----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:57:19]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.101015371553405 0.000000000000000 0.000000000000000 b -3.050507685776703 5.283634300644604 0.000000000000000 c 0.000000000000000 0.000000000000000 13.081441740000001 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.33455415844774 30.974 2 P 0.66666666666667 0.33333333333333 0.16544584155226 30.974 3 P 0.33333333333333 0.66666666666667 0.66544584155226 30.974 4 P 0.33333333333333 0.66666666666667 0.83455415844774 30.974 *5 S 0.97366469365873 0.66469631484947 0.12247026638859 32.065 6 S 0.33530368515053 0.02633530634127 0.37752973361141 32.065 7 S 0.97366469365873 0.30896837880926 0.37752973361141 32.065 8 S 0.69103162119074 0.66469631484947 0.37752973361141 32.065 9 S 0.30896837880926 0.97366469365873 0.87752973361141 32.065 10 S 0.66469631484947 0.69103162119074 0.87752973361141 32.065 11 S 0.02633530634127 0.33530368515053 0.87752973361141 32.065 12 S 0.66469631484947 0.97366469365873 0.62247026638859 32.065 13 S 0.02633530634127 0.69103162119074 0.62247026638859 32.065 14 S 0.30896837880926 0.33530368515053 0.62247026638859 32.065 15 S 0.69103162119074 0.02633530634127 0.12247026638859 32.065 16 S 0.33530368515053 0.30896837880926 0.12247026638859 32.065 *17 Sc 0.00000000000000 0.00000000000000 0.25000000000000 44.956 18 Sc 0.00000000000000 0.00000000000000 0.75000000000000 44.956 *19 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 20 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.101015371553405 0.000000000000000 0.000000000000000 b -3.050507685776703 5.283634300644604 0.000000000000000 c 0.000000000000000 0.000000000000000 13.081441740000001 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.33455415844774 30.974 > 1 2 P 0.66666666666667 0.33333333333333 0.16544584155226 30.974 > 2 3 P 0.33333333333333 0.66666666666667 0.66544584155226 30.974 > 3 4 P 0.33333333333333 0.66666666666667 0.83455415844774 30.974 > 4 *5 S 0.97366469365873 0.66469631484947 0.12247026638859 32.065 > 5 6 S 0.33530368515053 0.02633530634127 0.37752973361141 32.065 > 6 7 S 0.97366469365873 0.30896837880926 0.37752973361141 32.065 > 7 8 S 0.69103162119074 0.66469631484947 0.37752973361141 32.065 > 8 9 S 0.30896837880926 0.97366469365873 0.87752973361141 32.065 > 9 10 S 0.66469631484947 0.69103162119074 0.87752973361141 32.065 > 10 11 S 0.02633530634127 0.33530368515053 0.87752973361141 32.065 > 11 12 S 0.66469631484947 0.97366469365873 0.62247026638859 32.065 > 12 13 S 0.02633530634127 0.69103162119074 0.62247026638859 32.065 > 13 14 S 0.30896837880926 0.33530368515053 0.62247026638859 32.065 > 14 15 S 0.69103162119074 0.02633530634127 0.12247026638859 32.065 > 15 16 S 0.33530368515053 0.30896837880926 0.12247026638859 32.065 > 16 *17 Sc 0.00000000000000 0.00000000000000 0.25000000000000 44.956 > 17 18 Sc 0.00000000000000 0.00000000000000 0.75000000000000 44.956 > 18 *19 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 19 20 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.202030743106810 0.000000000000000 0.000000000000000 b -6.101015371553406 10.567268601289207 0.000000000000000 c 0.000000000000000 0.000000000000000 13.081441740000001 Atomic positions (fractional): *1 P 0.33333333333333 0.16666666666667 0.33455415844774 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.33455415844774 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.33455415844774 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.33455415844774 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.16544584155226 30.974 > 2 6 P 0.83333333333333 0.16666666666667 0.16544584155226 30.974 > 2 7 P 0.33333333333333 0.66666666666667 0.16544584155226 30.974 > 2 8 P 0.83333333333333 0.66666666666667 0.16544584155226 30.974 > 2 9 P 0.16666666666667 0.33333333333333 0.66544584155226 30.974 > 3 10 P 0.66666666666667 0.33333333333333 0.66544584155226 30.974 > 3 11 P 0.16666666666667 0.83333333333333 0.66544584155226 30.974 > 3 12 P 0.66666666666667 0.83333333333333 0.66544584155226 30.974 > 3 13 P 0.16666666666667 0.33333333333333 0.83455415844774 30.974 > 4 14 P 0.66666666666667 0.33333333333333 0.83455415844774 30.974 > 4 15 P 0.16666666666667 0.83333333333333 0.83455415844774 30.974 > 4 16 P 0.66666666666667 0.83333333333333 0.83455415844774 30.974 > 4 *17 S 0.48683234682937 0.33234815742473 0.12247026638859 32.065 > 5 18 S 0.98683234682937 0.33234815742473 0.12247026638859 32.065 > 5 19 S 0.48683234682937 0.83234815742473 0.12247026638859 32.065 > 5 20 S 0.98683234682937 0.83234815742473 0.12247026638859 32.065 > 5 21 S 0.16765184257527 0.01316765317063 0.37752973361141 32.065 > 6 22 S 0.66765184257527 0.01316765317063 0.37752973361141 32.065 > 6 23 S 0.16765184257527 0.51316765317063 0.37752973361141 32.065 > 6 24 S 0.66765184257527 0.51316765317063 0.37752973361141 32.065 > 6 25 S 0.48683234682937 0.15448418940463 0.37752973361141 32.065 > 7 26 S 0.98683234682937 0.15448418940463 0.37752973361141 32.065 > 7 27 S 0.48683234682937 0.65448418940463 0.37752973361141 32.065 > 7 28 S 0.98683234682937 0.65448418940463 0.37752973361141 32.065 > 7 29 S 0.34551581059537 0.33234815742473 0.37752973361141 32.065 > 8 30 S 0.84551581059537 0.33234815742473 0.37752973361141 32.065 > 8 31 S 0.34551581059537 0.83234815742473 0.37752973361141 32.065 > 8 32 S 0.84551581059537 0.83234815742473 0.37752973361141 32.065 > 8 33 S 0.15448418940463 0.48683234682937 0.87752973361141 32.065 > 9 34 S 0.65448418940463 0.48683234682937 0.87752973361141 32.065 > 9 35 S 0.15448418940463 0.98683234682937 0.87752973361141 32.065 > 9 36 S 0.65448418940463 0.98683234682937 0.87752973361141 32.065 > 9 37 S 0.33234815742473 0.34551581059537 0.87752973361141 32.065 > 10 38 S 0.83234815742473 0.34551581059537 0.87752973361141 32.065 > 10 39 S 0.33234815742473 0.84551581059537 0.87752973361141 32.065 > 10 40 S 0.83234815742473 0.84551581059537 0.87752973361141 32.065 > 10 41 S 0.01316765317063 0.16765184257527 0.87752973361141 32.065 > 11 42 S 0.51316765317063 0.16765184257527 0.87752973361141 32.065 > 11 43 S 0.01316765317063 0.66765184257527 0.87752973361141 32.065 > 11 44 S 0.51316765317063 0.66765184257527 0.87752973361141 32.065 > 11 45 S 0.33234815742473 0.48683234682937 0.62247026638859 32.065 > 12 46 S 0.83234815742473 0.48683234682937 0.62247026638859 32.065 > 12 47 S 0.33234815742473 0.98683234682937 0.62247026638859 32.065 > 12 48 S 0.83234815742473 0.98683234682937 0.62247026638859 32.065 > 12 49 S 0.01316765317063 0.34551581059537 0.62247026638859 32.065 > 13 50 S 0.51316765317063 0.34551581059537 0.62247026638859 32.065 > 13 51 S 0.01316765317063 0.84551581059537 0.62247026638859 32.065 > 13 52 S 0.51316765317063 0.84551581059537 0.62247026638859 32.065 > 13 53 S 0.15448418940463 0.16765184257527 0.62247026638859 32.065 > 14 54 S 0.65448418940463 0.16765184257527 0.62247026638859 32.065 > 14 55 S 0.15448418940463 0.66765184257527 0.62247026638859 32.065 > 14 56 S 0.65448418940463 0.66765184257527 0.62247026638859 32.065 > 14 57 S 0.34551581059537 0.01316765317063 0.12247026638859 32.065 > 15 58 S 0.84551581059537 0.01316765317063 0.12247026638859 32.065 > 15 59 S 0.34551581059537 0.51316765317063 0.12247026638859 32.065 > 15 60 S 0.84551581059537 0.51316765317063 0.12247026638859 32.065 > 15 61 S 0.16765184257527 0.15448418940463 0.12247026638859 32.065 > 16 62 S 0.66765184257527 0.15448418940463 0.12247026638859 32.065 > 16 63 S 0.16765184257527 0.65448418940463 0.12247026638859 32.065 > 16 64 S 0.66765184257527 0.65448418940463 0.12247026638859 32.065 > 16 *65 Sc 0.00000000000000 0.00000000000000 0.25000000000000 44.956 > 17 66 Sc 0.50000000000000 0.00000000000000 0.25000000000000 44.956 > 17 67 Sc 0.00000000000000 0.50000000000000 0.25000000000000 44.956 > 17 68 Sc 0.50000000000000 0.50000000000000 0.25000000000000 44.956 > 17 69 Sc 0.00000000000000 0.00000000000000 0.75000000000000 44.956 > 18 70 Sc 0.50000000000000 0.00000000000000 0.75000000000000 44.956 > 18 71 Sc 0.00000000000000 0.50000000000000 0.75000000000000 44.956 > 18 72 Sc 0.50000000000000 0.50000000000000 0.75000000000000 44.956 > 18 *73 Ag 0.16666666666667 0.33333333333333 0.25000000000000 107.868 > 19 74 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 > 19 75 Ag 0.16666666666667 0.83333333333333 0.25000000000000 107.868 > 19 76 Ag 0.66666666666667 0.83333333333333 0.25000000000000 107.868 > 19 77 Ag 0.33333333333333 0.16666666666667 0.75000000000000 107.868 > 20 78 Ag 0.83333333333333 0.16666666666667 0.75000000000000 107.868 > 20 79 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 > 20 80 Ag 0.83333333333333 0.66666666666667 0.75000000000000 107.868 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.0554470 -0.0000000 0.0000000 0.0000000 8.0554470 0.0000000 0.0000000 0.0000000 4.8054432 -------------------------- Born effective charges -------------------------- 1 P 3.2643239 0.4128910 0.0000000 -0.4128910 3.2643239 0.0000000 -0.0000000 0.0000000 0.5084765 2 P 3.2643239 -0.4128910 0.0000000 0.4128910 3.2643239 0.0000000 -0.0000000 0.0000000 0.5084765 3 P 3.2643239 0.4128910 0.0000000 -0.4128910 3.2643239 0.0000000 -0.0000000 0.0000000 0.5084765 4 P 3.2643239 -0.4128910 0.0000000 0.4128910 3.2643239 0.0000000 -0.0000000 0.0000000 0.5084765 5 S -1.3179381 -0.1983303 0.1055339 -0.1277724 -2.5927348 -0.3375191 0.0907482 -0.0466739 -0.6027832 6 S -2.1328290 -0.5982499 -0.3450670 -0.6688078 -1.7778439 -0.0773645 -0.0857949 0.0552533 -0.6027832 7 S -2.4152423 0.5057564 0.2395331 0.4351986 -1.4954307 -0.2601546 -0.0049533 -0.1019272 -0.6027832 8 S -1.3179381 0.1983303 0.1055339 0.1277724 -2.5927348 0.3375191 0.0907482 0.0466739 -0.6027832 9 S -2.1328290 0.5982499 -0.3450670 0.6688078 -1.7778439 0.0773645 -0.0857949 -0.0552533 -0.6027832 10 S -2.4152423 -0.5057564 0.2395331 -0.4351986 -1.4954307 0.2601546 -0.0049533 0.1019272 -0.6027832 11 S -1.3179381 -0.1983303 0.1055339 -0.1277724 -2.5927348 -0.3375191 0.0907482 -0.0466739 -0.6027832 12 S -2.1328290 -0.5982499 -0.3450670 -0.6688078 -1.7778439 -0.0773645 -0.0857949 0.0552533 -0.6027832 13 S -2.4152423 0.5057564 0.2395331 0.4351986 -1.4954307 -0.2601546 -0.0049533 -0.1019272 -0.6027832 14 S -1.3179381 0.1983303 0.1055339 0.1277724 -2.5927348 0.3375191 0.0907482 0.0466739 -0.6027832 15 S -2.1328290 0.5982499 -0.3450670 0.6688078 -1.7778439 0.0773645 -0.0857949 -0.0552533 -0.6027832 16 S -2.4152423 -0.5057564 0.2395331 -0.4351986 -1.4954307 0.2601546 -0.0049533 0.1019272 -0.6027832 17 Sc 3.8581920 -0.0000000 0.0000000 0.0000000 3.8581920 0.0000000 -0.0000000 0.0000000 1.8205386 18 Sc 3.8581920 -0.0000000 0.0000000 0.0000000 3.8581920 0.0000000 -0.0000000 0.0000000 1.8205386 19 Ag 1.3451791 -0.0000000 0.0000000 0.0000000 1.3451791 0.0000000 -0.0000000 0.0000000 0.7792078 20 Ag 1.3451791 -0.0000000 0.0000000 0.0000000 1.3451791 0.0000000 -0.0000000 0.0000000 0.7792078 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 654 Number of blocks in projector: 384 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: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (654, 638), data: False |-- (94, 90), data: True |-- (256, 252), data: True |-- (304, 296), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 0.416 Solver_block: 200 / 240 - Time: 0.421 Solver_block: 240 / 240 - Time: 0.195 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.047 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 654 Number of blocks in projector: 384 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: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (654, 638), data: False |-- (94, 90), data: True |-- (256, 252), data: True |-- (304, 296), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:57:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:57:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.101015371553405 0.000000000000000 0.000000000000000 b -3.050507685776703 5.283634300644604 0.000000000000000 c 0.000000000000000 0.000000000000000 13.081441740000001 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.33455415844774 30.974 2 P 0.66666666666667 0.33333333333333 0.16544584155226 30.974 3 P 0.33333333333333 0.66666666666667 0.66544584155226 30.974 4 P 0.33333333333333 0.66666666666667 0.83455415844774 30.974 5 S 0.97366469365873 0.66469631484947 0.12247026638859 32.065 6 S 0.33530368515053 0.02633530634127 0.37752973361141 32.065 7 S 0.97366469365873 0.30896837880926 0.37752973361141 32.065 8 S 0.69103162119074 0.66469631484947 0.37752973361141 32.065 9 S 0.30896837880926 0.97366469365873 0.87752973361141 32.065 10 S 0.66469631484947 0.69103162119074 0.87752973361141 32.065 11 S 0.02633530634127 0.33530368515053 0.87752973361141 32.065 12 S 0.66469631484947 0.97366469365873 0.62247026638859 32.065 13 S 0.02633530634127 0.69103162119074 0.62247026638859 32.065 14 S 0.30896837880926 0.33530368515053 0.62247026638859 32.065 15 S 0.69103162119074 0.02633530634127 0.12247026638859 32.065 16 S 0.33530368515053 0.30896837880926 0.12247026638859 32.065 17 Sc 0.00000000000000 0.00000000000000 0.25000000000000 44.956 18 Sc 0.00000000000000 0.00000000000000 0.75000000000000 44.956 19 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 20 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.202030743106810 0.000000000000000 0.000000000000000 b -6.101015371553406 10.567268601289207 0.000000000000000 c 0.000000000000000 0.000000000000000 13.081441740000001 Atomic positions (fractional): 1 P 0.33333333333333 0.16666666666667 0.33455415844774 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.33455415844774 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.33455415844774 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.33455415844774 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.16544584155226 30.974 > 5 6 P 0.83333333333333 0.16666666666667 0.16544584155226 30.974 > 5 7 P 0.33333333333333 0.66666666666667 0.16544584155226 30.974 > 5 8 P 0.83333333333333 0.66666666666667 0.16544584155226 30.974 > 5 9 P 0.16666666666667 0.33333333333333 0.66544584155226 30.974 > 9 10 P 0.66666666666667 0.33333333333333 0.66544584155226 30.974 > 9 11 P 0.16666666666667 0.83333333333333 0.66544584155226 30.974 > 9 12 P 0.66666666666667 0.83333333333333 0.66544584155226 30.974 > 9 13 P 0.16666666666667 0.33333333333333 0.83455415844774 30.974 > 13 14 P 0.66666666666667 0.33333333333333 0.83455415844774 30.974 > 13 15 P 0.16666666666667 0.83333333333333 0.83455415844774 30.974 > 13 16 P 0.66666666666667 0.83333333333333 0.83455415844774 30.974 > 13 17 S 0.48683234682937 0.33234815742473 0.12247026638859 32.065 > 17 18 S 0.98683234682937 0.33234815742473 0.12247026638859 32.065 > 17 19 S 0.48683234682937 0.83234815742473 0.12247026638859 32.065 > 17 20 S 0.98683234682937 0.83234815742473 0.12247026638859 32.065 > 17 21 S 0.16765184257527 0.01316765317063 0.37752973361141 32.065 > 21 22 S 0.66765184257527 0.01316765317063 0.37752973361141 32.065 > 21 23 S 0.16765184257527 0.51316765317063 0.37752973361141 32.065 > 21 24 S 0.66765184257527 0.51316765317063 0.37752973361141 32.065 > 21 25 S 0.48683234682937 0.15448418940463 0.37752973361141 32.065 > 25 26 S 0.98683234682937 0.15448418940463 0.37752973361141 32.065 > 25 27 S 0.48683234682937 0.65448418940463 0.37752973361141 32.065 > 25 28 S 0.98683234682937 0.65448418940463 0.37752973361141 32.065 > 25 29 S 0.34551581059537 0.33234815742473 0.37752973361141 32.065 > 29 30 S 0.84551581059537 0.33234815742473 0.37752973361141 32.065 > 29 31 S 0.34551581059537 0.83234815742473 0.37752973361141 32.065 > 29 32 S 0.84551581059537 0.83234815742473 0.37752973361141 32.065 > 29 33 S 0.15448418940463 0.48683234682937 0.87752973361141 32.065 > 33 34 S 0.65448418940463 0.48683234682937 0.87752973361141 32.065 > 33 35 S 0.15448418940463 0.98683234682937 0.87752973361141 32.065 > 33 36 S 0.65448418940463 0.98683234682937 0.87752973361141 32.065 > 33 37 S 0.33234815742473 0.34551581059537 0.87752973361141 32.065 > 37 38 S 0.83234815742473 0.34551581059537 0.87752973361141 32.065 > 37 39 S 0.33234815742473 0.84551581059537 0.87752973361141 32.065 > 37 40 S 0.83234815742473 0.84551581059537 0.87752973361141 32.065 > 37 41 S 0.01316765317063 0.16765184257527 0.87752973361141 32.065 > 41 42 S 0.51316765317063 0.16765184257527 0.87752973361141 32.065 > 41 43 S 0.01316765317063 0.66765184257527 0.87752973361141 32.065 > 41 44 S 0.51316765317063 0.66765184257527 0.87752973361141 32.065 > 41 45 S 0.33234815742473 0.48683234682937 0.62247026638859 32.065 > 45 46 S 0.83234815742473 0.48683234682937 0.62247026638859 32.065 > 45 47 S 0.33234815742473 0.98683234682937 0.62247026638859 32.065 > 45 48 S 0.83234815742473 0.98683234682937 0.62247026638859 32.065 > 45 49 S 0.01316765317063 0.34551581059537 0.62247026638859 32.065 > 49 50 S 0.51316765317063 0.34551581059537 0.62247026638859 32.065 > 49 51 S 0.01316765317063 0.84551581059537 0.62247026638859 32.065 > 49 52 S 0.51316765317063 0.84551581059537 0.62247026638859 32.065 > 49 53 S 0.15448418940463 0.16765184257527 0.62247026638859 32.065 > 53 54 S 0.65448418940463 0.16765184257527 0.62247026638859 32.065 > 53 55 S 0.15448418940463 0.66765184257527 0.62247026638859 32.065 > 53 56 S 0.65448418940463 0.66765184257527 0.62247026638859 32.065 > 53 57 S 0.34551581059537 0.01316765317063 0.12247026638859 32.065 > 57 58 S 0.84551581059537 0.01316765317063 0.12247026638859 32.065 > 57 59 S 0.34551581059537 0.51316765317063 0.12247026638859 32.065 > 57 60 S 0.84551581059537 0.51316765317063 0.12247026638859 32.065 > 57 61 S 0.16765184257527 0.15448418940463 0.12247026638859 32.065 > 61 62 S 0.66765184257527 0.15448418940463 0.12247026638859 32.065 > 61 63 S 0.16765184257527 0.65448418940463 0.12247026638859 32.065 > 61 64 S 0.66765184257527 0.65448418940463 0.12247026638859 32.065 > 61 65 Sc 0.00000000000000 0.00000000000000 0.25000000000000 44.956 > 65 66 Sc 0.50000000000000 0.00000000000000 0.25000000000000 44.956 > 65 67 Sc 0.00000000000000 0.50000000000000 0.25000000000000 44.956 > 65 68 Sc 0.50000000000000 0.50000000000000 0.25000000000000 44.956 > 65 69 Sc 0.00000000000000 0.00000000000000 0.75000000000000 44.956 > 69 70 Sc 0.50000000000000 0.00000000000000 0.75000000000000 44.956 > 69 71 Sc 0.00000000000000 0.50000000000000 0.75000000000000 44.956 > 69 72 Sc 0.50000000000000 0.50000000000000 0.75000000000000 44.956 > 69 73 Ag 0.16666666666667 0.33333333333333 0.25000000000000 107.868 > 73 74 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 > 73 75 Ag 0.16666666666667 0.83333333333333 0.25000000000000 107.868 > 73 76 Ag 0.66666666666667 0.83333333333333 0.25000000000000 107.868 > 73 77 Ag 0.33333333333333 0.16666666666667 0.75000000000000 107.868 > 77 78 Ag 0.83333333333333 0.16666666666667 0.75000000000000 107.868 > 77 79 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 > 77 80 Ag 0.83333333333333 0.66666666666667 0.75000000000000 107.868 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.0554470 -0.0000000 0.0000000 0.0000000 8.0554470 0.0000000 0.0000000 0.0000000 4.8054432 -------------------------- Born effective charges -------------------------- 1 P 3.2643239 0.4128910 0.0000000 -0.4128910 3.2643239 0.0000000 -0.0000000 0.0000000 0.5084765 2 P 3.2643239 -0.4128910 0.0000000 0.4128910 3.2643239 0.0000000 -0.0000000 0.0000000 0.5084765 3 P 3.2643239 0.4128910 0.0000000 -0.4128910 3.2643239 0.0000000 -0.0000000 0.0000000 0.5084765 4 P 3.2643239 -0.4128910 0.0000000 0.4128910 3.2643239 0.0000000 -0.0000000 0.0000000 0.5084765 5 S -1.3179381 -0.1983303 0.1055339 -0.1277724 -2.5927348 -0.3375191 0.0907482 -0.0466739 -0.6027832 6 S -2.1328290 -0.5982499 -0.3450670 -0.6688078 -1.7778439 -0.0773645 -0.0857949 0.0552533 -0.6027832 7 S -2.4152423 0.5057564 0.2395331 0.4351986 -1.4954307 -0.2601546 -0.0049533 -0.1019272 -0.6027832 8 S -1.3179381 0.1983303 0.1055339 0.1277724 -2.5927348 0.3375191 0.0907482 0.0466739 -0.6027832 9 S -2.1328290 0.5982499 -0.3450670 0.6688078 -1.7778439 0.0773645 -0.0857949 -0.0552533 -0.6027832 10 S -2.4152423 -0.5057564 0.2395331 -0.4351986 -1.4954307 0.2601546 -0.0049533 0.1019272 -0.6027832 11 S -1.3179381 -0.1983303 0.1055339 -0.1277724 -2.5927348 -0.3375191 0.0907482 -0.0466739 -0.6027832 12 S -2.1328290 -0.5982499 -0.3450670 -0.6688078 -1.7778439 -0.0773645 -0.0857949 0.0552533 -0.6027832 13 S -2.4152423 0.5057564 0.2395331 0.4351986 -1.4954307 -0.2601546 -0.0049533 -0.1019272 -0.6027832 14 S -1.3179381 0.1983303 0.1055339 0.1277724 -2.5927348 0.3375191 0.0907482 0.0466739 -0.6027832 15 S -2.1328290 0.5982499 -0.3450670 0.6688078 -1.7778439 0.0773645 -0.0857949 -0.0552533 -0.6027832 16 S -2.4152423 -0.5057564 0.2395331 -0.4351986 -1.4954307 0.2601546 -0.0049533 0.1019272 -0.6027832 17 Sc 3.8581920 -0.0000000 0.0000000 0.0000000 3.8581920 0.0000000 -0.0000000 0.0000000 1.8205386 18 Sc 3.8581920 -0.0000000 0.0000000 0.0000000 3.8581920 0.0000000 -0.0000000 0.0000000 1.8205386 19 Ag 1.3451791 -0.0000000 0.0000000 0.0000000 1.3451791 0.0000000 -0.0000000 0.0000000 0.7792078 20 Ag 1.3451791 -0.0000000 0.0000000 0.0000000 1.3451791 0.0000000 -0.0000000 0.0000000 0.7792078 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000011 (xyy) 0.00000011 (xyy) 0.00000011 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000004 (yx) 0.00000004 (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 22:57:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:57:37]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.101015371553405 0.000000000000000 0.000000000000000 b -3.050507685776703 5.283634300644604 0.000000000000000 c 0.000000000000000 0.000000000000000 13.081441740000001 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.33455415844774 30.974 2 P 0.66666666666667 0.33333333333333 0.16544584155226 30.974 3 P 0.33333333333333 0.66666666666667 0.66544584155226 30.974 4 P 0.33333333333333 0.66666666666667 0.83455415844774 30.974 5 S 0.97366469365873 0.66469631484947 0.12247026638859 32.065 6 S 0.33530368515053 0.02633530634127 0.37752973361141 32.065 7 S 0.97366469365873 0.30896837880926 0.37752973361141 32.065 8 S 0.69103162119074 0.66469631484947 0.37752973361141 32.065 9 S 0.30896837880926 0.97366469365873 0.87752973361141 32.065 10 S 0.66469631484947 0.69103162119074 0.87752973361141 32.065 11 S 0.02633530634127 0.33530368515053 0.87752973361141 32.065 12 S 0.66469631484947 0.97366469365873 0.62247026638859 32.065 13 S 0.02633530634127 0.69103162119074 0.62247026638859 32.065 14 S 0.30896837880926 0.33530368515053 0.62247026638859 32.065 15 S 0.69103162119074 0.02633530634127 0.12247026638859 32.065 16 S 0.33530368515053 0.30896837880926 0.12247026638859 32.065 17 Sc 0.00000000000000 0.00000000000000 0.25000000000000 44.956 18 Sc 0.00000000000000 0.00000000000000 0.75000000000000 44.956 19 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 20 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.202030743106810 0.000000000000000 0.000000000000000 b -6.101015371553406 10.567268601289207 0.000000000000000 c 0.000000000000000 0.000000000000000 13.081441740000001 Atomic positions (fractional): 1 P 0.33333333333333 0.16666666666667 0.33455415844774 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.33455415844774 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.33455415844774 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.33455415844774 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.16544584155226 30.974 > 5 6 P 0.83333333333333 0.16666666666667 0.16544584155226 30.974 > 5 7 P 0.33333333333333 0.66666666666667 0.16544584155226 30.974 > 5 8 P 0.83333333333333 0.66666666666667 0.16544584155226 30.974 > 5 9 P 0.16666666666667 0.33333333333333 0.66544584155226 30.974 > 9 10 P 0.66666666666667 0.33333333333333 0.66544584155226 30.974 > 9 11 P 0.16666666666667 0.83333333333333 0.66544584155226 30.974 > 9 12 P 0.66666666666667 0.83333333333333 0.66544584155226 30.974 > 9 13 P 0.16666666666667 0.33333333333333 0.83455415844774 30.974 > 13 14 P 0.66666666666667 0.33333333333333 0.83455415844774 30.974 > 13 15 P 0.16666666666667 0.83333333333333 0.83455415844774 30.974 > 13 16 P 0.66666666666667 0.83333333333333 0.83455415844774 30.974 > 13 17 S 0.48683234682937 0.33234815742473 0.12247026638859 32.065 > 17 18 S 0.98683234682937 0.33234815742473 0.12247026638859 32.065 > 17 19 S 0.48683234682937 0.83234815742473 0.12247026638859 32.065 > 17 20 S 0.98683234682937 0.83234815742473 0.12247026638859 32.065 > 17 21 S 0.16765184257527 0.01316765317063 0.37752973361141 32.065 > 21 22 S 0.66765184257527 0.01316765317063 0.37752973361141 32.065 > 21 23 S 0.16765184257527 0.51316765317063 0.37752973361141 32.065 > 21 24 S 0.66765184257527 0.51316765317063 0.37752973361141 32.065 > 21 25 S 0.48683234682937 0.15448418940463 0.37752973361141 32.065 > 25 26 S 0.98683234682937 0.15448418940463 0.37752973361141 32.065 > 25 27 S 0.48683234682937 0.65448418940463 0.37752973361141 32.065 > 25 28 S 0.98683234682937 0.65448418940463 0.37752973361141 32.065 > 25 29 S 0.34551581059537 0.33234815742473 0.37752973361141 32.065 > 29 30 S 0.84551581059537 0.33234815742473 0.37752973361141 32.065 > 29 31 S 0.34551581059537 0.83234815742473 0.37752973361141 32.065 > 29 32 S 0.84551581059537 0.83234815742473 0.37752973361141 32.065 > 29 33 S 0.15448418940463 0.48683234682937 0.87752973361141 32.065 > 33 34 S 0.65448418940463 0.48683234682937 0.87752973361141 32.065 > 33 35 S 0.15448418940463 0.98683234682937 0.87752973361141 32.065 > 33 36 S 0.65448418940463 0.98683234682937 0.87752973361141 32.065 > 33 37 S 0.33234815742473 0.34551581059537 0.87752973361141 32.065 > 37 38 S 0.83234815742473 0.34551581059537 0.87752973361141 32.065 > 37 39 S 0.33234815742473 0.84551581059537 0.87752973361141 32.065 > 37 40 S 0.83234815742473 0.84551581059537 0.87752973361141 32.065 > 37 41 S 0.01316765317063 0.16765184257527 0.87752973361141 32.065 > 41 42 S 0.51316765317063 0.16765184257527 0.87752973361141 32.065 > 41 43 S 0.01316765317063 0.66765184257527 0.87752973361141 32.065 > 41 44 S 0.51316765317063 0.66765184257527 0.87752973361141 32.065 > 41 45 S 0.33234815742473 0.48683234682937 0.62247026638859 32.065 > 45 46 S 0.83234815742473 0.48683234682937 0.62247026638859 32.065 > 45 47 S 0.33234815742473 0.98683234682937 0.62247026638859 32.065 > 45 48 S 0.83234815742473 0.98683234682937 0.62247026638859 32.065 > 45 49 S 0.01316765317063 0.34551581059537 0.62247026638859 32.065 > 49 50 S 0.51316765317063 0.34551581059537 0.62247026638859 32.065 > 49 51 S 0.01316765317063 0.84551581059537 0.62247026638859 32.065 > 49 52 S 0.51316765317063 0.84551581059537 0.62247026638859 32.065 > 49 53 S 0.15448418940463 0.16765184257527 0.62247026638859 32.065 > 53 54 S 0.65448418940463 0.16765184257527 0.62247026638859 32.065 > 53 55 S 0.15448418940463 0.66765184257527 0.62247026638859 32.065 > 53 56 S 0.65448418940463 0.66765184257527 0.62247026638859 32.065 > 53 57 S 0.34551581059537 0.01316765317063 0.12247026638859 32.065 > 57 58 S 0.84551581059537 0.01316765317063 0.12247026638859 32.065 > 57 59 S 0.34551581059537 0.51316765317063 0.12247026638859 32.065 > 57 60 S 0.84551581059537 0.51316765317063 0.12247026638859 32.065 > 57 61 S 0.16765184257527 0.15448418940463 0.12247026638859 32.065 > 61 62 S 0.66765184257527 0.15448418940463 0.12247026638859 32.065 > 61 63 S 0.16765184257527 0.65448418940463 0.12247026638859 32.065 > 61 64 S 0.66765184257527 0.65448418940463 0.12247026638859 32.065 > 61 65 Sc 0.00000000000000 0.00000000000000 0.25000000000000 44.956 > 65 66 Sc 0.50000000000000 0.00000000000000 0.25000000000000 44.956 > 65 67 Sc 0.00000000000000 0.50000000000000 0.25000000000000 44.956 > 65 68 Sc 0.50000000000000 0.50000000000000 0.25000000000000 44.956 > 65 69 Sc 0.00000000000000 0.00000000000000 0.75000000000000 44.956 > 69 70 Sc 0.50000000000000 0.00000000000000 0.75000000000000 44.956 > 69 71 Sc 0.00000000000000 0.50000000000000 0.75000000000000 44.956 > 69 72 Sc 0.50000000000000 0.50000000000000 0.75000000000000 44.956 > 69 73 Ag 0.16666666666667 0.33333333333333 0.25000000000000 107.868 > 73 74 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 > 73 75 Ag 0.16666666666667 0.83333333333333 0.25000000000000 107.868 > 73 76 Ag 0.66666666666667 0.83333333333333 0.25000000000000 107.868 > 73 77 Ag 0.33333333333333 0.16666666666667 0.75000000000000 107.868 > 77 78 Ag 0.83333333333333 0.16666666666667 0.75000000000000 107.868 > 77 79 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 > 77 80 Ag 0.83333333333333 0.66666666666667 0.75000000000000 107.868 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.0554470 -0.0000000 0.0000000 0.0000000 8.0554470 0.0000000 0.0000000 0.0000000 4.8054432 -------------------------- Born effective charges -------------------------- 1 P 3.2643239 0.4128910 0.0000000 -0.4128910 3.2643239 0.0000000 -0.0000000 0.0000000 0.5084765 2 P 3.2643239 -0.4128910 0.0000000 0.4128910 3.2643239 0.0000000 -0.0000000 0.0000000 0.5084765 3 P 3.2643239 0.4128910 0.0000000 -0.4128910 3.2643239 0.0000000 -0.0000000 0.0000000 0.5084765 4 P 3.2643239 -0.4128910 0.0000000 0.4128910 3.2643239 0.0000000 -0.0000000 0.0000000 0.5084765 5 S -1.3179381 -0.1983303 0.1055339 -0.1277724 -2.5927348 -0.3375191 0.0907482 -0.0466739 -0.6027832 6 S -2.1328290 -0.5982499 -0.3450670 -0.6688078 -1.7778439 -0.0773645 -0.0857949 0.0552533 -0.6027832 7 S -2.4152423 0.5057564 0.2395331 0.4351986 -1.4954307 -0.2601546 -0.0049533 -0.1019272 -0.6027832 8 S -1.3179381 0.1983303 0.1055339 0.1277724 -2.5927348 0.3375191 0.0907482 0.0466739 -0.6027832 9 S -2.1328290 0.5982499 -0.3450670 0.6688078 -1.7778439 0.0773645 -0.0857949 -0.0552533 -0.6027832 10 S -2.4152423 -0.5057564 0.2395331 -0.4351986 -1.4954307 0.2601546 -0.0049533 0.1019272 -0.6027832 11 S -1.3179381 -0.1983303 0.1055339 -0.1277724 -2.5927348 -0.3375191 0.0907482 -0.0466739 -0.6027832 12 S -2.1328290 -0.5982499 -0.3450670 -0.6688078 -1.7778439 -0.0773645 -0.0857949 0.0552533 -0.6027832 13 S -2.4152423 0.5057564 0.2395331 0.4351986 -1.4954307 -0.2601546 -0.0049533 -0.1019272 -0.6027832 14 S -1.3179381 0.1983303 0.1055339 0.1277724 -2.5927348 0.3375191 0.0907482 0.0466739 -0.6027832 15 S -2.1328290 0.5982499 -0.3450670 0.6688078 -1.7778439 0.0773645 -0.0857949 -0.0552533 -0.6027832 16 S -2.4152423 -0.5057564 0.2395331 -0.4351986 -1.4954307 0.2601546 -0.0049533 0.1019272 -0.6027832 17 Sc 3.8581920 -0.0000000 0.0000000 0.0000000 3.8581920 0.0000000 -0.0000000 0.0000000 1.8205386 18 Sc 3.8581920 -0.0000000 0.0000000 0.0000000 3.8581920 0.0000000 -0.0000000 0.0000000 1.8205386 19 Ag 1.3451791 -0.0000000 0.0000000 0.0000000 1.3451791 0.0000000 -0.0000000 0.0000000 0.7792078 20 Ag 1.3451791 -0.0000000 0.0000000 0.0000000 1.3451791 0.0000000 -0.0000000 0.0000000 0.7792078 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000011 (xyy) 0.00000011 (xyy) 0.00000011 (xyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 4 ] 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: 0.55, Number of G-points: 309, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/43) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.599 ( 0.000 0.000 0.000) 0.000 0.599 ( 0.000 0.000 0.000) 0.000 0.706 ( 0.000 0.000 0.000) 0.000 0.770 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.181 ( 0.000 0.000 0.000) 0.000 1.181 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.379 ( 0.000 0.000 0.000) 0.000 3.379 ( 0.000 0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.735 ( 0.000 0.000 0.000) 0.000 5.021 ( 0.000 0.000 0.000) 0.000 5.021 ( 0.000 0.000 0.000) 0.000 5.079 ( 0.000 0.000 0.000) 0.000 5.079 ( 0.000 0.000 0.000) 0.000 5.109 ( 0.000 0.000 0.000) 0.000 5.126 ( 0.000 0.000 0.000) 0.000 5.360 ( 0.000 0.000 0.000) 0.000 5.360 ( 0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 5.728 ( 0.000 0.000 0.000) 0.000 5.777 ( 0.000 0.000 0.000) 0.000 6.585 ( 0.000 0.000 0.000) 0.000 6.585 ( 0.000 0.000 0.000) 0.000 6.604 ( 0.000 0.000 0.000) 0.000 6.604 ( 0.000 0.000 0.000) 0.000 7.289 ( 0.000 0.000 0.000) 0.000 7.381 ( 0.000 0.000 0.000) 0.000 7.472 ( 0.000 0.000 0.000) 0.000 7.472 ( 0.000 0.000 0.000) 0.000 7.521 ( 0.000 0.000 0.000) 0.000 7.521 ( 0.000 0.000 0.000) 0.000 8.420 ( 0.000 0.000 0.000) 0.000 8.420 ( 0.000 0.000 0.000) 0.000 8.473 ( 0.000 0.000 0.000) 0.000 8.473 ( 0.000 0.000 0.000) 0.000 10.470 ( 0.000 0.000 0.000) 0.000 10.692 ( 0.000 0.000 0.000) 0.000 11.055 ( 0.000 0.000 0.000) 0.000 11.089 ( 0.000 0.000 0.000) 0.000 13.010 ( 0.000 0.000 0.000) 0.000 13.067 ( 0.000 0.000 0.000) 0.000 16.476 ( 0.000 0.000 0.000) 0.000 16.476 ( 0.000 0.000 0.000) 0.000 16.494 ( 0.000 0.000 0.000) 0.000 16.494 ( 0.000 0.000 0.000) 0.000 16.616 ( 0.000 0.000 0.000) 0.000 16.631 ( 0.000 0.000 0.000) 0.000 16.631 ( 0.000 0.000 0.000) 0.000 16.638 ( 0.000 0.000 0.000) 0.000 16.638 ( 0.000 0.000 0.000) 0.000 16.640 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/43) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.189 ( 6.544 3.778 0.000) 7.556 0.504 ( 13.955 8.057 0.000) 16.114 0.675 ( -2.014 -1.163 0.000) 2.325 0.714 ( 5.764 3.328 0.000) 6.656 0.876 ( 13.085 7.554 0.000) 15.109 0.879 ( 9.548 5.512 0.000) 11.025 0.903 ( 13.700 7.910 0.000) 15.819 1.139 ( 5.887 3.399 0.000) 6.797 1.269 ( 6.262 3.615 0.000) 7.231 1.385 ( 12.091 6.980 0.000) 13.961 1.434 ( 28.154 16.255 0.000) 32.509 1.568 ( 32.416 18.715 0.000) 37.430 3.419 ( 0.778 0.449 0.000) 0.898 3.423 ( 5.315 3.068 0.000) 6.137 3.449 ( 5.604 3.235 0.000) 6.471 3.475 ( 7.709 4.451 0.000) 8.901 3.651 ( 3.623 2.092 0.000) 4.183 3.689 ( -2.512 -1.450 0.000) 2.900 4.824 ( -12.479 -7.205 0.000) 14.410 4.861 ( -11.071 -6.392 0.000) 12.783 5.006 ( -2.597 -1.499 0.000) 2.999 5.029 ( -4.795 -2.768 0.000) 5.536 5.170 ( 0.821 0.474 0.000) 0.948 5.220 ( 1.803 1.041 0.000) 2.082 5.306 ( -3.444 -1.988 0.000) 3.977 5.346 ( -4.116 -2.376 0.000) 4.753 5.459 ( 6.164 3.559 0.000) 7.118 5.686 ( 1.779 1.027 0.000) 2.055 5.714 ( -1.084 -0.626 0.000) 1.252 5.736 ( -1.942 -1.121 0.000) 2.243 6.571 ( -0.994 -0.574 0.000) 1.148 6.571 ( -1.109 -0.640 0.000) 1.281 6.599 ( -0.445 -0.257 0.000) 0.514 6.651 ( -2.535 -1.464 0.000) 2.927 7.295 ( 0.158 0.091 0.000) 0.182 7.359 ( -1.510 -0.872 0.000) 1.744 7.529 ( 1.188 0.686 0.000) 1.371 7.552 ( 5.858 3.382 0.000) 6.764 7.554 ( 2.846 1.643 0.000) 3.287 7.575 ( 4.051 2.339 0.000) 4.678 8.444 ( 1.911 1.103 0.000) 2.206 8.486 ( 1.191 0.688 0.000) 1.376 8.556 ( 5.751 3.320 0.000) 6.641 9.136 ( -2.590 -1.495 0.000) 2.990 10.363 ( -8.575 -4.951 0.000) 9.901 10.554 ( -10.931 -6.311 0.000) 12.622 11.046 ( -0.759 -0.438 0.000) 0.876 11.050 ( -2.729 -1.576 0.000) 3.152 13.010 ( 0.124 0.071 0.000) 0.143 13.046 ( -1.226 -0.708 0.000) 1.415 16.484 ( 0.819 0.473 0.000) 0.946 16.511 ( 2.547 1.471 0.000) 2.941 16.540 ( 3.095 1.787 0.000) 3.574 16.547 ( 3.169 1.830 0.000) 3.659 16.625 ( 0.747 0.431 0.000) 0.863 16.639 ( 0.387 0.223 0.000) 0.447 16.661 ( 2.643 1.526 0.000) 3.052 16.680 ( 3.067 1.771 0.000) 3.542 16.787 ( 10.641 6.144 0.000) 12.287 17.529 ( 1.479 0.854 0.000) 1.708 ======================= Grid point 2 (3/43) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 5.884 3.397 0.000) 6.794 0.578 ( -2.125 -1.227 0.000) 2.454 0.742 ( 4.424 2.554 0.000) 5.108 0.802 ( 1.941 1.121 0.000) 2.242 1.004 ( 2.974 1.717 0.000) 3.435 1.049 ( 1.974 1.140 0.000) 2.280 1.163 ( 13.916 8.034 0.000) 16.069 1.364 ( 10.876 6.279 0.000) 12.558 1.551 ( 15.506 8.952 0.000) 17.905 1.750 ( 14.621 8.441 0.000) 16.883 2.315 ( 35.727 20.627 0.000) 41.254 2.427 ( 33.322 19.238 0.000) 38.476 3.347 ( -5.446 -3.144 0.000) 6.289 3.475 ( -6.598 -3.810 0.000) 7.619 3.610 ( 9.948 5.743 0.000) 11.487 3.639 ( 9.794 5.655 0.000) 11.309 3.792 ( 8.999 5.195 0.000) 10.391 3.828 ( 8.879 5.126 0.000) 10.253 4.498 ( -13.513 -7.802 0.000) 15.604 4.557 ( -13.108 -7.568 0.000) 15.136 4.797 ( -12.330 -7.119 0.000) 14.238 4.854 ( -10.307 -5.951 0.000) 11.901 5.154 ( -2.193 -1.266 0.000) 2.532 5.215 ( -1.934 -1.116 0.000) 2.233 5.252 ( -1.221 -0.705 0.000) 1.410 5.282 ( -0.449 -0.259 0.000) 0.518 5.578 ( 3.228 1.864 0.000) 3.728 5.696 ( 0.973 0.562 0.000) 1.124 5.725 ( 1.046 0.604 0.000) 1.208 5.735 ( 1.291 0.745 0.000) 1.491 6.540 ( -1.145 -0.661 0.000) 1.322 6.545 ( -0.994 -0.574 0.000) 1.147 6.578 ( -1.320 -0.762 0.000) 1.524 6.578 ( -2.967 -1.713 0.000) 3.426 7.273 ( -1.860 -1.074 0.000) 2.148 7.319 ( -1.918 -1.107 0.000) 2.215 7.595 ( 4.191 2.420 0.000) 4.840 7.651 ( 5.056 2.919 0.000) 5.838 7.686 ( 4.836 2.792 0.000) 5.585 7.715 ( 6.411 3.701 0.000) 7.403 8.509 ( 3.316 1.914 0.000) 3.829 8.538 ( 3.258 1.881 0.000) 3.762 8.680 ( 3.318 1.915 0.000) 3.831 9.041 ( -5.177 -2.989 0.000) 5.978 10.074 ( -14.658 -8.463 0.000) 16.926 10.197 ( -17.518 -10.114 0.000) 20.227 10.982 ( -2.483 -1.433 0.000) 2.867 11.019 ( -1.429 -0.825 0.000) 1.650 13.019 ( 0.665 0.384 0.000) 0.768 13.032 ( 0.261 0.151 0.000) 0.302 16.508 ( 0.979 0.565 0.000) 1.130 16.579 ( 1.707 0.986 0.000) 1.971 16.607 ( 2.569 1.483 0.000) 2.966 16.613 ( 2.072 1.196 0.000) 2.393 16.635 ( 0.827 0.477 0.000) 0.955 16.712 ( 5.279 3.048 0.000) 6.095 16.740 ( 3.413 1.970 0.000) 3.941 16.771 ( 3.972 2.294 0.000) 4.587 17.077 ( 11.850 6.841 0.000) 13.683 17.575 ( 2.122 1.225 0.000) 2.450 ======================= Grid point 3 (4/43) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 6.662 3.847 0.000) 7.693 0.574 ( 2.069 1.194 0.000) 2.389 0.810 ( 1.772 1.023 0.000) 2.046 0.833 ( 0.851 0.491 0.000) 0.982 1.057 ( 1.469 0.848 0.000) 1.696 1.078 ( 0.654 0.377 0.000) 0.755 1.559 ( 17.435 10.066 0.000) 20.132 1.648 ( 11.756 6.787 0.000) 13.574 1.874 ( 10.108 5.836 0.000) 11.672 1.988 ( 4.289 2.476 0.000) 4.953 2.996 ( 18.530 10.699 0.000) 21.397 3.055 ( 17.182 9.920 0.000) 19.840 3.189 ( -7.752 -4.476 0.000) 8.951 3.274 ( -9.654 -5.574 0.000) 11.148 3.860 ( 7.581 4.377 0.000) 8.754 3.907 ( 10.281 5.936 0.000) 11.872 3.988 ( 6.406 3.698 0.000) 7.397 4.020 ( 6.973 4.026 0.000) 8.052 4.257 ( -2.956 -1.707 0.000) 3.414 4.302 ( -4.407 -2.545 0.000) 5.089 4.522 ( -8.769 -5.063 0.000) 10.126 4.598 ( -9.083 -5.244 0.000) 10.488 5.063 ( -5.151 -2.974 0.000) 5.948 5.133 ( -4.767 -2.752 0.000) 5.505 5.238 ( -0.076 -0.044 0.000) 0.088 5.280 ( -0.283 -0.163 0.000) 0.327 5.622 ( 0.731 0.422 0.000) 0.844 5.727 ( -0.868 -0.501 0.000) 1.002 5.760 ( 3.393 1.959 0.000) 3.918 5.786 ( 2.606 1.505 0.000) 3.010 6.523 ( -0.714 -0.412 0.000) 0.824 6.528 ( -0.274 -0.158 0.000) 0.316 6.529 ( -0.426 -0.246 0.000) 0.492 6.544 ( -1.232 -0.711 0.000) 1.423 7.225 ( -1.843 -1.064 0.000) 2.128 7.267 ( -2.088 -1.206 0.000) 2.411 7.714 ( 5.291 3.055 0.000) 6.109 7.785 ( 5.482 3.165 0.000) 6.330 7.792 ( 3.695 2.133 0.000) 4.267 7.841 ( 3.772 2.178 0.000) 4.356 8.603 ( 4.456 2.573 0.000) 5.146 8.640 ( 4.840 2.794 0.000) 5.589 8.698 ( -1.549 -0.894 0.000) 1.789 8.895 ( -6.466 -3.733 0.000) 7.466 9.691 ( -15.935 -9.200 0.000) 18.400 9.757 ( -17.451 -10.076 0.000) 20.151 10.940 ( -0.946 -0.546 0.000) 1.092 10.980 ( -1.612 -0.931 0.000) 1.862 13.041 ( 0.997 0.576 0.000) 1.151 13.052 ( 1.157 0.668 0.000) 1.336 16.526 ( 0.495 0.286 0.000) 0.571 16.595 ( 0.227 0.131 0.000) 0.262 16.623 ( -0.036 -0.021 0.000) 0.041 16.642 ( 0.301 0.174 0.000) 0.348 16.715 ( 3.847 2.221 0.000) 4.442 16.817 ( 2.800 1.617 0.000) 3.233 16.846 ( 5.058 2.920 0.000) 5.841 16.858 ( 2.975 1.718 0.000) 3.435 17.320 ( 7.817 4.513 0.000) 9.026 17.623 ( 1.674 0.966 0.000) 1.933 ======================= Grid point 4 (5/43) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 2.667 1.540 0.000) 3.080 0.646 ( 2.510 1.449 0.000) 2.899 0.842 ( 0.894 0.516 0.000) 1.032 0.848 ( 0.349 0.202 0.000) 0.404 1.079 ( 0.414 0.239 0.000) 0.478 1.086 ( 0.110 0.064 0.000) 0.127 1.815 ( 3.362 1.941 0.000) 3.882 1.970 ( 11.491 6.634 0.000) 13.269 1.988 ( -0.912 -0.527 0.000) 1.054 2.090 ( 6.190 3.574 0.000) 7.147 2.963 ( -8.677 -5.010 0.000) 10.019 3.056 ( -6.415 -3.704 0.000) 7.408 3.239 ( 3.749 2.164 0.000) 4.329 3.271 ( 2.316 1.337 0.000) 2.675 3.916 ( 0.615 0.355 0.000) 0.710 3.956 ( -2.382 -1.375 0.000) 2.750 4.092 ( 2.374 1.371 0.000) 2.741 4.173 ( 4.618 2.666 0.000) 5.332 4.391 ( -2.339 -1.351 0.000) 2.701 4.405 ( 8.605 4.968 0.000) 9.936 4.445 ( -3.682 -2.126 0.000) 4.252 4.456 ( 9.869 5.698 0.000) 11.396 4.931 ( -4.146 -2.394 0.000) 4.787 4.986 ( -6.576 -3.796 0.000) 7.593 5.244 ( 0.560 0.323 0.000) 0.647 5.264 ( -0.848 -0.489 0.000) 0.979 5.629 ( 0.126 0.073 0.000) 0.146 5.698 ( -1.050 -0.606 0.000) 1.213 5.820 ( 1.296 0.748 0.000) 1.497 5.841 ( 1.419 0.819 0.000) 1.638 6.519 ( 0.411 0.237 0.000) 0.475 6.524 ( -0.296 -0.171 0.000) 0.342 6.529 ( -0.083 -0.048 0.000) 0.095 6.533 ( 0.317 0.183 0.000) 0.367 7.193 ( -0.689 -0.398 0.000) 0.795 7.228 ( -0.963 -0.556 0.000) 1.112 7.828 ( 3.255 1.879 0.000) 3.758 7.858 ( 1.531 0.884 0.000) 1.767 7.888 ( 2.346 1.355 0.000) 2.709 7.898 ( 1.091 0.630 0.000) 1.260 8.644 ( -1.869 -1.079 0.000) 2.159 8.711 ( 3.571 2.062 0.000) 4.123 8.750 ( 3.370 1.946 0.000) 3.891 8.762 ( -3.507 -2.025 0.000) 4.049 9.363 ( -8.954 -5.169 0.000) 10.339 9.424 ( -8.326 -4.807 0.000) 9.614 10.932 ( 0.178 0.103 0.000) 0.206 10.947 ( -1.046 -0.604 0.000) 1.208 13.061 ( 0.504 0.291 0.000) 0.582 13.076 ( 0.563 0.325 0.000) 0.650 16.533 ( 0.098 0.057 0.000) 0.114 16.598 ( 0.040 0.023 0.000) 0.046 16.622 ( -0.023 -0.013 0.000) 0.027 16.639 ( -0.220 -0.127 0.000) 0.254 16.785 ( 1.567 0.905 0.000) 1.809 16.867 ( 1.136 0.656 0.000) 1.312 16.909 ( 1.111 0.641 0.000) 1.283 16.935 ( 2.001 1.155 0.000) 2.310 17.449 ( 2.673 1.543 0.000) 3.086 17.651 ( 0.576 0.333 0.000) 0.666 ======================= Grid point 10 (6/43) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 2.737 4.741 1.406) 5.652 0.597 ( -1.365 -2.364 -0.491) 2.774 0.750 ( 3.820 6.617 -1.600) 7.806 0.803 ( 1.724 2.986 0.675) 3.513 0.979 ( 1.977 3.424 0.109) 3.955 1.022 ( 2.365 4.096 0.252) 4.737 1.102 ( 8.280 14.342 1.131) 16.600 1.310 ( 7.384 12.790 -4.208) 15.356 1.503 ( 7.892 13.670 -2.695) 16.013 1.598 ( 11.047 19.134 4.779) 22.605 2.053 ( 20.379 35.298 2.591) 40.841 2.183 ( 18.846 32.642 -1.791) 37.734 3.376 ( -2.846 -4.929 -0.095) 5.693 3.493 ( -2.269 -3.929 -0.342) 4.550 3.555 ( 5.404 9.359 -0.654) 10.827 3.597 ( 4.817 8.343 1.066) 9.692 3.735 ( 4.639 8.035 -0.299) 9.283 3.765 ( 4.654 8.060 0.237) 9.310 4.568 ( -8.315 -14.403 -0.011) 16.631 4.626 ( -7.641 -13.235 0.010) 15.283 5.005 ( -6.627 -11.478 -1.006) 13.291 5.023 ( -4.000 -6.929 0.308) 8.006 5.044 ( 0.154 0.266 1.062) 1.106 5.058 ( -2.911 -5.042 -0.825) 5.880 5.302 ( -0.081 -0.141 -0.255) 0.303 5.352 ( -0.054 -0.094 0.506) 0.518 5.546 ( 1.894 3.280 -1.212) 3.977 5.638 ( -1.245 -2.156 1.434) 2.873 5.717 ( 0.432 0.749 -0.541) 1.020 5.766 ( 1.105 1.913 0.091) 2.211 6.517 ( -1.695 -2.936 -0.002) 3.390 6.521 ( -1.448 -2.508 -0.038) 2.896 6.612 ( 0.178 0.308 0.874) 0.944 6.637 ( -0.688 -1.192 -1.055) 1.734 7.311 ( 0.789 1.367 -0.290) 1.605 7.343 ( -0.373 -0.647 0.500) 0.899 7.530 ( 0.594 1.028 -0.031) 1.187 7.577 ( 0.872 1.510 -0.699) 1.878 7.680 ( 3.671 6.359 0.896) 7.397 7.701 ( 4.824 8.356 -0.938) 9.694 8.480 ( 1.396 2.418 0.697) 2.878 8.510 ( 1.064 1.843 -0.662) 2.228 8.661 ( 2.920 5.057 0.650) 5.875 9.078 ( -2.365 -4.096 -0.400) 4.746 10.165 ( -7.737 -13.401 0.540) 15.483 10.307 ( -9.432 -16.337 -0.319) 18.867 10.998 ( -1.644 -2.848 -0.127) 3.291 11.027 ( -0.754 -1.306 0.208) 1.522 13.016 ( 0.329 0.570 0.064) 0.661 13.032 ( -0.086 -0.150 -0.018) 0.174 16.515 ( 0.940 1.628 -1.105) 2.180 16.554 ( 1.569 2.717 0.900) 3.264 16.563 ( 0.950 1.645 0.125) 1.904 16.619 ( 0.650 1.126 0.970) 1.622 16.637 ( 0.809 1.401 -1.065) 1.937 16.660 ( 1.943 3.365 0.617) 3.935 16.734 ( 2.694 4.667 -0.499) 5.412 16.758 ( 3.111 5.388 0.494) 6.241 16.993 ( 6.800 11.777 -0.910) 13.630 17.556 ( 0.888 1.538 0.556) 1.861 ======================= Grid point 11 (7/43) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 4.426 6.419 0.800) 7.838 0.568 ( 0.292 0.832 -0.344) 0.946 0.823 ( 0.219 3.261 -0.252) 3.278 0.842 ( 0.289 1.954 0.120) 1.979 1.036 ( 1.599 1.185 0.133) 1.995 1.063 ( 0.894 0.235 -0.177) 0.942 1.461 ( 11.375 17.838 1.816) 21.234 1.587 ( 7.413 13.149 -2.770) 15.347 1.852 ( 8.301 18.627 -2.284) 20.520 2.008 ( 7.271 18.075 2.859) 19.691 2.718 ( 21.174 14.470 0.402) 25.649 2.789 ( 20.181 12.263 -0.129) 23.615 3.239 ( -4.723 -6.718 0.444) 8.224 3.328 ( -6.149 -9.613 -0.392) 11.418 3.790 ( 6.180 8.114 -0.547) 10.214 3.804 ( 5.266 5.493 0.608) 7.633 3.940 ( 8.006 10.580 -0.108) 13.268 3.948 ( 7.783 8.169 0.093) 11.283 4.304 ( -5.746 -7.267 -0.811) 9.300 4.365 ( -6.878 -8.128 0.735) 10.673 4.683 ( -13.574 -6.360 -0.747) 15.009 4.739 ( -12.160 -7.457 0.786) 14.286 5.048 ( 2.642 -6.056 -0.786) 6.654 5.075 ( 2.387 -4.378 0.495) 5.011 5.277 ( -1.877 -0.861 -0.242) 2.079 5.312 ( -3.810 -0.188 0.581) 3.859 5.590 ( 1.917 -0.138 -0.762) 2.067 5.637 ( 3.607 -3.192 1.138) 4.949 5.741 ( 1.129 0.350 -0.684) 1.366 5.785 ( -0.554 0.523 0.060) 0.764 6.478 ( 0.291 -2.118 -0.008) 2.138 6.491 ( 0.493 -1.418 0.015) 1.502 6.600 ( -2.319 0.890 -0.433) 2.522 6.606 ( -1.474 1.401 0.345) 2.062 7.303 ( -3.893 3.300 0.378) 5.118 7.335 ( -2.393 2.363 -0.432) 3.391 7.601 ( 6.181 0.077 0.894) 6.246 7.640 ( 5.338 -0.425 -1.195) 5.487 7.817 ( 3.552 6.698 0.135) 7.582 7.863 ( 2.964 8.199 -0.153) 8.719 8.547 ( 3.374 1.987 0.402) 3.936 8.573 ( 3.792 1.667 -0.427) 4.164 8.721 ( -0.281 1.120 0.639) 1.320 8.964 ( -5.031 -4.384 -0.429) 6.687 9.829 ( -12.276 -14.226 0.613) 18.800 9.910 ( -14.000 -16.382 -0.561) 21.556 10.948 ( -1.115 -1.547 -0.339) 1.937 10.993 ( -1.245 -1.609 0.418) 2.076 13.035 ( 0.721 1.157 -0.093) 1.367 13.045 ( 0.784 1.152 0.083) 1.396 16.537 ( -0.334 1.767 -0.476) 1.860 16.588 ( 0.489 0.362 0.503) 0.789 16.611 ( 1.822 -0.331 0.823) 2.026 16.639 ( 1.539 1.024 0.368) 1.885 16.673 ( 0.818 2.569 -0.878) 2.835 16.746 ( 4.098 1.124 -0.738) 4.313 16.846 ( 2.681 6.687 0.564) 7.227 16.877 ( 2.281 6.901 0.138) 7.270 17.228 ( 7.422 6.536 -0.615) 9.909 17.587 ( 1.677 -0.253 0.371) 1.736 ======================= Grid point 12 (8/43) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 3.623 5.375 0.335) 6.491 0.626 ( 2.536 3.577 -0.236) 4.391 0.854 ( -0.022 2.495 -0.094) 2.497 0.864 ( -0.249 2.098 0.079) 2.114 1.063 ( 0.959 -0.361 0.037) 1.025 1.073 ( 0.625 -0.860 -0.036) 1.064 1.833 ( 4.166 10.330 -2.144) 11.343 1.864 ( 12.053 14.975 1.879) 19.315 2.099 ( -1.211 15.855 -0.385) 15.906 2.197 ( -4.670 18.098 0.650) 18.702 2.986 ( -1.701 -10.771 0.044) 10.904 3.072 ( -2.869 -10.803 -0.188) 11.179 3.163 ( 7.014 2.528 0.766) 7.495 3.192 ( 8.382 2.449 -0.730) 8.763 3.817 ( 2.364 -7.301 0.323) 7.681 3.856 ( 2.615 -7.536 -0.397) 7.987 4.155 ( -1.724 5.212 0.719) 5.537 4.177 ( 1.233 6.035 -0.582) 6.187 4.321 ( 8.527 9.483 -0.487) 12.762 4.350 ( 9.186 8.513 0.408) 12.531 4.442 ( -6.201 -3.662 -0.220) 7.205 4.497 ( -6.158 -4.954 0.396) 7.913 4.987 ( -3.689 -3.711 -0.043) 5.233 5.030 ( -2.356 -4.652 -0.284) 5.222 5.236 ( -1.244 -3.681 -0.485) 3.916 5.238 ( -0.299 -2.085 0.851) 2.272 5.621 ( 1.337 0.020 -0.279) 1.366 5.673 ( 3.425 -2.969 0.647) 4.579 5.756 ( 2.047 -3.500 -0.350) 4.069 5.766 ( 1.063 -3.701 -0.131) 3.853 6.472 ( 0.778 -1.333 -0.166) 1.552 6.501 ( 0.812 0.411 0.171) 0.926 6.585 ( -1.576 2.958 -0.046) 3.352 6.604 ( -1.598 3.401 0.035) 3.758 7.271 ( -3.947 4.689 0.675) 6.166 7.304 ( -4.046 3.946 -0.788) 5.706 7.719 ( 5.726 0.024 0.935) 5.801 7.738 ( 5.253 -0.974 -1.308) 5.501 7.941 ( 2.215 6.325 -0.503) 6.720 7.975 ( 0.174 7.472 0.862) 7.524 8.640 ( 3.513 1.273 0.011) 3.737 8.659 ( 2.589 -0.052 -0.249) 2.602 8.705 ( 0.999 0.992 0.426) 1.471 8.823 ( -5.129 -3.176 -0.159) 6.035 9.463 ( -11.305 -11.893 0.388) 16.413 9.512 ( -10.975 -12.634 -0.407) 16.740 10.926 ( -0.030 -0.689 -0.338) 0.768 10.954 ( -1.017 -1.475 0.367) 1.829 13.061 ( 0.492 1.332 -0.182) 1.431 13.074 ( 0.637 1.287 0.151) 1.444 16.545 ( -0.533 1.284 0.082) 1.393 16.593 ( 0.098 -0.102 0.652) 0.667 16.622 ( 0.263 0.002 0.143) 0.299 16.661 ( -0.731 1.376 -0.339) 1.594 16.725 ( 2.912 -0.207 0.500) 2.962 16.823 ( 3.453 -0.270 -1.883) 3.943 16.952 ( 0.831 6.439 1.244) 6.610 16.971 ( -0.583 7.401 -0.276) 7.429 17.384 ( 5.180 1.105 -0.153) 5.299 17.607 ( 2.151 -2.637 0.081) 3.404 ======================= Grid point 13 (9/43) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -1.386 2.400 0.065) 2.772 0.680 ( -0.921 1.596 -0.069) 1.844 0.869 ( -0.989 1.713 -0.158) 1.984 0.874 ( -1.111 1.925 0.161) 2.229 1.068 ( 0.649 -1.124 -0.053) 1.299 1.073 ( 0.686 -1.188 0.061) 1.373 1.918 ( -3.978 6.890 -1.882) 8.176 2.064 ( -2.862 4.957 2.100) 6.097 2.190 ( -8.649 14.981 0.577) 17.308 2.285 ( -8.094 14.020 -0.515) 16.197 2.828 ( 3.779 -6.546 0.123) 7.559 2.940 ( 3.688 -6.387 -0.407) 7.386 3.268 ( -0.296 0.513 -0.590) 0.836 3.279 ( 0.247 -0.428 0.453) 0.670 3.813 ( 5.267 -9.122 -0.703) 10.557 3.829 ( 4.686 -8.117 0.667) 9.397 4.152 ( -1.291 2.236 0.379) 2.610 4.227 ( -0.649 1.125 -0.205) 1.315 4.359 ( 1.095 -1.896 -0.481) 2.242 4.387 ( 1.610 -2.789 0.689) 3.294 4.513 ( -2.565 4.442 -0.621) 5.167 4.563 ( -2.054 3.558 0.509) 4.140 4.920 ( 0.638 -1.105 0.175) 1.288 4.923 ( -0.559 0.968 -0.346) 1.170 5.206 ( 2.423 -4.196 -0.694) 4.895 5.226 ( 1.281 -2.219 0.868) 2.706 5.634 ( -0.171 0.296 0.010) 0.342 5.690 ( 0.114 -0.198 -0.005) 0.228 5.744 ( 3.923 -6.795 0.627) 7.871 5.763 ( 4.090 -7.084 -0.703) 8.210 6.473 ( 0.743 -1.288 -0.202) 1.500 6.514 ( -0.226 0.391 0.173) 0.484 6.590 ( -1.963 3.399 0.149) 3.928 6.609 ( -2.274 3.939 -0.103) 4.550 7.260 ( -3.323 5.755 0.956) 6.714 7.286 ( -2.943 5.097 -1.075) 5.983 7.779 ( 1.165 -2.017 1.217) 2.629 7.782 ( 1.440 -2.494 -1.607) 3.297 8.003 ( -2.547 4.412 -0.985) 5.189 8.017 ( -2.970 5.144 1.507) 6.128 8.630 ( -0.149 0.259 -0.383) 0.485 8.708 ( 0.579 -1.003 0.463) 1.247 8.750 ( -0.028 0.048 -0.515) 0.518 8.770 ( 0.143 -0.248 0.314) 0.425 9.265 ( 2.186 -3.786 0.163) 4.374 9.325 ( 2.521 -4.367 -0.153) 5.045 10.930 ( 0.309 -0.535 0.359) 0.715 10.930 ( 0.377 -0.653 -0.353) 0.832 13.074 ( -0.508 0.880 -0.181) 1.032 13.087 ( -0.411 0.711 0.148) 0.835 16.546 ( -0.668 1.157 0.291) 1.368 16.593 ( 0.146 -0.254 0.682) 0.742 16.624 ( -0.078 0.135 -0.068) 0.170 16.659 ( -1.016 1.760 -0.451) 2.082 16.753 ( 1.326 -2.297 0.776) 2.764 16.855 ( 0.981 -1.700 -2.138) 2.902 16.997 ( -2.528 4.379 1.810) 5.371 17.004 ( -3.873 6.709 -0.838) 7.792 17.437 ( 1.466 -2.539 0.055) 2.933 17.612 ( 2.233 -3.868 -0.069) 4.466 ======================= Grid point 21 (10/43) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 3.866 6.696 0.598) 7.755 0.623 ( 2.356 4.081 -0.413) 4.730 0.872 ( 1.037 1.796 -0.180) 2.082 0.880 ( 0.983 1.703 0.145) 1.972 1.050 ( 0.063 0.108 0.127) 0.179 1.059 ( -0.324 -0.562 -0.139) 0.664 1.826 ( 9.623 16.668 2.929) 19.468 1.856 ( 6.924 11.993 -3.314) 14.239 2.268 ( 10.140 17.563 -1.293) 20.321 2.419 ( 9.354 16.201 1.522) 18.769 2.881 ( 0.206 0.357 0.955) 1.040 2.940 ( 1.689 2.925 -0.535) 3.420 3.114 ( -4.334 -7.506 -1.129) 8.741 3.126 ( -0.332 -0.575 0.823) 1.057 3.757 ( -3.824 -6.624 0.111) 7.649 3.792 ( -3.133 -5.427 -0.215) 6.270 4.199 ( 2.198 3.807 -0.672) 4.447 4.204 ( 2.967 5.140 0.606) 5.966 4.301 ( 5.094 8.823 0.518) 10.201 4.304 ( 6.890 11.934 -0.401) 13.786 4.501 ( -5.582 -9.669 -0.621) 11.182 4.539 ( -5.575 -9.656 0.702) 11.172 4.971 ( -1.029 -1.782 -0.067) 2.058 5.021 ( -1.144 -1.981 0.025) 2.288 5.214 ( -2.650 -4.591 -0.922) 5.381 5.254 ( -2.718 -4.707 1.080) 5.542 5.595 ( 0.414 0.717 -1.035) 1.325 5.599 ( -0.259 -0.449 1.553) 1.637 5.712 ( -1.607 -2.783 -0.612) 3.271 5.753 ( -1.656 -2.869 -0.036) 3.313 6.460 ( -0.052 -0.090 -0.163) 0.193 6.498 ( 0.818 1.417 0.144) 1.643 6.620 ( 0.791 1.369 -0.043) 1.582 6.637 ( 1.044 1.808 0.020) 2.088 7.354 ( 0.646 1.119 0.909) 1.580 7.380 ( 0.595 1.030 -0.996) 1.551 7.659 ( 3.194 5.531 1.451) 6.550 7.678 ( 2.453 4.248 -1.692) 5.189 7.945 ( 2.977 5.157 -1.099) 6.055 8.012 ( 3.107 5.381 1.167) 6.323 8.606 ( 2.233 3.867 0.176) 4.469 8.627 ( 2.119 3.670 -0.189) 4.242 8.712 ( -0.953 -1.651 0.430) 1.955 8.857 ( -3.202 -5.546 -0.284) 6.410 9.506 ( -8.989 -15.569 0.808) 17.996 9.546 ( -9.918 -17.178 -0.844) 19.854 10.922 ( -0.481 -0.834 -0.561) 1.114 10.955 ( -1.040 -1.801 0.615) 2.169 13.065 ( 0.875 1.516 -0.238) 1.767 13.076 ( 0.874 1.514 0.194) 1.759 16.563 ( 0.361 0.625 -0.172) 0.742 16.603 ( 0.008 0.014 1.392) 1.392 16.605 ( 0.367 0.636 0.397) 0.834 16.662 ( 0.775 1.343 0.244) 1.570 16.726 ( 1.008 1.746 -1.594) 2.570 16.768 ( 0.734 1.272 -0.710) 1.631 16.989 ( 3.740 6.477 0.581) 7.502 17.029 ( 4.003 6.933 0.185) 8.008 17.329 ( 1.734 3.003 -0.488) 3.502 17.562 ( -1.199 -2.076 0.239) 2.409 ======================= Grid point 22 (11/43) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 1.011 4.041 0.168) 4.169 0.705 ( 1.185 3.285 -0.176) 3.497 0.904 ( -0.084 2.191 -0.168) 2.199 0.911 ( -0.131 2.149 0.159) 2.159 1.044 ( 0.218 -1.279 -0.015) 1.297 1.046 ( 0.327 -1.463 0.024) 1.499 2.058 ( 0.546 10.768 -3.189) 11.244 2.136 ( 5.184 11.903 3.183) 13.367 2.493 ( -2.356 14.456 1.626) 14.737 2.585 ( -4.166 9.521 -1.632) 10.520 2.767 ( -6.645 -2.465 2.403) 7.484 2.846 ( -2.569 -6.471 -2.411) 7.368 3.204 ( 8.679 2.017 -0.230) 8.913 3.251 ( 5.761 4.055 0.030) 7.045 3.620 ( 1.243 -10.841 -0.309) 10.917 3.664 ( -0.148 -10.578 0.321) 10.584 4.184 ( -1.141 -0.179 0.166) 1.167 4.227 ( 0.896 0.691 -0.089) 1.135 4.321 ( -2.378 -6.532 -0.609) 6.978 4.348 ( -2.694 -6.447 0.906) 7.046 4.576 ( 4.501 10.836 -0.215) 11.736 4.605 ( 5.372 10.814 0.058) 12.075 4.921 ( -2.580 -2.154 0.073) 3.362 4.962 ( -2.774 -2.258 -0.133) 3.579 5.125 ( -0.261 -5.375 -0.637) 5.419 5.167 ( 0.361 -4.984 0.845) 5.068 5.597 ( 2.214 -3.887 1.209) 4.634 5.611 ( 2.436 -3.533 -1.066) 4.421 5.658 ( -0.485 -1.834 -0.134) 1.901 5.695 ( -1.124 -2.128 -0.099) 2.409 6.461 ( 0.130 -0.072 -0.230) 0.274 6.526 ( 0.233 1.295 0.157) 1.325 6.652 ( -0.430 3.109 0.262) 3.150 6.672 ( -0.347 2.642 -0.181) 2.671 7.368 ( -1.551 3.457 0.786) 3.870 7.382 ( -1.813 2.576 -0.757) 3.239 7.777 ( 1.343 5.230 -0.951) 5.483 7.781 ( 1.600 5.502 0.477) 5.750 8.023 ( 2.182 0.550 -1.722) 2.833 8.068 ( -0.014 0.276 2.052) 2.070 8.666 ( -2.032 1.890 -0.099) 2.777 8.705 ( 1.744 4.024 -0.166) 4.389 8.727 ( 3.168 1.508 -0.079) 3.509 8.766 ( -0.635 -1.237 0.353) 1.434 9.216 ( -5.522 -10.835 0.271) 12.164 9.247 ( -3.723 -12.033 -0.318) 12.600 10.913 ( 0.274 -0.490 -0.350) 0.661 10.924 ( -0.487 -1.220 0.365) 1.363 13.091 ( 0.123 1.300 -0.217) 1.324 13.100 ( 0.170 0.983 0.159) 1.010 16.573 ( -0.299 1.282 0.501) 1.409 16.594 ( -0.580 0.126 1.072) 1.225 16.619 ( 0.645 -0.477 0.412) 0.901 16.694 ( 0.537 1.933 -0.346) 2.036 16.731 ( -1.194 0.706 -0.754) 1.579 16.801 ( 2.409 -1.835 -1.315) 3.302 17.097 ( -0.533 7.105 0.880) 7.180 17.145 ( -1.111 8.669 -0.278) 8.744 17.361 ( 2.328 -3.116 -0.015) 3.889 17.513 ( 1.331 -6.058 -0.076) 6.203 ======================= Grid point 31 (12/43) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -0.088 -0.152 -0.028) 0.178 0.741 ( 0.088 0.152 -0.028) 0.178 0.933 ( -0.000 -0.000 -0.158) 0.158 0.939 ( -0.000 -0.000 0.164) 0.164 1.025 ( -0.029 -0.050 0.003) 0.057 1.025 ( 0.029 0.050 0.003) 0.057 2.215 ( 0.000 0.000 -4.029) 4.029 2.326 ( -0.000 -0.000 4.462) 4.462 2.508 ( -0.129 -0.224 0.437) 0.508 2.508 ( 0.129 0.224 0.437) 0.508 2.899 ( -0.209 -0.362 -0.554) 0.694 2.899 ( 0.209 0.362 -0.554) 0.694 3.266 ( -0.000 -0.000 -1.414) 1.414 3.396 ( -0.000 -0.000 0.979) 0.979 3.436 ( -0.405 -0.702 -0.001) 0.811 3.436 ( 0.405 0.702 -0.001) 0.811 4.206 ( -1.579 -2.735 -0.416) 3.185 4.206 ( 1.579 2.735 -0.416) 3.185 4.250 ( -1.136 -1.968 0.618) 2.355 4.250 ( 1.136 1.968 0.618) 2.355 4.730 ( -0.749 -1.297 -0.130) 1.503 4.730 ( 0.749 1.297 -0.130) 1.503 4.898 ( -0.000 -0.000 -0.659) 0.659 4.926 ( 0.000 0.000 0.638) 0.638 5.072 ( -0.943 -1.633 0.135) 1.891 5.072 ( 0.943 1.633 0.135) 1.891 5.548 ( -0.000 -0.000 1.360) 1.360 5.550 ( -0.000 -0.000 -1.249) 1.249 5.666 ( -0.494 -0.856 -0.090) 0.992 5.666 ( 0.494 0.856 -0.090) 0.992 6.461 ( -0.000 -0.000 -0.241) 0.241 6.541 ( -0.000 -0.000 0.136) 0.136 6.696 ( -0.302 -0.524 0.065) 0.608 6.696 ( 0.302 0.524 0.065) 0.608 7.405 ( -0.143 -0.248 0.064) 0.293 7.405 ( 0.143 0.248 0.064) 0.293 7.883 ( -0.276 -0.479 -0.213) 0.592 7.883 ( 0.276 0.479 -0.213) 0.592 7.988 ( 0.000 0.000 -2.869) 2.869 8.026 ( -0.000 -0.000 2.849) 2.849 8.703 ( -0.699 -1.211 0.097) 1.401 8.703 ( 0.699 1.211 0.097) 1.401 8.793 ( -0.000 -0.000 1.370) 1.370 8.808 ( -0.000 -0.000 -1.377) 1.377 9.074 ( -0.282 -0.488 -0.018) 0.564 9.074 ( 0.282 0.488 -0.018) 0.564 10.909 ( -0.089 -0.155 0.003) 0.179 10.909 ( 0.089 0.155 0.003) 0.179 13.109 ( -0.117 -0.202 -0.035) 0.236 13.109 ( 0.117 0.202 -0.035) 0.236 16.595 ( -0.147 -0.254 1.224) 1.258 16.595 ( 0.147 0.254 1.224) 1.258 16.604 ( -0.000 -0.000 0.118) 0.118 16.738 ( -0.494 -0.856 -1.261) 1.602 16.738 ( 0.494 0.856 -1.261) 1.602 16.761 ( -0.000 -0.000 -0.304) 0.304 17.213 ( -0.000 -0.000 0.593) 0.593 17.288 ( -0.043 -0.074 0.081) 0.118 17.288 ( 0.043 0.074 0.081) 0.118 17.398 ( 0.000 0.000 -0.399) 0.399 ======================= Grid point 91 (13/43) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.246 ( -0.000 0.000 12.003) 12.003 0.246 ( 0.000 -0.000 12.003) 12.003 0.393 ( -0.000 0.000 17.934) 17.934 0.562 ( 0.000 0.000 -3.947) 3.947 0.562 ( 0.000 -0.000 -3.947) 3.947 0.693 ( 0.000 0.000 -1.456) 1.456 0.852 ( -0.000 0.000 3.642) 3.642 1.093 ( 0.000 -0.000 0.985) 0.985 1.093 ( 0.000 0.000 0.985) 0.985 1.161 ( 0.000 -0.000 -1.858) 1.858 1.161 ( 0.000 0.000 -1.858) 1.858 1.183 ( 0.000 0.000 -7.957) 7.957 3.354 ( 0.000 -0.000 0.508) 0.508 3.354 ( 0.000 0.000 0.508) 0.508 3.375 ( 0.000 -0.000 -0.370) 0.370 3.375 ( 0.000 -0.000 -0.370) 0.370 3.683 ( -0.000 0.000 0.853) 0.853 3.726 ( 0.000 0.000 -0.893) 0.893 5.030 ( 0.000 -0.000 0.847) 0.847 5.030 ( -0.000 -0.000 0.847) 0.847 5.071 ( 0.000 -0.000 -0.831) 0.831 5.071 ( -0.000 -0.000 -0.831) 0.831 5.112 ( -0.000 0.000 0.236) 0.236 5.124 ( 0.000 0.000 -0.262) 0.262 5.367 ( 0.000 -0.000 0.658) 0.658 5.367 ( 0.000 0.000 0.658) 0.658 5.400 ( 0.000 0.000 -0.689) 0.689 5.400 ( 0.000 0.000 -0.689) 0.689 5.736 ( -0.000 0.000 0.802) 0.802 5.773 ( 0.000 0.000 -0.744) 0.744 6.588 ( 0.000 0.000 0.259) 0.259 6.588 ( 0.000 -0.000 0.259) 0.259 6.601 ( 0.000 0.000 -0.278) 0.278 6.601 ( 0.000 -0.000 -0.278) 0.278 7.303 ( -0.000 0.000 1.359) 1.359 7.368 ( 0.000 0.000 -1.310) 1.310 7.479 ( 0.000 0.000 0.713) 0.713 7.479 ( 0.000 0.000 0.713) 0.713 7.514 ( 0.000 -0.000 -0.725) 0.725 7.514 ( 0.000 0.000 -0.725) 0.725 8.428 ( 0.000 -0.000 0.783) 0.783 8.428 ( 0.000 0.000 0.783) 0.783 8.465 ( 0.000 0.000 -0.746) 0.746 8.465 ( 0.000 -0.000 -0.746) 0.746 10.692 ( -0.000 0.000 0.033) 0.033 10.695 ( 0.000 0.000 -0.070) 0.070 11.060 ( 0.000 0.000 0.510) 0.510 11.084 ( 0.000 0.000 -0.470) 0.470 13.070 ( -0.000 0.000 0.287) 0.287 13.084 ( 0.000 0.000 -0.289) 0.289 16.479 ( 0.000 0.000 0.258) 0.258 16.479 ( -0.000 -0.000 0.258) 0.258 16.491 ( -0.000 -0.000 -0.259) 0.259 16.491 ( 0.000 0.000 -0.259) 0.259 16.620 ( 0.000 0.000 0.350) 0.350 16.632 ( 0.000 0.000 0.111) 0.111 16.632 ( 0.000 0.000 0.111) 0.111 16.637 ( 0.000 -0.000 -0.349) 0.349 16.637 ( 0.000 0.000 -0.111) 0.111 16.637 ( 0.000 -0.000 -0.111) 0.111 ======================= Grid point 92 (14/43) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 0.510 2.373 10.965) 11.231 0.539 ( 14.442 -1.854 3.001) 14.867 0.655 ( -0.635 -1.128 -2.238) 2.585 0.692 ( 4.212 7.671 -2.171) 9.017 0.878 ( 11.024 8.630 0.554) 14.011 0.897 ( 10.519 7.716 -0.114) 13.046 0.934 ( 10.591 4.320 4.554) 12.311 1.136 ( 7.177 -1.318 -1.343) 7.419 1.223 ( 8.621 3.711 -2.853) 9.810 1.336 ( 10.994 11.165 -4.561) 16.319 1.454 ( 27.755 23.118 2.302) 36.195 1.560 ( 34.514 14.354 -1.244) 37.401 3.415 ( 3.811 2.204 0.366) 4.417 3.442 ( 5.419 2.513 -0.551) 5.998 3.452 ( 4.058 0.728 1.621) 4.430 3.478 ( 6.453 5.384 0.121) 8.405 3.655 ( 2.166 1.610 0.421) 2.731 3.682 ( -1.885 -1.305 -0.694) 2.395 4.828 ( -12.481 -6.584 0.366) 14.116 4.852 ( -10.787 -6.852 -0.733) 12.800 5.011 ( -3.534 -0.565 0.442) 3.606 5.027 ( -3.479 -4.260 -0.202) 5.503 5.175 ( 0.502 1.290 0.479) 1.465 5.210 ( 2.297 -0.377 -0.976) 2.523 5.312 ( -3.771 -1.386 0.618) 4.065 5.341 ( -3.690 -2.499 -0.519) 4.486 5.481 ( 7.636 2.035 2.306) 8.232 5.629 ( 3.751 5.883 -4.644) 8.381 5.717 ( -0.861 -1.078 0.284) 1.408 5.733 ( -1.755 -1.500 -0.340) 2.333 6.571 ( -1.002 -0.774 0.194) 1.281 6.576 ( -1.087 -0.879 0.281) 1.426 6.598 ( -1.318 1.593 -0.042) 2.068 6.630 ( 0.018 -2.409 -1.605) 2.895 7.305 ( -0.075 -0.170 0.951) 0.969 7.350 ( -1.483 -0.488 -0.896) 1.800 7.524 ( 2.290 0.006 -0.316) 2.312 7.535 ( 3.185 2.572 -1.027) 4.221 7.562 ( 6.620 0.813 0.676) 6.704 7.580 ( 3.260 4.418 0.109) 5.491 8.450 ( 1.103 2.250 0.606) 2.578 8.479 ( 1.962 -0.398 -0.652) 2.106 8.575 ( 6.510 5.104 2.085) 8.531 8.881 ( 11.832 6.163 -17.010) 21.617 10.454 ( -13.297 -7.102 5.579) 16.074 10.549 ( -11.152 -6.693 -0.623) 13.021 11.038 ( -1.139 -0.557 -0.405) 1.331 11.046 ( -2.585 -1.553 -0.407) 3.043 13.026 ( -1.318 -0.556 1.111) 1.811 13.045 ( -1.328 -0.837 -0.076) 1.572 16.489 ( 1.644 -0.373 0.543) 1.771 16.521 ( 2.909 1.581 0.799) 3.406 16.526 ( 2.574 1.153 -0.893) 2.958 16.551 ( 2.160 4.017 -0.041) 4.561 16.624 ( 1.098 -0.260 -0.114) 1.134 16.630 ( 0.002 0.269 -0.584) 0.643 16.667 ( 2.827 1.119 0.448) 3.073 16.679 ( 2.782 2.061 -0.125) 3.464 16.822 ( 13.321 6.303 3.805) 15.220 17.239 ( 17.139 11.066 -20.310) 28.787 ======================= Grid point 93 (15/43) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 2.464 3.047 4.673) 6.099 0.553 ( -1.687 -1.699 -2.620) 3.549 0.751 ( 4.645 1.404 0.922) 4.939 0.794 ( 1.999 1.746 -0.817) 2.777 1.010 ( 2.813 1.837 0.545) 3.404 1.041 ( 2.352 1.117 -0.762) 2.713 1.185 ( 12.580 8.792 2.350) 15.527 1.334 ( 12.000 4.381 -3.340) 13.205 1.564 ( 17.980 6.632 2.052) 19.274 1.715 ( 13.273 11.882 -3.442) 18.143 2.338 ( 34.234 21.972 2.173) 40.736 2.418 ( 34.143 18.081 -1.028) 38.649 3.366 ( -5.694 -3.148 1.828) 6.757 3.455 ( -6.141 -3.930 -1.937) 7.543 3.617 ( 10.303 4.789 0.662) 11.380 3.638 ( 9.019 6.600 -0.190) 11.178 3.798 ( 9.109 4.923 0.588) 10.371 3.824 ( 8.731 5.375 -0.468) 10.263 4.507 ( -13.294 -7.925 0.880) 15.502 4.549 ( -13.213 -7.397 -0.846) 15.166 4.806 ( -11.584 -7.901 0.892) 14.050 4.847 ( -11.168 -5.315 -0.782) 12.393 5.158 ( -2.945 0.167 0.444) 2.983 5.196 ( 0.254 -4.845 -1.386) 5.045 5.265 ( -3.512 3.565 0.876) 5.081 5.281 ( 0.513 -2.145 -0.065) 2.206 5.600 ( 3.608 0.687 2.216) 4.290 5.693 ( -0.576 4.102 -0.883) 4.235 5.713 ( 2.869 -2.290 -0.606) 3.721 5.730 ( 1.066 1.179 -0.546) 1.681 6.540 ( -0.070 -2.722 0.025) 2.723 6.544 ( -2.770 1.910 -0.133) 3.367 6.577 ( -2.034 -0.366 -0.027) 2.067 6.578 ( -1.359 -2.586 -0.017) 2.921 7.279 ( -1.954 -0.962 0.578) 2.253 7.311 ( -1.839 -1.268 -0.741) 2.353 7.601 ( 4.203 3.041 0.623) 5.225 7.640 ( 5.583 2.133 -1.022) 6.063 7.695 ( 4.512 3.605 0.759) 5.825 7.715 ( 6.475 2.714 -0.065) 7.021 8.513 ( 2.949 2.560 0.434) 3.929 8.533 ( 3.677 1.207 -0.449) 3.896 8.715 ( 2.849 2.637 3.587) 5.285 8.962 ( -1.616 -1.595 -7.190) 7.540 10.105 ( -16.230 -8.587 2.739) 18.565 10.188 ( -17.228 -10.568 -1.023) 20.236 10.983 ( -2.127 -1.523 0.159) 2.621 11.008 ( -1.580 -0.525 -0.980) 1.932 13.022 ( 0.515 0.320 0.216) 0.643 13.030 ( 0.263 0.156 -0.155) 0.342 16.518 ( 1.410 0.092 1.062) 1.768 16.588 ( 0.859 1.513 -1.002) 2.008 16.589 ( 2.140 0.827 -0.089) 2.296 16.623 ( 3.070 3.066 1.274) 4.522 16.629 ( 0.457 -0.113 -0.601) 0.763 16.695 ( 5.027 1.743 -1.559) 5.544 16.750 ( 3.573 2.919 0.740) 4.673 16.768 ( 4.074 2.209 -0.262) 4.641 17.135 ( 12.149 5.961 5.875) 14.753 17.479 ( 5.297 3.833 -8.909) 11.051 ======================= Grid point 94 (16/43) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 5.639 4.024 1.209) 7.033 0.561 ( 2.878 1.169 -1.271) 3.357 0.813 ( 1.670 0.856 0.348) 1.909 0.830 ( 0.952 0.589 -0.332) 1.168 1.060 ( 1.329 0.878 0.282) 1.617 1.074 ( 0.854 0.369 -0.325) 0.985 1.569 ( 16.713 10.674 1.144) 19.863 1.636 ( 13.685 6.146 -1.282) 15.056 1.880 ( 9.658 4.063 0.947) 10.521 1.966 ( 3.963 4.338 -2.164) 6.261 3.005 ( 18.389 9.257 0.920) 20.608 3.047 ( 16.013 10.567 -0.836) 19.204 3.205 ( -7.898 -3.302 1.483) 8.688 3.264 ( -8.371 -5.916 -0.979) 10.297 3.868 ( 7.488 5.149 0.752) 9.119 3.901 ( 10.160 4.868 -0.643) 11.285 3.993 ( 6.483 3.976 0.539) 7.624 4.016 ( 6.967 4.001 -0.378) 8.043 4.263 ( -2.679 -2.771 0.634) 3.907 4.295 ( -4.735 -1.609 -0.674) 5.046 4.533 ( -8.575 -5.474 1.095) 10.233 4.587 ( -9.322 -4.716 -1.135) 10.508 5.071 ( -4.930 -2.952 0.833) 5.806 5.120 ( -4.230 -3.306 -1.249) 5.512 5.247 ( -1.320 1.545 0.821) 2.192 5.276 ( 0.203 -1.201 -0.425) 1.290 5.640 ( 0.695 -0.005 1.687) 1.825 5.713 ( -0.870 0.284 -1.367) 1.645 5.764 ( 3.231 1.743 0.389) 3.692 5.782 ( 2.882 1.224 -0.366) 3.153 6.520 ( -1.822 1.989 -0.138) 2.701 6.524 ( 0.712 -1.535 -0.233) 1.708 6.535 ( 0.838 -3.359 0.339) 3.478 6.543 ( -2.348 1.369 -0.063) 2.719 7.230 ( -2.157 -0.587 0.546) 2.302 7.260 ( -1.708 -1.769 -0.696) 2.556 7.724 ( 4.619 4.106 0.913) 6.247 7.770 ( 7.145 -0.727 -1.105) 7.266 7.804 ( 2.376 5.301 0.869) 5.874 7.836 ( 4.049 1.711 -0.516) 4.425 8.609 ( 4.365 2.839 0.554) 5.236 8.634 ( 4.964 2.236 -0.546) 5.471 8.725 ( -2.280 -0.426 2.607) 3.489 8.862 ( -5.195 -3.481 -3.149) 7.002 9.703 ( -16.646 -8.934 1.207) 18.931 9.750 ( -17.080 -10.530 -0.742) 20.079 10.944 ( -0.756 -0.901 0.413) 1.246 10.972 ( -1.633 -0.428 -0.771) 1.856 13.042 ( 1.100 0.456 0.164) 1.202 13.051 ( 1.066 0.776 -0.174) 1.330 16.537 ( 0.501 0.144 1.111) 1.227 16.597 ( -0.283 0.628 -0.226) 0.725 16.617 ( 0.282 0.412 -0.765) 0.914 16.631 ( 0.394 -0.570 -0.512) 0.861 16.727 ( 3.115 3.740 1.222) 5.018 16.798 ( 5.378 -1.382 -1.668) 5.797 16.853 ( 2.400 5.590 0.439) 6.099 16.858 ( 3.913 0.651 0.048) 3.968 17.364 ( 7.262 3.795 4.332) 9.269 17.577 ( 2.692 1.850 -4.496) 5.557 ======================= Grid point 95 (17/43) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 2.645 1.687 0.623) 3.199 0.641 ( 2.659 1.400 -0.443) 3.038 0.843 ( 0.831 0.427 0.074) 0.937 0.847 ( 0.399 0.290 -0.104) 0.504 1.080 ( 0.399 0.191 0.125) 0.459 1.085 ( 0.146 0.132 -0.087) 0.215 1.836 ( 4.453 0.249 2.107) 4.933 1.948 ( 5.718 6.002 -2.447) 8.643 1.997 ( 3.480 2.362 1.219) 4.379 2.072 ( 6.510 3.153 -1.791) 7.452 2.973 ( -8.268 -4.706 1.002) 9.566 3.038 ( -6.469 -3.920 -1.737) 7.761 3.251 ( 3.576 1.597 1.071) 4.060 3.274 ( 2.239 1.622 0.130) 2.768 3.920 ( -0.134 0.545 0.466) 0.729 3.949 ( -1.493 -1.966 -0.707) 2.568 4.105 ( 1.926 2.768 1.229) 3.589 4.161 ( 4.704 1.670 -1.138) 5.120 4.394 ( 0.510 -1.291 0.440) 1.456 4.417 ( 6.159 3.942 0.899) 7.368 4.432 ( -1.189 1.250 -0.879) 1.936 4.455 ( 7.071 3.437 -0.358) 7.870 4.939 ( -4.405 -2.736 0.757) 5.240 4.978 ( -6.159 -3.623 -0.843) 7.195 5.248 ( -0.004 0.734 0.332) 0.806 5.262 ( -0.438 -0.773 -0.258) 0.925 5.641 ( -0.024 -0.091 1.162) 1.166 5.690 ( -0.941 -0.429 -0.827) 1.324 5.823 ( 0.961 1.364 0.286) 1.693 5.838 ( 1.786 0.133 -0.330) 1.821 6.521 ( 0.492 -0.023 0.114) 0.506 6.525 ( 0.696 -1.360 -0.001) 1.528 6.529 ( -1.657 2.704 -0.049) 3.171 6.532 ( 0.844 -1.091 -0.091) 1.382 7.197 ( -1.238 0.452 0.435) 1.388 7.222 ( -0.359 -1.520 -0.589) 1.669 7.829 ( 1.051 4.462 0.164) 4.587 7.850 ( 4.966 -5.242 -0.688) 7.253 7.892 ( -0.357 6.236 0.434) 6.261 7.901 ( 2.493 -0.619 0.138) 2.572 8.659 ( -1.746 -1.549 1.537) 2.795 8.714 ( 2.438 2.304 0.118) 3.356 8.746 ( 2.506 0.338 -0.594) 2.597 8.748 ( -1.532 -0.205 -1.054) 1.871 9.372 ( -9.019 -4.947 0.927) 10.328 9.415 ( -8.341 -5.074 -0.836) 9.799 10.933 ( 0.111 -0.132 0.163) 0.237 10.944 ( -0.927 -0.329 -0.280) 1.023 13.063 ( 0.613 0.123 0.214) 0.661 13.073 ( 0.467 0.475 -0.214) 0.699 16.542 ( -0.028 0.179 0.974) 0.990 16.597 ( -0.424 0.640 -0.477) 0.903 16.622 ( 0.195 -0.004 -0.326) 0.380 16.627 ( 0.050 -0.693 -0.566) 0.896 16.797 ( 0.369 2.982 1.224) 3.244 16.856 ( 3.279 -2.792 -1.124) 4.451 16.913 ( 2.289 -1.165 0.411) 2.601 16.932 ( -0.008 4.221 -0.327) 4.233 17.479 ( 2.374 1.365 3.011) 4.070 17.622 ( 0.907 0.505 -2.873) 3.055 ======================= Grid point 101 (18/43) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 0.739 1.279 5.891) 6.074 0.563 ( -1.159 -2.007 -3.106) 3.875 0.732 ( 4.509 7.810 -0.034) 9.018 0.809 ( 1.520 2.633 0.011) 3.040 0.985 ( 2.099 3.636 0.541) 4.233 1.014 ( 1.764 3.056 -0.930) 3.649 1.163 ( 8.835 15.303 5.069) 18.383 1.236 ( 6.513 11.281 -3.434) 13.471 1.428 ( 8.695 15.061 -4.102) 17.868 1.650 ( 11.106 19.236 0.363) 22.215 2.117 ( 19.645 34.026 3.722) 39.466 2.137 ( 19.481 33.742 -2.952) 39.074 3.394 ( -2.824 -4.892 1.876) 5.952 3.473 ( -2.304 -3.991 -1.657) 4.897 3.551 ( 5.261 9.113 0.212) 10.525 3.609 ( 4.673 8.094 0.061) 9.347 3.736 ( 4.686 8.117 0.323) 9.378 3.765 ( 4.747 8.221 -0.173) 9.495 4.576 ( -8.479 -14.686 0.845) 16.979 4.618 ( -7.436 -12.880 -0.848) 14.896 4.992 ( -6.744 -11.680 -0.296) 13.491 5.018 ( -1.077 -1.866 -0.528) 2.218 5.051 ( -5.402 -9.357 -0.081) 10.805 5.064 ( -0.003 -0.005 0.994) 0.994 5.305 ( -0.324 -0.561 0.515) 0.828 5.354 ( 0.190 0.329 -0.427) 0.572 5.543 ( 1.499 2.596 0.760) 3.093 5.657 ( -0.777 -1.346 0.330) 1.589 5.710 ( 0.415 0.718 -0.013) 0.830 5.752 ( 1.327 2.299 -1.348) 2.977 6.520 ( -1.730 -2.997 0.242) 3.469 6.521 ( -1.511 -2.617 0.028) 3.022 6.613 ( -0.395 -0.684 -1.342) 1.557 6.628 ( 0.179 0.310 0.806) 0.882 7.311 ( 0.378 0.654 0.204) 0.783 7.347 ( -0.018 -0.032 -0.146) 0.150 7.537 ( 1.152 1.996 0.785) 2.434 7.559 ( 0.608 1.053 -0.959) 1.549 7.683 ( 4.797 8.309 -0.819) 9.629 7.700 ( 3.565 6.175 1.073) 7.210 8.494 ( 1.106 1.916 -0.943) 2.405 8.496 ( 1.347 2.332 0.913) 2.844 8.704 ( 3.155 5.464 3.891) 7.413 8.967 ( 0.237 0.411 -9.435) 9.447 10.214 ( -8.574 -14.851 3.628) 17.528 10.292 ( -9.637 -16.692 -1.281) 19.316 10.996 ( -1.594 -2.761 -0.100) 3.190 11.020 ( -0.669 -1.159 -0.818) 1.569 13.021 ( 0.119 0.206 0.340) 0.415 13.030 ( -0.062 -0.107 -0.180) 0.218 16.509 ( 0.973 1.686 0.424) 1.992 16.571 ( 1.560 2.702 0.531) 3.165 16.574 ( 1.928 3.340 1.009) 3.986 16.614 ( 0.190 0.329 -0.996) 1.066 16.627 ( 0.214 0.371 0.022) 0.429 16.645 ( 1.647 2.852 -1.932) 3.818 16.737 ( 3.023 5.236 0.496) 6.067 16.764 ( 3.048 5.278 0.107) 6.096 17.036 ( 6.973 12.078 5.442) 14.970 17.442 ( 3.831 6.635 -10.666) 13.132 ======================= Grid point 102 (19/43) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 3.287 5.402 2.162) 6.682 0.542 ( 0.878 1.170 -2.239) 2.675 0.821 ( 0.578 3.139 0.113) 3.193 0.842 ( 0.042 2.133 -0.114) 2.137 1.042 ( 1.437 1.127 0.473) 1.886 1.056 ( 1.155 0.372 -0.554) 1.334 1.495 ( 9.155 17.776 0.421) 20.000 1.534 ( 10.077 13.064 -1.096) 16.535 1.823 ( 10.744 18.131 -0.352) 21.078 2.029 ( 4.932 18.918 -0.762) 19.565 2.737 ( 19.083 13.549 1.329) 23.442 2.783 ( 21.838 13.094 -0.510) 25.467 3.259 ( -4.657 -6.633 1.519) 8.245 3.308 ( -6.088 -9.707 -1.599) 11.569 3.780 ( 6.611 7.546 -0.342) 10.038 3.819 ( 4.733 5.843 0.710) 7.553 3.934 ( 8.340 10.472 -0.295) 13.391 3.954 ( 7.493 8.523 0.346) 11.354 4.299 ( -6.085 -8.211 0.314) 10.225 4.369 ( -6.606 -7.359 -0.358) 9.896 4.678 ( -12.698 -6.883 0.253) 14.446 4.744 ( -12.966 -6.936 -0.274) 14.707 5.038 ( 3.092 -5.224 -0.148) 6.072 5.083 ( 1.730 -4.964 0.269) 5.264 5.272 ( -1.959 -1.198 -0.257) 2.311 5.321 ( -3.626 0.006 0.217) 3.632 5.586 ( 3.006 -1.240 0.270) 3.263 5.655 ( 2.594 -2.394 0.562) 3.575 5.734 ( 0.899 0.529 0.131) 1.051 5.777 ( -0.207 0.643 -0.722) 0.989 6.478 ( 0.211 -1.980 0.008) 1.991 6.492 ( 0.555 -1.660 0.007) 1.750 6.590 ( -1.818 1.315 -0.412) 2.281 6.613 ( -1.874 1.080 0.278) 2.181 7.306 ( -3.188 2.997 -0.196) 4.380 7.330 ( -3.272 2.726 0.154) 4.261 7.615 ( 5.610 -0.735 -1.129) 5.769 7.624 ( 6.108 0.337 1.322) 6.258 7.826 ( 3.108 6.044 0.746) 6.837 7.853 ( 3.467 8.750 -0.769) 9.443 8.555 ( 3.198 1.990 0.110) 3.768 8.565 ( 3.927 1.711 -0.101) 4.285 8.761 ( -0.848 0.881 3.322) 3.540 8.913 ( -3.660 -3.179 -4.471) 6.595 9.856 ( -12.966 -14.491 1.966) 19.544 9.892 ( -13.758 -16.632 -1.237) 21.620 10.946 ( -1.042 -1.757 0.150) 2.048 10.990 ( -1.181 -1.167 -0.643) 1.781 13.035 ( 0.673 1.011 0.073) 1.216 13.045 ( 0.816 1.265 -0.087) 1.508 16.540 ( 0.349 1.651 0.851) 1.890 16.604 ( 0.165 0.672 0.954) 1.179 16.625 ( 0.034 -0.103 -0.584) 0.594 16.628 ( 0.050 2.242 -0.868) 2.405 16.667 ( 4.288 1.335 1.252) 4.662 16.712 ( 3.447 0.646 -2.498) 4.305 16.860 ( 2.704 6.824 0.418) 7.352 16.879 ( 2.217 6.979 0.061) 7.323 17.268 ( 7.361 5.769 4.655) 10.447 17.537 ( 2.630 1.269 -5.279) 6.033 ======================= Grid point 103 (20/43) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 3.159 5.076 0.636) 6.012 0.616 ( 3.120 3.868 -0.734) 5.023 0.853 ( -0.013 2.309 0.013) 2.309 0.864 ( -0.235 2.257 -0.056) 2.270 1.065 ( 0.813 -0.448 0.171) 0.943 1.071 ( 0.811 -0.743 -0.155) 1.111 1.798 ( 6.540 9.706 -1.274) 11.773 1.894 ( 10.699 14.996 1.045) 18.451 2.098 ( -0.378 17.408 0.452) 17.417 2.189 ( -6.059 17.381 -1.349) 18.457 2.995 ( -0.559 -8.864 0.825) 8.920 3.055 ( -4.900 -12.546 -1.372) 13.539 3.179 ( 6.940 2.838 0.142) 7.499 3.190 ( 9.097 1.760 0.902) 9.309 3.822 ( 1.991 -7.843 0.089) 8.092 3.851 ( 2.796 -7.082 0.099) 7.614 4.160 ( 0.914 6.131 -0.684) 6.237 4.172 ( -1.404 5.082 0.559) 5.302 4.316 ( 8.353 9.071 0.022) 12.331 4.353 ( 9.070 8.688 -0.082) 12.560 4.446 ( -5.349 -3.360 0.646) 6.349 4.496 ( -6.639 -4.839 -0.540) 8.233 4.993 ( -3.518 -3.510 0.715) 5.021 5.020 ( -2.629 -4.657 -0.690) 5.392 5.223 ( -0.220 -4.079 -0.609) 4.130 5.255 ( -1.287 -1.835 0.595) 2.319 5.626 ( 2.197 -0.711 0.683) 2.409 5.678 ( 1.952 -2.037 -0.287) 2.836 5.747 ( 2.692 -4.161 -0.383) 4.971 5.767 ( 1.088 -3.335 0.219) 3.515 6.473 ( 0.772 -1.117 0.268) 1.384 6.500 ( 0.834 0.164 -0.301) 0.902 6.587 ( -1.386 3.385 0.237) 3.666 6.602 ( -1.725 3.045 -0.262) 3.510 7.276 ( -3.739 4.078 -0.543) 5.559 7.297 ( -4.306 4.602 0.478) 6.321 7.712 ( 5.321 -1.475 -1.017) 5.614 7.741 ( 5.507 0.337 1.094) 5.625 7.936 ( 1.898 5.670 -0.058) 5.980 7.984 ( 0.798 8.318 0.020) 8.357 8.644 ( 3.313 0.954 0.354) 3.466 8.660 ( 4.060 0.755 0.169) 4.133 8.722 ( -1.067 -0.127 1.416) 1.778 8.800 ( -4.302 -2.483 -2.062) 5.378 9.476 ( -11.705 -12.169 0.808) 16.904 9.500 ( -10.679 -12.517 -0.645) 16.467 10.923 ( 0.095 -0.956 0.033) 0.961 10.956 ( -1.090 -1.110 -0.196) 1.568 13.060 ( 0.562 1.211 0.060) 1.336 13.075 ( 0.580 1.393 -0.066) 1.510 16.556 ( -0.388 1.560 1.113) 1.955 16.609 ( -0.231 0.486 0.543) 0.764 16.623 ( -0.023 -0.049 -0.263) 0.269 16.637 ( -1.011 1.425 -1.538) 2.328 16.749 ( 3.942 -0.805 2.145) 4.559 16.778 ( 3.373 -0.674 -2.535) 4.273 16.955 ( -0.704 7.522 -0.563) 7.576 16.982 ( 0.709 6.584 0.860) 6.678 17.415 ( 5.068 0.596 3.213) 6.030 17.577 ( 2.420 -2.112 -3.130) 4.485 ======================= Grid point 104 (21/43) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -1.316 2.279 0.505) 2.680 0.676 ( -0.933 1.617 -0.359) 1.901 0.867 ( -0.964 1.669 -0.083) 1.929 0.876 ( -1.122 1.944 0.026) 2.245 1.068 ( 0.666 -1.153 0.054) 1.332 1.073 ( 0.669 -1.159 -0.005) 1.338 1.902 ( -2.912 5.044 0.332) 5.833 2.074 ( -4.015 6.955 -1.085) 8.104 2.212 ( -8.803 15.247 1.672) 17.685 2.261 ( -7.904 13.691 -1.824) 15.914 2.845 ( 3.422 -5.927 1.596) 7.027 2.915 ( 3.997 -6.923 -2.005) 8.241 3.266 ( -0.146 0.253 0.289) 0.411 3.292 ( 0.190 -0.329 0.703) 0.799 3.802 ( 5.206 -9.017 -0.356) 10.418 3.837 ( 4.722 -8.178 0.170) 9.445 4.169 ( -1.077 1.865 1.227) 2.478 4.211 ( -0.830 1.438 -1.334) 2.130 4.354 ( 1.266 -2.192 0.009) 2.531 4.395 ( 1.360 -2.355 -0.005) 2.720 4.511 ( -2.283 3.953 0.428) 4.585 4.566 ( -2.301 3.986 -0.194) 4.607 4.917 ( -0.364 0.631 -0.294) 0.786 4.923 ( 0.453 -0.784 0.194) 0.926 5.197 ( 2.397 -4.152 -0.237) 4.800 5.238 ( 1.283 -2.221 0.285) 2.581 5.644 ( -0.129 0.224 0.905) 0.942 5.682 ( 0.196 -0.340 -0.755) 0.851 5.749 ( 4.280 -7.414 -0.730) 8.592 5.758 ( 3.673 -6.363 0.754) 7.385 6.476 ( 0.631 -1.093 0.461) 1.343 6.511 ( -0.093 0.161 -0.461) 0.497 6.595 ( -2.116 3.664 0.380) 4.248 6.605 ( -2.147 3.719 -0.374) 4.311 7.263 ( -2.746 4.756 -1.128) 5.606 7.280 ( -3.558 6.162 1.044) 7.192 7.755 ( 1.447 -2.506 -1.064) 3.083 7.800 ( 1.275 -2.208 0.926) 2.713 7.989 ( -2.549 4.415 -0.516) 5.124 8.040 ( -3.126 5.414 0.743) 6.296 8.635 ( 0.022 -0.038 0.960) 0.961 8.711 ( 0.676 -1.171 -0.470) 1.432 8.738 ( -0.045 0.079 -0.434) 0.444 8.771 ( -0.012 0.021 -0.142) 0.144 9.277 ( 2.184 -3.783 1.006) 4.483 9.314 ( 2.527 -4.377 -0.954) 5.144 10.923 ( 0.461 -0.798 -0.289) 0.966 10.935 ( 0.209 -0.363 0.223) 0.474 13.073 ( -0.442 0.765 0.077) 0.887 13.088 ( -0.467 0.809 -0.076) 0.937 16.561 ( -0.891 1.543 1.164) 2.129 16.609 ( -0.206 0.357 0.546) 0.684 16.623 ( -0.069 0.119 -0.229) 0.268 16.633 ( -0.800 1.386 -1.691) 2.328 16.782 ( 1.632 -2.827 2.412) 4.059 16.807 ( 1.234 -2.137 -2.586) 3.574 16.989 ( -3.897 6.750 -0.786) 7.834 17.026 ( -2.760 4.781 1.019) 5.613 17.465 ( 1.562 -2.706 2.637) 4.089 17.586 ( 2.169 -3.756 -2.527) 5.020 ======================= Grid point 112 (22/43) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 3.540 6.132 0.777) 7.123 0.608 ( 2.678 4.638 -1.066) 5.461 0.870 ( 1.048 1.815 -0.028) 2.096 0.881 ( 0.975 1.690 -0.029) 1.951 1.053 ( -0.014 -0.024 0.237) 0.239 1.055 ( -0.220 -0.380 -0.234) 0.498 1.790 ( 7.283 12.614 -3.116) 14.895 1.875 ( 9.398 16.279 2.083) 18.912 2.263 ( 11.348 19.656 0.878) 22.713 2.421 ( 8.214 14.227 -1.365) 16.485 2.910 ( 1.223 2.119 1.777) 3.024 2.927 ( 0.492 0.852 -0.904) 1.336 3.095 ( -3.582 -6.204 -0.605) 7.189 3.138 ( -1.041 -1.803 0.387) 2.118 3.766 ( -4.129 -7.151 0.758) 8.292 3.785 ( -2.853 -4.942 -0.490) 5.727 4.188 ( 1.941 3.363 -0.429) 3.907 4.214 ( 3.277 5.675 0.417) 6.566 4.296 ( 7.185 12.445 -0.359) 14.375 4.310 ( 4.662 8.076 0.356) 9.332 4.496 ( -5.158 -8.934 0.121) 10.316 4.546 ( -5.851 -10.135 -0.101) 11.703 4.979 ( -0.827 -1.433 0.779) 1.828 5.016 ( -1.297 -2.247 -0.614) 2.666 5.203 ( -2.736 -4.738 -0.199) 5.475 5.266 ( -2.722 -4.714 0.064) 5.444 5.578 ( 0.278 0.481 -0.775) 0.953 5.627 ( -0.274 -0.475 1.059) 1.193 5.709 ( -1.433 -2.482 0.417) 2.896 5.747 ( -1.658 -2.871 -0.481) 3.350 6.462 ( 0.043 0.074 0.425) 0.434 6.495 ( 0.713 1.236 -0.462) 1.500 6.622 ( 1.105 1.913 0.205) 2.219 6.635 ( 0.784 1.358 -0.253) 1.588 7.359 ( 0.680 1.178 -1.083) 1.738 7.374 ( 0.529 0.916 1.025) 1.473 7.647 ( 2.537 4.394 -1.302) 5.238 7.688 ( 3.125 5.412 1.484) 6.423 7.935 ( 2.424 4.198 0.129) 4.849 8.022 ( 3.758 6.508 -0.239) 7.519 8.612 ( 1.963 3.400 0.479) 3.956 8.620 ( 2.363 4.093 -0.444) 4.747 8.739 ( -1.478 -2.559 2.234) 3.704 8.829 ( -2.587 -4.481 -2.453) 5.727 9.527 ( -9.851 -17.063 -1.083) 19.732 9.528 ( -9.192 -15.921 1.266) 18.427 10.916 ( -0.537 -0.930 -0.022) 1.075 10.960 ( -0.924 -1.601 -0.156) 1.855 13.063 ( 0.847 1.466 -0.006) 1.693 13.077 ( 0.900 1.558 -0.004) 1.800 16.572 ( 0.708 1.227 1.176) 1.842 16.619 ( 0.332 0.575 0.451) 0.802 16.623 ( 0.025 0.044 -0.195) 0.202 16.668 ( 0.479 0.830 1.090) 1.451 16.696 ( 0.987 1.710 -0.902) 2.171 16.731 ( 0.735 1.273 -2.548) 2.941 17.008 ( 3.866 6.696 0.992) 7.795 17.028 ( 3.915 6.780 -0.324) 7.836 17.356 ( 1.457 2.524 3.195) 4.325 17.533 ( -0.853 -1.477 -3.145) 3.578 ======================= Grid point 113 (23/43) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 1.047 3.798 0.017) 3.939 0.701 ( 1.209 3.507 -0.034) 3.710 0.901 ( -0.113 2.188 -0.058) 2.191 0.912 ( -0.095 2.153 -0.016) 2.155 1.044 ( 0.199 -1.337 0.010) 1.352 1.047 ( 0.359 -1.401 0.025) 1.446 2.009 ( 1.508 10.280 -1.561) 10.506 2.174 ( 4.766 12.533 0.746) 13.429 2.534 ( -1.903 17.120 2.418) 17.394 2.545 ( -5.393 8.228 -2.306) 10.105 2.793 ( -1.978 -8.570 -2.860) 9.249 2.818 ( -7.214 -1.293 2.669) 7.800 3.211 ( 9.189 1.211 0.854) 9.308 3.248 ( 5.717 4.354 -0.370) 7.196 3.619 ( 0.579 -10.864 0.289) 10.883 3.664 ( 0.276 -10.619 -0.318) 10.627 4.192 ( -1.164 -0.751 0.666) 1.537 4.219 ( 0.908 1.303 -0.721) 1.744 4.313 ( -2.178 -6.395 -0.175) 6.758 4.359 ( -2.824 -6.507 0.165) 7.095 4.576 ( 3.777 10.998 0.218) 11.630 4.605 ( 6.159 10.692 -0.012) 12.339 4.929 ( -2.682 -2.664 0.708) 3.846 4.955 ( -3.037 -1.655 -0.644) 3.519 5.118 ( 0.154 -5.052 -0.049) 5.054 5.174 ( 0.221 -5.547 -0.169) 5.554 5.589 ( 2.706 -4.180 -1.010) 5.081 5.621 ( 1.841 -3.681 1.071) 4.253 5.663 ( -0.544 -1.292 0.584) 1.518 5.688 ( -1.001 -2.226 -0.493) 2.490 6.466 ( 0.137 0.119 0.812) 0.832 6.519 ( 0.231 1.085 -0.811) 1.374 6.659 ( -0.411 3.069 0.426) 3.126 6.666 ( -0.332 2.719 -0.442) 2.775 7.364 ( -2.071 3.390 -0.849) 4.062 7.384 ( -1.250 2.597 0.662) 2.957 7.756 ( 1.661 5.726 -0.720) 6.005 7.797 ( 0.728 5.096 0.796) 5.209 8.002 ( 2.718 -0.284 -0.453) 2.770 8.098 ( 0.062 1.270 0.839) 1.523 8.672 ( -2.282 1.760 0.655) 2.955 8.700 ( 1.918 3.509 -0.281) 4.009 8.724 ( 1.820 0.291 -0.261) 1.861 8.765 ( 0.625 0.474 -0.398) 0.880 9.222 ( -4.995 -11.218 0.157) 12.281 9.241 ( -4.184 -11.695 -0.138) 12.422 10.908 ( 0.317 -0.407 -0.170) 0.543 10.929 ( -0.525 -1.269 0.129) 1.379 13.089 ( 0.156 1.332 -0.006) 1.341 13.101 ( 0.142 0.944 0.008) 0.955 16.594 ( -0.087 1.798 1.669) 2.455 16.619 ( -0.732 0.390 1.048) 1.337 16.626 ( -0.003 0.308 -0.305) 0.434 16.673 ( -1.092 1.908 -1.476) 2.648 16.725 ( 1.588 -1.228 0.869) 2.187 16.759 ( 1.839 -1.385 -2.714) 3.559 17.123 ( -0.159 7.475 1.250) 7.580 17.138 ( -1.625 8.546 -0.339) 8.706 17.383 ( 2.561 -3.546 2.195) 4.894 17.490 ( 1.258 -5.894 -2.243) 6.430 ======================= Grid point 118 (24/43) ======================= q-point: (-0.11 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( -1.080 1.870 5.087) 5.527 0.580 ( 1.617 -2.800 -2.277) 3.954 0.782 ( -2.610 4.521 1.508) 5.434 0.783 ( -2.484 4.303 -1.452) 5.176 0.982 ( -1.912 3.312 0.439) 3.850 1.011 ( -3.045 5.274 -0.690) 6.129 1.111 ( -6.794 11.768 1.757) 13.702 1.359 ( -6.705 11.614 -0.770) 13.433 1.487 ( -10.855 18.801 -6.070) 22.542 1.542 ( -10.060 17.425 2.839) 20.320 2.034 ( -20.827 36.073 0.772) 41.661 2.202 ( -18.621 32.252 0.022) 37.242 3.395 ( 3.008 -5.210 1.754) 6.266 3.482 ( 2.850 -4.937 -1.579) 5.915 3.575 ( -5.351 9.268 1.315) 10.782 3.575 ( -5.303 9.186 -1.002) 10.654 3.745 ( -4.696 8.133 0.679) 9.416 3.757 ( -4.607 7.980 -0.534) 9.229 4.577 ( 7.904 -13.690 0.847) 15.831 4.618 ( 7.986 -13.832 -0.847) 15.994 5.009 ( 5.708 -9.887 -0.905) 11.452 5.021 ( 1.886 -3.268 -0.119) 3.775 5.031 ( 4.416 -7.649 0.447) 8.844 5.075 ( 1.461 -2.530 0.661) 2.996 5.315 ( -0.165 0.286 1.046) 1.097 5.337 ( 0.306 -0.530 -0.964) 1.142 5.587 ( -1.713 2.967 2.807) 4.429 5.606 ( 0.781 -1.352 -1.887) 2.449 5.725 ( -0.626 1.084 0.282) 1.283 5.749 ( -1.084 1.878 -1.469) 2.619 6.519 ( 1.674 -2.900 0.123) 3.351 6.523 ( 1.574 -2.726 0.166) 3.153 6.596 ( -0.166 0.288 -0.618) 0.702 6.648 ( 0.451 -0.781 0.057) 0.903 7.322 ( -0.822 1.425 0.761) 1.813 7.330 ( 0.417 -0.722 -0.710) 1.095 7.535 ( -0.304 0.527 0.403) 0.730 7.579 ( -1.301 2.254 -0.591) 2.669 7.669 ( -4.006 6.938 -0.193) 8.014 7.715 ( -4.458 7.721 0.465) 8.928 8.472 ( -1.346 2.332 -0.051) 2.693 8.517 ( -1.115 1.931 0.021) 2.230 8.683 ( -3.035 5.256 3.203) 6.862 8.980 ( -0.436 0.755 -8.813) 8.856 10.198 ( 8.846 -15.322 3.153) 17.971 10.304 ( 9.315 -16.134 -0.757) 18.645 11.000 ( 1.394 -2.415 0.114) 2.791 11.013 ( 0.910 -1.576 -1.026) 2.089 13.019 ( -0.210 0.364 0.299) 0.516 13.031 ( 0.115 -0.200 -0.136) 0.267 16.543 ( -1.286 2.228 -0.324) 2.593 16.549 ( -1.084 1.877 2.263) 3.133 16.567 ( -0.866 1.500 0.583) 1.827 16.589 ( -1.412 2.445 -1.804) 3.351 16.637 ( -1.059 1.834 -1.390) 2.534 16.648 ( -1.025 1.776 -0.029) 2.051 16.748 ( -3.082 5.338 -0.415) 6.178 16.749 ( -2.703 4.681 0.850) 5.471 17.063 ( -7.084 12.270 6.222) 15.474 17.423 ( -3.787 6.559 -11.510) 13.778 ======================= Grid point 122 (25/43) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -0.018 -0.030 0.004) 0.035 0.741 ( 0.018 0.030 0.004) 0.035 0.931 ( 0.000 0.000 -0.068) 0.068 0.941 ( -0.000 -0.000 -0.010) 0.010 1.025 ( -0.053 -0.092 0.017) 0.107 1.025 ( 0.053 0.092 0.017) 0.107 2.159 ( 0.000 0.000 -1.506) 1.506 2.384 ( -0.000 -0.000 1.293) 1.293 2.505 ( -0.983 -1.703 -0.658) 2.073 2.505 ( 0.983 1.703 -0.658) 2.073 2.899 ( -1.573 -2.725 0.569) 3.197 2.899 ( 1.573 2.724 0.569) 3.197 3.262 ( -0.000 -0.000 1.033) 1.033 3.394 ( -0.000 -0.000 -1.086) 1.086 3.436 ( -0.222 -0.384 0.023) 0.444 3.436 ( 0.222 0.384 0.023) 0.444 4.203 ( -1.430 -2.477 0.174) 2.865 4.203 ( 1.430 2.477 0.174) 2.865 4.256 ( -1.464 -2.536 -0.137) 2.932 4.256 ( 1.464 2.536 -0.137) 2.932 4.731 ( -0.710 -1.230 0.248) 1.442 4.731 ( 0.710 1.230 0.248) 1.442 4.891 ( -0.000 -0.000 -0.074) 0.074 4.933 ( 0.000 0.000 0.043) 0.043 5.070 ( -1.085 -1.879 -0.284) 2.189 5.070 ( 1.085 1.879 -0.284) 2.189 5.529 ( -0.000 -0.000 -0.899) 0.899 5.572 ( -0.000 -0.000 1.006) 1.006 5.665 ( -0.312 -0.541 0.010) 0.624 5.665 ( 0.312 0.541 0.010) 0.624 6.469 ( -0.000 -0.000 1.042) 1.042 6.532 ( -0.000 -0.000 -1.028) 1.028 6.696 ( -0.073 -0.126 -0.018) 0.146 6.696 ( 0.073 0.126 -0.018) 0.146 7.404 ( -0.246 -0.427 -0.168) 0.520 7.404 ( 0.246 0.427 -0.168) 0.520 7.884 ( -0.882 -1.527 0.318) 1.792 7.884 ( 0.882 1.527 0.318) 1.792 7.945 ( 0.000 0.000 -1.333) 1.333 8.072 ( -0.000 -0.000 1.621) 1.621 8.702 ( -0.567 -0.982 -0.152) 1.144 8.702 ( 0.567 0.982 -0.152) 1.144 8.780 ( -0.000 -0.000 -1.354) 1.354 8.817 ( -0.000 -0.000 1.082) 1.082 9.074 ( -0.312 -0.540 0.015) 0.623 9.074 ( 0.312 0.540 0.015) 0.623 10.909 ( -0.274 -0.475 -0.003) 0.548 10.909 ( 0.274 0.475 -0.003) 0.548 13.108 ( -0.179 -0.310 0.004) 0.358 13.108 ( 0.179 0.310 0.004) 0.358 16.623 ( -0.151 -0.262 0.983) 1.028 16.623 ( 0.151 0.262 0.983) 1.028 16.625 ( -0.000 -0.000 2.001) 2.001 16.709 ( -0.093 -0.161 -1.061) 1.077 16.709 ( 0.093 0.161 -1.061) 1.077 16.727 ( -0.000 -0.000 -2.840) 2.840 17.256 ( 0.000 0.000 3.450) 3.450 17.289 ( -0.175 -0.304 0.069) 0.357 17.289 ( 0.175 0.304 0.069) 0.357 17.368 ( 0.000 0.000 -2.624) 2.624 ======================= Grid point 128 (26/43) ======================= q-point: (-0.22 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( -4.128 5.221 1.314) 6.784 0.557 ( -0.621 1.514 -1.424) 2.170 0.829 ( 0.049 2.950 0.225) 2.959 0.838 ( -0.433 2.115 -0.228) 2.171 1.037 ( -1.616 1.033 0.248) 1.933 1.062 ( -0.903 0.451 -0.326) 1.061 1.440 ( -11.628 15.505 -0.210) 19.382 1.612 ( -6.607 15.205 -0.592) 16.589 1.905 ( -6.595 20.158 2.684) 21.379 1.934 ( -9.564 16.950 -3.669) 19.805 2.726 ( -22.639 14.495 1.085) 26.903 2.788 ( -18.810 12.313 -0.259) 22.483 3.244 ( 5.244 -7.782 0.945) 9.432 3.322 ( 5.631 -8.732 -1.028) 10.441 3.785 ( -4.883 5.717 -0.543) 7.538 3.813 ( -6.764 8.141 0.909) 10.623 3.935 ( -7.382 8.213 -0.327) 11.048 3.954 ( -8.249 10.434 0.381) 13.307 4.326 ( 5.814 -6.758 1.390) 9.022 4.343 ( 6.886 -8.824 -1.433) 11.284 4.704 ( 13.987 -6.152 1.257) 15.332 4.717 ( 11.860 -7.725 -1.279) 14.212 5.055 ( -2.074 -3.893 -0.450) 4.434 5.073 ( -3.225 -6.743 0.575) 7.497 5.276 ( 4.044 0.329 -0.386) 4.076 5.308 ( 1.997 -1.139 0.343) 2.324 5.606 ( -2.887 -1.890 -0.030) 3.450 5.626 ( -2.530 -1.965 0.800) 3.302 5.754 ( -1.010 0.651 0.581) 1.334 5.773 ( 0.314 0.722 -1.110) 1.362 6.478 ( -0.105 -1.537 0.003) 1.541 6.491 ( -0.562 -2.069 0.011) 2.144 6.594 ( 1.204 1.744 -0.521) 2.182 6.612 ( 2.534 0.605 0.387) 2.634 7.298 ( 3.625 2.521 -0.121) 4.417 7.340 ( 2.643 3.263 0.078) 4.200 7.592 ( -6.112 -0.687 -0.081) 6.151 7.655 ( -5.436 0.242 0.278) 5.449 7.821 ( -3.693 7.734 0.567) 8.589 7.858 ( -2.493 7.123 -0.594) 7.570 8.543 ( -3.858 1.879 0.044) 4.292 8.577 ( -3.448 1.748 -0.041) 3.866 8.740 ( 0.412 0.577 2.629) 2.723 8.929 ( 4.077 -2.879 -3.778) 6.260 9.835 ( 12.570 -15.163 1.162) 19.730 9.911 ( 14.027 -15.870 -0.426) 21.185 10.958 ( 1.094 -1.171 0.670) 1.737 10.976 ( 1.057 -1.775 -1.162) 2.370 13.038 ( -0.784 1.291 0.197) 1.523 13.042 ( -0.730 1.029 -0.212) 1.279 16.554 ( 0.982 1.933 1.193) 2.475 16.587 ( -0.405 -0.007 0.270) 0.487 16.610 ( -1.094 -0.205 0.139) 1.122 16.621 ( -2.759 0.722 -0.609) 2.917 16.674 ( -0.264 3.073 -0.802) 3.187 16.740 ( -5.643 1.011 -1.142) 5.846 16.848 ( -1.404 6.897 0.536) 7.059 16.875 ( -3.016 6.681 0.032) 7.331 17.287 ( -6.432 5.982 5.225) 10.220 17.523 ( -3.252 1.169 -5.882) 6.821 ======================= Grid point 138 (27/43) ======================= q-point: (-0.33 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( -4.003 5.138 0.242) 6.518 0.625 ( -2.521 3.900 -0.342) 4.656 0.855 ( 0.108 2.478 0.046) 2.481 0.862 ( 0.190 2.077 -0.089) 2.087 1.063 ( -1.030 -0.421 0.117) 1.119 1.072 ( -0.568 -0.780 -0.100) 0.970 1.818 ( -11.948 11.908 -2.102) 16.999 1.880 ( -4.478 12.253 1.907) 13.184 2.112 ( 3.450 16.012 1.128) 16.419 2.168 ( 2.481 19.061 -2.059) 19.331 2.992 ( 2.420 -11.685 0.681) 11.952 3.061 ( 2.761 -9.339 -1.229) 9.816 3.160 ( -9.595 3.511 0.443) 10.227 3.208 ( -6.569 1.075 0.602) 6.683 3.814 ( -2.467 -6.919 0.092) 7.347 3.861 ( -2.329 -8.135 0.099) 8.462 4.144 ( 1.311 5.449 -0.273) 5.612 4.184 ( -0.640 5.854 0.145) 5.890 4.330 ( -8.951 8.876 0.132) 12.607 4.340 ( -8.690 9.047 -0.191) 12.546 4.455 ( 6.695 -4.017 1.070) 7.880 4.483 ( 5.482 -4.427 -0.964) 7.112 4.993 ( 3.655 -4.133 0.555) 5.545 5.028 ( 2.648 -4.289 -0.525) 5.068 5.219 ( 0.471 -2.139 -0.679) 2.293 5.250 ( 0.799 -3.641 0.662) 3.786 5.637 ( -0.956 -0.192 1.220) 1.562 5.658 ( -4.019 -3.153 -0.834) 5.176 5.754 ( -0.353 -3.066 -0.425) 3.115 5.772 ( -2.472 -3.820 0.268) 4.557 6.478 ( -0.855 -0.891 0.474) 1.323 6.494 ( -0.761 0.036 -0.507) 0.915 6.588 ( 1.753 2.669 0.286) 3.206 6.601 ( 1.426 3.658 -0.310) 3.938 7.261 ( 3.889 4.052 -0.235) 5.621 7.314 ( 4.143 4.635 0.170) 6.219 7.704 ( -5.757 -0.652 -0.567) 5.821 7.759 ( -5.256 -0.534 0.668) 5.325 7.949 ( -0.620 7.134 -0.338) 7.169 7.962 ( -1.583 6.857 0.276) 7.043 8.643 ( -4.294 1.465 0.319) 4.548 8.667 ( -3.617 0.007 0.218) 3.624 8.709 ( 0.909 0.447 1.090) 1.488 8.806 ( 4.768 -2.742 -1.750) 5.772 9.464 ( 10.870 -12.245 0.439) 16.380 9.513 ( 11.535 -12.408 -0.276) 16.944 10.934 ( 0.509 -0.841 0.253) 1.015 10.945 ( 0.433 -1.222 -0.416) 1.362 13.066 ( -0.471 1.441 0.294) 1.544 13.069 ( -0.658 1.199 -0.300) 1.400 16.553 ( 0.766 1.082 1.033) 1.681 16.588 ( -0.045 -0.246 0.066) 0.259 16.622 ( -0.343 0.453 -0.097) 0.577 16.651 ( 0.483 1.086 -0.956) 1.525 16.721 ( -2.682 -0.115 0.041) 2.685 16.838 ( -4.619 -1.032 -0.681) 4.781 16.934 ( 0.581 7.343 -0.214) 7.369 16.981 ( -0.008 7.397 0.572) 7.419 17.420 ( -4.464 0.520 3.358) 5.610 17.574 ( -2.855 -2.000 -3.277) 4.784 ======================= Grid point 139 (28/43) ======================= q-point: (-0.22 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( -3.863 6.690 0.006) 7.725 0.624 ( -2.551 4.418 -0.302) 5.110 0.876 ( -0.999 1.731 0.214) 2.010 0.876 ( -0.997 1.727 -0.272) 2.013 1.049 ( -0.044 0.076 0.041) 0.097 1.060 ( 0.300 -0.520 -0.038) 0.601 1.773 ( -9.066 15.703 -2.282) 18.275 1.902 ( -7.358 12.744 1.238) 14.767 2.309 ( -8.845 15.320 2.999) 17.943 2.368 ( -10.847 18.787 -3.485) 21.971 2.880 ( 0.701 -1.214 0.752) 1.591 2.947 ( -2.095 3.628 0.120) 4.191 3.109 ( 0.515 -0.892 -0.939) 1.394 3.133 ( 3.602 -6.238 0.734) 7.241 3.762 ( 3.333 -5.772 0.517) 6.685 3.792 ( 3.605 -6.243 -0.248) 7.214 4.193 ( -2.087 3.615 -0.561) 4.211 4.212 ( -2.460 4.260 0.541) 4.949 4.292 ( -6.276 10.871 -0.278) 12.556 4.310 ( -6.179 10.702 0.283) 12.360 4.517 ( 5.885 -10.193 1.034) 11.815 4.522 ( 5.193 -8.994 -1.014) 10.434 4.981 ( 1.239 -2.145 0.834) 2.614 5.015 ( 0.931 -1.613 -0.664) 1.977 5.229 ( 2.777 -4.810 -1.382) 5.724 5.235 ( 2.664 -4.614 1.242) 5.471 5.575 ( 0.157 -0.272 -0.880) 0.934 5.617 ( -0.219 0.380 1.142) 1.224 5.727 ( 1.677 -2.904 0.752) 3.437 5.746 ( 1.548 -2.681 -0.795) 3.196 6.468 ( -0.116 0.201 0.646) 0.686 6.490 ( -0.676 1.171 -0.683) 1.514 6.623 ( -0.571 0.988 0.244) 1.167 6.634 ( -1.249 2.163 -0.292) 2.515 7.342 ( -0.689 1.194 -0.322) 1.416 7.393 ( -0.451 0.780 0.263) 0.939 7.637 ( -3.104 5.376 -0.745) 6.253 7.705 ( -2.624 4.545 0.930) 5.330 7.973 ( -3.586 6.212 1.720) 7.376 7.982 ( -2.439 4.225 -1.829) 5.210 8.606 ( -2.481 4.297 0.168) 4.965 8.627 ( -1.908 3.305 -0.149) 3.819 8.725 ( 0.989 -1.714 1.770) 2.655 8.839 ( 3.019 -5.229 -1.976) 6.353 9.500 ( 9.188 -15.914 0.091) 18.376 9.556 ( 9.818 -17.005 0.092) 19.636 10.936 ( 0.518 -0.896 0.808) 1.313 10.939 ( 0.912 -1.580 -0.986) 2.074 13.070 ( -0.853 1.478 -0.310) 1.735 13.071 ( -0.909 1.574 0.299) 1.842 16.575 ( -0.017 0.029 1.036) 1.036 16.589 ( -0.075 0.131 0.150) 0.213 16.616 ( -0.418 0.724 1.587) 1.794 16.644 ( -0.942 1.631 -1.673) 2.519 16.741 ( -0.923 1.599 -0.189) 1.856 16.754 ( -0.903 1.563 -1.909) 2.627 16.995 ( -3.718 6.439 0.968) 7.498 17.024 ( -4.085 7.076 -0.209) 8.173 17.371 ( -1.176 2.038 3.608) 4.307 17.524 ( 0.611 -1.058 -3.580) 3.782 ======================= Grid point 146 (29/43) ======================= q-point: (-0.44 0.56 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 1.264 2.189 0.403) 2.560 0.678 ( 0.994 1.721 -0.258) 2.004 0.870 ( 1.055 1.828 -0.206) 2.121 0.872 ( 1.039 1.800 0.149) 2.084 1.070 ( -0.645 -1.117 0.132) 1.297 1.071 ( -0.693 -1.201 -0.084) 1.389 1.968 ( 4.691 8.126 3.181) 9.907 2.002 ( 2.007 3.475 -3.941) 5.625 2.194 ( 8.338 14.442 0.962) 16.704 2.278 ( 8.428 14.598 -1.105) 16.892 2.840 ( -3.971 -6.879 1.249) 8.040 2.927 ( -3.254 -5.636 -1.662) 6.717 3.276 ( -0.193 -0.335 -0.036) 0.388 3.286 ( 0.214 0.370 1.030) 1.115 3.814 ( -4.852 -8.403 -0.802) 9.736 3.826 ( -5.173 -8.960 0.614) 10.364 4.157 ( 1.315 2.277 0.822) 2.755 4.219 ( 0.649 1.124 -0.928) 1.596 4.372 ( -1.022 -1.770 0.831) 2.207 4.372 ( -1.661 -2.877 -0.824) 3.423 4.532 ( 2.664 4.613 1.251) 5.472 4.548 ( 1.920 3.326 -1.022) 3.974 4.916 ( -0.474 -0.821 -0.176) 0.965 4.928 ( 0.400 0.693 0.080) 0.805 5.209 ( -1.632 -2.828 -0.823) 3.367 5.222 ( -2.139 -3.706 0.872) 4.367 5.643 ( 0.021 0.036 0.869) 0.870 5.683 ( -0.046 -0.080 -0.722) 0.728 5.736 ( -4.151 -7.190 -0.175) 8.305 5.772 ( -3.784 -6.554 0.201) 7.570 6.482 ( -0.573 -0.993 0.720) 1.354 6.505 ( 0.071 0.123 -0.718) 0.732 6.590 ( 1.908 3.306 0.191) 3.822 6.609 ( 2.312 4.005 -0.187) 4.628 7.247 ( 3.008 5.209 -0.391) 6.028 7.300 ( 3.278 5.678 0.307) 6.564 7.757 ( -1.202 -2.082 -1.018) 2.611 7.808 ( -1.473 -2.552 0.914) 3.085 7.991 ( 2.870 4.970 -0.995) 5.825 8.025 ( 2.798 4.845 1.188) 5.720 8.649 ( 0.095 0.164 1.576) 1.587 8.692 ( -0.474 -0.821 -1.272) 1.587 8.758 ( 0.084 0.145 0.355) 0.392 8.759 ( -0.319 -0.553 -0.744) 0.980 9.271 ( -2.285 -3.958 0.786) 4.637 9.319 ( -2.420 -4.191 -0.734) 4.895 10.923 ( -0.415 -0.718 -0.281) 0.875 10.936 ( -0.260 -0.450 0.214) 0.562 13.079 ( 0.546 0.946 0.310) 1.136 13.083 ( 0.384 0.664 -0.310) 0.827 16.552 ( 0.573 0.992 0.920) 1.469 16.587 ( -0.132 -0.229 -0.009) 0.265 16.630 ( 0.162 0.281 0.416) 0.527 16.647 ( 0.967 1.675 -1.445) 2.414 16.747 ( -1.297 -2.247 0.197) 2.602 16.876 ( -1.709 -2.961 -0.428) 3.445 16.969 ( 3.471 6.012 -0.653) 6.972 17.021 ( 3.690 6.391 0.847) 7.428 17.463 ( -1.632 -2.827 2.554) 4.144 17.588 ( -2.094 -3.627 -2.441) 4.847 ======================= Grid point 148 (30/43) ======================= q-point: (-0.33 0.56 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( -1.332 4.120 -0.005) 4.330 0.706 ( -0.989 3.293 -0.012) 3.438 0.906 ( 0.141 2.196 -0.197) 2.209 0.907 ( 0.080 2.131 0.123) 2.136 1.044 ( -0.372 -1.271 0.005) 1.324 1.046 ( -0.178 -1.472 0.030) 1.483 2.061 ( -4.498 11.364 -3.684) 12.765 2.123 ( -1.019 11.353 2.901) 11.762 2.479 ( 3.491 11.655 0.247) 12.169 2.601 ( 3.049 13.743 -0.145) 14.078 2.736 ( 4.651 -6.342 -0.634) 7.890 2.875 ( 4.422 -3.748 0.421) 5.812 3.217 ( -7.852 3.137 1.001) 8.514 3.246 ( -7.137 2.908 -0.520) 7.724 3.629 ( -0.794 -10.505 0.562) 10.550 3.654 ( 0.178 -11.131 -0.590) 11.148 4.187 ( 0.551 0.693 0.521) 1.028 4.222 ( -0.230 -0.192 -0.581) 0.654 4.328 ( 2.457 -6.319 -0.815) 6.828 4.337 ( 2.444 -6.523 0.809) 7.013 4.582 ( -5.310 10.934 0.277) 12.158 4.603 ( -4.505 10.755 -0.069) 11.660 4.926 ( 2.779 -1.701 0.537) 3.302 4.959 ( 2.737 -2.805 -0.467) 3.947 5.140 ( 0.056 -5.559 0.395) 5.573 5.147 ( -0.322 -4.928 -0.618) 4.977 5.579 ( -2.695 -4.226 -0.622) 5.050 5.628 ( -2.000 -2.595 0.673) 3.344 5.666 ( 0.539 -2.731 0.596) 2.847 5.691 ( 1.116 -1.871 -0.495) 2.234 6.474 ( -0.162 0.155 1.081) 1.104 6.513 ( -0.212 1.120 -1.080) 1.570 6.651 ( 0.408 3.008 0.118) 3.038 6.672 ( 0.380 2.682 -0.135) 2.712 7.354 ( 1.925 3.759 -0.479) 4.250 7.393 ( 1.350 1.997 0.291) 2.428 7.763 ( -1.986 6.295 -0.789) 6.648 7.802 ( -0.755 4.693 0.887) 4.836 8.029 ( -0.823 -0.267 -1.753) 1.955 8.063 ( -1.483 1.505 2.117) 2.992 8.675 ( 1.395 1.561 0.766) 2.229 8.701 ( -0.371 2.584 -0.536) 2.665 8.730 ( -2.870 2.578 0.129) 3.860 8.754 ( -0.359 -0.896 -0.644) 1.160 9.214 ( 4.670 -10.747 0.091) 11.718 9.249 ( 4.582 -12.120 -0.071) 12.958 10.914 ( 0.319 -0.742 -0.369) 0.888 10.923 ( -0.132 -0.916 0.329) 0.982 13.096 ( -0.173 1.139 -0.174) 1.165 13.096 ( -0.119 1.162 0.176) 1.182 16.575 ( 0.430 0.899 0.822) 1.292 16.587 ( 0.314 0.082 0.404) 0.518 16.627 ( -0.458 -0.227 1.250) 1.350 16.682 ( -0.510 2.221 -1.607) 2.789 16.732 ( 1.541 0.870 -0.643) 1.882 16.802 ( -3.017 -2.401 -1.194) 4.036 17.098 ( 1.307 7.993 0.861) 8.145 17.148 ( 0.337 8.298 0.101) 8.305 17.383 ( -1.814 -3.854 2.144) 4.768 17.492 ( -1.687 -5.534 -2.184) 6.184 ======================= Grid point 158 (31/43) ======================= q-point: (-0.33 -0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -0.142 -0.246 0.004) 0.284 0.741 ( 0.142 0.246 0.004) 0.284 0.935 ( 0.000 0.000 -0.250) 0.250 0.936 ( 0.000 0.000 0.171) 0.171 1.025 ( -0.013 -0.022 0.017) 0.030 1.025 ( 0.013 0.022 0.017) 0.030 2.233 ( 0.000 0.000 -4.737) 4.737 2.300 ( -0.000 -0.000 4.523) 4.523 2.495 ( -0.741 -1.284 -0.624) 1.608 2.495 ( 0.741 1.284 -0.624) 1.608 2.912 ( -1.218 -2.109 0.535) 2.494 2.912 ( 1.218 2.109 0.535) 2.494 3.308 ( 0.000 0.000 2.711) 2.711 3.359 ( 0.000 0.000 -2.762) 2.762 3.436 ( -0.351 -0.609 0.023) 0.703 3.436 ( 0.351 0.609 0.023) 0.703 4.216 ( -0.807 -1.398 0.401) 1.664 4.216 ( 0.807 1.398 0.401) 1.664 4.238 ( -0.148 -0.257 -0.363) 0.469 4.238 ( 0.148 0.257 -0.363) 0.469 4.735 ( -0.361 -0.625 0.253) 0.765 4.735 ( 0.361 0.625 0.253) 0.765 4.911 ( -0.000 -0.000 -0.872) 0.872 4.913 ( -0.000 -0.000 0.840) 0.840 5.067 ( -0.261 -0.452 -0.289) 0.597 5.067 ( 0.261 0.452 -0.289) 0.597 5.526 ( 0.000 0.000 -0.830) 0.830 5.572 ( 0.000 0.000 0.937) 0.937 5.667 ( -0.385 -0.667 0.011) 0.771 5.667 ( 0.385 0.667 0.011) 0.771 6.476 ( 0.000 0.000 1.302) 1.302 6.527 ( 0.000 0.000 -1.288) 1.288 6.695 ( -0.355 -0.614 -0.018) 0.710 6.695 ( 0.355 0.614 -0.018) 0.710 7.402 ( -0.441 -0.764 -0.165) 0.898 7.402 ( 0.441 0.764 -0.165) 0.898 7.889 ( -0.481 -0.833 0.316) 1.013 7.889 ( 0.481 0.833 0.316) 1.013 7.973 ( -0.000 -0.000 -2.460) 2.460 8.044 ( -0.000 -0.000 2.747) 2.747 8.700 ( -0.423 -0.734 -0.153) 0.861 8.700 ( 0.423 0.734 -0.153) 0.861 8.770 ( -0.000 -0.000 -0.898) 0.898 8.828 ( 0.000 0.000 0.627) 0.627 9.074 ( -0.087 -0.151 0.015) 0.175 9.074 ( 0.087 0.151 0.015) 0.175 10.909 ( -0.148 -0.256 -0.003) 0.296 10.909 ( 0.148 0.256 -0.003) 0.296 13.109 ( -0.014 -0.024 0.004) 0.028 13.109 ( 0.014 0.024 0.004) 0.028 16.588 ( -0.076 -0.131 0.528) 0.549 16.588 ( 0.076 0.131 0.528) 0.549 16.621 ( 0.000 0.000 1.767) 1.767 16.736 ( -0.000 -0.000 -2.636) 2.636 16.745 ( -0.627 -1.086 -0.608) 1.394 16.745 ( 0.627 1.086 -0.608) 1.394 17.237 ( -0.000 -0.000 2.843) 2.843 17.287 ( -0.117 -0.203 0.071) 0.245 17.287 ( 0.117 0.203 0.071) 0.245 17.382 ( -0.000 -0.000 -1.986) 1.986 ======================= Grid point 182 (32/43) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( -0.000 -0.000 -8.409) 8.409 0.444 ( 0.000 0.000 -8.409) 8.409 0.444 ( 0.000 -0.000 8.409) 8.409 0.444 ( 0.000 0.000 8.409) 8.409 0.629 ( 0.000 -0.000 -6.521) 6.521 0.629 ( -0.000 0.000 6.521) 6.521 0.991 ( 0.000 -0.000 -10.539) 10.539 0.991 ( -0.000 0.000 10.539) 10.539 1.122 ( 0.000 0.000 -1.960) 1.960 1.122 ( 0.000 -0.000 1.960) 1.960 1.122 ( 0.000 -0.000 -1.960) 1.960 1.122 ( 0.000 0.000 1.960) 1.960 3.365 ( 0.000 0.000 -0.617) 0.617 3.365 ( 0.000 -0.000 -0.617) 0.617 3.365 ( -0.000 -0.000 0.617) 0.617 3.365 ( -0.000 0.000 0.617) 0.617 3.704 ( 0.000 0.000 -1.233) 1.233 3.704 ( -0.000 0.000 1.233) 1.233 5.051 ( 0.000 -0.000 -1.192) 1.192 5.051 ( 0.000 -0.000 -1.192) 1.192 5.051 ( 0.000 0.000 1.192) 1.192 5.051 ( 0.000 0.000 1.192) 1.192 5.118 ( 0.000 -0.000 -0.354) 0.354 5.118 ( -0.000 0.000 0.354) 0.354 5.383 ( -0.000 0.000 -0.965) 0.965 5.383 ( 0.000 -0.000 -0.965) 0.965 5.383 ( 0.000 -0.000 0.965) 0.965 5.383 ( 0.000 -0.000 0.965) 0.965 5.755 ( 0.000 -0.000 -1.090) 1.090 5.755 ( -0.000 0.000 1.090) 1.090 6.594 ( -0.000 0.000 -0.382) 0.382 6.594 ( 0.000 -0.000 -0.382) 0.382 6.594 ( 0.000 -0.000 0.382) 0.382 6.594 ( 0.000 0.000 0.382) 0.382 7.335 ( 0.000 -0.000 -1.887) 1.887 7.335 ( -0.000 0.000 1.887) 1.887 7.496 ( -0.000 0.000 -1.016) 1.016 7.496 ( 0.000 -0.000 -1.016) 1.016 7.496 ( 0.000 0.000 1.016) 1.016 7.496 ( 0.000 -0.000 1.016) 1.016 8.447 ( -0.000 -0.000 -1.080) 1.080 8.447 ( 0.000 0.000 -1.080) 1.080 8.447 ( -0.000 -0.000 1.080) 1.080 8.447 ( 0.000 0.000 1.080) 1.080 10.693 ( 0.000 0.000 -0.071) 0.071 10.693 ( -0.000 -0.000 0.071) 0.071 11.072 ( 0.000 0.000 -0.692) 0.692 11.072 ( -0.000 0.000 0.692) 0.692 13.077 ( 0.000 0.000 -0.408) 0.408 13.077 ( -0.000 0.000 0.408) 0.408 16.485 ( 0.000 0.000 -0.365) 0.365 16.485 ( 0.000 -0.000 0.365) 0.365 16.485 ( 0.000 0.000 -0.365) 0.365 16.485 ( 0.000 -0.000 0.365) 0.365 16.628 ( 0.000 -0.000 -0.494) 0.494 16.628 ( -0.000 0.000 0.494) 0.494 16.634 ( 0.000 -0.000 -0.157) 0.157 16.634 ( 0.000 0.000 -0.157) 0.157 16.634 ( 0.000 0.000 0.157) 0.157 16.634 ( 0.000 0.000 0.157) 0.157 ======================= Grid point 184 (33/43) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 0.785 -1.708 -6.764) 7.020 0.522 ( -1.086 1.534 6.764) 7.020 0.643 ( 9.349 -0.884 1.692) 9.542 0.643 ( 3.909 8.539 -1.692) 9.542 0.890 ( 12.243 4.936 -0.330) 13.205 0.890 ( 10.396 8.135 0.330) 13.205 1.047 ( 6.376 0.544 -6.484) 9.110 1.047 ( 3.659 5.250 6.484) 9.110 1.243 ( 12.607 6.971 -2.089) 14.557 1.243 ( 12.340 7.433 2.089) 14.557 1.514 ( 35.981 12.171 -3.345) 38.131 1.514 ( 28.531 25.075 3.345) 38.131 3.428 ( 4.737 2.433 -0.812) 5.386 3.428 ( 4.475 2.886 0.812) 5.386 3.474 ( 6.121 1.947 0.393) 6.436 3.474 ( 4.747 4.328 -0.393) 6.436 3.667 ( -0.042 -0.442 -0.806) 0.920 3.667 ( -0.403 0.185 0.806) 0.920 4.838 ( -11.115 -7.439 -0.665) 13.391 4.838 ( -12.000 -5.906 0.665) 13.391 5.020 ( -2.269 -4.472 -0.432) 5.033 5.020 ( -5.007 0.271 0.432) 5.033 5.189 ( 1.911 -0.610 -1.008) 2.245 5.189 ( 0.427 1.960 1.008) 2.245 5.327 ( -3.151 -2.662 -0.843) 4.210 5.327 ( -3.881 -1.398 0.843) 4.210 5.543 ( 5.536 7.079 -4.015) 9.843 5.543 ( 8.899 1.255 4.015) 9.843 5.725 ( -1.704 -0.710 -0.474) 1.905 5.725 ( -1.466 -1.121 0.474) 1.905 6.577 ( -0.578 -1.904 -0.128) 1.994 6.577 ( -1.938 0.452 0.128) 1.994 6.605 ( 1.404 -2.855 -0.871) 3.299 6.605 ( -1.771 2.643 0.871) 3.299 7.328 ( -0.903 -0.230 -1.335) 1.628 7.328 ( -0.651 -0.667 1.335) 1.628 7.523 ( 3.359 0.411 0.213) 3.391 7.523 ( 2.035 2.704 -0.213) 3.391 7.575 ( 6.619 0.245 0.558) 6.647 7.575 ( 3.522 5.609 -0.558) 6.647 8.464 ( 2.513 -0.774 -0.827) 2.756 8.464 ( 0.586 2.563 0.827) 2.756 8.654 ( 11.718 5.220 -7.042) 14.634 8.654 ( 10.380 7.538 7.042) 14.634 10.525 ( -12.171 -7.502 -2.100) 14.451 10.525 ( -12.583 -6.789 2.100) 14.451 11.038 ( -2.035 -1.275 -0.332) 2.425 11.038 ( -2.122 -1.125 0.332) 2.425 13.041 ( -1.549 -1.051 -0.428) 1.920 13.041 ( -1.684 -0.816 0.428) 1.920 16.504 ( 1.472 1.391 -0.949) 2.236 16.504 ( 1.941 0.580 0.949) 2.236 16.541 ( 2.946 2.462 -0.836) 3.929 16.541 ( 3.605 1.320 0.836) 3.929 16.623 ( 0.538 -0.625 0.133) 0.835 16.623 ( -0.272 0.779 -0.133) 0.835 16.675 ( 3.255 0.852 -0.098) 3.366 16.675 ( 2.365 2.393 0.098) 3.366 16.947 ( 17.077 11.573 -10.088) 22.964 16.947 ( 18.561 9.002 10.088) 22.964 ======================= Grid point 186 (34/43) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 0.096 -1.460 -5.031) 5.240 0.478 ( -1.216 0.813 5.031) 5.240 0.773 ( 2.785 2.449 -1.188) 3.895 0.773 ( 3.514 1.187 1.188) 3.895 1.024 ( 2.781 1.267 -0.915) 3.190 1.024 ( 2.488 1.775 0.915) 3.190 1.252 ( 13.386 4.711 -4.357) 14.845 1.252 ( 10.773 9.237 4.357) 14.845 1.633 ( 14.270 12.483 -4.183) 19.415 1.633 ( 17.946 6.117 4.183) 19.415 2.385 ( 35.313 17.618 -2.311) 39.531 2.385 ( 32.914 21.773 2.311) 39.531 3.410 ( -5.773 -3.736 -2.558) 7.337 3.410 ( -6.122 -3.131 2.558) 7.337 3.630 ( 9.890 5.014 0.100) 11.089 3.630 ( 9.288 6.058 -0.100) 11.089 3.811 ( 8.728 5.435 -0.734) 10.308 3.811 ( 9.071 4.842 0.734) 10.308 4.528 ( -13.341 -7.387 -1.217) 15.298 4.528 ( -13.068 -7.860 1.217) 15.298 4.827 ( -11.966 -5.758 -1.067) 13.322 4.827 ( -10.970 -7.484 1.067) 13.322 5.172 ( 0.463 -5.434 -0.831) 5.516 5.172 ( -4.474 3.117 0.831) 5.516 5.278 ( 1.379 -4.182 -0.354) 4.418 5.278 ( -2.932 3.286 0.354) 4.418 5.652 ( 1.659 2.524 -2.644) 4.014 5.652 ( 3.015 0.174 2.644) 4.014 5.717 ( 1.039 1.001 -0.511) 1.530 5.717 ( 1.387 0.399 0.511) 1.530 6.541 ( 0.431 -3.971 0.075) 3.995 6.541 ( -3.224 2.359 -0.075) 3.995 6.577 ( 0.561 -4.891 -0.040) 4.923 6.577 ( -3.955 2.931 0.040) 4.923 7.294 ( -1.631 -1.614 -0.870) 2.454 7.294 ( -2.213 -0.605 0.870) 2.454 7.618 ( 5.954 1.091 -0.909) 6.121 7.618 ( 3.922 4.610 0.909) 6.121 7.709 ( 6.532 1.089 -0.397) 6.634 7.709 ( 4.209 5.112 0.397) 6.634 8.523 ( 3.907 0.888 -0.556) 4.045 8.523 ( 2.723 2.939 0.556) 4.045 8.817 ( 2.600 0.374 -6.972) 7.451 8.817 ( 1.624 2.065 6.972) 7.451 10.156 ( -16.754 -10.637 -2.274) 19.975 10.156 ( -17.589 -9.191 2.274) 19.975 10.990 ( -1.935 -0.649 -0.684) 2.153 10.990 ( -1.530 -1.351 0.684) 2.153 13.026 ( 0.335 0.183 -0.251) 0.457 13.026 ( 0.325 0.198 0.251) 0.457 16.548 ( 1.244 1.174 -1.930) 2.579 16.548 ( 1.639 0.491 1.930) 2.579 16.609 ( 1.348 0.170 -1.145) 1.777 16.609 ( 0.821 1.083 1.145) 1.777 16.659 ( 4.540 0.820 -2.091) 5.065 16.659 ( 2.980 3.522 2.091) 5.065 16.762 ( 4.544 1.507 -0.422) 4.806 16.762 ( 3.577 3.181 0.422) 4.806 17.289 ( 9.655 6.789 -9.780) 15.328 17.289 ( 10.706 4.967 9.780) 15.328 ======================= Grid point 188 (35/43) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 4.658 1.781 -1.809) 5.305 0.530 ( 3.871 3.143 1.809) 5.305 0.822 ( 1.294 0.718 -0.456) 1.548 0.822 ( 1.269 0.761 0.456) 1.548 1.067 ( 1.190 0.515 -0.427) 1.365 1.067 ( 1.041 0.773 0.427) 1.365 1.601 ( 16.966 6.565 -1.899) 18.291 1.601 ( 14.168 11.411 1.899) 18.291 1.916 ( 5.528 5.602 -2.601) 8.289 1.916 ( 7.616 1.986 2.601) 8.289 3.027 ( 16.405 9.950 -0.890) 19.207 3.027 ( 16.819 9.232 0.890) 19.207 3.238 ( -6.775 -5.750 -1.693) 9.046 3.238 ( -8.367 -2.992 1.693) 9.046 3.885 ( 9.882 2.878 -0.757) 10.321 3.885 ( 7.434 7.119 0.757) 10.321 4.006 ( 7.656 2.536 -0.429) 8.077 4.006 ( 6.024 5.363 0.429) 8.077 4.279 ( -4.458 -0.998 -0.906) 4.657 4.279 ( -3.093 -3.362 0.906) 4.657 4.560 ( -9.270 -4.522 -1.565) 10.432 4.560 ( -8.551 -5.767 1.565) 10.432 5.093 ( -4.345 -3.246 -1.317) 5.581 5.093 ( -4.984 -2.140 1.317) 5.581 5.264 ( 0.639 -2.180 -0.772) 2.399 5.264 ( -1.568 1.643 0.772) 2.399 5.678 ( -0.227 0.412 -2.100) 2.152 5.678 ( 0.244 -0.402 2.100) 2.152 5.773 ( 3.347 0.944 -0.439) 3.505 5.773 ( 2.491 2.426 0.439) 3.505 6.520 ( 1.383 -2.987 -0.105) 3.294 6.520 ( -1.896 2.691 0.105) 3.294 6.541 ( 0.582 -3.433 0.200) 3.488 6.541 ( -2.682 2.221 -0.200) 3.488 7.244 ( -1.361 -2.155 -0.826) 2.680 7.244 ( -2.547 -0.101 0.826) 2.680 7.746 ( 6.607 0.419 -1.296) 6.747 7.746 ( 3.667 5.513 1.296) 6.747 7.822 ( 4.655 0.906 -0.903) 4.828 7.822 ( 3.112 3.578 0.903) 4.828 8.621 ( 4.928 2.091 -0.681) 5.396 8.621 ( 4.275 3.222 0.681) 5.396 8.790 ( -2.948 -2.641 -3.943) 5.587 8.790 ( -3.762 -1.232 3.943) 5.587 9.729 ( -16.595 -10.565 -1.320) 19.717 9.729 ( -17.447 -9.090 1.320) 19.717 10.956 ( -1.359 -0.160 -0.807) 1.589 10.956 ( -0.818 -1.097 0.807) 1.589 13.047 ( 0.977 0.804 -0.239) 1.288 13.047 ( 1.185 0.444 0.239) 1.288 16.568 ( 0.196 0.369 -2.014) 2.057 16.568 ( 0.418 -0.015 2.014) 2.057 16.620 ( 0.507 -0.487 -0.643) 0.953 16.620 ( -0.168 0.683 0.643) 0.953 16.760 ( 5.560 -0.761 -2.094) 5.990 16.760 ( 2.122 5.196 2.094) 5.990 16.858 ( 5.000 -0.331 -0.095) 5.012 16.858 ( 2.213 4.496 0.095) 5.012 17.470 ( 4.966 3.336 -6.168) 8.592 17.470 ( 5.372 2.632 6.168) 8.592 ======================= Grid point 190 (36/43) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 2.828 1.397 -0.744) 3.241 0.630 ( 2.624 1.751 0.744) 3.241 0.845 ( 0.701 0.200 -0.078) 0.733 0.845 ( 0.523 0.507 0.078) 0.733 1.083 ( 0.267 0.198 -0.146) 0.363 1.083 ( 0.305 0.132 0.146) 0.363 1.890 ( 2.757 5.098 -3.236) 6.638 1.890 ( 5.793 -0.162 3.236) 6.638 2.031 ( 6.199 2.837 -2.192) 7.161 2.031 ( 5.556 3.950 2.192) 7.161 3.001 ( -7.209 -4.338 -1.870) 8.619 3.001 ( -7.361 -4.074 1.870) 8.619 3.269 ( 2.941 1.296 -0.485) 3.250 3.269 ( 2.593 1.899 0.485) 3.250 3.933 ( -0.077 -2.086 -0.693) 2.199 3.933 ( -1.845 0.977 0.693) 2.199 4.134 ( 4.197 0.593 -1.624) 4.539 4.134 ( 2.612 3.338 1.624) 4.539 4.409 ( -0.344 1.873 -1.002) 2.152 4.409 ( 1.450 -1.235 1.002) 2.152 4.441 ( 5.997 3.036 -0.994) 6.795 4.441 ( 5.628 3.676 0.994) 6.795 4.958 ( -5.315 -3.074 -1.103) 6.238 4.958 ( -5.319 -3.066 1.103) 6.238 5.255 ( 0.452 -1.250 -0.339) 1.372 5.255 ( -0.857 1.017 0.339) 1.372 5.668 ( -0.540 -0.189 -1.391) 1.504 5.668 ( -0.434 -0.374 1.391) 1.504 5.830 ( 1.875 -0.127 -0.432) 1.929 5.830 ( 0.828 1.688 0.432) 1.929 6.523 ( 1.743 -2.425 -0.031) 2.986 6.523 ( -1.229 2.722 0.031) 2.986 6.529 ( 1.243 -2.268 -0.119) 2.589 6.529 ( -1.343 2.210 0.119) 2.589 7.208 ( -0.035 -1.867 -0.708) 1.997 7.208 ( -1.634 0.903 0.708) 1.997 7.837 ( 5.085 -4.516 -0.563) 6.824 7.837 ( -1.368 6.662 0.563) 6.824 7.900 ( 5.144 -3.740 -0.190) 6.363 7.900 ( -0.667 6.325 0.190) 6.363 8.696 ( -2.243 -0.141 -1.959) 2.981 8.696 ( -1.243 -1.872 1.959) 2.981 8.738 ( 3.149 0.535 0.159) 3.198 8.738 ( 2.038 2.460 -0.159) 3.198 9.394 ( -8.532 -5.355 -1.238) 10.150 9.394 ( -8.904 -4.712 1.238) 10.150 10.938 ( -0.260 -0.423 -0.213) 0.541 10.938 ( -0.497 -0.014 0.213) 0.541 13.068 ( 0.402 0.540 -0.302) 0.738 13.068 ( 0.669 0.078 0.302) 0.738 16.570 ( -0.033 -0.012 -1.817) 1.817 16.570 ( -0.027 -0.023 1.817) 1.817 16.622 ( 0.195 -0.379 -0.299) 0.521 16.622 ( -0.231 0.358 0.299) 0.521 16.827 ( 3.727 -3.078 -1.749) 5.140 16.827 ( -0.802 4.767 1.749) 5.140 16.923 ( 3.491 -2.632 0.574) 4.409 16.923 ( -0.534 4.339 -0.574) 4.409 17.551 ( 1.653 0.941 -4.153) 4.568 17.551 ( 1.642 0.960 4.153) 4.568 ======================= Grid point 202 (37/43) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( -0.991 -1.717 -5.772) 6.103 0.511 ( -1.147 -1.986 4.888) 5.399 0.750 ( 3.871 6.705 1.700) 7.926 0.803 ( 1.782 3.086 -0.698) 3.631 0.995 ( 1.840 3.188 -0.922) 3.794 0.998 ( 2.454 4.250 0.706) 4.958 1.166 ( 6.210 10.756 -3.776) 12.982 1.278 ( 7.604 13.170 6.239) 16.438 1.401 ( 10.302 17.843 1.995) 20.700 1.615 ( 11.061 19.158 -3.614) 22.415 2.076 ( 20.373 35.288 -3.183) 40.871 2.179 ( 18.960 32.839 2.408) 37.996 3.435 ( -2.794 -4.840 -2.187) 6.001 3.439 ( -2.941 -5.094 2.582) 6.424 3.560 ( 5.252 9.096 0.649) 10.524 3.599 ( 5.011 8.679 -1.021) 10.073 3.746 ( 4.656 8.064 0.629) 9.332 3.758 ( 4.778 8.275 -0.571) 9.573 4.597 ( -8.320 -14.411 1.194) 16.683 4.597 ( -7.528 -13.040 -1.192) 15.104 4.995 ( -6.404 -11.092 0.531) 12.819 5.014 ( -0.265 -0.460 0.187) 0.563 5.046 ( -6.003 -10.397 -0.589) 12.020 5.078 ( -0.648 -1.123 0.327) 1.337 5.319 ( -0.427 -0.740 0.902) 1.243 5.337 ( 0.288 0.498 -1.160) 1.295 5.569 ( 0.450 0.780 1.831) 2.040 5.640 ( 0.676 1.171 -2.233) 2.611 5.721 ( 0.766 1.327 1.172) 1.929 5.731 ( 1.019 1.765 -0.537) 2.108 6.521 ( -1.618 -2.802 -0.064) 3.236 6.524 ( -1.759 -3.047 0.122) 3.521 6.594 ( 0.048 0.083 -0.455) 0.465 6.642 ( -0.016 -0.028 0.610) 0.610 7.318 ( -0.129 -0.224 0.545) 0.603 7.337 ( 0.481 0.833 -0.762) 1.227 7.545 ( 0.368 0.637 -0.593) 0.945 7.559 ( 1.522 2.636 1.308) 3.313 7.671 ( 4.448 7.703 -0.392) 8.904 7.715 ( 3.893 6.742 0.450) 7.798 8.478 ( 1.223 2.118 -0.650) 2.530 8.511 ( 1.231 2.132 0.614) 2.537 8.789 ( 2.761 4.783 -7.895) 9.635 8.813 ( 2.962 5.129 7.577) 9.617 10.256 ( -9.662 -16.735 -2.552) 19.491 10.275 ( -9.216 -15.963 2.381) 18.585 10.998 ( -1.264 -2.190 0.440) 2.567 11.006 ( -0.951 -1.647 -0.515) 1.970 13.025 ( 0.012 0.020 -0.325) 0.326 13.027 ( -0.083 -0.143 0.282) 0.327 16.528 ( 1.111 1.923 1.302) 2.575 16.573 ( 1.835 3.178 -0.125) 3.671 16.580 ( 1.379 2.389 -0.462) 2.797 16.597 ( 1.407 2.437 -2.632) 3.853 16.613 ( 0.163 0.283 0.927) 0.983 16.637 ( 0.599 1.037 0.818) 1.450 16.743 ( 3.059 5.298 0.206) 6.121 16.761 ( 2.893 5.010 -0.400) 5.799 17.195 ( 6.662 11.538 10.851) 17.183 17.226 ( 6.770 11.726 -10.562) 17.172 ======================= Grid point 204 (38/43) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 2.454 2.791 -2.878) 4.701 0.518 ( 1.719 3.232 2.389) 4.372 0.826 ( 0.537 2.682 0.345) 2.756 0.839 ( -0.048 2.435 -0.214) 2.445 1.045 ( 1.457 0.718 -0.545) 1.713 1.052 ( 1.158 0.843 0.591) 1.550 1.458 ( 10.604 13.469 -2.093) 17.270 1.572 ( 8.091 17.366 2.923) 19.380 1.850 ( 11.830 17.706 3.154) 21.527 1.984 ( 4.423 19.485 -3.603) 20.303 2.748 ( 21.121 13.340 -0.759) 24.992 2.778 ( 19.894 13.386 0.492) 23.983 3.271 ( -5.894 -8.953 -1.652) 10.845 3.294 ( -4.854 -7.573 1.597) 9.136 3.778 ( 5.847 6.412 0.147) 8.679 3.825 ( 5.704 7.238 -0.209) 9.218 3.932 ( 7.832 9.056 0.037) 11.973 3.958 ( 7.840 9.833 -0.020) 12.576 4.315 ( -6.587 -8.912 1.291) 11.157 4.353 ( -6.181 -6.847 -1.213) 9.304 4.692 ( -11.996 -7.422 1.108) 14.150 4.730 ( -13.781 -6.456 -1.147) 15.261 5.043 ( 2.951 -4.139 0.570) 5.115 5.083 ( 2.132 -6.252 -0.274) 6.611 5.270 ( -3.479 -0.364 0.120) 3.500 5.318 ( -2.453 -0.587 -0.462) 2.564 5.595 ( 3.892 -2.717 0.612) 4.786 5.651 ( 1.545 -1.474 -1.051) 2.380 5.748 ( 0.321 0.812 1.238) 1.515 5.764 ( 0.547 0.890 -0.551) 1.181 6.478 ( 0.019 -1.399 0.003) 1.399 6.492 ( 0.627 -2.320 -0.010) 2.404 6.587 ( -1.290 1.744 0.127) 2.173 6.616 ( -2.344 0.717 -0.039) 2.451 7.300 ( -3.115 2.191 -0.316) 3.821 7.337 ( -3.327 3.652 0.368) 4.954 7.597 ( 5.939 -1.124 -0.653) 6.080 7.648 ( 5.809 0.640 0.958) 5.922 7.836 ( 3.653 8.507 -0.935) 9.305 7.843 ( 2.594 6.240 0.949) 6.824 8.548 ( 4.004 1.812 -0.432) 4.416 8.572 ( 3.262 1.851 0.450) 3.778 8.816 ( -1.702 -0.884 -4.687) 5.064 8.842 ( -2.020 -0.482 4.477) 4.935 9.864 ( -13.313 -16.279 -1.601) 21.090 9.892 ( -13.702 -15.232 1.556) 20.547 10.955 ( -0.974 -1.789 0.849) 2.207 10.974 ( -1.045 -0.932 -0.929) 1.680 13.038 ( 0.680 0.964 0.206) 1.197 13.042 ( 0.818 1.322 -0.196) 1.567 16.566 ( 0.621 1.683 1.375) 2.261 16.588 ( -0.894 1.368 -1.385) 2.142 16.608 ( 0.465 -0.268 -0.812) 0.973 16.636 ( -0.158 1.734 0.443) 1.797 16.665 ( 3.673 0.926 -1.476) 4.065 16.707 ( 5.160 0.989 2.187) 5.691 16.858 ( 1.523 7.106 -0.437) 7.281 16.879 ( 3.076 6.687 -0.166) 7.363 17.389 ( 5.757 3.849 7.286) 10.052 17.411 ( 4.797 4.060 -7.074) 9.462 ======================= Grid point 206 (39/43) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 3.767 4.458 -0.737) 5.883 0.615 ( 2.881 4.572 0.635) 5.441 0.854 ( -0.090 2.202 0.122) 2.207 0.862 ( -0.184 2.325 -0.107) 2.335 1.066 ( 0.931 -0.620 -0.147) 1.128 1.069 ( 0.707 -0.551 0.146) 0.908 1.790 ( 9.962 10.079 0.589) 14.184 1.901 ( 7.539 13.474 -0.291) 15.442 2.119 ( -1.453 18.594 1.538) 18.714 2.154 ( -5.093 17.317 -1.838) 18.143 3.006 ( -0.437 -9.377 -0.265) 9.391 3.039 ( -5.418 -11.530 0.409) 12.747 3.172 ( 10.016 3.461 -0.618) 10.616 3.208 ( 6.574 0.794 0.582) 6.647 3.819 ( 2.239 -7.231 -0.320) 7.577 3.858 ( 2.358 -7.913 0.397) 8.266 4.147 ( -0.060 5.869 -0.483) 5.889 4.182 ( -0.603 5.404 0.344) 5.448 4.322 ( 8.548 8.492 0.531) 12.061 4.347 ( 8.868 9.246 -0.452) 12.819 4.463 ( -5.147 -3.781 0.985) 6.462 4.478 ( -6.722 -4.295 -1.161) 8.062 5.006 ( -3.436 -4.564 -0.711) 5.757 5.012 ( -2.965 -3.649 1.042) 4.815 5.215 ( -0.072 -3.273 -0.161) 3.278 5.259 ( -1.165 -2.669 -0.208) 2.920 5.642 ( 3.455 -2.123 0.869) 4.148 5.662 ( 0.959 -1.061 -1.246) 1.897 5.746 ( 1.418 -3.667 0.283) 3.942 5.772 ( 2.023 -3.474 0.205) 4.025 6.481 ( 0.852 -0.343 0.463) 1.029 6.492 ( 0.779 -0.543 -0.468) 1.058 6.593 ( -1.441 3.494 0.308) 3.792 6.595 ( -1.676 2.903 -0.296) 3.365 7.263 ( -3.803 3.645 -0.468) 5.288 7.309 ( -4.282 5.088 0.582) 6.675 7.700 ( 5.554 -1.355 -0.204) 5.720 7.759 ( 5.294 -0.019 0.601) 5.328 7.939 ( 0.897 5.968 0.356) 6.045 7.976 ( 1.624 8.213 -0.739) 8.405 8.648 ( 4.149 1.127 -0.054) 4.299 8.664 ( 4.628 0.910 0.311) 4.727 8.743 ( -3.474 -1.397 -1.435) 4.010 8.768 ( -3.039 -1.403 1.148) 3.539 9.476 ( -10.759 -12.767 -0.730) 16.712 9.502 ( -11.747 -12.043 0.749) 16.840 10.928 ( -0.184 -1.289 0.463) 1.382 10.949 ( -0.706 -0.676 -0.491) 1.094 13.064 ( 0.630 1.161 0.271) 1.348 13.072 ( 0.512 1.464 -0.241) 1.570 16.582 ( -0.513 1.391 0.949) 1.760 16.584 ( -0.778 0.940 -1.838) 2.206 16.614 ( 0.462 0.003 -0.079) 0.469 16.639 ( -0.954 1.032 0.625) 1.539 16.735 ( 3.564 -0.921 -1.627) 4.025 16.800 ( 4.530 -1.029 2.760) 5.404 16.942 ( -1.010 7.597 -0.744) 7.700 16.989 ( 0.523 7.071 -0.168) 7.092 17.493 ( 4.031 -0.737 3.083) 5.128 17.501 ( 3.445 -0.718 -3.012) 4.632 ======================= Grid point 208 (40/43) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( -1.060 1.836 -0.534) 2.187 0.670 ( -1.140 1.975 0.539) 2.343 0.867 ( -0.988 1.712 0.087) 1.979 0.875 ( -1.091 1.890 -0.089) 2.184 1.070 ( 0.685 -1.187 0.091) 1.373 1.072 ( 0.653 -1.132 -0.100) 1.311 1.933 ( -2.078 3.599 2.880) 5.057 2.031 ( -4.702 8.143 -3.105) 9.902 2.223 ( -7.993 13.844 -1.950) 16.104 2.248 ( -8.744 15.145 1.898) 17.590 2.873 ( 4.042 -7.001 -2.140) 8.363 2.885 ( 3.144 -5.446 2.420) 6.738 3.273 ( 0.065 -0.113 0.305) 0.332 3.298 ( 0.001 -0.001 -0.167) 0.167 3.802 ( 5.061 -8.766 0.350) 10.128 3.835 ( 4.935 -8.547 -0.316) 9.875 4.181 ( -1.113 1.928 -1.611) 2.748 4.195 ( -0.818 1.416 1.438) 2.177 4.359 ( 1.501 -2.599 0.489) 3.041 4.387 ( 1.106 -1.916 -0.694) 2.319 4.527 ( -2.003 3.470 1.095) 4.153 4.555 ( -2.548 4.413 -0.986) 5.190 4.914 ( 0.062 -0.107 0.020) 0.125 4.927 ( 0.022 -0.038 0.155) 0.161 5.198 ( 2.093 -3.625 0.325) 4.198 5.236 ( 1.656 -2.868 -0.499) 3.349 5.663 ( 0.178 -0.309 -1.145) 1.199 5.664 ( -0.022 0.039 1.136) 1.137 5.738 ( 4.270 -7.396 -0.347) 8.548 5.770 ( 3.598 -6.232 0.425) 7.209 6.489 ( 0.289 -0.501 0.854) 1.032 6.498 ( 0.232 -0.402 -0.825) 0.946 6.597 ( -1.992 3.451 -0.425) 4.007 6.603 ( -2.253 3.903 0.377) 4.522 7.247 ( -2.778 4.811 -0.460) 5.575 7.297 ( -3.547 6.144 0.579) 7.118 7.745 ( 1.354 -2.345 0.087) 2.709 7.813 ( 1.438 -2.491 0.336) 2.896 7.983 ( -2.744 4.753 -0.059) 5.489 8.043 ( -3.079 5.334 -0.497) 6.179 8.662 ( 0.295 -0.511 1.690) 1.790 8.684 ( 0.172 -0.298 -1.921) 1.952 8.744 ( 0.342 -0.593 0.755) 1.019 8.765 ( -0.099 0.172 -0.402) 0.448 9.292 ( 2.428 -4.206 -1.240) 5.012 9.299 ( 2.282 -3.952 1.230) 4.726 10.920 ( 0.473 -0.819 -0.011) 0.946 10.938 ( 0.186 -0.322 0.004) 0.372 13.077 ( -0.393 0.681 0.289) 0.838 13.085 ( -0.526 0.912 -0.257) 1.084 16.582 ( -0.619 1.072 -2.106) 2.443 16.584 ( -0.691 1.197 0.759) 1.577 16.622 ( -0.210 0.363 0.611) 0.741 16.632 ( -0.431 0.746 0.374) 0.939 16.764 ( 1.518 -2.629 -1.670) 3.465 16.838 ( 1.833 -3.174 2.970) 4.718 16.974 ( -3.872 6.706 -0.763) 7.781 17.033 ( -3.297 5.711 -0.241) 6.599 17.525 ( 1.928 -3.339 -3.590) 5.268 17.528 ( 1.828 -3.165 3.608) 5.136 ======================= Grid point 224 (41/43) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 3.371 5.839 -0.881) 6.800 0.614 ( 3.040 5.266 0.688) 6.120 0.871 ( 1.024 1.773 0.191) 2.057 0.879 ( 0.976 1.690 -0.155) 1.957 1.051 ( -0.065 -0.112 -0.192) 0.231 1.058 ( -0.163 -0.283 0.204) 0.385 1.753 ( 8.127 14.076 -0.482) 16.261 1.904 ( 8.438 14.615 0.857) 16.898 2.302 ( 11.689 20.246 3.071) 23.578 2.373 ( 8.062 13.964 -3.299) 16.458 2.903 ( -0.726 -1.258 -1.454) 2.055 2.939 ( 1.891 3.275 1.033) 3.920 3.094 ( -1.743 -3.019 0.456) 3.516 3.141 ( -2.281 -3.950 -0.137) 4.564 3.774 ( -2.929 -5.074 -0.656) 5.895 3.782 ( -4.034 -6.987 0.761) 8.104 4.185 ( 1.745 3.022 0.133) 3.492 4.218 ( 2.873 4.976 -0.075) 5.746 4.291 ( 7.029 12.174 -0.130) 14.058 4.313 ( 5.274 9.135 0.019) 10.548 4.504 ( -4.962 -8.595 0.753) 9.953 4.536 ( -5.967 -10.334 -0.833) 11.962 4.997 ( -0.781 -1.353 1.055) 1.885 4.999 ( -1.338 -2.317 -1.009) 2.860 5.208 ( -2.815 -4.875 0.735) 5.677 5.257 ( -2.718 -4.709 -0.898) 5.511 5.568 ( 0.024 0.041 -0.143) 0.151 5.633 ( -0.107 -0.186 -0.397) 0.452 5.726 ( -1.403 -2.431 1.157) 3.036 5.738 ( -1.654 -2.865 -0.487) 3.344 6.475 ( 0.352 0.610 0.798) 1.065 6.482 ( 0.430 0.745 -0.779) 1.160 6.627 ( 1.290 2.235 0.370) 2.607 6.629 ( 0.583 1.010 -0.346) 1.216 7.344 ( 0.695 1.204 -0.493) 1.475 7.390 ( 0.413 0.716 0.579) 1.009 7.632 ( 2.834 4.908 -0.270) 5.673 7.709 ( 2.910 5.040 0.515) 5.842 7.950 ( 2.192 3.796 1.337) 4.583 8.005 ( 3.929 6.806 -1.404) 7.983 8.611 ( 2.510 4.347 -0.417) 5.037 8.621 ( 1.850 3.204 0.414) 3.723 8.774 ( -1.627 -2.819 -3.033) 4.449 8.790 ( -2.289 -3.965 2.899) 5.419 9.508 ( -9.582 -16.596 -0.787) 19.180 9.549 ( -9.557 -16.554 0.823) 19.132 10.922 ( -0.688 -1.192 0.647) 1.521 10.951 ( -0.682 -1.181 -0.702) 1.534 13.065 ( 0.841 1.457 0.236) 1.699 13.075 ( 0.918 1.590 -0.193) 1.846 16.601 ( -0.010 -0.018 -1.531) 1.531 16.605 ( 0.932 1.614 2.099) 2.807 16.606 ( 0.214 0.371 -1.335) 1.402 16.659 ( 0.317 0.549 -2.527) 2.605 16.711 ( 0.964 1.670 2.086) 2.841 16.721 ( 0.851 1.475 1.580) 2.323 17.015 ( 3.811 6.601 -0.970) 7.684 17.020 ( 4.047 7.010 0.297) 8.100 17.438 ( 0.499 0.864 4.887) 4.987 17.454 ( 0.142 0.245 -4.659) 4.668 ======================= Grid point 226 (42/43) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 1.493 3.940 -0.180) 4.217 0.704 ( 0.889 3.453 0.188) 3.570 0.902 ( -0.143 2.172 0.149) 2.182 0.910 ( -0.072 2.155 -0.140) 2.161 1.044 ( 0.319 -1.335 0.010) 1.373 1.047 ( 0.244 -1.404 -0.020) 1.425 2.007 ( 3.131 10.541 1.515) 11.100 2.166 ( 2.949 12.315 -1.476) 12.749 2.502 ( -5.001 9.455 -1.988) 10.879 2.579 ( -2.358 17.308 1.983) 17.580 2.747 ( -2.595 -9.297 -1.684) 9.798 2.862 ( -6.425 -1.717 1.672) 6.857 3.230 ( 8.862 1.696 0.816) 9.060 3.237 ( 6.585 3.844 -0.618) 7.650 3.629 ( -0.305 -10.551 0.581) 10.572 3.654 ( 0.683 -11.145 -0.593) 11.182 4.201 ( 0.088 1.055 -0.712) 1.276 4.208 ( -0.412 -0.492 0.630) 0.899 4.315 ( -2.142 -6.298 0.408) 6.665 4.354 ( -2.700 -6.488 -0.701) 7.062 4.582 ( 4.313 11.137 0.272) 11.946 4.604 ( 5.569 10.591 -0.113) 11.966 4.939 ( -3.000 -1.758 -0.653) 3.538 4.946 ( -2.892 -2.654 0.719) 3.991 5.124 ( 0.559 -4.828 0.728) 4.915 5.162 ( -0.009 -5.900 -0.941) 5.974 5.576 ( 2.858 -4.361 -0.319) 5.224 5.634 ( 1.796 -3.037 0.165) 3.532 5.677 ( -0.958 -1.682 0.383) 1.973 5.678 ( -0.694 -2.340 -0.141) 2.445 6.489 ( 0.176 0.634 1.373) 1.523 6.498 ( 0.204 0.621 -1.300) 1.455 6.656 ( -0.359 2.868 -0.443) 2.924 6.667 ( -0.395 2.859 0.360) 2.909 7.352 ( -2.137 3.727 -0.277) 4.306 7.393 ( -1.095 1.982 0.247) 2.278 7.752 ( 1.902 6.331 0.269) 6.616 7.808 ( 0.267 4.736 0.228) 4.749 8.005 ( 2.213 -0.496 0.718) 2.378 8.096 ( 0.729 1.910 -1.070) 2.308 8.687 ( -1.386 1.791 0.601) 2.343 8.692 ( 0.020 1.939 -0.496) 2.002 8.723 ( 1.075 -0.004 0.430) 1.158 8.755 ( 2.326 1.944 -0.543) 3.080 9.219 ( -3.872 -11.050 -0.325) 11.713 9.244 ( -5.314 -11.861 0.372) 13.002 10.908 ( 0.047 -0.518 0.178) 0.549 10.929 ( -0.228 -1.108 -0.193) 1.147 13.091 ( 0.183 1.263 0.208) 1.293 13.100 ( 0.114 1.031 -0.150) 1.048 16.602 ( -0.160 0.698 -1.627) 1.777 16.607 ( -0.522 0.522 -1.553) 1.720 16.636 ( 0.115 2.261 2.007) 3.025 16.660 ( -1.125 0.788 -0.616) 1.505 16.721 ( 0.617 -0.491 -0.320) 0.851 16.764 ( 2.739 -2.252 2.480) 4.327 17.118 ( -1.681 8.764 -1.026) 8.983 17.146 ( -0.063 7.728 0.476) 7.743 17.434 ( 1.746 -4.809 -0.915) 5.197 17.440 ( 1.904 -4.825 1.013) 5.285 ======================= Grid point 244 (43/43) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 8.58e-05 8.58e-05 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -0.114 -0.197 0.029) 0.230 0.741 ( 0.114 0.197 0.029) 0.230 0.931 ( -0.000 -0.000 0.126) 0.126 0.939 ( -0.000 -0.000 -0.131) 0.131 1.025 ( -0.046 -0.080 -0.003) 0.093 1.025 ( 0.046 0.080 -0.003) 0.093 2.164 ( -0.000 -0.000 2.093) 2.093 2.371 ( 0.000 0.000 -2.527) 2.527 2.492 ( -1.157 -2.003 -0.404) 2.348 2.492 ( 1.157 2.003 -0.404) 2.348 2.912 ( -1.909 -3.307 0.520) 3.854 2.912 ( 1.909 3.307 0.520) 3.854 3.301 ( -0.000 -0.000 2.872) 2.872 3.359 ( -0.000 -0.000 -2.436) 2.436 3.436 ( -0.090 -0.156 0.001) 0.180 3.436 ( 0.090 0.156 0.001) 0.180 4.211 ( -1.102 -1.909 0.573) 2.278 4.211 ( 1.102 1.909 0.573) 2.278 4.246 ( -1.594 -2.761 -0.774) 3.281 4.246 ( 1.594 2.761 -0.774) 3.281 4.736 ( -0.263 -0.456 0.135) 0.543 4.736 ( 0.263 0.456 0.135) 0.543 4.896 ( 0.000 0.000 0.574) 0.574 4.927 ( 0.000 0.000 -0.553) 0.553 5.065 ( -0.599 -1.038 -0.140) 1.207 5.065 ( 0.599 1.038 -0.140) 1.207 5.519 ( -0.000 -0.000 -0.096) 0.096 5.582 ( -0.000 -0.000 -0.016) 0.016 5.666 ( -0.053 -0.092 0.091) 0.140 5.666 ( 0.053 0.092 0.091) 0.140 6.497 ( -0.000 -0.000 1.703) 1.703 6.506 ( -0.000 -0.000 -1.599) 1.599 6.695 ( -0.199 -0.345 -0.065) 0.404 6.695 ( 0.199 0.345 -0.065) 0.404 7.401 ( -0.481 -0.834 -0.061) 0.964 7.401 ( 0.481 0.834 -0.061) 0.964 7.891 ( -0.963 -1.668 0.211) 1.938 7.891 ( 0.963 1.668 0.211) 1.938 7.940 ( 0.000 0.000 0.810) 0.810 8.080 ( 0.000 0.000 -0.791) 0.791 8.699 ( -0.105 -0.183 -0.098) 0.232 8.699 ( 0.105 0.183 -0.098) 0.232 8.763 ( 0.000 0.000 -0.315) 0.315 8.831 ( 0.000 0.000 0.323) 0.323 9.074 ( -0.159 -0.276 0.018) 0.319 9.074 ( 0.159 0.275 0.018) 0.319 10.909 ( -0.299 -0.517 -0.003) 0.597 10.909 ( 0.299 0.517 -0.003) 0.597 13.109 ( -0.137 -0.237 0.035) 0.275 13.109 ( 0.137 0.237 0.035) 0.275 16.611 ( -0.068 -0.118 -1.610) 1.616 16.611 ( 0.068 0.118 -1.610) 1.616 16.668 ( -0.000 -0.000 -3.028) 3.028 16.677 ( 0.000 0.000 3.184) 3.184 16.720 ( -0.496 -0.860 1.646) 1.922 16.720 ( 0.496 0.860 1.646) 1.922 17.289 ( -0.204 -0.354 -0.080) 0.416 17.289 ( 0.204 0.354 -0.080) 0.416 17.305 ( -0.000 -0.000 -3.773) 3.773 17.327 ( 0.000 0.000 3.610) 3.610 =================== 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 3/19440 10.0 0.958 0.958 2.380 -0.000 -0.000 0.000 3/19440 20.0 0.592 0.592 0.743 -0.000 -0.000 0.000 3/19440 30.0 0.539 0.539 0.431 -0.000 -0.000 0.000 3/19440 40.0 0.497 0.497 0.303 -0.000 -0.000 0.000 3/19440 50.0 0.458 0.458 0.234 -0.000 -0.000 0.000 3/19440 60.0 0.426 0.426 0.191 -0.000 -0.000 0.000 3/19440 70.0 0.404 0.404 0.163 -0.000 -0.000 0.000 3/19440 80.0 0.389 0.389 0.143 -0.000 -0.000 0.000 3/19440 90.0 0.378 0.378 0.129 -0.000 -0.000 0.000 3/19440 100.0 0.369 0.369 0.118 -0.000 -0.000 0.000 3/19440 110.0 0.362 0.362 0.109 -0.000 -0.000 0.000 3/19440 120.0 0.354 0.354 0.102 -0.000 -0.000 0.000 3/19440 130.0 0.347 0.347 0.096 -0.000 -0.000 0.000 3/19440 140.0 0.339 0.339 0.091 -0.000 -0.000 0.000 3/19440 150.0 0.331 0.331 0.086 -0.000 -0.000 0.000 3/19440 160.0 0.323 0.323 0.083 -0.000 -0.000 0.000 3/19440 170.0 0.315 0.315 0.079 -0.000 -0.000 0.000 3/19440 180.0 0.307 0.307 0.076 -0.000 -0.000 0.000 3/19440 190.0 0.300 0.300 0.073 -0.000 -0.000 0.000 3/19440 200.0 0.292 0.292 0.070 -0.000 -0.000 0.000 3/19440 210.0 0.284 0.284 0.068 -0.000 -0.000 0.000 3/19440 220.0 0.277 0.277 0.066 -0.000 -0.000 0.000 3/19440 230.0 0.270 0.270 0.064 -0.000 -0.000 0.000 3/19440 240.0 0.263 0.263 0.062 -0.000 -0.000 0.000 3/19440 250.0 0.256 0.256 0.060 -0.000 -0.000 0.000 3/19440 260.0 0.249 0.249 0.058 -0.000 -0.000 0.000 3/19440 270.0 0.243 0.243 0.056 -0.000 -0.000 0.000 3/19440 280.0 0.237 0.237 0.055 -0.000 -0.000 0.000 3/19440 290.0 0.231 0.231 0.053 -0.000 -0.000 0.000 3/19440 300.0 0.225 0.225 0.052 -0.000 -0.000 0.000 3/19440 310.0 0.220 0.220 0.050 -0.000 -0.000 0.000 3/19440 320.0 0.215 0.215 0.049 -0.000 -0.000 0.000 3/19440 330.0 0.210 0.210 0.048 -0.000 -0.000 0.000 3/19440 340.0 0.205 0.205 0.047 -0.000 -0.000 0.000 3/19440 350.0 0.200 0.200 0.046 -0.000 -0.000 0.000 3/19440 360.0 0.196 0.196 0.045 -0.000 -0.000 0.000 3/19440 370.0 0.192 0.192 0.044 -0.000 -0.000 0.000 3/19440 380.0 0.188 0.188 0.043 -0.000 -0.000 0.000 3/19440 390.0 0.184 0.184 0.042 -0.000 -0.000 0.000 3/19440 400.0 0.180 0.180 0.041 -0.000 -0.000 0.000 3/19440 410.0 0.176 0.176 0.040 -0.000 -0.000 0.000 3/19440 420.0 0.173 0.173 0.039 -0.000 -0.000 0.000 3/19440 430.0 0.169 0.169 0.038 -0.000 -0.000 0.000 3/19440 440.0 0.166 0.166 0.038 -0.000 -0.000 0.000 3/19440 450.0 0.163 0.163 0.037 -0.000 -0.000 0.000 3/19440 460.0 0.160 0.160 0.036 -0.000 -0.000 0.000 3/19440 470.0 0.157 0.157 0.035 -0.000 -0.000 0.000 3/19440 480.0 0.154 0.154 0.035 -0.000 -0.000 0.000 3/19440 490.0 0.151 0.151 0.034 -0.000 -0.000 0.000 3/19440 500.0 0.148 0.148 0.034 -0.000 -0.000 0.000 3/19440 510.0 0.146 0.146 0.033 -0.000 -0.000 0.000 3/19440 520.0 0.143 0.143 0.032 -0.000 -0.000 0.000 3/19440 530.0 0.141 0.141 0.032 -0.000 -0.000 0.000 3/19440 540.0 0.138 0.138 0.031 -0.000 -0.000 0.000 3/19440 550.0 0.136 0.136 0.031 -0.000 -0.000 0.000 3/19440 560.0 0.134 0.134 0.030 -0.000 -0.000 0.000 3/19440 570.0 0.132 0.132 0.030 -0.000 -0.000 0.000 3/19440 580.0 0.130 0.130 0.029 -0.000 -0.000 0.000 3/19440 590.0 0.128 0.128 0.029 -0.000 -0.000 0.000 3/19440 600.0 0.126 0.126 0.028 -0.000 -0.000 0.000 3/19440 610.0 0.124 0.124 0.028 -0.000 -0.000 0.000 3/19440 620.0 0.122 0.122 0.028 -0.000 -0.000 0.000 3/19440 630.0 0.120 0.120 0.027 -0.000 -0.000 0.000 3/19440 640.0 0.118 0.118 0.027 -0.000 -0.000 0.000 3/19440 650.0 0.117 0.117 0.026 -0.000 -0.000 0.000 3/19440 660.0 0.115 0.115 0.026 -0.000 -0.000 0.000 3/19440 670.0 0.114 0.114 0.026 -0.000 -0.000 0.000 3/19440 680.0 0.112 0.112 0.025 -0.000 -0.000 0.000 3/19440 690.0 0.110 0.110 0.025 -0.000 -0.000 0.000 3/19440 700.0 0.109 0.109 0.025 -0.000 -0.000 0.000 3/19440 710.0 0.108 0.108 0.024 -0.000 -0.000 0.000 3/19440 720.0 0.106 0.106 0.024 -0.000 -0.000 0.000 3/19440 730.0 0.105 0.105 0.024 -0.000 -0.000 0.000 3/19440 740.0 0.103 0.103 0.023 -0.000 -0.000 0.000 3/19440 750.0 0.102 0.102 0.023 -0.000 -0.000 0.000 3/19440 760.0 0.101 0.101 0.023 -0.000 -0.000 0.000 3/19440 770.0 0.100 0.100 0.022 -0.000 -0.000 0.000 3/19440 780.0 0.098 0.098 0.022 -0.000 -0.000 0.000 3/19440 790.0 0.097 0.097 0.022 -0.000 -0.000 0.000 3/19440 800.0 0.096 0.096 0.022 -0.000 -0.000 0.000 3/19440 810.0 0.095 0.095 0.021 -0.000 -0.000 0.000 3/19440 820.0 0.094 0.094 0.021 -0.000 -0.000 0.000 3/19440 830.0 0.093 0.093 0.021 -0.000 -0.000 0.000 3/19440 840.0 0.092 0.092 0.021 -0.000 -0.000 0.000 3/19440 850.0 0.091 0.091 0.020 -0.000 -0.000 0.000 3/19440 860.0 0.090 0.090 0.020 -0.000 -0.000 0.000 3/19440 870.0 0.089 0.089 0.020 -0.000 -0.000 0.000 3/19440 880.0 0.088 0.088 0.020 -0.000 -0.000 0.000 3/19440 890.0 0.087 0.087 0.020 -0.000 -0.000 0.000 3/19440 900.0 0.086 0.086 0.019 -0.000 -0.000 0.000 3/19440 910.0 0.085 0.085 0.019 -0.000 -0.000 0.000 3/19440 920.0 0.084 0.084 0.019 -0.000 -0.000 0.000 3/19440 930.0 0.083 0.083 0.019 -0.000 -0.000 0.000 3/19440 940.0 0.082 0.082 0.019 -0.000 -0.000 0.000 3/19440 950.0 0.081 0.081 0.018 -0.000 -0.000 0.000 3/19440 960.0 0.081 0.081 0.018 -0.000 -0.000 0.000 3/19440 970.0 0.080 0.080 0.018 -0.000 -0.000 0.000 3/19440 980.0 0.079 0.079 0.018 -0.000 -0.000 0.000 3/19440 990.0 0.078 0.078 0.018 -0.000 -0.000 0.000 3/19440 1000.0 0.078 0.078 0.017 -0.000 -0.000 0.000 3/19440 Thermal conductivity related properties were written into "kappa-m994.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:58:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|