----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:57:03]------------------------- 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: P6_3/m (176) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.296781890118005 0.000000000000000 0.000000000000000 b -3.648390945059003 6.319198482716424 0.000000000000000 c 0.000000000000000 0.000000000000000 3.998486770000000 Atomic positions (fractional): *1 Tb 0.66666666666667 0.33333333333333 0.25000000000000 158.925 2 Tb 0.33333333333333 0.66666666666667 0.75000000000000 158.925 *3 Cl 0.69777531800960 0.60969181754803 0.75000000000000 35.453 4 Cl 0.60969181754803 0.91191649953843 0.25000000000000 35.453 5 Cl 0.39030818245197 0.08808350046157 0.75000000000000 35.453 6 Cl 0.91191649953843 0.30222468199040 0.75000000000000 35.453 7 Cl 0.30222468199040 0.39030818245197 0.25000000000000 35.453 8 Cl 0.08808350046157 0.69777531800960 0.25000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.296781890118005 0.000000000000000 0.000000000000000 b -3.648390945059003 6.319198482716424 0.000000000000000 c 0.000000000000000 0.000000000000000 3.998486770000000 Atomic positions (fractional): *1 Tb 0.66666666666667 0.33333333333333 0.25000000000000 158.925 > 1 2 Tb 0.33333333333333 0.66666666666667 0.75000000000000 158.925 > 2 *3 Cl 0.69777531800960 0.60969181754803 0.75000000000000 35.453 > 3 4 Cl 0.60969181754803 0.91191649953843 0.25000000000000 35.453 > 4 5 Cl 0.39030818245197 0.08808350046157 0.75000000000000 35.453 > 5 6 Cl 0.91191649953843 0.30222468199040 0.75000000000000 35.453 > 6 7 Cl 0.30222468199040 0.39030818245197 0.25000000000000 35.453 > 7 8 Cl 0.08808350046157 0.69777531800960 0.25000000000000 35.453 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.593563780236011 0.000000000000000 0.000000000000000 b -7.296781890118006 12.638396965432849 0.000000000000000 c 0.000000000000000 0.000000000000000 15.993947080000000 Atomic positions (fractional): *1 Tb 0.33333333333333 0.16666666666667 0.06250000000000 158.925 > 1 2 Tb 0.83333333333333 0.16666666666667 0.06250000000000 158.925 > 1 3 Tb 0.33333333333333 0.66666666666667 0.06250000000000 158.925 > 1 4 Tb 0.83333333333333 0.66666666666667 0.06250000000000 158.925 > 1 5 Tb 0.33333333333333 0.16666666666667 0.31250000000000 158.925 > 1 6 Tb 0.83333333333333 0.16666666666667 0.31250000000000 158.925 > 1 7 Tb 0.33333333333333 0.66666666666667 0.31250000000000 158.925 > 1 8 Tb 0.83333333333333 0.66666666666667 0.31250000000000 158.925 > 1 9 Tb 0.33333333333333 0.16666666666667 0.56250000000000 158.925 > 1 10 Tb 0.83333333333333 0.16666666666667 0.56250000000000 158.925 > 1 11 Tb 0.33333333333333 0.66666666666667 0.56250000000000 158.925 > 1 12 Tb 0.83333333333333 0.66666666666667 0.56250000000000 158.925 > 1 13 Tb 0.33333333333333 0.16666666666667 0.81250000000000 158.925 > 1 14 Tb 0.83333333333333 0.16666666666667 0.81250000000000 158.925 > 1 15 Tb 0.33333333333333 0.66666666666667 0.81250000000000 158.925 > 1 16 Tb 0.83333333333333 0.66666666666667 0.81250000000000 158.925 > 1 17 Tb 0.16666666666667 0.33333333333333 0.18750000000000 158.925 > 2 18 Tb 0.66666666666667 0.33333333333333 0.18750000000000 158.925 > 2 19 Tb 0.16666666666667 0.83333333333333 0.18750000000000 158.925 > 2 20 Tb 0.66666666666667 0.83333333333333 0.18750000000000 158.925 > 2 21 Tb 0.16666666666667 0.33333333333333 0.43750000000000 158.925 > 2 22 Tb 0.66666666666667 0.33333333333333 0.43750000000000 158.925 > 2 23 Tb 0.16666666666667 0.83333333333333 0.43750000000000 158.925 > 2 24 Tb 0.66666666666667 0.83333333333333 0.43750000000000 158.925 > 2 25 Tb 0.16666666666667 0.33333333333333 0.68750000000000 158.925 > 2 26 Tb 0.66666666666667 0.33333333333333 0.68750000000000 158.925 > 2 27 Tb 0.16666666666667 0.83333333333333 0.68750000000000 158.925 > 2 28 Tb 0.66666666666667 0.83333333333333 0.68750000000000 158.925 > 2 29 Tb 0.16666666666667 0.33333333333333 0.93750000000000 158.925 > 2 30 Tb 0.66666666666667 0.33333333333333 0.93750000000000 158.925 > 2 31 Tb 0.16666666666667 0.83333333333333 0.93750000000000 158.925 > 2 32 Tb 0.66666666666667 0.83333333333333 0.93750000000000 158.925 > 2 *33 Cl 0.34888765900480 0.30484590877401 0.18750000000000 35.453 > 3 34 Cl 0.84888765900480 0.30484590877401 0.18750000000000 35.453 > 3 35 Cl 0.34888765900480 0.80484590877401 0.18750000000000 35.453 > 3 36 Cl 0.84888765900480 0.80484590877401 0.18750000000000 35.453 > 3 37 Cl 0.34888765900480 0.30484590877401 0.43750000000000 35.453 > 3 38 Cl 0.84888765900480 0.30484590877401 0.43750000000000 35.453 > 3 39 Cl 0.34888765900480 0.80484590877401 0.43750000000000 35.453 > 3 40 Cl 0.84888765900480 0.80484590877401 0.43750000000000 35.453 > 3 41 Cl 0.34888765900480 0.30484590877401 0.68750000000000 35.453 > 3 42 Cl 0.84888765900480 0.30484590877401 0.68750000000000 35.453 > 3 43 Cl 0.34888765900480 0.80484590877401 0.68750000000000 35.453 > 3 44 Cl 0.84888765900480 0.80484590877401 0.68750000000000 35.453 > 3 45 Cl 0.34888765900480 0.30484590877401 0.93750000000000 35.453 > 3 46 Cl 0.84888765900480 0.30484590877401 0.93750000000000 35.453 > 3 47 Cl 0.34888765900480 0.80484590877401 0.93750000000000 35.453 > 3 48 Cl 0.84888765900480 0.80484590877401 0.93750000000000 35.453 > 3 49 Cl 0.30484590877401 0.45595824976921 0.06250000000000 35.453 > 4 50 Cl 0.80484590877401 0.45595824976921 0.06250000000000 35.453 > 4 51 Cl 0.30484590877401 0.95595824976921 0.06250000000000 35.453 > 4 52 Cl 0.80484590877401 0.95595824976921 0.06250000000000 35.453 > 4 53 Cl 0.30484590877401 0.45595824976921 0.31250000000000 35.453 > 4 54 Cl 0.80484590877401 0.45595824976921 0.31250000000000 35.453 > 4 55 Cl 0.30484590877401 0.95595824976921 0.31250000000000 35.453 > 4 56 Cl 0.80484590877401 0.95595824976921 0.31250000000000 35.453 > 4 57 Cl 0.30484590877401 0.45595824976921 0.56250000000000 35.453 > 4 58 Cl 0.80484590877401 0.45595824976921 0.56250000000000 35.453 > 4 59 Cl 0.30484590877401 0.95595824976921 0.56250000000000 35.453 > 4 60 Cl 0.80484590877401 0.95595824976921 0.56250000000000 35.453 > 4 61 Cl 0.30484590877401 0.45595824976921 0.81250000000000 35.453 > 4 62 Cl 0.80484590877401 0.45595824976921 0.81250000000000 35.453 > 4 63 Cl 0.30484590877401 0.95595824976921 0.81250000000000 35.453 > 4 64 Cl 0.80484590877401 0.95595824976921 0.81250000000000 35.453 > 4 65 Cl 0.19515409122599 0.04404175023079 0.18750000000000 35.453 > 5 66 Cl 0.69515409122599 0.04404175023079 0.18750000000000 35.453 > 5 67 Cl 0.19515409122599 0.54404175023079 0.18750000000000 35.453 > 5 68 Cl 0.69515409122599 0.54404175023079 0.18750000000000 35.453 > 5 69 Cl 0.19515409122599 0.04404175023079 0.43750000000000 35.453 > 5 70 Cl 0.69515409122599 0.04404175023079 0.43750000000000 35.453 > 5 71 Cl 0.19515409122599 0.54404175023079 0.43750000000000 35.453 > 5 72 Cl 0.69515409122599 0.54404175023079 0.43750000000000 35.453 > 5 73 Cl 0.19515409122599 0.04404175023079 0.68750000000000 35.453 > 5 74 Cl 0.69515409122599 0.04404175023079 0.68750000000000 35.453 > 5 75 Cl 0.19515409122599 0.54404175023079 0.68750000000000 35.453 > 5 76 Cl 0.69515409122599 0.54404175023079 0.68750000000000 35.453 > 5 77 Cl 0.19515409122599 0.04404175023079 0.93750000000000 35.453 > 5 78 Cl 0.69515409122599 0.04404175023079 0.93750000000000 35.453 > 5 79 Cl 0.19515409122599 0.54404175023079 0.93750000000000 35.453 > 5 80 Cl 0.69515409122599 0.54404175023079 0.93750000000000 35.453 > 5 81 Cl 0.45595824976921 0.15111234099520 0.18750000000000 35.453 > 6 82 Cl 0.95595824976921 0.15111234099520 0.18750000000000 35.453 > 6 83 Cl 0.45595824976921 0.65111234099520 0.18750000000000 35.453 > 6 84 Cl 0.95595824976921 0.65111234099520 0.18750000000000 35.453 > 6 85 Cl 0.45595824976921 0.15111234099520 0.43750000000000 35.453 > 6 86 Cl 0.95595824976921 0.15111234099520 0.43750000000000 35.453 > 6 87 Cl 0.45595824976921 0.65111234099520 0.43750000000000 35.453 > 6 88 Cl 0.95595824976921 0.65111234099520 0.43750000000000 35.453 > 6 89 Cl 0.45595824976921 0.15111234099520 0.68750000000000 35.453 > 6 90 Cl 0.95595824976921 0.15111234099520 0.68750000000000 35.453 > 6 91 Cl 0.45595824976921 0.65111234099520 0.68750000000000 35.453 > 6 92 Cl 0.95595824976921 0.65111234099520 0.68750000000000 35.453 > 6 93 Cl 0.45595824976921 0.15111234099520 0.93750000000000 35.453 > 6 94 Cl 0.95595824976921 0.15111234099520 0.93750000000000 35.453 > 6 95 Cl 0.45595824976921 0.65111234099520 0.93750000000000 35.453 > 6 96 Cl 0.95595824976921 0.65111234099520 0.93750000000000 35.453 > 6 97 Cl 0.15111234099520 0.19515409122599 0.06250000000000 35.453 > 7 98 Cl 0.65111234099520 0.19515409122599 0.06250000000000 35.453 > 7 99 Cl 0.15111234099520 0.69515409122599 0.06250000000000 35.453 > 7 100 Cl 0.65111234099520 0.69515409122599 0.06250000000000 35.453 > 7 101 Cl 0.15111234099520 0.19515409122599 0.31250000000000 35.453 > 7 102 Cl 0.65111234099520 0.19515409122599 0.31250000000000 35.453 > 7 103 Cl 0.15111234099520 0.69515409122599 0.31250000000000 35.453 > 7 104 Cl 0.65111234099520 0.69515409122599 0.31250000000000 35.453 > 7 105 Cl 0.15111234099520 0.19515409122599 0.56250000000000 35.453 > 7 106 Cl 0.65111234099520 0.19515409122599 0.56250000000000 35.453 > 7 107 Cl 0.15111234099520 0.69515409122599 0.56250000000000 35.453 > 7 108 Cl 0.65111234099520 0.69515409122599 0.56250000000000 35.453 > 7 109 Cl 0.15111234099520 0.19515409122599 0.81250000000000 35.453 > 7 110 Cl 0.65111234099520 0.19515409122599 0.81250000000000 35.453 > 7 111 Cl 0.15111234099520 0.69515409122599 0.81250000000000 35.453 > 7 112 Cl 0.65111234099520 0.69515409122599 0.81250000000000 35.453 > 7 113 Cl 0.04404175023079 0.34888765900480 0.06250000000000 35.453 > 8 114 Cl 0.54404175023079 0.34888765900480 0.06250000000000 35.453 > 8 115 Cl 0.04404175023079 0.84888765900480 0.06250000000000 35.453 > 8 116 Cl 0.54404175023079 0.84888765900480 0.06250000000000 35.453 > 8 117 Cl 0.04404175023079 0.34888765900480 0.31250000000000 35.453 > 8 118 Cl 0.54404175023079 0.34888765900480 0.31250000000000 35.453 > 8 119 Cl 0.04404175023079 0.84888765900480 0.31250000000000 35.453 > 8 120 Cl 0.54404175023079 0.84888765900480 0.31250000000000 35.453 > 8 121 Cl 0.04404175023079 0.34888765900480 0.56250000000000 35.453 > 8 122 Cl 0.54404175023079 0.34888765900480 0.56250000000000 35.453 > 8 123 Cl 0.04404175023079 0.84888765900480 0.56250000000000 35.453 > 8 124 Cl 0.54404175023079 0.84888765900480 0.56250000000000 35.453 > 8 125 Cl 0.04404175023079 0.34888765900480 0.81250000000000 35.453 > 8 126 Cl 0.54404175023079 0.34888765900480 0.81250000000000 35.453 > 8 127 Cl 0.04404175023079 0.84888765900480 0.81250000000000 35.453 > 8 128 Cl 0.54404175023079 0.84888765900480 0.81250000000000 35.453 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9054430 0.0000018 0.0000000 -0.0000018 3.9054430 0.0000000 0.0000000 0.0000000 4.2669133 -------------------------- Born effective charges -------------------------- 1 Tb 3.4574981 -0.0550790 0.0000000 0.0550790 3.4574981 0.0000000 0.0000000 0.0000000 4.3000103 2 Tb 3.4574981 -0.0550790 0.0000000 0.0550790 3.4574981 0.0000000 0.0000000 0.0000000 4.3000103 3 Cl -1.3867454 0.4671133 0.0000000 0.4303940 -0.9182534 0.0000000 0.0000000 0.0000000 -1.4333368 4 Cl -0.6467443 -0.0031542 0.0000000 -0.0398735 -1.6582545 0.0000000 0.0000000 0.0000000 -1.4333368 5 Cl -0.6467443 -0.0031542 0.0000000 -0.0398735 -1.6582545 0.0000000 0.0000000 0.0000000 -1.4333368 6 Cl -1.4240085 -0.4088802 0.0000000 -0.4455995 -0.8809903 0.0000000 0.0000000 0.0000000 -1.4333368 7 Cl -1.3867454 0.4671133 0.0000000 0.4303940 -0.9182534 0.0000000 0.0000000 0.0000000 -1.4333368 8 Cl -1.4240085 -0.4088802 0.0000000 -0.4455995 -0.8809903 0.0000000 0.0000000 0.0000000 -1.4333368 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 436 Number of blocks in projector: 208 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 70 Use standard eigh solver. Tree of FC basis block matrices: - (436, 429), data: False |-- (70, 68), data: True |-- (126, 126), data: True |-- (240, 235), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.016 Solver_block: 80 / 80 - Time: 0.346 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.365 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 436 Number of blocks in projector: 208 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 70 Use standard eigh solver. Tree of FC basis block matrices: - (436, 429), data: False |-- (70, 68), data: True |-- (126, 126), data: True |-- (240, 235), 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 2026-01-08 17:57:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:57:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 4] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.296781890118005 0.000000000000000 0.000000000000000 b -3.648390945059003 6.319198482716424 0.000000000000000 c 0.000000000000000 0.000000000000000 3.998486770000000 Atomic positions (fractional): 1 Tb 0.66666666666667 0.33333333333333 0.25000000000000 158.925 2 Tb 0.33333333333333 0.66666666666667 0.75000000000000 158.925 3 Cl 0.69777531800960 0.60969181754803 0.75000000000000 35.453 4 Cl 0.60969181754803 0.91191649953843 0.25000000000000 35.453 5 Cl 0.39030818245197 0.08808350046157 0.75000000000000 35.453 6 Cl 0.91191649953843 0.30222468199040 0.75000000000000 35.453 7 Cl 0.30222468199040 0.39030818245197 0.25000000000000 35.453 8 Cl 0.08808350046157 0.69777531800960 0.25000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.593563780236011 0.000000000000000 0.000000000000000 b -7.296781890118006 12.638396965432849 0.000000000000000 c 0.000000000000000 0.000000000000000 15.993947080000000 Atomic positions (fractional): 1 Tb 0.33333333333333 0.16666666666667 0.06250000000000 158.925 > 1 2 Tb 0.83333333333333 0.16666666666667 0.06250000000000 158.925 > 1 3 Tb 0.33333333333333 0.66666666666667 0.06250000000000 158.925 > 1 4 Tb 0.83333333333333 0.66666666666667 0.06250000000000 158.925 > 1 5 Tb 0.33333333333333 0.16666666666667 0.31250000000000 158.925 > 1 6 Tb 0.83333333333333 0.16666666666667 0.31250000000000 158.925 > 1 7 Tb 0.33333333333333 0.66666666666667 0.31250000000000 158.925 > 1 8 Tb 0.83333333333333 0.66666666666667 0.31250000000000 158.925 > 1 9 Tb 0.33333333333333 0.16666666666667 0.56250000000000 158.925 > 1 10 Tb 0.83333333333333 0.16666666666667 0.56250000000000 158.925 > 1 11 Tb 0.33333333333333 0.66666666666667 0.56250000000000 158.925 > 1 12 Tb 0.83333333333333 0.66666666666667 0.56250000000000 158.925 > 1 13 Tb 0.33333333333333 0.16666666666667 0.81250000000000 158.925 > 1 14 Tb 0.83333333333333 0.16666666666667 0.81250000000000 158.925 > 1 15 Tb 0.33333333333333 0.66666666666667 0.81250000000000 158.925 > 1 16 Tb 0.83333333333333 0.66666666666667 0.81250000000000 158.925 > 1 17 Tb 0.16666666666667 0.33333333333333 0.18750000000000 158.925 > 17 18 Tb 0.66666666666667 0.33333333333333 0.18750000000000 158.925 > 17 19 Tb 0.16666666666667 0.83333333333333 0.18750000000000 158.925 > 17 20 Tb 0.66666666666667 0.83333333333333 0.18750000000000 158.925 > 17 21 Tb 0.16666666666667 0.33333333333333 0.43750000000000 158.925 > 17 22 Tb 0.66666666666667 0.33333333333333 0.43750000000000 158.925 > 17 23 Tb 0.16666666666667 0.83333333333333 0.43750000000000 158.925 > 17 24 Tb 0.66666666666667 0.83333333333333 0.43750000000000 158.925 > 17 25 Tb 0.16666666666667 0.33333333333333 0.68750000000000 158.925 > 17 26 Tb 0.66666666666667 0.33333333333333 0.68750000000000 158.925 > 17 27 Tb 0.16666666666667 0.83333333333333 0.68750000000000 158.925 > 17 28 Tb 0.66666666666667 0.83333333333333 0.68750000000000 158.925 > 17 29 Tb 0.16666666666667 0.33333333333333 0.93750000000000 158.925 > 17 30 Tb 0.66666666666667 0.33333333333333 0.93750000000000 158.925 > 17 31 Tb 0.16666666666667 0.83333333333333 0.93750000000000 158.925 > 17 32 Tb 0.66666666666667 0.83333333333333 0.93750000000000 158.925 > 17 33 Cl 0.34888765900480 0.30484590877401 0.18750000000000 35.453 > 33 34 Cl 0.84888765900480 0.30484590877401 0.18750000000000 35.453 > 33 35 Cl 0.34888765900480 0.80484590877401 0.18750000000000 35.453 > 33 36 Cl 0.84888765900480 0.80484590877401 0.18750000000000 35.453 > 33 37 Cl 0.34888765900480 0.30484590877401 0.43750000000000 35.453 > 33 38 Cl 0.84888765900480 0.30484590877401 0.43750000000000 35.453 > 33 39 Cl 0.34888765900480 0.80484590877401 0.43750000000000 35.453 > 33 40 Cl 0.84888765900480 0.80484590877401 0.43750000000000 35.453 > 33 41 Cl 0.34888765900480 0.30484590877401 0.68750000000000 35.453 > 33 42 Cl 0.84888765900480 0.30484590877401 0.68750000000000 35.453 > 33 43 Cl 0.34888765900480 0.80484590877401 0.68750000000000 35.453 > 33 44 Cl 0.84888765900480 0.80484590877401 0.68750000000000 35.453 > 33 45 Cl 0.34888765900480 0.30484590877401 0.93750000000000 35.453 > 33 46 Cl 0.84888765900480 0.30484590877401 0.93750000000000 35.453 > 33 47 Cl 0.34888765900480 0.80484590877401 0.93750000000000 35.453 > 33 48 Cl 0.84888765900480 0.80484590877401 0.93750000000000 35.453 > 33 49 Cl 0.30484590877401 0.45595824976921 0.06250000000000 35.453 > 49 50 Cl 0.80484590877401 0.45595824976921 0.06250000000000 35.453 > 49 51 Cl 0.30484590877401 0.95595824976921 0.06250000000000 35.453 > 49 52 Cl 0.80484590877401 0.95595824976921 0.06250000000000 35.453 > 49 53 Cl 0.30484590877401 0.45595824976921 0.31250000000000 35.453 > 49 54 Cl 0.80484590877401 0.45595824976921 0.31250000000000 35.453 > 49 55 Cl 0.30484590877401 0.95595824976921 0.31250000000000 35.453 > 49 56 Cl 0.80484590877401 0.95595824976921 0.31250000000000 35.453 > 49 57 Cl 0.30484590877401 0.45595824976921 0.56250000000000 35.453 > 49 58 Cl 0.80484590877401 0.45595824976921 0.56250000000000 35.453 > 49 59 Cl 0.30484590877401 0.95595824976921 0.56250000000000 35.453 > 49 60 Cl 0.80484590877401 0.95595824976921 0.56250000000000 35.453 > 49 61 Cl 0.30484590877401 0.45595824976921 0.81250000000000 35.453 > 49 62 Cl 0.80484590877401 0.45595824976921 0.81250000000000 35.453 > 49 63 Cl 0.30484590877401 0.95595824976921 0.81250000000000 35.453 > 49 64 Cl 0.80484590877401 0.95595824976921 0.81250000000000 35.453 > 49 65 Cl 0.19515409122599 0.04404175023079 0.18750000000000 35.453 > 65 66 Cl 0.69515409122599 0.04404175023079 0.18750000000000 35.453 > 65 67 Cl 0.19515409122599 0.54404175023079 0.18750000000000 35.453 > 65 68 Cl 0.69515409122599 0.54404175023079 0.18750000000000 35.453 > 65 69 Cl 0.19515409122599 0.04404175023079 0.43750000000000 35.453 > 65 70 Cl 0.69515409122599 0.04404175023079 0.43750000000000 35.453 > 65 71 Cl 0.19515409122599 0.54404175023079 0.43750000000000 35.453 > 65 72 Cl 0.69515409122599 0.54404175023079 0.43750000000000 35.453 > 65 73 Cl 0.19515409122599 0.04404175023079 0.68750000000000 35.453 > 65 74 Cl 0.69515409122599 0.04404175023079 0.68750000000000 35.453 > 65 75 Cl 0.19515409122599 0.54404175023079 0.68750000000000 35.453 > 65 76 Cl 0.69515409122599 0.54404175023079 0.68750000000000 35.453 > 65 77 Cl 0.19515409122599 0.04404175023079 0.93750000000000 35.453 > 65 78 Cl 0.69515409122599 0.04404175023079 0.93750000000000 35.453 > 65 79 Cl 0.19515409122599 0.54404175023079 0.93750000000000 35.453 > 65 80 Cl 0.69515409122599 0.54404175023079 0.93750000000000 35.453 > 65 81 Cl 0.45595824976921 0.15111234099520 0.18750000000000 35.453 > 81 82 Cl 0.95595824976921 0.15111234099520 0.18750000000000 35.453 > 81 83 Cl 0.45595824976921 0.65111234099520 0.18750000000000 35.453 > 81 84 Cl 0.95595824976921 0.65111234099520 0.18750000000000 35.453 > 81 85 Cl 0.45595824976921 0.15111234099520 0.43750000000000 35.453 > 81 86 Cl 0.95595824976921 0.15111234099520 0.43750000000000 35.453 > 81 87 Cl 0.45595824976921 0.65111234099520 0.43750000000000 35.453 > 81 88 Cl 0.95595824976921 0.65111234099520 0.43750000000000 35.453 > 81 89 Cl 0.45595824976921 0.15111234099520 0.68750000000000 35.453 > 81 90 Cl 0.95595824976921 0.15111234099520 0.68750000000000 35.453 > 81 91 Cl 0.45595824976921 0.65111234099520 0.68750000000000 35.453 > 81 92 Cl 0.95595824976921 0.65111234099520 0.68750000000000 35.453 > 81 93 Cl 0.45595824976921 0.15111234099520 0.93750000000000 35.453 > 81 94 Cl 0.95595824976921 0.15111234099520 0.93750000000000 35.453 > 81 95 Cl 0.45595824976921 0.65111234099520 0.93750000000000 35.453 > 81 96 Cl 0.95595824976921 0.65111234099520 0.93750000000000 35.453 > 81 97 Cl 0.15111234099520 0.19515409122599 0.06250000000000 35.453 > 97 98 Cl 0.65111234099520 0.19515409122599 0.06250000000000 35.453 > 97 99 Cl 0.15111234099520 0.69515409122599 0.06250000000000 35.453 > 97 100 Cl 0.65111234099520 0.69515409122599 0.06250000000000 35.453 > 97 101 Cl 0.15111234099520 0.19515409122599 0.31250000000000 35.453 > 97 102 Cl 0.65111234099520 0.19515409122599 0.31250000000000 35.453 > 97 103 Cl 0.15111234099520 0.69515409122599 0.31250000000000 35.453 > 97 104 Cl 0.65111234099520 0.69515409122599 0.31250000000000 35.453 > 97 105 Cl 0.15111234099520 0.19515409122599 0.56250000000000 35.453 > 97 106 Cl 0.65111234099520 0.19515409122599 0.56250000000000 35.453 > 97 107 Cl 0.15111234099520 0.69515409122599 0.56250000000000 35.453 > 97 108 Cl 0.65111234099520 0.69515409122599 0.56250000000000 35.453 > 97 109 Cl 0.15111234099520 0.19515409122599 0.81250000000000 35.453 > 97 110 Cl 0.65111234099520 0.19515409122599 0.81250000000000 35.453 > 97 111 Cl 0.15111234099520 0.69515409122599 0.81250000000000 35.453 > 97 112 Cl 0.65111234099520 0.69515409122599 0.81250000000000 35.453 > 97 113 Cl 0.04404175023079 0.34888765900480 0.06250000000000 35.453 > 113 114 Cl 0.54404175023079 0.34888765900480 0.06250000000000 35.453 > 113 115 Cl 0.04404175023079 0.84888765900480 0.06250000000000 35.453 > 113 116 Cl 0.54404175023079 0.84888765900480 0.06250000000000 35.453 > 113 117 Cl 0.04404175023079 0.34888765900480 0.31250000000000 35.453 > 113 118 Cl 0.54404175023079 0.34888765900480 0.31250000000000 35.453 > 113 119 Cl 0.04404175023079 0.84888765900480 0.31250000000000 35.453 > 113 120 Cl 0.54404175023079 0.84888765900480 0.31250000000000 35.453 > 113 121 Cl 0.04404175023079 0.34888765900480 0.56250000000000 35.453 > 113 122 Cl 0.54404175023079 0.34888765900480 0.56250000000000 35.453 > 113 123 Cl 0.04404175023079 0.84888765900480 0.56250000000000 35.453 > 113 124 Cl 0.54404175023079 0.84888765900480 0.56250000000000 35.453 > 113 125 Cl 0.04404175023079 0.34888765900480 0.81250000000000 35.453 > 113 126 Cl 0.54404175023079 0.34888765900480 0.81250000000000 35.453 > 113 127 Cl 0.04404175023079 0.84888765900480 0.81250000000000 35.453 > 113 128 Cl 0.54404175023079 0.84888765900480 0.81250000000000 35.453 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9054430 0.0000018 0.0000000 -0.0000018 3.9054430 0.0000000 0.0000000 0.0000000 4.2669133 -------------------------- Born effective charges -------------------------- 1 Tb 3.4574981 -0.0550790 0.0000000 0.0550790 3.4574981 0.0000000 0.0000000 0.0000000 4.3000103 2 Tb 3.4574981 -0.0550790 0.0000000 0.0550790 3.4574981 0.0000000 0.0000000 0.0000000 4.3000103 3 Cl -1.3867454 0.4671133 0.0000000 0.4303940 -0.9182534 0.0000000 0.0000000 0.0000000 -1.4333368 4 Cl -0.6467443 -0.0031542 0.0000000 -0.0398735 -1.6582545 0.0000000 0.0000000 0.0000000 -1.4333368 5 Cl -0.6467443 -0.0031542 0.0000000 -0.0398735 -1.6582545 0.0000000 0.0000000 0.0000000 -1.4333368 6 Cl -1.4240085 -0.4088802 0.0000000 -0.4455995 -0.8809903 0.0000000 0.0000000 0.0000000 -1.4333368 7 Cl -1.3867454 0.4671133 0.0000000 0.4303940 -0.9182534 0.0000000 0.0000000 0.0000000 -1.4333368 8 Cl -1.4240085 -0.4088802 0.0000000 -0.4455995 -0.8809903 0.0000000 0.0000000 0.0000000 -1.4333368 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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: 0.00000023 (xxx) 0.00000023 (xxx) 0.00000023 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000037 (xy) 0.00000037 (xy) 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 2026-01-08 17:57:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:57:16]------------------------- 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: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.296781890118005 0.000000000000000 0.000000000000000 b -3.648390945059003 6.319198482716424 0.000000000000000 c 0.000000000000000 0.000000000000000 3.998486770000000 Atomic positions (fractional): 1 Tb 0.66666666666667 0.33333333333333 0.25000000000000 158.925 2 Tb 0.33333333333333 0.66666666666667 0.75000000000000 158.925 3 Cl 0.69777531800960 0.60969181754803 0.75000000000000 35.453 4 Cl 0.60969181754803 0.91191649953843 0.25000000000000 35.453 5 Cl 0.39030818245197 0.08808350046157 0.75000000000000 35.453 6 Cl 0.91191649953843 0.30222468199040 0.75000000000000 35.453 7 Cl 0.30222468199040 0.39030818245197 0.25000000000000 35.453 8 Cl 0.08808350046157 0.69777531800960 0.25000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.593563780236011 0.000000000000000 0.000000000000000 b -7.296781890118006 12.638396965432849 0.000000000000000 c 0.000000000000000 0.000000000000000 15.993947080000000 Atomic positions (fractional): 1 Tb 0.33333333333333 0.16666666666667 0.06250000000000 158.925 > 1 2 Tb 0.83333333333333 0.16666666666667 0.06250000000000 158.925 > 1 3 Tb 0.33333333333333 0.66666666666667 0.06250000000000 158.925 > 1 4 Tb 0.83333333333333 0.66666666666667 0.06250000000000 158.925 > 1 5 Tb 0.33333333333333 0.16666666666667 0.31250000000000 158.925 > 1 6 Tb 0.83333333333333 0.16666666666667 0.31250000000000 158.925 > 1 7 Tb 0.33333333333333 0.66666666666667 0.31250000000000 158.925 > 1 8 Tb 0.83333333333333 0.66666666666667 0.31250000000000 158.925 > 1 9 Tb 0.33333333333333 0.16666666666667 0.56250000000000 158.925 > 1 10 Tb 0.83333333333333 0.16666666666667 0.56250000000000 158.925 > 1 11 Tb 0.33333333333333 0.66666666666667 0.56250000000000 158.925 > 1 12 Tb 0.83333333333333 0.66666666666667 0.56250000000000 158.925 > 1 13 Tb 0.33333333333333 0.16666666666667 0.81250000000000 158.925 > 1 14 Tb 0.83333333333333 0.16666666666667 0.81250000000000 158.925 > 1 15 Tb 0.33333333333333 0.66666666666667 0.81250000000000 158.925 > 1 16 Tb 0.83333333333333 0.66666666666667 0.81250000000000 158.925 > 1 17 Tb 0.16666666666667 0.33333333333333 0.18750000000000 158.925 > 17 18 Tb 0.66666666666667 0.33333333333333 0.18750000000000 158.925 > 17 19 Tb 0.16666666666667 0.83333333333333 0.18750000000000 158.925 > 17 20 Tb 0.66666666666667 0.83333333333333 0.18750000000000 158.925 > 17 21 Tb 0.16666666666667 0.33333333333333 0.43750000000000 158.925 > 17 22 Tb 0.66666666666667 0.33333333333333 0.43750000000000 158.925 > 17 23 Tb 0.16666666666667 0.83333333333333 0.43750000000000 158.925 > 17 24 Tb 0.66666666666667 0.83333333333333 0.43750000000000 158.925 > 17 25 Tb 0.16666666666667 0.33333333333333 0.68750000000000 158.925 > 17 26 Tb 0.66666666666667 0.33333333333333 0.68750000000000 158.925 > 17 27 Tb 0.16666666666667 0.83333333333333 0.68750000000000 158.925 > 17 28 Tb 0.66666666666667 0.83333333333333 0.68750000000000 158.925 > 17 29 Tb 0.16666666666667 0.33333333333333 0.93750000000000 158.925 > 17 30 Tb 0.66666666666667 0.33333333333333 0.93750000000000 158.925 > 17 31 Tb 0.16666666666667 0.83333333333333 0.93750000000000 158.925 > 17 32 Tb 0.66666666666667 0.83333333333333 0.93750000000000 158.925 > 17 33 Cl 0.34888765900480 0.30484590877401 0.18750000000000 35.453 > 33 34 Cl 0.84888765900480 0.30484590877401 0.18750000000000 35.453 > 33 35 Cl 0.34888765900480 0.80484590877401 0.18750000000000 35.453 > 33 36 Cl 0.84888765900480 0.80484590877401 0.18750000000000 35.453 > 33 37 Cl 0.34888765900480 0.30484590877401 0.43750000000000 35.453 > 33 38 Cl 0.84888765900480 0.30484590877401 0.43750000000000 35.453 > 33 39 Cl 0.34888765900480 0.80484590877401 0.43750000000000 35.453 > 33 40 Cl 0.84888765900480 0.80484590877401 0.43750000000000 35.453 > 33 41 Cl 0.34888765900480 0.30484590877401 0.68750000000000 35.453 > 33 42 Cl 0.84888765900480 0.30484590877401 0.68750000000000 35.453 > 33 43 Cl 0.34888765900480 0.80484590877401 0.68750000000000 35.453 > 33 44 Cl 0.84888765900480 0.80484590877401 0.68750000000000 35.453 > 33 45 Cl 0.34888765900480 0.30484590877401 0.93750000000000 35.453 > 33 46 Cl 0.84888765900480 0.30484590877401 0.93750000000000 35.453 > 33 47 Cl 0.34888765900480 0.80484590877401 0.93750000000000 35.453 > 33 48 Cl 0.84888765900480 0.80484590877401 0.93750000000000 35.453 > 33 49 Cl 0.30484590877401 0.45595824976921 0.06250000000000 35.453 > 49 50 Cl 0.80484590877401 0.45595824976921 0.06250000000000 35.453 > 49 51 Cl 0.30484590877401 0.95595824976921 0.06250000000000 35.453 > 49 52 Cl 0.80484590877401 0.95595824976921 0.06250000000000 35.453 > 49 53 Cl 0.30484590877401 0.45595824976921 0.31250000000000 35.453 > 49 54 Cl 0.80484590877401 0.45595824976921 0.31250000000000 35.453 > 49 55 Cl 0.30484590877401 0.95595824976921 0.31250000000000 35.453 > 49 56 Cl 0.80484590877401 0.95595824976921 0.31250000000000 35.453 > 49 57 Cl 0.30484590877401 0.45595824976921 0.56250000000000 35.453 > 49 58 Cl 0.80484590877401 0.45595824976921 0.56250000000000 35.453 > 49 59 Cl 0.30484590877401 0.95595824976921 0.56250000000000 35.453 > 49 60 Cl 0.80484590877401 0.95595824976921 0.56250000000000 35.453 > 49 61 Cl 0.30484590877401 0.45595824976921 0.81250000000000 35.453 > 49 62 Cl 0.80484590877401 0.45595824976921 0.81250000000000 35.453 > 49 63 Cl 0.30484590877401 0.95595824976921 0.81250000000000 35.453 > 49 64 Cl 0.80484590877401 0.95595824976921 0.81250000000000 35.453 > 49 65 Cl 0.19515409122599 0.04404175023079 0.18750000000000 35.453 > 65 66 Cl 0.69515409122599 0.04404175023079 0.18750000000000 35.453 > 65 67 Cl 0.19515409122599 0.54404175023079 0.18750000000000 35.453 > 65 68 Cl 0.69515409122599 0.54404175023079 0.18750000000000 35.453 > 65 69 Cl 0.19515409122599 0.04404175023079 0.43750000000000 35.453 > 65 70 Cl 0.69515409122599 0.04404175023079 0.43750000000000 35.453 > 65 71 Cl 0.19515409122599 0.54404175023079 0.43750000000000 35.453 > 65 72 Cl 0.69515409122599 0.54404175023079 0.43750000000000 35.453 > 65 73 Cl 0.19515409122599 0.04404175023079 0.68750000000000 35.453 > 65 74 Cl 0.69515409122599 0.04404175023079 0.68750000000000 35.453 > 65 75 Cl 0.19515409122599 0.54404175023079 0.68750000000000 35.453 > 65 76 Cl 0.69515409122599 0.54404175023079 0.68750000000000 35.453 > 65 77 Cl 0.19515409122599 0.04404175023079 0.93750000000000 35.453 > 65 78 Cl 0.69515409122599 0.04404175023079 0.93750000000000 35.453 > 65 79 Cl 0.19515409122599 0.54404175023079 0.93750000000000 35.453 > 65 80 Cl 0.69515409122599 0.54404175023079 0.93750000000000 35.453 > 65 81 Cl 0.45595824976921 0.15111234099520 0.18750000000000 35.453 > 81 82 Cl 0.95595824976921 0.15111234099520 0.18750000000000 35.453 > 81 83 Cl 0.45595824976921 0.65111234099520 0.18750000000000 35.453 > 81 84 Cl 0.95595824976921 0.65111234099520 0.18750000000000 35.453 > 81 85 Cl 0.45595824976921 0.15111234099520 0.43750000000000 35.453 > 81 86 Cl 0.95595824976921 0.15111234099520 0.43750000000000 35.453 > 81 87 Cl 0.45595824976921 0.65111234099520 0.43750000000000 35.453 > 81 88 Cl 0.95595824976921 0.65111234099520 0.43750000000000 35.453 > 81 89 Cl 0.45595824976921 0.15111234099520 0.68750000000000 35.453 > 81 90 Cl 0.95595824976921 0.15111234099520 0.68750000000000 35.453 > 81 91 Cl 0.45595824976921 0.65111234099520 0.68750000000000 35.453 > 81 92 Cl 0.95595824976921 0.65111234099520 0.68750000000000 35.453 > 81 93 Cl 0.45595824976921 0.15111234099520 0.93750000000000 35.453 > 81 94 Cl 0.95595824976921 0.15111234099520 0.93750000000000 35.453 > 81 95 Cl 0.45595824976921 0.65111234099520 0.93750000000000 35.453 > 81 96 Cl 0.95595824976921 0.65111234099520 0.93750000000000 35.453 > 81 97 Cl 0.15111234099520 0.19515409122599 0.06250000000000 35.453 > 97 98 Cl 0.65111234099520 0.19515409122599 0.06250000000000 35.453 > 97 99 Cl 0.15111234099520 0.69515409122599 0.06250000000000 35.453 > 97 100 Cl 0.65111234099520 0.69515409122599 0.06250000000000 35.453 > 97 101 Cl 0.15111234099520 0.19515409122599 0.31250000000000 35.453 > 97 102 Cl 0.65111234099520 0.19515409122599 0.31250000000000 35.453 > 97 103 Cl 0.15111234099520 0.69515409122599 0.31250000000000 35.453 > 97 104 Cl 0.65111234099520 0.69515409122599 0.31250000000000 35.453 > 97 105 Cl 0.15111234099520 0.19515409122599 0.56250000000000 35.453 > 97 106 Cl 0.65111234099520 0.19515409122599 0.56250000000000 35.453 > 97 107 Cl 0.15111234099520 0.69515409122599 0.56250000000000 35.453 > 97 108 Cl 0.65111234099520 0.69515409122599 0.56250000000000 35.453 > 97 109 Cl 0.15111234099520 0.19515409122599 0.81250000000000 35.453 > 97 110 Cl 0.65111234099520 0.19515409122599 0.81250000000000 35.453 > 97 111 Cl 0.15111234099520 0.69515409122599 0.81250000000000 35.453 > 97 112 Cl 0.65111234099520 0.69515409122599 0.81250000000000 35.453 > 97 113 Cl 0.04404175023079 0.34888765900480 0.06250000000000 35.453 > 113 114 Cl 0.54404175023079 0.34888765900480 0.06250000000000 35.453 > 113 115 Cl 0.04404175023079 0.84888765900480 0.06250000000000 35.453 > 113 116 Cl 0.54404175023079 0.84888765900480 0.06250000000000 35.453 > 113 117 Cl 0.04404175023079 0.34888765900480 0.31250000000000 35.453 > 113 118 Cl 0.54404175023079 0.34888765900480 0.31250000000000 35.453 > 113 119 Cl 0.04404175023079 0.84888765900480 0.31250000000000 35.453 > 113 120 Cl 0.54404175023079 0.84888765900480 0.31250000000000 35.453 > 113 121 Cl 0.04404175023079 0.34888765900480 0.56250000000000 35.453 > 113 122 Cl 0.54404175023079 0.34888765900480 0.56250000000000 35.453 > 113 123 Cl 0.04404175023079 0.84888765900480 0.56250000000000 35.453 > 113 124 Cl 0.54404175023079 0.84888765900480 0.56250000000000 35.453 > 113 125 Cl 0.04404175023079 0.34888765900480 0.81250000000000 35.453 > 113 126 Cl 0.54404175023079 0.34888765900480 0.81250000000000 35.453 > 113 127 Cl 0.04404175023079 0.84888765900480 0.81250000000000 35.453 > 113 128 Cl 0.54404175023079 0.84888765900480 0.81250000000000 35.453 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9054430 0.0000018 0.0000000 -0.0000018 3.9054430 0.0000000 0.0000000 0.0000000 4.2669133 -------------------------- Born effective charges -------------------------- 1 Tb 3.4574981 -0.0550790 0.0000000 0.0550790 3.4574981 0.0000000 0.0000000 0.0000000 4.3000103 2 Tb 3.4574981 -0.0550790 0.0000000 0.0550790 3.4574981 0.0000000 0.0000000 0.0000000 4.3000103 3 Cl -1.3867454 0.4671133 0.0000000 0.4303940 -0.9182534 0.0000000 0.0000000 0.0000000 -1.4333368 4 Cl -0.6467443 -0.0031542 0.0000000 -0.0398735 -1.6582545 0.0000000 0.0000000 0.0000000 -1.4333368 5 Cl -0.6467443 -0.0031542 0.0000000 -0.0398735 -1.6582545 0.0000000 0.0000000 0.0000000 -1.4333368 6 Cl -1.4240085 -0.4088802 0.0000000 -0.4455995 -0.8809903 0.0000000 0.0000000 0.0000000 -1.4333368 7 Cl -1.3867454 0.4671133 0.0000000 0.4303940 -0.9182534 0.0000000 0.0000000 0.0000000 -1.4333368 8 Cl -1.4240085 -0.4088802 0.0000000 -0.4455995 -0.8809903 0.0000000 0.0000000 0.0000000 -1.4333368 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000023 (xxx) 0.00000023 (xxx) 0.00000023 (xxx) 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 ... [ 8 8 13 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.73, Number of G-points: 281, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 4.604 ( 0.000 0.000 0.000) 0.000 4.604 ( 0.000 0.000 0.000) 0.000 4.872 ( 0.000 0.000 0.000) 0.000 5.315 ( 0.000 0.000 0.000) 0.000 5.315 ( 0.000 0.000 0.000) 0.000 5.548 ( 0.000 0.000 0.000) 0.000 5.865 ( 0.000 0.000 0.000) 0.000 5.865 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 6.399 ( 0.000 0.000 0.000) 0.000 6.399 ( 0.000 0.000 0.000) 0.000 6.817 ( 0.000 0.000 0.000) 0.000 6.817 ( 0.000 0.000 0.000) 0.000 6.910 ( 0.000 0.000 0.000) 0.000 7.064 ( 0.000 0.000 0.000) 0.000 8.084 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 15.777 9.910 0.000) 18.631 0.545 ( 23.326 13.467 0.000) 26.935 0.705 ( 30.236 16.996 0.000) 34.685 2.531 ( -2.261 -1.306 0.000) 2.611 2.699 ( -7.113 -3.909 0.000) 8.117 2.786 ( -0.183 -0.313 0.000) 0.363 3.827 ( 4.444 2.572 0.000) 5.134 4.582 ( -1.914 -0.816 0.000) 2.080 4.864 ( -0.695 -0.402 0.000) 0.803 5.250 ( -5.179 -2.972 0.000) 5.971 5.271 ( -3.284 -1.914 0.000) 3.801 5.361 ( -13.637 -8.237 0.000) 15.932 5.750 ( -1.181 -4.488 0.000) 4.641 5.859 ( -2.121 3.714 0.000) 4.277 6.088 ( 9.833 4.817 0.000) 10.949 6.133 ( 3.123 1.806 0.000) 3.608 6.162 ( 5.615 3.239 0.000) 6.482 6.392 ( -0.134 -0.661 0.000) 0.674 6.784 ( -3.597 0.115 0.000) 3.599 6.861 ( 3.447 0.252 0.000) 3.456 6.902 ( -0.082 -0.100 0.000) 0.129 7.041 ( -2.066 -1.193 0.000) 2.385 7.359 ( 3.928 2.249 0.000) 4.527 8.076 ( -0.773 -0.428 0.000) 0.884 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 238 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 12.451 9.745 0.000) 15.811 1.053 ( 20.854 12.039 0.000) 24.080 1.351 ( 26.883 13.505 0.000) 30.084 2.450 ( -4.822 -2.783 0.000) 5.567 2.517 ( -8.591 -3.503 0.000) 9.278 2.770 ( -0.778 -1.669 0.000) 1.842 3.943 ( 5.296 3.128 0.000) 6.151 4.534 ( -2.886 0.071 0.000) 2.887 4.843 ( -0.981 -0.584 0.000) 1.141 5.010 ( -15.112 -10.527 0.000) 18.417 5.107 ( -6.765 -3.824 0.000) 7.771 5.192 ( -3.205 -1.917 0.000) 3.734 5.682 ( -1.115 -5.080 0.000) 5.201 5.875 ( -1.291 4.674 0.000) 4.849 6.212 ( 3.444 1.999 0.000) 3.982 6.267 ( 5.718 3.247 0.000) 6.576 6.322 ( 7.876 4.538 0.000) 9.090 6.393 ( 1.757 -1.203 0.000) 2.129 6.716 ( -4.135 0.746 0.000) 4.202 6.847 ( -2.353 -1.605 0.000) 2.848 6.968 ( 4.453 1.262 0.000) 4.628 6.971 ( -3.987 -2.302 0.000) 4.604 7.482 ( 6.688 3.621 0.000) 7.605 8.043 ( -2.305 -1.217 0.000) 2.607 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 6.190 6.524 0.000) 8.994 1.476 ( 15.503 8.948 0.000) 17.900 1.867 ( 20.622 6.801 0.000) 21.715 2.314 ( -6.707 -3.870 0.000) 7.744 2.366 ( -7.491 1.111 0.000) 7.573 2.722 ( -1.635 -3.597 0.000) 3.951 4.064 ( 5.187 3.040 0.000) 6.012 4.490 ( -3.797 2.452 0.000) 4.520 4.674 ( -10.521 -10.478 0.000) 14.849 4.828 ( -0.096 -0.126 0.000) 0.159 4.966 ( -5.258 -2.904 0.000) 6.007 5.135 ( -1.611 -0.996 0.000) 1.894 5.625 ( -0.697 -2.848 0.000) 2.932 5.894 ( -0.681 2.202 0.000) 2.305 6.277 ( 2.036 1.185 0.000) 2.356 6.328 ( 0.289 0.140 0.000) 0.321 6.446 ( 3.806 0.834 0.000) 3.896 6.504 ( 7.687 4.430 0.000) 8.872 6.676 ( -1.392 0.888 0.000) 1.651 6.780 ( -3.296 -1.491 0.000) 3.617 6.862 ( -5.391 -3.111 0.000) 6.224 7.041 ( 2.568 0.830 0.000) 2.699 7.643 ( 7.216 3.701 0.000) 8.110 7.970 ( -4.188 -2.157 0.000) 4.711 ======================= Grid point 4 (5/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 4.147 ( 0.000 0.000 0.000) 0.000 4.444 ( 0.000 -0.000 0.000) 0.000 4.527 ( 0.000 0.000 0.000) 0.000 4.836 ( -0.000 -0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 5.117 ( 0.000 0.000 0.000) 0.000 5.605 ( 0.000 0.000 0.000) 0.000 5.898 ( 0.000 -0.000 0.000) 0.000 6.301 ( 0.000 0.000 0.000) 0.000 6.325 ( 0.000 0.000 0.000) 0.000 6.491 ( 0.000 0.000 0.000) 0.000 6.628 ( 0.000 0.000 0.000) 0.000 6.676 ( -0.000 0.000 0.000) 0.000 6.732 ( 0.000 0.000 0.000) 0.000 6.764 ( 0.000 -0.000 0.000) 0.000 7.067 ( 0.000 -0.000 0.000) 0.000 7.755 ( 0.000 0.000 0.000) 0.000 7.893 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/84) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 11.781 16.580 0.000) 20.339 0.923 ( 12.585 21.799 0.000) 25.171 1.167 ( 13.568 26.312 0.000) 29.605 2.478 ( -2.376 -4.116 0.000) 4.753 2.571 ( -3.970 -8.545 0.000) 9.423 2.772 ( -1.326 -0.757 0.000) 1.527 3.911 ( 3.122 5.327 0.000) 6.175 4.546 ( -0.457 -2.880 0.000) 2.916 4.849 ( -0.586 -0.999 0.000) 1.158 5.126 ( -9.343 -13.852 0.000) 16.708 5.166 ( -2.989 -5.415 0.000) 6.185 5.193 ( -2.997 -4.966 0.000) 5.801 5.643 ( -5.956 -5.587 0.000) 8.166 5.919 ( 5.588 2.791 0.000) 6.247 6.203 ( 2.642 4.555 0.000) 5.266 6.231 ( 3.638 6.877 0.000) 7.780 6.264 ( 3.908 6.788 0.000) 7.832 6.387 ( -1.369 1.162 0.000) 1.795 6.686 ( -1.206 -6.311 0.000) 6.425 6.865 ( -1.265 -1.999 0.000) 2.366 6.994 ( -2.019 -3.497 0.000) 4.038 6.999 ( 3.421 7.503 0.000) 8.247 7.424 ( 2.501 4.612 0.000) 5.246 8.055 ( -1.017 -1.898 0.000) 2.153 ======================= Grid point 11 (7/84) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 7.026 18.644 0.000) 19.923 1.346 ( 13.685 16.396 0.000) 21.356 1.610 ( 15.292 11.568 0.000) 19.174 2.366 ( -4.869 -5.739 0.000) 7.526 2.438 ( -2.813 -5.399 0.000) 6.088 2.725 ( -2.448 -1.499 0.000) 2.871 4.025 ( 4.114 5.075 0.000) 6.534 4.520 ( 0.516 -2.097 0.000) 2.159 4.803 ( -13.868 -9.383 0.000) 16.744 4.831 ( -0.444 -0.485 0.000) 0.658 5.040 ( -6.195 -2.750 0.000) 6.778 5.114 ( -0.046 -5.464 0.000) 5.464 5.523 ( 0.135 -8.350 0.000) 8.351 6.008 ( -1.064 6.743 0.000) 6.827 6.286 ( 1.183 4.993 0.000) 5.131 6.315 ( 1.306 0.731 0.000) 1.496 6.404 ( 1.724 2.926 0.000) 3.396 6.419 ( 6.840 5.088 0.000) 8.525 6.623 ( 1.472 -7.104 0.000) 7.255 6.812 ( -2.239 -2.289 0.000) 3.202 6.904 ( -3.801 -4.397 0.000) 5.812 7.112 ( -0.739 10.050 0.000) 10.077 7.541 ( 6.742 2.673 0.000) 7.253 7.998 ( -2.588 -3.588 0.000) 4.424 ======================= Grid point 12 (8/84) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -6.135 16.990 0.000) 18.063 1.674 ( 6.970 10.477 0.000) 12.584 1.930 ( 15.807 1.048 0.000) 15.842 2.216 ( -4.160 -5.935 0.000) 7.248 2.328 ( -4.436 -8.599 0.000) 9.676 2.695 ( -0.899 2.821 0.000) 2.961 4.148 ( 3.297 5.738 0.000) 6.617 4.489 ( -7.275 -7.208 0.000) 10.242 4.541 ( -1.672 1.169 0.000) 2.040 4.834 ( 0.599 0.941 0.000) 1.115 4.926 ( -4.095 -1.221 0.000) 4.273 5.080 ( 1.529 -4.223 0.000) 4.491 5.478 ( 4.184 -8.568 0.000) 9.535 6.027 ( -4.959 8.542 0.000) 9.877 6.322 ( 0.096 -0.426 0.000) 0.437 6.334 ( -1.009 4.252 0.000) 4.370 6.467 ( 2.384 0.600 0.000) 2.459 6.580 ( 6.248 3.141 0.000) 6.993 6.595 ( 3.048 -6.540 0.000) 7.216 6.755 ( -1.982 -1.114 0.000) 2.273 6.785 ( -4.162 -4.430 0.000) 6.078 7.169 ( -3.938 9.730 0.000) 10.497 7.689 ( 7.187 1.319 0.000) 7.307 7.899 ( -3.199 -5.035 0.000) 5.965 ======================= Grid point 13 (9/84) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -13.925 10.880 0.000) 17.671 1.675 ( -12.557 -0.796 0.000) 12.583 2.073 ( -11.814 -11.603 0.000) 16.558 2.189 ( 11.963 0.143 0.000) 11.964 2.216 ( 7.218 0.633 0.000) 7.246 2.729 ( 0.531 2.804 0.000) 2.854 4.153 ( -7.095 0.249 0.000) 7.100 4.403 ( 3.548 -0.103 0.000) 3.550 4.619 ( 6.393 4.524 0.000) 7.832 4.836 ( -1.109 -0.013 0.000) 1.109 4.923 ( 3.045 2.807 0.000) 4.141 5.081 ( 2.949 -3.340 0.000) 4.455 5.490 ( 6.531 -7.802 0.000) 10.175 6.015 ( -6.235 8.309 0.000) 10.388 6.323 ( 0.414 -0.234 0.000) 0.476 6.334 ( -3.186 2.992 0.000) 4.371 6.479 ( -0.459 -0.618 0.000) 0.770 6.580 ( -5.839 -3.834 0.000) 6.985 6.583 ( 2.738 -7.059 0.000) 7.571 6.748 ( 1.632 1.118 0.000) 1.979 6.785 ( 5.918 1.389 0.000) 6.079 7.171 ( -6.135 8.136 0.000) 10.190 7.698 ( -4.553 -5.224 0.000) 6.930 7.893 ( 5.948 0.123 0.000) 5.949 ======================= Grid point 14 (10/84) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -18.360 5.388 0.000) 19.134 1.346 ( -21.043 -3.655 0.000) 21.358 1.671 ( -21.145 -10.528 0.000) 23.621 2.366 ( 7.406 1.349 0.000) 7.528 2.388 ( 9.217 3.117 0.000) 9.730 2.756 ( 1.428 -0.546 0.000) 1.529 4.024 ( -6.523 -0.965 0.000) 6.594 4.478 ( 3.478 1.434 0.000) 3.762 4.831 ( 0.596 0.096 0.000) 0.604 4.844 ( 13.377 4.556 0.000) 14.132 5.037 ( 5.583 3.961 0.000) 6.845 5.116 ( 4.696 -2.620 0.000) 5.377 5.546 ( 8.087 -6.106 0.000) 10.133 5.976 ( -6.666 6.209 0.000) 9.109 6.286 ( -4.914 1.478 0.000) 5.131 6.314 ( -1.641 -0.709 0.000) 1.788 6.419 ( -7.828 -3.384 0.000) 8.528 6.442 ( -3.252 -1.003 0.000) 3.403 6.586 ( 5.384 -3.509 0.000) 6.426 6.809 ( 3.382 1.001 0.000) 3.527 6.904 ( 5.709 1.094 0.000) 5.813 7.118 ( -7.866 5.099 0.000) 9.374 7.547 ( -5.954 -4.826 0.000) 7.664 7.995 ( 4.532 0.628 0.000) 4.575 ======================= Grid point 19 (11/84) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 238 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 14.133 15.451 0.000) 20.939 1.665 ( 8.675 15.031 0.000) 17.355 1.811 ( -3.029 10.012 0.000) 10.460 2.224 ( -4.892 -8.478 0.000) 9.788 2.260 ( -1.776 -12.816 0.000) 12.939 2.742 ( -0.371 2.356 0.000) 2.386 4.150 ( 4.223 7.875 0.000) 8.936 4.456 ( 2.354 -4.079 0.000) 4.709 4.631 ( -9.074 -8.396 0.000) 12.363 4.835 ( 0.547 1.102 0.000) 1.230 4.998 ( 1.579 -5.742 0.000) 5.955 5.001 ( -5.536 -1.262 0.000) 5.678 5.395 ( -2.983 -4.239 0.000) 5.183 6.127 ( 3.672 5.076 0.000) 6.265 6.318 ( -0.317 -0.370 0.000) 0.487 6.381 ( 2.203 3.794 0.000) 4.388 6.462 ( -1.558 2.096 0.000) 2.612 6.502 ( 0.141 -4.356 0.000) 4.358 6.525 ( 3.349 5.823 0.000) 6.718 6.764 ( -0.917 -2.146 0.000) 2.333 6.801 ( -3.401 -5.894 0.000) 6.805 7.285 ( 3.794 6.415 0.000) 7.453 7.611 ( 2.174 4.900 0.000) 5.361 7.898 ( -3.345 -6.342 0.000) 7.170 ======================= Grid point 20 (12/84) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( -13.424 17.533 0.000) 22.082 1.868 ( -4.746 8.224 0.000) 9.495 1.960 ( 15.975 2.739 0.000) 16.208 2.045 ( -4.576 -17.778 0.000) 18.357 2.087 ( 3.732 -6.469 0.000) 7.468 2.768 ( -0.910 2.454 0.000) 2.618 4.291 ( -2.342 7.616 0.000) 7.968 4.392 ( -4.581 -1.931 0.000) 4.972 4.505 ( 6.557 -5.142 0.000) 8.333 4.863 ( -0.688 1.394 0.000) 1.554 4.921 ( -0.910 1.196 0.000) 1.502 4.988 ( 2.717 -4.526 0.000) 5.279 5.353 ( 2.077 -3.372 0.000) 3.960 6.188 ( -4.115 6.882 0.000) 8.018 6.305 ( 1.104 -1.876 0.000) 2.177 6.419 ( -1.903 3.289 0.000) 3.800 6.463 ( 0.765 -0.640 0.000) 0.997 6.480 ( 1.900 -3.890 0.000) 4.329 6.623 ( -0.610 1.071 0.000) 1.232 6.703 ( 1.766 -3.068 0.000) 3.540 6.743 ( -0.073 -0.128 0.000) 0.147 7.349 ( -3.897 6.618 0.000) 7.681 7.704 ( 0.597 0.063 0.000) 0.600 7.790 ( 2.114 -4.515 0.000) 4.985 ======================= Grid point 73 (13/84) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 0.000 0.000 27.012) 27.012 0.530 ( 0.000 0.000 27.012) 27.012 0.800 ( 0.000 -0.000 41.033) 41.033 2.622 ( 0.000 0.000 6.626) 6.626 2.778 ( 0.000 0.000 -1.047) 1.047 2.778 ( -0.000 -0.000 -1.047) 1.047 3.842 ( -0.000 0.000 7.463) 7.463 4.555 ( -0.000 0.000 -4.858) 4.858 4.555 ( 0.000 0.000 -4.858) 4.858 5.208 ( -0.000 0.000 -9.754) 9.754 5.208 ( -0.000 0.000 -9.754) 9.754 5.536 ( 0.000 0.000 -1.288) 1.288 5.916 ( -0.000 0.000 3.854) 3.854 5.916 ( -0.000 0.000 3.854) 3.854 5.972 ( 0.000 0.000 -9.685) 9.685 5.972 ( 0.000 -0.000 -9.685) 9.685 6.523 ( 0.000 0.000 9.960) 9.960 6.523 ( 0.000 0.000 9.960) 9.960 6.824 ( -0.000 0.000 0.891) 0.891 6.824 ( 0.000 0.000 0.891) 0.891 6.862 ( 0.000 0.000 -4.786) 4.786 7.013 ( -0.000 -0.000 -5.209) 5.209 7.521 ( 0.000 -0.000 1.182) 1.182 8.076 ( 0.000 0.000 -0.869) 0.869 ======================= Grid point 74 (14/84) ======================= q-point: ( 0.12 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 9.779 5.280 13.476) 17.467 0.647 ( 8.942 5.609 21.813) 24.233 1.203 ( 22.875 13.092 31.982) 41.443 2.554 ( -5.570 -3.178 2.307) 6.815 2.742 ( -3.019 -1.690 3.060) 4.619 2.784 ( 0.292 0.080 0.870) 0.921 3.880 ( 3.005 1.739 5.540) 6.538 4.534 ( -1.696 -0.724 -4.617) 4.972 4.661 ( 5.641 3.013 -10.928) 12.662 5.147 ( -6.854 -2.488 -9.204) 11.742 5.158 ( -3.588 -3.667 -8.686) 10.088 5.391 ( -9.211 -5.275 -0.647) 10.634 5.887 ( -0.836 -3.143 3.548) 4.813 5.901 ( -3.197 1.530 3.033) 4.665 5.946 ( 0.687 0.389 -2.585) 2.703 6.023 ( 3.804 1.526 -7.812) 8.822 6.420 ( -3.323 -1.405 8.543) 9.273 6.521 ( 0.637 -1.092 7.648) 7.752 6.792 ( -6.458 3.964 -1.648) 7.755 6.860 ( 5.863 -5.604 0.016) 8.110 6.951 ( 3.167 3.420 3.443) 5.795 7.041 ( 1.841 1.844 0.104) 2.608 7.386 ( -3.677 -2.224 3.549) 5.573 8.065 ( -1.037 -0.590 -1.162) 1.665 ======================= Grid point 75 (15/84) ======================= q-point: ( 0.25 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 16.967 7.571 4.559) 19.131 0.901 ( 15.344 11.948 5.145) 20.117 1.705 ( 20.556 10.929 25.547) 34.564 2.392 ( -8.274 -4.281 -1.423) 9.424 2.653 ( -4.711 -2.193 7.334) 8.989 2.780 ( -0.479 -1.058 2.726) 2.963 3.965 ( 4.214 2.476 2.407) 5.448 4.495 ( -2.313 0.152 -3.818) 4.467 4.734 ( 1.305 -0.764 -9.466) 9.586 4.934 ( -10.821 -5.589 -5.521) 13.373 5.037 ( -5.148 -4.366 -6.771) 9.561 5.218 ( -6.105 -3.112 1.037) 6.931 5.783 ( -5.047 -3.347 7.844) 9.910 5.903 ( 0.408 2.485 -2.129) 3.298 6.025 ( 4.211 2.207 -5.670) 7.399 6.119 ( 5.543 1.556 -7.588) 9.525 6.386 ( -1.601 0.680 -0.548) 1.824 6.525 ( 2.311 -3.684 1.740) 4.684 6.721 ( -6.540 5.438 -1.194) 8.589 6.885 ( 3.307 -5.126 -0.657) 6.136 6.969 ( -1.454 -1.569 13.681) 13.847 7.102 ( 1.854 4.074 5.832) 7.352 7.433 ( 6.368 3.007 -4.153) 8.176 8.025 ( -2.666 -1.455 -1.864) 3.563 ======================= Grid point 76 (16/84) ======================= q-point: ( 0.38 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 6.025 5.073 11.998) 14.352 1.377 ( 19.914 10.977 -5.882) 23.487 2.066 ( 8.380 2.711 12.667) 15.428 2.216 ( -4.671 -2.186 1.175) 5.289 2.564 ( -3.522 0.930 10.096) 10.733 2.737 ( -2.097 -3.409 3.474) 5.300 4.069 ( 4.836 2.760 0.642) 5.605 4.458 ( -3.635 1.817 -3.286) 5.226 4.632 ( -6.272 -8.120 -3.322) 10.785 4.799 ( -1.263 0.045 -3.163) 3.406 4.916 ( -4.131 -3.021 -5.089) 7.217 5.119 ( -2.848 -1.314 -1.159) 3.344 5.683 ( -3.120 -1.892 5.360) 6.484 5.937 ( 0.628 1.718 -0.168) 1.837 6.094 ( 2.456 0.091 -9.132) 9.457 6.225 ( 3.483 1.925 -5.152) 6.510 6.379 ( -0.200 3.054 -8.668) 9.192 6.512 ( 1.185 -5.759 -5.751) 8.224 6.685 ( -3.127 3.882 0.435) 5.004 6.882 ( 1.089 -2.574 2.379) 3.670 6.918 ( -2.310 -0.660 15.433) 15.619 7.165 ( 1.603 1.964 8.716) 9.078 7.596 ( 7.549 3.673 -4.569) 9.558 7.944 ( -4.442 -2.333 -2.552) 5.629 ======================= Grid point 77 (17/84) ======================= q-point: (-0.50 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 0.000 0.000 11.487) 11.487 1.682 ( 0.000 0.000 0.702) 0.702 1.980 ( -0.000 -0.000 -11.668) 11.668 2.266 ( 0.000 0.000 12.497) 12.497 2.567 ( 0.000 0.000 17.544) 17.544 2.672 ( -0.000 -0.000 -0.138) 0.138 4.148 ( 0.000 0.000 0.030) 0.030 4.406 ( -0.000 0.000 -3.266) 3.266 4.533 ( 0.000 0.000 0.715) 0.715 4.798 ( -0.000 -0.000 -3.638) 3.638 4.858 ( 0.000 0.000 -4.170) 4.170 5.090 ( 0.000 0.000 -2.256) 2.256 5.646 ( 0.000 0.000 4.115) 4.115 5.951 ( 0.000 0.000 1.466) 1.466 6.115 ( 0.000 -0.000 -10.194) 10.194 6.257 ( -0.000 0.000 -4.868) 4.868 6.444 ( 0.000 0.000 -3.943) 3.943 6.451 ( -0.000 -0.000 -16.525) 16.525 6.680 ( 0.000 0.000 0.854) 0.854 6.878 ( 0.000 -0.000 2.717) 2.717 6.893 ( -0.000 0.000 17.745) 17.745 7.189 ( 0.000 0.000 9.422) 9.422 7.710 ( -0.000 -0.000 -4.594) 4.594 7.864 ( 0.000 0.000 -2.651) 2.651 ======================= Grid point 83 (18/84) ======================= q-point: ( 0.12 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 10.956 20.496 -3.559) 23.512 0.846 ( 8.842 12.721 16.038) 22.299 1.570 ( 11.484 20.974 27.696) 36.590 2.441 ( -4.202 -7.807 -0.783) 8.900 2.685 ( -1.988 -4.065 6.789) 8.159 2.777 ( -0.923 -0.619 2.115) 2.389 3.940 ( 2.384 4.076 3.167) 5.686 4.505 ( -0.274 -2.274 -3.985) 4.597 4.724 ( 0.443 2.456 -10.151) 10.453 5.006 ( -4.593 -9.291 -6.964) 12.486 5.095 ( -4.013 -3.941 -8.704) 10.363 5.231 ( -4.685 -9.137 1.530) 10.382 5.766 ( -4.421 -7.743 9.180) 12.798 5.948 ( 3.194 2.854 -3.853) 5.762 5.987 ( 2.281 3.641 -4.286) 6.068 6.102 ( 1.582 5.806 -6.894) 9.151 6.408 ( 1.593 -0.840 3.206) 3.677 6.501 ( -4.499 0.661 0.855) 4.627 6.701 ( 2.386 -6.743 1.968) 7.418 6.943 ( -2.699 2.582 4.157) 5.589 6.990 ( -2.685 4.161 3.310) 5.956 7.060 ( 6.514 -0.312 5.950) 8.828 7.390 ( 1.533 3.715 -2.362) 4.662 8.038 ( -1.245 -2.252 -1.656) 3.061 ======================= Grid point 84 (19/84) ======================= q-point: ( 0.25 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 5.816 16.496 4.848) 18.151 1.189 ( 16.831 15.011 -2.434) 22.683 1.932 ( 10.818 11.068 23.217) 27.903 2.277 ( -5.834 -7.506 -2.961) 9.957 2.611 ( -1.972 -2.403 9.170) 9.683 2.733 ( -2.262 -2.928 2.829) 4.658 4.035 ( 3.634 4.691 1.180) 6.050 4.491 ( 0.802 -1.152 -2.920) 3.239 4.688 ( -6.422 -3.322 -8.141) 10.888 4.834 ( -4.574 -4.126 -1.858) 6.434 4.969 ( -5.436 -2.412 -7.076) 9.243 5.105 ( -0.795 -7.229 -0.293) 7.279 5.632 ( -1.303 -8.840 9.121) 12.769 6.021 ( 0.376 5.761 -9.617) 11.217 6.063 ( 1.011 2.918 -1.526) 3.445 6.198 ( 3.563 5.644 -7.883) 10.329 6.422 ( 0.559 -6.109 -8.909) 10.817 6.439 ( -1.708 4.005 1.116) 4.495 6.685 ( 1.833 -4.862 3.612) 6.328 6.919 ( -2.848 2.398 6.410) 7.413 6.943 ( -2.454 -0.786 8.199) 8.595 7.177 ( 2.560 4.823 5.853) 8.004 7.499 ( 6.252 3.699 -3.871) 8.231 7.974 ( -2.836 -3.826 -2.329) 5.302 ======================= Grid point 85 (20/84) ======================= q-point: ( 0.38 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( -3.693 13.062 6.450) 15.029 1.604 ( 14.444 11.245 -2.712) 18.505 2.022 ( -8.172 -6.569 -2.491) 10.777 2.206 ( 6.921 1.374 13.398) 15.143 2.562 ( -1.736 -5.848 16.118) 17.234 2.676 ( -0.683 1.174 -1.655) 2.141 4.151 ( 3.020 5.667 0.291) 6.428 4.474 ( -9.607 -4.498 -2.722) 10.952 4.514 ( 2.431 0.172 -1.028) 2.645 4.793 ( 0.157 -0.562 -4.096) 4.138 4.880 ( -2.854 -0.649 -4.765) 5.592 5.050 ( 1.268 -5.045 -2.281) 5.680 5.556 ( 2.301 -7.982 6.926) 10.816 6.062 ( -4.328 8.229 -0.620) 9.319 6.089 ( 1.372 0.375 -10.933) 11.025 6.294 ( 0.111 3.320 -5.298) 6.253 6.380 ( 2.468 -5.523 -13.059) 14.392 6.459 ( 0.372 2.473 -2.447) 3.499 6.667 ( 0.186 -2.294 0.163) 2.308 6.892 ( -1.551 -0.220 13.705) 13.794 6.913 ( -0.831 0.740 7.327) 7.411 7.234 ( -1.671 5.240 6.007) 8.145 7.650 ( 6.847 1.959 -3.922) 8.130 7.872 ( -3.244 -4.933 -2.612) 6.456 ======================= Grid point 86 (21/84) ======================= q-point: (-0.50 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -10.770 7.770 8.194) 15.605 1.628 ( -17.699 -5.206 -3.111) 18.709 2.000 ( 11.526 2.514 -5.505) 13.018 2.265 ( -4.938 -2.782 14.771) 15.821 2.485 ( 3.555 -2.851 14.943) 15.623 2.718 ( 2.109 1.573 0.062) 2.632 4.157 ( -6.804 0.449 0.267) 6.824 4.390 ( 2.624 0.509 -1.238) 2.946 4.599 ( 5.602 3.861 -1.497) 6.966 4.786 ( -0.190 -0.805 -5.312) 5.376 4.886 ( 2.508 2.537 -3.777) 5.196 5.045 ( 3.421 -4.089 -2.795) 6.019 5.554 ( 5.697 -6.135 5.813) 10.192 6.049 ( -5.822 7.174 0.960) 9.288 6.104 ( -0.238 -0.706 -11.922) 11.945 6.288 ( -1.249 0.928 -6.884) 7.057 6.352 ( -1.655 -2.200 -9.326) 9.724 6.518 ( 4.615 -1.028 -2.688) 5.439 6.638 ( -2.463 -0.520 -2.649) 3.654 6.882 ( 1.468 -0.313 16.001) 16.071 6.926 ( 0.477 2.216 6.989) 7.348 7.225 ( -4.446 3.572 5.036) 7.608 7.661 ( -4.757 -4.425 -3.645) 7.449 7.866 ( 5.903 0.208 -2.593) 6.451 ======================= Grid point 87 (22/84) ======================= q-point: (-0.38 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -15.096 3.394 9.757) 18.292 1.201 ( -23.308 -6.343 -6.006) 24.891 1.961 ( -16.414 -5.604 21.746) 27.816 2.264 ( 9.699 2.088 -2.305) 10.186 2.584 ( 5.492 2.213 10.200) 11.794 2.758 ( 2.188 -0.956 1.727) 2.947 4.035 ( -5.980 -0.795 1.228) 6.157 4.453 ( 2.568 1.386 -2.515) 3.852 4.737 ( 2.961 0.166 -7.172) 7.761 4.821 ( 6.684 3.075 -4.024) 8.386 4.989 ( 5.145 3.609 -5.620) 8.431 5.092 ( 6.857 -3.281 -0.775) 7.641 5.629 ( 8.364 -3.302 7.018) 11.406 6.005 ( -6.184 5.011 -1.924) 8.189 6.063 ( -2.686 -1.980 -8.694) 9.312 6.224 ( -6.557 -0.280 -4.964) 8.229 6.361 ( 2.740 1.376 -8.478) 9.016 6.551 ( 1.096 -7.205 0.036) 7.288 6.603 ( 0.625 3.815 1.809) 4.268 6.927 ( 2.249 0.700 11.640) 11.876 6.972 ( 2.280 2.561 5.985) 6.898 7.150 ( -6.995 1.001 3.176) 7.748 7.511 ( -6.512 -4.040 -3.249) 8.324 7.971 ( 4.865 0.699 -2.295) 5.424 ======================= Grid point 92 (23/84) ======================= q-point: ( 0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 15.573 10.746 3.941) 19.327 1.488 ( 1.444 18.202 -6.014) 19.224 2.083 ( -0.532 -10.705 -0.765) 10.745 2.139 ( -2.754 8.400 18.259) 20.286 2.510 ( -0.904 -8.078 15.290) 17.316 2.713 ( -1.528 0.787 -2.483) 3.020 4.156 ( 4.076 7.683 0.631) 8.720 4.444 ( 2.778 -3.429 -1.084) 4.544 4.599 ( -8.593 -6.019 -2.990) 10.909 4.783 ( 0.237 -0.599 -5.501) 5.539 4.930 ( -2.541 -2.263 -5.824) 6.746 4.980 ( -1.139 -4.169 -1.682) 4.638 5.486 ( -2.875 -5.245 8.137) 10.099 6.087 ( 0.498 2.540 -13.290) 13.540 6.157 ( 4.219 4.538 1.625) 6.406 6.295 ( 0.616 -3.256 -11.147) 11.629 6.320 ( -0.785 3.663 -8.379) 9.178 6.480 ( -2.035 -2.054 1.297) 3.169 6.648 ( 1.680 2.202 -0.183) 2.776 6.892 ( -0.119 -2.316 14.147) 14.336 6.936 ( -1.927 -1.443 8.635) 8.964 7.290 ( 3.813 5.255 0.752) 6.536 7.587 ( 2.170 5.343 -2.210) 6.176 7.872 ( -3.347 -6.334 -2.526) 7.597 ======================= Grid point 93 (24/84) ======================= q-point: ( 0.38 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -10.318 13.702 -0.796) 17.171 1.799 ( 14.792 7.542 -2.025) 16.727 1.838 ( -11.406 -11.576 -4.735) 16.927 2.257 ( 2.932 2.748 19.107) 19.525 2.389 ( 0.835 -7.990 19.058) 20.682 2.721 ( -0.236 1.406 -4.666) 4.879 4.289 ( -2.362 7.177 -0.308) 7.562 4.394 ( -4.673 -1.954 0.178) 5.069 4.490 ( 6.606 -4.140 -1.111) 7.874 4.789 ( -0.254 0.240 -7.583) 7.591 4.888 ( -0.658 1.520 -3.296) 3.689 4.951 ( 2.136 -4.180 -2.992) 5.566 5.434 ( 1.938 -3.437 7.705) 8.657 6.120 ( -0.941 2.532 -12.531) 12.819 6.192 ( -0.748 0.850 -3.679) 3.849 6.267 ( -2.581 1.580 -10.627) 11.050 6.390 ( 4.035 2.332 -3.093) 5.593 6.416 ( -0.829 -5.561 -1.555) 5.834 6.687 ( -0.997 2.426 -3.277) 4.197 6.874 ( -0.908 -0.299 15.745) 15.774 6.908 ( 1.509 -1.327 11.372) 11.548 7.348 ( -2.963 4.711 0.022) 5.565 7.678 ( 0.265 0.795 -2.449) 2.589 7.767 ( 2.007 -4.351 -2.122) 5.240 ======================= Grid point 146 (25/84) ======================= q-point: ( 0.00 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 0.000 0.000 24.605) 24.605 1.029 ( 0.000 0.000 24.605) 24.605 1.568 ( 0.000 0.000 38.425) 38.425 2.750 ( 0.000 0.000 -1.866) 1.866 2.750 ( -0.000 -0.000 -1.866) 1.866 2.798 ( 0.000 0.000 11.216) 11.216 4.046 ( 0.000 -0.000 13.296) 13.296 4.435 ( -0.000 0.000 -7.007) 7.007 4.435 ( -0.000 0.000 -7.007) 7.007 4.985 ( 0.000 0.000 -12.672) 12.672 4.985 ( 0.000 0.000 -12.672) 12.672 5.502 ( -0.000 -0.000 -2.149) 2.149 5.770 ( 0.000 -0.000 -10.969) 10.969 5.770 ( 0.000 0.000 -10.969) 10.969 5.961 ( -0.000 0.000 -0.017) 0.017 5.961 ( 0.000 0.000 -0.017) 0.017 6.726 ( 0.000 0.000 10.587) 10.587 6.726 ( 0.000 0.000 10.587) 10.587 6.738 ( 0.000 -0.000 -7.689) 7.689 6.862 ( 0.000 -0.000 3.295) 3.295 6.862 ( 0.000 -0.000 3.295) 3.295 6.874 ( 0.000 -0.000 -8.867) 8.867 7.543 ( 0.000 0.000 0.915) 0.915 8.045 ( 0.000 -0.000 -2.560) 2.560 ======================= Grid point 147 (26/84) ======================= q-point: ( 0.12 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -5.092 -3.089 25.282) 25.974 1.089 ( 4.890 2.989 22.888) 23.595 1.825 ( 17.000 9.784 32.012) 37.543 2.604 ( -8.100 -4.621 2.303) 9.606 2.737 ( -1.247 -0.808 -1.858) 2.379 2.891 ( 3.564 2.093 8.522) 9.472 4.038 ( -0.463 -0.267 10.607) 10.620 4.423 ( -0.994 -0.372 -6.446) 6.533 4.481 ( 3.529 1.782 -8.238) 9.138 4.938 ( -4.980 -1.367 -11.990) 13.055 4.962 ( -1.653 -2.496 -10.732) 11.142 5.350 ( -7.898 -4.526 -3.122) 9.624 5.778 ( 0.074 0.595 -9.957) 9.975 5.843 ( 3.142 1.309 -6.423) 7.269 5.962 ( -1.156 0.889 -0.898) 1.712 5.995 ( 3.518 0.347 0.725) 3.608 6.526 ( -10.140 -4.381 2.811) 11.398 6.630 ( -2.806 -7.620 5.032) 9.553 6.733 ( -7.497 5.814 -3.882) 10.251 6.862 ( 6.567 -5.691 0.410) 8.699 6.989 ( 5.478 9.595 1.894) 11.209 7.051 ( 8.939 2.750 1.162) 9.425 7.474 ( -4.644 -2.705 4.608) 7.079 8.028 ( -1.492 -0.858 -2.778) 3.268 ======================= Grid point 148 (27/84) ======================= q-point: ( 0.25 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 11.337 5.606 12.413) 17.721 1.235 ( 6.823 5.019 19.427) 21.193 2.202 ( 13.718 7.609 24.508) 29.098 2.410 ( -8.000 -4.393 3.245) 9.687 2.685 ( -3.042 -2.098 -1.690) 4.064 2.942 ( 0.861 0.664 11.285) 11.337 4.040 ( 1.009 0.622 5.391) 5.520 4.402 ( -1.204 0.180 -5.377) 5.513 4.558 ( 3.488 0.237 -7.913) 8.651 4.803 ( -8.088 -0.564 -8.422) 11.690 4.881 ( -2.604 -5.532 -8.239) 10.260 5.211 ( -5.288 -2.553 -1.603) 6.087 5.768 ( -1.312 0.890 -7.489) 7.655 5.897 ( -4.132 1.110 0.481) 4.306 5.950 ( 4.654 2.196 -6.592) 8.363 6.048 ( 4.533 -4.429 0.123) 6.339 6.331 ( -9.487 -0.521 -2.510) 9.827 6.520 ( -1.335 -7.756 -0.077) 7.870 6.696 ( -4.561 7.643 -1.175) 8.978 6.901 ( 4.794 -6.085 1.779) 7.949 7.162 ( 2.304 9.109 -0.176) 9.397 7.203 ( 6.636 0.174 6.239) 9.110 7.404 ( 0.506 -0.573 4.131) 4.201 7.975 ( -3.236 -1.812 -3.201) 4.899 ======================= Grid point 149 (28/84) ======================= q-point: ( 0.38 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 18.751 6.241 3.354) 20.045 1.399 ( 5.508 8.169 15.238) 18.146 2.123 ( -12.997 -7.250 0.632) 14.896 2.480 ( 3.897 0.738 14.530) 15.062 2.646 ( 2.596 2.044 3.740) 4.990 2.937 ( -1.375 -0.624 14.075) 14.155 4.089 ( 2.863 1.814 1.111) 3.567 4.379 ( -1.992 0.132 -4.203) 4.653 4.580 ( 0.579 -3.049 -1.877) 3.627 4.708 ( -3.322 2.747 -6.566) 7.854 4.784 ( -2.148 -4.977 -7.355) 9.137 5.101 ( -4.478 -1.834 -0.795) 4.904 5.769 ( -2.087 4.242 -6.540) 8.070 5.808 ( -2.131 -3.435 2.723) 4.874 6.063 ( 3.242 -5.008 -7.177) 9.333 6.101 ( 7.567 2.476 -7.920) 11.230 6.195 ( -7.722 3.439 -1.631) 8.609 6.421 ( -2.405 -6.214 -4.130) 7.839 6.709 ( -2.294 5.739 2.069) 6.518 6.909 ( 2.642 -4.786 1.061) 5.569 7.212 ( -0.867 1.671 11.277) 11.433 7.295 ( 2.411 2.652 4.604) 5.834 7.495 ( 6.621 2.228 -4.663) 8.399 7.885 ( -4.508 -2.396 -3.097) 5.971 ======================= Grid point 150 (29/84) ======================= q-point: (-0.50 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 0.000 0.000 15.830) 15.830 1.736 ( 0.000 0.000 5.062) 5.062 1.797 ( -0.000 -0.000 -6.841) 6.841 2.478 ( -0.000 -0.000 5.393) 5.393 2.730 ( 0.000 0.000 9.045) 9.045 2.906 ( -0.000 -0.000 17.108) 17.108 4.137 ( 0.000 0.000 -1.689) 1.689 4.350 ( -0.000 0.000 -2.081) 2.081 4.563 ( 0.000 0.000 2.579) 2.579 4.716 ( 0.000 -0.000 -4.146) 4.146 4.723 ( 0.000 0.000 -9.759) 9.759 5.049 ( 0.000 0.000 -1.673) 1.673 5.752 ( 0.000 -0.000 6.290) 6.290 5.795 ( 0.000 0.000 -10.113) 10.113 6.059 ( -0.000 0.000 -15.157) 15.157 6.145 ( 0.000 -0.000 5.107) 5.107 6.215 ( -0.000 0.000 -7.364) 7.364 6.339 ( 0.000 0.000 -6.561) 6.561 6.719 ( 0.000 0.000 3.425) 3.425 6.906 ( 0.000 0.000 0.450) 0.450 7.211 ( 0.000 0.000 14.456) 14.456 7.329 ( 0.000 0.000 3.800) 3.800 7.586 ( -0.000 -0.000 -7.843) 7.843 7.813 ( 0.000 0.000 -1.862) 1.862 ======================= Grid point 156 (30/84) ======================= q-point: ( 0.12 0.12 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 2.867 6.006 16.973) 18.231 1.204 ( 5.293 7.974 19.757) 21.953 2.110 ( 9.263 16.413 27.530) 33.363 2.461 ( -5.037 -9.078 2.245) 10.622 2.706 ( -1.709 -2.430 -1.958) 3.558 2.931 ( 0.802 1.151 10.682) 10.773 4.037 ( 0.359 0.589 6.817) 6.852 4.409 ( 0.182 -0.908 -5.441) 5.519 4.537 ( 0.746 3.418 -8.659) 9.339 4.843 ( -1.284 -7.864 -10.462) 13.151 4.916 ( -4.370 -1.700 -8.511) 9.717 5.228 ( -3.651 -7.047 -1.366) 8.053 5.786 ( 1.865 -0.138 -9.145) 9.335 5.868 ( -0.675 -0.283 -3.694) 3.765 5.950 ( 1.527 -1.762 0.468) 2.378 6.041 ( -1.953 5.642 -1.722) 6.214 6.416 ( -0.074 -11.429 -0.226) 11.432 6.495 ( -7.522 1.259 0.306) 7.633 6.722 ( 5.086 -6.442 0.699) 8.237 6.916 ( -6.341 8.215 -3.565) 10.973 7.072 ( 7.901 1.753 3.686) 8.893 7.196 ( 3.378 7.620 2.960) 8.845 7.410 ( -1.587 -2.000 5.849) 6.381 7.992 ( -1.599 -2.828 -3.093) 4.485 ======================= Grid point 157 (31/84) ======================= q-point: ( 0.25 0.12 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 12.213 12.093 5.307) 17.988 1.400 ( 6.191 10.366 15.103) 19.336 2.251 ( -9.236 -6.811 1.948) 11.640 2.404 ( 8.230 7.191 22.409) 24.932 2.641 ( -1.807 -2.062 -2.247) 3.545 2.931 ( -0.235 -2.125 13.454) 13.623 4.075 ( 2.064 3.231 2.976) 4.854 4.412 ( -0.040 0.644 -5.237) 5.276 4.547 ( -0.993 -1.142 -5.836) 6.029 4.754 ( -1.027 -6.333 -7.797) 10.097 4.811 ( -5.735 0.674 -6.638) 8.798 5.102 ( -2.217 -7.803 -0.149) 8.113 5.798 ( -2.037 -6.987 5.170) 8.928 5.817 ( 0.974 0.958 -7.134) 7.263 6.028 ( 4.991 5.072 -8.618) 11.176 6.041 ( -2.982 4.098 -7.113) 8.734 6.288 ( -2.813 -6.774 -0.920) 7.392 6.449 ( -3.396 3.193 -0.390) 4.678 6.715 ( 1.963 -6.757 1.009) 7.109 6.911 ( -2.741 7.063 -2.827) 8.087 7.184 ( 3.887 -1.566 8.632) 9.595 7.295 ( 2.289 2.905 5.174) 6.360 7.432 ( 3.105 4.504 -0.898) 5.543 7.917 ( -3.109 -4.056 -3.242) 6.052 ======================= Grid point 158 (32/84) ======================= q-point: ( 0.38 0.12 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 6.363 7.241 7.384) 12.143 1.637 ( 10.628 12.099 6.510) 17.370 1.968 ( -15.156 -7.886 -0.876) 17.108 2.494 ( -0.724 1.750 7.853) 8.078 2.681 ( 4.848 0.512 7.714) 9.125 2.887 ( -0.403 -4.481 16.624) 17.222 4.156 ( 1.298 5.043 -0.111) 5.209 4.385 ( -3.881 0.119 -5.325) 6.591 4.529 ( 2.541 -1.835 1.708) 3.570 4.681 ( -0.664 -5.057 -7.852) 9.363 4.763 ( -1.809 2.395 -5.734) 6.472 5.012 ( 0.281 -6.205 -1.431) 6.374 5.701 ( -0.798 -6.039 6.607) 8.986 5.856 ( 1.378 3.014 -7.311) 8.027 6.013 ( -2.704 1.336 -12.053) 12.425 6.156 ( 1.144 -1.059 -7.764) 7.919 6.231 ( 3.081 2.927 0.203) 4.254 6.407 ( -5.545 4.313 -3.327) 7.773 6.667 ( 0.720 -6.879 0.580) 6.941 6.953 ( -0.549 6.484 0.479) 6.524 7.191 ( 0.481 -2.698 12.870) 13.159 7.339 ( 0.258 1.115 3.290) 3.484 7.556 ( 4.567 3.776 -5.061) 7.793 7.818 ( -2.708 -4.267 -2.277) 5.543 ======================= Grid point 159 (33/84) ======================= q-point: (-0.50 0.12 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -6.439 -0.688 11.399) 13.110 1.597 ( -18.598 -4.259 0.809) 19.096 1.968 ( 13.628 8.510 2.029) 16.194 2.521 ( 0.456 4.019 3.492) 5.343 2.666 ( -3.595 -5.818 11.776) 13.618 2.886 ( 3.883 -1.900 15.791) 16.372 4.154 ( -5.187 1.336 -0.992) 5.447 4.362 ( 0.784 1.566 -1.401) 2.242 4.585 ( 3.220 1.289 0.178) 3.473 4.638 ( 1.200 -4.057 -9.766) 10.643 4.791 ( 1.524 3.302 -5.243) 6.381 5.000 ( 4.573 -4.171 -1.562) 6.384 5.669 ( 2.703 -3.269 4.213) 5.979 5.887 ( -3.155 3.443 -6.545) 8.040 6.024 ( 5.538 -0.816 -10.840) 12.200 6.106 ( -2.548 -2.117 -4.348) 5.466 6.275 ( -6.274 3.346 -0.629) 7.138 6.434 ( 4.041 6.686 -6.345) 10.064 6.611 ( 0.472 -6.427 0.282) 6.450 7.005 ( -1.206 6.372 3.008) 7.149 7.162 ( 0.328 -4.283 9.540) 10.463 7.324 ( -2.172 -0.316 4.816) 5.292 7.575 ( -4.429 -1.195 -4.594) 6.492 7.813 ( 5.023 0.034 -2.265) 5.510 ======================= Grid point 160 (34/84) ======================= q-point: (-0.38 0.12 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -17.390 -6.234 4.834) 19.095 1.375 ( -11.042 1.799 15.693) 19.273 2.244 ( 10.671 4.625 3.219) 12.068 2.422 ( -11.975 -4.379 21.237) 24.771 2.640 ( 3.928 0.824 -2.185) 4.569 2.928 ( 1.961 -0.722 13.242) 13.406 4.074 ( -3.725 -0.061 2.684) 4.592 4.391 ( 0.415 1.355 -3.504) 3.780 4.595 ( -0.757 -2.737 -7.402) 7.928 4.696 ( 5.628 2.679 -8.095) 10.217 4.862 ( 3.327 1.567 -6.400) 7.382 5.088 ( 8.399 -1.517 0.018) 8.535 5.730 ( 5.025 1.063 -0.124) 5.138 5.850 ( -1.772 0.238 -5.691) 5.965 6.014 ( -4.596 -2.165 -5.082) 7.186 6.136 ( 0.601 -2.799 -4.741) 5.538 6.220 ( 2.579 5.674 -1.948) 6.530 6.537 ( -0.622 -1.440 -2.815) 3.222 6.595 ( 4.722 2.580 0.206) 5.385 7.019 ( -2.823 1.754 1.862) 3.809 7.117 ( -1.278 -3.311 1.914) 4.032 7.279 ( -2.702 0.456 9.442) 9.832 7.457 ( -5.819 -1.847 -0.886) 6.169 7.915 ( 5.210 0.798 -3.257) 6.196 ======================= Grid point 165 (35/84) ======================= q-point: ( 0.25 0.25 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 7.009 14.985 1.412) 16.603 1.597 ( 7.117 8.787 9.509) 14.774 2.069 ( -5.749 -10.717 1.572) 12.263 2.548 ( -1.881 6.077 15.264) 16.537 2.607 ( 3.864 -0.954 0.880) 4.077 2.858 ( -2.824 -4.959 16.267) 17.239 4.171 ( 3.720 6.226 0.676) 7.284 4.413 ( 2.453 -1.184 -2.617) 3.777 4.521 ( -5.940 -1.173 -5.706) 8.319 4.642 ( -0.339 -4.771 -7.212) 8.653 4.820 ( -1.906 0.098 -4.951) 5.306 4.951 ( -2.192 -6.202 -0.870) 6.636 5.654 ( -0.827 -4.697 7.718) 9.073 5.878 ( -1.178 3.179 -7.853) 8.553 6.042 ( -0.670 -4.671 -11.301) 12.247 6.136 ( 5.946 3.802 -7.497) 10.296 6.241 ( -3.320 4.913 1.018) 6.017 6.501 ( -3.055 -3.260 0.854) 4.549 6.588 ( 3.078 -1.615 -4.751) 5.887 7.035 ( -2.153 4.807 1.441) 5.461 7.140 ( 2.396 -2.512 8.853) 9.510 7.328 ( 1.821 1.437 3.186) 3.942 7.546 ( 2.100 5.952 -1.231) 6.430 7.817 ( -3.055 -5.846 -2.602) 7.090 ======================= Grid point 166 (36/84) ======================= q-point: ( 0.38 0.25 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( -3.660 8.044 4.344) 9.848 1.749 ( 0.725 -3.868 -0.491) 3.966 1.887 ( -0.974 2.052 5.878) 6.302 2.558 ( -0.387 3.537 -4.272) 5.560 2.668 ( -1.310 -0.528 16.706) 16.766 2.777 ( 3.464 -5.473 18.667) 19.759 4.274 ( -3.175 5.889 -1.498) 6.856 4.379 ( -1.811 -0.394 -2.435) 3.060 4.486 ( 4.889 -3.625 -0.008) 6.086 4.600 ( 0.065 -1.884 -9.912) 10.090 4.811 ( -0.757 2.604 -3.832) 4.695 4.894 ( 2.152 -4.873 -2.497) 5.883 5.617 ( 0.606 -1.977 10.252) 10.459 5.907 ( 0.752 2.457 -8.430) 8.813 5.981 ( 0.359 -4.011 -11.764) 12.435 6.199 ( -6.195 5.843 -4.811) 9.781 6.312 ( 5.394 3.215 -2.960) 6.942 6.400 ( -0.311 -6.418 -0.646) 6.458 6.610 ( -1.406 1.679 -4.351) 4.871 7.066 ( -0.160 4.066 4.521) 6.082 7.127 ( -0.090 -3.125 9.268) 9.781 7.350 ( -0.510 0.300 -0.123) 0.604 7.628 ( -0.994 3.059 -1.942) 3.757 7.729 ( 1.843 -3.972 -1.118) 4.519 ======================= Grid point 219 (37/84) ======================= q-point: ( 0.00 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( -0.000 0.000 20.629) 20.629 1.466 ( 0.000 0.000 20.629) 20.629 2.266 ( 0.000 0.000 33.865) 33.865 2.707 ( 0.000 0.000 -2.677) 2.677 2.707 ( 0.000 0.000 -2.677) 2.677 3.036 ( -0.000 0.000 13.156) 13.156 4.309 ( 0.000 0.000 -5.569) 5.569 4.309 ( 0.000 -0.000 -5.569) 5.569 4.336 ( -0.000 0.000 16.330) 16.330 4.742 ( -0.000 0.000 -12.199) 12.199 4.742 ( -0.000 -0.000 -12.199) 12.199 5.457 ( 0.000 0.000 -2.387) 2.387 5.559 ( 0.000 0.000 -10.749) 10.749 5.559 ( -0.000 -0.000 -10.749) 10.749 5.904 ( -0.000 0.000 -5.796) 5.796 5.904 ( 0.000 -0.000 -5.796) 5.796 6.578 ( 0.000 0.000 -8.713) 8.713 6.685 ( 0.000 0.000 -10.434) 10.434 6.919 ( 0.000 0.000 9.230) 9.230 6.919 ( 0.000 -0.000 9.230) 9.230 6.950 ( -0.000 0.000 5.603) 5.603 6.950 ( 0.000 -0.000 5.603) 5.603 7.551 ( 0.000 0.000 -0.167) 0.167 7.974 ( -0.000 0.000 -4.788) 4.788 ======================= Grid point 220 (38/84) ======================= q-point: ( 0.12 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( -6.360 -3.723 22.758) 23.922 1.503 ( 3.115 1.855 19.845) 20.173 2.415 ( 10.722 6.178 28.809) 31.354 2.624 ( -6.244 -3.616 -0.373) 7.226 2.690 ( -1.527 -0.868 -2.962) 3.444 3.085 ( 3.364 1.944 11.314) 11.962 4.259 ( -5.360 -2.997 10.733) 12.366 4.308 ( 0.051 -0.065 -4.795) 4.796 4.346 ( 3.072 1.723 -5.541) 6.565 4.703 ( -3.541 -1.408 -11.954) 12.547 4.781 ( 2.086 0.498 -6.766) 7.097 5.283 ( -7.128 -3.999 -3.607) 8.934 5.571 ( 1.312 0.805 -10.851) 10.960 5.711 ( 4.525 3.091 -7.304) 9.131 5.870 ( -2.138 -1.940 -8.241) 8.732 5.953 ( 4.374 2.544 -5.157) 7.225 6.517 ( -6.156 -2.812 -4.101) 7.913 6.641 ( -1.788 -3.119 -3.334) 4.903 6.761 ( -10.116 -1.586 6.565) 12.163 6.889 ( 4.292 -2.103 2.826) 5.553 7.044 ( 2.069 4.443 3.553) 6.054 7.096 ( 7.534 2.967 3.414) 8.787 7.546 ( -0.321 -0.221 2.798) 2.825 7.957 ( -1.517 -0.870 -4.602) 4.923 ======================= Grid point 221 (39/84) ======================= q-point: ( 0.25 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 1.091 0.273 19.522) 19.554 1.602 ( 4.989 3.368 18.107) 19.082 2.427 ( -9.639 -6.128 1.945) 11.587 2.628 ( -3.414 -0.959 -1.316) 3.782 2.692 ( 10.563 5.437 19.215) 22.591 3.157 ( 2.531 1.500 10.827) 11.219 4.145 ( -4.241 -2.056 3.683) 5.982 4.313 ( 0.785 -0.228 -2.742) 2.862 4.434 ( 4.266 2.516 -5.450) 7.364 4.610 ( -4.918 -1.264 -10.697) 11.840 4.776 ( -0.991 -2.824 -1.597) 3.392 5.173 ( -3.632 -1.571 -1.899) 4.389 5.618 ( 0.995 2.805 -8.303) 8.820 5.760 ( -2.098 4.806 -9.595) 10.934 5.829 ( 3.380 -4.999 -9.248) 11.043 6.035 ( 2.860 -2.843 -1.921) 4.467 6.349 ( -9.352 0.179 3.157) 9.872 6.542 ( -5.383 -9.082 2.360) 10.818 6.665 ( -1.862 7.915 -2.041) 8.383 6.942 ( 5.750 -7.967 2.357) 10.104 7.129 ( 0.959 9.049 -1.680) 9.253 7.239 ( 6.168 1.913 -0.542) 6.481 7.536 ( -0.336 -0.872 6.666) 6.731 7.907 ( -2.815 -1.506 -3.711) 4.895 ======================= Grid point 222 (40/84) ======================= q-point: ( 0.38 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 11.539 5.476 9.423) 15.873 1.723 ( 3.928 4.446 16.612) 17.640 2.156 ( -12.970 -9.103 2.521) 16.045 2.536 ( -4.269 -1.766 -2.469) 5.239 2.896 ( 6.646 3.580 15.660) 17.385 3.197 ( 0.922 0.636 12.316) 12.367 4.083 ( -1.692 -0.238 -2.367) 2.919 4.324 ( 0.939 -1.190 -1.162) 1.910 4.509 ( -1.423 3.545 -10.486) 11.160 4.553 ( 2.318 -1.748 -4.282) 5.174 4.727 ( -1.126 -1.787 2.283) 3.110 5.092 ( -3.925 -2.032 0.079) 4.421 5.638 ( -1.150 2.899 -5.507) 6.329 5.737 ( -3.016 1.618 -12.807) 13.257 5.938 ( 8.616 1.321 -7.649) 11.597 5.991 ( 1.389 -8.890 2.636) 9.376 6.238 ( -7.672 5.635 2.951) 9.966 6.363 ( -5.487 -7.129 -1.502) 9.121 6.747 ( 0.105 9.166 0.772) 9.200 6.925 ( 3.679 -10.557 1.071) 11.230 7.250 ( 1.891 9.016 -2.834) 9.639 7.340 ( 3.869 0.847 -3.716) 5.431 7.511 ( -0.663 -2.768 6.435) 7.037 7.841 ( -2.790 -1.238 -1.321) 3.326 ======================= Grid point 223 (41/84) ======================= q-point: (-0.50 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 0.000 0.000 2.095) 2.095 1.819 ( 0.000 0.000 12.565) 12.565 1.872 ( -0.000 -0.000 8.709) 8.709 2.484 ( 0.000 0.000 -2.269) 2.269 2.973 ( 0.000 0.000 13.029) 13.029 3.206 ( 0.000 0.000 13.680) 13.680 4.070 ( 0.000 0.000 -5.005) 5.005 4.323 ( 0.000 0.000 -1.282) 1.282 4.504 ( 0.000 0.000 -12.011) 12.011 4.582 ( 0.000 0.000 -3.167) 3.167 4.713 ( 0.000 -0.000 6.334) 6.334 5.035 ( 0.000 0.000 0.457) 0.457 5.647 ( 0.000 0.000 -5.707) 5.707 5.714 ( 0.000 0.000 -13.607) 13.607 5.937 ( 0.000 0.000 6.338) 6.338 6.102 ( 0.000 0.000 -4.177) 4.177 6.152 ( 0.000 -0.000 -5.774) 5.774 6.265 ( 0.000 0.000 0.763) 0.763 6.808 ( 0.000 -0.000 5.525) 5.525 6.890 ( 0.000 0.000 -2.459) 2.459 7.328 ( 0.000 0.000 -3.001) 3.001 7.379 ( 0.000 -0.000 -4.532) 4.532 7.478 ( 0.000 -0.000 4.418) 4.418 7.807 ( 0.000 0.000 0.801) 0.801 ======================= Grid point 229 (42/84) ======================= q-point: ( 0.12 0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -1.469 -2.142 21.714) 21.868 1.574 ( 3.158 4.949 18.122) 19.049 2.498 ( -5.307 -8.176 1.017) 9.800 2.604 ( 6.429 9.383 20.935) 23.825 2.657 ( -1.296 -1.308 -0.584) 1.932 3.138 ( 1.589 2.714 10.770) 11.220 4.178 ( -2.067 -4.118 6.521) 7.985 4.312 ( -0.273 0.430 -4.520) 4.549 4.400 ( 1.924 3.339 -5.336) 6.582 4.625 ( -1.944 -5.613 -11.346) 12.807 4.800 ( -1.398 0.722 -2.632) 3.067 5.198 ( -2.058 -4.432 -1.348) 5.069 5.587 ( 1.973 1.003 -10.937) 11.159 5.720 ( 0.506 -1.202 -10.064) 10.148 5.902 ( -0.553 1.257 -5.873) 6.032 5.999 ( -0.287 4.755 -3.573) 5.954 6.444 ( 2.413 -11.161 0.998) 11.462 6.498 ( -8.820 -0.537 1.042) 8.897 6.748 ( 6.490 -8.704 2.108) 11.060 6.861 ( -9.095 7.485 -0.825) 11.808 7.135 ( 7.216 1.298 1.797) 7.549 7.197 ( 1.687 7.490 -0.414) 7.689 7.540 ( -0.509 -0.209 5.918) 5.943 7.922 ( -1.435 -2.602 -4.066) 5.036 ======================= Grid point 230 (43/84) ======================= q-point: ( 0.25 0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 5.789 5.743 14.760) 16.863 1.698 ( 4.733 5.779 15.292) 17.019 2.284 ( -10.377 -7.920 1.581) 13.149 2.571 ( -3.068 -4.506 -3.784) 6.636 2.823 ( 6.804 6.854 19.030) 21.340 3.177 ( 1.138 0.112 11.753) 11.808 4.130 ( -1.719 0.870 1.406) 2.385 4.300 ( -0.549 -1.219 -5.690) 5.845 4.465 ( 3.777 -0.955 -3.240) 5.067 4.554 ( -1.466 -1.637 -10.568) 10.794 4.761 ( -2.848 0.635 0.983) 3.079 5.104 ( -2.916 -5.956 0.635) 6.662 5.671 ( 2.580 2.866 -7.849) 8.745 5.733 ( 4.640 -4.000 -11.334) 12.884 5.872 ( -3.252 4.307 -7.121) 8.935 5.993 ( -3.704 1.789 2.297) 4.711 6.324 ( -2.579 -7.017 2.647) 7.931 6.442 ( -4.327 2.483 0.265) 4.996 6.736 ( 4.378 -11.615 0.008) 12.412 6.837 ( -2.022 8.916 -2.799) 9.561 7.260 ( 5.805 0.794 0.362) 5.871 7.296 ( 1.876 5.249 -2.737) 6.210 7.521 ( -1.672 0.305 6.505) 6.723 7.862 ( -2.110 -3.054 -2.299) 4.366 ======================= Grid point 231 (44/84) ======================= q-point: ( 0.38 0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 10.598 8.064 7.534) 15.301 1.820 ( 1.685 2.675 10.866) 11.316 2.004 ( -12.294 -3.832 4.684) 13.703 2.478 ( -1.694 -4.056 -3.933) 5.898 2.958 ( 2.894 2.836 15.186) 15.717 3.182 ( 1.016 -2.290 13.681) 13.908 4.117 ( -2.930 3.521 -4.500) 6.421 4.292 ( 2.207 -1.658 -4.298) 5.108 4.472 ( 0.634 -5.129 -9.886) 11.155 4.567 ( 1.820 1.631 -1.661) 2.955 4.737 ( -1.262 1.969 4.142) 4.757 5.002 ( -0.689 -6.450 0.655) 6.520 5.675 ( -2.437 0.887 -7.695) 8.120 5.762 ( -0.638 1.126 -8.203) 8.304 5.907 ( 1.340 -0.047 3.307) 3.568 5.998 ( 3.415 3.472 -5.123) 7.069 6.243 ( -0.482 -2.827 -1.416) 3.198 6.357 ( -9.059 5.397 -0.777) 10.574 6.687 ( 3.547 -11.708 0.825) 12.261 6.940 ( 2.257 8.719 -1.433) 9.120 7.318 ( -1.465 -3.470 -2.696) 4.632 7.343 ( 3.642 -0.618 -0.985) 3.824 7.519 ( -0.969 5.142 3.033) 6.048 7.802 ( -0.983 -2.734 0.470) 2.943 ======================= Grid point 232 (45/84) ======================= q-point: (-0.50 0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( -14.809 -6.252 5.147) 16.879 1.736 ( 0.836 1.715 12.334) 12.480 2.057 ( 8.489 8.623 6.434) 13.704 2.468 ( 3.813 -1.214 -4.730) 6.195 2.961 ( -3.706 -0.949 14.872) 15.356 3.181 ( 1.397 -2.099 13.832) 14.060 4.102 ( -2.082 2.948 -4.508) 5.775 4.337 ( 1.647 1.620 -1.701) 2.869 4.421 ( 1.483 -6.482 -11.704) 13.461 4.590 ( -0.550 -0.268 -1.100) 1.259 4.746 ( -0.398 2.454 2.258) 3.358 4.997 ( 5.784 -2.986 1.674) 6.721 5.636 ( -2.576 0.653 -7.525) 7.980 5.737 ( -2.761 1.018 -8.768) 9.248 5.982 ( 3.199 3.551 4.924) 6.862 6.020 ( 2.352 -5.686 -2.634) 6.693 6.240 ( -8.240 6.539 -5.941) 12.081 6.331 ( 5.468 4.664 -1.860) 7.424 6.633 ( 2.451 -9.131 1.438) 9.563 7.049 ( 0.188 7.678 1.560) 7.837 7.204 ( -3.665 -7.992 -2.982) 9.284 7.369 ( 0.135 -1.105 -3.379) 3.557 7.551 ( -1.624 3.796 3.874) 5.662 7.795 ( 2.605 -0.884 0.234) 2.760 ======================= Grid point 233 (46/84) ======================= q-point: (-0.38 0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( -8.450 -2.853 14.306) 16.858 1.681 ( -6.113 0.011 15.554) 16.712 2.301 ( 11.022 4.058 2.692) 12.049 2.559 ( 5.646 0.925 -4.417) 7.228 2.827 ( -9.287 -2.665 18.469) 20.844 3.176 ( -0.606 -0.852 11.897) 11.942 4.117 ( 0.876 2.396 0.804) 2.675 4.331 ( -1.085 -1.232 -3.114) 3.520 4.435 ( 2.418 -1.941 -8.711) 9.246 4.560 ( -0.434 -0.348 -5.380) 5.409 4.782 ( 1.603 1.704 -0.894) 2.504 5.098 ( 6.591 -0.260 1.355) 6.734 5.608 ( -1.913 1.200 -9.519) 9.783 5.715 ( 0.048 -0.702 -10.070) 10.095 5.920 ( -3.078 -0.810 -3.511) 4.739 6.115 ( -0.980 -5.693 -1.067) 5.874 6.216 ( 5.134 9.537 2.090) 11.031 6.479 ( 4.297 2.143 -2.224) 5.292 6.614 ( 3.124 -0.643 1.294) 3.442 7.016 ( -3.157 -9.506 -1.567) 10.138 7.136 ( -2.856 6.458 1.444) 7.208 7.319 ( -4.543 -1.218 -3.996) 6.172 7.544 ( -0.686 0.032 7.185) 7.218 7.858 ( 3.970 0.565 -2.561) 4.758 ======================= Grid point 238 (47/84) ======================= q-point: ( 0.25 0.25 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 5.740 12.349 9.192) 16.429 1.794 ( 4.553 2.615 10.596) 11.826 2.127 ( -6.890 -7.525 4.014) 10.964 2.462 ( -2.349 -5.690 -6.899) 9.246 2.947 ( 2.949 5.484 17.372) 18.454 3.154 ( -1.216 -2.307 13.826) 14.069 4.166 ( 3.712 2.052 -1.702) 4.570 4.287 ( -5.232 1.064 -11.046) 12.269 4.396 ( 1.659 -4.725 -5.270) 7.269 4.572 ( -0.341 1.573 -1.119) 1.960 4.771 ( -0.317 0.500 0.728) 0.938 4.963 ( -3.619 -7.107 2.488) 8.355 5.688 ( 4.335 0.188 -4.435) 6.205 5.736 ( 1.016 3.398 -8.340) 9.063 5.929 ( -3.428 -0.321 -3.797) 5.126 6.029 ( 0.052 0.796 1.961) 2.117 6.253 ( -2.156 2.442 -0.946) 3.392 6.487 ( 6.332 -6.404 -5.102) 10.351 6.516 ( -5.220 -2.922 0.655) 6.018 7.011 ( -2.036 8.428 -2.678) 9.075 7.231 ( 5.393 -3.586 1.899) 6.749 7.341 ( -1.643 0.110 -3.448) 3.821 7.576 ( 0.857 4.347 4.098) 6.035 7.789 ( -1.766 -4.009 -0.240) 4.387 ======================= Grid point 239 (48/84) ======================= q-point: ( 0.38 0.25 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 1.916 5.428 9.060) 10.734 1.788 ( -6.119 -1.543 4.229) 7.597 2.018 ( 1.752 1.086 7.174) 7.464 2.399 ( 1.192 -2.807 -8.482) 9.014 3.016 ( -1.654 3.053 16.249) 16.616 3.115 ( 2.132 -3.832 15.497) 16.105 4.204 ( -5.062 4.538 -7.088) 9.821 4.285 ( 5.225 1.295 -7.918) 9.575 4.351 ( -0.031 -6.709 -7.560) 10.108 4.584 ( 0.365 0.203 3.127) 3.155 4.783 ( -1.126 2.501 1.880) 3.325 4.877 ( 2.577 -5.065 1.305) 5.831 5.718 ( -3.825 3.898 -3.677) 6.583 5.789 ( 0.085 0.901 -5.542) 5.616 5.858 ( 3.641 -4.801 1.140) 6.133 6.076 ( -3.272 4.000 -2.925) 5.939 6.277 ( 4.141 4.566 -2.484) 6.646 6.378 ( -3.454 -5.943 -1.968) 7.150 6.530 ( 1.147 -1.124 -3.624) 3.964 7.093 ( 0.817 6.045 -0.943) 6.172 7.203 ( -1.788 -5.590 -0.854) 5.931 7.330 ( 1.474 -0.852 -1.990) 2.619 7.631 ( -1.987 4.796 2.146) 5.618 7.736 ( 1.589 -3.562 1.505) 4.181 ======================= Grid point 292 (49/84) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 0.000 -0.000 15.708) 15.708 1.816 ( -0.000 0.000 15.708) 15.708 2.644 ( -0.000 0.000 -3.974) 3.974 2.644 ( 0.000 -0.000 -3.974) 3.974 2.856 ( 0.000 -0.000 27.117) 27.117 3.287 ( -0.000 0.000 12.454) 12.454 4.237 ( 0.000 0.000 -1.756) 1.756 4.237 ( -0.000 0.000 -1.756) 1.756 4.530 ( 0.000 -0.000 -9.489) 9.489 4.530 ( -0.000 0.000 -9.489) 9.489 4.653 ( 0.000 -0.000 16.190) 16.190 5.367 ( 0.000 -0.000 -8.746) 8.746 5.367 ( 0.000 -0.000 -8.746) 8.746 5.412 ( 0.000 -0.000 -2.335) 2.335 5.751 ( 0.000 0.000 -9.683) 9.683 5.751 ( -0.000 -0.000 -9.683) 9.683 6.414 ( 0.000 -0.000 -8.010) 8.010 6.486 ( 0.000 0.000 -9.845) 9.845 7.064 ( 0.000 -0.000 5.858) 5.858 7.064 ( 0.000 0.000 5.858) 5.858 7.075 ( 0.000 0.000 6.950) 6.950 7.075 ( -0.000 -0.000 6.950) 6.950 7.539 ( -0.000 0.000 -0.927) 0.927 7.863 ( 0.000 0.000 -6.601) 6.601 ======================= Grid point 293 (50/84) ======================= q-point: ( 0.12 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( -4.599 -2.676 17.539) 18.328 1.843 ( 2.284 1.344 15.373) 15.600 2.586 ( -4.801 -2.971 -3.256) 6.517 2.622 ( -1.972 -0.943 -4.127) 4.670 2.924 ( 5.219 3.019 23.532) 24.292 3.309 ( 1.748 1.005 11.394) 11.571 4.239 ( -0.364 -0.578 -2.101) 2.209 4.267 ( 2.297 1.683 -2.575) 3.839 4.374 ( -7.615 -4.182 -0.343) 8.694 4.496 ( -2.648 -1.707 -9.229) 9.752 4.785 ( 5.543 3.009 8.026) 10.207 5.216 ( -5.319 -2.633 -3.222) 6.753 5.379 ( 1.749 0.595 -8.616) 8.812 5.573 ( 4.382 3.768 -6.769) 8.900 5.675 ( -4.302 -4.048 -11.255) 12.711 5.810 ( 5.390 3.492 -9.226) 11.241 6.407 ( -0.593 0.003 -6.056) 6.085 6.558 ( 4.379 2.172 -5.507) 7.364 6.892 ( -10.842 -5.209 6.592) 13.716 6.973 ( -2.195 -2.198 5.310) 6.152 7.114 ( 0.846 -1.304 3.524) 3.851 7.165 ( 2.443 3.273 3.280) 5.238 7.584 ( 2.926 1.574 1.204) 3.534 7.855 ( -0.679 -0.370 -5.776) 5.828 ======================= Grid point 294 (51/84) ======================= q-point: ( 0.25 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( -2.902 -1.810 18.194) 18.513 1.917 ( 3.881 2.508 14.401) 15.124 2.430 ( -8.167 -5.702 -1.383) 10.056 2.561 ( -3.756 -1.288 -3.999) 5.636 3.055 ( 5.508 3.243 16.762) 17.939 3.356 ( 2.209 1.220 9.715) 10.038 4.140 ( -6.385 -4.167 -2.471) 8.014 4.307 ( -0.923 2.936 -1.698) 3.515 4.321 ( 1.069 -0.340 -4.834) 4.962 4.437 ( -0.053 -2.491 -6.787) 7.230 4.841 ( 0.506 -0.353 7.916) 7.940 5.147 ( -2.054 -0.344 -0.788) 2.226 5.465 ( 5.267 3.160 -6.994) 9.308 5.560 ( -7.590 5.228 -10.347) 13.857 5.648 ( 6.885 -6.562 -8.778) 12.943 5.954 ( 5.526 2.723 -6.480) 8.941 6.396 ( -2.554 1.927 1.069) 3.373 6.594 ( -0.975 -8.863 2.096) 9.159 6.645 ( -10.104 3.416 1.099) 10.723 6.984 ( 5.187 -4.106 1.457) 6.774 7.112 ( 0.760 0.935 -0.222) 1.226 7.215 ( -0.859 4.148 -1.298) 4.430 7.631 ( 1.395 -0.539 3.228) 3.558 7.837 ( -0.991 -0.154 -3.498) 3.638 ======================= Grid point 295 (52/84) ======================= q-point: ( 0.38 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 2.830 1.307 12.889) 13.261 2.012 ( 3.198 3.468 13.120) 13.943 2.210 ( -8.841 -7.509 2.818) 11.936 2.479 ( -3.922 -1.103 -3.145) 5.147 3.153 ( 2.737 1.666 10.970) 11.428 3.402 ( 1.683 0.882 8.886) 9.087 4.017 ( -3.852 -1.862 -3.315) 5.413 4.283 ( -2.421 -1.578 -8.245) 8.737 4.323 ( 0.041 1.175 -2.942) 3.168 4.457 ( 2.335 -0.940 -6.617) 7.079 4.859 ( 1.700 1.642 10.384) 10.649 5.110 ( -1.415 -1.995 1.718) 2.989 5.487 ( -3.178 0.672 -11.634) 12.079 5.544 ( -1.527 3.618 -4.779) 6.186 5.788 ( 12.915 0.135 -6.743) 14.570 6.038 ( 3.495 -0.240 0.532) 3.544 6.320 ( -11.302 2.052 5.692) 12.819 6.354 ( -6.591 -7.424 0.183) 9.929 6.708 ( 4.052 6.039 -4.150) 8.373 6.974 ( 2.227 -9.903 3.800) 10.839 7.193 ( 3.733 3.887 -5.024) 7.368 7.224 ( -2.856 4.923 -4.907) 7.515 7.619 ( -0.295 -2.788 4.182) 5.035 7.823 ( -0.679 0.427 -0.885) 1.194 ======================= Grid point 296 (53/84) ======================= q-point: (-0.50 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 0.000 0.000 5.940) 5.940 2.049 ( -0.000 0.000 8.969) 8.969 2.077 ( 0.000 -0.000 11.998) 11.998 2.432 ( 0.000 0.000 -2.698) 2.698 3.183 ( 0.000 -0.000 8.668) 8.668 3.422 ( 0.000 0.000 8.633) 8.633 3.975 ( 0.000 0.000 -3.888) 3.888 4.250 ( 0.000 -0.000 -7.598) 7.598 4.329 ( 0.000 0.000 -4.433) 4.433 4.472 ( 0.000 0.000 -7.799) 7.799 4.900 ( 0.000 -0.000 11.653) 11.653 5.074 ( 0.000 0.000 3.616) 3.616 5.460 ( -0.000 0.000 -11.567) 11.567 5.544 ( 0.000 -0.000 -5.702) 5.702 6.005 ( -0.000 0.000 -0.331) 0.331 6.043 ( 0.000 0.000 -4.008) 4.008 6.132 ( 0.000 0.000 6.993) 6.993 6.279 ( 0.000 -0.000 -0.270) 0.270 6.807 ( 0.000 0.000 -5.682) 5.682 6.915 ( 0.000 0.000 5.206) 5.206 7.217 ( -0.000 0.000 -8.742) 8.742 7.258 ( 0.000 -0.000 -3.511) 3.511 7.596 ( 0.000 -0.000 4.938) 4.938 7.820 ( -0.000 0.000 0.124) 0.124 ======================= Grid point 302 (54/84) ======================= q-point: ( 0.12 0.12 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( -2.239 -3.712 18.762) 19.257 1.889 ( 1.997 3.182 14.499) 14.978 2.488 ( -4.637 -6.564 -2.068) 8.299 2.574 ( -1.564 -4.090 -4.295) 6.133 3.021 ( 3.520 6.022 18.759) 20.014 3.342 ( 1.142 2.042 10.121) 10.388 4.216 ( -5.834 -2.658 -3.532) 7.319 4.241 ( 2.270 -4.924 -1.963) 5.766 4.348 ( 2.371 2.506 -0.639) 3.509 4.431 ( -3.436 -2.594 -8.354) 9.398 4.847 ( 0.315 1.811 7.142) 7.375 5.186 ( 0.548 -1.080 0.180) 1.224 5.392 ( 1.009 1.423 -8.632) 8.806 5.511 ( -0.591 -3.764 -10.658) 11.318 5.768 ( -0.369 6.248 -7.758) 9.968 5.876 ( 3.840 4.811 -8.756) 10.704 6.409 ( 2.308 -0.713 -2.756) 3.665 6.555 ( -4.941 -3.905 2.851) 6.913 6.774 ( 0.773 -7.812 0.593) 7.873 6.918 ( -5.622 1.111 6.023) 8.314 7.106 ( 0.161 1.375 -3.342) 3.617 7.227 ( 3.848 1.304 2.247) 4.643 7.622 ( 0.223 1.923 2.711) 3.331 7.841 ( -0.349 -1.036 -4.188) 4.328 ======================= Grid point 303 (55/84) ======================= q-point: ( 0.25 0.12 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 0.320 1.583 16.477) 16.556 1.970 ( 3.840 2.428 12.557) 13.354 2.306 ( -8.764 -6.094 0.617) 10.693 2.493 ( -1.995 -5.749 -3.974) 7.268 3.135 ( 3.052 4.447 13.427) 14.470 3.379 ( 1.411 0.814 9.132) 9.276 4.093 ( -6.033 -0.542 -4.058) 7.291 4.213 ( 2.308 -7.830 -4.109) 9.139 4.351 ( -2.067 -2.735 -7.836) 8.553 4.437 ( 2.070 5.423 -2.768) 6.431 4.853 ( 0.443 0.664 8.065) 8.105 5.133 ( -3.691 -2.572 2.399) 5.099 5.491 ( -0.952 0.661 -10.734) 10.796 5.542 ( 12.909 1.286 -6.301) 14.422 5.755 ( -7.268 8.135 -5.942) 12.422 5.991 ( 3.663 2.792 -3.310) 5.672 6.375 ( -5.811 -9.647 2.710) 11.583 6.464 ( 0.478 1.524 1.929) 2.504 6.676 ( -2.454 -5.361 -3.793) 7.010 6.877 ( 0.387 0.094 5.227) 5.242 7.169 ( 2.542 3.623 -7.566) 8.766 7.287 ( 1.557 1.123 0.025) 1.920 7.616 ( -1.627 0.067 3.375) 3.747 7.828 ( -0.100 -1.036 -1.469) 1.800 ======================= Grid point 304 (56/84) ======================= q-point: ( 0.38 0.12 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 2.948 6.234 9.259) 11.545 2.017 ( -1.482 -4.863 9.330) 10.625 2.133 ( -3.044 1.631 7.668) 8.410 2.404 ( -0.706 -6.248 -3.313) 7.108 3.200 ( 0.073 3.084 9.867) 10.338 3.403 ( 1.383 -0.968 9.108) 9.264 4.009 ( -3.377 0.442 -5.518) 6.484 4.192 ( 2.893 -4.876 -6.055) 8.295 4.302 ( 0.094 -3.564 -7.555) 8.354 4.508 ( -0.291 5.165 -4.616) 6.933 4.891 ( 2.031 0.774 10.396) 10.621 5.049 ( -0.777 -4.412 4.508) 6.355 5.470 ( -2.999 2.211 -10.907) 11.526 5.684 ( -6.132 6.598 -2.865) 9.452 5.821 ( 13.172 2.084 -4.886) 14.203 6.058 ( 0.099 2.255 3.246) 3.953 6.202 ( -3.775 -5.267 -1.574) 6.669 6.369 ( -9.422 1.204 1.299) 9.587 6.666 ( 6.709 -10.628 -2.880) 12.894 6.935 ( 2.894 6.395 1.687) 7.219 7.204 ( -0.963 -0.881 -7.199) 7.316 7.300 ( -0.947 0.001 -2.741) 2.900 7.603 ( -0.315 2.277 4.032) 4.641 7.813 ( -0.045 -1.608 0.174) 1.618 ======================= Grid point 305 (57/84) ======================= q-point: (-0.50 0.12 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( -6.955 0.949 8.333) 10.895 1.977 ( 3.264 -1.720 11.960) 12.516 2.185 ( 2.641 5.199 6.171) 8.491 2.383 ( 4.960 -4.093 -3.590) 7.365 3.199 ( -2.776 1.417 9.715) 10.202 3.404 ( 0.219 -1.626 9.415) 9.557 4.000 ( 0.954 2.458 -5.238) 5.865 4.202 ( 2.865 -4.296 -9.010) 10.385 4.298 ( 2.699 -1.727 -4.374) 5.422 4.523 ( -2.965 3.274 -5.441) 7.008 4.872 ( -1.975 -2.196 9.520) 9.967 5.075 ( 5.223 -0.620 6.451) 8.324 5.439 ( -3.042 2.364 -10.411) 11.101 5.623 ( -5.983 2.535 -4.478) 7.892 5.943 ( -5.027 -3.331 -3.366) 6.906 6.073 ( 6.880 0.807 -2.809) 7.475 6.177 ( -2.596 4.500 4.043) 6.582 6.312 ( 4.177 2.403 -0.723) 4.873 6.646 ( 2.709 -8.472 -0.139) 8.896 7.064 ( 3.017 5.205 -0.173) 6.019 7.136 ( -2.471 -3.470 -2.789) 5.091 7.255 ( -3.468 -0.692 -6.393) 7.306 7.639 ( 0.456 2.901 3.813) 4.813 7.801 ( 0.766 -1.526 -0.041) 1.708 ======================= Grid point 306 (58/84) ======================= q-point: (-0.38 0.12 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( -1.744 0.289 16.235) 16.331 1.959 ( -3.051 -1.297 12.984) 13.401 2.334 ( 8.153 3.255 0.598) 8.799 2.471 ( 6.742 -0.408 -4.203) 7.955 3.134 ( -5.347 -0.349 13.293) 14.333 3.380 ( -1.445 -0.886 9.363) 9.516 4.090 ( 4.661 5.250 -2.981) 7.627 4.207 ( 3.830 -5.613 -8.023) 10.514 4.342 ( 2.001 1.048 -2.963) 3.726 4.469 ( -4.125 -1.069 -4.733) 6.369 4.849 ( 0.387 0.324 7.416) 7.433 5.148 ( 2.386 1.305 3.869) 4.729 5.418 ( -0.849 -0.053 -9.128) 9.168 5.531 ( -4.267 -1.926 -7.786) 9.085 5.837 ( -5.635 2.984 -6.171) 8.873 6.015 ( -6.088 -3.678 -7.270) 10.170 6.318 ( 7.916 3.450 6.682) 10.919 6.454 ( 7.063 0.861 -0.587) 7.140 6.637 ( 2.635 1.341 0.994) 3.119 7.007 ( -0.738 -10.297 1.310) 10.406 7.151 ( -4.451 4.321 -2.358) 6.636 7.212 ( -0.129 3.043 -4.305) 5.273 7.651 ( -0.486 -0.591 3.750) 3.827 7.816 ( 1.436 0.234 -1.926) 2.414 ======================= Grid point 311 (59/84) ======================= q-point: ( 0.25 0.25 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 3.714 7.425 12.274) 14.818 1.991 ( 1.534 -1.110 9.495) 9.682 2.207 ( -6.187 -3.898 3.903) 8.289 2.351 ( -1.826 -7.267 -4.057) 8.521 3.221 ( 2.380 3.963 11.117) 12.040 3.380 ( -0.562 -0.818 9.634) 9.685 4.059 ( -1.081 -5.022 -9.292) 10.618 4.120 ( -0.986 1.456 -4.338) 4.681 4.280 ( -2.278 -4.154 -7.585) 8.943 4.552 ( 2.070 5.237 -2.135) 6.022 4.855 ( 1.415 0.261 7.509) 7.645 5.049 ( -4.575 -5.294 6.231) 9.369 5.559 ( 5.620 3.971 -6.741) 9.633 5.596 ( 4.798 5.039 -5.628) 8.949 5.871 ( -4.754 2.828 -1.718) 5.792 6.080 ( 1.742 3.947 -2.248) 4.865 6.209 ( -3.349 -3.523 -2.542) 5.486 6.432 ( 6.823 -9.285 0.607) 11.538 6.523 ( -8.039 -2.987 0.256) 8.580 6.978 ( -1.364 7.035 -0.088) 7.167 7.219 ( -0.397 -2.162 -5.725) 6.133 7.254 ( 3.913 -0.382 -1.549) 4.226 7.650 ( -0.861 2.789 2.993) 4.181 7.792 ( -0.283 -2.406 0.030) 2.423 ======================= Grid point 312 (60/84) ======================= q-point: ( 0.38 0.25 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( -1.597 8.031 6.602) 10.518 1.930 ( -3.003 -2.192 10.631) 11.263 2.136 ( 4.666 -4.089 4.250) 7.520 2.285 ( 0.599 -2.922 -2.112) 3.655 3.270 ( -2.164 3.668 10.230) 11.081 3.361 ( 1.738 -2.931 10.228) 10.781 4.009 ( -0.154 -0.386 -10.194) 10.203 4.150 ( 0.237 0.608 -6.252) 6.286 4.221 ( 1.953 -3.750 -7.545) 8.650 4.606 ( -1.718 3.581 -1.908) 4.407 4.886 ( -1.113 -0.403 8.118) 8.204 4.958 ( 3.468 -3.756 7.143) 8.784 5.594 ( -5.637 9.277 -6.340) 12.571 5.739 ( -5.610 -2.178 -0.885) 6.083 5.810 ( 9.866 -3.352 -2.616) 10.743 6.117 ( -6.113 4.863 -2.052) 8.076 6.220 ( 7.281 5.687 -0.401) 9.248 6.312 ( -6.058 -8.155 -5.199) 11.412 6.492 ( 4.517 -4.403 1.249) 6.430 7.062 ( 0.980 4.735 -1.418) 5.039 7.154 ( -1.242 -3.245 -2.829) 4.481 7.279 ( -0.196 -0.636 -3.271) 3.338 7.679 ( -1.111 3.929 2.180) 4.629 7.763 ( 1.046 -3.064 0.852) 3.348 ======================= Grid point 365 (61/84) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( 0.000 0.000 11.407) 11.407 2.075 ( -0.000 0.000 11.407) 11.407 2.551 ( -0.000 -0.000 -5.764) 5.764 2.551 ( 0.000 -0.000 -5.764) 5.764 3.295 ( 0.000 0.000 18.192) 18.192 3.496 ( -0.000 0.000 8.797) 8.797 4.237 ( -0.000 0.000 1.376) 1.376 4.237 ( 0.000 -0.000 1.376) 1.376 4.385 ( 0.000 0.000 -5.578) 5.578 4.385 ( -0.000 -0.000 -5.578) 5.578 4.940 ( 0.000 0.000 13.272) 13.272 5.240 ( 0.000 0.000 -3.971) 3.971 5.240 ( 0.000 -0.000 -3.971) 3.971 5.363 ( -0.000 -0.000 -2.960) 2.960 5.548 ( 0.000 0.000 -10.908) 10.908 5.548 ( 0.000 0.000 -10.908) 10.908 6.281 ( 0.000 -0.000 -5.513) 5.513 6.320 ( -0.000 0.000 -7.123) 7.123 7.164 ( 0.000 -0.000 4.360) 4.360 7.164 ( -0.000 -0.000 4.360) 4.360 7.183 ( 0.000 0.000 4.142) 4.142 7.183 ( -0.000 0.000 4.142) 4.142 7.524 ( -0.000 0.000 -0.316) 0.316 7.730 ( -0.000 0.000 -6.944) 6.944 ======================= Grid point 366 (62/84) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( -2.835 -1.628 12.278) 12.706 2.096 ( 1.772 1.016 11.052) 11.239 2.503 ( -3.965 -2.398 -5.294) 7.035 2.531 ( -1.683 -0.862 -5.331) 5.656 3.312 ( 1.210 0.711 16.532) 16.592 3.503 ( 0.546 0.298 8.229) 8.252 4.215 ( -2.226 -2.065 -0.632) 3.101 4.240 ( -0.817 0.594 -0.285) 1.049 4.327 ( -3.469 -1.833 -3.009) 4.945 4.357 ( -1.640 -1.434 -5.140) 5.582 4.993 ( 3.156 1.595 11.223) 11.767 5.166 ( -3.124 -0.891 -1.708) 3.670 5.260 ( 2.766 0.945 -3.270) 4.386 5.460 ( 3.197 2.876 -4.994) 6.591 5.465 ( -4.793 -3.887 -9.961) 11.718 5.614 ( 6.194 3.644 -10.713) 12.900 6.312 ( 2.771 1.735 -3.407) 4.722 6.441 ( 8.571 4.822 -6.174) 11.611 7.003 ( -11.237 -6.729 4.829) 13.959 7.067 ( -6.355 -2.038 3.952) 7.756 7.174 ( 1.261 -5.053 2.657) 5.847 7.213 ( -1.562 3.635 1.642) 4.284 7.599 ( 4.474 2.384 0.601) 5.105 7.745 ( 1.127 0.717 -5.351) 5.515 ======================= Grid point 367 (63/84) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( -3.524 -1.972 13.400) 13.996 2.150 ( 2.862 1.606 9.847) 10.379 2.382 ( -5.848 -3.943 -3.392) 7.827 2.481 ( -2.821 -1.028 -4.180) 5.147 3.336 ( 0.460 0.489 12.523) 12.541 3.520 ( 1.038 0.267 6.954) 7.036 4.102 ( -5.960 -4.386 -1.384) 7.529 4.189 ( -4.916 0.805 -5.315) 7.284 4.298 ( 1.466 -2.861 -2.218) 3.906 4.324 ( -1.268 0.012 -5.046) 5.203 5.034 ( 1.649 0.083 10.744) 10.870 5.137 ( -1.352 1.338 -0.489) 1.964 5.337 ( 0.590 -1.909 -6.761) 7.050 5.425 ( 3.878 6.350 -2.319) 7.793 5.508 ( 3.327 -1.176 -5.517) 6.549 5.792 ( 8.355 4.879 -10.090) 13.979 6.410 ( 4.541 3.789 1.277) 6.050 6.598 ( 3.670 0.273 -1.503) 3.975 6.706 ( -14.836 -6.609 4.110) 16.753 6.967 ( -0.982 -0.860 -3.335) 3.581 7.130 ( 0.982 -7.884 2.206) 8.245 7.206 ( -4.358 5.975 0.263) 7.400 7.670 ( 2.242 -0.314 1.236) 2.579 7.774 ( 0.928 1.377 -2.938) 3.375 ======================= Grid point 368 (64/84) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( -1.920 -0.995 12.113) 12.304 2.216 ( 2.356 1.891 7.920) 8.476 2.248 ( -4.283 -3.931 0.690) 5.855 2.423 ( -2.765 -0.673 -2.618) 3.867 3.333 ( -0.819 -0.007 8.446) 8.486 3.539 ( 1.022 -0.211 5.665) 5.761 3.974 ( -4.269 -2.172 -1.983) 5.184 4.124 ( -2.628 -0.089 -7.405) 7.858 4.283 ( -0.100 -2.078 -2.083) 2.944 4.313 ( -0.255 -0.012 -6.904) 6.909 5.076 ( 1.796 1.607 9.999) 10.286 5.138 ( 0.117 0.908 0.579) 1.083 5.313 ( 1.341 -3.786 -5.360) 6.698 5.464 ( -3.976 3.852 -2.646) 6.136 5.705 ( 14.168 4.920 -1.745) 15.099 5.990 ( 8.996 5.226 -5.780) 11.902 6.359 ( -12.650 -8.904 1.111) 15.510 6.440 ( -9.579 -0.943 4.992) 10.843 6.643 ( 5.411 1.787 -1.145) 5.813 7.028 ( 4.309 1.526 -8.015) 9.227 7.054 ( -1.024 -6.696 2.770) 7.318 7.195 ( -3.162 5.264 -0.732) 6.184 7.677 ( 0.317 -1.876 2.115) 2.845 7.798 ( 0.247 1.159 -1.806) 2.160 ======================= Grid point 369 (65/84) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 0.000 0.000 10.069) 10.069 2.183 ( 0.000 0.000 4.122) 4.122 2.255 ( 0.000 0.000 6.401) 6.401 2.390 ( 0.000 0.000 -1.626) 1.626 3.323 ( 0.000 -0.000 6.781) 6.781 3.547 ( 0.000 0.000 5.006) 5.006 3.926 ( 0.000 0.000 -2.534) 2.534 4.101 ( 0.000 -0.000 -7.665) 7.665 4.270 ( 0.000 0.000 -2.096) 2.096 4.311 ( 0.000 0.000 -7.225) 7.225 5.102 ( 0.000 -0.000 6.217) 6.217 5.149 ( -0.000 0.000 2.526) 2.526 5.308 ( -0.000 0.000 -1.773) 1.773 5.440 ( 0.000 -0.000 -3.523) 3.523 6.009 ( -0.000 -0.000 0.134) 0.134 6.017 ( 0.000 0.000 1.852) 1.852 6.222 ( 0.000 0.000 0.118) 0.118 6.243 ( -0.000 -0.000 -3.505) 3.505 6.727 ( 0.000 -0.000 -0.600) 0.600 6.994 ( -0.000 0.000 1.992) 1.992 7.076 ( 0.000 0.000 -4.900) 4.900 7.199 ( 0.000 0.000 -2.804) 2.804 7.666 ( 0.000 -0.000 2.741) 2.741 7.806 ( -0.000 0.000 -1.596) 1.596 ======================= Grid point 375 (66/84) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( -1.732 -3.081 13.236) 13.700 2.128 ( 1.166 2.088 10.279) 10.553 2.426 ( -3.364 -4.921 -4.182) 7.281 2.489 ( -1.450 -3.456 -4.488) 5.847 3.333 ( 0.810 1.169 13.724) 13.797 3.514 ( 0.307 0.871 7.403) 7.460 4.150 ( -4.473 -3.700 -2.391) 6.278 4.198 ( 1.046 -6.788 -1.795) 7.099 4.297 ( -4.429 -2.177 -6.274) 7.982 4.327 ( 1.124 1.346 -2.156) 2.780 5.018 ( -0.321 0.462 9.072) 9.090 5.204 ( 4.615 2.792 1.480) 5.593 5.283 ( -0.034 2.755 -2.125) 3.480 5.343 ( -1.808 -2.526 -6.030) 6.783 5.612 ( 2.468 5.760 -8.223) 10.338 5.684 ( 3.740 5.644 -10.621) 12.596 6.378 ( 3.478 4.649 -0.065) 5.806 6.564 ( 1.571 4.289 -2.112) 5.032 6.801 ( -5.450 -11.312 2.594) 12.822 7.024 ( 0.834 -6.614 -1.719) 6.884 7.057 ( -8.114 -0.160 4.405) 9.234 7.255 ( 2.863 -0.532 0.370) 2.935 7.655 ( 0.429 2.751 1.031) 2.969 7.767 ( 1.192 1.102 -3.428) 3.794 ======================= Grid point 376 (67/84) ======================= q-point: ( 0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( -2.170 -0.347 13.099) 13.283 2.170 ( 2.161 -0.006 8.071) 8.355 2.307 ( -5.034 -2.966 -0.675) 5.882 2.424 ( -1.085 -4.930 -3.213) 5.984 3.355 ( -0.014 1.452 10.032) 10.137 3.527 ( 0.307 0.533 6.297) 6.327 4.030 ( -5.145 -3.202 -2.272) 6.472 4.133 ( -0.746 -5.865 -4.139) 7.217 4.203 ( -0.779 -5.992 -7.276) 9.458 4.365 ( -0.304 4.138 -5.029) 6.519 5.036 ( 2.823 -0.242 9.857) 10.256 5.198 ( -3.512 2.160 4.559) 6.147 5.321 ( -3.273 4.322 -6.243) 8.269 5.480 ( 15.310 2.149 -0.513) 15.468 5.633 ( -5.970 8.825 -6.415) 12.437 5.866 ( 10.177 3.333 -9.137) 14.077 6.425 ( -8.288 -10.269 2.576) 13.445 6.525 ( 6.378 2.421 4.191) 8.006 6.627 ( -9.367 -5.552 -1.429) 10.982 6.982 ( 0.846 1.069 -0.093) 1.367 7.018 ( 1.046 -0.278 -2.405) 2.637 7.273 ( -0.543 0.295 -1.725) 1.833 7.664 ( -0.588 0.390 2.009) 2.130 7.796 ( 0.954 0.266 -1.979) 2.213 ======================= Grid point 377 (68/84) ======================= q-point: ( 0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( -1.985 2.841 10.143) 10.719 2.166 ( -0.255 -3.331 5.542) 6.471 2.256 ( 0.593 1.048 4.327) 4.491 2.359 ( -0.165 -5.479 -1.397) 5.656 3.358 ( -1.915 2.603 7.445) 8.116 3.539 ( 0.896 0.103 5.645) 5.716 3.933 ( -2.189 -2.300 -2.698) 4.166 4.079 ( -0.105 -3.354 -6.457) 7.277 4.160 ( 3.569 -7.420 -6.157) 10.282 4.391 ( -2.162 5.302 -7.152) 9.161 5.089 ( 2.142 -0.962 8.682) 8.994 5.179 ( 0.957 0.147 8.938) 8.990 5.302 ( -5.084 6.643 -5.786) 10.171 5.599 ( -7.637 9.058 -5.498) 13.062 5.791 ( 16.794 2.969 1.082) 17.088 6.074 ( 6.078 1.675 -1.774) 6.549 6.155 ( -5.340 -8.990 -2.987) 10.875 6.368 ( -11.637 -7.066 -3.057) 13.953 6.657 ( 5.556 -1.134 3.994) 6.936 6.994 ( 0.553 1.335 3.678) 3.952 7.071 ( 1.253 2.634 -6.246) 6.893 7.243 ( -2.825 -0.598 -3.260) 4.355 7.664 ( 0.237 1.063 2.532) 2.756 7.801 ( 0.126 -1.010 -1.506) 1.817 ======================= Grid point 378 (69/84) ======================= q-point: (-0.50 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( -1.536 2.966 9.754) 10.310 2.170 ( 2.909 -1.080 7.120) 7.766 2.273 ( -0.852 1.457 2.755) 3.231 2.339 ( 4.555 -4.287 -0.983) 6.332 3.350 ( -1.659 2.481 6.936) 7.551 3.552 ( 0.090 0.021 6.344) 6.345 3.926 ( 2.854 0.346 -2.472) 3.792 4.065 ( 1.901 -2.651 -5.985) 6.816 4.177 ( 5.689 -5.554 -7.118) 10.671 4.396 ( -3.145 4.657 -7.524) 9.391 5.064 ( -1.161 -3.153 9.172) 9.768 5.228 ( 0.528 3.106 7.750) 8.366 5.290 ( -2.111 4.276 -3.207) 5.747 5.544 ( -7.847 6.200 -3.788) 10.694 5.856 ( -10.360 -6.721 -4.345) 13.091 6.047 ( 1.014 -5.127 -1.000) 5.321 6.172 ( 6.656 -0.470 -3.521) 7.545 6.332 ( 9.907 5.386 0.306) 11.280 6.665 ( -0.690 -4.134 3.733) 5.613 7.029 ( 1.165 0.219 -3.308) 3.514 7.118 ( 1.280 4.920 0.260) 5.090 7.158 ( -4.913 -3.013 -3.253) 6.618 7.690 ( 0.647 1.717 1.761) 2.543 7.787 ( 0.002 -1.476 -1.374) 2.016 ======================= Grid point 379 (70/84) ======================= q-point: (-0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 1.476 1.786 12.726) 12.935 2.171 ( -1.165 -1.871 8.893) 9.162 2.323 ( 4.347 2.412 -1.761) 5.274 2.406 ( 5.599 -1.062 -2.537) 6.238 3.348 ( -0.934 1.096 9.546) 9.654 3.537 ( -1.159 -0.601 6.868) 6.991 4.036 ( 6.663 4.060 -1.902) 8.031 4.091 ( 3.942 -2.148 -4.056) 6.050 4.236 ( 6.041 -3.508 -7.705) 10.400 4.371 ( -3.544 2.013 -5.696) 7.004 5.024 ( -0.027 -1.877 9.459) 9.643 5.232 ( -5.241 7.367 3.257) 9.610 5.305 ( 1.386 -1.723 -0.626) 2.298 5.432 ( -6.573 -3.778 -2.429) 7.961 5.683 ( -8.003 4.490 -8.917) 12.795 5.859 ( -7.324 -7.773 -9.238) 14.121 6.442 ( 14.387 0.600 4.711) 15.150 6.464 ( -0.839 1.476 3.053) 3.493 6.648 ( 3.664 2.125 0.182) 4.239 7.006 ( -3.949 -0.667 -9.331) 10.154 7.063 ( 1.970 -6.480 3.962) 7.847 7.204 ( 0.918 6.639 0.306) 6.709 7.696 ( -0.664 -1.069 1.315) 1.820 7.779 ( -0.373 0.255 -1.949) 2.000 ======================= Grid point 384 (71/84) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( 1.719 2.520 10.193) 10.640 2.150 ( -1.383 -1.520 6.785) 7.089 2.266 ( -3.881 -3.236 2.231) 5.524 2.310 ( 0.017 -4.027 -0.911) 4.128 3.393 ( 2.042 2.276 7.593) 8.185 3.536 ( -1.072 0.105 7.128) 7.209 3.944 ( -2.494 -5.374 -1.741) 6.175 4.038 ( 0.078 -2.300 -4.611) 5.153 4.099 ( -4.004 -4.053 -10.778) 12.191 4.447 ( 1.642 3.313 -9.233) 9.946 5.036 ( 1.846 1.016 10.742) 10.947 5.196 ( -3.811 -2.158 8.893) 9.913 5.498 ( -0.488 9.813 0.491) 9.837 5.521 ( 13.176 3.551 -2.166) 13.817 5.813 ( -2.934 8.471 -5.616) 10.578 5.941 ( 6.867 4.546 -10.019) 12.970 6.171 ( -7.908 -12.816 -0.459) 15.066 6.421 ( -4.481 -12.411 -4.041) 13.800 6.603 ( -0.093 2.493 8.533) 8.890 7.009 ( 0.032 2.764 2.608) 3.800 7.094 ( 0.177 4.631 -5.942) 7.536 7.227 ( 2.136 -3.970 -1.966) 4.918 7.690 ( -0.980 1.880 1.425) 2.555 7.781 ( 0.318 -1.552 -1.206) 1.991 ======================= Grid point 385 (72/84) ======================= q-point: ( 0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( -3.565 5.667 6.184) 9.114 2.122 ( 1.184 -0.832 8.384) 8.508 2.194 ( 4.061 -7.202 3.242) 8.881 2.296 ( -0.385 0.071 0.690) 0.793 3.429 ( -2.853 4.089 7.166) 8.730 3.524 ( 1.885 -2.077 7.337) 7.855 3.885 ( 0.747 -1.862 -1.846) 2.726 4.026 ( 0.115 -1.480 -6.906) 7.063 4.049 ( 2.663 -3.062 -9.955) 10.750 4.480 ( -1.521 2.778 -11.179) 11.619 5.073 ( -1.248 0.295 10.803) 10.879 5.141 ( 2.993 -2.770 11.351) 12.062 5.527 ( -7.759 13.901 -0.508) 15.928 5.736 ( -9.905 -1.789 0.462) 10.076 5.814 ( 15.702 -0.941 2.336) 15.903 5.971 ( -6.829 1.355 -9.542) 11.812 6.151 ( 7.027 -3.325 -8.823) 11.759 6.186 ( -0.966 -5.739 -7.053) 9.144 6.627 ( 0.828 -1.087 11.060) 11.144 7.054 ( -1.431 3.104 0.420) 3.444 7.116 ( 1.455 0.776 -1.201) 2.040 7.201 ( -1.379 -1.783 -4.775) 5.280 7.707 ( -0.430 2.493 0.843) 2.666 7.763 ( 0.614 -2.319 -0.747) 2.512 ======================= Grid point 438 (73/84) ======================= q-point: ( 0.00 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( -0.000 0.000 8.878) 8.878 2.267 ( -0.000 0.000 8.878) 8.878 2.423 ( -0.000 0.000 -7.401) 7.401 2.423 ( 0.000 -0.000 -7.401) 7.401 3.547 ( 0.000 0.000 7.913) 7.913 3.604 ( 0.000 0.000 1.782) 1.782 4.271 ( -0.000 0.000 1.870) 1.870 4.271 ( 0.000 0.000 1.870) 1.870 4.310 ( 0.000 0.000 -2.532) 2.532 4.310 ( -0.000 0.000 -2.532) 2.532 5.155 ( -0.000 -0.000 8.921) 8.921 5.231 ( -0.000 -0.000 3.146) 3.146 5.231 ( -0.000 0.000 3.146) 3.146 5.288 ( 0.000 -0.000 -5.143) 5.143 5.352 ( -0.000 0.000 -8.904) 8.904 5.352 ( 0.000 -0.000 -8.904) 8.904 6.211 ( 0.000 0.000 -1.632) 1.632 6.222 ( 0.000 0.000 -2.866) 2.866 7.225 ( 0.000 0.000 1.862) 1.862 7.225 ( -0.000 -0.000 1.862) 1.862 7.233 ( 0.000 0.000 1.101) 1.101 7.233 ( 0.000 -0.000 1.101) 1.101 7.539 ( -0.000 0.000 2.103) 2.103 7.610 ( 0.000 0.000 -5.193) 5.193 ======================= Grid point 439 (74/84) ======================= q-point: ( 0.12 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( -2.369 -1.326 8.721) 9.134 2.278 ( 0.866 0.458 8.127) 8.186 2.386 ( -3.055 -1.751 -6.795) 7.653 2.417 ( -0.529 -0.319 -6.529) 6.559 3.548 ( -0.084 -0.023 7.709) 7.710 3.604 ( 0.014 -0.004 1.674) 1.674 4.218 ( -4.595 -3.033 1.162) 5.627 4.249 ( -3.527 -1.581 0.306) 3.877 4.268 ( -2.073 -1.516 -2.128) 3.335 4.291 ( -1.262 -0.482 -2.298) 2.666 5.158 ( -1.059 -2.040 2.383) 3.311 5.161 ( -1.245 0.895 2.767) 3.164 5.264 ( 3.467 1.695 3.861) 5.458 5.329 ( -0.451 -0.978 -2.618) 2.830 5.373 ( 2.769 2.742 -4.091) 5.650 5.417 ( 5.803 3.039 -9.077) 11.194 6.286 ( 6.165 3.591 0.720) 7.171 6.336 ( 8.691 4.977 -4.343) 10.917 7.076 ( -10.836 -6.650 2.822) 13.023 7.107 ( -9.172 -4.482 -0.008) 10.208 7.215 ( 0.443 -3.358 1.548) 3.724 7.229 ( -2.033 2.058 0.115) 2.895 7.616 ( 4.475 2.476 1.367) 5.294 7.660 ( 3.218 1.930 -3.362) 5.038 ======================= Grid point 440 (75/84) ======================= q-point: ( 0.25 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( -3.402 -1.696 8.480) 9.293 2.299 ( -1.961 -1.965 -1.154) 3.006 2.302 ( -0.867 0.079 2.005) 2.186 2.399 ( -0.983 -0.585 -4.455) 4.599 3.536 ( -1.357 -0.326 7.794) 7.918 3.605 ( 0.193 -0.113 1.029) 1.053 4.075 ( -6.769 -4.950 -0.791) 8.423 4.106 ( -6.836 -4.311 -3.680) 8.880 4.249 ( -0.663 0.396 -0.603) 0.980 4.268 ( -1.054 -0.034 -1.896) 2.169 5.126 ( -0.871 -0.437 0.420) 1.061 5.154 ( -0.899 0.021 -1.383) 1.649 5.321 ( 3.039 -1.307 7.467) 8.167 5.430 ( 5.038 1.106 -2.920) 5.927 5.438 ( 5.560 7.198 2.792) 9.514 5.583 ( 9.027 5.462 -10.924) 15.188 6.460 ( 7.619 4.577 3.811) 9.671 6.541 ( 7.084 3.671 -4.119) 8.979 6.789 ( -13.217 -7.392 4.574) 15.819 6.882 ( -8.923 -5.305 -4.921) 11.488 7.178 ( -0.695 -3.664 2.337) 4.401 7.207 ( -2.775 1.832 -0.566) 3.373 7.692 ( 2.336 0.639 1.260) 2.730 7.725 ( 1.941 1.669 -2.187) 3.367 ======================= Grid point 441 (76/84) ======================= q-point: ( 0.38 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( -2.687 -1.137 8.671) 9.148 2.222 ( -2.476 -1.542 -3.723) 4.730 2.322 ( 0.937 0.075 3.583) 3.704 2.376 ( -1.025 -0.430 -2.385) 2.631 3.499 ( -2.052 -0.330 8.748) 8.992 3.609 ( 0.375 -0.160 -0.257) 0.482 3.917 ( -5.240 -3.839 -1.756) 6.729 3.983 ( -3.269 -2.679 -6.960) 8.143 4.246 ( -0.859 1.513 -0.326) 1.771 4.256 ( -0.020 -0.635 -0.812) 1.031 5.112 ( -0.656 0.171 -0.506) 0.847 5.138 ( -0.508 -0.526 -2.729) 2.826 5.368 ( 3.557 -1.210 7.742) 8.606 5.449 ( -0.947 1.345 -0.584) 1.745 5.714 ( 13.642 8.513 2.930) 16.345 5.836 ( 12.415 7.903 -8.876) 17.186 6.400 ( -13.460 -8.698 3.028) 16.310 6.459 ( -12.439 -6.600 -2.393) 14.284 6.706 ( 6.297 3.259 6.877) 9.877 6.858 ( 4.865 2.807 -8.501) 10.189 7.122 ( -1.645 -3.119 3.242) 4.790 7.172 ( -2.821 0.912 -1.839) 3.489 7.714 ( 0.519 -0.415 2.021) 2.128 7.757 ( 0.499 0.807 -2.336) 2.522 ======================= Grid point 442 (77/84) ======================= q-point: (-0.50 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 0.000 0.000 8.968) 8.968 2.192 ( 0.000 0.000 -3.162) 3.162 2.332 ( -0.000 0.000 2.190) 2.190 2.363 ( 0.000 0.000 -1.379) 1.379 3.477 ( 0.000 0.000 9.322) 9.322 3.612 ( 0.000 0.000 -0.927) 0.927 3.850 ( -0.000 0.000 -1.930) 1.930 3.942 ( 0.000 -0.000 -8.430) 8.430 4.247 ( 0.000 0.000 -0.118) 0.118 4.252 ( 0.000 -0.000 -0.185) 0.185 5.107 ( 0.000 0.000 -0.998) 0.998 5.131 ( 0.000 0.000 -2.892) 2.892 5.400 ( 0.000 0.000 5.961) 5.961 5.440 ( 0.000 0.000 1.393) 1.393 6.037 ( -0.000 -0.000 2.961) 2.961 6.070 ( 0.000 0.000 3.324) 3.324 6.139 ( 0.000 0.000 -6.361) 6.361 6.156 ( -0.000 -0.000 -4.849) 4.849 6.799 ( 0.000 -0.000 6.523) 6.523 6.927 ( -0.000 0.000 -6.221) 6.221 7.086 ( 0.000 0.000 2.930) 2.930 7.144 ( -0.000 0.000 -2.966) 2.966 7.714 ( 0.000 -0.000 2.507) 2.507 7.764 ( -0.000 0.000 -2.551) 2.551 ======================= Grid point 448 (78/84) ======================= q-point: ( 0.12 0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( -1.460 -2.893 8.459) 9.059 2.289 ( 0.069 0.515 6.529) 6.549 2.331 ( -1.931 -3.430 -5.574) 6.824 2.399 ( -0.859 -1.429 -4.926) 5.200 3.544 ( -0.085 -0.639 7.654) 7.682 3.606 ( 0.029 0.296 1.338) 1.371 4.130 ( -4.388 -5.466 0.515) 7.028 4.183 ( -4.417 -5.870 -4.879) 8.819 4.199 ( -1.158 -4.529 1.956) 5.067 4.264 ( -0.118 -1.560 -3.989) 4.285 5.149 ( 0.733 0.875 4.154) 4.308 5.204 ( 2.218 2.886 -2.056) 4.180 5.312 ( -0.576 4.347 4.550) 6.319 5.330 ( 1.926 2.693 4.508) 5.593 5.461 ( 5.042 2.288 -7.105) 9.008 5.489 ( 1.930 6.482 -8.835) 11.127 6.411 ( 4.901 8.255 3.335) 10.163 6.492 ( 4.905 8.939 -4.608) 11.189 6.867 ( -7.321 -12.866 3.952) 15.321 6.948 ( -6.186 -10.739 -4.327) 13.127 7.167 ( -2.046 -1.436 4.950) 5.545 7.237 ( 0.574 -1.192 -2.278) 2.634 7.675 ( 1.138 2.864 1.343) 3.362 7.711 ( 1.794 2.439 -2.404) 3.867 ======================= Grid point 449 (79/84) ======================= q-point: ( 0.25 0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( -2.324 -1.265 8.202) 8.618 2.251 ( -2.551 -2.167 -2.569) 4.219 2.302 ( 0.368 -0.510 3.155) 3.217 2.366 ( -0.379 -2.751 -2.991) 4.082 3.534 ( -0.817 0.120 8.144) 8.185 3.611 ( -0.075 1.023 1.251) 1.618 3.983 ( -7.001 -4.067 -2.227) 8.397 4.017 ( -5.372 -4.678 -5.896) 9.247 4.162 ( 2.711 -7.593 2.784) 8.530 4.255 ( 0.720 -1.614 -5.917) 6.175 5.179 ( -0.726 4.058 4.469) 6.080 5.238 ( -4.673 8.686 -2.422) 10.157 5.333 ( 0.066 2.973 8.405) 8.916 5.468 ( 4.388 3.228 -3.878) 6.686 5.555 ( 7.967 4.546 1.269) 9.260 5.674 ( 12.202 3.645 -9.586) 15.940 6.482 ( -7.602 -9.034 3.369) 12.278 6.545 ( -3.798 -5.444 -2.623) 7.137 6.676 ( -0.332 1.219 6.731) 6.849 6.828 ( 2.413 3.124 -8.623) 9.484 7.122 ( -1.493 -1.898 5.859) 6.337 7.218 ( -1.520 -0.850 -3.973) 4.338 7.704 ( 0.383 0.647 2.303) 2.423 7.752 ( 0.960 0.670 -2.537) 2.794 ======================= Grid point 450 (80/84) ======================= q-point: ( 0.38 0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( -2.217 0.735 8.228) 8.553 2.204 ( -1.246 -0.075 -2.154) 2.489 2.306 ( 1.418 -1.667 1.879) 2.884 2.338 ( 0.705 -3.232 -1.261) 3.541 3.515 ( -2.468 2.050 8.948) 9.506 3.625 ( -0.069 1.746 1.121) 2.076 3.858 ( -2.707 -2.094 -3.132) 4.640 3.932 ( -0.533 -2.643 -7.863) 8.313 4.137 ( 3.713 -8.466 3.747) 9.975 4.251 ( 0.770 -1.805 -7.058) 7.325 5.193 ( -2.913 4.936 2.977) 6.458 5.238 ( -6.349 11.047 -1.702) 12.855 5.372 ( 1.694 1.283 9.066) 9.312 5.501 ( -2.897 5.110 -4.801) 7.586 5.838 ( 16.893 3.971 3.899) 17.786 5.955 ( 15.547 3.985 -7.949) 17.910 6.171 ( -12.051 -13.692 3.669) 18.606 6.268 ( -12.038 -12.290 -5.959) 18.206 6.789 ( 3.186 4.233 8.124) 9.699 6.937 ( 1.829 4.700 -6.936) 8.576 7.085 ( -0.509 -0.393 4.524) 4.569 7.171 ( -2.583 -1.175 -4.222) 5.087 7.711 ( 0.250 0.168 2.489) 2.507 7.760 ( 0.169 -0.513 -2.519) 2.576 ======================= Grid point 451 (81/84) ======================= q-point: (-0.50 0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 0.135 1.852 8.276) 8.482 2.208 ( 0.761 1.389 -3.127) 3.506 2.315 ( 0.901 -1.571 1.813) 2.563 2.332 ( 2.545 -2.632 -0.208) 3.667 3.502 ( -1.208 2.312 9.067) 9.435 3.632 ( -1.240 1.520 -0.653) 2.068 3.868 ( 3.944 1.914 -1.696) 4.700 3.943 ( 3.164 -0.180 -6.668) 7.382 4.126 ( 4.768 -8.198 3.203) 10.010 4.245 ( 0.725 -1.934 -7.752) 8.022 5.183 ( -3.468 4.465 3.807) 6.816 5.241 ( -6.073 10.899 -1.582) 12.577 5.405 ( 1.043 -0.075 7.157) 7.233 5.490 ( -4.763 6.165 -2.070) 8.061 5.824 ( -11.800 -13.081 1.987) 17.729 5.939 ( -11.281 -12.102 -8.380) 18.546 6.182 ( 17.895 3.570 3.868) 18.653 6.274 ( 15.843 4.227 -5.000) 17.142 6.791 ( -5.051 -0.570 8.003) 9.481 6.936 ( -4.821 0.700 -6.462) 8.093 7.122 ( 1.617 2.394 0.345) 2.909 7.131 ( 0.830 -0.604 -0.432) 1.114 7.720 ( 0.301 0.382 1.543) 1.618 7.754 ( -0.051 -0.814 -1.925) 2.091 ======================= Grid point 452 (82/84) ======================= q-point: (-0.38 0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( 2.516 1.680 8.198) 8.739 2.254 ( 2.998 1.152 -3.982) 5.115 2.307 ( -0.055 -0.998 3.820) 3.949 2.365 ( 2.784 -0.951 -2.181) 3.662 3.521 ( 0.828 1.446 8.321) 8.486 3.618 ( -1.130 0.269 -0.024) 1.162 4.007 ( 7.018 4.410 -1.553) 8.433 4.026 ( 6.151 1.302 -3.158) 7.036 4.144 ( 5.629 -6.087 1.274) 8.388 4.243 ( 1.015 -1.018 -7.077) 7.221 5.167 ( -2.645 2.923 5.247) 6.563 5.239 ( -5.636 8.472 -1.800) 10.334 5.390 ( -2.082 -1.933 5.971) 6.612 5.454 ( -5.707 1.706 4.039) 7.197 5.535 ( -8.249 -5.849 -4.436) 11.043 5.662 ( -8.480 -8.242 -10.710) 15.955 6.495 ( 11.726 1.225 2.713) 12.098 6.532 ( 6.272 1.433 0.184) 6.436 6.683 ( -1.232 0.384 5.215) 5.372 6.828 ( -3.767 -0.518 -8.818) 9.603 7.141 ( 2.267 -1.485 3.709) 4.594 7.193 ( 1.759 3.013 -1.571) 3.827 7.716 ( -0.885 -0.694 1.045) 1.535 7.742 ( -0.970 0.030 -1.728) 1.982 ======================= Grid point 457 (83/84) ======================= q-point: ( 0.25 0.25 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 418 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( 0.520 -0.277 7.313) 7.337 2.224 ( -0.968 -0.462 -1.191) 1.603 2.286 ( -1.029 -0.964 0.461) 1.483 2.299 ( -1.570 -3.579 0.244) 3.916 3.546 ( 1.991 1.299 8.499) 8.825 3.643 ( 0.190 1.770 1.794) 2.528 3.903 ( -3.927 -5.457 -6.251) 9.180 3.924 ( -3.447 -3.291 -4.716) 6.705 4.023 ( -1.216 -4.861 6.966) 8.581 4.225 ( -0.063 -0.934 -12.421) 12.457 5.244 ( 2.559 2.526 10.055) 10.679 5.351 ( -1.107 0.866 3.058) 3.366 5.485 ( 4.451 9.211 2.373) 10.502 5.577 ( 3.231 8.457 4.667) 10.185 5.658 ( 5.040 6.237 -8.385) 11.602 5.744 ( 5.552 5.772 -9.573) 12.482 6.210 ( -9.671 -15.918 4.144) 19.081 6.314 ( -8.837 -14.839 -6.165) 18.338 6.783 ( 3.241 5.832 9.292) 11.439 6.946 ( 3.750 6.343 -7.408) 10.448 7.101 ( -1.608 -0.162 4.119) 4.425 7.176 ( -0.190 -3.271 -3.384) 4.710 7.716 ( -0.395 0.583 1.486) 1.644 7.750 ( 0.178 -0.678 -1.860) 1.988 ======================= Grid point 458 (84/84) ======================= q-point: ( 0.38 0.25 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.128 ( -1.565 2.086 6.526) 7.027 2.220 ( -0.080 1.456 0.034) 1.459 2.255 ( 1.462 -3.446 2.043) 4.264 2.274 ( 1.373 -2.161 -1.342) 2.891 3.577 ( -2.989 3.728 8.388) 9.654 3.653 ( 0.807 -0.003 4.736) 4.804 3.835 ( -0.124 -0.064 -6.877) 6.878 3.878 ( 2.213 -2.442 -7.473) 8.168 3.985 ( 2.433 -5.112 8.015) 9.813 4.219 ( 0.387 -0.909 -14.403) 14.437 5.279 ( -2.484 3.300 9.579) 10.431 5.343 ( 1.295 -1.018 6.258) 6.471 5.543 ( -8.587 15.221 2.817) 17.702 5.686 ( -6.229 12.905 -8.279) 16.549 5.849 ( 0.984 -10.048 2.122) 10.316 5.902 ( 7.389 -4.992 4.761) 10.108 5.965 ( 1.755 -9.117 -8.581) 12.643 6.037 ( 4.809 -4.326 -7.963) 10.259 6.848 ( -0.807 1.457 10.965) 11.091 7.024 ( -2.477 3.516 -6.211) 7.555 7.103 ( 2.468 1.648 0.600) 3.027 7.127 ( -1.330 -3.005 -1.893) 3.792 7.720 ( -0.024 0.702 0.807) 1.070 7.741 ( 0.299 -1.082 -1.305) 1.721 =================== 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 3/19968 10.0 506.425 506.425 661.969 0.000 -0.000 -0.000 3/19968 20.0 119.787 119.787 210.195 0.000 -0.000 -0.000 3/19968 30.0 49.787 49.787 96.684 0.000 -0.000 -0.000 3/19968 40.0 25.835 25.835 52.962 0.000 -0.000 -0.000 3/19968 50.0 15.701 15.701 33.135 0.000 -0.000 -0.000 3/19968 60.0 10.768 10.768 23.050 0.000 -0.000 -0.000 3/19968 70.0 8.054 8.054 17.354 0.000 -0.000 -0.000 3/19968 80.0 6.406 6.406 13.833 0.000 -0.000 -0.000 3/19968 90.0 5.321 5.321 11.490 0.000 -0.000 -0.000 3/19968 100.0 4.560 4.560 9.836 0.000 -0.000 -0.000 3/19968 110.0 3.999 3.999 8.612 0.000 -0.000 -0.000 3/19968 120.0 3.569 3.569 7.671 0.000 -0.000 -0.000 3/19968 130.0 3.228 3.228 6.924 0.000 -0.000 -0.000 3/19968 140.0 2.951 2.951 6.317 0.000 -0.000 -0.000 3/19968 150.0 2.720 2.720 5.813 0.000 -0.000 -0.000 3/19968 160.0 2.525 2.525 5.388 0.000 -0.000 -0.000 3/19968 170.0 2.358 2.358 5.024 0.000 -0.000 -0.000 3/19968 180.0 2.213 2.213 4.708 0.000 -0.000 -0.000 3/19968 190.0 2.086 2.086 4.432 0.000 -0.000 -0.000 3/19968 200.0 1.973 1.973 4.187 0.000 -0.000 -0.000 3/19968 210.0 1.873 1.873 3.969 0.000 -0.000 -0.000 3/19968 220.0 1.782 1.782 3.774 0.000 -0.000 -0.000 3/19968 230.0 1.700 1.700 3.597 0.000 -0.000 -0.000 3/19968 240.0 1.626 1.626 3.437 0.000 -0.000 -0.000 3/19968 250.0 1.558 1.558 3.291 0.000 -0.000 -0.000 3/19968 260.0 1.496 1.496 3.158 0.000 -0.000 -0.000 3/19968 270.0 1.438 1.438 3.035 0.000 -0.000 -0.000 3/19968 280.0 1.385 1.385 2.921 0.000 -0.000 -0.000 3/19968 290.0 1.336 1.336 2.816 0.000 -0.000 -0.000 3/19968 300.0 1.291 1.291 2.718 0.000 -0.000 -0.000 3/19968 310.0 1.248 1.248 2.627 0.000 -0.000 -0.000 3/19968 320.0 1.208 1.208 2.543 0.000 -0.000 -0.000 3/19968 330.0 1.171 1.171 2.463 0.000 -0.000 -0.000 3/19968 340.0 1.136 1.136 2.388 0.000 -0.000 -0.000 3/19968 350.0 1.103 1.103 2.318 0.000 -0.000 -0.000 3/19968 360.0 1.072 1.072 2.252 0.000 -0.000 -0.000 3/19968 370.0 1.042 1.042 2.190 0.000 -0.000 -0.000 3/19968 380.0 1.015 1.015 2.131 0.000 -0.000 -0.000 3/19968 390.0 0.988 0.988 2.075 0.000 -0.000 -0.000 3/19968 400.0 0.963 0.963 2.022 0.000 -0.000 -0.000 3/19968 410.0 0.940 0.940 1.972 0.000 -0.000 -0.000 3/19968 420.0 0.917 0.917 1.924 0.000 -0.000 -0.000 3/19968 430.0 0.896 0.896 1.879 0.000 -0.000 -0.000 3/19968 440.0 0.875 0.875 1.835 0.000 -0.000 -0.000 3/19968 450.0 0.855 0.855 1.794 0.000 -0.000 -0.000 3/19968 460.0 0.837 0.837 1.755 0.000 -0.000 -0.000 3/19968 470.0 0.819 0.819 1.717 0.000 -0.000 -0.000 3/19968 480.0 0.802 0.802 1.681 0.000 -0.000 -0.000 3/19968 490.0 0.785 0.785 1.646 0.000 -0.000 -0.000 3/19968 500.0 0.769 0.769 1.613 0.000 -0.000 -0.000 3/19968 510.0 0.754 0.754 1.581 0.000 -0.000 -0.000 3/19968 520.0 0.740 0.740 1.550 0.000 -0.000 -0.000 3/19968 530.0 0.726 0.726 1.520 0.000 -0.000 -0.000 3/19968 540.0 0.712 0.712 1.492 0.000 -0.000 -0.000 3/19968 550.0 0.699 0.699 1.465 0.000 -0.000 -0.000 3/19968 560.0 0.687 0.687 1.438 0.000 -0.000 -0.000 3/19968 570.0 0.675 0.675 1.413 0.000 -0.000 -0.000 3/19968 580.0 0.663 0.663 1.388 0.000 -0.000 -0.000 3/19968 590.0 0.652 0.652 1.365 0.000 -0.000 -0.000 3/19968 600.0 0.641 0.641 1.342 0.000 -0.000 -0.000 3/19968 610.0 0.630 0.630 1.320 0.000 -0.000 -0.000 3/19968 620.0 0.620 0.620 1.298 0.000 -0.000 -0.000 3/19968 630.0 0.610 0.610 1.277 0.000 -0.000 -0.000 3/19968 640.0 0.601 0.601 1.257 0.000 -0.000 -0.000 3/19968 650.0 0.592 0.592 1.238 0.000 -0.000 -0.000 3/19968 660.0 0.583 0.583 1.219 0.000 -0.000 -0.000 3/19968 670.0 0.574 0.574 1.201 0.000 -0.000 -0.000 3/19968 680.0 0.566 0.566 1.183 0.000 -0.000 -0.000 3/19968 690.0 0.557 0.557 1.166 0.000 -0.000 -0.000 3/19968 700.0 0.549 0.549 1.149 0.000 -0.000 -0.000 3/19968 710.0 0.542 0.542 1.133 0.000 -0.000 -0.000 3/19968 720.0 0.534 0.534 1.117 0.000 -0.000 -0.000 3/19968 730.0 0.527 0.527 1.102 0.000 -0.000 -0.000 3/19968 740.0 0.520 0.520 1.087 0.000 -0.000 -0.000 3/19968 750.0 0.513 0.513 1.072 0.000 -0.000 -0.000 3/19968 760.0 0.506 0.506 1.058 0.000 -0.000 -0.000 3/19968 770.0 0.499 0.499 1.044 0.000 -0.000 -0.000 3/19968 780.0 0.493 0.493 1.031 0.000 -0.000 -0.000 3/19968 790.0 0.487 0.487 1.018 0.000 -0.000 -0.000 3/19968 800.0 0.481 0.481 1.005 0.000 -0.000 -0.000 3/19968 810.0 0.475 0.475 0.993 0.000 -0.000 -0.000 3/19968 820.0 0.469 0.469 0.980 0.000 -0.000 -0.000 3/19968 830.0 0.463 0.463 0.969 0.000 -0.000 -0.000 3/19968 840.0 0.458 0.458 0.957 0.000 -0.000 -0.000 3/19968 850.0 0.452 0.452 0.946 0.000 -0.000 -0.000 3/19968 860.0 0.447 0.447 0.935 0.000 -0.000 -0.000 3/19968 870.0 0.442 0.442 0.924 0.000 -0.000 -0.000 3/19968 880.0 0.437 0.437 0.913 0.000 -0.000 -0.000 3/19968 890.0 0.432 0.432 0.903 0.000 -0.000 -0.000 3/19968 900.0 0.427 0.427 0.893 0.000 -0.000 -0.000 3/19968 910.0 0.423 0.423 0.883 0.000 -0.000 -0.000 3/19968 920.0 0.418 0.418 0.874 0.000 -0.000 -0.000 3/19968 930.0 0.414 0.414 0.864 0.000 -0.000 -0.000 3/19968 940.0 0.409 0.409 0.855 0.000 -0.000 -0.000 3/19968 950.0 0.405 0.405 0.846 0.000 -0.000 -0.000 3/19968 960.0 0.401 0.401 0.837 0.000 -0.000 -0.000 3/19968 970.0 0.397 0.397 0.829 0.000 -0.000 -0.000 3/19968 980.0 0.393 0.393 0.820 0.000 -0.000 -0.000 3/19968 990.0 0.389 0.389 0.812 0.000 -0.000 -0.000 3/19968 1000.0 0.385 0.385 0.804 0.000 -0.000 -0.000 3/19968 Thermal conductivity related properties were written into "kappa-m8813.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:57:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|