----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:32:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.757206081008443 0.000000000000000 0.000000000000000 b -3.878603040504221 6.717937528544439 0.000000000000000 c 0.000000000000000 0.000000000000000 4.556670640000000 Atomic positions (fractional): *1 Na 0.24194576567480 0.00000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.24194576567480 0.00000000000000 22.990 3 Na 0.75805423432520 0.75805423432520 0.00000000000000 22.990 *4 As 0.33333333333333 0.66666666666667 0.00000000000000 74.922 *5 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 6 As 0.66666666666667 0.33333333333333 0.00000000000000 74.922 *7 Sr 0.41543205063560 0.41543205063560 0.50000000000000 87.620 8 Sr 0.58456794936440 0.00000000000000 0.50000000000000 87.620 9 Sr 0.00000000000000 0.58456794936440 0.50000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.757206081008443 0.000000000000000 0.000000000000000 b -3.878603040504221 6.717937528544439 0.000000000000000 c 0.000000000000000 0.000000000000000 4.556670640000000 Atomic positions (fractional): *1 Na 0.24194576567480 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.00000000000000 0.24194576567480 0.00000000000000 22.990 > 2 3 Na 0.75805423432520 0.75805423432520 0.00000000000000 22.990 > 3 *4 As 0.33333333333333 0.66666666666667 0.00000000000000 74.922 > 4 *5 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 > 5 6 As 0.66666666666667 0.33333333333333 0.00000000000000 74.922 > 6 *7 Sr 0.41543205063560 0.41543205063560 0.50000000000000 87.620 > 7 8 Sr 0.58456794936440 0.00000000000000 0.50000000000000 87.620 > 8 9 Sr 0.00000000000000 0.58456794936440 0.50000000000000 87.620 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.514412162016885 0.000000000000000 0.000000000000000 b -7.757206081008442 13.435875057088879 0.000000000000000 c 0.000000000000000 0.000000000000000 18.226682560000000 Atomic positions (fractional): *1 Na 0.12097288283740 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.62097288283740 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.12097288283740 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.62097288283740 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.12097288283740 0.00000000000000 0.25000000000000 22.990 > 1 6 Na 0.62097288283740 0.00000000000000 0.25000000000000 22.990 > 1 7 Na 0.12097288283740 0.50000000000000 0.25000000000000 22.990 > 1 8 Na 0.62097288283740 0.50000000000000 0.25000000000000 22.990 > 1 9 Na 0.12097288283740 0.00000000000000 0.50000000000000 22.990 > 1 10 Na 0.62097288283740 0.00000000000000 0.50000000000000 22.990 > 1 11 Na 0.12097288283740 0.50000000000000 0.50000000000000 22.990 > 1 12 Na 0.62097288283740 0.50000000000000 0.50000000000000 22.990 > 1 13 Na 0.12097288283740 0.00000000000000 0.75000000000000 22.990 > 1 14 Na 0.62097288283740 0.00000000000000 0.75000000000000 22.990 > 1 15 Na 0.12097288283740 0.50000000000000 0.75000000000000 22.990 > 1 16 Na 0.62097288283740 0.50000000000000 0.75000000000000 22.990 > 1 17 Na 0.00000000000000 0.12097288283740 0.00000000000000 22.990 > 2 18 Na 0.50000000000000 0.12097288283740 0.00000000000000 22.990 > 2 19 Na 0.00000000000000 0.62097288283740 0.00000000000000 22.990 > 2 20 Na 0.50000000000000 0.62097288283740 0.00000000000000 22.990 > 2 21 Na 0.00000000000000 0.12097288283740 0.25000000000000 22.990 > 2 22 Na 0.50000000000000 0.12097288283740 0.25000000000000 22.990 > 2 23 Na 0.00000000000000 0.62097288283740 0.25000000000000 22.990 > 2 24 Na 0.50000000000000 0.62097288283740 0.25000000000000 22.990 > 2 25 Na 0.00000000000000 0.12097288283740 0.50000000000000 22.990 > 2 26 Na 0.50000000000000 0.12097288283740 0.50000000000000 22.990 > 2 27 Na 0.00000000000000 0.62097288283740 0.50000000000000 22.990 > 2 28 Na 0.50000000000000 0.62097288283740 0.50000000000000 22.990 > 2 29 Na 0.00000000000000 0.12097288283740 0.75000000000000 22.990 > 2 30 Na 0.50000000000000 0.12097288283740 0.75000000000000 22.990 > 2 31 Na 0.00000000000000 0.62097288283740 0.75000000000000 22.990 > 2 32 Na 0.50000000000000 0.62097288283740 0.75000000000000 22.990 > 2 33 Na 0.37902711716260 0.37902711716260 0.00000000000000 22.990 > 3 34 Na 0.87902711716260 0.37902711716260 0.00000000000000 22.990 > 3 35 Na 0.37902711716260 0.87902711716260 0.00000000000000 22.990 > 3 36 Na 0.87902711716260 0.87902711716260 0.00000000000000 22.990 > 3 37 Na 0.37902711716260 0.37902711716260 0.25000000000000 22.990 > 3 38 Na 0.87902711716260 0.37902711716260 0.25000000000000 22.990 > 3 39 Na 0.37902711716260 0.87902711716260 0.25000000000000 22.990 > 3 40 Na 0.87902711716260 0.87902711716260 0.25000000000000 22.990 > 3 41 Na 0.37902711716260 0.37902711716260 0.50000000000000 22.990 > 3 42 Na 0.87902711716260 0.37902711716260 0.50000000000000 22.990 > 3 43 Na 0.37902711716260 0.87902711716260 0.50000000000000 22.990 > 3 44 Na 0.87902711716260 0.87902711716260 0.50000000000000 22.990 > 3 45 Na 0.37902711716260 0.37902711716260 0.75000000000000 22.990 > 3 46 Na 0.87902711716260 0.37902711716260 0.75000000000000 22.990 > 3 47 Na 0.37902711716260 0.87902711716260 0.75000000000000 22.990 > 3 48 Na 0.87902711716260 0.87902711716260 0.75000000000000 22.990 > 3 *49 As 0.16666666666667 0.33333333333333 0.00000000000000 74.922 > 4 50 As 0.66666666666667 0.33333333333333 0.00000000000000 74.922 > 4 51 As 0.16666666666667 0.83333333333333 0.00000000000000 74.922 > 4 52 As 0.66666666666667 0.83333333333333 0.00000000000000 74.922 > 4 53 As 0.16666666666667 0.33333333333333 0.25000000000000 74.922 > 4 54 As 0.66666666666667 0.33333333333333 0.25000000000000 74.922 > 4 55 As 0.16666666666667 0.83333333333333 0.25000000000000 74.922 > 4 56 As 0.66666666666667 0.83333333333333 0.25000000000000 74.922 > 4 57 As 0.16666666666667 0.33333333333333 0.50000000000000 74.922 > 4 58 As 0.66666666666667 0.33333333333333 0.50000000000000 74.922 > 4 59 As 0.16666666666667 0.83333333333333 0.50000000000000 74.922 > 4 60 As 0.66666666666667 0.83333333333333 0.50000000000000 74.922 > 4 61 As 0.16666666666667 0.33333333333333 0.75000000000000 74.922 > 4 62 As 0.66666666666667 0.33333333333333 0.75000000000000 74.922 > 4 63 As 0.16666666666667 0.83333333333333 0.75000000000000 74.922 > 4 64 As 0.66666666666667 0.83333333333333 0.75000000000000 74.922 > 4 *65 As 0.00000000000000 0.00000000000000 0.12500000000000 74.922 > 5 66 As 0.50000000000000 0.00000000000000 0.12500000000000 74.922 > 5 67 As 0.00000000000000 0.50000000000000 0.12500000000000 74.922 > 5 68 As 0.50000000000000 0.50000000000000 0.12500000000000 74.922 > 5 69 As 0.00000000000000 0.00000000000000 0.37500000000000 74.922 > 5 70 As 0.50000000000000 0.00000000000000 0.37500000000000 74.922 > 5 71 As 0.00000000000000 0.50000000000000 0.37500000000000 74.922 > 5 72 As 0.50000000000000 0.50000000000000 0.37500000000000 74.922 > 5 73 As 0.00000000000000 0.00000000000000 0.62500000000000 74.922 > 5 74 As 0.50000000000000 0.00000000000000 0.62500000000000 74.922 > 5 75 As 0.00000000000000 0.50000000000000 0.62500000000000 74.922 > 5 76 As 0.50000000000000 0.50000000000000 0.62500000000000 74.922 > 5 77 As 0.00000000000000 0.00000000000000 0.87500000000000 74.922 > 5 78 As 0.50000000000000 0.00000000000000 0.87500000000000 74.922 > 5 79 As 0.00000000000000 0.50000000000000 0.87500000000000 74.922 > 5 80 As 0.50000000000000 0.50000000000000 0.87500000000000 74.922 > 5 81 As 0.33333333333333 0.16666666666667 0.00000000000000 74.922 > 6 82 As 0.83333333333333 0.16666666666667 0.00000000000000 74.922 > 6 83 As 0.33333333333333 0.66666666666667 0.00000000000000 74.922 > 6 84 As 0.83333333333333 0.66666666666667 0.00000000000000 74.922 > 6 85 As 0.33333333333333 0.16666666666667 0.25000000000000 74.922 > 6 86 As 0.83333333333333 0.16666666666667 0.25000000000000 74.922 > 6 87 As 0.33333333333333 0.66666666666667 0.25000000000000 74.922 > 6 88 As 0.83333333333333 0.66666666666667 0.25000000000000 74.922 > 6 89 As 0.33333333333333 0.16666666666667 0.50000000000000 74.922 > 6 90 As 0.83333333333333 0.16666666666667 0.50000000000000 74.922 > 6 91 As 0.33333333333333 0.66666666666667 0.50000000000000 74.922 > 6 92 As 0.83333333333333 0.66666666666667 0.50000000000000 74.922 > 6 93 As 0.33333333333333 0.16666666666667 0.75000000000000 74.922 > 6 94 As 0.83333333333333 0.16666666666667 0.75000000000000 74.922 > 6 95 As 0.33333333333333 0.66666666666667 0.75000000000000 74.922 > 6 96 As 0.83333333333333 0.66666666666667 0.75000000000000 74.922 > 6 *97 Sr 0.20771602531780 0.20771602531780 0.12500000000000 87.620 > 7 98 Sr 0.70771602531780 0.20771602531780 0.12500000000000 87.620 > 7 99 Sr 0.20771602531780 0.70771602531780 0.12500000000000 87.620 > 7 100 Sr 0.70771602531780 0.70771602531780 0.12500000000000 87.620 > 7 101 Sr 0.20771602531780 0.20771602531780 0.37500000000000 87.620 > 7 102 Sr 0.70771602531780 0.20771602531780 0.37500000000000 87.620 > 7 103 Sr 0.20771602531780 0.70771602531780 0.37500000000000 87.620 > 7 104 Sr 0.70771602531780 0.70771602531780 0.37500000000000 87.620 > 7 105 Sr 0.20771602531780 0.20771602531780 0.62500000000000 87.620 > 7 106 Sr 0.70771602531780 0.20771602531780 0.62500000000000 87.620 > 7 107 Sr 0.20771602531780 0.70771602531780 0.62500000000000 87.620 > 7 108 Sr 0.70771602531780 0.70771602531780 0.62500000000000 87.620 > 7 109 Sr 0.20771602531780 0.20771602531780 0.87500000000000 87.620 > 7 110 Sr 0.70771602531780 0.20771602531780 0.87500000000000 87.620 > 7 111 Sr 0.20771602531780 0.70771602531780 0.87500000000000 87.620 > 7 112 Sr 0.70771602531780 0.70771602531780 0.87500000000000 87.620 > 7 113 Sr 0.29228397468220 0.00000000000000 0.12500000000000 87.620 > 8 114 Sr 0.79228397468220 0.00000000000000 0.12500000000000 87.620 > 8 115 Sr 0.29228397468220 0.50000000000000 0.12500000000000 87.620 > 8 116 Sr 0.79228397468220 0.50000000000000 0.12500000000000 87.620 > 8 117 Sr 0.29228397468220 0.00000000000000 0.37500000000000 87.620 > 8 118 Sr 0.79228397468220 0.00000000000000 0.37500000000000 87.620 > 8 119 Sr 0.29228397468220 0.50000000000000 0.37500000000000 87.620 > 8 120 Sr 0.79228397468220 0.50000000000000 0.37500000000000 87.620 > 8 121 Sr 0.29228397468220 0.00000000000000 0.62500000000000 87.620 > 8 122 Sr 0.79228397468220 0.00000000000000 0.62500000000000 87.620 > 8 123 Sr 0.29228397468220 0.50000000000000 0.62500000000000 87.620 > 8 124 Sr 0.79228397468220 0.50000000000000 0.62500000000000 87.620 > 8 125 Sr 0.29228397468220 0.00000000000000 0.87500000000000 87.620 > 8 126 Sr 0.79228397468220 0.00000000000000 0.87500000000000 87.620 > 8 127 Sr 0.29228397468220 0.50000000000000 0.87500000000000 87.620 > 8 128 Sr 0.79228397468220 0.50000000000000 0.87500000000000 87.620 > 8 129 Sr 0.00000000000000 0.29228397468220 0.12500000000000 87.620 > 9 130 Sr 0.50000000000000 0.29228397468220 0.12500000000000 87.620 > 9 131 Sr 0.00000000000000 0.79228397468220 0.12500000000000 87.620 > 9 132 Sr 0.50000000000000 0.79228397468220 0.12500000000000 87.620 > 9 133 Sr 0.00000000000000 0.29228397468220 0.37500000000000 87.620 > 9 134 Sr 0.50000000000000 0.29228397468220 0.37500000000000 87.620 > 9 135 Sr 0.00000000000000 0.79228397468220 0.37500000000000 87.620 > 9 136 Sr 0.50000000000000 0.79228397468220 0.37500000000000 87.620 > 9 137 Sr 0.00000000000000 0.29228397468220 0.62500000000000 87.620 > 9 138 Sr 0.50000000000000 0.29228397468220 0.62500000000000 87.620 > 9 139 Sr 0.00000000000000 0.79228397468220 0.62500000000000 87.620 > 9 140 Sr 0.50000000000000 0.79228397468220 0.62500000000000 87.620 > 9 141 Sr 0.00000000000000 0.29228397468220 0.87500000000000 87.620 > 9 142 Sr 0.50000000000000 0.29228397468220 0.87500000000000 87.620 > 9 143 Sr 0.00000000000000 0.79228397468220 0.87500000000000 87.620 > 9 144 Sr 0.50000000000000 0.79228397468220 0.87500000000000 87.620 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.3554791 -0.0000000 0.0000000 0.0000000 10.3554791 0.0000000 0.0000000 0.0000000 14.0686006 -------------------------- Born effective charges -------------------------- 1 Na 1.0956361 -0.0000000 0.0000000 0.0000000 0.9565304 0.0000000 0.0000000 0.0000000 0.9178305 2 Na 0.9913068 -0.0602345 0.0000000 -0.0602345 1.0608597 0.0000000 0.0000000 0.0000000 0.9178305 3 Na 0.9913068 0.0602345 0.0000000 0.0602345 1.0608597 0.0000000 0.0000000 0.0000000 0.9178305 4 As -3.0299394 0.1328473 0.0000000 -0.1328473 -3.0299394 0.0000000 0.0000000 0.0000000 -4.3634056 5 As -3.4377379 -0.0000000 0.0000000 0.0000000 -3.4377379 0.0000000 0.0000000 0.0000000 -2.4470871 6 As -3.0299394 -0.1328473 0.0000000 0.1328473 -3.0299394 0.0000000 0.0000000 0.0000000 -4.3634056 7 Sr 2.2082053 -0.1185005 0.0000000 -0.1185005 2.0713727 0.0000000 0.0000000 0.0000000 2.8068023 8 Sr 2.0029564 0.0000000 0.0000000 0.0000000 2.2766216 0.0000000 0.0000000 0.0000000 2.8068023 9 Sr 2.2082053 0.1185005 0.0000000 0.1185005 2.0713727 0.0000000 0.0000000 0.0000000 2.8068023 ---------------------------------------------------------------------------- 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: 6426/6426 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 582 Number of blocks in projector: 313 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 318 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 107 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (582, 571), data: False |-- (1, 1), data: True |-- (107, 103), data: True |-- (156, 156), data: True |-- (318, 311), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.019 Solver_block: 100 / 160 - Time: 0.564 Solver_block: 160 / 160 - Time: 0.379 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.967 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 6426/6426 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 582 Number of blocks in projector: 313 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 318 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 107 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (582, 571), data: False |-- (1, 1), data: True |-- (107, 103), data: True |-- (156, 156), data: True |-- (318, 311), 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 23:32:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:32:29]------------------------- 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 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.757206081008443 0.000000000000000 0.000000000000000 b -3.878603040504221 6.717937528544439 0.000000000000000 c 0.000000000000000 0.000000000000000 4.556670640000000 Atomic positions (fractional): 1 Na 0.24194576567480 0.00000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.24194576567480 0.00000000000000 22.990 3 Na 0.75805423432520 0.75805423432520 0.00000000000000 22.990 4 As 0.33333333333333 0.66666666666667 0.00000000000000 74.922 5 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 6 As 0.66666666666667 0.33333333333333 0.00000000000000 74.922 7 Sr 0.41543205063560 0.41543205063560 0.50000000000000 87.620 8 Sr 0.58456794936440 0.00000000000000 0.50000000000000 87.620 9 Sr 0.00000000000000 0.58456794936440 0.50000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.514412162016885 0.000000000000000 0.000000000000000 b -7.757206081008442 13.435875057088879 0.000000000000000 c 0.000000000000000 0.000000000000000 18.226682560000000 Atomic positions (fractional): 1 Na 0.12097288283740 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.62097288283740 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.12097288283740 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.62097288283740 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.12097288283740 0.00000000000000 0.25000000000000 22.990 > 1 6 Na 0.62097288283740 0.00000000000000 0.25000000000000 22.990 > 1 7 Na 0.12097288283740 0.50000000000000 0.25000000000000 22.990 > 1 8 Na 0.62097288283740 0.50000000000000 0.25000000000000 22.990 > 1 9 Na 0.12097288283740 0.00000000000000 0.50000000000000 22.990 > 1 10 Na 0.62097288283740 0.00000000000000 0.50000000000000 22.990 > 1 11 Na 0.12097288283740 0.50000000000000 0.50000000000000 22.990 > 1 12 Na 0.62097288283740 0.50000000000000 0.50000000000000 22.990 > 1 13 Na 0.12097288283740 0.00000000000000 0.75000000000000 22.990 > 1 14 Na 0.62097288283740 0.00000000000000 0.75000000000000 22.990 > 1 15 Na 0.12097288283740 0.50000000000000 0.75000000000000 22.990 > 1 16 Na 0.62097288283740 0.50000000000000 0.75000000000000 22.990 > 1 17 Na 0.00000000000000 0.12097288283740 0.00000000000000 22.990 > 17 18 Na 0.50000000000000 0.12097288283740 0.00000000000000 22.990 > 17 19 Na 0.00000000000000 0.62097288283740 0.00000000000000 22.990 > 17 20 Na 0.50000000000000 0.62097288283740 0.00000000000000 22.990 > 17 21 Na 0.00000000000000 0.12097288283740 0.25000000000000 22.990 > 17 22 Na 0.50000000000000 0.12097288283740 0.25000000000000 22.990 > 17 23 Na 0.00000000000000 0.62097288283740 0.25000000000000 22.990 > 17 24 Na 0.50000000000000 0.62097288283740 0.25000000000000 22.990 > 17 25 Na 0.00000000000000 0.12097288283740 0.50000000000000 22.990 > 17 26 Na 0.50000000000000 0.12097288283740 0.50000000000000 22.990 > 17 27 Na 0.00000000000000 0.62097288283740 0.50000000000000 22.990 > 17 28 Na 0.50000000000000 0.62097288283740 0.50000000000000 22.990 > 17 29 Na 0.00000000000000 0.12097288283740 0.75000000000000 22.990 > 17 30 Na 0.50000000000000 0.12097288283740 0.75000000000000 22.990 > 17 31 Na 0.00000000000000 0.62097288283740 0.75000000000000 22.990 > 17 32 Na 0.50000000000000 0.62097288283740 0.75000000000000 22.990 > 17 33 Na 0.37902711716260 0.37902711716260 0.00000000000000 22.990 > 33 34 Na 0.87902711716260 0.37902711716260 0.00000000000000 22.990 > 33 35 Na 0.37902711716260 0.87902711716260 0.00000000000000 22.990 > 33 36 Na 0.87902711716260 0.87902711716260 0.00000000000000 22.990 > 33 37 Na 0.37902711716260 0.37902711716260 0.25000000000000 22.990 > 33 38 Na 0.87902711716260 0.37902711716260 0.25000000000000 22.990 > 33 39 Na 0.37902711716260 0.87902711716260 0.25000000000000 22.990 > 33 40 Na 0.87902711716260 0.87902711716260 0.25000000000000 22.990 > 33 41 Na 0.37902711716260 0.37902711716260 0.50000000000000 22.990 > 33 42 Na 0.87902711716260 0.37902711716260 0.50000000000000 22.990 > 33 43 Na 0.37902711716260 0.87902711716260 0.50000000000000 22.990 > 33 44 Na 0.87902711716260 0.87902711716260 0.50000000000000 22.990 > 33 45 Na 0.37902711716260 0.37902711716260 0.75000000000000 22.990 > 33 46 Na 0.87902711716260 0.37902711716260 0.75000000000000 22.990 > 33 47 Na 0.37902711716260 0.87902711716260 0.75000000000000 22.990 > 33 48 Na 0.87902711716260 0.87902711716260 0.75000000000000 22.990 > 33 49 As 0.16666666666667 0.33333333333333 0.00000000000000 74.922 > 49 50 As 0.66666666666667 0.33333333333333 0.00000000000000 74.922 > 49 51 As 0.16666666666667 0.83333333333333 0.00000000000000 74.922 > 49 52 As 0.66666666666667 0.83333333333333 0.00000000000000 74.922 > 49 53 As 0.16666666666667 0.33333333333333 0.25000000000000 74.922 > 49 54 As 0.66666666666667 0.33333333333333 0.25000000000000 74.922 > 49 55 As 0.16666666666667 0.83333333333333 0.25000000000000 74.922 > 49 56 As 0.66666666666667 0.83333333333333 0.25000000000000 74.922 > 49 57 As 0.16666666666667 0.33333333333333 0.50000000000000 74.922 > 49 58 As 0.66666666666667 0.33333333333333 0.50000000000000 74.922 > 49 59 As 0.16666666666667 0.83333333333333 0.50000000000000 74.922 > 49 60 As 0.66666666666667 0.83333333333333 0.50000000000000 74.922 > 49 61 As 0.16666666666667 0.33333333333333 0.75000000000000 74.922 > 49 62 As 0.66666666666667 0.33333333333333 0.75000000000000 74.922 > 49 63 As 0.16666666666667 0.83333333333333 0.75000000000000 74.922 > 49 64 As 0.66666666666667 0.83333333333333 0.75000000000000 74.922 > 49 65 As 0.00000000000000 0.00000000000000 0.12500000000000 74.922 > 65 66 As 0.50000000000000 0.00000000000000 0.12500000000000 74.922 > 65 67 As 0.00000000000000 0.50000000000000 0.12500000000000 74.922 > 65 68 As 0.50000000000000 0.50000000000000 0.12500000000000 74.922 > 65 69 As 0.00000000000000 0.00000000000000 0.37500000000000 74.922 > 65 70 As 0.50000000000000 0.00000000000000 0.37500000000000 74.922 > 65 71 As 0.00000000000000 0.50000000000000 0.37500000000000 74.922 > 65 72 As 0.50000000000000 0.50000000000000 0.37500000000000 74.922 > 65 73 As 0.00000000000000 0.00000000000000 0.62500000000000 74.922 > 65 74 As 0.50000000000000 0.00000000000000 0.62500000000000 74.922 > 65 75 As 0.00000000000000 0.50000000000000 0.62500000000000 74.922 > 65 76 As 0.50000000000000 0.50000000000000 0.62500000000000 74.922 > 65 77 As 0.00000000000000 0.00000000000000 0.87500000000000 74.922 > 65 78 As 0.50000000000000 0.00000000000000 0.87500000000000 74.922 > 65 79 As 0.00000000000000 0.50000000000000 0.87500000000000 74.922 > 65 80 As 0.50000000000000 0.50000000000000 0.87500000000000 74.922 > 65 81 As 0.33333333333333 0.16666666666667 0.00000000000000 74.922 > 81 82 As 0.83333333333333 0.16666666666667 0.00000000000000 74.922 > 81 83 As 0.33333333333333 0.66666666666667 0.00000000000000 74.922 > 81 84 As 0.83333333333333 0.66666666666667 0.00000000000000 74.922 > 81 85 As 0.33333333333333 0.16666666666667 0.25000000000000 74.922 > 81 86 As 0.83333333333333 0.16666666666667 0.25000000000000 74.922 > 81 87 As 0.33333333333333 0.66666666666667 0.25000000000000 74.922 > 81 88 As 0.83333333333333 0.66666666666667 0.25000000000000 74.922 > 81 89 As 0.33333333333333 0.16666666666667 0.50000000000000 74.922 > 81 90 As 0.83333333333333 0.16666666666667 0.50000000000000 74.922 > 81 91 As 0.33333333333333 0.66666666666667 0.50000000000000 74.922 > 81 92 As 0.83333333333333 0.66666666666667 0.50000000000000 74.922 > 81 93 As 0.33333333333333 0.16666666666667 0.75000000000000 74.922 > 81 94 As 0.83333333333333 0.16666666666667 0.75000000000000 74.922 > 81 95 As 0.33333333333333 0.66666666666667 0.75000000000000 74.922 > 81 96 As 0.83333333333333 0.66666666666667 0.75000000000000 74.922 > 81 97 Sr 0.20771602531780 0.20771602531780 0.12500000000000 87.620 > 97 98 Sr 0.70771602531780 0.20771602531780 0.12500000000000 87.620 > 97 99 Sr 0.20771602531780 0.70771602531780 0.12500000000000 87.620 > 97 100 Sr 0.70771602531780 0.70771602531780 0.12500000000000 87.620 > 97 101 Sr 0.20771602531780 0.20771602531780 0.37500000000000 87.620 > 97 102 Sr 0.70771602531780 0.20771602531780 0.37500000000000 87.620 > 97 103 Sr 0.20771602531780 0.70771602531780 0.37500000000000 87.620 > 97 104 Sr 0.70771602531780 0.70771602531780 0.37500000000000 87.620 > 97 105 Sr 0.20771602531780 0.20771602531780 0.62500000000000 87.620 > 97 106 Sr 0.70771602531780 0.20771602531780 0.62500000000000 87.620 > 97 107 Sr 0.20771602531780 0.70771602531780 0.62500000000000 87.620 > 97 108 Sr 0.70771602531780 0.70771602531780 0.62500000000000 87.620 > 97 109 Sr 0.20771602531780 0.20771602531780 0.87500000000000 87.620 > 97 110 Sr 0.70771602531780 0.20771602531780 0.87500000000000 87.620 > 97 111 Sr 0.20771602531780 0.70771602531780 0.87500000000000 87.620 > 97 112 Sr 0.70771602531780 0.70771602531780 0.87500000000000 87.620 > 97 113 Sr 0.29228397468220 0.00000000000000 0.12500000000000 87.620 > 113 114 Sr 0.79228397468220 0.00000000000000 0.12500000000000 87.620 > 113 115 Sr 0.29228397468220 0.50000000000000 0.12500000000000 87.620 > 113 116 Sr 0.79228397468220 0.50000000000000 0.12500000000000 87.620 > 113 117 Sr 0.29228397468220 0.00000000000000 0.37500000000000 87.620 > 113 118 Sr 0.79228397468220 0.00000000000000 0.37500000000000 87.620 > 113 119 Sr 0.29228397468220 0.50000000000000 0.37500000000000 87.620 > 113 120 Sr 0.79228397468220 0.50000000000000 0.37500000000000 87.620 > 113 121 Sr 0.29228397468220 0.00000000000000 0.62500000000000 87.620 > 113 122 Sr 0.79228397468220 0.00000000000000 0.62500000000000 87.620 > 113 123 Sr 0.29228397468220 0.50000000000000 0.62500000000000 87.620 > 113 124 Sr 0.79228397468220 0.50000000000000 0.62500000000000 87.620 > 113 125 Sr 0.29228397468220 0.00000000000000 0.87500000000000 87.620 > 113 126 Sr 0.79228397468220 0.00000000000000 0.87500000000000 87.620 > 113 127 Sr 0.29228397468220 0.50000000000000 0.87500000000000 87.620 > 113 128 Sr 0.79228397468220 0.50000000000000 0.87500000000000 87.620 > 113 129 Sr 0.00000000000000 0.29228397468220 0.12500000000000 87.620 > 129 130 Sr 0.50000000000000 0.29228397468220 0.12500000000000 87.620 > 129 131 Sr 0.00000000000000 0.79228397468220 0.12500000000000 87.620 > 129 132 Sr 0.50000000000000 0.79228397468220 0.12500000000000 87.620 > 129 133 Sr 0.00000000000000 0.29228397468220 0.37500000000000 87.620 > 129 134 Sr 0.50000000000000 0.29228397468220 0.37500000000000 87.620 > 129 135 Sr 0.00000000000000 0.79228397468220 0.37500000000000 87.620 > 129 136 Sr 0.50000000000000 0.79228397468220 0.37500000000000 87.620 > 129 137 Sr 0.00000000000000 0.29228397468220 0.62500000000000 87.620 > 129 138 Sr 0.50000000000000 0.29228397468220 0.62500000000000 87.620 > 129 139 Sr 0.00000000000000 0.79228397468220 0.62500000000000 87.620 > 129 140 Sr 0.50000000000000 0.79228397468220 0.62500000000000 87.620 > 129 141 Sr 0.00000000000000 0.29228397468220 0.87500000000000 87.620 > 129 142 Sr 0.50000000000000 0.29228397468220 0.87500000000000 87.620 > 129 143 Sr 0.00000000000000 0.79228397468220 0.87500000000000 87.620 > 129 144 Sr 0.50000000000000 0.79228397468220 0.87500000000000 87.620 > 129 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.3554791 -0.0000000 0.0000000 0.0000000 10.3554791 0.0000000 0.0000000 0.0000000 14.0686006 -------------------------- Born effective charges -------------------------- 1 Na 1.0956361 -0.0000000 0.0000000 0.0000000 0.9565304 0.0000000 0.0000000 0.0000000 0.9178305 2 Na 0.9913068 -0.0602345 0.0000000 -0.0602345 1.0608597 0.0000000 0.0000000 0.0000000 0.9178305 3 Na 0.9913068 0.0602345 0.0000000 0.0602345 1.0608597 0.0000000 0.0000000 0.0000000 0.9178305 4 As -3.0299394 0.1328473 0.0000000 -0.1328473 -3.0299394 0.0000000 0.0000000 0.0000000 -4.3634056 5 As -3.4377379 -0.0000000 0.0000000 0.0000000 -3.4377379 0.0000000 0.0000000 0.0000000 -2.4470871 6 As -3.0299394 -0.1328473 0.0000000 0.1328473 -3.0299394 0.0000000 0.0000000 0.0000000 -4.3634056 7 Sr 2.2082053 -0.1185005 0.0000000 -0.1185005 2.0713727 0.0000000 0.0000000 0.0000000 2.8068023 8 Sr 2.0029564 0.0000000 0.0000000 0.0000000 2.2766216 0.0000000 0.0000000 0.0000000 2.8068023 9 Sr 2.2082053 0.1185005 0.0000000 0.1185005 2.0713727 0.0000000 0.0000000 0.0000000 2.8068023 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000012 (xyx) 0.00000012 (xyx) 0.00000012 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000028 (yx) 0.00000028 (yx) 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 23:32:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:32:40]------------------------- 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 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.757206081008443 0.000000000000000 0.000000000000000 b -3.878603040504221 6.717937528544439 0.000000000000000 c 0.000000000000000 0.000000000000000 4.556670640000000 Atomic positions (fractional): 1 Na 0.24194576567480 0.00000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.24194576567480 0.00000000000000 22.990 3 Na 0.75805423432520 0.75805423432520 0.00000000000000 22.990 4 As 0.33333333333333 0.66666666666667 0.00000000000000 74.922 5 As 0.00000000000000 0.00000000000000 0.50000000000000 74.922 6 As 0.66666666666667 0.33333333333333 0.00000000000000 74.922 7 Sr 0.41543205063560 0.41543205063560 0.50000000000000 87.620 8 Sr 0.58456794936440 0.00000000000000 0.50000000000000 87.620 9 Sr 0.00000000000000 0.58456794936440 0.50000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.514412162016885 0.000000000000000 0.000000000000000 b -7.757206081008442 13.435875057088879 0.000000000000000 c 0.000000000000000 0.000000000000000 18.226682560000000 Atomic positions (fractional): 1 Na 0.12097288283740 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.62097288283740 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.12097288283740 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.62097288283740 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.12097288283740 0.00000000000000 0.25000000000000 22.990 > 1 6 Na 0.62097288283740 0.00000000000000 0.25000000000000 22.990 > 1 7 Na 0.12097288283740 0.50000000000000 0.25000000000000 22.990 > 1 8 Na 0.62097288283740 0.50000000000000 0.25000000000000 22.990 > 1 9 Na 0.12097288283740 0.00000000000000 0.50000000000000 22.990 > 1 10 Na 0.62097288283740 0.00000000000000 0.50000000000000 22.990 > 1 11 Na 0.12097288283740 0.50000000000000 0.50000000000000 22.990 > 1 12 Na 0.62097288283740 0.50000000000000 0.50000000000000 22.990 > 1 13 Na 0.12097288283740 0.00000000000000 0.75000000000000 22.990 > 1 14 Na 0.62097288283740 0.00000000000000 0.75000000000000 22.990 > 1 15 Na 0.12097288283740 0.50000000000000 0.75000000000000 22.990 > 1 16 Na 0.62097288283740 0.50000000000000 0.75000000000000 22.990 > 1 17 Na 0.00000000000000 0.12097288283740 0.00000000000000 22.990 > 17 18 Na 0.50000000000000 0.12097288283740 0.00000000000000 22.990 > 17 19 Na 0.00000000000000 0.62097288283740 0.00000000000000 22.990 > 17 20 Na 0.50000000000000 0.62097288283740 0.00000000000000 22.990 > 17 21 Na 0.00000000000000 0.12097288283740 0.25000000000000 22.990 > 17 22 Na 0.50000000000000 0.12097288283740 0.25000000000000 22.990 > 17 23 Na 0.00000000000000 0.62097288283740 0.25000000000000 22.990 > 17 24 Na 0.50000000000000 0.62097288283740 0.25000000000000 22.990 > 17 25 Na 0.00000000000000 0.12097288283740 0.50000000000000 22.990 > 17 26 Na 0.50000000000000 0.12097288283740 0.50000000000000 22.990 > 17 27 Na 0.00000000000000 0.62097288283740 0.50000000000000 22.990 > 17 28 Na 0.50000000000000 0.62097288283740 0.50000000000000 22.990 > 17 29 Na 0.00000000000000 0.12097288283740 0.75000000000000 22.990 > 17 30 Na 0.50000000000000 0.12097288283740 0.75000000000000 22.990 > 17 31 Na 0.00000000000000 0.62097288283740 0.75000000000000 22.990 > 17 32 Na 0.50000000000000 0.62097288283740 0.75000000000000 22.990 > 17 33 Na 0.37902711716260 0.37902711716260 0.00000000000000 22.990 > 33 34 Na 0.87902711716260 0.37902711716260 0.00000000000000 22.990 > 33 35 Na 0.37902711716260 0.87902711716260 0.00000000000000 22.990 > 33 36 Na 0.87902711716260 0.87902711716260 0.00000000000000 22.990 > 33 37 Na 0.37902711716260 0.37902711716260 0.25000000000000 22.990 > 33 38 Na 0.87902711716260 0.37902711716260 0.25000000000000 22.990 > 33 39 Na 0.37902711716260 0.87902711716260 0.25000000000000 22.990 > 33 40 Na 0.87902711716260 0.87902711716260 0.25000000000000 22.990 > 33 41 Na 0.37902711716260 0.37902711716260 0.50000000000000 22.990 > 33 42 Na 0.87902711716260 0.37902711716260 0.50000000000000 22.990 > 33 43 Na 0.37902711716260 0.87902711716260 0.50000000000000 22.990 > 33 44 Na 0.87902711716260 0.87902711716260 0.50000000000000 22.990 > 33 45 Na 0.37902711716260 0.37902711716260 0.75000000000000 22.990 > 33 46 Na 0.87902711716260 0.37902711716260 0.75000000000000 22.990 > 33 47 Na 0.37902711716260 0.87902711716260 0.75000000000000 22.990 > 33 48 Na 0.87902711716260 0.87902711716260 0.75000000000000 22.990 > 33 49 As 0.16666666666667 0.33333333333333 0.00000000000000 74.922 > 49 50 As 0.66666666666667 0.33333333333333 0.00000000000000 74.922 > 49 51 As 0.16666666666667 0.83333333333333 0.00000000000000 74.922 > 49 52 As 0.66666666666667 0.83333333333333 0.00000000000000 74.922 > 49 53 As 0.16666666666667 0.33333333333333 0.25000000000000 74.922 > 49 54 As 0.66666666666667 0.33333333333333 0.25000000000000 74.922 > 49 55 As 0.16666666666667 0.83333333333333 0.25000000000000 74.922 > 49 56 As 0.66666666666667 0.83333333333333 0.25000000000000 74.922 > 49 57 As 0.16666666666667 0.33333333333333 0.50000000000000 74.922 > 49 58 As 0.66666666666667 0.33333333333333 0.50000000000000 74.922 > 49 59 As 0.16666666666667 0.83333333333333 0.50000000000000 74.922 > 49 60 As 0.66666666666667 0.83333333333333 0.50000000000000 74.922 > 49 61 As 0.16666666666667 0.33333333333333 0.75000000000000 74.922 > 49 62 As 0.66666666666667 0.33333333333333 0.75000000000000 74.922 > 49 63 As 0.16666666666667 0.83333333333333 0.75000000000000 74.922 > 49 64 As 0.66666666666667 0.83333333333333 0.75000000000000 74.922 > 49 65 As 0.00000000000000 0.00000000000000 0.12500000000000 74.922 > 65 66 As 0.50000000000000 0.00000000000000 0.12500000000000 74.922 > 65 67 As 0.00000000000000 0.50000000000000 0.12500000000000 74.922 > 65 68 As 0.50000000000000 0.50000000000000 0.12500000000000 74.922 > 65 69 As 0.00000000000000 0.00000000000000 0.37500000000000 74.922 > 65 70 As 0.50000000000000 0.00000000000000 0.37500000000000 74.922 > 65 71 As 0.00000000000000 0.50000000000000 0.37500000000000 74.922 > 65 72 As 0.50000000000000 0.50000000000000 0.37500000000000 74.922 > 65 73 As 0.00000000000000 0.00000000000000 0.62500000000000 74.922 > 65 74 As 0.50000000000000 0.00000000000000 0.62500000000000 74.922 > 65 75 As 0.00000000000000 0.50000000000000 0.62500000000000 74.922 > 65 76 As 0.50000000000000 0.50000000000000 0.62500000000000 74.922 > 65 77 As 0.00000000000000 0.00000000000000 0.87500000000000 74.922 > 65 78 As 0.50000000000000 0.00000000000000 0.87500000000000 74.922 > 65 79 As 0.00000000000000 0.50000000000000 0.87500000000000 74.922 > 65 80 As 0.50000000000000 0.50000000000000 0.87500000000000 74.922 > 65 81 As 0.33333333333333 0.16666666666667 0.00000000000000 74.922 > 81 82 As 0.83333333333333 0.16666666666667 0.00000000000000 74.922 > 81 83 As 0.33333333333333 0.66666666666667 0.00000000000000 74.922 > 81 84 As 0.83333333333333 0.66666666666667 0.00000000000000 74.922 > 81 85 As 0.33333333333333 0.16666666666667 0.25000000000000 74.922 > 81 86 As 0.83333333333333 0.16666666666667 0.25000000000000 74.922 > 81 87 As 0.33333333333333 0.66666666666667 0.25000000000000 74.922 > 81 88 As 0.83333333333333 0.66666666666667 0.25000000000000 74.922 > 81 89 As 0.33333333333333 0.16666666666667 0.50000000000000 74.922 > 81 90 As 0.83333333333333 0.16666666666667 0.50000000000000 74.922 > 81 91 As 0.33333333333333 0.66666666666667 0.50000000000000 74.922 > 81 92 As 0.83333333333333 0.66666666666667 0.50000000000000 74.922 > 81 93 As 0.33333333333333 0.16666666666667 0.75000000000000 74.922 > 81 94 As 0.83333333333333 0.16666666666667 0.75000000000000 74.922 > 81 95 As 0.33333333333333 0.66666666666667 0.75000000000000 74.922 > 81 96 As 0.83333333333333 0.66666666666667 0.75000000000000 74.922 > 81 97 Sr 0.20771602531780 0.20771602531780 0.12500000000000 87.620 > 97 98 Sr 0.70771602531780 0.20771602531780 0.12500000000000 87.620 > 97 99 Sr 0.20771602531780 0.70771602531780 0.12500000000000 87.620 > 97 100 Sr 0.70771602531780 0.70771602531780 0.12500000000000 87.620 > 97 101 Sr 0.20771602531780 0.20771602531780 0.37500000000000 87.620 > 97 102 Sr 0.70771602531780 0.20771602531780 0.37500000000000 87.620 > 97 103 Sr 0.20771602531780 0.70771602531780 0.37500000000000 87.620 > 97 104 Sr 0.70771602531780 0.70771602531780 0.37500000000000 87.620 > 97 105 Sr 0.20771602531780 0.20771602531780 0.62500000000000 87.620 > 97 106 Sr 0.70771602531780 0.20771602531780 0.62500000000000 87.620 > 97 107 Sr 0.20771602531780 0.70771602531780 0.62500000000000 87.620 > 97 108 Sr 0.70771602531780 0.70771602531780 0.62500000000000 87.620 > 97 109 Sr 0.20771602531780 0.20771602531780 0.87500000000000 87.620 > 97 110 Sr 0.70771602531780 0.20771602531780 0.87500000000000 87.620 > 97 111 Sr 0.20771602531780 0.70771602531780 0.87500000000000 87.620 > 97 112 Sr 0.70771602531780 0.70771602531780 0.87500000000000 87.620 > 97 113 Sr 0.29228397468220 0.00000000000000 0.12500000000000 87.620 > 113 114 Sr 0.79228397468220 0.00000000000000 0.12500000000000 87.620 > 113 115 Sr 0.29228397468220 0.50000000000000 0.12500000000000 87.620 > 113 116 Sr 0.79228397468220 0.50000000000000 0.12500000000000 87.620 > 113 117 Sr 0.29228397468220 0.00000000000000 0.37500000000000 87.620 > 113 118 Sr 0.79228397468220 0.00000000000000 0.37500000000000 87.620 > 113 119 Sr 0.29228397468220 0.50000000000000 0.37500000000000 87.620 > 113 120 Sr 0.79228397468220 0.50000000000000 0.37500000000000 87.620 > 113 121 Sr 0.29228397468220 0.00000000000000 0.62500000000000 87.620 > 113 122 Sr 0.79228397468220 0.00000000000000 0.62500000000000 87.620 > 113 123 Sr 0.29228397468220 0.50000000000000 0.62500000000000 87.620 > 113 124 Sr 0.79228397468220 0.50000000000000 0.62500000000000 87.620 > 113 125 Sr 0.29228397468220 0.00000000000000 0.87500000000000 87.620 > 113 126 Sr 0.79228397468220 0.00000000000000 0.87500000000000 87.620 > 113 127 Sr 0.29228397468220 0.50000000000000 0.87500000000000 87.620 > 113 128 Sr 0.79228397468220 0.50000000000000 0.87500000000000 87.620 > 113 129 Sr 0.00000000000000 0.29228397468220 0.12500000000000 87.620 > 129 130 Sr 0.50000000000000 0.29228397468220 0.12500000000000 87.620 > 129 131 Sr 0.00000000000000 0.79228397468220 0.12500000000000 87.620 > 129 132 Sr 0.50000000000000 0.79228397468220 0.12500000000000 87.620 > 129 133 Sr 0.00000000000000 0.29228397468220 0.37500000000000 87.620 > 129 134 Sr 0.50000000000000 0.29228397468220 0.37500000000000 87.620 > 129 135 Sr 0.00000000000000 0.79228397468220 0.37500000000000 87.620 > 129 136 Sr 0.50000000000000 0.79228397468220 0.37500000000000 87.620 > 129 137 Sr 0.00000000000000 0.29228397468220 0.62500000000000 87.620 > 129 138 Sr 0.50000000000000 0.29228397468220 0.62500000000000 87.620 > 129 139 Sr 0.00000000000000 0.79228397468220 0.62500000000000 87.620 > 129 140 Sr 0.50000000000000 0.79228397468220 0.62500000000000 87.620 > 129 141 Sr 0.00000000000000 0.29228397468220 0.87500000000000 87.620 > 129 142 Sr 0.50000000000000 0.29228397468220 0.87500000000000 87.620 > 129 143 Sr 0.00000000000000 0.79228397468220 0.87500000000000 87.620 > 129 144 Sr 0.50000000000000 0.79228397468220 0.87500000000000 87.620 > 129 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.3554791 -0.0000000 0.0000000 0.0000000 10.3554791 0.0000000 0.0000000 0.0000000 14.0686006 -------------------------- Born effective charges -------------------------- 1 Na 1.0956361 -0.0000000 0.0000000 0.0000000 0.9565304 0.0000000 0.0000000 0.0000000 0.9178305 2 Na 0.9913068 -0.0602345 0.0000000 -0.0602345 1.0608597 0.0000000 0.0000000 0.0000000 0.9178305 3 Na 0.9913068 0.0602345 0.0000000 0.0602345 1.0608597 0.0000000 0.0000000 0.0000000 0.9178305 4 As -3.0299394 0.1328473 0.0000000 -0.1328473 -3.0299394 0.0000000 0.0000000 0.0000000 -4.3634056 5 As -3.4377379 -0.0000000 0.0000000 0.0000000 -3.4377379 0.0000000 0.0000000 0.0000000 -2.4470871 6 As -3.0299394 -0.1328473 0.0000000 0.1328473 -3.0299394 0.0000000 0.0000000 0.0000000 -4.3634056 7 Sr 2.2082053 -0.1185005 0.0000000 -0.1185005 2.0713727 0.0000000 0.0000000 0.0000000 2.8068023 8 Sr 2.0029564 0.0000000 0.0000000 0.0000000 2.2766216 0.0000000 0.0000000 0.0000000 2.8068023 9 Sr 2.2082053 0.1185005 0.0000000 0.1185005 2.0713727 0.0000000 0.0000000 0.0000000 2.8068023 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000012 (xyx) 0.00000012 (xyx) 0.00000012 (xxy) 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 ... [ 7 7 11 ] 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: 0.67, Number of G-points: 271, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.616 ( 0.000 0.000 0.000) 0.000 2.616 ( -0.000 0.000 0.000) 0.000 2.681 ( 0.000 -0.000 0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.000 2.925 ( -0.000 0.000 0.000) 0.000 3.060 ( 0.000 0.000 0.000) 0.000 3.109 ( 0.000 0.000 0.000) 0.000 3.395 ( -0.000 0.000 0.000) 0.000 3.395 ( -0.000 -0.000 0.000) 0.000 3.555 ( -0.000 -0.000 0.000) 0.000 3.608 ( 0.000 -0.000 0.000) 0.000 3.673 ( -0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.972 ( 0.000 0.000 0.000) 0.000 3.972 ( -0.000 -0.000 0.000) 0.000 5.237 ( -0.000 0.000 0.000) 0.000 5.237 ( -0.000 0.000 0.000) 0.000 5.260 ( -0.000 0.000 0.000) 0.000 5.322 ( -0.000 0.000 0.000) 0.000 5.322 ( 0.000 0.000 0.000) 0.000 5.596 ( -0.000 0.000 0.000) 0.000 5.596 ( -0.000 -0.000 0.000) 0.000 6.162 ( 0.000 0.000 0.000) 0.000 6.521 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 21.914 12.652 0.000) 25.304 0.593 ( 23.691 13.678 0.000) 27.357 0.889 ( 35.301 20.381 0.000) 40.762 2.549 ( -5.321 -3.072 0.000) 6.144 2.564 ( -8.150 -4.706 0.000) 9.411 2.602 ( -1.052 -0.607 0.000) 1.215 2.865 ( -4.932 -2.848 0.000) 5.695 3.059 ( -0.059 -0.034 0.000) 0.068 3.117 ( 1.712 0.988 0.000) 1.977 3.142 ( 2.479 1.431 0.000) 2.862 3.318 ( -2.860 -1.651 0.000) 3.302 3.422 ( -9.119 -5.265 0.000) 10.529 3.551 ( -3.836 -2.215 0.000) 4.429 3.577 ( -2.332 -1.346 0.000) 2.693 3.686 ( 3.891 2.246 0.000) 4.492 3.884 ( -2.806 -1.620 0.000) 3.240 3.996 ( 4.223 2.438 0.000) 4.877 4.253 ( -0.365 -0.211 0.000) 0.422 5.196 ( -2.519 -1.454 0.000) 2.908 5.286 ( 0.493 0.285 0.000) 0.569 5.328 ( 0.456 0.263 0.000) 0.527 5.341 ( 1.400 0.808 0.000) 1.616 5.553 ( 0.132 0.076 0.000) 0.152 5.666 ( 4.923 2.842 0.000) 5.685 5.918 ( 2.576 1.487 0.000) 2.975 6.152 ( -0.790 -0.456 0.000) 0.912 6.545 ( 1.879 1.085 0.000) 2.169 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 19.776 11.418 0.000) 22.836 1.153 ( 21.721 12.540 0.000) 25.081 1.699 ( 29.131 16.819 0.000) 33.638 2.338 ( -8.472 -4.891 0.000) 9.782 2.360 ( -10.039 -5.796 0.000) 11.592 2.572 ( -1.209 -0.698 0.000) 1.397 2.687 ( -9.127 -5.270 0.000) 10.539 2.993 ( -8.637 -4.987 0.000) 9.973 3.055 ( -0.311 -0.180 0.000) 0.359 3.220 ( 3.638 2.100 0.000) 4.201 3.242 ( -4.579 -2.644 0.000) 5.287 3.347 ( -0.211 -0.122 0.000) 0.243 3.456 ( -2.446 -1.412 0.000) 2.824 3.503 ( -3.556 -2.053 0.000) 4.106 3.754 ( -5.369 -3.100 0.000) 6.200 3.784 ( 2.849 1.645 0.000) 3.290 4.104 ( 3.605 2.081 0.000) 4.163 4.263 ( 1.668 0.963 0.000) 1.927 5.109 ( -5.035 -2.907 0.000) 5.814 5.263 ( -1.431 -0.826 0.000) 1.653 5.342 ( 0.565 0.326 0.000) 0.653 5.383 ( 1.778 1.026 0.000) 2.053 5.573 ( 1.170 0.676 0.000) 1.351 5.803 ( 5.532 3.194 0.000) 6.388 5.995 ( 3.092 1.785 0.000) 3.570 6.128 ( -1.073 -0.620 0.000) 1.239 6.604 ( 2.564 1.480 0.000) 2.961 ======================= Grid point 3 (4/48) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 12.328 7.118 0.000) 14.236 1.650 ( 18.577 10.726 0.000) 21.451 1.984 ( -4.828 -2.787 0.000) 5.575 2.058 ( -14.532 -8.390 0.000) 16.780 2.411 ( 1.252 0.723 0.000) 1.446 2.549 ( -0.515 -0.298 0.000) 0.595 2.565 ( 13.533 7.813 0.000) 15.627 2.829 ( -3.820 -2.206 0.000) 4.411 3.047 ( -0.227 -0.131 0.000) 0.262 3.081 ( -13.253 -7.651 0.000) 15.303 3.224 ( -3.147 -1.817 0.000) 3.634 3.314 ( 3.936 2.273 0.000) 4.545 3.410 ( -3.880 -2.240 0.000) 4.480 3.439 ( -0.272 -0.157 0.000) 0.314 3.717 ( 1.453 0.839 0.000) 1.678 3.807 ( -0.615 -0.355 0.000) 0.710 4.160 ( 1.016 0.586 0.000) 1.173 4.336 ( 3.042 1.757 0.000) 3.513 4.973 ( -4.369 -2.522 0.000) 5.045 5.245 ( -0.183 -0.106 0.000) 0.212 5.353 ( 0.250 0.144 0.000) 0.289 5.417 ( 0.813 0.469 0.000) 0.939 5.594 ( 0.471 0.272 0.000) 0.544 5.907 ( 2.434 1.405 0.000) 2.810 6.048 ( 1.084 0.626 0.000) 1.252 6.107 ( -0.517 -0.298 0.000) 0.597 6.654 ( 1.230 0.710 0.000) 1.420 ======================= Grid point 8 (5/48) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 11.410 19.763 0.000) 22.820 1.008 ( 12.924 22.385 0.000) 25.848 1.505 ( 18.436 31.932 0.000) 36.871 2.404 ( -5.202 -9.010 0.000) 10.403 2.448 ( -3.875 -6.712 0.000) 7.751 2.549 ( -2.256 -3.908 0.000) 4.512 2.700 ( -6.631 -11.486 0.000) 13.262 3.070 ( 0.593 1.027 0.000) 1.186 3.148 ( -1.336 -2.315 0.000) 2.673 3.189 ( 1.614 2.795 0.000) 3.228 3.216 ( -3.002 -5.200 0.000) 6.004 3.371 ( -3.950 -6.842 0.000) 7.900 3.405 ( 0.647 1.121 0.000) 1.294 3.525 ( -1.954 -3.385 0.000) 3.908 3.714 ( -1.180 -2.043 0.000) 2.359 3.961 ( 1.946 3.370 0.000) 3.892 4.011 ( 1.556 2.696 0.000) 3.113 4.245 ( -0.179 -0.310 0.000) 0.357 5.125 ( -2.462 -4.264 0.000) 4.924 5.307 ( 0.090 0.156 0.000) 0.181 5.341 ( 0.464 0.803 0.000) 0.927 5.368 ( 0.937 1.623 0.000) 1.875 5.504 ( -1.326 -2.296 0.000) 2.651 5.814 ( 4.595 7.959 0.000) 9.190 5.962 ( 1.544 2.674 0.000) 3.088 6.135 ( -0.626 -1.084 0.000) 1.252 6.587 ( 1.481 2.566 0.000) 2.963 ======================= Grid point 9 (6/48) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 13.704 13.845 0.000) 19.481 1.483 ( 14.970 17.342 0.000) 22.910 1.961 ( 1.827 -1.406 0.000) 2.305 2.241 ( -11.911 -5.040 0.000) 12.933 2.374 ( 2.517 7.354 0.000) 7.773 2.455 ( 2.984 -5.023 0.000) 5.843 2.474 ( 1.798 -8.230 0.000) 8.424 2.991 ( -10.114 2.495 0.000) 10.417 3.090 ( -1.081 3.242 0.000) 3.418 3.160 ( 0.741 -4.782 0.000) 4.839 3.261 ( 3.521 1.666 0.000) 3.895 3.292 ( 2.530 -8.132 0.000) 8.516 3.368 ( -11.457 0.887 0.000) 11.491 3.442 ( -2.875 -3.477 0.000) 4.512 3.659 ( 5.025 -7.193 0.000) 8.774 3.949 ( -8.079 9.880 0.000) 12.762 4.141 ( 5.122 2.095 0.000) 5.534 4.263 ( 3.680 -0.822 0.000) 3.770 5.019 ( -3.929 -4.513 0.000) 5.983 5.277 ( -2.884 1.179 0.000) 3.116 5.358 ( 0.145 1.089 0.000) 1.099 5.402 ( 1.156 0.618 0.000) 1.311 5.491 ( 4.055 -5.986 0.000) 7.230 5.945 ( 0.418 7.178 0.000) 7.190 6.027 ( 2.666 1.390 0.000) 3.007 6.112 ( -0.625 -0.798 0.000) 1.014 6.641 ( 1.504 1.860 0.000) 2.392 ======================= Grid point 10 (7/48) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -2.634 4.562 0.000) 5.268 1.857 ( 3.502 -6.066 0.000) 7.005 1.898 ( -1.826 3.164 0.000) 3.653 1.921 ( -2.698 4.673 0.000) 5.395 2.250 ( 6.210 -10.756 0.000) 12.420 2.447 ( 4.913 -8.510 0.000) 9.826 2.834 ( -4.164 7.212 0.000) 8.328 2.926 ( -5.741 9.944 0.000) 11.482 3.025 ( -3.900 6.755 0.000) 7.800 3.097 ( -2.318 4.015 0.000) 4.636 3.174 ( 1.462 -2.532 0.000) 2.923 3.283 ( 5.213 -9.030 0.000) 10.427 3.344 ( 0.859 -1.488 0.000) 1.718 3.356 ( 0.409 -0.708 0.000) 0.818 3.695 ( 5.516 -9.554 0.000) 11.032 3.916 ( -6.926 11.996 0.000) 13.852 4.190 ( -1.009 1.747 0.000) 2.018 4.324 ( 1.781 -3.084 0.000) 3.561 4.938 ( 0.355 -0.614 0.000) 0.709 5.256 ( -0.787 1.364 0.000) 1.575 5.365 ( -0.554 0.960 0.000) 1.108 5.417 ( 0.271 -0.470 0.000) 0.543 5.499 ( 4.140 -7.170 0.000) 8.280 5.985 ( -2.432 4.213 0.000) 4.864 6.063 ( -0.305 0.529 0.000) 0.611 6.101 ( 0.125 -0.216 0.000) 0.249 6.667 ( -0.274 0.475 0.000) 0.548 ======================= Grid point 17 (8/48) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 7.764 13.447 0.000) 15.528 1.827 ( -3.619 -6.269 0.000) 7.239 1.851 ( 9.460 16.385 0.000) 18.920 2.100 ( -7.554 -13.085 0.000) 15.109 2.133 ( -4.179 -7.238 0.000) 8.357 2.271 ( -4.547 -7.876 0.000) 9.094 2.882 ( 11.506 19.929 0.000) 23.012 3.048 ( -0.383 -0.663 0.000) 0.765 3.093 ( 3.017 5.225 0.000) 6.034 3.150 ( -3.216 -5.570 0.000) 6.432 3.160 ( 1.364 2.362 0.000) 2.728 3.297 ( 1.181 2.046 0.000) 2.363 3.363 ( -2.110 -3.655 0.000) 4.221 3.389 ( -3.574 -6.191 0.000) 7.149 3.413 ( -5.238 -9.072 0.000) 10.475 4.116 ( 2.353 4.076 0.000) 4.706 4.194 ( 1.236 2.141 0.000) 2.472 4.246 ( -0.004 -0.008 0.000) 0.009 4.935 ( -1.613 -2.794 0.000) 3.226 5.300 ( 0.553 0.957 0.000) 1.106 5.380 ( -1.995 -3.456 0.000) 3.991 5.382 ( 0.596 1.032 0.000) 1.192 5.405 ( -0.153 -0.265 0.000) 0.306 6.050 ( 0.731 1.266 0.000) 1.462 6.054 ( 1.190 2.062 0.000) 2.381 6.098 ( -0.211 -0.365 0.000) 0.421 6.673 ( 0.502 0.869 0.000) 1.003 ======================= Grid point 55 (9/48) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 0.000 -0.000 27.816) 27.816 0.562 ( 0.000 0.000 27.816) 27.816 0.922 ( 0.000 -0.000 45.018) 45.018 2.606 ( -0.000 0.000 -0.928) 0.928 2.606 ( 0.000 0.000 -0.928) 0.928 2.679 ( 0.000 0.000 0.007) 0.007 2.931 ( -0.000 0.000 0.477) 0.477 2.931 ( 0.000 -0.000 0.477) 0.477 3.163 ( 0.000 0.000 4.966) 4.966 3.311 ( 0.000 0.000 10.713) 10.713 3.330 ( 0.000 -0.000 -6.325) 6.325 3.330 ( 0.000 0.000 -6.325) 6.325 3.557 ( 0.000 -0.000 0.353) 0.353 3.657 ( 0.000 0.000 -1.559) 1.559 3.657 ( 0.000 0.000 -1.559) 1.559 3.942 ( 0.000 -0.000 -2.989) 2.989 3.942 ( 0.000 0.000 -2.989) 2.989 4.787 ( 0.000 -0.000 2.393) 2.393 5.204 ( 0.000 0.000 -5.402) 5.402 5.215 ( 0.000 0.000 -1.932) 1.932 5.215 ( 0.000 0.000 -1.932) 1.932 5.373 ( 0.000 0.000 4.575) 4.575 5.373 ( 0.000 0.000 4.575) 4.575 5.612 ( 0.000 -0.000 1.605) 1.605 5.612 ( 0.000 -0.000 1.605) 1.605 6.330 ( 0.000 0.000 -2.155) 2.155 6.538 ( 0.000 0.000 1.837) 1.837 ======================= Grid point 56 (10/48) ======================= q-point: ( 0.14 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 14.908 8.607 17.610) 24.626 0.778 ( 15.350 8.863 18.642) 25.724 1.282 ( 23.889 13.792 31.579) 41.930 2.539 ( -7.175 -4.143 -0.707) 8.315 2.557 ( -5.195 -3.000 0.050) 5.999 2.598 ( -0.727 -0.419 -0.603) 1.033 2.868 ( -5.162 -2.980 0.291) 5.968 3.067 ( 4.094 2.364 -0.252) 4.734 3.185 ( 1.281 0.739 3.921) 4.191 3.198 ( -2.695 -1.556 3.837) 4.940 3.280 ( -1.406 -0.812 -3.289) 3.668 3.390 ( -3.879 -2.240 1.102) 4.613 3.506 ( -5.200 -3.002 -1.395) 6.165 3.618 ( -0.256 -0.148 -1.299) 1.332 3.675 ( 3.682 2.126 -1.369) 4.467 3.911 ( -3.339 -1.928 -1.057) 3.998 3.998 ( 3.640 2.102 -1.506) 4.465 4.378 ( -14.064 -8.120 9.205) 18.667 5.173 ( -2.089 -1.206 -2.497) 3.472 5.240 ( 0.523 0.302 -3.740) 3.788 5.376 ( 0.286 0.165 2.917) 2.935 5.378 ( 0.619 0.358 4.126) 4.187 5.489 ( 5.210 3.008 -4.816) 7.706 5.669 ( 4.017 2.319 0.503) 4.666 5.737 ( 9.909 5.721 -4.956) 12.469 6.282 ( -3.302 -1.907 3.514) 5.185 6.523 ( 0.429 0.248 -0.500) 0.704 ======================= Grid point 57 (11/48) ======================= q-point: ( 0.29 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 16.398 9.467 9.269) 21.082 1.223 ( 19.315 11.151 7.849) 23.644 1.906 ( 23.738 13.705 18.528) 33.085 2.328 ( -7.707 -4.450 -0.246) 8.903 2.392 ( -8.796 -5.078 2.283) 10.410 2.575 ( -0.999 -0.577 0.118) 1.160 2.688 ( -8.828 -5.097 0.192) 10.195 2.996 ( -6.813 -3.934 0.815) 7.910 3.135 ( -2.333 -1.347 2.565) 3.719 3.210 ( -2.696 -1.557 0.610) 3.172 3.270 ( 1.049 0.606 3.337) 3.550 3.341 ( 1.018 0.588 0.835) 1.442 3.411 ( -1.828 -1.055 -1.735) 2.732 3.599 ( -2.252 -1.300 4.296) 5.022 3.743 ( -1.023 -0.591 -2.484) 2.751 3.802 ( -2.417 -1.395 3.623) 4.573 4.083 ( 3.021 1.744 -1.985) 4.014 4.203 ( -1.310 -0.756 -4.734) 4.970 5.090 ( -5.003 -2.888 -1.862) 6.069 5.224 ( -1.122 -0.648 -2.742) 3.033 5.383 ( 0.426 0.246 0.854) 0.986 5.397 ( 0.648 0.374 3.130) 3.219 5.572 ( 2.729 1.576 0.440) 3.182 5.781 ( 4.595 2.653 -1.753) 5.588 5.938 ( 5.729 3.307 -4.018) 7.740 6.208 ( -2.310 -1.333 5.639) 6.238 6.564 ( 2.349 1.356 -3.202) 4.196 ======================= Grid point 58 (12/48) ======================= q-point: ( 0.43 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 9.495 5.482 2.670) 11.285 1.687 ( 17.987 10.385 3.940) 21.140 2.047 ( -5.055 -2.918 5.042) 7.713 2.094 ( -14.219 -8.210 3.677) 16.826 2.470 ( -2.822 -1.629 4.970) 5.943 2.557 ( -0.392 -0.227 0.623) 0.770 2.595 ( 16.657 9.617 3.687) 19.584 2.852 ( -3.974 -2.294 2.110) 5.051 3.043 ( -7.303 -4.216 -0.673) 8.459 3.151 ( -1.343 -0.776 3.799) 4.103 3.251 ( -4.427 -2.556 5.192) 7.286 3.319 ( 1.366 0.789 -0.820) 1.778 3.407 ( 0.503 0.290 3.076) 3.131 3.531 ( -2.768 -1.598 6.197) 6.973 3.716 ( 1.627 0.940 -0.608) 1.975 3.778 ( -1.829 -1.056 -1.633) 2.670 4.135 ( 1.022 0.590 -2.456) 2.725 4.243 ( 2.536 1.464 -8.706) 9.185 4.959 ( -4.047 -2.337 -1.234) 4.834 5.208 ( -0.215 -0.124 -2.694) 2.706 5.395 ( 0.462 0.267 -0.535) 0.756 5.405 ( -0.039 -0.022 2.685) 2.686 5.621 ( 1.065 0.615 2.447) 2.738 5.870 ( 2.170 1.253 -3.389) 4.215 6.021 ( 1.344 0.776 -2.521) 2.961 6.174 ( -0.548 -0.317 5.750) 5.784 6.613 ( 1.227 0.708 -3.722) 3.982 ======================= Grid point 63 (13/48) ======================= q-point: ( 0.14 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 9.420 16.316 12.925) 22.848 1.092 ( 10.965 18.993 8.637) 23.570 1.743 ( 14.711 25.481 21.119) 36.217 2.397 ( -4.622 -8.006 -0.178) 9.246 2.458 ( -3.495 -6.054 0.732) 7.029 2.561 ( -1.775 -3.074 0.626) 3.604 2.710 ( -6.388 -11.065 0.840) 12.804 3.086 ( -0.975 -1.688 -0.427) 1.995 3.175 ( -1.819 -3.151 -1.773) 4.047 3.216 ( 0.068 0.119 5.644) 5.645 3.247 ( 0.733 1.270 3.267) 3.581 3.359 ( -3.955 -6.850 -1.165) 7.995 3.378 ( 0.740 1.282 0.370) 1.525 3.611 ( -1.134 -1.964 4.174) 4.751 3.685 ( -1.104 -1.911 -2.549) 3.372 3.944 ( 1.942 3.363 -1.689) 4.234 4.026 ( 0.883 1.529 0.761) 1.922 4.211 ( -2.956 -5.120 -1.603) 6.126 5.113 ( -2.310 -4.001 -1.330) 4.807 5.255 ( 0.049 0.085 -3.997) 3.998 5.367 ( -0.341 -0.591 -0.048) 0.684 5.393 ( 0.480 0.831 3.927) 4.042 5.514 ( 0.138 0.240 1.270) 1.299 5.802 ( 4.215 7.301 -0.962) 8.485 5.874 ( 3.693 6.397 -5.422) 9.163 6.225 ( -1.603 -2.776 5.509) 6.373 6.550 ( 1.289 2.233 -2.757) 3.775 ======================= Grid point 64 (14/48) ======================= q-point: ( 0.29 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 10.783 12.750 6.893) 18.065 1.516 ( 14.268 15.174 3.626) 21.142 2.047 ( -1.154 -4.978 6.955) 8.630 2.267 ( -11.266 -4.965 2.184) 12.504 2.430 ( -0.351 -0.889 5.044) 5.134 2.475 ( 4.903 -0.124 2.889) 5.692 2.509 ( 4.315 -0.927 3.070) 5.376 2.988 ( -8.074 2.083 -0.013) 8.338 3.124 ( 0.355 -2.615 -2.136) 3.395 3.174 ( -3.115 0.953 4.958) 5.932 3.267 ( 1.110 -4.502 -0.818) 4.709 3.313 ( 2.613 -0.830 2.863) 3.964 3.383 ( -6.439 1.260 3.315) 7.351 3.525 ( -3.227 -4.560 6.412) 8.504 3.637 ( 4.416 -7.014 -1.825) 8.487 3.946 ( -7.854 9.062 -0.054) 11.992 4.115 ( 3.711 1.645 -2.798) 4.930 4.184 ( 3.777 -0.884 -6.907) 7.921 5.007 ( -4.127 -4.264 -1.187) 6.052 5.231 ( -2.239 0.801 -3.273) 4.046 5.367 ( 1.787 -2.137 -2.427) 3.694 5.409 ( 0.096 0.870 3.677) 3.780 5.529 ( 3.058 -3.383 2.877) 5.392 5.917 ( -0.092 7.213 -2.428) 7.611 5.994 ( 3.655 2.054 -2.898) 5.097 6.178 ( -0.925 -1.308 5.496) 5.724 6.603 ( 1.456 2.024 -3.436) 4.245 ======================= Grid point 65 (15/48) ======================= q-point: ( 0.43 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( -2.642 4.576 1.005) 5.379 1.874 ( 2.035 -3.525 2.282) 4.666 1.954 ( -1.867 3.233 4.786) 6.070 1.990 ( -1.201 2.081 5.828) 6.304 2.301 ( 5.909 -10.235 4.786) 12.751 2.467 ( 4.386 -7.597 1.658) 8.927 2.859 ( -3.845 6.660 2.350) 8.041 2.928 ( -5.282 9.148 0.525) 10.577 3.038 ( -3.522 6.100 1.323) 7.167 3.143 ( 0.691 -1.197 0.241) 1.403 3.228 ( -1.007 1.744 8.135) 8.381 3.251 ( 3.606 -6.245 -2.020) 7.489 3.399 ( 0.714 -1.237 5.481) 5.665 3.434 ( 1.730 -2.996 6.179) 7.081 3.667 ( 4.802 -8.317 -2.352) 9.887 3.911 ( -6.494 11.248 -0.417) 12.995 4.143 ( -0.216 0.375 -5.048) 5.066 4.252 ( 0.791 -1.370 -6.071) 6.274 4.927 ( 0.340 -0.589 -1.027) 1.232 5.214 ( -0.544 0.943 -3.015) 3.205 5.374 ( 1.523 -2.637 -3.195) 4.414 5.414 ( -0.536 0.928 3.747) 3.897 5.541 ( 3.077 -5.329 2.950) 6.824 5.956 ( -2.650 4.590 -2.725) 5.960 6.037 ( -0.326 0.565 -2.349) 2.438 6.164 ( 0.307 -0.532 5.451) 5.485 6.629 ( -0.404 0.699 -3.474) 3.567 ======================= Grid point 72 (16/48) ======================= q-point: ( 0.29 0.29 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 6.601 11.433 4.562) 13.968 1.766 ( 2.411 4.175 -1.423) 5.027 1.991 ( 3.537 6.127 8.562) 11.107 2.113 ( -6.266 -10.853 1.940) 12.681 2.201 ( -4.310 -7.465 5.565) 10.260 2.305 ( -4.542 -7.867 2.957) 9.553 2.914 ( 9.795 16.965 3.055) 19.827 3.044 ( -0.154 -0.267 -0.341) 0.460 3.077 ( 2.709 4.692 -0.999) 5.510 3.143 ( -3.006 -5.206 -0.828) 6.069 3.218 ( 0.816 1.414 3.427) 3.796 3.334 ( 0.604 1.047 2.903) 3.144 3.413 ( -4.246 -7.354 0.759) 8.526 3.416 ( -1.857 -3.217 4.723) 6.009 3.433 ( -2.640 -4.572 5.911) 7.925 4.099 ( 2.102 3.640 -1.722) 4.543 4.160 ( -0.026 -0.045 -7.674) 7.674 4.171 ( 1.261 2.184 -2.312) 3.421 4.925 ( -1.615 -2.797 -1.033) 3.391 5.249 ( 0.425 0.736 -3.580) 3.679 5.308 ( -1.319 -2.284 -3.809) 4.633 5.432 ( 0.667 1.156 3.412) 3.663 5.475 ( -0.956 -1.656 3.604) 4.080 6.023 ( 0.901 1.561 -2.482) 3.067 6.030 ( 1.159 2.007 -2.238) 3.222 6.157 ( -0.333 -0.577 5.118) 5.162 6.638 ( 0.573 0.993 -3.190) 3.390 ======================= Grid point 110 (17/48) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 0.000 0.000 26.229) 26.229 1.103 ( 0.000 0.000 26.229) 26.229 1.776 ( 0.000 0.000 40.261) 40.261 2.581 ( 0.000 0.000 -1.488) 1.488 2.581 ( 0.000 -0.000 -1.488) 1.488 2.688 ( 0.000 0.000 1.043) 1.043 2.941 ( 0.000 0.000 0.429) 0.429 2.941 ( 0.000 -0.000 0.429) 0.429 3.158 ( -0.000 0.000 -10.359) 10.359 3.158 ( 0.000 0.000 -10.359) 10.359 3.277 ( 0.000 0.000 5.431) 5.431 3.566 ( 0.000 0.000 13.463) 13.463 3.580 ( 0.000 -0.000 2.427) 2.427 3.613 ( 0.000 0.000 -2.809) 2.809 3.613 ( 0.000 -0.000 -2.809) 2.809 3.855 ( 0.000 0.000 -5.717) 5.717 3.855 ( -0.000 0.000 -5.717) 5.717 4.824 ( 0.000 0.000 0.448) 0.448 5.059 ( 0.000 0.000 -8.738) 8.738 5.163 ( 0.000 0.000 -3.276) 3.276 5.163 ( 0.000 0.000 -3.276) 3.276 5.486 ( 0.000 0.000 6.383) 6.383 5.486 ( 0.000 0.000 6.383) 6.383 5.658 ( 0.000 0.000 2.912) 2.912 5.658 ( 0.000 0.000 2.912) 2.912 6.263 ( 0.000 -0.000 -4.425) 4.425 6.591 ( 0.000 -0.000 3.148) 3.148 ======================= Grid point 111 (18/48) ======================= q-point: ( 0.14 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 6.192 3.575 22.113) 23.240 1.209 ( 8.157 4.710 22.824) 24.691 1.961 ( 13.536 7.815 34.160) 37.566 2.524 ( -6.477 -3.740 -1.063) 7.555 2.566 ( -4.876 -2.815 1.111) 5.739 2.580 ( -0.342 -0.198 -1.156) 1.221 2.869 ( -5.622 -3.246 -0.562) 6.516 3.034 ( 1.967 1.136 -4.253) 4.822 3.141 ( -1.671 -0.964 -6.241) 6.532 3.177 ( 3.628 2.095 -3.812) 5.664 3.301 ( 1.675 0.967 4.821) 5.195 3.476 ( -6.803 -3.928 -1.789) 8.056 3.519 ( -5.600 -3.233 2.709) 7.011 3.597 ( 2.310 1.334 3.868) 4.699 3.655 ( 3.082 1.780 1.191) 3.753 3.854 ( -0.772 -0.446 -4.141) 4.235 3.923 ( 4.156 2.400 -5.457) 7.267 4.512 ( -16.352 -9.441 3.730) 19.247 5.074 ( 0.292 0.169 -7.375) 7.383 5.166 ( 0.254 0.147 -3.407) 3.420 5.370 ( 5.831 3.366 -3.594) 7.632 5.477 ( 0.307 0.177 5.350) 5.362 5.491 ( 1.691 0.977 4.805) 5.187 5.691 ( 2.258 1.304 1.674) 3.099 5.711 ( 4.714 2.722 0.899) 5.517 6.277 ( 0.948 0.547 -2.922) 3.120 6.553 ( -2.404 -1.388 2.924) 4.032 ======================= Grid point 112 (19/48) ======================= q-point: ( 0.29 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 9.827 5.674 12.758) 17.074 1.471 ( 12.682 7.322 15.654) 21.436 2.294 ( -4.413 -2.548 7.361) 8.952 2.368 ( 12.101 6.986 13.751) 19.604 2.443 ( -6.908 -3.988 3.437) 8.685 2.576 ( 0.016 0.009 0.592) 0.592 2.697 ( -7.169 -4.139 0.720) 8.309 2.998 ( -3.597 -2.076 -3.048) 5.152 3.069 ( -3.529 -2.037 -3.495) 5.368 3.243 ( -1.491 -0.861 -0.216) 1.735 3.317 ( -1.983 -1.145 0.024) 2.289 3.371 ( 0.668 0.386 0.987) 1.253 3.466 ( 2.879 1.662 5.424) 6.362 3.647 ( 0.320 0.184 1.228) 1.282 3.703 ( 0.373 0.215 0.889) 0.988 3.843 ( 0.715 0.413 -0.954) 1.261 4.014 ( 2.911 1.680 -5.367) 6.332 4.155 ( -11.477 -6.626 1.100) 13.298 5.033 ( -3.726 -2.151 -3.964) 5.850 5.166 ( -0.375 -0.216 -3.007) 3.038 5.374 ( -1.437 -0.830 -0.722) 1.810 5.488 ( 0.379 0.219 5.010) 5.029 5.597 ( 4.316 2.492 1.488) 5.201 5.749 ( 2.169 1.252 -1.202) 2.778 5.863 ( 5.975 3.450 -3.184) 7.599 6.293 ( 0.119 0.069 1.786) 1.792 6.516 ( -0.090 -0.052 -0.547) 0.557 ======================= Grid point 113 (20/48) ======================= q-point: ( 0.43 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 4.441 2.564 4.307) 6.697 1.810 ( 14.189 8.192 8.194) 18.319 2.128 ( -7.278 -4.202 3.505) 9.105 2.218 ( -8.192 -4.729 8.005) 12.391 2.548 ( -2.557 -1.476 2.337) 3.765 2.567 ( -0.200 -0.115 0.548) 0.594 2.733 ( 9.962 5.752 8.362) 14.221 2.891 ( -4.303 -2.485 0.956) 5.060 3.021 ( -0.083 -0.048 -0.652) 0.659 3.180 ( -2.452 -1.416 0.551) 2.884 3.273 ( -0.912 -0.527 -3.174) 3.345 3.393 ( -0.210 -0.122 4.777) 4.783 3.548 ( 2.403 1.387 8.990) 9.409 3.632 ( -0.939 -0.542 2.563) 2.783 3.696 ( 0.265 0.153 2.485) 2.504 3.811 ( -3.585 -2.070 4.618) 6.202 4.025 ( 0.310 0.179 -11.953) 11.958 4.064 ( 0.950 0.549 -4.570) 4.700 4.930 ( -3.238 -1.869 -1.662) 4.092 5.156 ( -0.273 -0.157 -2.442) 2.462 5.350 ( -0.474 -0.273 -2.431) 2.492 5.495 ( 0.171 0.099 4.907) 4.911 5.675 ( 1.798 1.038 2.311) 3.107 5.788 ( 0.891 0.515 -4.241) 4.364 5.959 ( 1.807 1.043 -3.425) 4.011 6.290 ( -0.082 -0.047 4.879) 4.880 6.532 ( 0.723 0.417 -3.478) 3.577 ======================= Grid point 118 (21/48) ======================= q-point: ( 0.14 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 6.264 10.849 15.024) 19.561 1.379 ( 6.137 10.630 18.282) 22.020 2.219 ( 6.373 11.038 22.104) 25.515 2.417 ( -1.473 -2.551 4.101) 5.049 2.465 ( -2.828 -4.898 -0.190) 5.659 2.570 ( -0.840 -1.455 0.789) 1.856 2.728 ( -5.472 -9.478 0.806) 10.974 3.025 ( -0.964 -1.670 -5.786) 6.099 3.119 ( -1.216 -2.105 -3.593) 4.338 3.253 ( 1.865 3.231 0.226) 3.738 3.309 ( -3.035 -5.258 -0.712) 6.112 3.344 ( -0.013 -0.022 2.390) 2.390 3.490 ( 0.036 0.063 5.161) 5.162 3.634 ( -1.038 -1.799 -1.792) 2.743 3.655 ( 1.097 1.900 3.535) 4.161 3.894 ( 1.993 3.452 -3.227) 5.128 3.978 ( 1.554 2.691 -5.160) 6.023 4.242 ( -7.634 -13.223 3.419) 15.647 5.057 ( -1.384 -2.398 -4.791) 5.534 5.170 ( 0.138 0.239 -3.819) 3.829 5.370 ( -1.434 -2.483 0.185) 2.873 5.483 ( 0.068 0.118 4.805) 4.807 5.552 ( 1.498 2.595 2.155) 3.690 5.787 ( 3.317 5.746 -3.241) 7.384 5.788 ( 3.157 5.468 -0.134) 6.315 6.290 ( 0.175 0.303 0.362) 0.503 6.521 ( -0.414 -0.718 0.668) 1.065 ======================= Grid point 119 (22/48) ======================= q-point: ( 0.29 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 4.084 10.236 7.628) 13.403 1.657 ( 12.282 9.247 10.770) 18.771 2.171 ( -2.839 -5.762 4.837) 8.041 2.312 ( -8.845 -5.924 2.212) 10.872 2.503 ( -2.434 -7.202 2.507) 8.004 2.536 ( -0.606 -7.948 2.482) 8.349 2.684 ( 9.803 15.749 13.500) 22.943 2.978 ( -4.068 1.197 -2.073) 4.720 3.060 ( -1.628 -0.710 -3.117) 3.587 3.207 ( -1.574 -3.434 -2.138) 4.340 3.253 ( -1.984 -1.995 -0.132) 2.817 3.380 ( 1.253 0.361 2.889) 3.170 3.529 ( -0.222 1.131 7.832) 7.917 3.595 ( 2.943 -3.039 1.208) 4.399 3.664 ( -0.389 -2.606 5.476) 6.077 3.950 ( -4.605 6.798 -0.569) 8.230 3.996 ( -1.334 -3.144 -7.512) 8.252 4.077 ( 1.943 0.658 -2.903) 3.554 4.971 ( -3.768 -3.558 -2.519) 5.762 5.167 ( -0.832 0.416 -2.920) 3.065 5.323 ( 0.551 -3.606 -1.577) 3.974 5.488 ( 0.396 0.014 4.043) 4.063 5.582 ( 2.274 -2.530 2.010) 3.952 5.862 ( -0.751 6.750 -2.827) 7.357 5.929 ( 4.026 2.713 -3.202) 5.816 6.284 ( -0.152 -0.934 4.009) 4.119 6.533 ( 0.668 1.620 -2.591) 3.128 ======================= Grid point 120 (23/48) ======================= q-point: ( 0.43 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( -2.675 4.633 2.659) 5.974 1.947 ( 1.325 -2.294 4.678) 5.376 2.064 ( -1.842 3.191 6.154) 7.172 2.128 ( 0.255 -0.442 7.740) 7.757 2.416 ( 4.740 -8.211 6.077) 11.261 2.498 ( 3.389 -5.870 1.339) 6.909 2.915 ( -2.664 4.614 2.829) 6.032 2.929 ( -4.643 8.042 -1.318) 9.379 3.072 ( -2.219 3.843 1.497) 4.683 3.136 ( 1.211 -2.098 0.036) 2.423 3.212 ( 2.188 -3.790 -1.721) 4.702 3.376 ( 0.684 -1.185 3.572) 3.825 3.554 ( 1.007 -1.743 7.455) 7.722 3.568 ( 1.509 -2.614 6.572) 7.232 3.666 ( 1.778 -3.079 5.905) 6.892 3.909 ( -4.959 8.589 0.521) 9.931 3.985 ( 0.676 -1.170 -9.774) 9.867 4.128 ( -1.123 1.945 -6.102) 6.502 4.902 ( 0.410 -0.711 -1.459) 1.674 5.160 ( -0.403 0.699 -2.278) 2.416 5.311 ( 1.912 -3.311 -2.739) 4.704 5.493 ( 0.044 -0.076 3.986) 3.987 5.589 ( 2.820 -4.885 1.356) 5.801 5.893 ( -3.039 5.263 -3.128) 6.835 5.979 ( -0.389 0.674 -3.185) 3.278 6.277 ( 0.573 -0.993 4.874) 5.007 6.552 ( -0.679 1.177 -3.457) 3.714 ======================= Grid point 127 (24/48) ======================= q-point: ( 0.29 0.29 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 2.756 4.774 1.588) 5.737 1.805 ( 3.499 6.060 6.924) 9.845 2.151 ( 3.132 5.425 6.928) 9.340 2.175 ( -4.094 -7.092 4.123) 9.168 2.330 ( -3.443 -5.963 7.020) 9.833 2.371 ( -4.232 -7.330 3.543) 9.175 2.986 ( 4.284 7.420 2.940) 9.058 3.031 ( 0.108 0.187 -1.106) 1.127 3.053 ( 3.987 6.906 -1.139) 8.055 3.113 ( -2.434 -4.216 -2.273) 5.373 3.242 ( -0.308 -0.533 -0.222) 0.654 3.347 ( -2.391 -4.142 -1.255) 4.945 3.499 ( -0.102 -0.177 7.076) 7.078 3.551 ( -1.939 -3.359 7.196) 8.174 3.622 ( -0.111 -0.193 11.834) 11.836 3.976 ( 0.468 0.811 -8.586) 8.637 4.065 ( 0.946 1.639 -2.094) 2.822 4.104 ( 1.365 2.364 -4.340) 5.128 4.896 ( -1.526 -2.644 -1.763) 3.525 5.184 ( 0.596 1.033 -2.605) 2.865 5.247 ( -1.597 -2.766 -2.159) 3.855 5.495 ( 0.382 0.661 2.703) 2.808 5.531 ( -1.056 -1.830 1.917) 2.853 5.963 ( 1.176 2.036 -3.205) 3.974 5.976 ( 1.019 1.764 -2.855) 3.507 6.263 ( -0.375 -0.650 4.630) 4.691 6.567 ( 0.622 1.077 -3.164) 3.399 ======================= Grid point 165 (25/48) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 0.000 0.000 23.316) 23.316 1.600 ( 0.000 0.000 23.316) 23.316 2.503 ( 0.000 0.000 29.846) 29.846 2.549 ( 0.000 0.000 -1.728) 1.728 2.549 ( 0.000 -0.000 -1.728) 1.728 2.738 ( 0.000 -0.000 6.546) 6.546 2.924 ( 0.000 0.000 -7.493) 7.493 2.924 ( 0.000 0.000 -7.493) 7.493 2.964 ( 0.000 -0.000 -3.042) 3.042 2.964 ( 0.000 -0.000 -3.042) 3.042 3.345 ( 0.000 0.000 1.229) 1.229 3.540 ( 0.000 0.000 -4.788) 4.788 3.540 ( 0.000 0.000 -4.788) 4.788 3.669 ( 0.000 0.000 6.283) 6.283 3.722 ( 0.000 0.000 -7.146) 7.146 3.722 ( 0.000 0.000 -7.146) 7.146 3.806 ( 0.000 0.000 9.977) 9.977 4.779 ( 0.000 0.000 -5.387) 5.387 4.875 ( 0.000 0.000 -9.192) 9.192 5.090 ( 0.000 0.000 -3.879) 3.879 5.090 ( 0.000 0.000 -3.879) 3.879 5.613 ( -0.000 0.000 6.028) 6.028 5.613 ( 0.000 0.000 6.028) 6.028 5.721 ( 0.000 0.000 3.222) 3.222 5.721 ( 0.000 0.000 3.222) 3.222 6.164 ( 0.000 0.000 -5.166) 5.166 6.647 ( 0.000 0.000 2.156) 2.156 ======================= Grid point 166 (26/48) ======================= q-point: ( 0.14 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 1.504 0.869 21.545) 21.615 1.657 ( 4.423 2.554 21.520) 22.118 2.484 ( -4.612 -2.663 2.803) 6.019 2.509 ( -1.543 -0.891 3.533) 3.957 2.563 ( -1.465 -0.846 0.157) 1.699 2.687 ( 3.163 1.826 20.041) 20.371 2.822 ( -5.575 -3.219 -4.022) 7.591 2.897 ( -0.520 -0.300 -7.622) 7.645 3.033 ( 2.496 1.441 -3.183) 4.294 3.143 ( 8.881 5.127 -0.310) 10.259 3.359 ( 0.942 0.544 0.511) 1.202 3.425 ( -8.126 -4.691 -3.426) 9.989 3.466 ( -3.827 -2.210 -4.264) 6.141 3.639 ( 0.337 0.194 -0.096) 0.400 3.749 ( -0.194 -0.112 -3.123) 3.131 3.801 ( 3.950 2.281 -3.735) 5.895 3.833 ( 2.325 1.342 6.821) 7.331 4.526 ( -14.022 -8.096 -2.265) 16.349 4.910 ( 2.068 1.194 -8.441) 8.772 5.096 ( 0.455 0.263 -3.616) 3.654 5.286 ( 8.668 5.004 -4.769) 11.087 5.581 ( -1.557 -0.899 4.958) 5.274 5.599 ( -0.808 -0.466 5.446) 5.525 5.730 ( 0.623 0.360 1.984) 2.110 5.746 ( 1.830 1.056 2.166) 3.025 6.202 ( 2.799 1.616 -3.949) 5.103 6.611 ( -2.572 -1.485 2.525) 3.899 ======================= Grid point 167 (27/48) ======================= q-point: ( 0.29 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 1.964 1.134 14.783) 14.956 1.801 ( 7.079 4.087 16.650) 18.548 2.311 ( -5.943 -3.431 0.154) 6.864 2.487 ( -2.300 -1.328 2.707) 3.792 2.534 ( -0.017 -0.010 -0.641) 0.641 2.675 ( -5.517 -3.185 -0.238) 6.375 2.839 ( 4.874 2.814 15.297) 16.299 2.871 ( -0.212 -0.122 -4.640) 4.646 3.049 ( -1.457 -0.841 -0.130) 1.688 3.236 ( -4.632 -2.675 -1.190) 5.480 3.265 ( -1.955 -1.129 -2.373) 3.276 3.393 ( 1.752 1.011 -0.428) 2.067 3.474 ( 6.236 3.600 -3.481) 7.998 3.655 ( 0.299 0.173 -0.440) 0.559 3.732 ( -0.146 -0.084 -1.315) 1.326 3.882 ( 2.365 1.365 4.261) 5.061 3.898 ( 2.594 1.498 -2.762) 4.074 4.194 ( -12.185 -7.035 1.704) 14.173 4.934 ( -0.648 -0.374 -5.602) 5.652 5.107 ( 0.326 0.188 -2.893) 2.917 5.363 ( -1.588 -0.917 -0.635) 1.941 5.584 ( -0.268 -0.155 4.157) 4.168 5.610 ( 3.295 1.902 0.139) 3.807 5.742 ( 0.198 0.114 0.412) 0.472 5.818 ( 3.828 2.210 -1.295) 4.606 6.281 ( 3.104 1.792 -1.916) 4.064 6.545 ( -2.333 -1.347 2.490) 3.668 ======================= Grid point 168 (28/48) ======================= q-point: ( 0.43 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( -0.592 -0.342 5.642) 5.683 1.997 ( 8.324 4.806 10.117) 13.954 2.213 ( -4.405 -2.543 5.255) 7.314 2.390 ( -3.037 -1.753 8.752) 9.428 2.559 ( 1.461 0.843 -0.068) 1.688 2.599 ( -0.985 -0.569 1.884) 2.201 2.771 ( -3.643 -2.103 -4.440) 6.116 2.950 ( -0.402 -0.232 5.142) 5.163 3.033 ( 2.015 1.163 -0.024) 2.327 3.179 ( -0.373 -0.215 -0.827) 0.933 3.210 ( -1.743 -1.006 -2.484) 3.197 3.411 ( 0.012 0.007 -1.739) 1.739 3.636 ( 3.521 2.033 -3.952) 5.670 3.655 ( 1.270 0.733 2.896) 3.246 3.759 ( 1.235 0.713 -4.097) 4.339 3.905 ( -0.480 -0.277 6.779) 6.802 3.933 ( -0.897 -0.518 2.153) 2.389 3.980 ( -3.130 -1.807 1.350) 3.858 4.891 ( -1.758 -1.015 -2.220) 3.008 5.111 ( 0.028 0.016 -2.094) 2.094 5.317 ( -1.187 -0.685 -0.590) 1.492 5.589 ( 0.438 0.253 4.125) 4.156 5.660 ( 0.430 0.248 -3.574) 3.609 5.751 ( 0.665 0.384 0.534) 0.936 5.895 ( 1.768 1.021 -2.837) 3.495 6.336 ( 1.191 0.687 -0.212) 1.391 6.509 ( -0.606 -0.350 1.217) 1.404 ======================= Grid point 173 (29/48) ======================= q-point: ( 0.14 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 1.973 3.418 17.142) 17.590 1.752 ( 3.480 6.028 18.523) 19.788 2.363 ( -4.382 -7.589 -0.021) 8.763 2.453 ( -2.298 -3.980 -0.722) 4.653 2.549 ( 0.128 0.222 0.905) 0.941 2.728 ( -3.372 -5.841 -1.264) 6.862 2.798 ( 4.321 7.485 19.131) 20.992 2.891 ( -0.097 -0.167 -4.348) 4.352 3.050 ( -0.045 -0.078 -2.668) 2.669 3.252 ( -4.682 -8.109 -3.673) 10.059 3.274 ( 2.075 3.594 1.427) 4.389 3.378 ( 0.263 0.456 -0.400) 0.661 3.462 ( 1.651 2.860 -4.724) 5.764 3.630 ( -0.251 -0.435 0.299) 0.585 3.762 ( -0.106 -0.183 0.075) 0.224 3.830 ( 1.860 3.221 -2.121) 4.282 3.902 ( 1.664 2.882 1.691) 3.733 4.287 ( -6.967 -12.067 0.661) 13.949 4.933 ( 0.175 0.304 -6.784) 6.793 5.105 ( 0.313 0.541 -3.011) 3.076 5.360 ( -0.281 -0.487 -1.539) 1.638 5.579 ( -0.586 -1.015 4.830) 4.970 5.590 ( 0.913 1.581 1.663) 2.469 5.745 ( 1.311 2.270 -1.113) 2.848 5.798 ( 1.905 3.300 0.944) 3.926 6.259 ( 1.829 3.168 -2.464) 4.410 6.563 ( -1.459 -2.527 2.616) 3.919 ======================= Grid point 174 (30/48) ======================= q-point: ( 0.29 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( -1.099 4.225 8.562) 9.611 1.903 ( 6.888 4.582 12.898) 15.323 2.250 ( -0.580 -2.078 3.728) 4.308 2.356 ( -3.341 -6.445 2.165) 7.575 2.536 ( -0.226 -2.173 1.382) 2.585 2.600 ( -2.477 -5.568 3.491) 7.023 2.878 ( -3.294 3.666 -4.897) 6.948 2.946 ( 1.888 4.594 8.438) 9.791 3.030 ( 0.510 -0.690 -0.058) 0.860 3.141 ( 0.312 -4.736 -3.533) 5.917 3.249 ( -3.543 -0.840 -0.669) 3.702 3.380 ( 1.067 -2.419 -2.158) 3.413 3.596 ( 4.415 5.785 -2.519) 7.701 3.632 ( 1.130 -0.647 3.183) 3.439 3.754 ( -0.342 0.112 -1.117) 1.174 3.916 ( -0.012 1.018 4.260) 4.380 3.924 ( 1.727 2.107 -2.715) 3.847 4.081 ( -5.972 -2.187 3.206) 7.122 4.907 ( -1.641 -2.105 -3.665) 4.534 5.117 ( 0.030 0.920 -2.150) 2.339 5.308 ( -0.950 -3.858 -0.106) 3.974 5.564 ( 0.495 -1.311 3.239) 3.529 5.601 ( 0.875 -2.623 0.216) 2.774 5.812 ( 0.033 5.479 -2.100) 5.868 5.877 ( 2.479 2.865 -1.832) 4.208 6.314 ( 1.467 0.938 -0.500) 1.811 6.525 ( -0.833 -0.149 1.460) 1.688 ======================= Grid point 175 (31/48) ======================= q-point: ( 0.43 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( -2.540 4.399 3.999) 6.464 2.054 ( 1.694 -2.934 6.088) 6.967 2.202 ( -1.888 3.270 7.587) 8.475 2.283 ( 2.267 -3.926 7.108) 8.431 2.529 ( 2.931 -5.077 5.151) 7.804 2.532 ( 1.825 -3.161 2.737) 4.562 2.863 ( -4.395 7.613 -4.723) 9.979 2.956 ( -0.572 0.991 0.934) 1.477 3.059 ( 0.110 -0.190 -3.210) 3.217 3.139 ( 1.884 -3.264 -0.602) 3.816 3.197 ( -0.540 0.936 0.086) 1.084 3.372 ( 1.830 -3.170 -2.108) 4.224 3.646 ( 0.078 -0.134 0.909) 0.922 3.672 ( 0.258 -0.447 3.421) 3.460 3.736 ( 1.001 -1.734 -5.267) 5.635 3.938 ( -1.021 1.768 8.075) 8.329 3.948 ( -2.153 3.730 3.613) 5.622 4.016 ( -1.638 2.837 -2.973) 4.424 4.869 ( 0.543 -0.941 -1.772) 2.079 5.122 ( -0.665 1.153 -1.531) 2.028 5.277 ( 1.728 -2.994 -0.577) 3.505 5.569 ( 1.011 -1.751 3.569) 4.102 5.585 ( 2.088 -3.617 -1.496) 4.437 5.843 ( -2.724 4.719 -1.875) 5.762 5.919 ( -0.551 0.955 -2.709) 2.925 6.331 ( 0.485 -0.839 0.610) 1.145 6.520 ( -0.616 1.068 0.388) 1.293 ======================= Grid point 182 (32/48) ======================= q-point: ( 0.29 0.29 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 2.179 3.773 3.610) 5.659 1.940 ( -0.556 -0.963 6.324) 6.421 2.261 ( 1.890 3.274 4.443) 5.834 2.279 ( -0.852 -1.475 6.369) 6.593 2.457 ( -2.136 -3.700 5.288) 6.798 2.477 ( -2.654 -4.596 7.603) 9.272 2.962 ( 1.885 3.264 -4.276) 5.700 2.993 ( 0.050 0.086 -2.810) 2.811 3.050 ( -1.840 -3.187 -4.015) 5.446 3.057 ( 1.006 1.743 -0.393) 2.050 3.241 ( 0.352 0.610 0.332) 0.778 3.314 ( -1.674 -2.899 -1.765) 3.784 3.639 ( 0.549 0.952 5.709) 5.813 3.662 ( 0.169 0.293 2.035) 2.063 3.721 ( -1.024 -1.774 -3.388) 3.959 3.954 ( 2.381 4.124 7.034) 8.494 4.011 ( 1.683 2.915 -4.225) 5.402 4.050 ( -1.169 -2.025 2.312) 3.289 4.858 ( -1.062 -1.839 -1.994) 2.913 5.148 ( 1.054 1.826 -1.138) 2.396 5.224 ( -1.905 -3.299 -0.216) 3.816 5.541 ( -0.323 -0.560 2.136) 2.232 5.551 ( -0.887 -1.537 0.210) 1.787 5.904 ( 1.383 2.395 -2.744) 3.895 5.924 ( 0.702 1.215 -2.357) 2.743 6.319 ( -0.073 -0.126 1.020) 1.030 6.535 ( 0.329 0.570 -0.001) 0.659 ======================= Grid point 220 (33/48) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 0.000 0.000 17.990) 17.990 2.018 ( 0.000 -0.000 17.990) 17.990 2.516 ( -0.000 0.000 -1.469) 1.469 2.516 ( 0.000 0.000 -1.469) 1.469 2.717 ( 0.000 0.000 2.294) 2.294 2.737 ( 0.000 0.000 -8.226) 8.226 2.737 ( 0.000 0.000 -8.226) 8.226 2.969 ( 0.000 0.000 1.215) 1.215 2.969 ( 0.000 0.000 1.215) 1.215 3.196 ( 0.000 0.000 28.560) 28.560 3.342 ( 0.000 0.000 -0.952) 0.952 3.413 ( 0.000 0.000 -7.856) 7.856 3.413 ( 0.000 -0.000 -7.856) 7.856 3.592 ( 0.000 0.000 -5.389) 5.389 3.592 ( 0.000 0.000 -5.389) 5.389 3.804 ( 0.000 0.000 6.552) 6.552 3.958 ( 0.000 0.000 5.488) 5.488 4.598 ( 0.000 0.000 -12.726) 12.726 4.708 ( 0.000 0.000 -7.219) 7.219 5.017 ( 0.000 0.000 -3.145) 3.145 5.017 ( 0.000 0.000 -3.145) 3.145 5.718 ( 0.000 0.000 4.312) 4.312 5.718 ( 0.000 0.000 4.312) 4.312 5.778 ( 0.000 0.000 2.300) 2.300 5.778 ( 0.000 0.000 2.300) 2.300 6.066 ( 0.000 -0.000 -4.407) 4.407 6.674 ( 0.000 0.000 0.641) 0.641 ======================= Grid point 221 (34/48) ======================= q-point: ( 0.14 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( -0.468 -0.270 17.898) 17.906 2.048 ( 2.223 1.284 17.116) 17.308 2.457 ( -6.781 -3.915 -1.678) 8.008 2.510 ( -0.238 -0.137 -1.091) 1.125 2.561 ( -3.170 -1.830 -1.468) 3.944 2.686 ( -3.444 -1.988 -6.222) 7.384 2.773 ( 0.832 0.480 -3.559) 3.686 2.993 ( 1.024 0.591 0.999) 1.548 3.113 ( 6.128 3.538 -0.536) 7.096 3.239 ( 2.760 1.593 21.285) 21.522 3.334 ( -2.202 -1.271 -2.944) 3.890 3.357 ( -3.784 -2.185 -2.001) 4.806 3.374 ( -1.098 -0.634 -3.959) 4.156 3.562 ( -0.289 -0.167 -5.969) 5.978 3.630 ( 2.142 1.237 -6.725) 7.166 3.827 ( 1.164 0.672 4.469) 4.667 3.969 ( 1.042 0.602 5.004) 5.147 4.425 ( -9.881 -5.705 -7.771) 13.805 4.758 ( 3.332 1.924 -6.443) 7.504 5.028 ( 0.835 0.482 -2.974) 3.127 5.186 ( 9.192 5.307 -4.874) 11.680 5.666 ( -3.509 -2.026 3.303) 5.227 5.696 ( -1.597 -0.922 4.100) 4.495 5.762 ( -0.389 -0.225 1.150) 1.235 5.785 ( 0.263 0.152 1.505) 1.535 6.135 ( 4.498 2.597 -2.593) 5.805 6.647 ( -2.012 -1.162 1.092) 2.567 ======================= Grid point 222 (35/48) ======================= q-point: ( 0.29 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( -6.038 -3.486 11.681) 13.604 2.112 ( 3.021 1.744 14.018) 14.446 2.340 ( -0.511 -0.295 3.293) 3.345 2.512 ( -0.060 -0.035 -1.089) 1.091 2.532 ( 0.079 0.045 1.445) 1.448 2.620 ( -1.352 -0.781 -3.702) 4.018 2.778 ( -0.803 -0.463 -2.660) 2.817 3.001 ( -0.450 -0.260 0.090) 0.527 3.138 ( -6.948 -4.011 -2.454) 8.390 3.171 ( -0.474 -0.274 5.139) 5.168 3.251 ( -4.203 -2.427 -3.768) 6.145 3.375 ( 0.234 0.135 -1.692) 1.714 3.411 ( 4.256 2.457 2.159) 5.368 3.610 ( 3.703 2.138 -2.627) 5.019 3.670 ( 1.268 0.732 -6.380) 6.546 3.859 ( 1.617 0.933 2.357) 3.007 4.015 ( 2.410 1.391 5.163) 5.865 4.212 ( -6.668 -3.850 -0.039) 7.700 4.829 ( 1.859 1.073 -4.482) 4.969 5.053 ( 1.093 0.631 -2.338) 2.657 5.336 ( 1.805 1.042 -2.088) 2.950 5.598 ( -1.485 -0.857 -0.196) 1.725 5.668 ( -0.030 -0.017 3.229) 3.230 5.752 ( -0.646 -0.373 0.465) 0.879 5.806 ( 1.804 1.042 -0.061) 2.084 6.246 ( 4.089 2.361 -1.262) 4.887 6.590 ( -2.335 -1.348 1.734) 3.205 ======================= Grid point 223 (36/48) ======================= q-point: ( 0.43 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( -3.902 -2.253 5.968) 7.478 2.199 ( 3.561 2.056 9.556) 10.403 2.334 ( -1.757 -1.015 6.311) 6.629 2.509 ( 0.505 0.292 2.167) 2.244 2.591 ( 4.416 2.550 2.181) 5.546 2.617 ( 0.537 0.310 0.825) 1.032 2.717 ( -4.304 -2.485 1.594) 5.219 2.972 ( -1.663 -0.960 -4.540) 4.929 3.011 ( -2.248 -1.298 -0.296) 2.613 3.155 ( -1.110 -0.641 -2.878) 3.151 3.161 ( -1.843 -1.064 -2.566) 3.333 3.379 ( 0.094 0.054 -0.953) 0.959 3.466 ( 0.792 0.457 -7.554) 7.609 3.682 ( 1.823 1.053 -2.237) 3.072 3.705 ( 0.680 0.393 -2.895) 2.999 3.900 ( 1.294 0.747 1.109) 1.861 4.041 ( -0.572 -0.330 5.825) 5.862 4.135 ( 0.096 0.056 7.179) 7.180 4.844 ( -0.162 -0.093 -2.283) 2.290 5.074 ( 0.483 0.279 -1.492) 1.593 5.324 ( -0.977 -0.564 0.970) 1.488 5.576 ( -0.412 -0.238 -2.948) 2.986 5.673 ( -0.310 -0.179 2.997) 3.019 5.754 ( 0.751 0.434 -0.558) 1.031 5.852 ( 1.295 0.748 -1.337) 2.005 6.319 ( 1.592 0.919 -0.894) 2.044 6.546 ( -0.993 -0.573 1.811) 2.143 ======================= Grid point 228 (37/48) ======================= q-point: ( 0.14 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( -1.548 -2.681 14.583) 14.908 2.096 ( 1.502 2.601 15.413) 15.703 2.354 ( -2.541 -4.402 0.225) 5.088 2.446 ( -1.557 -2.698 0.260) 3.126 2.553 ( 0.177 0.307 -0.328) 0.483 2.666 ( -0.843 -1.460 -4.781) 5.069 2.763 ( 0.355 0.615 -3.503) 3.574 3.026 ( 0.248 0.429 -0.392) 0.632 3.153 ( 0.049 0.084 4.695) 4.696 3.185 ( -4.759 -8.243 -2.139) 9.755 3.263 ( -0.884 -1.531 1.499) 2.318 3.349 ( -0.628 -1.088 -1.737) 2.143 3.436 ( 3.506 6.073 4.657) 8.418 3.569 ( 1.000 1.733 -6.293) 6.603 3.664 ( 0.891 1.544 -6.224) 6.474 3.851 ( 0.955 1.655 3.284) 3.799 3.999 ( 1.267 2.195 4.779) 5.410 4.268 ( -4.178 -7.236 -2.486) 8.718 4.811 ( 1.368 2.369 -5.073) 5.764 5.048 ( 0.752 1.302 -2.567) 2.975 5.309 ( 2.028 3.512 -3.204) 5.169 5.616 ( -1.062 -1.839 0.834) 2.282 5.673 ( -0.975 -1.689 4.422) 4.833 5.734 ( 0.028 0.049 -0.176) 0.184 5.814 ( 0.913 1.581 0.388) 1.866 6.217 ( 2.537 4.394 -1.458) 5.280 6.606 ( -1.368 -2.369 1.588) 3.163 ======================= Grid point 229 (38/48) ======================= q-point: ( 0.29 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( -6.085 -1.043 7.079) 9.393 2.143 ( 2.924 -0.584 10.570) 10.982 2.345 ( 2.588 0.318 6.114) 6.647 2.406 ( 0.044 -3.082 3.541) 4.694 2.567 ( 1.340 0.327 1.366) 1.941 2.640 ( -0.877 0.319 -0.370) 1.004 2.784 ( -0.581 2.270 -3.230) 3.990 2.990 ( -2.226 -2.906 -0.561) 3.704 3.023 ( -4.182 -3.733 -3.015) 6.365 3.128 ( 0.199 -6.507 -1.792) 6.753 3.213 ( -2.929 1.625 -0.721) 3.426 3.331 ( 1.380 -2.849 -2.138) 3.820 3.523 ( -1.244 5.147 -2.584) 5.892 3.642 ( 3.697 1.207 -2.759) 4.768 3.695 ( 0.926 1.236 -3.699) 4.009 3.900 ( 1.483 3.035 1.738) 3.799 4.040 ( 0.647 0.536 5.557) 5.620 4.164 ( -2.173 -0.012 4.004) 4.556 4.838 ( 0.332 -0.339 -2.963) 3.001 5.079 ( 0.588 1.822 -1.686) 2.551 5.310 ( -0.407 -3.165 0.147) 3.195 5.576 ( -1.484 -1.393 -0.824) 2.196 5.646 ( 0.636 -2.706 3.429) 4.414 5.776 ( 0.935 3.760 -1.643) 4.208 5.850 ( 0.841 2.065 -1.136) 2.503 6.298 ( 2.036 2.073 -0.713) 2.992 6.561 ( -1.218 -1.054 1.645) 2.302 ======================= Grid point 230 (39/48) ======================= q-point: ( 0.43 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( -2.214 3.834 5.087) 6.744 2.179 ( 3.153 -5.461 5.664) 8.476 2.359 ( -2.065 3.577 7.747) 8.779 2.403 ( 2.668 -4.620 5.984) 8.017 2.608 ( 0.071 -0.123 2.990) 2.993 2.622 ( 1.129 -1.956 4.082) 4.665 2.787 ( -3.506 6.073 -1.026) 7.087 2.934 ( 1.060 -1.836 -3.854) 4.398 2.973 ( 0.996 -1.726 -4.127) 4.583 3.075 ( 3.057 -5.296 -6.465) 8.899 3.200 ( -1.785 3.092 0.228) 3.578 3.331 ( 1.712 -2.966 -1.715) 3.830 3.533 ( -2.195 3.801 -5.929) 7.377 3.692 ( 0.244 -0.423 -4.312) 4.339 3.704 ( 0.042 -0.073 0.193) 0.211 3.940 ( -1.463 2.535 0.570) 2.982 4.039 ( -0.075 0.129 4.817) 4.819 4.159 ( -1.040 1.801 7.918) 8.187 4.834 ( 0.455 -0.789 -1.681) 1.912 5.097 ( -1.038 1.798 -1.047) 2.326 5.283 ( 1.827 -3.165 0.772) 3.735 5.552 ( 0.537 -0.930 -1.232) 1.634 5.635 ( 1.581 -2.738 3.049) 4.393 5.808 ( -1.910 3.309 -1.848) 4.244 5.874 ( -0.477 0.826 -1.873) 2.102 6.328 ( 0.013 -0.022 -0.373) 0.374 6.544 ( -0.176 0.305 1.372) 1.416 ======================= Grid point 237 (40/48) ======================= q-point: ( 0.29 0.29 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 1.363 2.361 4.558) 5.311 2.054 ( -3.108 -5.383 5.142) 8.067 2.362 ( 0.654 1.133 6.423) 6.554 2.424 ( 1.146 1.984 7.827) 8.155 2.571 ( 0.527 0.913 5.609) 5.707 2.617 ( -1.206 -2.089 5.677) 6.168 2.857 ( 2.280 3.950 -5.807) 7.384 2.925 ( -0.824 -1.428 -3.549) 3.913 2.960 ( -1.877 -3.251 -4.645) 5.972 2.989 ( -2.965 -5.135 -6.505) 8.802 3.250 ( 0.633 1.096 0.356) 1.315 3.284 ( -0.630 -1.092 -1.077) 1.658 3.584 ( 0.471 0.817 -4.690) 4.784 3.676 ( 1.038 1.799 -2.397) 3.171 3.705 ( -0.264 -0.457 -1.285) 1.389 3.976 ( 1.957 3.390 1.029) 4.048 4.038 ( -0.499 -0.864 3.142) 3.296 4.186 ( 0.630 1.091 7.406) 7.512 4.822 ( -0.429 -0.743 -1.465) 1.698 5.131 ( 1.630 2.823 -0.739) 3.342 5.229 ( -2.173 -3.764 0.354) 4.361 5.555 ( -0.137 -0.237 0.575) 0.637 5.589 ( -1.143 -1.980 2.774) 3.595 5.852 ( 1.394 2.414 -2.515) 3.755 5.879 ( 0.280 0.486 -2.207) 2.277 6.326 ( 0.343 0.594 0.123) 0.697 6.549 ( -0.079 -0.137 0.954) 0.967 ======================= Grid point 275 (41/48) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( 0.000 -0.000 7.145) 7.145 2.280 ( 0.000 0.000 7.145) 7.145 2.499 ( 0.000 0.000 0.008) 0.008 2.499 ( 0.000 -0.000 0.008) 0.008 2.620 ( -0.000 0.000 -3.253) 3.253 2.620 ( 0.000 0.000 -3.253) 3.253 2.745 ( 0.000 0.000 0.688) 0.688 3.010 ( 0.000 -0.000 2.506) 2.506 3.010 ( 0.000 0.000 2.506) 2.506 3.255 ( 0.000 0.000 -6.428) 6.428 3.255 ( -0.000 0.000 -6.428) 6.428 3.324 ( 0.000 0.000 -0.632) 0.632 3.518 ( 0.000 -0.000 -1.935) 1.935 3.518 ( -0.000 0.000 -1.935) 1.935 3.706 ( 0.000 -0.000 20.396) 20.396 3.905 ( 0.000 0.000 2.943) 2.943 4.036 ( 0.000 0.000 2.838) 2.838 4.291 ( 0.000 0.000 -16.369) 16.369 4.602 ( 0.000 0.000 -2.970) 2.970 4.972 ( 0.000 0.000 -1.205) 1.205 4.972 ( 0.000 0.000 -1.205) 1.205 5.780 ( -0.000 0.000 1.752) 1.752 5.780 ( 0.000 0.000 1.752) 1.752 5.808 ( 0.000 -0.000 0.630) 0.630 5.808 ( 0.000 -0.000 0.630) 0.630 6.001 ( 0.000 -0.000 -1.856) 1.856 6.680 ( 0.000 -0.000 0.063) 0.063 ======================= Grid point 276 (42/48) ======================= q-point: ( 0.14 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( -1.405 -0.811 7.375) 7.551 2.305 ( 1.470 0.849 7.391) 7.583 2.436 ( -6.558 -3.786 0.159) 7.574 2.503 ( 0.299 0.173 0.768) 0.842 2.519 ( -0.257 -0.148 -1.764) 1.788 2.579 ( -2.554 -1.475 -4.177) 5.113 2.769 ( 0.023 0.013 2.044) 2.045 3.010 ( -0.546 -0.316 0.221) 0.669 3.033 ( 0.399 0.231 -4.572) 4.595 3.254 ( -0.849 -0.490 -3.184) 3.332 3.326 ( 2.470 1.426 -0.176) 2.858 3.341 ( 3.133 1.809 0.415) 3.641 3.448 ( -3.439 -1.986 -3.999) 5.636 3.522 ( 0.226 0.131 -2.911) 2.922 3.660 ( -4.428 -2.557 14.517) 15.391 3.902 ( -0.127 -0.074 2.258) 2.263 4.033 ( 0.966 0.558 1.627) 1.973 4.236 ( -2.730 -1.576 -9.284) 9.805 4.665 ( 4.312 2.490 -2.496) 5.570 4.985 ( 1.036 0.598 -1.148) 1.658 5.112 ( 8.841 5.105 -2.123) 10.428 5.705 ( -5.210 -3.008 0.749) 6.062 5.755 ( -1.986 -1.147 1.556) 2.771 5.783 ( -0.123 -0.071 1.122) 1.131 5.799 ( -0.581 -0.336 -0.123) 0.683 6.102 ( 5.748 3.319 -0.757) 6.680 6.659 ( -1.541 -0.890 0.256) 1.798 ======================= Grid point 277 (43/48) ======================= q-point: ( 0.29 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( -10.278 -5.934 2.997) 12.241 2.331 ( 0.388 0.224 6.481) 6.496 2.428 ( 0.793 0.458 3.487) 3.605 2.516 ( 2.221 1.282 1.807) 3.137 2.536 ( 2.196 1.268 -0.469) 2.579 2.569 ( 2.044 1.180 -1.404) 2.746 2.760 ( -0.422 -0.244 1.294) 1.383 2.968 ( -2.850 -1.646 -4.086) 5.247 3.016 ( -1.725 -0.996 -5.389) 5.745 3.178 ( -5.381 -3.107 -0.794) 6.264 3.252 ( -5.669 -3.273 1.444) 6.703 3.371 ( 1.869 1.079 1.369) 2.556 3.487 ( -5.133 -2.963 0.629) 5.960 3.545 ( -0.552 -0.319 -2.660) 2.735 3.572 ( 6.850 3.955 -1.506) 8.051 3.909 ( 0.861 0.497 1.643) 1.920 4.105 ( 3.736 2.157 4.059) 5.924 4.187 ( -1.036 -0.598 -2.427) 2.706 4.766 ( 3.151 1.819 -1.677) 4.007 5.020 ( 1.608 0.928 -0.926) 2.075 5.297 ( 4.769 2.753 -1.292) 5.656 5.596 ( -3.361 -1.940 -0.065) 3.881 5.714 ( -0.727 -0.420 1.237) 1.495 5.758 ( -1.552 -0.896 0.106) 1.796 5.808 ( 1.169 0.675 0.149) 1.358 6.231 ( 4.409 2.546 -0.327) 5.102 6.612 ( -2.050 -1.184 0.565) 2.434 ======================= Grid point 278 (44/48) ======================= q-point: ( 0.43 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( -4.495 -2.595 2.997) 5.994 2.322 ( -0.571 -0.330 1.937) 2.046 2.435 ( 0.325 0.188 3.397) 3.418 2.549 ( 0.616 0.356 0.252) 0.755 2.625 ( 3.430 1.980 5.426) 6.717 2.674 ( 3.290 1.900 3.856) 5.413 2.768 ( 2.462 1.422 0.805) 2.955 2.877 ( -3.373 -1.947 -6.507) 7.583 2.969 ( -1.333 -0.770 -2.702) 3.110 3.011 ( -7.151 -4.129 -4.550) 9.428 3.168 ( -1.321 -0.763 0.563) 1.626 3.358 ( -2.125 -1.227 -0.784) 2.576 3.427 ( 0.415 0.240 2.257) 2.307 3.549 ( 0.441 0.255 -6.898) 6.916 3.696 ( 2.448 1.413 -0.149) 2.830 3.937 ( 0.988 0.570 1.382) 1.792 4.128 ( -0.600 -0.346 2.497) 2.591 4.226 ( 2.288 1.321 2.119) 3.386 4.810 ( 0.644 0.372 -0.984) 1.233 5.053 ( 0.871 0.503 -0.556) 1.149 5.340 ( -0.037 -0.022 0.397) 0.400 5.542 ( -1.097 -0.633 -0.583) 1.394 5.716 ( -0.282 -0.163 1.293) 1.333 5.736 ( 0.391 0.226 -0.955) 1.056 5.838 ( 0.874 0.505 -0.226) 1.034 6.307 ( 1.622 0.936 -0.287) 1.895 6.572 ( -0.995 -0.574 0.677) 1.334 ======================= Grid point 283 (45/48) ======================= q-point: ( 0.14 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( -5.146 -8.913 3.015) 10.725 2.340 ( 0.385 0.667 8.031) 8.068 2.417 ( 1.582 2.740 4.936) 5.863 2.465 ( -1.028 -1.781 1.400) 2.488 2.538 ( 0.647 1.121 -0.801) 1.523 2.561 ( 0.329 0.570 -4.927) 4.971 2.750 ( -0.572 -0.991 1.913) 2.230 2.998 ( -1.116 -1.934 -1.798) 2.866 3.014 ( -0.999 -1.731 -8.599) 8.828 3.201 ( -2.583 -4.473 2.740) 5.847 3.330 ( -1.297 -2.246 0.438) 2.630 3.389 ( -2.388 -4.137 5.381) 7.196 3.427 ( 1.388 2.404 -6.724) 7.275 3.514 ( 2.552 4.420 -2.891) 5.865 3.605 ( -1.255 -2.174 3.090) 3.981 3.908 ( 0.542 0.938 1.755) 2.062 4.080 ( 2.206 3.820 3.553) 5.664 4.198 ( -0.912 -1.580 -3.949) 4.350 4.741 ( 2.123 3.677 -1.851) 4.632 5.010 ( 0.989 1.713 -1.023) 2.227 5.254 ( 3.468 6.006 -1.687) 7.137 5.624 ( -2.129 -3.688 0.066) 4.259 5.733 ( -0.507 -0.879 0.028) 1.015 5.749 ( -1.032 -1.788 2.880) 3.544 5.808 ( 0.343 0.593 -1.024) 1.232 6.200 ( 2.886 4.999 -0.328) 5.782 6.626 ( -1.173 -2.032 0.486) 2.396 ======================= Grid point 284 (46/48) ======================= q-point: ( 0.29 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( -6.704 -2.824 2.517) 7.697 2.291 ( -0.518 -5.680 3.709) 6.803 2.463 ( -0.351 4.091 4.126) 5.821 2.527 ( 3.933 0.094 6.980) 8.012 2.572 ( 1.990 2.613 -0.259) 3.294 2.612 ( 3.604 2.371 -1.314) 4.509 2.745 ( 1.335 -0.337 -0.626) 1.512 2.919 ( -3.853 -3.489 -5.659) 7.684 2.953 ( -1.564 -4.875 -5.603) 7.590 3.071 ( -5.296 -6.333 1.739) 8.436 3.234 ( -4.532 0.603 0.420) 4.591 3.321 ( 1.199 -4.813 0.941) 5.049 3.485 ( -1.430 4.992 -2.158) 5.623 3.560 ( -0.366 -0.235 -2.794) 2.827 3.647 ( 4.125 2.565 -1.201) 5.004 3.943 ( 0.836 2.641 1.468) 3.135 4.128 ( -0.245 -0.938 2.772) 2.937 4.213 ( 2.084 3.546 0.866) 4.204 4.797 ( 1.158 0.824 -1.088) 1.790 5.054 ( 1.086 2.362 -0.699) 2.692 5.310 ( 0.694 -2.039 -0.063) 2.155 5.565 ( -1.697 -0.660 -0.174) 1.829 5.706 ( -0.550 -2.506 2.186) 3.371 5.748 ( 0.523 2.499 -0.996) 2.741 5.828 ( 0.911 0.856 -0.922) 1.553 6.290 ( 2.075 2.593 -0.127) 3.324 6.584 ( -1.201 -1.319 0.583) 1.876 ======================= Grid point 285 (47/48) ======================= q-point: ( 0.43 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( -1.929 3.341 2.857) 4.801 2.253 ( 3.515 -6.089 1.695) 7.232 2.487 ( -2.517 4.359 4.169) 6.536 2.548 ( 0.792 -1.371 5.414) 5.641 2.623 ( -0.255 0.441 3.316) 3.355 2.688 ( -0.176 0.305 2.326) 2.352 2.802 ( 0.618 -1.071 -3.789) 3.985 2.836 ( 0.889 -1.540 -3.979) 4.358 2.907 ( 2.254 -3.903 -2.389) 5.101 2.926 ( 1.458 -2.526 -3.865) 4.842 3.206 ( -1.790 3.100 0.241) 3.588 3.306 ( 1.252 -2.169 -0.795) 2.627 3.486 ( -2.022 3.503 1.249) 4.234 3.569 ( -0.797 1.380 -6.352) 6.549 3.699 ( 0.638 -1.105 -0.336) 1.319 3.971 ( -1.388 2.404 1.285) 3.059 4.112 ( 0.675 -1.168 2.040) 2.446 4.263 ( -1.044 1.808 2.501) 3.258 4.808 ( 0.230 -0.398 -0.698) 0.836 5.082 ( -1.209 2.093 -0.397) 2.450 5.293 ( 2.206 -3.820 0.183) 4.415 5.546 ( -0.680 1.178 0.350) 1.405 5.684 ( 1.422 -2.462 1.554) 3.240 5.773 ( -1.447 2.506 -1.264) 3.158 5.844 ( 0.024 -0.042 -0.920) 0.921 6.324 ( -0.325 0.562 -0.062) 0.652 6.564 ( 0.081 -0.141 0.534) 0.559 ======================= Grid point 292 (48/48) ======================= q-point: ( 0.29 0.29 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 1.269 2.198 2.406) 3.497 2.138 ( -3.868 -6.700 2.649) 8.177 2.524 ( 0.119 0.207 9.188) 9.192 2.567 ( 1.894 3.280 5.386) 6.585 2.654 ( 2.506 4.340 0.866) 5.086 2.670 ( 1.732 3.000 -0.154) 3.467 2.752 ( 0.447 0.774 -3.127) 3.252 2.826 ( -2.536 -4.393 -8.021) 9.490 2.848 ( -1.647 -2.853 -3.695) 4.951 2.914 ( -4.449 -7.707 0.218) 8.902 3.254 ( 0.460 0.796 0.130) 0.928 3.275 ( -0.101 -0.175 0.040) 0.206 3.525 ( -0.617 -1.068 -1.355) 1.832 3.601 ( 2.101 3.639 -3.135) 5.243 3.670 ( -0.277 -0.480 -1.425) 1.529 4.011 ( 1.855 3.212 1.342) 3.945 4.090 ( -1.273 -2.206 1.576) 2.995 4.286 ( 1.314 2.276 2.485) 3.618 4.802 ( -0.046 -0.080 -0.517) 0.525 5.119 ( 1.994 3.455 -0.374) 4.006 5.232 ( -2.444 -4.233 0.030) 4.888 5.574 ( 0.786 1.362 0.933) 1.828 5.642 ( -1.642 -2.844 1.933) 3.810 5.808 ( 1.239 2.146 -1.453) 2.873 5.839 ( 0.016 0.028 -1.469) 1.469 6.330 ( 0.575 0.996 0.182) 1.165 6.563 ( -0.294 -0.508 0.363) 0.691 =================== 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 3/14553 10.0 1475.466 1475.466 1438.150 0.000 -0.000 -0.000 3/14553 20.0 145.280 145.280 166.225 -0.000 -0.000 -0.000 3/14553 30.0 47.384 47.384 60.561 -0.000 -0.000 -0.000 3/14553 40.0 25.438 25.438 34.331 0.000 -0.000 -0.000 3/14553 50.0 16.808 16.808 23.330 0.000 -0.000 -0.000 3/14553 60.0 12.420 12.420 17.530 0.000 -0.000 -0.000 3/14553 70.0 9.830 9.830 14.024 0.000 -0.000 -0.000 3/14553 80.0 8.140 8.140 11.699 0.000 -0.000 -0.000 3/14553 90.0 6.956 6.956 10.050 0.000 -0.000 -0.000 3/14553 100.0 6.082 6.082 8.820 0.000 -0.000 -0.000 3/14553 110.0 5.409 5.409 7.868 0.000 -0.000 -0.000 3/14553 120.0 4.876 4.876 7.107 0.000 -0.000 -0.000 3/14553 130.0 4.442 4.442 6.486 0.000 -0.000 -0.000 3/14553 140.0 4.081 4.081 5.967 0.000 -0.000 -0.000 3/14553 150.0 3.777 3.777 5.528 0.000 -0.000 -0.000 3/14553 160.0 3.516 3.516 5.151 0.000 -0.000 -0.000 3/14553 170.0 3.290 3.290 4.824 0.000 -0.000 -0.000 3/14553 180.0 3.092 3.092 4.536 0.000 -0.000 -0.000 3/14553 190.0 2.917 2.917 4.282 0.000 0.000 -0.000 3/14553 200.0 2.761 2.761 4.056 0.000 0.000 -0.000 3/14553 210.0 2.622 2.622 3.852 0.000 0.000 -0.000 3/14553 220.0 2.496 2.496 3.669 0.000 0.000 -0.000 3/14553 230.0 2.382 2.382 3.502 0.000 0.000 -0.000 3/14553 240.0 2.278 2.278 3.350 0.000 0.000 -0.000 3/14553 250.0 2.183 2.183 3.212 0.000 0.000 -0.000 3/14553 260.0 2.096 2.096 3.084 0.000 0.000 -0.000 3/14553 270.0 2.016 2.016 2.966 0.000 0.000 -0.000 3/14553 280.0 1.941 1.941 2.857 0.000 0.000 -0.000 3/14553 290.0 1.872 1.872 2.756 0.000 0.000 -0.000 3/14553 300.0 1.808 1.808 2.662 0.000 0.000 -0.000 3/14553 310.0 1.748 1.748 2.574 0.000 0.000 -0.000 3/14553 320.0 1.692 1.692 2.492 0.000 0.000 -0.000 3/14553 330.0 1.640 1.640 2.415 0.000 0.000 -0.000 3/14553 340.0 1.590 1.590 2.342 0.000 0.000 -0.000 3/14553 350.0 1.544 1.544 2.274 0.000 0.000 -0.000 3/14553 360.0 1.500 1.500 2.210 0.000 0.000 -0.000 3/14553 370.0 1.459 1.459 2.149 0.000 0.000 -0.000 3/14553 380.0 1.420 1.420 2.092 0.000 0.000 -0.000 3/14553 390.0 1.383 1.383 2.037 0.000 0.000 -0.000 3/14553 400.0 1.348 1.348 1.986 0.000 0.000 -0.000 3/14553 410.0 1.314 1.314 1.937 0.000 0.000 -0.000 3/14553 420.0 1.283 1.283 1.890 0.000 0.000 -0.000 3/14553 430.0 1.252 1.252 1.845 0.000 0.000 -0.000 3/14553 440.0 1.224 1.224 1.803 0.000 0.000 -0.000 3/14553 450.0 1.196 1.196 1.762 0.000 0.000 -0.000 3/14553 460.0 1.170 1.170 1.724 0.000 0.000 -0.000 3/14553 470.0 1.145 1.145 1.687 0.000 0.000 -0.000 3/14553 480.0 1.120 1.120 1.651 0.000 0.000 -0.000 3/14553 490.0 1.097 1.097 1.617 0.000 0.000 -0.000 3/14553 500.0 1.075 1.075 1.585 0.000 0.000 -0.000 3/14553 510.0 1.054 1.054 1.553 0.000 0.000 -0.000 3/14553 520.0 1.033 1.033 1.523 0.000 0.000 -0.000 3/14553 530.0 1.014 1.014 1.494 0.000 0.000 -0.000 3/14553 540.0 0.995 0.995 1.466 0.000 0.000 -0.000 3/14553 550.0 0.977 0.977 1.440 0.000 0.000 -0.000 3/14553 560.0 0.959 0.959 1.414 0.000 0.000 -0.000 3/14553 570.0 0.942 0.942 1.389 0.000 0.000 -0.000 3/14553 580.0 0.926 0.926 1.365 0.000 0.000 -0.000 3/14553 590.0 0.910 0.910 1.341 0.000 0.000 -0.000 3/14553 600.0 0.895 0.895 1.319 0.000 0.000 -0.000 3/14553 610.0 0.880 0.880 1.297 0.000 0.000 -0.000 3/14553 620.0 0.866 0.866 1.276 0.000 0.000 -0.000 3/14553 630.0 0.852 0.852 1.256 0.000 0.000 -0.000 3/14553 640.0 0.838 0.838 1.236 0.000 0.000 -0.000 3/14553 650.0 0.826 0.826 1.217 0.000 0.000 -0.000 3/14553 660.0 0.813 0.813 1.198 0.000 0.000 -0.000 3/14553 670.0 0.801 0.801 1.180 0.000 0.000 -0.000 3/14553 680.0 0.789 0.789 1.163 0.000 0.000 -0.000 3/14553 690.0 0.777 0.777 1.146 0.000 0.000 -0.000 3/14553 700.0 0.766 0.766 1.130 0.000 0.000 -0.000 3/14553 710.0 0.755 0.755 1.114 0.000 0.000 -0.000 3/14553 720.0 0.745 0.745 1.098 0.000 0.000 -0.000 3/14553 730.0 0.735 0.735 1.083 0.000 0.000 -0.000 3/14553 740.0 0.725 0.725 1.068 0.000 0.000 -0.000 3/14553 750.0 0.715 0.715 1.054 0.000 0.000 -0.000 3/14553 760.0 0.706 0.706 1.040 0.000 0.000 -0.000 3/14553 770.0 0.696 0.696 1.027 0.000 0.000 -0.000 3/14553 780.0 0.687 0.687 1.013 0.000 0.000 -0.000 3/14553 790.0 0.679 0.679 1.001 0.000 0.000 -0.000 3/14553 800.0 0.670 0.670 0.988 0.000 0.000 -0.000 3/14553 810.0 0.662 0.662 0.976 0.000 0.000 -0.000 3/14553 820.0 0.654 0.654 0.964 0.000 0.000 -0.000 3/14553 830.0 0.646 0.646 0.952 0.000 0.000 -0.000 3/14553 840.0 0.638 0.638 0.941 0.000 0.000 -0.000 3/14553 850.0 0.631 0.631 0.930 0.000 0.000 -0.000 3/14553 860.0 0.623 0.623 0.919 0.000 0.000 -0.000 3/14553 870.0 0.616 0.616 0.908 0.000 0.000 -0.000 3/14553 880.0 0.609 0.609 0.898 0.000 0.000 -0.000 3/14553 890.0 0.602 0.602 0.888 0.000 0.000 -0.000 3/14553 900.0 0.595 0.595 0.878 0.000 0.000 -0.000 3/14553 910.0 0.589 0.589 0.868 0.000 0.000 -0.000 3/14553 920.0 0.582 0.582 0.859 0.000 0.000 -0.000 3/14553 930.0 0.576 0.576 0.850 0.000 0.000 -0.000 3/14553 940.0 0.570 0.570 0.841 0.000 0.000 -0.000 3/14553 950.0 0.564 0.564 0.832 0.000 0.000 -0.000 3/14553 960.0 0.558 0.558 0.823 0.000 0.000 -0.000 3/14553 970.0 0.552 0.552 0.814 0.000 0.000 -0.000 3/14553 980.0 0.547 0.547 0.806 0.000 0.000 -0.000 3/14553 990.0 0.541 0.541 0.798 0.000 0.000 -0.000 3/14553 1000.0 0.536 0.536 0.790 0.000 0.000 -0.000 3/14553 Thermal conductivity related properties were written into "kappa-m7711.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:32:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|