1.845 1.122 0.000 0.000 -0.000 3/18720 580.0 0.460 1.814 1.103 0.000 0.000 -0.000 3/18720 590.0 0.452 1.785 1.085 0.000 0.000 -0.000 3/18720 600.0 0.445 1.756 1.068 0.000 0.000 -0.000 3/18720 610.0 0.438 1.728 1.051 0.000 0.000 -0.000 3/18720 620.0 0.431 1.701 1.034 0.000 0.000 -0.000 3/18720 630.0 0.424 1.674 1.018 0.000 0.000 -0.000 3/18720 640.0 0.418 1.649 1.003 0.000 0.000 -0.000 3/18720 650.0 0.412 1.624 0.988 0.000 0.000 -0.000 3/18720 660.0 0.406 1.600 0.973 0.000 0.000 -0.000 3/18720 670.0 0.400 1.577 0.959 0.000 0.000 -0.000 3/18720 680.0 0.394 1.554 0.946 0.000 0.000 -0.000 3/18720 690.0 0.388 1.532 0.932 0.000 0.000 -0.000 3/18720 700.0 0.383 1.511 0.919 0.000 0.000 -0.000 3/18720 710.0 0.378 1.490 0.907 0.000 0.000 -0.000 3/18720 720.0 0.373 1.470 0.894 0.000 0.000 -0.000 3/18720 730.0 0.368 1.450 0.882 0.000 0.000 -0.000 3/18720 740.0 0.363 1.431 0.871 0.000 0.000 -0.000 3/18720 750.0 0.358 1.413 0.860 0.000 0.000 -0.000 3/18720 760.0 0.353 1.394 0.849 0.000 0.000 -0.000 3/18720 770.0 0.349 1.377 0.838 0.000 0.000 -0.000 3/18720 780.0 0.345 1.359 0.827 0.000 0.000 -0.000 3/18720 790.0 0.340 1.343 0.817 0.000 0.000 -0.000 3/18720 800.0 0.336 1.326 0.807 0.000 0.000 -0.000 3/18720 810.0 0.332 1.310 0.797 0.000 0.000 -0.000 3/18720 820.0 0.328 1.295 0.788 0.000 0.000 -0.000 3/18720 830.0 0.324 1.279 0.779 0.000 0.000 -0.000 3/18720 840.0 0.320 1.264 0.770 0.000 0.000 -0.000 3/18720 850.0 0.317 1.250 0.761 0.000 0.000 -0.000 3/18720 860.0 0.313 1.236 0.752 0.000 0.000 -0.000 3/18720 870.0 0.310 1.222 0.744 0.000 0.000 -0.000 3/18720 880.0 0.306 1.208 0.735 0.000 0.000 -0.000 3/18720 890.0 0.303 1.195 0.727 0.000 0.000 -0.000 3/18720 900.0 0.300 1.182 0.719 0.000 0.000 -0.000 3/18720 910.0 0.296 1.169 0.712 0.000 0.000 -0.000 3/18720 920.0 0.293 1.156 0.704 0.000 0.000 -0.000 3/18720 930.0 0.290 1.144 0.697 0.000 0.000 -0.000 3/18720 940.0 0.287 1.132 0.689 0.000 0.000 -0.000 3/18720 950.0 0.284 1.121 0.682 0.000 0.000 -0.000 3/18720 960.0 0.281 1.109 0.675 0.000 0.000 -0.000 3/18720 970.0 0.278 1.098 0.668 0.000 0.000 -0.000 3/18720 980.0 0.276 1.087 0.662 0.000 0.000 -0.000 3/18720 990.0 0.273 1.076 0.655 0.000 0.000 -0.000 3/18720 1000.0 0.270 1.066 0.649 0.000 0.000 -0.000 3/18720 Thermal conductivity related properties were written into "kappa-m51312.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:38:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|