----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:16:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.517066107369958 0.000000000000000 0.000000000000000 b -3.758533053684979 6.509970210909386 0.000000000000000 c 0.000000000000000 0.000000000000000 5.370988490000000 Atomic positions (fractional): *1 N 0.40116159474014 0.09356303201546 0.25000000000000 14.007 2 N 0.09356303201546 0.69240143727532 0.75000000000000 14.007 3 N 0.30759856272468 0.40116159474014 0.75000000000000 14.007 4 N 0.69240143727532 0.59883840525986 0.25000000000000 14.007 5 N 0.90643696798454 0.30759856272468 0.25000000000000 14.007 6 N 0.59883840525986 0.90643696798454 0.75000000000000 14.007 *7 Ga 0.33333333333333 0.66666666666667 0.75000000000000 69.723 8 Ga 0.66666666666667 0.33333333333333 0.25000000000000 69.723 *9 Sr 0.28563901938010 0.35772219447481 0.25000000000000 87.620 10 Sr 0.35772219447481 0.07208317509471 0.75000000000000 87.620 11 Sr 0.92791682490529 0.28563901938010 0.75000000000000 87.620 12 Sr 0.07208317509471 0.71436098061991 0.25000000000000 87.620 13 Sr 0.64227780552519 0.92791682490529 0.25000000000000 87.620 14 Sr 0.71436098061991 0.64227780552519 0.75000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.517066107369958 0.000000000000000 0.000000000000000 b -3.758533053684979 6.509970210909386 0.000000000000000 c 0.000000000000000 0.000000000000000 5.370988490000000 Atomic positions (fractional): *1 N 0.40116159474014 0.09356303201546 0.25000000000000 14.007 > 1 2 N 0.09356303201546 0.69240143727532 0.75000000000000 14.007 > 2 3 N 0.30759856272468 0.40116159474014 0.75000000000000 14.007 > 3 4 N 0.69240143727532 0.59883840525986 0.25000000000000 14.007 > 4 5 N 0.90643696798454 0.30759856272468 0.25000000000000 14.007 > 5 6 N 0.59883840525986 0.90643696798454 0.75000000000000 14.007 > 6 *7 Ga 0.33333333333333 0.66666666666667 0.75000000000000 69.723 > 7 8 Ga 0.66666666666667 0.33333333333333 0.25000000000000 69.723 > 8 *9 Sr 0.28563901938010 0.35772219447481 0.25000000000000 87.620 > 9 10 Sr 0.35772219447481 0.07208317509471 0.75000000000000 87.620 > 10 11 Sr 0.92791682490529 0.28563901938010 0.75000000000000 87.620 > 11 12 Sr 0.07208317509471 0.71436098061991 0.25000000000000 87.620 > 12 13 Sr 0.64227780552519 0.92791682490529 0.25000000000000 87.620 > 13 14 Sr 0.71436098061991 0.64227780552519 0.75000000000000 87.620 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.034132214739916 0.000000000000000 0.000000000000000 b -7.517066107369958 13.019940421818772 0.000000000000000 c 0.000000000000000 0.000000000000000 10.741976980000000 Atomic positions (fractional): *1 N 0.20058079737007 0.04678151600773 0.12500000000000 14.007 > 1 2 N 0.70058079737007 0.04678151600773 0.12500000000000 14.007 > 1 3 N 0.20058079737007 0.54678151600773 0.12500000000000 14.007 > 1 4 N 0.70058079737007 0.54678151600773 0.12500000000000 14.007 > 1 5 N 0.20058079737007 0.04678151600773 0.62500000000000 14.007 > 1 6 N 0.70058079737007 0.04678151600773 0.62500000000000 14.007 > 1 7 N 0.20058079737007 0.54678151600773 0.62500000000000 14.007 > 1 8 N 0.70058079737007 0.54678151600773 0.62500000000000 14.007 > 1 9 N 0.04678151600773 0.34620071863766 0.37500000000000 14.007 > 2 10 N 0.54678151600773 0.34620071863766 0.37500000000000 14.007 > 2 11 N 0.04678151600773 0.84620071863766 0.37500000000000 14.007 > 2 12 N 0.54678151600773 0.84620071863766 0.37500000000000 14.007 > 2 13 N 0.04678151600773 0.34620071863766 0.87500000000000 14.007 > 2 14 N 0.54678151600773 0.34620071863766 0.87500000000000 14.007 > 2 15 N 0.04678151600773 0.84620071863766 0.87500000000000 14.007 > 2 16 N 0.54678151600773 0.84620071863766 0.87500000000000 14.007 > 2 17 N 0.15379928136234 0.20058079737007 0.37500000000000 14.007 > 3 18 N 0.65379928136234 0.20058079737007 0.37500000000000 14.007 > 3 19 N 0.15379928136234 0.70058079737007 0.37500000000000 14.007 > 3 20 N 0.65379928136234 0.70058079737007 0.37500000000000 14.007 > 3 21 N 0.15379928136234 0.20058079737007 0.87500000000000 14.007 > 3 22 N 0.65379928136234 0.20058079737007 0.87500000000000 14.007 > 3 23 N 0.15379928136234 0.70058079737007 0.87500000000000 14.007 > 3 24 N 0.65379928136234 0.70058079737007 0.87500000000000 14.007 > 3 25 N 0.34620071863766 0.29941920262993 0.12500000000000 14.007 > 4 26 N 0.84620071863766 0.29941920262993 0.12500000000000 14.007 > 4 27 N 0.34620071863766 0.79941920262993 0.12500000000000 14.007 > 4 28 N 0.84620071863766 0.79941920262993 0.12500000000000 14.007 > 4 29 N 0.34620071863766 0.29941920262993 0.62500000000000 14.007 > 4 30 N 0.84620071863766 0.29941920262993 0.62500000000000 14.007 > 4 31 N 0.34620071863766 0.79941920262993 0.62500000000000 14.007 > 4 32 N 0.84620071863766 0.79941920262993 0.62500000000000 14.007 > 4 33 N 0.45321848399227 0.15379928136234 0.12500000000000 14.007 > 5 34 N 0.95321848399227 0.15379928136234 0.12500000000000 14.007 > 5 35 N 0.45321848399227 0.65379928136234 0.12500000000000 14.007 > 5 36 N 0.95321848399227 0.65379928136234 0.12500000000000 14.007 > 5 37 N 0.45321848399227 0.15379928136234 0.62500000000000 14.007 > 5 38 N 0.95321848399227 0.15379928136234 0.62500000000000 14.007 > 5 39 N 0.45321848399227 0.65379928136234 0.62500000000000 14.007 > 5 40 N 0.95321848399227 0.65379928136234 0.62500000000000 14.007 > 5 41 N 0.29941920262993 0.45321848399227 0.37500000000000 14.007 > 6 42 N 0.79941920262993 0.45321848399227 0.37500000000000 14.007 > 6 43 N 0.29941920262993 0.95321848399227 0.37500000000000 14.007 > 6 44 N 0.79941920262993 0.95321848399227 0.37500000000000 14.007 > 6 45 N 0.29941920262993 0.45321848399227 0.87500000000000 14.007 > 6 46 N 0.79941920262993 0.45321848399227 0.87500000000000 14.007 > 6 47 N 0.29941920262993 0.95321848399227 0.87500000000000 14.007 > 6 48 N 0.79941920262993 0.95321848399227 0.87500000000000 14.007 > 6 *49 Ga 0.16666666666667 0.33333333333333 0.37500000000000 69.723 > 7 50 Ga 0.66666666666667 0.33333333333333 0.37500000000000 69.723 > 7 51 Ga 0.16666666666667 0.83333333333333 0.37500000000000 69.723 > 7 52 Ga 0.66666666666667 0.83333333333333 0.37500000000000 69.723 > 7 53 Ga 0.16666666666667 0.33333333333333 0.87500000000000 69.723 > 7 54 Ga 0.66666666666667 0.33333333333333 0.87500000000000 69.723 > 7 55 Ga 0.16666666666667 0.83333333333333 0.87500000000000 69.723 > 7 56 Ga 0.66666666666667 0.83333333333333 0.87500000000000 69.723 > 7 57 Ga 0.33333333333333 0.16666666666667 0.12500000000000 69.723 > 8 58 Ga 0.83333333333333 0.16666666666667 0.12500000000000 69.723 > 8 59 Ga 0.33333333333333 0.66666666666667 0.12500000000000 69.723 > 8 60 Ga 0.83333333333333 0.66666666666667 0.12500000000000 69.723 > 8 61 Ga 0.33333333333333 0.16666666666667 0.62500000000000 69.723 > 8 62 Ga 0.83333333333333 0.16666666666667 0.62500000000000 69.723 > 8 63 Ga 0.33333333333333 0.66666666666667 0.62500000000000 69.723 > 8 64 Ga 0.83333333333333 0.66666666666667 0.62500000000000 69.723 > 8 *65 Sr 0.14281950969005 0.17886109723741 0.12500000000000 87.620 > 9 66 Sr 0.64281950969005 0.17886109723741 0.12500000000000 87.620 > 9 67 Sr 0.14281950969005 0.67886109723740 0.12500000000000 87.620 > 9 68 Sr 0.64281950969005 0.67886109723740 0.12500000000000 87.620 > 9 69 Sr 0.14281950969005 0.17886109723741 0.62500000000000 87.620 > 9 70 Sr 0.64281950969005 0.17886109723741 0.62500000000000 87.620 > 9 71 Sr 0.14281950969005 0.67886109723740 0.62500000000000 87.620 > 9 72 Sr 0.64281950969005 0.67886109723740 0.62500000000000 87.620 > 9 73 Sr 0.17886109723741 0.03604158754736 0.37500000000000 87.620 > 10 74 Sr 0.67886109723740 0.03604158754736 0.37500000000000 87.620 > 10 75 Sr 0.17886109723741 0.53604158754736 0.37500000000000 87.620 > 10 76 Sr 0.67886109723740 0.53604158754736 0.37500000000000 87.620 > 10 77 Sr 0.17886109723741 0.03604158754736 0.87500000000000 87.620 > 10 78 Sr 0.67886109723740 0.03604158754736 0.87500000000000 87.620 > 10 79 Sr 0.17886109723741 0.53604158754736 0.87500000000000 87.620 > 10 80 Sr 0.67886109723740 0.53604158754736 0.87500000000000 87.620 > 10 81 Sr 0.46395841245264 0.14281950969005 0.37500000000000 87.620 > 11 82 Sr 0.96395841245264 0.14281950969005 0.37500000000000 87.620 > 11 83 Sr 0.46395841245264 0.64281950969005 0.37500000000000 87.620 > 11 84 Sr 0.96395841245264 0.64281950969005 0.37500000000000 87.620 > 11 85 Sr 0.46395841245264 0.14281950969005 0.87500000000000 87.620 > 11 86 Sr 0.96395841245264 0.14281950969005 0.87500000000000 87.620 > 11 87 Sr 0.46395841245264 0.64281950969005 0.87500000000000 87.620 > 11 88 Sr 0.96395841245264 0.64281950969005 0.87500000000000 87.620 > 11 89 Sr 0.03604158754736 0.35718049030995 0.12500000000000 87.620 > 12 90 Sr 0.53604158754736 0.35718049030995 0.12500000000000 87.620 > 12 91 Sr 0.03604158754736 0.85718049030995 0.12500000000000 87.620 > 12 92 Sr 0.53604158754736 0.85718049030995 0.12500000000000 87.620 > 12 93 Sr 0.03604158754736 0.35718049030995 0.62500000000000 87.620 > 12 94 Sr 0.53604158754736 0.35718049030995 0.62500000000000 87.620 > 12 95 Sr 0.03604158754736 0.85718049030995 0.62500000000000 87.620 > 12 96 Sr 0.53604158754736 0.85718049030995 0.62500000000000 87.620 > 12 97 Sr 0.32113890276259 0.46395841245264 0.12500000000000 87.620 > 13 98 Sr 0.82113890276260 0.46395841245264 0.12500000000000 87.620 > 13 99 Sr 0.32113890276259 0.96395841245264 0.12500000000000 87.620 > 13 100 Sr 0.82113890276260 0.96395841245264 0.12500000000000 87.620 > 13 101 Sr 0.32113890276259 0.46395841245264 0.62500000000000 87.620 > 13 102 Sr 0.82113890276260 0.46395841245264 0.62500000000000 87.620 > 13 103 Sr 0.32113890276259 0.96395841245264 0.62500000000000 87.620 > 13 104 Sr 0.82113890276260 0.96395841245264 0.62500000000000 87.620 > 13 105 Sr 0.35718049030995 0.32113890276259 0.37500000000000 87.620 > 14 106 Sr 0.85718049030995 0.32113890276259 0.37500000000000 87.620 > 14 107 Sr 0.35718049030995 0.82113890276260 0.37500000000000 87.620 > 14 108 Sr 0.85718049030995 0.82113890276260 0.37500000000000 87.620 > 14 109 Sr 0.35718049030995 0.32113890276259 0.87500000000000 87.620 > 14 110 Sr 0.85718049030995 0.32113890276259 0.87500000000000 87.620 > 14 111 Sr 0.35718049030995 0.82113890276260 0.87500000000000 87.620 > 14 112 Sr 0.85718049030995 0.82113890276260 0.87500000000000 87.620 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4333008 0.0000009 0.0000000 -0.0000009 9.4333008 0.0000000 0.0000000 0.0000000 5.1901841 -------------------------- Born effective charges -------------------------- 1 N -2.9274666 -0.1101597 0.0000000 0.0757407 -3.3297776 0.0000000 0.0000000 0.0000000 -2.2116458 2 N -3.2441037 -0.2585512 0.0000000 -0.0726509 -3.0131404 0.0000000 0.0000000 0.0000000 -2.2116458 3 N -3.2142960 0.0898604 0.0000000 0.2757607 -3.0429482 0.0000000 0.0000000 0.0000000 -2.2116458 4 N -3.2142960 0.0898604 0.0000000 0.2757607 -3.0429482 0.0000000 0.0000000 0.0000000 -2.2116458 5 N -3.2441037 -0.2585512 0.0000000 -0.0726509 -3.0131404 0.0000000 0.0000000 0.0000000 -2.2116458 6 N -2.9274666 -0.1101597 0.0000000 0.0757407 -3.3297776 0.0000000 0.0000000 0.0000000 -2.2116458 7 Ga 2.4889825 0.2016064 0.0000000 -0.2016064 2.4889825 0.0000000 0.0000000 0.0000000 -0.2749646 8 Ga 2.4889825 0.2016064 0.0000000 -0.2016064 2.4889825 0.0000000 0.0000000 0.0000000 -0.2749646 9 Sr 3.1222668 -0.0649242 0.0000000 -0.1164203 1.4756557 0.0000000 0.0000000 0.0000000 2.3033007 10 Sr 1.8087840 -0.6419194 0.0000000 -0.6934155 2.7891385 0.0000000 0.0000000 0.0000000 2.3033007 11 Sr 1.9658329 0.7840877 0.0000000 0.7325916 2.6320896 0.0000000 0.0000000 0.0000000 2.3033007 12 Sr 1.9658329 0.7840877 0.0000000 0.7325916 2.6320896 0.0000000 0.0000000 0.0000000 2.3033007 13 Sr 1.8087840 -0.6419194 0.0000000 -0.6934155 2.7891385 0.0000000 0.0000000 0.0000000 2.3033007 14 Sr 3.1222668 -0.0649242 0.0000000 -0.1164203 1.4756557 0.0000000 0.0000000 0.0000000 2.3033007 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 664 Number of blocks in projector: 296 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: 420 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 130 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 114 Use standard eigh solver. Tree of FC basis block matrices: - (664, 652), data: False |-- (114, 111), data: True |-- (130, 130), data: True |-- (420, 411), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.011 Solver_block: 100 / 160 - Time: 0.548 Solver_block: 160 / 160 - Time: 0.378 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.943 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yx) -0.00000000 (yx) Permutation basis: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 664 Number of blocks in projector: 296 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: 420 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 130 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 114 Use standard eigh solver. Tree of FC basis block matrices: - (664, 652), data: False |-- (114, 111), data: True |-- (130, 130), data: True |-- (420, 411), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xy) 0.00000000 (xy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:16:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:16:27]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.517066107369958 0.000000000000000 0.000000000000000 b -3.758533053684979 6.509970210909386 0.000000000000000 c 0.000000000000000 0.000000000000000 5.370988490000000 Atomic positions (fractional): 1 N 0.40116159474014 0.09356303201546 0.25000000000000 14.007 2 N 0.09356303201546 0.69240143727532 0.75000000000000 14.007 3 N 0.30759856272468 0.40116159474014 0.75000000000000 14.007 4 N 0.69240143727532 0.59883840525986 0.25000000000000 14.007 5 N 0.90643696798454 0.30759856272468 0.25000000000000 14.007 6 N 0.59883840525986 0.90643696798454 0.75000000000000 14.007 7 Ga 0.33333333333333 0.66666666666667 0.75000000000000 69.723 8 Ga 0.66666666666667 0.33333333333333 0.25000000000000 69.723 9 Sr 0.28563901938010 0.35772219447481 0.25000000000000 87.620 10 Sr 0.35772219447481 0.07208317509471 0.75000000000000 87.620 11 Sr 0.92791682490529 0.28563901938010 0.75000000000000 87.620 12 Sr 0.07208317509471 0.71436098061991 0.25000000000000 87.620 13 Sr 0.64227780552519 0.92791682490529 0.25000000000000 87.620 14 Sr 0.71436098061991 0.64227780552519 0.75000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.034132214739916 0.000000000000000 0.000000000000000 b -7.517066107369958 13.019940421818772 0.000000000000000 c 0.000000000000000 0.000000000000000 10.741976980000000 Atomic positions (fractional): 1 N 0.20058079737007 0.04678151600773 0.12500000000000 14.007 > 1 2 N 0.70058079737007 0.04678151600773 0.12500000000000 14.007 > 1 3 N 0.20058079737007 0.54678151600773 0.12500000000000 14.007 > 1 4 N 0.70058079737007 0.54678151600773 0.12500000000000 14.007 > 1 5 N 0.20058079737007 0.04678151600773 0.62500000000000 14.007 > 1 6 N 0.70058079737007 0.04678151600773 0.62500000000000 14.007 > 1 7 N 0.20058079737007 0.54678151600773 0.62500000000000 14.007 > 1 8 N 0.70058079737007 0.54678151600773 0.62500000000000 14.007 > 1 9 N 0.04678151600773 0.34620071863766 0.37500000000000 14.007 > 9 10 N 0.54678151600773 0.34620071863766 0.37500000000000 14.007 > 9 11 N 0.04678151600773 0.84620071863766 0.37500000000000 14.007 > 9 12 N 0.54678151600773 0.84620071863766 0.37500000000000 14.007 > 9 13 N 0.04678151600773 0.34620071863766 0.87500000000000 14.007 > 9 14 N 0.54678151600773 0.34620071863766 0.87500000000000 14.007 > 9 15 N 0.04678151600773 0.84620071863766 0.87500000000000 14.007 > 9 16 N 0.54678151600773 0.84620071863766 0.87500000000000 14.007 > 9 17 N 0.15379928136234 0.20058079737007 0.37500000000000 14.007 > 17 18 N 0.65379928136234 0.20058079737007 0.37500000000000 14.007 > 17 19 N 0.15379928136234 0.70058079737007 0.37500000000000 14.007 > 17 20 N 0.65379928136234 0.70058079737007 0.37500000000000 14.007 > 17 21 N 0.15379928136234 0.20058079737007 0.87500000000000 14.007 > 17 22 N 0.65379928136234 0.20058079737007 0.87500000000000 14.007 > 17 23 N 0.15379928136234 0.70058079737007 0.87500000000000 14.007 > 17 24 N 0.65379928136234 0.70058079737007 0.87500000000000 14.007 > 17 25 N 0.34620071863766 0.29941920262993 0.12500000000000 14.007 > 25 26 N 0.84620071863766 0.29941920262993 0.12500000000000 14.007 > 25 27 N 0.34620071863766 0.79941920262993 0.12500000000000 14.007 > 25 28 N 0.84620071863766 0.79941920262993 0.12500000000000 14.007 > 25 29 N 0.34620071863766 0.29941920262993 0.62500000000000 14.007 > 25 30 N 0.84620071863766 0.29941920262993 0.62500000000000 14.007 > 25 31 N 0.34620071863766 0.79941920262993 0.62500000000000 14.007 > 25 32 N 0.84620071863766 0.79941920262993 0.62500000000000 14.007 > 25 33 N 0.45321848399227 0.15379928136234 0.12500000000000 14.007 > 33 34 N 0.95321848399227 0.15379928136234 0.12500000000000 14.007 > 33 35 N 0.45321848399227 0.65379928136234 0.12500000000000 14.007 > 33 36 N 0.95321848399227 0.65379928136234 0.12500000000000 14.007 > 33 37 N 0.45321848399227 0.15379928136234 0.62500000000000 14.007 > 33 38 N 0.95321848399227 0.15379928136234 0.62500000000000 14.007 > 33 39 N 0.45321848399227 0.65379928136234 0.62500000000000 14.007 > 33 40 N 0.95321848399227 0.65379928136234 0.62500000000000 14.007 > 33 41 N 0.29941920262993 0.45321848399227 0.37500000000000 14.007 > 41 42 N 0.79941920262993 0.45321848399227 0.37500000000000 14.007 > 41 43 N 0.29941920262993 0.95321848399227 0.37500000000000 14.007 > 41 44 N 0.79941920262993 0.95321848399227 0.37500000000000 14.007 > 41 45 N 0.29941920262993 0.45321848399227 0.87500000000000 14.007 > 41 46 N 0.79941920262993 0.45321848399227 0.87500000000000 14.007 > 41 47 N 0.29941920262993 0.95321848399227 0.87500000000000 14.007 > 41 48 N 0.79941920262993 0.95321848399227 0.87500000000000 14.007 > 41 49 Ga 0.16666666666667 0.33333333333333 0.37500000000000 69.723 > 49 50 Ga 0.66666666666667 0.33333333333333 0.37500000000000 69.723 > 49 51 Ga 0.16666666666667 0.83333333333333 0.37500000000000 69.723 > 49 52 Ga 0.66666666666667 0.83333333333333 0.37500000000000 69.723 > 49 53 Ga 0.16666666666667 0.33333333333333 0.87500000000000 69.723 > 49 54 Ga 0.66666666666667 0.33333333333333 0.87500000000000 69.723 > 49 55 Ga 0.16666666666667 0.83333333333333 0.87500000000000 69.723 > 49 56 Ga 0.66666666666667 0.83333333333333 0.87500000000000 69.723 > 49 57 Ga 0.33333333333333 0.16666666666667 0.12500000000000 69.723 > 57 58 Ga 0.83333333333333 0.16666666666667 0.12500000000000 69.723 > 57 59 Ga 0.33333333333333 0.66666666666667 0.12500000000000 69.723 > 57 60 Ga 0.83333333333333 0.66666666666667 0.12500000000000 69.723 > 57 61 Ga 0.33333333333333 0.16666666666667 0.62500000000000 69.723 > 57 62 Ga 0.83333333333333 0.16666666666667 0.62500000000000 69.723 > 57 63 Ga 0.33333333333333 0.66666666666667 0.62500000000000 69.723 > 57 64 Ga 0.83333333333333 0.66666666666667 0.62500000000000 69.723 > 57 65 Sr 0.14281950969005 0.17886109723741 0.12500000000000 87.620 > 65 66 Sr 0.64281950969005 0.17886109723741 0.12500000000000 87.620 > 65 67 Sr 0.14281950969005 0.67886109723740 0.12500000000000 87.620 > 65 68 Sr 0.64281950969005 0.67886109723740 0.12500000000000 87.620 > 65 69 Sr 0.14281950969005 0.17886109723741 0.62500000000000 87.620 > 65 70 Sr 0.64281950969005 0.17886109723741 0.62500000000000 87.620 > 65 71 Sr 0.14281950969005 0.67886109723740 0.62500000000000 87.620 > 65 72 Sr 0.64281950969005 0.67886109723740 0.62500000000000 87.620 > 65 73 Sr 0.17886109723741 0.03604158754736 0.37500000000000 87.620 > 73 74 Sr 0.67886109723740 0.03604158754736 0.37500000000000 87.620 > 73 75 Sr 0.17886109723741 0.53604158754736 0.37500000000000 87.620 > 73 76 Sr 0.67886109723740 0.53604158754736 0.37500000000000 87.620 > 73 77 Sr 0.17886109723741 0.03604158754736 0.87500000000000 87.620 > 73 78 Sr 0.67886109723740 0.03604158754736 0.87500000000000 87.620 > 73 79 Sr 0.17886109723741 0.53604158754736 0.87500000000000 87.620 > 73 80 Sr 0.67886109723740 0.53604158754736 0.87500000000000 87.620 > 73 81 Sr 0.46395841245264 0.14281950969005 0.37500000000000 87.620 > 81 82 Sr 0.96395841245264 0.14281950969005 0.37500000000000 87.620 > 81 83 Sr 0.46395841245264 0.64281950969005 0.37500000000000 87.620 > 81 84 Sr 0.96395841245264 0.64281950969005 0.37500000000000 87.620 > 81 85 Sr 0.46395841245264 0.14281950969005 0.87500000000000 87.620 > 81 86 Sr 0.96395841245264 0.14281950969005 0.87500000000000 87.620 > 81 87 Sr 0.46395841245264 0.64281950969005 0.87500000000000 87.620 > 81 88 Sr 0.96395841245264 0.64281950969005 0.87500000000000 87.620 > 81 89 Sr 0.03604158754736 0.35718049030995 0.12500000000000 87.620 > 89 90 Sr 0.53604158754736 0.35718049030995 0.12500000000000 87.620 > 89 91 Sr 0.03604158754736 0.85718049030995 0.12500000000000 87.620 > 89 92 Sr 0.53604158754736 0.85718049030995 0.12500000000000 87.620 > 89 93 Sr 0.03604158754736 0.35718049030995 0.62500000000000 87.620 > 89 94 Sr 0.53604158754736 0.35718049030995 0.62500000000000 87.620 > 89 95 Sr 0.03604158754736 0.85718049030995 0.62500000000000 87.620 > 89 96 Sr 0.53604158754736 0.85718049030995 0.62500000000000 87.620 > 89 97 Sr 0.32113890276259 0.46395841245264 0.12500000000000 87.620 > 97 98 Sr 0.82113890276260 0.46395841245264 0.12500000000000 87.620 > 97 99 Sr 0.32113890276259 0.96395841245264 0.12500000000000 87.620 > 97 100 Sr 0.82113890276260 0.96395841245264 0.12500000000000 87.620 > 97 101 Sr 0.32113890276259 0.46395841245264 0.62500000000000 87.620 > 97 102 Sr 0.82113890276260 0.46395841245264 0.62500000000000 87.620 > 97 103 Sr 0.32113890276259 0.96395841245264 0.62500000000000 87.620 > 97 104 Sr 0.82113890276260 0.96395841245264 0.62500000000000 87.620 > 97 105 Sr 0.35718049030995 0.32113890276259 0.37500000000000 87.620 > 105 106 Sr 0.85718049030995 0.32113890276259 0.37500000000000 87.620 > 105 107 Sr 0.35718049030995 0.82113890276260 0.37500000000000 87.620 > 105 108 Sr 0.85718049030995 0.82113890276260 0.37500000000000 87.620 > 105 109 Sr 0.35718049030995 0.32113890276259 0.87500000000000 87.620 > 105 110 Sr 0.85718049030995 0.32113890276259 0.87500000000000 87.620 > 105 111 Sr 0.35718049030995 0.82113890276260 0.87500000000000 87.620 > 105 112 Sr 0.85718049030995 0.82113890276260 0.87500000000000 87.620 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4333008 0.0000009 0.0000000 -0.0000009 9.4333008 0.0000000 0.0000000 0.0000000 5.1901841 -------------------------- Born effective charges -------------------------- 1 N -2.9274666 -0.1101597 0.0000000 0.0757407 -3.3297776 0.0000000 0.0000000 0.0000000 -2.2116458 2 N -3.2441037 -0.2585512 0.0000000 -0.0726509 -3.0131404 0.0000000 0.0000000 0.0000000 -2.2116458 3 N -3.2142960 0.0898604 0.0000000 0.2757607 -3.0429482 0.0000000 0.0000000 0.0000000 -2.2116458 4 N -3.2142960 0.0898604 0.0000000 0.2757607 -3.0429482 0.0000000 0.0000000 0.0000000 -2.2116458 5 N -3.2441037 -0.2585512 0.0000000 -0.0726509 -3.0131404 0.0000000 0.0000000 0.0000000 -2.2116458 6 N -2.9274666 -0.1101597 0.0000000 0.0757407 -3.3297776 0.0000000 0.0000000 0.0000000 -2.2116458 7 Ga 2.4889825 0.2016064 0.0000000 -0.2016064 2.4889825 0.0000000 0.0000000 0.0000000 -0.2749646 8 Ga 2.4889825 0.2016064 0.0000000 -0.2016064 2.4889825 0.0000000 0.0000000 0.0000000 -0.2749646 9 Sr 3.1222668 -0.0649242 0.0000000 -0.1164203 1.4756557 0.0000000 0.0000000 0.0000000 2.3033007 10 Sr 1.8087840 -0.6419194 0.0000000 -0.6934155 2.7891385 0.0000000 0.0000000 0.0000000 2.3033007 11 Sr 1.9658329 0.7840877 0.0000000 0.7325916 2.6320896 0.0000000 0.0000000 0.0000000 2.3033007 12 Sr 1.9658329 0.7840877 0.0000000 0.7325916 2.6320896 0.0000000 0.0000000 0.0000000 2.3033007 13 Sr 1.8087840 -0.6419194 0.0000000 -0.6934155 2.7891385 0.0000000 0.0000000 0.0000000 2.3033007 14 Sr 3.1222668 -0.0649242 0.0000000 -0.1164203 1.4756557 0.0000000 0.0000000 0.0000000 2.3033007 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 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: -0.00000100 (xxx) -0.00000100 (xxx) -0.00000100 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000209 (yx) 0.00000209 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:16:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:16:38]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.517066107369958 0.000000000000000 0.000000000000000 b -3.758533053684979 6.509970210909386 0.000000000000000 c 0.000000000000000 0.000000000000000 5.370988490000000 Atomic positions (fractional): 1 N 0.40116159474014 0.09356303201546 0.25000000000000 14.007 2 N 0.09356303201546 0.69240143727532 0.75000000000000 14.007 3 N 0.30759856272468 0.40116159474014 0.75000000000000 14.007 4 N 0.69240143727532 0.59883840525986 0.25000000000000 14.007 5 N 0.90643696798454 0.30759856272468 0.25000000000000 14.007 6 N 0.59883840525986 0.90643696798454 0.75000000000000 14.007 7 Ga 0.33333333333333 0.66666666666667 0.75000000000000 69.723 8 Ga 0.66666666666667 0.33333333333333 0.25000000000000 69.723 9 Sr 0.28563901938010 0.35772219447481 0.25000000000000 87.620 10 Sr 0.35772219447481 0.07208317509471 0.75000000000000 87.620 11 Sr 0.92791682490529 0.28563901938010 0.75000000000000 87.620 12 Sr 0.07208317509471 0.71436098061991 0.25000000000000 87.620 13 Sr 0.64227780552519 0.92791682490529 0.25000000000000 87.620 14 Sr 0.71436098061991 0.64227780552519 0.75000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.034132214739916 0.000000000000000 0.000000000000000 b -7.517066107369958 13.019940421818772 0.000000000000000 c 0.000000000000000 0.000000000000000 10.741976980000000 Atomic positions (fractional): 1 N 0.20058079737007 0.04678151600773 0.12500000000000 14.007 > 1 2 N 0.70058079737007 0.04678151600773 0.12500000000000 14.007 > 1 3 N 0.20058079737007 0.54678151600773 0.12500000000000 14.007 > 1 4 N 0.70058079737007 0.54678151600773 0.12500000000000 14.007 > 1 5 N 0.20058079737007 0.04678151600773 0.62500000000000 14.007 > 1 6 N 0.70058079737007 0.04678151600773 0.62500000000000 14.007 > 1 7 N 0.20058079737007 0.54678151600773 0.62500000000000 14.007 > 1 8 N 0.70058079737007 0.54678151600773 0.62500000000000 14.007 > 1 9 N 0.04678151600773 0.34620071863766 0.37500000000000 14.007 > 9 10 N 0.54678151600773 0.34620071863766 0.37500000000000 14.007 > 9 11 N 0.04678151600773 0.84620071863766 0.37500000000000 14.007 > 9 12 N 0.54678151600773 0.84620071863766 0.37500000000000 14.007 > 9 13 N 0.04678151600773 0.34620071863766 0.87500000000000 14.007 > 9 14 N 0.54678151600773 0.34620071863766 0.87500000000000 14.007 > 9 15 N 0.04678151600773 0.84620071863766 0.87500000000000 14.007 > 9 16 N 0.54678151600773 0.84620071863766 0.87500000000000 14.007 > 9 17 N 0.15379928136234 0.20058079737007 0.37500000000000 14.007 > 17 18 N 0.65379928136234 0.20058079737007 0.37500000000000 14.007 > 17 19 N 0.15379928136234 0.70058079737007 0.37500000000000 14.007 > 17 20 N 0.65379928136234 0.70058079737007 0.37500000000000 14.007 > 17 21 N 0.15379928136234 0.20058079737007 0.87500000000000 14.007 > 17 22 N 0.65379928136234 0.20058079737007 0.87500000000000 14.007 > 17 23 N 0.15379928136234 0.70058079737007 0.87500000000000 14.007 > 17 24 N 0.65379928136234 0.70058079737007 0.87500000000000 14.007 > 17 25 N 0.34620071863766 0.29941920262993 0.12500000000000 14.007 > 25 26 N 0.84620071863766 0.29941920262993 0.12500000000000 14.007 > 25 27 N 0.34620071863766 0.79941920262993 0.12500000000000 14.007 > 25 28 N 0.84620071863766 0.79941920262993 0.12500000000000 14.007 > 25 29 N 0.34620071863766 0.29941920262993 0.62500000000000 14.007 > 25 30 N 0.84620071863766 0.29941920262993 0.62500000000000 14.007 > 25 31 N 0.34620071863766 0.79941920262993 0.62500000000000 14.007 > 25 32 N 0.84620071863766 0.79941920262993 0.62500000000000 14.007 > 25 33 N 0.45321848399227 0.15379928136234 0.12500000000000 14.007 > 33 34 N 0.95321848399227 0.15379928136234 0.12500000000000 14.007 > 33 35 N 0.45321848399227 0.65379928136234 0.12500000000000 14.007 > 33 36 N 0.95321848399227 0.65379928136234 0.12500000000000 14.007 > 33 37 N 0.45321848399227 0.15379928136234 0.62500000000000 14.007 > 33 38 N 0.95321848399227 0.15379928136234 0.62500000000000 14.007 > 33 39 N 0.45321848399227 0.65379928136234 0.62500000000000 14.007 > 33 40 N 0.95321848399227 0.65379928136234 0.62500000000000 14.007 > 33 41 N 0.29941920262993 0.45321848399227 0.37500000000000 14.007 > 41 42 N 0.79941920262993 0.45321848399227 0.37500000000000 14.007 > 41 43 N 0.29941920262993 0.95321848399227 0.37500000000000 14.007 > 41 44 N 0.79941920262993 0.95321848399227 0.37500000000000 14.007 > 41 45 N 0.29941920262993 0.45321848399227 0.87500000000000 14.007 > 41 46 N 0.79941920262993 0.45321848399227 0.87500000000000 14.007 > 41 47 N 0.29941920262993 0.95321848399227 0.87500000000000 14.007 > 41 48 N 0.79941920262993 0.95321848399227 0.87500000000000 14.007 > 41 49 Ga 0.16666666666667 0.33333333333333 0.37500000000000 69.723 > 49 50 Ga 0.66666666666667 0.33333333333333 0.37500000000000 69.723 > 49 51 Ga 0.16666666666667 0.83333333333333 0.37500000000000 69.723 > 49 52 Ga 0.66666666666667 0.83333333333333 0.37500000000000 69.723 > 49 53 Ga 0.16666666666667 0.33333333333333 0.87500000000000 69.723 > 49 54 Ga 0.66666666666667 0.33333333333333 0.87500000000000 69.723 > 49 55 Ga 0.16666666666667 0.83333333333333 0.87500000000000 69.723 > 49 56 Ga 0.66666666666667 0.83333333333333 0.87500000000000 69.723 > 49 57 Ga 0.33333333333333 0.16666666666667 0.12500000000000 69.723 > 57 58 Ga 0.83333333333333 0.16666666666667 0.12500000000000 69.723 > 57 59 Ga 0.33333333333333 0.66666666666667 0.12500000000000 69.723 > 57 60 Ga 0.83333333333333 0.66666666666667 0.12500000000000 69.723 > 57 61 Ga 0.33333333333333 0.16666666666667 0.62500000000000 69.723 > 57 62 Ga 0.83333333333333 0.16666666666667 0.62500000000000 69.723 > 57 63 Ga 0.33333333333333 0.66666666666667 0.62500000000000 69.723 > 57 64 Ga 0.83333333333333 0.66666666666667 0.62500000000000 69.723 > 57 65 Sr 0.14281950969005 0.17886109723741 0.12500000000000 87.620 > 65 66 Sr 0.64281950969005 0.17886109723741 0.12500000000000 87.620 > 65 67 Sr 0.14281950969005 0.67886109723740 0.12500000000000 87.620 > 65 68 Sr 0.64281950969005 0.67886109723740 0.12500000000000 87.620 > 65 69 Sr 0.14281950969005 0.17886109723741 0.62500000000000 87.620 > 65 70 Sr 0.64281950969005 0.17886109723741 0.62500000000000 87.620 > 65 71 Sr 0.14281950969005 0.67886109723740 0.62500000000000 87.620 > 65 72 Sr 0.64281950969005 0.67886109723740 0.62500000000000 87.620 > 65 73 Sr 0.17886109723741 0.03604158754736 0.37500000000000 87.620 > 73 74 Sr 0.67886109723740 0.03604158754736 0.37500000000000 87.620 > 73 75 Sr 0.17886109723741 0.53604158754736 0.37500000000000 87.620 > 73 76 Sr 0.67886109723740 0.53604158754736 0.37500000000000 87.620 > 73 77 Sr 0.17886109723741 0.03604158754736 0.87500000000000 87.620 > 73 78 Sr 0.67886109723740 0.03604158754736 0.87500000000000 87.620 > 73 79 Sr 0.17886109723741 0.53604158754736 0.87500000000000 87.620 > 73 80 Sr 0.67886109723740 0.53604158754736 0.87500000000000 87.620 > 73 81 Sr 0.46395841245264 0.14281950969005 0.37500000000000 87.620 > 81 82 Sr 0.96395841245264 0.14281950969005 0.37500000000000 87.620 > 81 83 Sr 0.46395841245264 0.64281950969005 0.37500000000000 87.620 > 81 84 Sr 0.96395841245264 0.64281950969005 0.37500000000000 87.620 > 81 85 Sr 0.46395841245264 0.14281950969005 0.87500000000000 87.620 > 81 86 Sr 0.96395841245264 0.14281950969005 0.87500000000000 87.620 > 81 87 Sr 0.46395841245264 0.64281950969005 0.87500000000000 87.620 > 81 88 Sr 0.96395841245264 0.64281950969005 0.87500000000000 87.620 > 81 89 Sr 0.03604158754736 0.35718049030995 0.12500000000000 87.620 > 89 90 Sr 0.53604158754736 0.35718049030995 0.12500000000000 87.620 > 89 91 Sr 0.03604158754736 0.85718049030995 0.12500000000000 87.620 > 89 92 Sr 0.53604158754736 0.85718049030995 0.12500000000000 87.620 > 89 93 Sr 0.03604158754736 0.35718049030995 0.62500000000000 87.620 > 89 94 Sr 0.53604158754736 0.35718049030995 0.62500000000000 87.620 > 89 95 Sr 0.03604158754736 0.85718049030995 0.62500000000000 87.620 > 89 96 Sr 0.53604158754736 0.85718049030995 0.62500000000000 87.620 > 89 97 Sr 0.32113890276259 0.46395841245264 0.12500000000000 87.620 > 97 98 Sr 0.82113890276260 0.46395841245264 0.12500000000000 87.620 > 97 99 Sr 0.32113890276259 0.96395841245264 0.12500000000000 87.620 > 97 100 Sr 0.82113890276260 0.96395841245264 0.12500000000000 87.620 > 97 101 Sr 0.32113890276259 0.46395841245264 0.62500000000000 87.620 > 97 102 Sr 0.82113890276260 0.46395841245264 0.62500000000000 87.620 > 97 103 Sr 0.32113890276259 0.96395841245264 0.62500000000000 87.620 > 97 104 Sr 0.82113890276260 0.96395841245264 0.62500000000000 87.620 > 97 105 Sr 0.35718049030995 0.32113890276259 0.37500000000000 87.620 > 105 106 Sr 0.85718049030995 0.32113890276259 0.37500000000000 87.620 > 105 107 Sr 0.35718049030995 0.82113890276260 0.37500000000000 87.620 > 105 108 Sr 0.85718049030995 0.82113890276260 0.37500000000000 87.620 > 105 109 Sr 0.35718049030995 0.32113890276259 0.87500000000000 87.620 > 105 110 Sr 0.85718049030995 0.32113890276259 0.87500000000000 87.620 > 105 111 Sr 0.35718049030995 0.82113890276260 0.87500000000000 87.620 > 105 112 Sr 0.85718049030995 0.82113890276260 0.87500000000000 87.620 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.4333008 0.0000009 0.0000000 -0.0000009 9.4333008 0.0000000 0.0000000 0.0000000 5.1901841 -------------------------- Born effective charges -------------------------- 1 N -2.9274666 -0.1101597 0.0000000 0.0757407 -3.3297776 0.0000000 0.0000000 0.0000000 -2.2116458 2 N -3.2441037 -0.2585512 0.0000000 -0.0726509 -3.0131404 0.0000000 0.0000000 0.0000000 -2.2116458 3 N -3.2142960 0.0898604 0.0000000 0.2757607 -3.0429482 0.0000000 0.0000000 0.0000000 -2.2116458 4 N -3.2142960 0.0898604 0.0000000 0.2757607 -3.0429482 0.0000000 0.0000000 0.0000000 -2.2116458 5 N -3.2441037 -0.2585512 0.0000000 -0.0726509 -3.0131404 0.0000000 0.0000000 0.0000000 -2.2116458 6 N -2.9274666 -0.1101597 0.0000000 0.0757407 -3.3297776 0.0000000 0.0000000 0.0000000 -2.2116458 7 Ga 2.4889825 0.2016064 0.0000000 -0.2016064 2.4889825 0.0000000 0.0000000 0.0000000 -0.2749646 8 Ga 2.4889825 0.2016064 0.0000000 -0.2016064 2.4889825 0.0000000 0.0000000 0.0000000 -0.2749646 9 Sr 3.1222668 -0.0649242 0.0000000 -0.1164203 1.4756557 0.0000000 0.0000000 0.0000000 2.3033007 10 Sr 1.8087840 -0.6419194 0.0000000 -0.6934155 2.7891385 0.0000000 0.0000000 0.0000000 2.3033007 11 Sr 1.9658329 0.7840877 0.0000000 0.7325916 2.6320896 0.0000000 0.0000000 0.0000000 2.3033007 12 Sr 1.9658329 0.7840877 0.0000000 0.7325916 2.6320896 0.0000000 0.0000000 0.0000000 2.3033007 13 Sr 1.8087840 -0.6419194 0.0000000 -0.6934155 2.7891385 0.0000000 0.0000000 0.0000000 2.3033007 14 Sr 3.1222668 -0.0649242 0.0000000 -0.1164203 1.4756557 0.0000000 0.0000000 0.0000000 2.3033007 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000100 (xxx) -0.00000100 (xxx) -0.00000100 (xxx) Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) --------------------------- 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 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.65, Number of G-points: 295, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 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 3.091 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.878 ( 0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 4.077 ( 0.000 0.000 0.000) 0.000 4.163 ( 0.000 0.000 0.000) 0.000 4.163 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.728 ( 0.000 0.000 0.000) 0.000 5.162 ( 0.000 0.000 0.000) 0.000 5.239 ( 0.000 0.000 0.000) 0.000 6.271 ( 0.000 0.000 0.000) 0.000 6.271 ( 0.000 0.000 0.000) 0.000 6.294 ( 0.000 0.000 0.000) 0.000 6.294 ( 0.000 0.000 0.000) 0.000 7.130 ( 0.000 0.000 0.000) 0.000 7.130 ( 0.000 0.000 0.000) 0.000 7.942 ( 0.000 0.000 0.000) 0.000 7.942 ( 0.000 0.000 0.000) 0.000 8.192 ( 0.000 0.000 0.000) 0.000 8.859 ( 0.000 0.000 0.000) 0.000 9.682 ( 0.000 0.000 0.000) 0.000 9.795 ( 0.000 0.000 0.000) 0.000 11.086 ( 0.000 0.000 0.000) 0.000 11.086 ( 0.000 0.000 0.000) 0.000 12.164 ( 0.000 0.000 0.000) 0.000 12.164 ( 0.000 0.000 0.000) 0.000 16.164 ( 0.000 0.000 0.000) 0.000 16.164 ( 0.000 0.000 0.000) 0.000 16.695 ( 0.000 0.000 0.000) 0.000 16.695 ( 0.000 0.000 0.000) 0.000 17.283 ( 0.000 0.000 0.000) 0.000 17.375 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 24.695 14.258 0.000) 28.515 0.583 ( 25.521 14.600 0.000) 29.402 0.980 ( 42.960 24.867 0.000) 49.638 2.911 ( -11.633 -6.687 0.000) 13.418 3.176 ( 3.527 1.920 0.000) 4.016 3.221 ( 5.204 3.377 0.000) 6.204 3.375 ( -13.042 -7.604 0.000) 15.097 3.416 ( -9.240 -5.249 0.000) 10.627 3.574 ( 1.838 -0.639 0.000) 1.945 3.668 ( 6.524 4.813 0.000) 8.107 3.797 ( -2.191 -1.303 0.000) 2.549 3.853 ( -10.960 -5.704 0.000) 12.355 4.013 ( 6.056 3.592 0.000) 7.042 4.101 ( 8.537 4.852 0.000) 9.820 4.119 ( -5.219 -3.298 0.000) 6.174 4.341 ( 3.724 2.158 0.000) 4.304 4.401 ( 11.338 6.601 0.000) 13.119 4.734 ( -0.028 -0.005 0.000) 0.029 5.142 ( -1.770 -1.022 0.000) 2.044 5.225 ( -1.189 -0.773 0.000) 1.418 6.197 ( -4.712 -1.254 0.000) 4.876 6.269 ( 0.971 -2.360 0.000) 2.552 6.347 ( 1.609 2.518 0.000) 2.988 6.796 ( -3.363 -2.020 0.000) 3.923 7.103 ( -2.218 -1.370 0.000) 2.607 7.125 ( -0.648 -0.280 0.000) 0.705 7.754 ( -10.622 -6.146 0.000) 12.272 7.953 ( 0.859 0.505 0.000) 0.996 8.411 ( 13.488 7.787 0.000) 15.574 8.913 ( 4.712 2.713 0.000) 5.437 9.677 ( -0.451 -0.260 0.000) 0.521 9.762 ( -2.885 -1.665 0.000) 3.331 11.100 ( 1.094 0.711 0.000) 1.304 12.153 ( -0.925 -0.098 0.000) 0.930 12.193 ( 2.745 1.142 0.000) 2.973 12.917 ( 0.202 0.030 0.000) 0.204 16.123 ( -3.599 -0.980 0.000) 3.730 16.160 ( 0.108 -0.931 0.000) 0.938 16.693 ( -0.103 -0.298 0.000) 0.315 17.311 ( 2.472 1.359 0.000) 2.821 17.440 ( 5.096 3.363 0.000) 6.105 17.720 ( 2.192 1.069 0.000) 2.439 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 24.249 14.010 0.000) 28.005 1.109 ( 21.683 12.075 0.000) 24.818 1.876 ( 37.051 21.344 0.000) 42.759 2.643 ( -11.737 -6.413 0.000) 13.375 3.028 ( -17.595 -10.289 0.000) 20.382 3.203 ( -9.207 -5.161 0.000) 10.555 3.269 ( 4.465 3.028 0.000) 5.395 3.325 ( 1.152 1.388 0.000) 1.804 3.532 ( -6.330 -1.596 0.000) 6.528 3.678 ( 5.078 -8.480 0.000) 9.884 3.763 ( -1.132 -0.731 0.000) 1.348 3.824 ( -3.174 8.573 0.000) 9.141 4.034 ( 1.635 -1.620 0.000) 2.301 4.140 ( 4.789 3.131 0.000) 5.722 4.236 ( 3.936 1.889 0.000) 4.365 4.479 ( 8.142 4.766 0.000) 9.434 4.637 ( 9.354 5.712 0.000) 10.960 4.700 ( -3.243 -1.646 0.000) 3.637 5.084 ( -3.465 -2.001 0.000) 4.001 5.189 ( -1.603 -1.482 0.000) 2.183 6.106 ( -4.729 -1.045 0.000) 4.843 6.255 ( 0.573 -3.180 0.000) 3.231 6.387 ( 0.228 2.741 0.000) 2.750 6.689 ( -5.817 -3.849 0.000) 6.976 7.043 ( -2.620 -2.101 0.000) 3.358 7.096 ( -2.471 -0.744 0.000) 2.581 7.556 ( -6.640 -3.965 0.000) 7.734 7.975 ( 0.976 0.600 0.000) 1.146 8.709 ( 12.937 7.470 0.000) 14.939 9.057 ( 7.969 4.556 0.000) 9.180 9.658 ( -1.383 -0.790 0.000) 1.592 9.672 ( -5.081 -2.934 0.000) 5.868 11.130 ( 1.279 1.159 0.000) 1.726 12.147 ( -0.246 1.449 0.000) 1.470 12.268 ( 4.643 0.887 0.000) 4.727 12.903 ( -1.567 -1.195 0.000) 1.971 16.056 ( -3.332 0.261 0.000) 3.342 16.151 ( 0.351 -1.623 0.000) 1.660 16.686 ( -0.123 -0.765 0.000) 0.775 17.379 ( 3.496 1.479 0.000) 3.796 17.574 ( 5.169 5.147 0.000) 7.294 17.780 ( 3.540 0.867 0.000) 3.645 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 13.775 7.315 0.000) 15.597 1.623 ( 23.448 13.578 0.000) 27.096 2.434 ( -6.213 -4.234 0.000) 7.518 2.568 ( 22.922 13.840 0.000) 26.776 2.605 ( -20.301 -11.850 0.000) 23.506 3.037 ( -5.518 -3.067 0.000) 6.313 3.216 ( -7.023 -2.487 0.000) 7.451 3.375 ( 4.300 3.695 0.000) 5.670 3.521 ( 1.948 1.095 0.000) 2.235 3.647 ( -2.670 -5.014 0.000) 5.681 3.743 ( -0.599 -0.397 0.000) 0.719 3.833 ( 1.093 2.430 0.000) 2.664 4.090 ( 1.583 -0.532 0.000) 1.670 4.225 ( 2.377 1.856 0.000) 3.016 4.292 ( 1.757 0.514 0.000) 1.830 4.605 ( -4.168 -1.397 0.000) 4.395 4.665 ( 8.045 4.696 0.000) 9.316 4.823 ( 6.357 4.090 0.000) 7.559 4.990 ( -4.942 -2.858 0.000) 5.709 5.151 ( -1.014 -1.576 0.000) 1.874 6.030 ( -3.156 -0.582 0.000) 3.209 6.234 ( 0.124 -2.014 0.000) 2.018 6.411 ( -0.171 2.300 0.000) 2.306 6.549 ( -5.431 -4.265 0.000) 6.906 6.990 ( -1.094 -1.929 0.000) 2.218 7.036 ( -3.391 -0.479 0.000) 3.425 7.459 ( -2.227 -1.508 0.000) 2.689 7.993 ( 0.560 0.363 0.000) 0.667 8.967 ( 9.765 5.641 0.000) 11.277 9.239 ( 7.715 4.369 0.000) 8.866 9.548 ( -5.688 -3.286 0.000) 6.569 9.613 ( -2.679 -1.516 0.000) 3.078 11.157 ( 0.653 0.935 0.000) 1.140 12.174 ( 0.674 2.807 0.000) 2.887 12.350 ( 4.490 -0.427 0.000) 4.510 12.843 ( -3.200 -1.890 0.000) 3.717 16.026 ( -1.394 1.372 0.000) 1.956 16.141 ( 0.379 -1.592 0.000) 1.637 16.677 ( -0.033 -0.597 0.000) 0.598 17.441 ( 2.343 0.700 0.000) 2.445 17.686 ( 2.444 4.118 0.000) 4.789 17.842 ( 3.009 0.043 0.000) 3.009 ======================= Grid point 4 (5/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.149 ( -0.000 -0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.810 ( 0.000 0.000 0.000) 0.000 2.974 ( 0.000 0.000 0.000) 0.000 3.175 ( 0.000 0.000 0.000) 0.000 3.459 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.572 ( 0.000 0.000 0.000) 0.000 3.736 ( 0.000 0.000 0.000) 0.000 3.863 ( 0.000 0.000 0.000) 0.000 4.072 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.309 ( 0.000 -0.000 0.000) 0.000 4.567 ( 0.000 -0.000 0.000) 0.000 4.795 ( 0.000 0.000 0.000) 0.000 4.896 ( 0.000 0.000 0.000) 0.000 4.903 ( 0.000 0.000 0.000) 0.000 5.131 ( 0.000 -0.000 0.000) 0.000 5.999 ( 0.000 0.000 0.000) 0.000 6.225 ( 0.000 -0.000 0.000) 0.000 6.428 ( 0.000 0.000 0.000) 0.000 6.467 ( 0.000 0.000 0.000) 0.000 6.973 ( 0.000 0.000 0.000) 0.000 6.999 ( 0.000 -0.000 0.000) 0.000 7.436 ( 0.000 0.000 0.000) 0.000 7.999 ( 0.000 0.000 0.000) 0.000 9.094 ( 0.000 0.000 0.000) 0.000 9.344 ( 0.000 0.000 0.000) 0.000 9.466 ( -0.000 0.000 0.000) 0.000 9.568 ( 0.000 0.000 0.000) 0.000 11.167 ( 0.000 0.000 0.000) 0.000 12.199 ( 0.000 0.000 0.000) 0.000 12.390 ( 0.000 0.000 0.000) 0.000 12.798 ( 0.000 0.000 0.000) 0.000 16.024 ( 0.000 0.000 0.000) 0.000 16.136 ( 0.000 0.000 0.000) 0.000 16.674 ( 0.000 0.000 0.000) 0.000 17.464 ( 0.000 0.000 0.000) 0.000 17.727 ( 0.000 0.000 0.000) 0.000 17.869 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/60) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 14.066 24.352 0.000) 28.122 1.002 ( 14.046 24.961 0.000) 28.642 1.630 ( 21.441 37.028 0.000) 42.788 2.711 ( -6.637 -11.885 0.000) 13.612 3.189 ( -12.762 -10.660 0.000) 16.629 3.192 ( -2.761 -16.265 0.000) 16.498 3.232 ( 2.444 3.689 0.000) 4.426 3.321 ( 3.898 6.060 0.000) 7.206 3.572 ( -1.437 -8.507 0.000) 8.628 3.647 ( -8.125 1.909 0.000) 8.346 3.795 ( 0.074 0.275 0.000) 0.285 3.851 ( 9.765 3.905 0.000) 10.517 4.022 ( -5.063 -4.040 0.000) 6.478 4.055 ( 1.225 1.825 0.000) 2.198 4.263 ( 5.041 9.052 0.000) 10.361 4.418 ( 3.470 5.884 0.000) 6.832 4.578 ( 6.068 10.139 0.000) 11.816 4.717 ( -1.276 -2.446 0.000) 2.759 5.103 ( -1.745 -3.022 0.000) 3.490 5.198 ( -1.432 -1.802 0.000) 2.302 6.165 ( 2.367 -4.693 0.000) 5.256 6.211 ( -6.211 0.178 0.000) 6.213 6.396 ( 2.522 1.256 0.000) 2.818 6.726 ( -3.263 -5.058 0.000) 6.020 7.053 ( -2.255 -3.404 0.000) 4.083 7.118 ( -0.077 -0.738 0.000) 0.742 7.589 ( -5.335 -9.090 0.000) 10.540 7.976 ( 0.985 1.658 0.000) 1.929 8.631 ( 7.704 13.345 0.000) 15.409 9.011 ( 4.184 7.302 0.000) 8.416 9.666 ( -0.550 -0.961 0.000) 1.107 9.701 ( -2.668 -4.620 0.000) 5.335 11.124 ( 1.236 1.590 0.000) 2.014 12.162 ( 1.398 -1.329 0.000) 1.929 12.219 ( 0.141 4.200 0.000) 4.202 12.916 ( -0.572 -0.548 0.000) 0.792 16.043 ( -1.513 -4.549 0.000) 4.794 16.195 ( 0.488 2.222 0.000) 2.275 16.679 ( -1.153 -0.902 0.000) 1.464 17.362 ( 1.764 3.818 0.000) 4.206 17.528 ( 4.460 4.873 0.000) 6.606 17.766 ( 1.204 3.484 0.000) 3.687 ======================= Grid point 11 (7/60) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 17.987 20.506 0.000) 27.277 1.445 ( 11.188 20.973 0.000) 23.770 2.214 ( 15.133 4.859 0.000) 15.894 2.591 ( 2.114 8.676 0.000) 8.930 2.827 ( -18.319 -10.034 0.000) 20.887 3.004 ( -1.347 -14.548 0.000) 14.610 3.272 ( -2.757 -4.829 0.000) 5.561 3.390 ( -1.842 4.118 0.000) 4.511 3.461 ( 4.762 -1.997 0.000) 5.164 3.623 ( -0.516 1.111 0.000) 1.225 3.791 ( -2.213 2.941 0.000) 3.681 3.910 ( -4.666 -0.321 0.000) 4.677 4.031 ( 5.318 3.068 0.000) 6.139 4.096 ( 4.564 -3.788 0.000) 5.931 4.388 ( -0.678 9.566 0.000) 9.590 4.570 ( 7.985 4.561 0.000) 9.196 4.634 ( -3.313 -5.435 0.000) 6.365 4.767 ( 6.119 6.791 0.000) 9.141 5.027 ( -3.396 -3.937 0.000) 5.199 5.152 ( -1.595 -1.954 0.000) 2.522 6.110 ( -5.657 0.071 0.000) 5.658 6.177 ( 3.086 -2.573 0.000) 4.017 6.433 ( 0.774 1.110 0.000) 1.354 6.600 ( -5.634 -4.987 0.000) 7.524 6.983 ( -1.808 -3.245 0.000) 3.715 7.099 ( -2.273 0.612 0.000) 2.354 7.443 ( -2.325 -7.042 0.000) 7.416 8.008 ( 0.242 2.429 0.000) 2.441 8.886 ( 8.667 10.234 0.000) 13.410 9.175 ( 6.352 7.312 0.000) 9.686 9.591 ( -4.453 -5.375 0.000) 6.980 9.636 ( -1.767 -1.658 0.000) 2.423 11.162 ( 1.029 1.921 0.000) 2.179 12.166 ( 1.201 -1.880 0.000) 2.230 12.291 ( 3.139 4.527 0.000) 5.508 12.875 ( -2.777 -2.257 0.000) 3.579 15.996 ( 0.564 -3.987 0.000) 4.027 16.217 ( -2.315 5.945 0.000) 6.380 16.652 ( 0.118 -2.486 0.000) 2.488 17.429 ( 1.603 3.721 0.000) 4.052 17.658 ( 5.695 2.878 0.000) 6.381 17.810 ( 0.684 2.000 0.000) 2.114 ======================= Grid point 12 (8/60) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 1.085 14.199 0.000) 14.240 1.927 ( 19.022 17.476 0.000) 25.831 2.267 ( 4.727 -9.282 0.000) 10.417 2.398 ( -21.898 -9.083 0.000) 23.707 2.814 ( 2.800 5.543 0.000) 6.210 2.888 ( 2.999 -11.731 0.000) 12.108 3.181 ( 0.072 0.922 0.000) 0.924 3.458 ( 1.505 3.976 0.000) 4.251 3.530 ( 3.261 0.761 0.000) 3.349 3.599 ( -3.141 -0.859 0.000) 3.256 3.784 ( -2.638 4.114 0.000) 4.887 3.887 ( -0.924 4.542 0.000) 4.635 4.057 ( -0.412 -2.438 0.000) 2.473 4.125 ( 4.653 -6.500 0.000) 7.994 4.439 ( -3.606 8.887 0.000) 9.591 4.539 ( -0.287 -6.354 0.000) 6.361 4.739 ( 7.072 2.849 0.000) 7.624 4.897 ( 2.522 3.594 0.000) 4.390 4.919 ( -4.193 -4.383 0.000) 6.066 5.118 ( 0.085 -1.775 0.000) 1.777 6.036 ( -3.231 0.543 0.000) 3.276 6.215 ( 1.900 1.254 0.000) 2.277 6.452 ( 0.562 1.210 0.000) 1.334 6.467 ( -4.303 -3.771 0.000) 5.722 6.943 ( 0.211 -2.019 0.000) 2.030 7.062 ( -3.413 2.447 0.000) 4.200 7.380 ( 2.053 -6.111 0.000) 6.447 8.027 ( -0.928 2.608 0.000) 2.769 9.088 ( 4.432 6.732 0.000) 8.060 9.332 ( 3.970 5.080 0.000) 6.448 9.469 ( -3.050 -4.860 0.000) 5.738 9.578 ( -2.220 -2.178 0.000) 3.110 11.185 ( -0.539 1.721 0.000) 1.803 12.160 ( 1.461 -4.248 0.000) 4.492 12.397 ( 2.417 6.187 0.000) 6.643 12.798 ( -1.980 -3.370 0.000) 3.909 15.976 ( 1.172 -3.602 0.000) 3.788 16.235 ( -3.813 8.108 0.000) 8.959 16.639 ( 1.772 -3.288 0.000) 3.735 17.478 ( 0.161 3.092 0.000) 3.097 17.736 ( 0.422 1.033 0.000) 1.116 17.836 ( 2.327 -0.829 0.000) 2.470 ======================= Grid point 13 (9/60) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( -12.385 6.767 0.000) 14.114 1.926 ( -24.575 -7.730 0.000) 25.762 2.262 ( 5.750 -9.100 0.000) 10.764 2.401 ( 18.822 14.535 0.000) 23.780 2.824 ( -5.824 0.574 0.000) 5.852 2.886 ( 8.560 -8.590 0.000) 12.127 3.163 ( -2.619 -0.071 0.000) 2.620 3.438 ( -5.167 -0.849 0.000) 5.236 3.534 ( -2.220 -0.844 0.000) 2.375 3.605 ( 4.495 1.924 0.000) 4.890 3.784 ( -2.204 4.375 0.000) 4.899 3.888 ( -3.551 1.854 0.000) 4.006 4.091 ( 2.742 1.859 0.000) 3.313 4.124 ( 3.184 -7.304 0.000) 7.968 4.441 ( -5.758 7.610 0.000) 9.543 4.519 ( 4.913 -4.131 0.000) 6.419 4.738 ( -6.033 -4.748 0.000) 7.678 4.890 ( -4.636 -0.692 0.000) 4.688 4.919 ( 5.884 1.441 0.000) 6.058 5.132 ( 2.239 -0.414 0.000) 2.277 6.022 ( 0.029 2.365 0.000) 2.366 6.235 ( -0.487 -0.088 0.000) 0.495 6.409 ( -0.729 -0.258 0.000) 0.774 6.499 ( 4.039 1.817 0.000) 4.429 6.949 ( 2.241 -1.198 0.000) 2.541 7.052 ( -1.157 3.980 0.000) 4.145 7.383 ( 4.445 -4.618 0.000) 6.409 8.026 ( -1.825 2.098 0.000) 2.780 9.088 ( -8.048 -0.474 0.000) 8.062 9.334 ( -6.328 -0.852 0.000) 6.385 9.469 ( 5.735 0.214 0.000) 5.739 9.578 ( 2.985 0.815 0.000) 3.094 11.179 ( -1.678 1.042 0.000) 1.975 12.139 ( 1.011 -3.769 0.000) 3.903 12.429 ( -4.215 1.819 0.000) 4.590 12.795 ( 4.020 -0.089 0.000) 4.021 15.965 ( 1.463 -2.941 0.000) 3.284 16.241 ( -4.339 7.226 0.000) 8.429 16.646 ( 2.416 -2.847 0.000) 3.734 17.488 ( -2.205 2.040 0.000) 3.004 17.700 ( -3.160 -2.015 0.000) 3.748 17.860 ( 0.775 -1.041 0.000) 1.298 ======================= Grid point 14 (10/60) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( -26.726 -5.299 0.000) 27.246 1.454 ( -24.051 0.318 0.000) 24.053 2.218 ( -11.500 -11.206 0.000) 16.057 2.584 ( -9.108 3.109 0.000) 9.624 2.830 ( 17.787 10.956 0.000) 20.890 3.000 ( 13.305 -6.215 0.000) 14.685 3.255 ( 6.764 1.197 0.000) 6.869 3.361 ( -2.659 3.156 0.000) 4.126 3.474 ( -1.798 -3.676 0.000) 4.092 3.691 ( 4.167 -3.754 0.000) 5.609 3.792 ( -1.434 3.353 0.000) 3.646 3.845 ( -3.751 6.251 0.000) 7.290 4.067 ( -4.032 -3.208 0.000) 5.153 4.094 ( 0.953 -5.698 0.000) 5.777 4.391 ( -7.908 5.239 0.000) 9.486 4.569 ( -7.933 -4.635 0.000) 9.188 4.623 ( 7.146 0.855 0.000) 7.197 4.763 ( -8.724 -1.590 0.000) 8.868 5.027 ( 5.103 0.970 0.000) 5.195 5.164 ( 2.106 -0.349 0.000) 2.135 6.076 ( 2.311 4.133 0.000) 4.735 6.221 ( 1.614 -4.016 0.000) 4.328 6.405 ( -1.192 1.866 0.000) 2.214 6.612 ( 6.609 1.599 0.000) 6.800 6.990 ( 3.671 -0.680 0.000) 3.733 7.089 ( 0.788 3.033 0.000) 3.134 7.446 ( 7.123 -1.678 0.000) 7.318 8.007 ( -2.226 1.037 0.000) 2.456 8.886 ( -13.194 -2.386 0.000) 13.408 9.176 ( -9.544 -1.908 0.000) 9.733 9.591 ( 6.880 1.168 0.000) 6.978 9.636 ( 2.337 0.722 0.000) 2.446 11.154 ( -2.036 0.520 0.000) 2.101 12.135 ( 0.928 -0.095 0.000) 0.932 12.329 ( -5.755 -2.763 0.000) 6.384 12.877 ( 3.558 1.179 0.000) 3.748 15.979 ( 2.935 -1.155 0.000) 3.154 16.228 ( -3.682 3.936 0.000) 5.390 16.662 ( 2.099 -1.822 0.000) 2.780 17.441 ( -4.330 -0.019 0.000) 4.330 17.617 ( -4.511 -1.220 0.000) 4.674 17.833 ( -2.645 -1.063 0.000) 2.850 ======================= Grid point 19 (11/60) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 9.024 17.443 0.000) 19.639 1.850 ( 12.856 22.161 0.000) 25.620 2.132 ( -2.718 -5.886 0.000) 6.483 2.650 ( -8.520 -12.585 0.000) 15.198 2.692 ( -6.081 -12.627 0.000) 14.015 2.822 ( 1.578 3.632 0.000) 3.960 3.178 ( 2.130 1.954 0.000) 2.890 3.452 ( 4.046 3.133 0.000) 5.117 3.508 ( 0.776 3.780 0.000) 3.859 3.620 ( -1.430 -2.032 0.000) 2.485 3.849 ( 1.470 2.652 0.000) 3.032 3.920 ( 2.658 2.617 0.000) 3.730 4.033 ( -1.407 -2.591 0.000) 2.949 4.088 ( -2.607 1.746 0.000) 3.137 4.480 ( -3.849 -9.742 0.000) 10.475 4.542 ( 2.987 5.420 0.000) 6.189 4.664 ( 3.471 5.819 0.000) 6.776 4.889 ( 3.851 5.821 0.000) 6.979 4.934 ( -3.260 -5.630 0.000) 6.506 5.115 ( -2.194 -2.215 0.000) 3.118 6.067 ( -0.350 -2.612 0.000) 2.635 6.210 ( 0.969 4.287 0.000) 4.395 6.429 ( 0.910 -1.706 0.000) 1.934 6.509 ( -3.485 -3.888 0.000) 5.221 6.934 ( -1.272 -1.672 0.000) 2.101 7.113 ( 1.096 0.797 0.000) 1.355 7.316 ( -3.518 -5.486 0.000) 6.517 8.051 ( 1.042 1.770 0.000) 2.054 9.083 ( 5.653 9.785 0.000) 11.301 9.322 ( 4.295 7.582 0.000) 8.713 9.471 ( -3.984 -6.896 0.000) 7.964 9.588 ( -1.960 -3.459 0.000) 3.975 11.196 ( 1.313 1.495 0.000) 1.990 12.108 ( -0.386 -2.616 0.000) 2.644 12.427 ( 2.895 8.176 0.000) 8.674 12.797 ( -3.172 -5.830 0.000) 6.637 15.942 ( -0.331 -1.570 0.000) 1.604 16.330 ( 2.860 5.264 0.000) 5.991 16.596 ( -2.321 -3.120 0.000) 3.888 17.507 ( 1.157 3.588 0.000) 3.769 17.698 ( 4.078 2.041 0.000) 4.561 17.832 ( -1.853 -0.174 0.000) 1.861 ======================= Grid point 20 (12/60) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( -5.386 10.678 0.000) 11.960 2.118 ( 2.820 -6.083 0.000) 6.705 2.250 ( -4.725 6.836 0.000) 8.310 2.297 ( -3.470 7.561 0.000) 8.319 2.615 ( 9.112 -15.995 0.000) 18.408 2.777 ( 2.741 -4.517 0.000) 5.284 3.259 ( -2.183 3.803 0.000) 4.385 3.510 ( -2.619 1.614 0.000) 3.077 3.549 ( 2.456 0.412 0.000) 2.491 3.583 ( -1.510 -0.501 0.000) 1.591 3.878 ( -2.936 5.128 0.000) 5.909 4.000 ( -7.299 3.283 0.000) 8.004 4.006 ( 3.222 -5.637 0.000) 6.493 4.045 ( 5.255 3.532 0.000) 6.332 4.369 ( 3.889 -9.042 0.000) 9.843 4.589 ( -3.272 5.735 0.000) 6.602 4.768 ( 0.011 -0.123 0.000) 0.123 4.837 ( 1.784 -3.037 0.000) 3.522 4.968 ( -2.553 3.684 0.000) 4.482 5.072 ( 2.345 -3.082 0.000) 3.873 6.043 ( -0.450 0.323 0.000) 0.554 6.276 ( -1.665 3.934 0.000) 4.272 6.386 ( 1.341 -3.818 0.000) 4.047 6.473 ( 0.171 0.427 0.000) 0.460 6.918 ( 0.474 -0.648 0.000) 0.802 7.127 ( -2.721 4.205 0.000) 5.008 7.255 ( 3.704 -6.070 0.000) 7.111 8.069 ( -0.770 1.323 0.000) 1.531 9.214 ( -3.312 5.731 0.000) 6.619 9.369 ( 2.913 -5.041 0.000) 5.822 9.424 ( -2.274 4.041 0.000) 4.637 9.527 ( 1.603 -2.851 0.000) 3.270 11.214 ( -0.733 1.007 0.000) 1.245 12.086 ( 0.987 -2.257 0.000) 2.464 12.535 ( -3.036 6.765 0.000) 7.415 12.705 ( 2.888 -5.670 0.000) 6.363 15.930 ( 0.458 -1.082 0.000) 1.175 16.392 ( -4.296 7.425 0.000) 8.578 16.553 ( 3.328 -5.402 0.000) 6.345 17.540 ( -0.982 2.311 0.000) 2.511 17.745 ( -2.303 0.761 0.000) 2.425 17.807 ( 2.593 -1.992 0.000) 3.270 ======================= Grid point 73 (13/60) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 0.000 0.000 26.914) 26.914 0.560 ( 0.000 0.000 26.914) 26.914 1.098 ( 0.000 0.000 51.846) 51.846 3.072 ( -0.000 -0.000 -5.318) 5.318 3.072 ( 0.000 0.000 -5.318) 5.318 3.098 ( 0.000 0.000 1.121) 1.121 3.462 ( 0.000 -0.000 -6.858) 6.858 3.462 ( 0.000 -0.000 -6.858) 6.858 3.475 ( -0.000 0.000 -6.429) 6.429 3.475 ( 0.000 0.000 -6.429) 6.429 3.955 ( 0.000 0.000 6.687) 6.687 4.020 ( 0.000 -0.000 7.241) 7.241 4.020 ( 0.000 0.000 7.241) 7.241 4.094 ( 0.000 0.000 1.574) 1.574 4.227 ( 0.000 0.000 5.081) 5.081 4.227 ( 0.000 0.000 5.081) 5.081 4.582 ( 0.000 0.000 -11.123) 11.123 5.117 ( 0.000 -0.000 -4.397) 4.397 5.124 ( 0.000 -0.000 7.082) 7.082 5.238 ( -0.000 0.000 0.033) 0.033 6.294 ( 0.000 -0.000 2.096) 2.096 6.294 ( -0.000 0.000 2.096) 2.096 6.311 ( -0.000 0.000 1.646) 1.646 6.311 ( -0.000 -0.000 1.646) 1.646 7.305 ( 0.000 0.000 15.930) 15.930 7.305 ( -0.000 0.000 15.930) 15.930 8.037 ( 0.000 0.000 8.513) 8.513 8.037 ( 0.000 0.000 8.513) 8.513 8.891 ( 0.000 -0.000 3.064) 3.064 9.668 ( 0.000 0.000 -1.382) 1.382 9.931 ( 0.000 -0.000 12.709) 12.709 11.167 ( 0.000 0.000 7.661) 7.661 11.167 ( 0.000 -0.000 7.661) 7.661 11.838 ( 0.000 0.000 -0.341) 0.341 12.163 ( -0.000 -0.000 -0.103) 0.103 12.163 ( 0.000 0.000 -0.103) 0.103 16.159 ( 0.000 0.000 -0.382) 0.382 16.159 ( -0.000 0.000 -0.382) 0.382 16.660 ( 0.000 0.000 -3.348) 3.348 16.660 ( 0.000 -0.000 -3.348) 3.348 17.289 ( -0.000 0.000 0.551) 0.551 17.375 ( -0.000 0.000 0.024) 0.024 ======================= Grid point 74 (14/60) ======================= q-point: ( 0.12 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 17.773 10.397 18.280) 27.534 0.828 ( 18.195 10.322 19.269) 28.441 1.438 ( 27.355 15.815 37.865) 49.317 2.917 ( -10.500 -6.031 0.691) 12.128 3.099 ( 1.320 0.642 -6.055) 6.231 3.158 ( 3.125 2.156 -4.951) 6.239 3.338 ( -7.044 -3.816 -4.269) 9.078 3.362 ( -5.354 -3.921 -4.892) 8.244 3.533 ( 1.909 1.587 -4.100) 4.793 3.612 ( 7.692 4.123 -5.177) 10.147 3.841 ( -7.013 -4.458 4.270) 9.343 3.907 ( -6.892 -4.082 4.045) 8.973 4.025 ( -2.468 2.076 2.787) 4.262 4.154 ( 5.250 -5.042 4.062) 8.335 4.205 ( 1.012 5.864 6.054) 8.489 4.296 ( -3.231 -1.826 -1.230) 3.910 4.524 ( 5.784 3.239 0.964) 6.699 4.935 ( -4.384 -2.428 15.447) 16.240 5.098 ( -1.725 -0.992 -4.195) 4.643 5.236 ( -0.079 -0.165 1.015) 1.031 6.220 ( -4.459 -1.541 2.195) 5.203 6.278 ( 0.089 -1.918 1.024) 2.176 6.361 ( 1.469 2.002 1.273) 2.790 6.544 ( 7.373 4.072 -9.373) 12.601 7.285 ( -1.579 -1.133 16.477) 16.591 7.311 ( 0.487 0.509 16.696) 16.711 8.047 ( 0.784 0.421 8.529) 8.575 8.117 ( 2.156 1.276 13.432) 13.663 8.943 ( 4.527 2.616 2.973) 6.015 9.132 ( -48.531 -28.042 54.330) 78.060 9.669 ( -0.338 -0.196 -0.586) 0.704 9.894 ( -3.302 -1.907 12.131) 12.716 11.180 ( 1.096 0.712 7.660) 7.771 12.154 ( -0.609 -0.117 0.107) 0.629 12.195 ( 2.852 1.410 0.199) 3.188 12.780 ( 12.618 7.211 -10.090) 17.692 16.118 ( -3.367 -1.016 -0.300) 3.530 16.155 ( 0.052 -0.832 -0.383) 0.917 16.659 ( -0.006 -0.203 -3.244) 3.250 17.234 ( 10.362 6.065 -15.532) 19.631 17.395 ( 12.834 8.434 -9.527) 18.072 17.441 ( 6.671 2.892 -0.920) 7.329 ======================= Grid point 75 (15/60) ======================= q-point: ( 0.25 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 18.884 10.903 10.798) 24.332 1.256 ( 20.226 11.326 13.237) 26.694 2.124 ( 31.194 17.946 22.624) 42.508 2.673 ( -10.838 -5.811 2.953) 12.647 2.984 ( -12.306 -6.596 -3.040) 14.290 3.137 ( -5.522 -3.660 -4.512) 8.016 3.263 ( 2.127 0.813 -1.928) 2.984 3.346 ( 3.088 2.367 -0.713) 3.956 3.524 ( -8.177 -0.902 0.041) 8.227 3.644 ( 4.418 -7.224 -2.806) 8.920 3.771 ( 0.010 -0.332 0.958) 1.014 3.876 ( -3.994 7.900 3.830) 9.645 3.934 ( -1.945 -1.622 -6.548) 7.020 4.152 ( 3.850 -3.585 -0.235) 5.266 4.260 ( 0.849 0.556 -3.169) 3.327 4.380 ( 6.770 5.738 1.476) 8.997 4.676 ( 3.519 2.010 1.482) 4.315 4.906 ( 1.396 1.596 13.626) 13.790 5.042 ( -3.155 -1.894 -3.337) 4.968 5.235 ( 0.484 -0.534 3.657) 3.727 6.130 ( -4.527 -1.327 2.282) 5.240 6.254 ( -0.396 -2.509 0.039) 2.540 6.393 ( 0.187 1.942 0.557) 2.029 6.581 ( -2.056 -1.762 -6.135) 6.706 7.241 ( -1.749 -1.750 17.809) 17.980 7.323 ( -0.253 0.656 19.298) 19.311 7.952 ( -11.801 -7.132 30.563) 33.530 8.071 ( 0.650 0.667 9.134) 9.181 8.826 ( 6.121 3.434 11.583) 13.543 9.081 ( 7.463 4.291 2.443) 8.949 9.658 ( -0.913 -0.525 -0.066) 1.055 9.793 ( -5.538 -3.193 10.895) 12.633 11.212 ( 1.349 1.196 7.748) 7.955 12.152 ( 0.087 1.297 0.567) 1.418 12.273 ( 4.593 1.263 0.639) 4.806 12.877 ( -0.148 -0.393 -2.224) 2.264 16.056 ( -3.106 0.352 0.112) 3.128 16.146 ( 0.336 -1.667 -0.400) 1.747 16.654 ( -0.041 -0.622 -3.007) 3.071 17.332 ( 3.257 1.441 -5.708) 6.728 17.555 ( 4.099 5.439 -2.101) 7.127 17.663 ( 8.899 2.915 -8.108) 12.386 ======================= Grid point 76 (16/60) ======================= q-point: ( 0.38 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 12.921 6.592 7.466) 16.314 1.709 ( 20.239 12.059 7.354) 24.680 2.458 ( -6.289 -8.233 2.227) 10.597 2.571 ( -9.838 1.760 4.974) 11.163 2.820 ( 12.457 3.945 15.115) 19.980 3.025 ( -2.619 -1.456 -0.371) 3.019 3.272 ( -7.706 -3.253 4.462) 9.480 3.348 ( 4.210 3.529 -2.598) 6.077 3.479 ( 2.301 1.393 -4.051) 4.862 3.662 ( -1.872 -3.930 1.166) 4.507 3.738 ( 2.368 -2.077 -2.151) 3.815 3.814 ( -3.331 2.307 -0.973) 4.166 4.011 ( 1.069 4.064 -4.715) 6.316 4.183 ( 2.513 -1.821 -3.607) 4.758 4.305 ( 3.430 0.866 -4.122) 5.432 4.484 ( 0.117 -0.653 -1.711) 1.835 4.662 ( -1.858 1.716 -0.831) 2.662 4.968 ( -2.451 -2.594 0.080) 3.570 5.012 ( 5.021 4.323 11.184) 12.999 5.239 ( 0.605 -1.051 6.633) 6.743 6.055 ( -3.010 -0.609 2.392) 3.893 6.225 ( -0.463 -1.531 -0.704) 1.747 6.408 ( -0.213 1.392 -0.118) 1.413 6.498 ( -3.745 -3.083 -3.477) 5.968 7.203 ( -0.766 -1.371 19.026) 19.090 7.305 ( -2.033 -0.118 23.141) 23.231 7.753 ( -5.232 -3.271 26.519) 27.228 8.088 ( 0.496 0.415 8.560) 8.584 9.026 ( 9.178 5.236 5.264) 11.805 9.247 ( 6.732 3.782 1.303) 7.831 9.624 ( -2.074 -1.167 1.042) 2.598 9.663 ( -5.682 -3.257 9.838) 11.818 11.241 ( 0.744 0.979 7.953) 8.048 12.183 ( 0.882 2.591 0.856) 2.867 12.358 ( 4.425 0.011 0.879) 4.512 12.828 ( -3.245 -2.009 -1.346) 4.047 16.030 ( -1.273 1.528 0.520) 2.055 16.135 ( 0.373 -1.740 -0.501) 1.849 16.648 ( -0.008 -0.513 -2.836) 2.882 17.389 ( 2.152 0.655 -5.682) 6.111 17.651 ( 1.862 3.769 -2.799) 5.050 17.792 ( 4.695 0.937 -4.025) 6.255 ======================= Grid point 77 (17/60) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 0.000 0.000 6.768) 6.768 2.101 ( 0.000 0.000 -2.353) 2.353 2.204 ( -0.000 -0.000 7.597) 7.597 2.428 ( -0.000 0.000 6.354) 6.354 2.968 ( -0.000 0.000 11.530) 11.530 3.001 ( 0.000 0.000 2.431) 2.431 3.228 ( 0.000 0.000 5.143) 5.143 3.436 ( 0.000 -0.000 -1.028) 1.028 3.504 ( 0.000 0.000 -3.546) 3.546 3.593 ( 0.000 0.000 1.607) 1.607 3.762 ( 0.000 -0.000 1.714) 1.714 3.801 ( -0.000 0.000 -5.507) 5.507 4.022 ( -0.000 -0.000 -3.017) 3.017 4.195 ( -0.000 0.000 -4.737) 4.737 4.360 ( 0.000 0.000 3.272) 3.272 4.430 ( -0.000 -0.000 -10.980) 10.980 4.681 ( -0.000 0.000 -4.354) 4.354 4.928 ( -0.000 -0.000 2.422) 2.422 5.088 ( 0.000 0.000 11.207) 11.207 5.235 ( -0.000 -0.000 7.929) 7.929 6.026 ( 0.000 0.000 2.536) 2.536 6.214 ( 0.000 -0.000 -0.999) 0.999 6.415 ( 0.000 0.000 -0.691) 0.691 6.440 ( 0.000 0.000 -2.308) 2.308 7.191 ( 0.000 0.000 19.365) 19.365 7.280 ( -0.000 -0.000 24.877) 24.877 7.699 ( 0.000 -0.000 24.121) 24.121 8.094 ( 0.000 0.000 8.500) 8.500 9.148 ( 0.000 0.000 4.688) 4.688 9.331 ( -0.000 0.000 0.466) 0.466 9.587 ( -0.000 -0.000 9.342) 9.342 9.589 ( -0.000 0.000 2.010) 2.010 11.252 ( 0.000 0.000 8.070) 8.070 12.208 ( -0.000 -0.000 0.918) 0.918 12.401 ( 0.000 -0.000 1.137) 1.137 12.779 ( 0.000 0.000 -1.628) 1.628 16.030 ( 0.000 -0.000 0.721) 0.721 16.129 ( 0.000 0.000 -0.601) 0.601 16.645 ( 0.000 0.000 -2.786) 2.786 17.411 ( 0.000 0.000 -5.775) 5.775 17.685 ( 0.000 0.000 -3.086) 3.086 17.836 ( 0.000 0.000 -2.951) 2.951 ======================= Grid point 83 (18/60) ======================= q-point: ( 0.12 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 12.485 19.780 13.761) 27.138 1.137 ( 10.859 21.100 12.814) 26.969 1.921 ( 17.406 30.078 26.156) 43.495 2.739 ( -5.829 -10.481 2.700) 12.293 3.079 ( -2.915 -6.192 -6.097) 9.166 3.129 ( -4.371 -7.535 -4.648) 9.874 3.263 ( -1.874 -1.005 -0.890) 2.305 3.326 ( 2.692 3.628 -1.989) 4.936 3.551 ( 0.329 -4.887 -2.206) 5.372 3.669 ( -8.533 1.629 1.347) 8.791 3.782 ( 2.102 1.931 -1.747) 3.347 3.816 ( 4.056 -2.799 -0.774) 4.988 4.003 ( 0.993 -7.993 -0.266) 8.059 4.124 ( -5.709 4.307 3.803) 8.100 4.275 ( 0.178 2.169 -6.427) 6.786 4.321 ( 6.504 5.498 4.016) 9.416 4.649 ( 3.833 7.024 2.468) 8.374 4.898 ( -0.034 -1.120 13.423) 13.470 5.058 ( -1.824 -3.084 -3.787) 5.213 5.236 ( -0.334 0.408 3.002) 3.048 6.184 ( 1.432 -4.249 1.835) 4.845 6.221 ( -5.170 -0.851 1.087) 5.351 6.398 ( 1.902 0.824 0.270) 2.091 6.593 ( -0.544 -0.163 -7.086) 7.109 7.256 ( -1.797 -1.948 17.539) 17.738 7.317 ( 0.869 0.271 18.141) 18.164 8.015 ( -6.991 -11.406 28.130) 31.149 8.076 ( 0.879 0.829 10.319) 10.390 8.805 ( -0.119 -0.063 18.009) 18.010 9.038 ( 4.018 6.976 2.677) 8.484 9.663 ( -0.320 -0.555 -0.299) 0.707 9.825 ( -2.930 -5.078 11.254) 12.690 11.205 ( 1.245 1.610 7.674) 7.940 12.165 ( 1.093 -0.766 0.306) 1.369 12.225 ( 0.708 4.026 0.739) 4.154 12.879 ( 0.867 1.943 -3.189) 3.834 16.045 ( -1.369 -4.271 0.303) 4.495 16.186 ( 0.364 2.108 -0.801) 2.284 16.647 ( -0.983 -0.769 -3.022) 3.269 17.312 ( 1.732 3.515 -6.361) 7.471 17.518 ( 5.211 4.441 -1.342) 6.978 17.615 ( 3.996 10.357 -10.093) 15.003 ======================= Grid point 84 (19/60) ======================= q-point: ( 0.25 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 11.072 17.625 7.795) 22.226 1.554 ( 15.016 18.573 8.985) 25.518 2.353 ( 6.808 -2.052 11.433) 13.464 2.680 ( 5.435 11.869 9.305) 16.032 2.844 ( -13.840 -7.487 1.795) 15.838 2.984 ( 0.313 -9.558 -1.010) 9.616 3.297 ( 0.903 -1.470 0.163) 1.733 3.379 ( -4.492 -0.975 0.153) 4.599 3.440 ( 3.099 -0.722 -2.734) 4.195 3.624 ( -0.146 1.602 0.756) 1.777 3.752 ( -2.926 0.336 -3.538) 4.604 3.888 ( -0.917 -2.594 -2.893) 3.992 4.017 ( 5.386 4.342 -0.783) 6.963 4.101 ( -0.299 0.012 0.341) 0.453 4.320 ( 0.198 5.172 -9.217) 10.571 4.456 ( 3.779 2.317 0.506) 4.462 4.698 ( -1.062 -0.719 2.209) 2.555 4.918 ( 1.499 -3.071 6.705) 7.526 5.009 ( 0.557 1.064 2.558) 2.826 5.235 ( -0.432 0.796 6.100) 6.167 6.125 ( -5.071 -0.405 1.499) 5.304 6.185 ( 2.324 -2.511 0.787) 3.511 6.423 ( 0.486 0.493 -0.849) 1.095 6.535 ( -3.852 -2.808 -3.997) 6.221 7.202 ( -1.691 -2.158 19.048) 19.245 7.334 ( -0.034 0.786 20.891) 20.905 7.777 ( -6.133 -9.779 28.891) 31.112 8.106 ( 0.187 2.505 8.982) 9.327 8.948 ( 7.569 8.613 5.722) 12.814 9.191 ( 5.697 6.795 1.971) 9.084 9.642 ( -1.399 -1.376 0.697) 2.083 9.709 ( -4.540 -5.244 10.153) 12.296 11.244 ( 1.115 1.915 7.776) 8.085 12.173 ( 1.205 -1.333 0.646) 1.909 12.300 ( 3.287 4.103 1.016) 5.355 12.858 ( -2.635 -2.070 -1.425) 3.642 16.002 ( 0.600 -3.678 0.736) 3.799 16.206 ( -2.210 5.619 -1.021) 6.123 16.623 ( 0.172 -2.315 -2.698) 3.559 17.373 ( 1.715 2.860 -6.046) 6.905 17.645 ( 4.854 2.959 -1.082) 5.787 17.734 ( 2.541 4.180 -6.075) 7.800 ======================= Grid point 85 (20/60) ======================= q-point: ( 0.38 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 2.270 12.607 5.553) 13.961 1.978 ( 15.796 14.889 3.726) 22.024 2.284 ( -3.774 -7.641 3.795) 9.329 2.488 ( -14.270 -6.825 6.875) 17.248 2.868 ( 6.679 -6.233 4.092) 10.010 2.982 ( -0.087 -4.010 8.288) 9.207 3.244 ( 1.287 4.501 5.980) 7.595 3.425 ( 2.086 3.564 -2.449) 4.802 3.504 ( 2.243 1.229 -3.467) 4.309 3.601 ( -2.090 -3.010 0.662) 3.724 3.753 ( 0.502 3.783 -3.720) 5.330 3.865 ( -1.224 3.170 -1.488) 3.709 4.042 ( -4.823 -0.509 0.108) 4.851 4.145 ( 5.326 -1.088 -0.291) 5.444 4.374 ( 0.885 4.670 -8.482) 9.723 4.455 ( -3.036 -1.312 -3.012) 4.473 4.688 ( -0.180 0.081 -2.796) 2.803 4.862 ( 1.878 -7.992 1.351) 8.320 5.086 ( 2.033 3.143 9.715) 10.411 5.235 ( 0.021 0.372 8.496) 8.504 6.055 ( -2.738 -0.150 1.784) 3.271 6.212 ( 1.155 1.416 -0.230) 1.842 6.430 ( 0.263 0.332 -1.851) 1.899 6.442 ( -3.125 -2.341 -1.636) 4.233 7.171 ( 0.284 -1.625 20.004) 20.072 7.325 ( -2.464 2.360 23.723) 23.967 7.653 ( 0.503 -6.516 24.874) 25.718 8.124 ( -1.060 2.768 8.816) 9.301 9.137 ( 4.555 6.144 4.268) 8.758 9.323 ( 2.781 3.698 0.683) 4.677 9.582 ( -2.020 -3.609 6.528) 7.728 9.608 ( -2.357 -1.740 5.057) 5.844 11.268 ( -0.441 1.647 7.915) 8.097 12.172 ( 1.446 -3.841 1.135) 4.258 12.404 ( 2.559 5.630 0.743) 6.229 12.781 ( -2.125 -3.352 -1.494) 4.240 15.985 ( 1.093 -3.367 0.966) 3.669 16.223 ( -3.579 7.757 -1.062) 8.609 16.613 ( 1.678 -3.126 -2.591) 4.394 17.417 ( 0.505 2.189 -6.369) 6.753 17.703 ( -0.636 1.469 -2.563) 3.022 17.802 ( 3.260 -0.053 -2.927) 4.382 ======================= Grid point 86 (21/60) ======================= q-point: (-0.50 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( -11.403 5.717 5.887) 14.049 1.960 ( -19.516 -7.147 3.013) 21.001 2.349 ( 3.858 -5.620 6.455) 9.388 2.408 ( 14.435 12.100 3.674) 19.191 2.910 ( 6.232 -8.371 2.255) 10.677 2.963 ( 1.828 -0.788 10.383) 10.572 3.246 ( -6.263 1.479 7.990) 10.259 3.408 ( -4.985 -1.303 -2.608) 5.775 3.501 ( -2.274 -0.571 -3.475) 4.192 3.593 ( 4.875 -0.347 -1.203) 5.033 3.791 ( -0.093 2.947 -0.233) 2.957 3.875 ( -5.954 5.751 -0.893) 8.326 3.963 ( 1.076 -4.860 -5.382) 7.331 4.202 ( 0.671 0.574 -0.052) 0.884 4.390 ( -3.667 0.254 -7.430) 8.290 4.467 ( 4.315 5.665 -0.780) 7.164 4.632 ( -2.493 -4.723 -3.390) 6.326 4.881 ( 6.151 -4.004 -0.379) 7.349 5.074 ( -4.356 -0.519 10.457) 11.340 5.253 ( 0.679 0.731 8.660) 8.717 6.042 ( 0.466 1.716 1.820) 2.545 6.224 ( -0.774 0.248 -0.856) 1.181 6.407 ( -0.432 -0.106 -0.110) 0.458 6.462 ( 3.226 1.416 -2.824) 4.515 7.179 ( 1.949 -0.911 19.974) 20.090 7.315 ( -1.589 3.023 23.717) 23.962 7.656 ( 5.575 -3.513 24.981) 25.835 8.124 ( -1.956 2.271 8.709) 9.210 9.138 ( -7.533 -0.860 4.270) 8.701 9.326 ( -4.560 -0.474 0.783) 4.651 9.580 ( 4.137 -0.070 6.435) 7.651 9.609 ( 2.676 1.141 5.102) 5.873 11.262 ( -1.656 0.927 7.928) 8.152 12.152 ( 0.888 -3.567 1.308) 3.902 12.432 ( -4.132 1.341 0.390) 4.362 12.780 ( 4.146 0.114 -1.360) 4.365 15.973 ( 1.272 -2.742 0.942) 3.166 16.230 ( -4.079 6.879 -0.980) 8.058 16.618 ( 2.268 -2.730 -2.659) 4.435 17.425 ( -1.662 1.063 -6.584) 6.873 17.671 ( -3.103 -0.793 -2.185) 3.877 17.824 ( -0.182 -1.314 -3.068) 3.343 ======================= Grid point 87 (22/60) ======================= q-point: (-0.38 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( -22.292 -1.628 7.892) 23.704 1.548 ( -22.295 -3.271 8.762) 24.177 2.365 ( -2.324 -8.546 12.411) 15.247 2.640 ( -6.165 5.436 5.233) 9.744 2.867 ( 4.394 5.605 4.802) 8.590 2.991 ( 10.662 -5.189 -0.608) 11.874 3.283 ( 2.017 -0.661 0.956) 2.327 3.357 ( 2.599 3.939 -0.030) 4.719 3.443 ( -2.086 -2.464 -3.147) 4.509 3.690 ( 6.356 -3.442 0.506) 7.246 3.793 ( -3.821 1.272 -2.023) 4.506 3.817 ( -2.310 4.135 -1.280) 4.907 3.940 ( -1.507 -0.102 -5.766) 5.960 4.178 ( -0.980 -2.856 1.587) 3.411 4.334 ( -4.724 2.032 -9.452) 10.760 4.452 ( -6.614 -2.768 1.401) 7.305 4.671 ( 4.752 2.463 2.387) 5.860 4.921 ( -0.368 -3.143 5.778) 6.588 5.004 ( 0.079 0.605 2.781) 2.847 5.252 ( -0.873 -0.280 6.369) 6.435 6.098 ( 2.669 3.696 2.038) 4.994 6.216 ( 1.730 -3.019 -0.347) 3.496 6.403 ( -0.769 1.120 -0.103) 1.363 6.545 ( 4.114 1.236 -4.125) 5.956 7.213 ( 2.750 -0.321 19.152) 19.351 7.321 ( -0.610 1.228 20.772) 20.817 7.781 ( 11.485 0.214 29.110) 31.294 8.104 ( -2.326 1.205 8.708) 9.094 8.949 ( -11.213 -2.310 5.842) 12.853 9.192 ( -8.813 -1.601 1.957) 9.169 9.641 ( 1.914 0.538 0.713) 2.112 9.709 ( 6.830 1.328 10.129) 12.288 11.236 ( -2.080 0.437 7.787) 8.072 12.146 ( 0.665 -0.129 1.057) 1.255 12.332 ( -5.608 -2.696 0.464) 6.240 12.862 ( 3.263 1.083 -1.346) 3.692 15.985 ( 2.657 -1.007 0.718) 2.931 16.218 ( -3.461 3.612 -0.909) 5.084 16.632 ( 1.920 -1.727 -2.814) 3.819 17.382 ( -3.540 -0.539 -6.384) 7.320 17.600 ( -4.603 -0.140 -1.487) 4.840 17.765 ( -5.111 -1.924 -5.291) 7.604 ======================= Grid point 92 (23/60) ======================= q-point: ( 0.25 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 6.081 17.847 3.453) 19.169 1.898 ( 12.474 14.556 4.674) 19.731 2.252 ( -3.046 -2.834 9.613) 10.474 2.654 ( 4.511 -14.370 0.550) 15.072 2.711 ( -15.169 -5.166 4.444) 16.629 2.955 ( -1.681 -3.747 9.148) 10.028 3.259 ( 3.981 7.442 7.830) 11.512 3.417 ( 3.535 3.235 -3.405) 5.878 3.486 ( 1.180 2.785 -2.679) 4.040 3.593 ( -1.558 -3.786 -1.835) 4.486 3.825 ( -1.951 4.681 -3.296) 6.048 3.859 ( 1.148 0.393 -2.897) 3.141 4.021 ( 7.580 -0.954 0.023) 7.640 4.164 ( -4.343 3.845 2.508) 6.320 4.386 ( -0.317 -0.913 -9.683) 9.731 4.518 ( -1.922 5.729 -1.686) 6.274 4.623 ( 4.624 -6.236 1.980) 8.012 4.814 ( -5.490 -5.771 -3.716) 8.790 5.077 ( 3.313 4.541 9.478) 11.020 5.248 ( -1.264 -0.292 8.913) 9.007 6.076 ( -0.687 -2.863 0.883) 3.074 6.213 ( 1.359 3.850 0.292) 4.093 6.417 ( 0.325 -1.154 -1.075) 1.611 6.473 ( -2.646 -3.304 -2.537) 4.935 7.165 ( -1.314 -1.539 20.138) 20.239 7.360 ( 1.775 1.971 22.522) 22.678 7.609 ( -4.420 -7.178 26.405) 27.718 8.150 ( 1.102 1.806 8.890) 9.138 9.127 ( 5.329 9.256 3.812) 11.340 9.319 ( 3.026 5.512 1.044) 6.374 9.581 ( -2.751 -4.929 6.605) 8.689 9.622 ( -1.878 -3.238 5.151) 6.368 11.278 ( 1.301 1.492 7.771) 8.019 12.123 ( -0.337 -2.406 1.404) 2.806 12.427 ( 2.849 7.729 0.125) 8.238 12.783 ( -3.228 -5.747 -1.233) 6.706 15.952 ( -0.246 -1.433 1.144) 1.850 16.314 ( 2.697 5.109 -1.468) 5.961 16.571 ( -2.175 -2.993 -2.404) 4.412 17.431 ( 0.975 2.709 -7.366) 7.909 17.687 ( 3.938 1.946 -1.069) 4.521 17.790 ( -1.286 1.250 -3.440) 3.880 ======================= Grid point 93 (24/60) ======================= q-point: ( 0.38 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( -3.458 9.239 3.162) 10.360 2.104 ( -1.409 -3.452 0.608) 3.778 2.329 ( 4.554 9.972 2.411) 11.225 2.397 ( -11.001 1.354 10.997) 15.614 2.661 ( 9.617 -13.536 5.958) 17.641 2.852 ( 3.015 -5.751 5.705) 8.644 3.371 ( -1.844 4.706 9.150) 10.453 3.472 ( -2.414 1.665 -3.301) 4.415 3.523 ( 2.836 0.680 -3.220) 4.345 3.545 ( -1.967 -2.292 -2.568) 3.964 3.831 ( -1.374 3.239 -2.804) 4.499 3.894 ( 2.498 -1.744 -4.391) 5.345 4.072 ( -10.282 4.929 3.809) 12.021 4.164 ( 5.914 2.853 4.305) 7.851 4.335 ( 2.850 -6.922 -3.887) 8.435 4.539 ( -2.161 8.011 -5.437) 9.920 4.651 ( -4.627 -4.583 -4.434) 7.879 4.713 ( 7.527 -5.367 -3.841) 10.011 5.144 ( -2.210 2.886 10.039) 10.677 5.223 ( 1.741 -1.829 9.832) 10.151 6.049 ( -0.184 -0.099 0.629) 0.662 6.274 ( -2.025 3.900 -0.112) 4.396 6.380 ( 1.661 -3.332 -0.492) 3.755 6.442 ( 0.009 0.251 -2.486) 2.499 7.148 ( 0.523 -0.686 20.364) 20.383 7.393 ( -2.801 4.356 24.169) 24.717 7.527 ( 3.624 -5.967 24.756) 25.721 8.169 ( -0.812 1.378 8.895) 9.037 9.250 ( -2.944 5.022 3.070) 6.581 9.356 ( 0.749 -1.038 0.793) 1.505 9.534 ( 0.110 -0.382 7.522) 7.532 9.574 ( 1.061 -1.780 4.859) 5.282 11.296 ( -0.697 0.951 7.766) 7.855 12.103 ( 0.949 -2.166 1.566) 2.836 12.530 ( -2.853 6.267 -0.284) 6.891 12.692 ( 2.797 -5.376 -1.157) 6.169 15.942 ( 0.407 -0.996 1.270) 1.665 16.374 ( -4.116 7.171 -1.661) 8.434 16.530 ( 3.186 -5.215 -2.229) 6.505 17.457 ( -0.572 1.361 -7.931) 8.067 17.725 ( -2.380 1.475 -1.604) 3.227 17.785 ( 2.218 -1.676 -2.029) 3.442 ======================= Grid point 146 (25/60) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -0.000 -0.000 25.961) 25.961 1.109 ( 0.000 0.000 25.961) 25.961 2.122 ( 0.000 -0.000 46.733) 46.733 2.935 ( 0.000 0.000 -7.668) 7.668 2.935 ( 0.000 0.000 -7.668) 7.668 3.155 ( 0.000 0.000 4.599) 4.599 3.303 ( 0.000 0.000 -7.703) 7.703 3.303 ( -0.000 -0.000 -7.703) 7.703 3.327 ( 0.000 0.000 -7.654) 7.654 3.327 ( 0.000 0.000 -7.654) 7.654 4.111 ( -0.000 0.000 7.368) 7.368 4.139 ( -0.000 -0.000 2.719) 2.719 4.165 ( 0.000 0.000 6.353) 6.353 4.165 ( -0.000 0.000 6.353) 6.353 4.324 ( 0.000 -0.000 -13.354) 13.354 4.332 ( 0.000 -0.000 4.460) 4.460 4.332 ( 0.000 -0.000 4.460) 4.460 4.975 ( 0.000 0.000 -9.410) 9.410 5.246 ( 0.000 -0.000 0.948) 0.948 5.258 ( 0.000 -0.000 5.426) 5.426 6.352 ( 0.000 0.000 3.273) 3.273 6.352 ( -0.000 0.000 3.273) 3.273 6.358 ( 0.000 0.000 2.691) 2.691 6.358 ( 0.000 -0.000 2.691) 2.691 7.723 ( -0.000 0.000 22.592) 22.592 7.723 ( -0.000 0.000 22.592) 22.592 8.253 ( 0.000 0.000 11.195) 11.195 8.253 ( 0.000 -0.000 11.195) 11.195 8.985 ( 0.000 0.000 5.876) 5.876 9.623 ( 0.000 0.000 -2.938) 2.938 10.288 ( 0.000 0.000 20.761) 20.761 11.388 ( 0.000 0.000 13.063) 13.063 11.388 ( 0.000 0.000 13.063) 13.063 11.814 ( 0.000 0.000 -2.334) 2.334 12.160 ( 0.000 0.000 -0.264) 0.264 12.160 ( 0.000 0.000 -0.264) 0.264 16.153 ( 0.000 -0.000 0.022) 0.022 16.153 ( -0.000 0.000 0.022) 0.022 16.564 ( 0.000 -0.000 -5.639) 5.639 16.564 ( -0.000 -0.000 -5.639) 5.639 17.305 ( -0.000 -0.000 0.937) 0.937 17.375 ( 0.000 -0.000 -0.056) 0.056 ======================= Grid point 147 (26/60) ======================= q-point: ( 0.12 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 10.604 6.218 22.705) 25.819 1.266 ( 12.338 7.017 22.376) 26.499 2.296 ( 14.903 8.601 42.073) 45.456 2.916 ( -3.852 -2.297 -2.600) 5.184 2.967 ( 1.716 1.078 -6.286) 6.604 3.071 ( -2.668 -1.257 -1.906) 3.511 3.221 ( -3.618 -0.550 -6.332) 7.314 3.238 ( -2.450 -3.714 -6.106) 7.555 3.410 ( 3.699 2.948 -7.227) 8.638 3.478 ( 8.322 4.438 -7.097) 11.803 3.940 ( -11.590 -5.610 4.129) 13.522 3.995 ( -4.497 -6.007 4.332) 8.665 4.100 ( -10.245 0.072 1.568) 10.364 4.180 ( -3.563 -5.230 -3.423) 7.195 4.274 ( 0.553 -2.928 3.582) 4.659 4.341 ( 3.685 5.153 5.605) 8.459 4.545 ( 10.636 5.882 1.817) 12.289 4.965 ( -0.959 -0.541 -8.834) 8.903 5.188 ( -3.706 -1.873 8.855) 9.781 5.266 ( 1.860 0.805 1.920) 2.792 6.283 ( -3.828 -2.047 3.629) 5.658 6.315 ( -1.697 -1.310 2.412) 3.227 6.396 ( 0.955 0.977 1.995) 2.418 6.453 ( 4.390 2.289 -1.182) 5.090 7.715 ( -0.609 -0.552 23.083) 23.098 7.749 ( 2.171 1.466 23.586) 23.731 8.262 ( 0.720 0.384 11.104) 11.134 8.362 ( 8.622 4.999 10.974) 14.824 9.034 ( 4.308 2.486 5.766) 7.615 9.622 ( -0.982 -0.566 -2.013) 2.310 10.093 ( -54.996 -31.772 35.368) 72.698 10.225 ( -5.304 -3.070 18.775) 19.750 11.401 ( 1.163 0.746 13.110) 13.183 12.157 ( 0.066 -0.030 0.080) 0.108 12.206 ( 3.747 2.249 0.950) 4.472 12.594 ( 21.866 12.551 -7.328) 26.255 16.118 ( -2.813 -0.941 0.440) 2.998 16.150 ( -0.012 -0.670 0.053) 0.672 16.565 ( 0.114 -0.058 -5.608) 5.609 16.847 ( 16.647 9.723 -16.132) 25.138 17.356 ( 4.871 2.908 0.349) 5.684 17.434 ( 4.887 2.725 -0.344) 5.606 ======================= Grid point 148 (27/60) ======================= q-point: ( 0.25 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 13.906 8.174 17.239) 23.609 1.576 ( 14.926 8.313 17.232) 24.266 2.689 ( 13.551 3.712 24.012) 27.821 2.768 ( -5.893 2.576 9.671) 11.614 2.953 ( -1.260 -0.904 1.806) 2.380 3.051 ( -1.081 -1.389 -3.649) 4.051 3.175 ( 1.091 -0.585 -5.788) 5.919 3.254 ( 4.557 2.449 -7.182) 8.851 3.497 ( 1.389 3.980 -4.622) 6.255 3.590 ( 0.055 -4.650 -2.706) 5.380 3.751 ( -1.966 0.347 -3.655) 4.165 3.852 ( -6.526 -7.414 0.232) 9.880 3.941 ( -6.395 3.761 1.259) 7.525 4.113 ( -0.990 -2.512 -2.741) 3.848 4.201 ( -2.351 -3.417 0.057) 4.148 4.485 ( 5.532 3.722 5.819) 8.850 4.712 ( 2.545 1.454 1.759) 3.418 4.942 ( -0.714 0.208 -6.170) 6.215 5.159 ( 1.031 1.311 10.022) 10.160 5.319 ( 3.413 0.761 4.128) 5.410 6.195 ( -4.058 -1.973 3.873) 5.947 6.264 ( -2.398 -1.712 1.107) 3.147 6.409 ( -0.194 0.684 0.891) 1.140 6.488 ( -0.859 -1.159 -3.059) 3.382 7.698 ( -0.447 -0.913 24.223) 24.245 7.816 ( 3.126 2.622 26.369) 26.683 8.278 ( 0.863 0.089 10.958) 10.993 8.533 ( 2.944 2.055 19.592) 19.918 9.159 ( 6.206 3.318 5.633) 9.014 9.225 ( -17.658 -10.132 25.695) 32.782 9.659 ( -0.385 -0.247 0.740) 0.870 10.074 ( -7.910 -4.560 14.838) 17.422 11.436 ( 1.638 1.345 13.389) 13.556 12.168 ( 0.927 1.145 0.829) 1.690 12.304 ( 4.836 2.159 2.578) 5.890 12.823 ( 2.567 1.142 -2.860) 4.009 16.068 ( -2.449 0.675 1.304) 2.856 16.141 ( 0.345 -1.738 0.121) 1.776 16.565 ( 0.074 -0.358 -5.487) 5.499 17.096 ( 6.300 3.714 -15.761) 17.375 17.500 ( 5.569 5.046 -1.802) 7.728 17.570 ( 7.751 2.884 -1.959) 8.499 ======================= Grid point 149 (28/60) ======================= q-point: ( 0.38 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 10.885 5.604 13.694) 18.369 1.901 ( 13.843 8.391 11.177) 19.672 2.537 ( -8.643 -7.227 5.333) 12.465 2.727 ( -9.442 -0.898 8.866) 12.983 3.011 ( 1.650 -0.493 1.380) 2.207 3.175 ( 7.363 3.560 8.894) 12.083 3.279 ( 5.461 1.977 1.561) 6.014 3.355 ( 3.283 2.026 -6.802) 7.820 3.395 ( -1.856 1.576 7.131) 7.535 3.632 ( 4.333 -5.112 -6.739) 9.504 3.660 ( -4.084 0.346 -3.400) 5.326 3.791 ( -1.087 -0.132 -0.394) 1.164 3.948 ( -0.406 6.599 -2.631) 7.116 4.102 ( 2.067 -2.123 -4.919) 5.742 4.154 ( -0.226 -0.762 -5.063) 5.125 4.547 ( -1.265 -3.622 4.952) 6.264 4.655 ( -4.530 -0.036 0.057) 4.531 4.956 ( 0.367 1.496 -1.194) 1.949 5.240 ( 4.791 3.049 9.862) 11.380 5.381 ( 2.968 -0.008 6.608) 7.244 6.123 ( -2.773 -0.589 3.956) 4.867 6.213 ( -1.753 -1.314 -0.289) 2.209 6.408 ( -0.371 0.357 0.042) 0.516 6.427 ( -3.154 -2.657 -3.350) 5.313 7.685 ( -0.121 -0.705 25.265) 25.276 7.883 ( 1.746 2.050 30.333) 30.452 8.292 ( 1.339 -0.823 11.911) 12.014 8.437 ( -7.937 -3.228 33.791) 34.861 9.162 ( 6.084 3.330 7.689) 10.355 9.304 ( 5.714 3.106 4.132) 7.705 9.651 ( -0.546 -0.333 1.392) 1.532 9.896 ( -7.546 -4.267 11.385) 14.310 11.473 ( 1.092 1.157 13.927) 14.018 12.208 ( 1.529 2.219 1.526) 3.097 12.395 ( 4.207 0.924 2.960) 5.226 12.796 ( -3.258 -2.216 -1.586) 4.248 16.055 ( -0.950 2.142 2.140) 3.174 16.128 ( 0.433 -2.242 0.061) 2.284 16.562 ( 0.027 -0.346 -5.373) 5.384 17.185 ( 2.392 1.228 -13.616) 13.879 17.603 ( 2.237 3.197 -1.440) 4.159 17.709 ( 5.346 1.600 -3.601) 6.641 ======================= Grid point 150 (29/60) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 0.000 0.000 12.839) 12.839 2.117 ( 0.000 0.000 4.350) 4.350 2.377 ( -0.000 -0.000 8.710) 8.710 2.617 ( -0.000 -0.000 10.992) 10.992 3.068 ( -0.000 -0.000 4.006) 4.006 3.161 ( 0.000 0.000 6.885) 6.885 3.274 ( 0.000 0.000 -2.944) 2.944 3.384 ( 0.000 -0.000 -8.100) 8.100 3.545 ( -0.000 0.000 10.724) 10.724 3.557 ( 0.000 0.000 -7.405) 7.405 3.713 ( 0.000 -0.000 -1.138) 1.138 3.773 ( -0.000 -0.000 -0.461) 0.461 3.977 ( 0.000 -0.000 -1.265) 1.265 4.106 ( -0.000 0.000 -3.021) 3.021 4.187 ( 0.000 0.000 -10.950) 10.950 4.436 ( -0.000 -0.000 5.049) 5.049 4.642 ( -0.000 -0.000 -0.490) 0.490 4.966 ( -0.000 -0.000 0.861) 0.861 5.311 ( 0.000 0.000 9.950) 9.950 5.403 ( -0.000 -0.000 7.727) 7.727 6.098 ( 0.000 0.000 4.218) 4.218 6.190 ( 0.000 -0.000 -1.137) 1.137 6.378 ( 0.000 0.000 -3.603) 3.603 6.407 ( 0.000 0.000 -0.297) 0.297 7.681 ( 0.000 0.000 25.639) 25.639 7.907 ( -0.000 -0.000 32.659) 32.659 8.310 ( 0.000 -0.000 11.408) 11.408 8.338 ( -0.000 0.000 34.635) 34.635 9.258 ( 0.000 0.000 5.247) 5.247 9.376 ( -0.000 0.000 3.589) 3.589 9.643 ( -0.000 0.000 2.817) 2.817 9.793 ( -0.000 -0.000 9.530) 9.530 11.489 ( 0.000 0.000 14.238) 14.238 12.237 ( -0.000 -0.000 1.824) 1.824 12.444 ( 0.000 -0.000 3.117) 3.117 12.741 ( 0.000 0.000 -1.842) 1.842 16.062 ( 0.000 0.000 2.667) 2.667 16.118 ( 0.000 -0.000 -0.197) 0.197 16.560 ( 0.000 0.000 -5.337) 5.337 17.210 ( 0.000 0.000 -13.188) 13.188 17.637 ( 0.000 0.000 -1.308) 1.308 17.763 ( 0.000 0.000 -3.781) 3.781 ======================= Grid point 156 (30/60) ======================= q-point: ( 0.12 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 9.242 15.037 18.341) 25.454 1.479 ( 7.564 14.245 18.623) 24.637 2.571 ( 8.826 15.987 32.524) 37.300 2.824 ( -1.749 -4.645 6.043) 7.820 2.979 ( 0.002 -1.753 -3.205) 3.653 3.033 ( -2.056 -2.972 -4.358) 5.661 3.193 ( -2.426 -0.357 -5.178) 5.730 3.222 ( 2.320 3.151 -6.867) 7.904 3.466 ( 2.274 1.760 -6.107) 6.750 3.609 ( 2.958 7.958 -6.728) 10.833 3.774 ( -4.535 -9.399 1.215) 10.506 3.867 ( -6.291 -6.535 3.752) 9.816 3.991 ( 0.680 -8.777 -1.952) 9.017 4.126 ( -1.913 -0.368 -1.854) 2.689 4.230 ( -4.415 -2.789 1.432) 5.415 4.431 ( 4.446 5.369 6.043) 9.226 4.700 ( 4.047 7.366 2.353) 8.728 4.943 ( -0.769 -1.930 -7.352) 7.640 5.146 ( -0.156 -1.365 9.694) 9.791 5.308 ( 1.146 3.485 3.677) 5.194 6.237 ( -1.119 -3.164 3.067) 4.547 6.259 ( -2.623 -3.203 2.572) 4.874 6.407 ( 0.512 -0.258 0.569) 0.807 6.496 ( 0.100 1.016 -2.658) 2.847 7.705 ( -0.880 -0.489 23.890) 23.911 7.792 ( 2.379 2.916 25.466) 25.743 8.284 ( 0.727 1.701 11.081) 11.235 8.493 ( 3.734 6.111 15.004) 16.626 9.123 ( 3.662 6.440 5.471) 9.209 9.360 ( -15.830 -27.330 29.779) 43.408 9.665 ( -0.898 -1.508 2.226) 2.834 10.120 ( -4.298 -7.443 15.927) 18.099 11.427 ( 1.296 1.724 13.195) 13.370 12.172 ( 0.682 0.339 0.234) 0.797 12.259 ( 2.023 4.357 2.722) 5.521 12.804 ( 3.266 6.108 -3.799) 7.900 16.062 ( -0.893 -3.397 1.482) 3.813 16.170 ( 0.043 1.724 -0.490) 1.793 16.558 ( -0.626 -0.480 -5.377) 5.435 17.050 ( 4.949 8.318 -16.602) 19.217 17.465 ( 5.368 6.911 -1.725) 8.919 17.525 ( 2.669 6.780 -1.155) 7.377 ======================= Grid point 157 (31/60) ======================= q-point: ( 0.25 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( 8.059 13.192 14.128) 20.942 1.788 ( 12.031 13.567 13.370) 22.529 2.573 ( -5.086 -7.673 9.005) 12.878 2.871 ( -8.672 -4.931 3.830) 10.686 2.923 ( 3.079 -5.325 3.181) 6.925 3.100 ( 10.157 14.426 18.304) 25.423 3.223 ( 3.208 3.381 -6.183) 7.743 3.314 ( 3.744 3.926 -7.036) 8.885 3.445 ( -3.019 -8.050 2.753) 9.027 3.600 ( -3.165 6.063 -4.402) 8.134 3.694 ( -3.150 -6.916 -2.564) 8.020 3.803 ( 2.058 2.166 -3.091) 4.299 3.975 ( 4.256 -0.482 -4.269) 6.048 4.091 ( -3.592 1.617 -1.992) 4.414 4.161 ( -1.217 -0.753 -3.633) 3.905 4.522 ( 1.846 1.029 4.764) 5.212 4.739 ( -4.359 0.295 1.423) 4.594 4.921 ( 1.897 -4.034 -2.272) 5.003 5.182 ( 3.952 2.247 9.332) 10.380 5.365 ( 1.272 3.655 5.900) 7.056 6.171 ( -3.699 -1.487 2.836) 4.893 6.209 ( 0.133 -2.583 1.510) 2.995 6.403 ( -0.077 -1.245 -0.963) 1.576 6.468 ( -2.900 -1.128 -2.573) 4.038 7.683 ( -0.779 -0.653 25.269) 25.290 7.872 ( 3.128 3.248 28.747) 29.098 8.300 ( -1.280 1.672 12.336) 12.514 8.487 ( -3.894 -6.931 30.845) 31.853 9.116 ( 1.720 1.360 11.235) 11.447 9.263 ( 4.701 6.220 4.808) 9.160 9.658 ( -0.368 -0.022 0.925) 0.995 9.959 ( -6.129 -6.965 12.577) 15.629 11.470 ( 1.447 1.913 13.470) 13.681 12.191 ( 1.519 -0.183 0.944) 1.798 12.343 ( 3.424 3.419 3.426) 5.929 12.824 ( -2.235 -1.534 -1.768) 3.236 16.033 ( 0.804 -2.778 2.488) 3.815 16.183 ( -1.920 4.667 -0.910) 5.128 16.543 ( 0.196 -1.774 -4.990) 5.300 17.160 ( 2.613 2.875 -14.042) 14.570 17.619 ( 3.112 3.302 -1.283) 4.715 17.625 ( 4.749 5.549 -3.660) 8.170 ======================= Grid point 158 (32/60) ======================= q-point: ( 0.38 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 3.409 9.711 11.798) 15.656 2.080 ( 7.914 8.862 6.851) 13.715 2.419 ( -5.188 -3.991 8.178) 10.475 2.658 ( -7.957 -4.583 9.170) 12.978 2.965 ( 7.595 -4.409 5.325) 10.270 3.158 ( -3.840 -8.712 7.749) 12.276 3.292 ( 0.971 4.254 -4.237) 6.082 3.372 ( 1.497 0.877 -7.553) 7.750 3.488 ( 3.528 0.602 3.610) 5.084 3.584 ( -0.578 2.447 0.839) 2.651 3.691 ( 2.688 3.718 -0.842) 4.664 3.824 ( -0.475 2.528 -2.703) 3.731 4.036 ( -5.603 1.764 -1.451) 6.051 4.093 ( 4.744 2.210 -4.546) 6.933 4.164 ( 1.782 1.984 -8.526) 8.933 4.480 ( -5.186 -1.717 5.147) 7.505 4.656 ( -2.645 -0.699 -0.745) 2.836 4.911 ( 3.006 -6.777 2.120) 7.711 5.280 ( 3.357 1.984 8.924) 9.739 5.407 ( 0.716 1.765 7.549) 7.786 6.106 ( -1.722 -2.056 2.955) 3.991 6.209 ( -0.347 2.114 -0.034) 2.142 6.378 ( -0.922 -1.370 -3.037) 3.457 6.415 ( -1.316 -0.730 -1.070) 1.847 7.672 ( 0.240 -0.628 26.122) 26.131 7.935 ( -0.194 3.599 32.376) 32.576 8.270 ( -0.112 -2.949 24.783) 24.958 8.380 ( -2.606 -1.203 21.446) 21.638 9.239 ( 4.379 4.375 5.082) 8.009 9.373 ( 2.063 3.391 3.684) 5.415 9.648 ( -0.461 0.161 2.785) 2.828 9.808 ( -3.973 -4.538 9.935) 11.623 11.499 ( -0.070 1.389 13.847) 13.917 12.205 ( 1.591 -2.848 1.941) 3.796 12.437 ( 2.751 4.267 2.733) 5.766 12.747 ( -2.490 -3.162 -1.562) 4.317 16.023 ( 0.882 -2.713 2.988) 4.132 16.199 ( -2.878 6.693 -0.977) 7.351 16.534 ( 1.333 -2.524 -4.860) 5.637 17.207 ( 0.861 1.149 -13.429) 13.506 17.658 ( -0.931 2.049 -1.593) 2.757 17.733 ( 3.553 0.862 -3.327) 4.943 ======================= Grid point 159 (33/60) ======================= q-point: (-0.50 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( -9.644 3.211 11.461) 15.319 2.064 ( -11.568 -3.525 7.530) 14.246 2.446 ( 7.397 3.541 5.390) 9.814 2.614 ( 4.462 2.078 12.324) 13.271 2.977 ( 1.357 -7.733 4.218) 8.913 3.153 ( 8.823 -1.055 7.104) 11.376 3.298 ( -2.965 1.471 -4.571) 5.643 3.379 ( -1.233 -0.540 -7.920) 8.034 3.516 ( -10.768 -2.363 9.569) 14.598 3.532 ( 5.706 -0.409 -2.337) 6.179 3.762 ( 0.625 3.415 -2.396) 4.218 3.845 ( -3.772 5.748 -2.648) 7.367 3.903 ( -5.944 -5.888 -0.541) 8.384 4.130 ( 0.079 1.634 -4.594) 4.877 4.185 ( -2.631 -0.253 -9.311) 9.679 4.527 ( 7.424 8.417 4.986) 12.280 4.616 ( -1.201 -2.589 0.597) 2.916 4.898 ( 3.217 -6.372 1.142) 7.229 5.277 ( -3.344 -1.840 9.095) 9.863 5.427 ( -0.704 0.777 7.562) 7.635 6.091 ( 1.623 0.096 2.735) 3.182 6.211 ( -1.185 1.271 -0.101) 1.741 6.389 ( 1.334 0.294 -3.141) 3.425 6.410 ( 1.778 0.826 -0.712) 2.086 7.678 ( 0.921 -0.325 26.003) 26.021 7.923 ( -3.794 1.442 32.005) 32.261 8.309 ( 7.520 -0.860 32.986) 33.843 8.345 ( -2.413 1.404 13.632) 13.915 9.238 ( -5.783 -1.573 4.973) 7.787 9.379 ( -3.899 0.071 3.920) 5.529 9.648 ( 0.114 0.482 2.864) 2.907 9.806 ( 5.867 1.104 9.843) 11.512 11.493 ( -1.598 0.494 13.861) 13.961 12.191 ( 0.511 -3.190 2.219) 3.920 12.456 ( -3.821 0.297 2.235) 4.437 12.749 ( 4.307 0.667 -1.385) 4.573 16.011 ( 0.695 -2.186 2.904) 3.701 16.209 ( -3.307 5.774 -0.843) 6.707 16.538 ( 1.806 -2.222 -4.928) 5.700 17.210 ( -1.291 -0.083 -13.636) 13.697 17.634 ( -2.950 0.204 -1.142) 3.170 17.752 ( -1.225 -1.220 -3.538) 3.938 ======================= Grid point 160 (34/60) ======================= q-point: (-0.38 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( -16.759 -0.731 13.662) 21.634 1.784 ( -16.588 -3.522 13.670) 21.781 2.604 ( 9.508 -2.042 8.985) 13.240 2.763 ( 5.793 6.539 5.922) 10.554 2.984 ( 4.890 -3.334 0.323) 5.927 3.119 ( -16.898 -2.722 17.969) 24.816 3.224 ( -5.521 -1.224 -4.094) 6.981 3.318 ( -4.744 -1.335 -7.735) 9.172 3.411 ( 7.246 1.290 2.366) 7.731 3.658 ( 5.740 1.229 -5.321) 7.923 3.746 ( -4.992 1.486 -6.787) 8.556 3.760 ( -0.179 -3.619 1.455) 3.905 3.882 ( 1.718 3.132 -0.545) 3.614 4.129 ( -1.204 0.264 -7.272) 7.376 4.177 ( 2.227 0.430 -1.696) 2.832 4.538 ( -4.265 -2.750 4.865) 7.030 4.727 ( 3.841 5.541 2.807) 7.303 4.901 ( 2.969 -2.806 -3.254) 5.223 5.181 ( -4.344 -2.116 9.295) 10.476 5.384 ( -4.065 -0.554 5.835) 7.133 6.156 ( 3.762 2.629 3.372) 5.695 6.217 ( 2.081 -1.097 0.678) 2.448 6.398 ( 0.609 -0.167 -0.587) 0.862 6.475 ( 2.632 1.402 -2.601) 3.956 7.692 ( 1.009 -0.179 25.093) 25.114 7.858 ( -4.203 -0.255 28.658) 28.965 8.317 ( -2.406 0.966 11.410) 11.701 8.472 ( 9.319 0.735 31.873) 33.216 9.121 ( -1.844 -1.026 11.409) 11.602 9.264 ( -8.037 -1.047 4.799) 9.419 9.658 ( 0.205 0.291 0.958) 1.022 9.959 ( 9.172 1.879 12.558) 15.664 11.463 ( -2.254 0.130 13.491) 13.679 12.174 ( -0.187 -0.431 1.458) 1.532 12.362 ( -5.234 -2.340 2.769) 6.367 12.829 ( 2.460 0.870 -1.690) 3.109 16.016 ( 1.796 -0.620 2.409) 3.068 16.198 ( -2.810 2.687 -0.748) 3.959 16.548 ( 1.427 -1.358 -5.113) 5.479 17.161 ( -3.954 -0.937 -14.310) 14.876 17.569 ( -5.178 0.449 -1.166) 5.327 17.669 ( -6.284 -2.492 -3.448) 7.588 ======================= Grid point 165 (35/60) ======================= q-point: ( 0.25 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( 5.406 12.392 9.400) 16.466 2.048 ( 8.171 11.406 9.710) 17.063 2.449 ( -4.352 -5.055 8.604) 10.886 2.733 ( 1.689 -6.918 6.643) 9.738 2.833 ( -5.586 -3.086 6.974) 9.453 3.139 ( -5.391 -9.715 7.912) 13.640 3.308 ( 2.154 4.251 -5.585) 7.342 3.366 ( 0.614 1.938 -7.228) 7.509 3.473 ( 1.715 5.206 3.699) 6.613 3.572 ( 2.962 -0.822 4.253) 5.248 3.750 ( -3.006 6.946 -2.970) 8.130 3.822 ( 1.084 -0.421 -1.864) 2.197 3.987 ( 9.843 3.144 -3.701) 10.976 4.132 ( -1.919 1.548 -5.250) 5.801 4.174 ( 0.135 2.052 -7.482) 7.760 4.551 ( -3.035 2.213 3.841) 5.372 4.693 ( 0.893 -6.553 3.569) 7.515 4.789 ( -3.841 -6.534 0.977) 7.642 5.261 ( 3.022 5.040 8.253) 10.131 5.420 ( -0.486 1.171 7.252) 7.362 6.104 ( -1.250 -3.575 1.786) 4.187 6.223 ( 1.583 2.823 0.717) 3.315 6.384 ( -0.794 -0.516 -2.159) 2.358 6.425 ( -1.843 -3.413 -1.937) 4.336 7.670 ( -0.740 -0.658 26.418) 26.437 7.949 ( 3.583 4.735 31.625) 32.178 8.278 ( -5.648 -6.206 32.375) 33.445 8.381 ( 1.262 -0.711 14.579) 14.651 9.219 ( 4.230 7.302 4.844) 9.730 9.376 ( 2.234 4.462 4.002) 6.397 9.654 ( -0.087 -0.148 2.866) 2.872 9.821 ( -3.876 -6.932 10.213) 12.938 11.504 ( 1.278 1.496 13.458) 13.602 12.163 ( -0.141 -1.700 2.218) 2.798 12.445 ( 2.592 6.393 2.028) 7.191 12.756 ( -3.228 -5.352 -1.156) 6.356 15.996 ( 0.027 -1.009 3.303) 3.454 16.277 ( 2.213 4.538 -1.883) 5.388 16.500 ( -1.752 -2.512 -4.278) 5.261 17.207 ( 0.917 1.837 -13.867) 14.018 17.660 ( 3.579 1.850 -1.375) 4.257 17.718 ( -0.521 2.888 -3.141) 4.299 ======================= Grid point 166 (36/60) ======================= q-point: ( 0.38 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( -2.044 6.402 9.024) 11.251 2.176 ( -2.400 1.062 6.415) 6.931 2.388 ( 0.989 -0.640 4.277) 4.436 2.653 ( -4.280 5.840 12.666) 14.589 2.838 ( 5.183 -8.718 9.825) 14.121 2.989 ( 3.678 -6.088 7.415) 10.275 3.366 ( -1.917 2.693 -5.849) 6.718 3.383 ( 0.319 0.315 -7.657) 7.670 3.444 ( 1.792 -2.594 -5.482) 6.324 3.647 ( -2.606 2.456 10.274) 10.880 3.775 ( 0.315 3.467 -2.978) 4.581 3.831 ( 1.099 -2.219 -2.923) 3.831 4.087 ( -7.494 4.003 -2.568) 8.876 4.137 ( 1.550 1.469 -6.024) 6.392 4.204 ( 0.706 0.758 -5.995) 6.084 4.525 ( -0.087 6.732 5.583) 8.747 4.627 ( -3.068 -2.271 0.327) 3.831 4.729 ( 6.585 -10.065 4.058) 12.694 5.331 ( -1.993 2.893 8.050) 8.784 5.409 ( 1.630 -1.666 7.822) 8.162 6.070 ( 0.283 -0.946 1.371) 1.690 6.274 ( -2.368 3.645 0.128) 4.348 6.362 ( 1.784 -1.126 -1.854) 2.808 6.385 ( 0.147 -1.577 -2.387) 2.865 7.662 ( 0.313 -0.364 26.903) 26.907 8.023 ( -3.466 5.092 33.832) 34.388 8.176 ( 3.905 -5.546 34.910) 35.563 8.388 ( -0.829 0.910 11.236) 11.304 9.321 ( -2.371 3.782 3.592) 5.729 9.402 ( 0.745 -0.706 3.206) 3.366 9.664 ( -0.874 1.528 5.455) 5.732 9.733 ( 1.642 -3.013 8.283) 8.966 11.521 ( -0.573 0.754 13.463) 13.497 12.148 ( 0.856 -1.928 2.629) 3.370 12.535 ( -2.315 4.890 1.049) 5.511 12.669 ( 2.453 -4.454 -0.721) 5.136 15.990 ( 0.253 -0.744 3.569) 3.655 16.330 ( -3.510 6.241 -2.350) 7.536 16.465 ( 2.683 -4.455 -3.852) 6.472 17.224 ( -0.226 0.485 -14.002) 14.013 17.690 ( -2.057 1.689 -1.623) 3.117 17.734 ( 1.492 -0.899 -2.583) 3.115 ======================= Grid point 219 (37/60) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 0.000 0.000 23.954) 23.954 1.627 ( 0.000 -0.000 23.954) 23.954 2.749 ( 0.000 0.000 -10.708) 10.708 2.749 ( -0.000 0.000 -10.708) 10.708 3.016 ( 0.000 0.000 39.330) 39.330 3.163 ( 0.000 0.000 -5.541) 5.541 3.163 ( -0.000 0.000 -5.541) 5.541 3.175 ( 0.000 -0.000 -6.432) 6.432 3.175 ( 0.000 0.000 -6.432) 6.432 3.291 ( 0.000 0.000 8.487) 8.487 4.041 ( 0.000 -0.000 -13.828) 13.828 4.201 ( 0.000 0.000 3.119) 3.119 4.229 ( -0.000 0.000 3.570) 3.570 4.279 ( 0.000 -0.000 4.653) 4.653 4.279 ( 0.000 -0.000 4.653) 4.653 4.397 ( 0.000 -0.000 1.699) 1.699 4.397 ( 0.000 -0.000 1.699) 1.699 4.721 ( 0.000 0.000 -15.299) 15.299 5.280 ( 0.000 -0.000 2.288) 2.288 5.341 ( 0.000 -0.000 2.514) 2.514 6.414 ( -0.000 0.000 2.547) 2.547 6.414 ( -0.000 0.000 2.547) 2.547 6.417 ( 0.000 -0.000 2.747) 2.747 6.417 ( -0.000 0.000 2.747) 2.747 8.165 ( -0.000 0.000 18.627) 18.627 8.165 ( -0.000 -0.000 18.627) 18.627 8.457 ( -0.000 -0.000 7.711) 7.711 8.457 ( -0.000 0.000 7.711) 7.711 9.125 ( 0.000 0.000 7.486) 7.486 9.545 ( -0.000 0.000 -4.698) 4.698 10.747 ( 0.000 0.000 22.593) 22.593 11.675 ( 0.000 -0.000 13.866) 13.866 11.675 ( 0.000 0.000 13.866) 13.866 11.724 ( 0.000 -0.000 -6.757) 6.757 12.145 ( 0.000 -0.000 -1.432) 1.432 12.145 ( 0.000 -0.000 -1.432) 1.432 16.167 ( -0.000 0.000 1.490) 1.490 16.167 ( -0.000 0.000 1.490) 1.490 16.438 ( 0.000 0.000 -6.305) 6.305 16.438 ( 0.000 0.000 -6.305) 6.305 17.326 ( 0.000 -0.000 1.057) 1.057 17.372 ( 0.000 0.000 -0.283) 0.283 ======================= Grid point 220 (38/60) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 6.955 4.101 22.428) 23.837 1.732 ( 8.588 4.871 22.267) 24.358 2.782 ( 2.802 1.405 -9.522) 10.025 2.810 ( 4.607 2.898 -9.845) 11.249 3.052 ( -5.789 -3.933 -1.288) 7.116 3.092 ( -0.878 1.172 6.098) 6.272 3.133 ( 7.518 3.749 26.175) 27.490 3.168 ( -2.124 -2.254 -1.364) 3.384 3.255 ( 3.948 2.868 -7.208) 8.704 3.366 ( 5.306 2.968 -1.267) 6.210 3.916 ( -9.845 -5.619 -9.485) 14.781 4.043 ( -9.104 -5.086 2.043) 10.627 4.080 ( -6.384 -4.501 2.371) 8.163 4.221 ( -5.439 -1.086 3.848) 6.751 4.336 ( -3.441 -4.583 1.637) 5.960 4.451 ( 7.256 5.536 4.836) 10.329 4.579 ( 10.305 5.728 0.968) 11.830 4.724 ( 0.543 0.328 -14.580) 14.593 5.311 ( 1.745 1.764 2.645) 3.626 5.320 ( -0.206 -0.884 3.847) 3.953 6.360 ( -2.965 -2.280 3.589) 5.184 6.371 ( -2.863 -1.016 2.839) 4.158 6.434 ( -0.086 0.122 1.423) 1.431 6.451 ( 1.176 0.442 0.329) 1.298 8.164 ( 0.002 -0.123 18.885) 18.885 8.209 ( 3.892 2.397 19.468) 19.998 8.464 ( 0.527 0.251 7.584) 7.606 8.553 ( 8.154 4.736 6.820) 11.637 9.172 ( 3.960 2.284 7.228) 8.552 9.557 ( 0.906 0.523 -4.072) 4.204 10.616 ( -10.502 -6.045 17.651) 21.410 10.664 ( -43.737 -25.291 20.300) 54.449 11.690 ( 1.316 0.824 13.928) 14.014 12.150 ( 0.666 0.337 -1.046) 1.285 12.237 ( 6.871 4.053 2.087) 8.246 12.469 ( 22.972 13.180 -5.123) 26.976 16.145 ( -1.805 -0.503 2.292) 2.961 16.166 ( 0.104 -0.475 1.680) 1.749 16.438 ( 0.049 -0.043 -6.400) 6.400 16.568 ( 9.417 5.505 -11.342) 15.736 17.371 ( 3.969 2.336 0.951) 4.703 17.425 ( 4.369 2.481 -0.540) 5.054 ======================= Grid point 221 (39/60) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( 10.121 6.111 19.290) 22.625 1.954 ( 10.640 5.837 18.891) 22.453 2.816 ( -2.550 -3.446 1.124) 4.431 2.900 ( 2.234 4.496 -7.260) 8.827 2.959 ( -0.779 0.253 -1.707) 1.893 3.081 ( 0.717 -1.952 -3.346) 3.940 3.102 ( -0.957 -0.227 -2.459) 2.649 3.351 ( 5.287 4.079 -2.992) 7.317 3.412 ( 13.806 6.734 22.790) 27.483 3.482 ( 4.438 2.493 -4.650) 6.895 3.682 ( -10.007 -5.539 -4.614) 12.333 3.856 ( -6.815 -4.339 0.544) 8.097 3.948 ( -5.387 -3.041 0.091) 6.187 4.106 ( -6.086 -1.135 1.755) 6.435 4.214 ( -4.364 -4.789 0.316) 6.487 4.587 ( 3.413 2.294 2.748) 4.946 4.717 ( 1.612 -0.122 -3.423) 3.786 4.800 ( 5.783 4.761 -4.786) 8.889 5.323 ( 1.809 1.735 5.942) 6.449 5.394 ( 4.921 1.778 2.833) 5.950 6.279 ( -3.773 -2.647 3.733) 5.931 6.302 ( -3.734 -1.480 2.623) 4.798 6.419 ( -1.933 0.352 -0.348) 1.995 6.442 ( -1.243 -2.298 -1.488) 3.007 8.164 ( 0.264 -0.252 19.410) 19.413 8.330 ( 5.980 4.412 21.641) 22.881 8.477 ( 1.088 -0.097 7.537) 7.616 8.783 ( 11.376 6.805 6.327) 14.689 9.284 ( 5.728 3.204 6.369) 9.145 9.557 ( -2.690 -1.562 0.663) 3.180 9.896 ( -23.172 -13.451 23.902) 35.905 10.349 ( -12.659 -7.306 10.442) 17.963 11.732 ( 2.152 1.611 14.270) 14.522 12.177 ( 1.822 1.385 -0.282) 2.306 12.388 ( 5.922 3.124 5.536) 8.687 12.757 ( 4.999 2.540 -3.723) 6.731 16.118 ( -1.507 1.212 3.467) 3.970 16.163 ( 0.701 -1.579 2.376) 2.938 16.437 ( 0.015 -0.258 -6.563) 6.568 16.761 ( 6.855 4.109 -15.603) 17.530 17.486 ( 5.346 3.782 0.143) 6.550 17.540 ( 5.767 2.699 -1.198) 6.479 ======================= Grid point 222 (40/60) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( 8.911 4.966 16.785) 19.642 2.169 ( 8.292 4.804 14.436) 17.327 2.670 ( -7.271 -4.263 7.148) 11.052 2.896 ( -4.727 -1.983 5.892) 7.810 3.029 ( 6.523 4.493 -3.562) 8.685 3.105 ( 3.800 1.398 -1.988) 4.511 3.150 ( 2.451 1.436 -9.760) 10.165 3.430 ( -7.033 -2.248 1.317) 7.500 3.469 ( -3.763 -5.817 -7.013) 9.857 3.493 ( 3.565 2.169 -4.335) 6.017 3.679 ( 2.427 2.594 3.654) 5.096 3.819 ( -1.793 -2.492 2.141) 3.743 3.876 ( 6.845 5.095 2.870) 9.003 4.035 ( -1.344 0.429 0.456) 1.482 4.124 ( -1.932 -2.261 -0.163) 2.978 4.620 ( -0.016 0.560 -2.006) 2.083 4.674 ( -4.425 -3.789 4.587) 7.415 4.915 ( 2.865 3.408 -2.609) 5.160 5.412 ( 4.999 3.176 6.654) 8.908 5.496 ( 4.612 1.248 4.114) 6.305 6.198 ( -3.496 -0.335 2.219) 4.154 6.231 ( -2.294 -2.331 3.042) 4.467 6.356 ( -4.228 -2.042 -3.366) 5.777 6.405 ( -0.632 -1.088 -0.702) 1.441 8.167 ( 0.298 -0.215 19.872) 19.875 8.437 ( 0.941 2.680 16.549) 16.791 8.529 ( 5.651 1.144 15.802) 16.821 8.987 ( 4.110 3.140 13.831) 14.767 9.386 ( -5.205 -3.553 14.463) 15.776 9.404 ( 3.951 2.207 5.474) 7.102 9.691 ( -0.970 -0.624 3.964) 4.128 10.085 ( -10.513 -5.928 5.993) 13.475 11.783 ( 1.743 1.520 15.011) 15.188 12.234 ( 2.419 2.143 0.464) 3.265 12.484 ( 3.452 1.263 5.470) 6.590 12.762 ( -2.628 -1.997 -1.888) 3.803 16.119 ( -0.852 2.833 3.377) 4.490 16.158 ( 1.050 -2.544 3.900) 4.773 16.434 ( 0.000 -0.280 -6.657) 6.663 16.869 ( 2.996 1.790 -15.933) 16.310 17.589 ( 2.763 2.695 -0.138) 3.862 17.648 ( 4.269 1.491 -2.283) 5.066 ======================= Grid point 223 (41/60) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( 0.000 0.000 16.144) 16.144 2.278 ( 0.000 0.000 10.808) 10.808 2.565 ( -0.000 -0.000 9.285) 9.285 2.831 ( -0.000 0.000 8.127) 8.127 3.162 ( -0.000 -0.000 -6.499) 6.499 3.167 ( 0.000 0.000 0.682) 0.682 3.181 ( -0.000 -0.000 -6.148) 6.148 3.292 ( 0.000 0.000 5.537) 5.537 3.362 ( -0.000 -0.000 -9.188) 9.188 3.586 ( 0.000 0.000 -5.961) 5.961 3.670 ( 0.000 0.000 -4.000) 4.000 3.776 ( 0.000 -0.000 -5.342) 5.342 3.985 ( -0.000 0.000 1.962) 1.962 4.056 ( -0.000 0.000 1.043) 1.043 4.127 ( 0.000 0.000 6.172) 6.172 4.574 ( 0.000 -0.000 6.612) 6.612 4.625 ( 0.000 -0.000 -0.730) 0.730 4.955 ( 0.000 0.000 -2.043) 2.043 5.489 ( 0.000 0.000 6.995) 6.995 5.539 ( 0.000 -0.000 5.164) 5.164 6.173 ( 0.000 -0.000 -0.397) 0.397 6.192 ( 0.000 0.000 4.653) 4.653 6.298 ( 0.000 0.000 -3.925) 3.925 6.394 ( 0.000 0.000 -1.093) 1.093 8.168 ( 0.000 0.000 20.060) 20.060 8.450 ( 0.000 -0.000 12.676) 12.676 8.604 ( -0.000 0.000 21.606) 21.606 8.992 ( 0.000 -0.000 24.178) 24.178 9.364 ( 0.000 0.000 6.455) 6.455 9.462 ( -0.000 0.000 4.285) 4.285 9.693 ( 0.000 0.000 2.193) 2.193 9.944 ( -0.000 -0.000 4.423) 4.423 11.807 ( 0.000 0.000 15.503) 15.503 12.271 ( -0.000 -0.000 0.887) 0.887 12.527 ( 0.000 0.000 4.657) 4.657 12.709 ( 0.000 -0.000 -1.295) 1.295 16.130 ( -0.000 0.000 1.563) 1.563 16.151 ( 0.000 -0.000 6.187) 6.187 16.433 ( 0.000 0.000 -6.680) 6.680 16.901 ( 0.000 0.000 -15.766) 15.766 17.625 ( 0.000 0.000 -0.080) 0.080 17.693 ( 0.000 0.000 -2.751) 2.751 ======================= Grid point 229 (42/60) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 6.522 10.553 19.827) 23.389 1.884 ( 5.461 10.241 20.093) 23.204 2.821 ( -0.324 2.093 -4.231) 4.732 2.888 ( 3.430 2.273 -6.417) 7.623 2.962 ( -1.998 -4.544 -0.321) 4.974 3.056 ( -0.862 -0.448 -5.053) 5.145 3.145 ( -1.738 -1.439 -0.064) 2.257 3.309 ( 4.976 5.628 2.377) 7.879 3.327 ( 5.525 12.120 21.024) 24.889 3.462 ( 3.381 6.097 -6.036) 9.222 3.748 ( -5.736 -10.263 -5.609) 13.027 3.905 ( -5.263 -8.309 1.060) 9.893 3.971 ( -3.380 -5.708 1.079) 6.721 4.140 ( -0.973 -6.042 2.321) 6.545 4.249 ( -5.383 -5.101 0.120) 7.417 4.551 ( 3.122 4.658 4.657) 7.289 4.729 ( 1.403 6.447 -2.696) 7.128 4.748 ( 4.297 3.078 -8.284) 9.827 5.303 ( 0.545 -0.004 5.660) 5.687 5.376 ( 1.976 4.701 2.628) 5.737 6.305 ( -2.661 -3.046 3.367) 5.263 6.321 ( -1.368 -4.178 3.173) 5.421 6.416 ( -0.501 -1.784 0.171) 1.861 6.460 ( -0.733 -0.199 -1.297) 1.503 8.167 ( -0.141 0.390 19.337) 19.341 8.287 ( 3.804 5.500 20.883) 21.927 8.484 ( 0.617 1.754 7.515) 7.742 8.705 ( 6.177 10.422 6.217) 13.617 9.252 ( 3.263 5.734 6.644) 9.363 9.566 ( -0.290 -0.496 -1.926) 2.010 10.056 ( -17.387 -30.021 25.439) 43.020 10.425 ( -7.247 -12.537 12.168) 18.914 11.718 ( 1.377 1.917 14.000) 14.198 12.169 ( 0.848 1.097 -0.825) 1.613 12.343 ( 3.536 6.433 5.424) 9.127 12.722 ( 4.926 8.974 -4.354) 11.124 16.115 ( 0.063 -1.861 3.851) 4.277 16.175 ( -0.378 1.206 1.272) 1.793 16.435 ( -0.331 -0.189 -6.247) 6.259 16.715 ( 4.694 7.868 -15.062) 17.630 17.454 ( 3.737 5.676 0.273) 6.801 17.505 ( 2.735 5.466 -0.882) 6.175 ======================= Grid point 230 (43/60) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 6.199 9.507 17.221) 20.625 2.096 ( 8.332 9.321 16.028) 20.327 2.741 ( -6.067 -4.464 7.310) 10.496 2.907 ( 0.777 -4.556 -0.854) 4.700 2.982 ( 1.942 1.974 0.408) 2.799 3.066 ( 2.242 3.061 -7.101) 8.051 3.141 ( 1.050 2.173 -5.063) 5.609 3.383 ( 2.586 -0.826 -7.304) 7.792 3.517 ( -3.402 -3.907 6.871) 8.605 3.546 ( -1.499 4.816 -5.870) 7.739 3.640 ( 4.850 5.404 9.877) 12.259 3.791 ( 0.938 -0.295 2.039) 2.264 3.880 ( -1.790 -2.667 -2.531) 4.090 4.072 ( -2.109 -2.398 0.482) 3.229 4.127 ( -2.943 -3.026 -0.888) 4.313 4.606 ( 1.224 0.050 0.965) 1.560 4.738 ( -3.839 1.826 -0.820) 4.329 4.872 ( 5.061 1.084 -1.790) 5.477 5.351 ( 4.015 2.107 6.828) 8.196 5.463 ( 2.700 4.694 3.379) 6.383 6.236 ( -2.221 -2.226 3.301) 4.559 6.246 ( -2.653 -3.511 2.104) 4.878 6.382 ( -1.327 -3.018 -1.178) 3.501 6.421 ( -2.540 -0.809 -2.134) 3.414 8.167 ( -0.229 0.484 20.096) 20.104 8.431 ( 6.373 5.817 23.407) 24.946 8.504 ( -1.127 2.903 7.565) 8.181 8.919 ( 7.718 6.231 9.388) 13.658 9.367 ( 3.358 4.818 5.789) 8.246 9.450 ( -7.460 -9.035 14.698) 18.796 9.714 ( -3.353 -3.238 8.179) 9.414 10.176 ( -8.867 -10.024 7.245) 15.218 11.767 ( 2.077 1.852 14.311) 14.579 12.203 ( 2.239 0.674 -0.065) 2.339 12.446 ( 3.040 3.214 6.318) 7.713 12.783 ( -1.349 -0.427 -2.416) 2.800 16.115 ( 1.374 -1.359 5.668) 5.988 16.179 ( -1.488 3.251 0.687) 3.640 16.426 ( -0.068 -0.830 -5.969) 6.027 16.838 ( 3.352 3.444 -16.081) 16.784 17.579 ( 4.180 4.808 -1.115) 6.468 17.596 ( 2.770 3.201 -0.993) 4.348 ======================= Grid point 231 (44/60) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( 4.353 6.828 14.989) 17.036 2.275 ( 2.717 5.633 12.047) 13.574 2.600 ( -4.999 -3.487 9.038) 10.901 2.838 ( -2.294 -1.841 6.992) 7.586 3.077 ( 7.246 -0.021 3.053) 7.863 3.155 ( 3.019 1.415 -9.536) 10.102 3.182 ( 0.727 2.572 -4.449) 5.190 3.315 ( -4.409 -7.868 2.631) 9.395 3.371 ( -3.966 -2.832 -4.551) 6.668 3.588 ( 1.438 4.903 -7.078) 8.730 3.712 ( -0.752 1.441 -1.974) 2.556 3.768 ( -1.729 -2.602 -4.602) 5.562 3.970 ( 2.749 3.101 0.305) 4.155 4.050 ( 0.643 -0.188 0.506) 0.840 4.126 ( 2.754 4.490 5.182) 7.389 4.614 ( 0.361 -0.461 1.996) 2.081 4.640 ( -6.630 -0.153 3.189) 7.359 4.926 ( 2.349 -2.665 -0.745) 3.630 5.449 ( 3.957 1.238 7.105) 8.226 5.535 ( 1.641 2.048 4.615) 5.309 6.163 ( -1.605 -4.063 2.132) 4.861 6.220 ( -0.589 2.439 1.455) 2.900 6.312 ( -2.788 -1.790 -3.053) 4.505 6.391 ( -0.141 -0.991 -1.481) 1.788 8.170 ( -0.008 0.403 20.551) 20.555 8.499 ( -2.881 3.689 10.792) 11.763 8.586 ( 4.584 4.656 23.214) 24.116 8.981 ( -0.877 -3.968 23.576) 23.924 9.353 ( 1.557 0.648 7.234) 7.428 9.456 ( 1.652 2.523 4.025) 5.029 9.700 ( 0.200 1.621 2.463) 2.955 9.966 ( -5.452 -6.163 4.563) 9.409 11.807 ( 0.665 0.846 14.851) 14.890 12.240 ( 2.068 -1.764 0.899) 2.863 12.518 ( 2.228 2.676 4.783) 5.916 12.720 ( -2.572 -2.404 -1.139) 3.700 16.116 ( 0.225 -1.553 5.944) 6.147 16.195 ( -1.384 4.775 1.161) 5.105 16.420 ( 0.638 -1.300 -5.903) 6.078 16.895 ( 1.150 0.908 -15.954) 16.021 17.636 ( -0.206 1.849 -0.576) 1.947 17.674 ( 2.691 1.237 -2.213) 3.698 ======================= Grid point 232 (45/60) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( -7.392 -0.326 14.146) 15.964 2.277 ( -7.062 0.658 12.938) 14.755 2.589 ( 5.856 1.976 8.130) 10.213 2.846 ( 2.231 1.988 8.695) 9.194 3.071 ( -4.188 -7.453 1.990) 8.777 3.139 ( -2.029 -1.468 -5.562) 6.100 3.184 ( -1.749 0.188 -8.755) 8.930 3.323 ( 7.225 1.974 5.855) 9.506 3.382 ( 5.653 0.240 -7.549) 9.434 3.621 ( -4.604 3.782 -5.296) 7.971 3.673 ( -1.039 -0.524 -5.692) 5.810 3.772 ( 3.190 -0.165 -4.669) 5.657 3.981 ( -3.494 -0.375 4.585) 5.777 4.041 ( -2.343 -1.240 0.436) 2.686 4.127 ( -3.741 0.161 3.844) 5.367 4.604 ( 0.471 0.195 -1.142) 1.251 4.658 ( 3.809 5.885 5.906) 9.167 4.905 ( -0.418 -4.896 -0.728) 4.968 5.447 ( -3.005 -2.527 7.109) 8.122 5.553 ( -1.678 -0.039 4.369) 4.681 6.142 ( 2.586 -0.744 1.956) 3.327 6.231 ( -0.642 1.429 2.144) 2.655 6.313 ( 2.777 1.464 -3.748) 4.889 6.395 ( 1.372 -0.118 -1.214) 1.836 8.173 ( -0.039 0.344 20.461) 20.464 8.475 ( -3.704 2.399 13.915) 14.598 8.614 ( -4.471 0.563 19.807) 20.313 8.969 ( 3.244 -1.834 23.707) 23.998 9.352 ( -0.970 -0.958 7.409) 7.534 9.466 ( -2.782 0.119 4.129) 4.980 9.702 ( -1.522 0.682 2.483) 2.991 9.962 ( 8.022 1.518 4.499) 9.322 11.801 ( -1.486 -0.401 14.844) 14.924 12.230 ( -0.151 -2.973 1.106) 3.175 12.527 ( -2.812 -0.253 4.480) 5.295 12.725 ( 3.774 1.210 -1.034) 4.096 16.100 ( -0.409 -0.967 5.657) 5.753 16.209 ( -1.947 3.468 1.393) 4.214 16.423 ( 1.032 -1.042 -5.880) 6.060 16.895 ( -1.403 -0.566 -16.005) 16.077 17.622 ( -2.524 0.017 -0.161) 2.529 17.688 ( -1.496 -0.688 -2.537) 3.025 ======================= Grid point 233 (46/60) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( -12.108 -0.836 16.839) 20.757 2.099 ( -11.582 -2.437 16.326) 20.165 2.752 ( 8.660 3.132 5.980) 10.980 2.878 ( 0.424 -2.005 3.131) 3.743 2.972 ( -2.718 -0.497 -2.980) 4.064 3.092 ( -1.132 -1.558 -5.354) 5.690 3.136 ( -2.965 0.457 -6.096) 6.794 3.383 ( -1.496 -2.630 -5.955) 6.680 3.513 ( 6.056 1.453 5.676) 8.427 3.573 ( -5.940 1.945 -8.963) 10.927 3.632 ( -5.095 -0.783 9.642) 10.934 3.798 ( -1.773 -2.135 4.539) 5.320 3.866 ( 4.719 1.479 -0.498) 4.970 4.046 ( 2.556 1.600 -0.451) 3.049 4.155 ( 4.625 -0.003 -0.905) 4.712 4.603 ( -0.591 -0.762 -0.296) 1.009 4.772 ( -0.161 5.920 1.034) 6.012 4.827 ( -2.590 -4.946 -2.523) 6.126 5.350 ( -4.272 -2.257 6.897) 8.421 5.477 ( -5.664 -0.987 3.034) 6.501 6.222 ( 5.410 1.661 2.685) 6.264 6.253 ( 2.404 0.158 2.972) 3.826 6.373 ( 2.839 0.358 -1.705) 3.331 6.433 ( 2.228 0.847 -1.772) 2.970 8.173 ( -0.280 0.119 19.946) 19.948 8.404 ( -6.387 -0.339 20.993) 21.946 8.530 ( -4.058 0.220 9.990) 10.785 8.910 ( -8.695 -3.045 9.595) 13.302 9.373 ( -6.553 -0.947 5.544) 8.636 9.450 ( 11.773 1.970 14.902) 19.093 9.715 ( 4.493 1.236 8.155) 9.393 10.174 ( 13.243 2.750 7.231) 15.337 11.760 ( -2.509 -0.458 14.327) 14.552 12.194 ( -1.391 -1.051 0.149) 1.750 12.455 ( -4.653 -1.562 6.067) 7.804 12.789 ( 0.944 0.569 -2.395) 2.636 16.093 ( 0.304 0.112 5.174) 5.184 16.198 ( -1.805 1.069 1.140) 2.387 16.431 ( 0.709 -0.587 -5.981) 6.051 16.836 ( -4.718 -1.122 -16.118) 16.832 17.556 ( -5.114 -0.195 -0.093) 5.119 17.616 ( -5.247 -1.721 -1.913) 5.844 ======================= Grid point 238 (47/60) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 4.560 8.190 13.881) 16.750 2.288 ( 4.860 8.766 13.039) 16.446 2.620 ( -3.619 -7.783 8.436) 12.034 2.880 ( -0.560 2.133 5.986) 6.379 2.979 ( 1.072 -1.116 5.123) 5.351 3.127 ( 1.689 1.984 -7.855) 8.275 3.188 ( 1.544 2.450 -6.961) 7.539 3.319 ( -4.393 -5.339 1.877) 7.164 3.394 ( -3.263 -6.261 -2.298) 7.425 3.634 ( -1.161 3.620 -6.825) 7.812 3.693 ( 3.640 1.501 -4.474) 5.960 3.776 ( -1.256 -2.817 -2.990) 4.296 3.969 ( 3.258 6.909 5.052) 9.158 4.035 ( 0.195 -0.947 -2.266) 2.464 4.127 ( 2.294 4.437 3.200) 5.932 4.603 ( 0.245 -0.059 -0.346) 0.428 4.759 ( -4.728 -1.400 3.263) 5.913 4.828 ( 2.591 -3.380 1.955) 4.686 5.419 ( 2.488 4.421 6.925) 8.584 5.538 ( 0.315 2.260 4.011) 4.614 6.147 ( -1.527 -4.445 2.346) 5.253 6.240 ( 0.383 1.305 0.758) 1.557 6.335 ( -1.049 -1.998 -2.239) 3.179 6.387 ( -1.826 -2.469 -1.939) 3.632 8.175 ( -0.103 0.227 20.949) 20.950 8.528 ( 4.800 3.305 13.392) 14.605 8.596 ( 0.749 6.919 19.914) 21.094 8.954 ( -1.339 -3.911 23.197) 23.563 9.340 ( 0.543 0.931 8.166) 8.237 9.462 ( 1.210 3.114 3.919) 5.149 9.710 ( 0.868 1.658 2.773) 3.346 9.983 ( -5.265 -9.518 4.648) 11.828 11.800 ( 1.244 1.462 14.174) 14.303 12.201 ( 0.285 -0.485 1.054) 1.195 12.517 ( 1.761 4.109 4.748) 6.521 12.736 ( -2.714 -4.151 -0.946) 5.049 16.099 ( 0.569 -0.307 6.802) 6.832 16.247 ( 1.412 3.434 -0.735) 3.785 16.404 ( -1.123 -1.520 -4.751) 5.113 16.888 ( 1.054 1.769 -16.199) 16.329 17.636 ( 2.808 2.007 -0.816) 3.546 17.666 ( 0.074 2.811 -1.851) 3.367 ======================= Grid point 239 (48/60) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( -3.922 2.752 11.380) 12.347 2.370 ( 0.417 4.704 12.688) 13.538 2.519 ( 1.234 -4.145 8.204) 9.274 2.887 ( -2.270 6.382 8.626) 10.968 3.026 ( 1.714 -5.871 6.445) 8.885 3.102 ( 2.163 -3.670 -1.824) 4.634 3.227 ( -2.592 1.627 -5.053) 5.908 3.258 ( 2.467 0.902 -0.191) 2.633 3.312 ( 0.978 -3.034 -5.519) 6.374 3.663 ( -0.296 2.750 -7.627) 8.113 3.718 ( 0.370 -2.420 -8.006) 8.372 3.748 ( -1.373 1.768 -2.647) 3.467 4.005 ( -0.428 1.260 -3.085) 3.359 4.033 ( 0.671 -1.190 -2.742) 3.063 4.227 ( -2.169 3.549 7.501) 8.577 4.616 ( -0.399 0.026 -1.574) 1.624 4.680 ( -1.873 5.148 7.620) 9.385 4.822 ( 3.137 -7.169 3.742) 8.674 5.480 ( -1.368 2.010 6.344) 6.793 5.542 ( 1.379 -1.344 4.953) 5.314 6.105 ( 0.488 -1.488 1.956) 2.505 6.280 ( -1.692 2.753 0.435) 3.260 6.293 ( 0.097 0.243 -3.914) 3.923 6.355 ( 1.614 -2.677 -1.316) 3.391 8.176 ( -0.033 0.172 21.354) 21.355 8.564 ( -2.112 2.434 7.557) 8.216 8.696 ( -2.167 5.878 27.319) 28.028 8.867 ( 3.068 -6.471 28.380) 29.270 9.395 ( -1.992 2.877 3.462) 4.922 9.472 ( 1.186 -1.141 3.177) 3.578 9.751 ( -1.679 3.200 2.726) 4.527 9.860 ( 2.278 -4.374 3.436) 6.011 11.817 ( -0.326 0.331 14.139) 14.147 12.198 ( 0.711 -1.563 1.687) 2.407 12.578 ( -1.469 2.986 2.901) 4.415 12.667 ( 1.735 -2.902 0.345) 3.399 16.099 ( -0.050 -0.278 7.193) 7.199 16.288 ( -2.365 4.338 -1.441) 5.147 16.380 ( 1.712 -2.807 -4.091) 5.248 16.905 ( -0.125 0.205 -16.229) 16.231 17.663 ( -1.377 1.166 -0.952) 2.040 17.687 ( 0.762 -0.161 -1.850) 2.007 ======================= Grid point 292 (49/60) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( -0.000 0.000 20.710) 20.710 2.091 ( 0.000 0.000 20.710) 20.710 2.474 ( 0.000 0.000 -16.046) 16.046 2.474 ( 0.000 -0.000 -16.046) 16.046 3.083 ( 0.000 0.000 -2.071) 2.071 3.083 ( -0.000 -0.000 -2.071) 2.071 3.083 ( 0.000 0.000 -2.211) 2.211 3.083 ( 0.000 0.000 -2.211) 2.211 3.499 ( 0.000 0.000 11.429) 11.429 3.723 ( 0.000 -0.000 14.661) 14.661 3.778 ( 0.000 0.000 2.792) 2.792 4.225 ( 0.000 0.000 -8.630) 8.630 4.263 ( -0.000 -0.000 2.730) 2.730 4.359 ( 0.000 -0.000 3.081) 3.081 4.359 ( 0.000 0.000 3.081) 3.081 4.366 ( 0.000 0.000 -14.284) 14.284 4.403 ( -0.000 0.000 -1.037) 1.037 4.403 ( 0.000 -0.000 -1.037) 1.037 5.331 ( 0.000 0.000 2.295) 2.295 5.362 ( 0.000 -0.000 -0.396) 0.396 6.454 ( 0.000 -0.000 1.134) 1.134 6.454 ( -0.000 0.000 1.134) 1.134 6.457 ( 0.000 0.000 0.954) 0.954 6.457 ( -0.000 0.000 0.954) 0.954 8.457 ( 0.000 0.000 9.213) 9.213 8.457 ( 0.000 0.000 9.213) 9.213 8.546 ( -0.000 0.000 0.375) 0.375 8.546 ( 0.000 -0.000 0.375) 0.375 9.283 ( 0.000 0.000 7.548) 7.548 9.429 ( 0.000 -0.000 -6.412) 6.412 11.186 ( 0.000 0.000 19.195) 19.195 11.522 ( 0.000 0.000 -13.018) 13.018 11.929 ( -0.000 0.000 10.117) 10.117 11.929 ( 0.000 -0.000 10.117) 10.117 12.084 ( 0.000 0.000 -4.914) 4.914 12.084 ( 0.000 -0.000 -4.914) 4.914 16.219 ( 0.000 -0.000 3.576) 3.576 16.219 ( 0.000 0.000 3.576) 3.576 16.314 ( 0.000 -0.000 -5.438) 5.438 16.314 ( 0.000 0.000 -5.438) 5.438 17.347 ( 0.000 0.000 0.916) 0.916 17.363 ( 0.000 0.000 -0.610) 0.610 ======================= Grid point 293 (50/60) ======================= q-point: ( 0.12 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( 5.055 3.016 19.914) 20.766 2.172 ( 6.647 3.738 19.950) 21.358 2.520 ( 4.041 2.433 -15.567) 16.266 2.544 ( 5.730 3.216 -15.715) 17.033 3.040 ( -2.486 -1.226 1.152) 3.002 3.069 ( 0.424 -0.311 0.828) 0.981 3.099 ( -0.216 0.327 -4.073) 4.092 3.129 ( 2.819 1.514 -4.731) 5.712 3.468 ( -2.397 -1.382 9.082) 9.494 3.684 ( -5.410 -3.115 -10.763) 12.442 3.808 ( 5.267 3.040 28.064) 28.716 4.093 ( -9.190 -4.676 1.517) 10.422 4.105 ( -7.582 -5.115 0.421) 9.156 4.293 ( -5.527 -2.538 2.262) 6.489 4.339 ( -4.927 -3.745 -1.166) 6.298 4.356 ( 1.504 1.067 -20.122) 20.207 4.534 ( 8.874 5.386 3.116) 10.838 4.579 ( 9.787 5.551 -1.126) 11.307 5.356 ( 2.130 1.283 1.596) 2.954 5.367 ( 0.778 0.383 0.682) 1.103 6.421 ( -2.521 -1.738 2.044) 3.682 6.424 ( -2.256 -1.026 2.083) 3.238 6.447 ( -1.644 -0.472 -0.276) 1.733 6.452 ( -0.665 -0.853 -0.416) 1.159 8.459 ( 0.241 0.072 9.316) 9.319 8.517 ( 5.215 3.224 9.935) 11.675 8.550 ( 0.468 0.085 0.321) 0.574 8.623 ( 6.724 3.922 -0.485) 7.799 9.321 ( 3.225 1.858 7.017) 7.943 9.455 ( 2.122 1.223 -5.767) 6.265 10.900 ( -19.926 -11.503 8.611) 24.566 10.935 ( -31.937 -18.453 5.690) 37.321 11.945 ( 1.378 0.853 10.065) 10.194 12.096 ( 1.128 0.697 -4.638) 4.824 12.292 ( 13.097 7.544 3.258) 15.461 12.372 ( 19.848 11.388 -4.365) 23.296 16.212 ( -0.675 -0.190 4.013) 4.074 16.230 ( 1.118 0.463 4.890) 5.038 16.311 ( -0.189 -0.154 -5.615) 5.620 16.367 ( 4.211 2.460 -8.178) 9.522 17.392 ( 3.828 2.224 1.017) 4.543 17.411 ( 4.007 2.301 -0.810) 4.691 ======================= Grid point 294 (51/60) ======================= q-point: ( 0.25 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( 7.745 4.931 18.143) 20.334 2.340 ( 7.829 4.026 17.975) 20.015 2.646 ( 6.466 4.618 -14.662) 16.677 2.681 ( 5.841 2.649 -13.930) 15.336 2.980 ( -3.066 -1.566 4.384) 5.574 3.074 ( -0.555 -2.901 -2.832) 4.092 3.101 ( 1.306 3.225 3.314) 4.805 3.208 ( 4.558 2.338 -6.507) 8.281 3.420 ( -1.604 -1.019 2.545) 3.176 3.542 ( -6.413 -3.490 -7.560) 10.510 3.885 ( -9.665 -5.359 3.573) 11.614 3.930 ( -7.033 -3.424 -0.161) 7.824 3.987 ( 8.873 3.865 21.666) 23.730 4.158 ( -6.241 -2.522 2.792) 7.288 4.201 ( -5.541 -4.484 -1.530) 7.290 4.414 ( 3.268 2.179 -16.855) 17.306 4.714 ( 6.418 3.445 2.945) 7.857 4.762 ( 5.849 4.151 -1.533) 7.334 5.409 ( 3.307 2.086 2.481) 4.631 5.429 ( 4.642 2.227 0.455) 5.168 6.340 ( -4.600 -2.329 2.548) 5.751 6.367 ( -2.576 -2.088 2.837) 4.364 6.390 ( -4.260 -1.116 -1.789) 4.753 6.418 ( -1.605 -1.948 -1.527) 2.950 8.465 ( 0.422 0.045 9.423) 9.432 8.556 ( 0.199 0.351 0.383) 0.556 8.684 ( 9.201 5.156 11.641) 15.709 8.825 ( 10.784 6.399 -2.199) 12.731 9.410 ( 4.380 2.433 5.592) 7.508 9.509 ( 2.404 1.338 -3.878) 4.755 10.312 ( -23.267 -13.444 14.162) 30.375 10.461 ( -18.355 -10.596 -0.400) 21.198 11.991 ( 2.547 1.812 10.069) 10.543 12.137 ( 2.435 1.726 -4.149) 5.111 12.522 ( 6.984 3.744 7.058) 10.612 12.659 ( 6.675 3.529 -5.803) 9.523 16.199 ( -0.757 0.126 4.339) 4.407 16.264 ( 1.860 0.990 7.464) 7.756 16.306 ( -0.003 -0.505 -5.726) 5.748 16.471 ( 4.611 2.705 -12.135) 13.260 17.497 ( 5.015 3.096 0.825) 5.951 17.517 ( 5.083 2.754 -1.032) 5.873 ======================= Grid point 295 (52/60) ======================= q-point: ( 0.38 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( 6.217 3.574 15.446) 17.029 2.486 ( 6.031 3.469 16.166) 17.599 2.739 ( 0.012 0.829 -6.687) 6.738 2.811 ( 6.062 3.135 -13.992) 15.568 2.920 ( -1.648 -1.009 3.150) 3.696 3.031 ( -1.328 -1.348 -3.657) 4.117 3.190 ( 5.027 3.747 5.838) 8.567 3.323 ( 6.351 1.875 -6.923) 9.580 3.365 ( -3.839 -1.900 0.299) 4.294 3.453 ( -1.659 -0.267 -4.513) 4.815 3.672 ( -9.195 -5.017 1.493) 10.581 3.743 ( -9.016 -4.951 -4.347) 11.167 4.054 ( -1.992 -1.569 3.065) 3.978 4.094 ( -2.631 -2.233 -0.475) 3.483 4.220 ( 9.149 5.339 14.639) 18.069 4.490 ( 2.933 1.845 -10.090) 10.668 4.777 ( -0.447 -0.456 4.525) 4.570 4.855 ( 1.988 2.413 -3.165) 4.449 5.514 ( 5.455 3.119 3.233) 7.066 5.544 ( 5.449 2.471 0.442) 5.999 6.236 ( -4.791 -1.952 2.112) 5.588 6.288 ( -4.702 -2.796 -2.752) 6.123 6.312 ( -2.161 -1.198 3.532) 4.310 6.375 ( -1.300 -1.343 -2.278) 2.946 8.473 ( 0.370 0.022 9.445) 9.452 8.562 ( 0.145 0.207 0.511) 0.571 8.892 ( 8.722 4.986 13.601) 16.909 9.065 ( 9.379 5.824 -3.145) 11.480 9.497 ( 3.401 1.522 3.743) 5.281 9.544 ( 0.609 0.110 -0.009) 0.618 9.919 ( -11.934 -6.784 14.222) 19.767 10.114 ( -12.594 -7.111 -3.822) 14.960 12.055 ( 2.483 1.956 10.531) 10.995 12.204 ( 2.848 2.191 -3.940) 5.332 12.605 ( 1.645 0.432 5.783) 6.028 12.706 ( -0.800 -0.978 -3.739) 3.947 16.190 ( -0.445 0.244 4.181) 4.212 16.291 ( -0.317 0.900 -0.730) 1.202 16.315 ( 1.873 -0.467 4.474) 4.873 16.555 ( 2.702 1.560 -13.897) 14.243 17.594 ( 3.048 2.133 0.585) 3.766 17.613 ( 3.421 1.637 -1.263) 3.998 ======================= Grid point 296 (53/60) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.537 ( 0.000 0.000 13.370) 13.370 2.584 ( 0.000 0.000 15.835) 15.835 2.723 ( -0.000 0.000 2.134) 2.134 2.845 ( 0.000 0.000 -7.477) 7.477 2.945 ( -0.000 -0.000 -7.825) 7.825 3.010 ( 0.000 -0.000 -7.781) 7.781 3.274 ( 0.000 -0.000 3.940) 3.940 3.338 ( 0.000 0.000 8.016) 8.016 3.380 ( -0.000 -0.000 -0.317) 0.317 3.446 ( 0.000 0.000 -4.022) 4.022 3.569 ( 0.000 0.000 -4.817) 4.817 3.589 ( -0.000 -0.000 -9.005) 9.005 4.033 ( 0.000 0.000 2.132) 2.132 4.062 ( -0.000 0.000 -0.615) 0.615 4.345 ( 0.000 0.000 10.949) 10.949 4.527 ( -0.000 -0.000 -6.406) 6.406 4.751 ( 0.000 -0.000 7.425) 7.425 4.881 ( 0.000 0.000 -5.029) 5.029 5.593 ( 0.000 0.000 2.964) 2.964 5.609 ( -0.000 -0.000 1.417) 1.417 6.179 ( 0.000 -0.000 1.115) 1.115 6.221 ( 0.000 0.000 -2.857) 2.857 6.287 ( 0.000 0.000 3.936) 3.936 6.356 ( 0.000 0.000 -2.622) 2.622 8.476 ( 0.000 -0.000 9.450) 9.450 8.564 ( 0.000 0.000 0.613) 0.613 9.007 ( -0.000 0.000 14.424) 14.424 9.184 ( 0.000 0.000 -2.348) 2.348 9.538 ( -0.000 -0.000 2.649) 2.649 9.540 ( 0.000 0.000 4.522) 4.522 9.793 ( 0.000 0.000 9.156) 9.156 9.954 ( -0.000 -0.000 -3.954) 3.954 12.089 ( 0.000 0.000 11.029) 11.029 12.245 ( -0.000 -0.000 -4.010) 4.010 12.619 ( 0.000 0.000 3.855) 3.855 12.678 ( -0.000 -0.000 -1.925) 1.925 16.188 ( 0.000 0.000 4.044) 4.044 16.290 ( 0.000 0.000 -3.809) 3.809 16.331 ( 0.000 0.000 8.238) 8.238 16.586 ( 0.000 0.000 -14.252) 14.252 17.630 ( 0.000 0.000 0.589) 0.589 17.650 ( 0.000 -0.000 -1.444) 1.444 ======================= Grid point 302 (54/60) ======================= q-point: ( 0.12 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( 4.811 7.613 18.338) 20.430 2.292 ( 4.202 8.040 18.929) 20.991 2.602 ( 3.735 5.710 -14.496) 16.021 2.651 ( 3.653 6.931 -15.247) 17.143 3.009 ( -1.205 -3.204 3.646) 5.000 3.040 ( -1.360 -0.269 1.548) 2.077 3.137 ( 1.837 1.014 -2.157) 3.009 3.161 ( 1.097 3.276 -5.769) 6.724 3.433 ( -0.930 -1.560 4.205) 4.581 3.582 ( -3.687 -6.570 -8.726) 11.528 3.923 ( 4.662 7.354 24.180) 25.700 3.946 ( -5.079 -9.176 2.481) 10.777 3.982 ( -4.357 -6.030 0.862) 7.489 4.194 ( -2.870 -6.880 2.670) 7.918 4.233 ( -5.003 -6.273 -1.694) 8.200 4.397 ( 1.972 2.926 -18.360) 18.696 4.670 ( 4.361 7.670 3.347) 9.436 4.725 ( 4.680 7.396 -1.667) 8.910 5.386 ( 1.409 2.208 2.474) 3.603 5.408 ( 1.970 3.921 0.324) 4.400 6.369 ( -1.832 -3.655 2.602) 4.846 6.382 ( -2.373 -3.266 2.480) 4.738 6.409 ( -0.656 -3.117 -0.875) 3.303 6.430 ( -1.852 -1.635 -1.775) 3.042 8.469 ( 0.266 0.776 9.496) 9.532 8.559 ( 0.902 0.955 0.935) 1.612 8.630 ( 4.400 8.105 10.305) 13.829 8.755 ( 5.663 9.572 -1.562) 11.231 9.385 ( 2.512 4.436 6.006) 7.877 9.495 ( 1.481 2.610 -4.498) 5.407 10.459 ( -15.028 -26.001 12.718) 32.614 10.574 ( -11.193 -19.367 1.400) 22.413 11.972 ( 1.376 1.959 9.969) 10.252 12.119 ( 1.186 1.660 -4.408) 4.857 12.476 ( 5.033 9.060 6.992) 12.503 12.615 ( 5.599 10.100 -6.082) 13.052 16.210 ( 0.585 -0.199 4.259) 4.303 16.244 ( 0.153 1.100 6.080) 6.181 16.313 ( -0.026 0.407 -4.877) 4.894 16.440 ( 2.701 4.584 -11.354) 12.539 17.467 ( 3.069 5.090 0.871) 6.007 17.486 ( 2.802 5.056 -0.945) 5.857 ======================= Grid point 303 (55/60) ======================= q-point: ( 0.25 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 6.285 7.449 16.141) 18.855 2.435 ( 4.322 6.018 16.849) 18.406 2.736 ( 4.802 4.231 -12.140) 13.723 2.760 ( 2.635 4.874 -13.041) 14.169 2.937 ( -2.688 -3.182 5.397) 6.817 3.026 ( -0.294 -1.260 -0.757) 1.499 3.177 ( 1.603 3.945 3.312) 5.395 3.235 ( 4.319 0.833 -4.809) 6.517 3.413 ( -1.668 0.683 -2.650) 3.205 3.477 ( -2.187 -2.587 -6.013) 6.902 3.754 ( -7.574 -7.911 3.498) 11.497 3.823 ( -6.271 -6.583 -2.711) 9.488 4.058 ( -1.174 -0.885 7.046) 7.198 4.094 ( -2.062 -5.307 0.324) 5.703 4.162 ( 4.818 6.244 11.700) 14.109 4.467 ( 2.635 3.064 -12.608) 13.240 4.780 ( 1.493 3.171 3.422) 4.899 4.839 ( 3.063 2.535 -2.033) 4.465 5.459 ( 4.057 3.451 3.607) 6.432 5.498 ( 3.690 4.500 -0.090) 5.820 6.289 ( -4.263 -3.191 2.125) 5.734 6.301 ( -1.857 -4.458 2.101) 5.266 6.355 ( -3.113 -2.581 -1.022) 4.171 6.376 ( -1.410 -1.796 -2.151) 3.137 8.480 ( -0.111 1.276 9.860) 9.943 8.580 ( -0.154 1.884 -0.103) 1.893 8.816 ( 7.603 8.399 12.954) 17.209 8.975 ( 9.055 8.942 -2.651) 12.999 9.471 ( 2.575 3.542 4.272) 6.118 9.536 ( 0.782 1.044 -1.637) 2.093 10.031 ( -12.228 -13.963 15.189) 23.984 10.224 ( -11.337 -12.941 -3.174) 17.495 12.025 ( 2.688 1.622 9.957) 10.440 12.168 ( 2.768 1.225 -3.917) 4.950 12.588 ( 1.868 2.682 6.913) 7.646 12.712 ( 0.169 1.243 -4.718) 4.882 16.217 ( -0.841 1.645 3.072) 3.584 16.269 ( 2.477 -0.250 7.204) 7.622 16.314 ( -0.842 1.127 -2.567) 2.927 16.524 ( 2.870 2.530 -13.767) 14.289 17.570 ( 3.446 3.890 0.108) 5.198 17.579 ( 2.868 3.407 -0.661) 4.502 ======================= Grid point 304 (56/60) ======================= q-point: ( 0.38 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.537 ( 1.905 3.605 13.744) 14.336 2.581 ( 3.308 5.029 15.464) 16.594 2.755 ( -3.130 0.177 0.889) 3.258 2.833 ( 1.243 -0.519 -7.208) 7.333 2.929 ( 2.754 1.972 -7.637) 8.354 3.002 ( -0.527 -1.942 -6.367) 6.677 3.259 ( 1.480 1.658 4.190) 4.743 3.296 ( 4.431 0.827 6.828) 8.182 3.416 ( 0.924 3.382 -8.024) 8.756 3.439 ( -3.048 -1.614 0.473) 3.481 3.590 ( -2.600 -2.770 -4.208) 5.669 3.648 ( -7.743 -4.363 -5.482) 10.442 4.014 ( 0.086 -2.357 2.014) 3.102 4.043 ( 0.405 -2.623 -0.883) 2.797 4.333 ( 4.321 5.660 11.234) 13.301 4.526 ( 1.141 1.698 -7.050) 7.340 4.778 ( -2.422 0.668 6.200) 6.690 4.881 ( 0.581 0.009 -3.621) 3.667 5.562 ( 3.709 1.705 3.592) 5.437 5.592 ( 2.748 2.061 0.738) 3.514 6.195 ( -2.813 -2.672 1.439) 4.138 6.231 ( -1.869 -2.026 -1.756) 3.268 6.295 ( -1.490 -0.549 2.313) 2.805 6.350 ( 0.024 -1.225 -2.468) 2.755 8.488 ( -0.431 1.369 10.025) 10.127 8.590 ( -1.070 2.332 -0.095) 2.567 9.003 ( 4.203 6.530 14.399) 16.359 9.173 ( 4.236 5.200 -1.843) 6.956 9.525 ( 1.049 0.063 3.317) 3.479 9.531 ( 0.022 -1.025 3.443) 3.592 9.812 ( -3.723 -3.476 9.515) 10.793 9.975 ( -5.835 -6.866 -4.052) 9.880 12.074 ( 1.617 0.036 10.295) 10.422 12.218 ( 2.249 -0.839 -3.608) 4.333 12.618 ( 0.519 0.978 4.428) 4.565 12.688 ( -1.524 -0.871 -2.301) 2.894 16.214 ( -1.559 2.091 3.456) 4.329 16.303 ( -0.218 0.440 -5.111) 5.135 16.313 ( 1.314 0.122 10.347) 10.430 16.575 ( 1.336 0.479 -14.479) 14.549 17.632 ( 0.682 1.539 0.112) 1.687 17.642 ( 1.642 1.372 -0.959) 2.345 ======================= Grid point 305 (57/60) ======================= q-point: (-0.50 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( -3.557 0.666 14.025) 14.484 2.574 ( -6.649 -0.840 14.691) 16.148 2.738 ( 1.093 1.547 1.806) 2.617 2.856 ( -0.225 0.779 -10.297) 10.328 2.910 ( -2.271 -2.716 -4.678) 5.867 3.012 ( 1.733 0.102 -6.749) 6.969 3.247 ( -3.845 -2.251 6.966) 8.269 3.313 ( -0.756 -1.731 2.747) 3.334 3.404 ( 0.461 1.797 -1.220) 2.220 3.465 ( -3.501 0.809 -6.958) 7.831 3.565 ( 6.462 1.523 -1.210) 6.748 3.650 ( 6.525 3.626 -6.287) 9.760 4.017 ( 2.196 -1.052 1.818) 3.039 4.051 ( 2.702 -1.337 -1.078) 3.201 4.336 ( -7.059 -0.830 11.446) 13.474 4.525 ( -2.129 -0.152 -6.494) 6.836 4.779 ( 0.848 2.810 5.187) 5.959 4.865 ( -1.393 -1.510 -3.065) 3.689 5.563 ( -3.182 -2.139 3.881) 5.456 5.601 ( -2.724 -1.149 0.234) 2.966 6.181 ( 2.908 0.546 2.128) 3.644 6.235 ( 2.901 0.853 -3.034) 4.284 6.295 ( 1.198 0.822 3.063) 3.390 6.356 ( 1.525 -0.248 -2.514) 2.950 8.490 ( -0.817 1.134 9.934) 10.032 8.589 ( -1.581 2.050 0.157) 2.593 9.003 ( -7.714 -0.329 13.940) 15.935 9.166 ( -6.899 -1.396 -1.492) 7.196 9.531 ( 0.979 -0.635 4.078) 4.242 9.539 ( -0.201 -0.247 2.859) 2.877 9.810 ( 4.720 1.413 9.258) 10.487 9.971 ( 8.814 1.472 -4.035) 9.805 12.068 ( -1.266 -1.619 10.281) 10.484 12.211 ( -0.850 -2.600 -3.553) 4.484 12.624 ( -0.673 0.282 4.382) 4.443 12.694 ( 1.934 1.096 -2.286) 3.189 16.208 ( -1.458 1.983 4.119) 4.798 16.290 ( -0.867 -0.369 -0.394) 1.021 16.332 ( 0.228 0.101 4.825) 4.831 16.575 ( -1.081 -0.922 -14.357) 14.427 17.626 ( -2.041 -0.217 0.606) 2.140 17.647 ( -1.672 -0.357 -1.431) 2.229 ======================= Grid point 306 (58/60) ======================= q-point: (-0.38 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( -9.520 -1.111 16.123) 18.756 2.446 ( -7.425 -1.365 16.899) 18.508 2.720 ( -5.623 -0.691 -12.077) 13.340 2.770 ( -5.631 -0.826 -12.903) 14.103 2.937 ( 3.775 0.640 5.173) 6.436 3.038 ( 1.528 -0.988 -1.106) 2.130 3.158 ( -3.751 0.978 3.607) 5.295 3.250 ( -3.931 -3.642 -4.954) 7.298 3.423 ( -1.093 1.321 -3.396) 3.804 3.465 ( 4.754 1.309 -4.962) 6.996 3.753 ( 10.684 2.730 3.439) 11.551 3.818 ( 8.979 2.390 -2.565) 9.639 4.074 ( 5.066 0.557 2.230) 5.563 4.098 ( 1.007 -2.039 6.601) 6.981 4.159 ( -7.087 -0.728 10.095) 12.355 4.465 ( -4.078 -0.611 -12.267) 12.942 4.792 ( -4.400 0.081 1.467) 4.639 4.814 ( -2.285 -0.363 -0.384) 2.346 5.461 ( -5.216 -1.843 3.781) 6.701 5.505 ( -5.941 -1.415 -0.413) 6.121 6.274 ( 5.556 1.893 2.462) 6.365 6.312 ( 4.867 -0.112 0.624) 4.908 6.342 ( 2.880 1.574 0.439) 3.311 6.391 ( 2.562 -0.024 -2.421) 3.525 8.483 ( -1.046 0.577 9.709) 9.782 8.577 ( -1.619 1.173 0.419) 2.043 8.817 ( -11.033 -2.419 12.413) 16.782 8.970 ( -12.029 -3.091 -2.451) 12.659 9.475 ( -4.680 -0.745 4.191) 6.326 9.538 ( -1.478 -0.308 -1.548) 2.162 10.031 ( 18.320 3.666 15.136) 24.044 10.223 ( 17.024 3.441 -3.171) 17.655 12.019 ( -2.596 -1.105 9.972) 10.363 12.161 ( -2.262 -1.365 -3.888) 4.701 12.595 ( -3.448 -0.675 6.884) 7.729 12.718 ( -1.311 0.074 -4.722) 4.901 16.206 ( -0.882 1.688 4.552) 4.935 16.268 ( -0.697 -1.352 3.912) 4.198 16.325 ( -0.963 0.264 -0.970) 1.392 16.524 ( -3.652 -1.219 -13.574) 14.109 17.564 ( -4.759 -0.695 0.724) 4.864 17.584 ( -4.704 -1.097 -1.254) 4.990 ======================= Grid point 311 (59/60) ======================= q-point: ( 0.25 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 290 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.546 ( 2.534 5.730 14.907) 16.170 2.570 ( 4.118 5.892 13.799) 15.560 2.778 ( 0.346 -3.498 2.016) 4.053 2.830 ( -0.095 5.264 -11.125) 12.307 2.901 ( 1.534 -0.002 -4.794) 5.033 3.005 ( -1.743 -1.539 -5.444) 5.920 3.237 ( 3.752 3.147 7.723) 9.145 3.275 ( -0.470 2.662 1.619) 3.151 3.425 ( -0.205 -0.391 -3.380) 3.408 3.469 ( 0.754 2.270 -8.265) 8.605 3.595 ( -3.906 -8.187 1.791) 9.246 3.694 ( -3.324 -6.332 -5.041) 8.750 4.012 ( -1.400 -2.841 0.173) 3.172 4.017 ( -2.166 -1.955 -0.185) 2.923 4.323 ( 4.522 8.135 11.678) 14.933 4.523 ( 1.503 2.512 -7.065) 7.647 4.822 ( -1.146 0.665 2.436) 2.773 4.849 ( 2.315 -0.394 -0.104) 2.351 5.536 ( 2.142 3.966 4.088) 6.085 5.580 ( 1.394 3.351 -0.037) 3.630 6.198 ( -1.715 -4.629 2.442) 5.507 6.240 ( -1.750 -2.380 -1.225) 3.198 6.311 ( -0.656 -1.680 0.483) 1.867 6.344 ( -1.604 -1.594 -2.124) 3.102 8.503 ( 0.403 0.917 10.518) 10.566 8.615 ( 0.942 1.506 -0.625) 1.883 8.998 ( 5.749 10.055 13.912) 18.102 9.153 ( 5.541 8.691 -0.920) 10.348 9.519 ( -1.195 -1.350 4.019) 4.405 9.531 ( -0.505 -0.021 2.526) 2.576 9.829 ( -3.289 -5.928 9.577) 11.733 9.992 ( -5.861 -10.616 -4.111) 12.805 12.053 ( 1.112 1.234 9.586) 9.729 12.184 ( 0.780 0.626 -3.224) 3.376 12.623 ( 0.261 1.168 4.926) 5.069 12.703 ( -1.437 -1.829 -2.601) 3.489 16.251 ( 1.934 1.377 1.860) 3.015 16.271 ( 0.244 0.963 5.936) 6.019 16.329 ( -0.757 0.077 1.072) 1.315 16.563 ( 0.828 1.430 -14.680) 14.772 17.628 ( 1.786 2.164 0.082) 2.807 17.638 ( 0.856 2.364 -0.904) 2.672 ======================= Grid point 312 (60/60) ======================= q-point: ( 0.38 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.97e-04 1.97e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.611 ( -1.906 3.832 12.847) 13.541 2.651 ( -0.766 1.627 13.311) 13.432 2.711 ( 0.743 -3.132 9.469) 10.001 2.874 ( -0.134 3.917 -10.266) 10.988 2.937 ( -3.403 -2.427 -9.006) 9.929 2.962 ( 3.786 -0.848 -9.604) 10.358 3.280 ( -1.531 1.794 7.710) 8.063 3.320 ( 0.959 -0.680 8.155) 8.239 3.406 ( -0.688 -0.675 7.292) 7.355 3.477 ( 1.707 3.005 -9.160) 9.791 3.531 ( -0.503 -3.899 -8.347) 9.227 3.617 ( -0.234 0.655 -8.529) 8.558 3.982 ( 0.473 -0.566 0.251) 0.779 3.998 ( 1.204 -1.900 -1.125) 2.515 4.411 ( -1.082 2.092 8.544) 8.863 4.551 ( -0.476 0.791 -4.833) 4.921 4.809 ( -1.211 2.458 4.517) 5.283 4.860 ( 0.484 -1.887 -0.285) 1.969 5.584 ( -0.494 0.755 3.309) 3.430 5.607 ( 0.566 -0.404 1.121) 1.319 6.152 ( 0.335 -1.130 2.619) 2.872 6.215 ( 0.179 -0.192 -3.495) 3.505 6.295 ( -0.429 0.618 1.077) 1.313 6.324 ( 1.068 -1.469 -1.610) 2.427 8.512 ( -0.388 0.736 10.849) 10.881 8.630 ( -0.810 1.372 -0.970) 1.866 9.135 ( -3.652 6.382 13.909) 15.734 9.242 ( -0.733 0.725 5.314) 5.413 9.479 ( 0.854 -1.485 4.819) 5.114 9.520 ( 1.607 -1.903 0.989) 2.680 9.796 ( -0.607 1.140 2.718) 3.009 9.867 ( 1.977 -3.881 -2.581) 5.063 12.068 ( 0.046 -0.321 9.391) 9.396 12.193 ( 0.440 -1.018 -2.746) 2.962 12.639 ( -0.419 0.978 2.525) 2.740 12.670 ( 0.707 -0.993 -0.433) 1.293 16.263 ( -1.804 2.729 3.224) 4.593 16.304 ( -1.432 -1.087 1.485) 2.332 16.310 ( 2.279 -0.003 4.602) 5.135 16.577 ( 0.051 -0.087 -14.988) 14.988 17.652 ( -0.640 0.672 -0.090) 0.933 17.659 ( 0.067 0.304 -0.825) 0.882 =================== 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 3/24192 10.0 5827.687 5827.687 3211.205 -0.000 0.000 -0.000 3/24192 20.0 443.854 443.854 424.615 -0.000 -0.000 -0.000 3/24192 30.0 129.544 129.544 153.479 -0.000 -0.000 -0.000 3/24192 40.0 65.922 65.922 85.683 -0.000 -0.000 -0.000 3/24192 50.0 42.312 42.312 56.970 -0.000 -0.000 -0.000 3/24192 60.0 30.560 30.560 41.691 -0.000 -0.000 -0.000 3/24192 70.0 23.686 23.686 32.481 -0.000 -0.000 -0.000 3/24192 80.0 19.239 19.239 26.452 -0.000 -0.000 -0.000 3/24192 90.0 16.156 16.156 22.256 -0.000 -0.000 -0.000 3/24192 100.0 13.907 13.907 19.193 -0.000 -0.000 -0.000 3/24192 110.0 12.201 12.201 16.871 -0.000 -0.000 -0.000 3/24192 120.0 10.866 10.866 15.054 -0.000 -0.000 -0.000 3/24192 130.0 9.794 9.794 13.596 -0.000 -0.000 -0.000 3/24192 140.0 8.916 8.916 12.400 -0.000 -0.000 -0.000 3/24192 150.0 8.183 8.183 11.403 -0.000 -0.000 -0.000 3/24192 160.0 7.563 7.563 10.557 -0.000 -0.000 -0.000 3/24192 170.0 7.032 7.032 9.832 -0.000 -0.000 -0.000 3/24192 180.0 6.572 6.572 9.203 -0.000 -0.000 -0.000 3/24192 190.0 6.169 6.169 8.652 -0.000 -0.000 -0.000 3/24192 200.0 5.814 5.814 8.165 -0.000 -0.000 -0.000 3/24192 210.0 5.498 5.498 7.731 -0.000 -0.000 -0.000 3/24192 220.0 5.216 5.216 7.343 -0.000 -0.000 -0.000 3/24192 230.0 4.961 4.961 6.992 -0.000 -0.000 -0.000 3/24192 240.0 4.731 4.731 6.675 -0.000 -0.000 -0.000 3/24192 250.0 4.522 4.522 6.386 -0.000 -0.000 -0.000 3/24192 260.0 4.331 4.331 6.121 -0.000 -0.000 -0.000 3/24192 270.0 4.156 4.156 5.879 -0.000 -0.000 -0.000 3/24192 280.0 3.994 3.994 5.655 -0.000 -0.000 -0.000 3/24192 290.0 3.846 3.846 5.448 -0.000 -0.000 -0.000 3/24192 300.0 3.708 3.708 5.256 -0.000 -0.000 -0.000 3/24192 310.0 3.579 3.579 5.077 -0.000 -0.000 -0.000 3/24192 320.0 3.460 3.460 4.911 -0.000 -0.000 -0.000 3/24192 330.0 3.348 3.348 4.755 -0.000 -0.000 -0.000 3/24192 340.0 3.244 3.244 4.609 -0.000 -0.000 -0.000 3/24192 350.0 3.146 3.146 4.472 -0.000 -0.000 -0.000 3/24192 360.0 3.054 3.054 4.343 -0.000 -0.000 -0.000 3/24192 370.0 2.967 2.967 4.221 -0.000 -0.000 -0.000 3/24192 380.0 2.885 2.885 4.106 -0.000 -0.000 -0.000 3/24192 390.0 2.807 2.807 3.997 -0.000 -0.000 -0.000 3/24192 400.0 2.734 2.734 3.894 -0.000 -0.000 -0.000 3/24192 410.0 2.664 2.664 3.796 -0.000 -0.000 -0.000 3/24192 420.0 2.598 2.598 3.703 -0.000 -0.000 -0.000 3/24192 430.0 2.536 2.536 3.615 -0.000 -0.000 -0.000 3/24192 440.0 2.476 2.476 3.531 -0.000 -0.000 -0.000 3/24192 450.0 2.419 2.419 3.450 -0.000 -0.000 -0.000 3/24192 460.0 2.365 2.365 3.374 -0.000 -0.000 -0.000 3/24192 470.0 2.313 2.313 3.300 -0.000 -0.000 -0.000 3/24192 480.0 2.263 2.263 3.230 -0.000 -0.000 -0.000 3/24192 490.0 2.215 2.215 3.163 -0.000 -0.000 -0.000 3/24192 500.0 2.170 2.170 3.098 -0.000 -0.000 -0.000 3/24192 510.0 2.126 2.126 3.037 -0.000 -0.000 -0.000 3/24192 520.0 2.084 2.084 2.977 -0.000 -0.000 -0.000 3/24192 530.0 2.044 2.044 2.920 -0.000 -0.000 -0.000 3/24192 540.0 2.005 2.005 2.865 -0.000 -0.000 -0.000 3/24192 550.0 1.968 1.968 2.812 -0.000 -0.000 -0.000 3/24192 560.0 1.932 1.932 2.761 -0.000 -0.000 -0.000 3/24192 570.0 1.897 1.897 2.712 -0.000 -0.000 -0.000 3/24192 580.0 1.864 1.864 2.665 -0.000 -0.000 -0.000 3/24192 590.0 1.831 1.831 2.619 -0.000 -0.000 -0.000 3/24192 600.0 1.800 1.800 2.575 -0.000 -0.000 -0.000 3/24192 610.0 1.770 1.770 2.532 -0.000 -0.000 -0.000 3/24192 620.0 1.741 1.741 2.491 -0.000 -0.000 -0.000 3/24192 630.0 1.713 1.713 2.451 -0.000 -0.000 -0.000 3/24192 640.0 1.686 1.686 2.412 -0.000 -0.000 -0.000 3/24192 650.0 1.659 1.659 2.375 -0.000 -0.000 -0.000 3/24192 660.0 1.634 1.634 2.338 -0.000 -0.000 -0.000 3/24192 670.0 1.609 1.609 2.303 -0.000 -0.000 -0.000 3/24192 680.0 1.585 1.585 2.269 -0.000 -0.000 -0.000 3/24192 690.0 1.562 1.562 2.236 -0.000 -0.000 -0.000 3/24192 700.0 1.539 1.539 2.203 -0.000 -0.000 -0.000 3/24192 710.0 1.517 1.517 2.172 -0.000 -0.000 -0.000 3/24192 720.0 1.496 1.496 2.142 -0.000 -0.000 -0.000 3/24192 730.0 1.475 1.475 2.112 -0.000 -0.000 -0.000 3/24192 740.0 1.455 1.455 2.083 -0.000 -0.000 -0.000 3/24192 750.0 1.435 1.435 2.055 -0.000 -0.000 -0.000 3/24192 760.0 1.416 1.416 2.028 -0.000 -0.000 -0.000 3/24192 770.0 1.397 1.397 2.002 -0.000 -0.000 -0.000 3/24192 780.0 1.379 1.379 1.976 -0.000 -0.000 -0.000 3/24192 790.0 1.362 1.362 1.951 -0.000 -0.000 -0.000 3/24192 800.0 1.344 1.344 1.926 -0.000 -0.000 -0.000 3/24192 810.0 1.328 1.328 1.902 -0.000 -0.000 -0.000 3/24192 820.0 1.311 1.311 1.879 -0.000 -0.000 -0.000 3/24192 830.0 1.295 1.295 1.856 -0.000 -0.000 -0.000 3/24192 840.0 1.280 1.280 1.834 -0.000 -0.000 -0.000 3/24192 850.0 1.265 1.265 1.812 -0.000 -0.000 -0.000 3/24192 860.0 1.250 1.250 1.791 -0.000 -0.000 -0.000 3/24192 870.0 1.235 1.235 1.770 -0.000 -0.000 -0.000 3/24192 880.0 1.221 1.221 1.750 -0.000 -0.000 -0.000 3/24192 890.0 1.207 1.207 1.730 -0.000 -0.000 -0.000 3/24192 900.0 1.194 1.194 1.711 -0.000 -0.000 -0.000 3/24192 910.0 1.180 1.180 1.692 -0.000 -0.000 -0.000 3/24192 920.0 1.167 1.167 1.674 -0.000 -0.000 -0.000 3/24192 930.0 1.155 1.155 1.656 -0.000 -0.000 -0.000 3/24192 940.0 1.142 1.142 1.638 -0.000 -0.000 -0.000 3/24192 950.0 1.130 1.130 1.621 -0.000 -0.000 -0.000 3/24192 960.0 1.118 1.118 1.604 -0.000 -0.000 -0.000 3/24192 970.0 1.107 1.107 1.587 -0.000 -0.000 -0.000 3/24192 980.0 1.095 1.095 1.571 -0.000 -0.000 -0.000 3/24192 990.0 1.084 1.084 1.555 -0.000 -0.000 -0.000 3/24192 1000.0 1.073 1.073 1.539 -0.000 -0.000 -0.000 3/24192 Thermal conductivity related properties were written into "kappa-m889.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:17:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|