----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:16:49]------------------------- 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: P4/mnc (128) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.786138279999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.786138279999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.634996210000001 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 2 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 *3 In 0.86041563568957 0.63958436431043 0.75000000000000 114.818 4 In 0.86041563568957 0.63958436431043 0.25000000000000 114.818 5 In 0.63958436431043 0.13958436431043 0.75000000000000 114.818 6 In 0.63958436431043 0.13958436431043 0.25000000000000 114.818 7 In 0.13958436431043 0.36041563568957 0.25000000000000 114.818 8 In 0.13958436431043 0.36041563568957 0.75000000000000 114.818 9 In 0.36041563568957 0.86041563568957 0.25000000000000 114.818 10 In 0.36041563568957 0.86041563568957 0.75000000000000 114.818 *11 I 0.84769473904885 0.31019219193352 0.00000000000000 126.904 12 I 0.15230526095115 0.68980780806648 0.00000000000000 126.904 13 I 0.68980780806648 0.84769473904885 0.00000000000000 126.904 *14 I 0.00000000000000 0.00000000000000 0.29565953250031 126.904 15 I 0.18980780806648 0.65230526095115 0.50000000000000 126.904 16 I 0.65230526095115 0.81019219193352 0.50000000000000 126.904 17 I 0.00000000000000 0.00000000000000 0.70434046749969 126.904 18 I 0.50000000000000 0.50000000000000 0.20434046749969 126.904 19 I 0.81019219193352 0.34769473904885 0.50000000000000 126.904 20 I 0.34769473904885 0.18980780806648 0.50000000000000 126.904 21 I 0.50000000000000 0.50000000000000 0.79565953250031 126.904 22 I 0.31019219193352 0.15230526095115 0.00000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.786138279999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.786138279999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.634996210000001 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 2 *3 In 0.86041563568957 0.63958436431043 0.75000000000000 114.818 > 3 4 In 0.86041563568957 0.63958436431043 0.25000000000000 114.818 > 4 5 In 0.63958436431043 0.13958436431043 0.75000000000000 114.818 > 5 6 In 0.63958436431043 0.13958436431043 0.25000000000000 114.818 > 6 7 In 0.13958436431043 0.36041563568957 0.25000000000000 114.818 > 7 8 In 0.13958436431043 0.36041563568957 0.75000000000000 114.818 > 8 9 In 0.36041563568957 0.86041563568957 0.25000000000000 114.818 > 9 10 In 0.36041563568957 0.86041563568957 0.75000000000000 114.818 > 10 *11 I 0.84769473904885 0.31019219193352 0.00000000000000 126.904 > 11 12 I 0.15230526095115 0.68980780806648 0.00000000000000 126.904 > 12 13 I 0.68980780806648 0.84769473904885 0.00000000000000 126.904 > 13 *14 I 0.00000000000000 0.00000000000000 0.29565953250031 126.904 > 14 15 I 0.18980780806648 0.65230526095115 0.50000000000000 126.904 > 15 16 I 0.65230526095115 0.81019219193352 0.50000000000000 126.904 > 16 17 I 0.00000000000000 0.00000000000000 0.70434046749969 126.904 > 17 18 I 0.50000000000000 0.50000000000000 0.20434046749969 126.904 > 18 19 I 0.81019219193352 0.34769473904885 0.50000000000000 126.904 > 19 20 I 0.34769473904885 0.18980780806648 0.50000000000000 126.904 > 20 21 I 0.50000000000000 0.50000000000000 0.79565953250031 126.904 > 21 22 I 0.31019219193352 0.15230526095115 0.00000000000000 126.904 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.572276559999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.572276559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.634996210000001 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 5 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 2 6 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 2 7 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 2 8 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 2 *9 In 0.43020781784479 0.31979218215521 0.75000000000000 114.818 > 3 10 In 0.93020781784479 0.31979218215521 0.75000000000000 114.818 > 3 11 In 0.43020781784479 0.81979218215521 0.75000000000000 114.818 > 3 12 In 0.93020781784479 0.81979218215521 0.75000000000000 114.818 > 3 13 In 0.43020781784479 0.31979218215521 0.25000000000000 114.818 > 4 14 In 0.93020781784479 0.31979218215521 0.25000000000000 114.818 > 4 15 In 0.43020781784479 0.81979218215521 0.25000000000000 114.818 > 4 16 In 0.93020781784479 0.81979218215521 0.25000000000000 114.818 > 4 17 In 0.31979218215521 0.06979218215521 0.75000000000000 114.818 > 5 18 In 0.81979218215521 0.06979218215521 0.75000000000000 114.818 > 5 19 In 0.31979218215521 0.56979218215521 0.75000000000000 114.818 > 5 20 In 0.81979218215521 0.56979218215521 0.75000000000000 114.818 > 5 21 In 0.31979218215521 0.06979218215521 0.25000000000000 114.818 > 6 22 In 0.81979218215521 0.06979218215521 0.25000000000000 114.818 > 6 23 In 0.31979218215521 0.56979218215521 0.25000000000000 114.818 > 6 24 In 0.81979218215521 0.56979218215521 0.25000000000000 114.818 > 6 25 In 0.06979218215521 0.18020781784479 0.25000000000000 114.818 > 7 26 In 0.56979218215521 0.18020781784479 0.25000000000000 114.818 > 7 27 In 0.06979218215521 0.68020781784479 0.25000000000000 114.818 > 7 28 In 0.56979218215521 0.68020781784479 0.25000000000000 114.818 > 7 29 In 0.06979218215521 0.18020781784479 0.75000000000000 114.818 > 8 30 In 0.56979218215521 0.18020781784479 0.75000000000000 114.818 > 8 31 In 0.06979218215521 0.68020781784479 0.75000000000000 114.818 > 8 32 In 0.56979218215521 0.68020781784479 0.75000000000000 114.818 > 8 33 In 0.18020781784479 0.43020781784479 0.25000000000000 114.818 > 9 34 In 0.68020781784479 0.43020781784479 0.25000000000000 114.818 > 9 35 In 0.18020781784479 0.93020781784479 0.25000000000000 114.818 > 9 36 In 0.68020781784479 0.93020781784479 0.25000000000000 114.818 > 9 37 In 0.18020781784479 0.43020781784479 0.75000000000000 114.818 > 10 38 In 0.68020781784479 0.43020781784479 0.75000000000000 114.818 > 10 39 In 0.18020781784479 0.93020781784479 0.75000000000000 114.818 > 10 40 In 0.68020781784479 0.93020781784479 0.75000000000000 114.818 > 10 *41 I 0.42384736952442 0.15509609596676 0.00000000000000 126.904 > 11 42 I 0.92384736952442 0.15509609596676 0.00000000000000 126.904 > 11 43 I 0.42384736952442 0.65509609596676 0.00000000000000 126.904 > 11 44 I 0.92384736952442 0.65509609596676 0.00000000000000 126.904 > 11 45 I 0.07615263047558 0.34490390403324 0.00000000000000 126.904 > 12 46 I 0.57615263047558 0.34490390403324 0.00000000000000 126.904 > 12 47 I 0.07615263047558 0.84490390403324 0.00000000000000 126.904 > 12 48 I 0.57615263047558 0.84490390403324 0.00000000000000 126.904 > 12 49 I 0.34490390403324 0.42384736952442 0.00000000000000 126.904 > 13 50 I 0.84490390403324 0.42384736952442 0.00000000000000 126.904 > 13 51 I 0.34490390403324 0.92384736952442 0.00000000000000 126.904 > 13 52 I 0.84490390403324 0.92384736952442 0.00000000000000 126.904 > 13 *53 I 0.00000000000000 0.00000000000000 0.29565953250031 126.904 > 14 54 I 0.50000000000000 0.00000000000000 0.29565953250031 126.904 > 14 55 I 0.00000000000000 0.50000000000000 0.29565953250031 126.904 > 14 56 I 0.50000000000000 0.50000000000000 0.29565953250031 126.904 > 14 57 I 0.09490390403324 0.32615263047558 0.50000000000000 126.904 > 15 58 I 0.59490390403324 0.32615263047558 0.50000000000000 126.904 > 15 59 I 0.09490390403324 0.82615263047558 0.50000000000000 126.904 > 15 60 I 0.59490390403324 0.82615263047558 0.50000000000000 126.904 > 15 61 I 0.32615263047558 0.40509609596676 0.50000000000000 126.904 > 16 62 I 0.82615263047558 0.40509609596676 0.50000000000000 126.904 > 16 63 I 0.32615263047558 0.90509609596676 0.50000000000000 126.904 > 16 64 I 0.82615263047558 0.90509609596676 0.50000000000000 126.904 > 16 65 I 0.00000000000000 0.00000000000000 0.70434046749969 126.904 > 17 66 I 0.50000000000000 0.00000000000000 0.70434046749969 126.904 > 17 67 I 0.00000000000000 0.50000000000000 0.70434046749969 126.904 > 17 68 I 0.50000000000000 0.50000000000000 0.70434046749969 126.904 > 17 69 I 0.25000000000000 0.25000000000000 0.20434046749969 126.904 > 18 70 I 0.75000000000000 0.25000000000000 0.20434046749969 126.904 > 18 71 I 0.25000000000000 0.75000000000000 0.20434046749969 126.904 > 18 72 I 0.75000000000000 0.75000000000000 0.20434046749969 126.904 > 18 73 I 0.40509609596676 0.17384736952442 0.50000000000000 126.904 > 19 74 I 0.90509609596676 0.17384736952442 0.50000000000000 126.904 > 19 75 I 0.40509609596676 0.67384736952442 0.50000000000000 126.904 > 19 76 I 0.90509609596676 0.67384736952442 0.50000000000000 126.904 > 19 77 I 0.17384736952442 0.09490390403324 0.50000000000000 126.904 > 20 78 I 0.67384736952442 0.09490390403324 0.50000000000000 126.904 > 20 79 I 0.17384736952442 0.59490390403324 0.50000000000000 126.904 > 20 80 I 0.67384736952442 0.59490390403324 0.50000000000000 126.904 > 20 81 I 0.25000000000000 0.25000000000000 0.79565953250031 126.904 > 21 82 I 0.75000000000000 0.25000000000000 0.79565953250031 126.904 > 21 83 I 0.25000000000000 0.75000000000000 0.79565953250031 126.904 > 21 84 I 0.75000000000000 0.75000000000000 0.79565953250031 126.904 > 21 85 I 0.15509609596676 0.07615263047558 0.00000000000000 126.904 > 22 86 I 0.65509609596676 0.07615263047558 0.00000000000000 126.904 > 22 87 I 0.15509609596676 0.57615263047558 0.00000000000000 126.904 > 22 88 I 0.65509609596676 0.57615263047558 0.00000000000000 126.904 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.3873574 0.0000000 0.0000000 0.0000000 10.3873574 0.0000000 0.0000000 0.0000000 8.9833527 -------------------------- Born effective charges -------------------------- 1 Cd 2.8412007 -0.0667499 0.0000000 0.0667499 2.8412007 0.0000000 0.0000000 0.0000000 2.5363446 2 Cd 2.8412007 0.0667499 0.0000000 -0.0667499 2.8412007 0.0000000 0.0000000 0.0000000 2.5363446 3 In 2.5779440 0.3013390 0.2473396 0.3013390 2.5779440 0.2473396 0.2787749 0.2787749 2.5049181 4 In 2.5779440 0.3013390 -0.2473396 0.3013390 2.5779440 -0.2473396 -0.2787749 -0.2787749 2.5049181 5 In 2.5779440 -0.3013390 0.2473396 -0.3013390 2.5779440 -0.2473396 0.2787749 -0.2787749 2.5049181 6 In 2.5779440 -0.3013390 -0.2473396 -0.3013390 2.5779440 0.2473396 -0.2787749 0.2787749 2.5049181 7 In 2.5779440 0.3013390 0.2473396 0.3013390 2.5779440 0.2473396 0.2787749 0.2787749 2.5049181 8 In 2.5779440 0.3013390 -0.2473396 0.3013390 2.5779440 -0.2473396 -0.2787749 -0.2787749 2.5049181 9 In 2.5779440 -0.3013390 0.2473396 -0.3013390 2.5779440 -0.2473396 0.2787749 -0.2787749 2.5049181 10 In 2.5779440 -0.3013390 -0.2473396 -0.3013390 2.5779440 0.2473396 -0.2787749 0.2787749 2.5049181 11 I -2.0737870 -0.4177337 0.0000000 -0.2593128 -1.9479518 0.0000000 0.0000000 0.0000000 -2.5174902 12 I -2.0737870 -0.4177337 0.0000000 -0.2593128 -1.9479518 0.0000000 0.0000000 0.0000000 -2.5174902 13 I -1.9479518 0.2593128 0.0000000 0.4177337 -2.0737870 0.0000000 0.0000000 0.0000000 -2.5174902 14 I -2.5547496 0.0873307 0.0000000 -0.0873307 -2.5547496 0.0000000 0.0000000 0.0000000 -1.2430281 15 I -1.9479518 -0.2593128 0.0000000 -0.4177337 -2.0737870 0.0000000 0.0000000 0.0000000 -2.5174902 16 I -2.0737870 0.4177337 0.0000000 0.2593128 -1.9479518 0.0000000 0.0000000 0.0000000 -2.5174902 17 I -2.5547496 0.0873307 0.0000000 -0.0873307 -2.5547496 0.0000000 0.0000000 0.0000000 -1.2430281 18 I -2.5547496 -0.0873307 0.0000000 0.0873307 -2.5547496 0.0000000 0.0000000 0.0000000 -1.2430281 19 I -1.9479518 -0.2593128 0.0000000 -0.4177337 -2.0737870 0.0000000 0.0000000 0.0000000 -2.5174902 20 I -2.0737870 0.4177337 0.0000000 0.2593128 -1.9479518 0.0000000 0.0000000 0.0000000 -2.5174902 21 I -2.5547496 -0.0873307 0.0000000 0.0873307 -2.5547496 0.0000000 0.0000000 0.0000000 -1.2430281 22 I -1.9479518 0.2593128 0.0000000 0.4177337 -2.0737870 0.0000000 0.0000000 0.0000000 -2.5174902 ---------------------------------------------------------------------------- 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: 264/264 Permutation basis: 8976/8976 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 614 Number of blocks in projector: 614 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 184 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 173 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 159 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 98 Use standard eigh solver. Tree of FC basis block matrices: - (614, 598), data: False |-- (98, 94), data: True |-- (159, 154), data: True |-- (173, 168), data: True |-- (184, 182), data: True ----- Solver_atoms: 1 -- 88 / 88 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.420 Solver_block: 200 / 240 - Time: 0.419 Solver_block: 240 / 240 - Time: 0.203 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.052 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 264/264 Permutation basis: 8976/8976 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 614 Number of blocks in projector: 614 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 184 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 173 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 159 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 98 Use standard eigh solver. Tree of FC basis block matrices: - (614, 598), data: False |-- (98, 94), data: True |-- (159, 154), data: True |-- (173, 168), data: True |-- (184, 182), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 20:16:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:16:58]------------------------- 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: P4/mnc (128) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.786138279999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.786138279999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.634996210000001 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 2 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 3 In 0.86041563568957 0.63958436431043 0.75000000000000 114.818 4 In 0.86041563568957 0.63958436431043 0.25000000000000 114.818 5 In 0.63958436431043 0.13958436431043 0.75000000000000 114.818 6 In 0.63958436431043 0.13958436431043 0.25000000000000 114.818 7 In 0.13958436431043 0.36041563568957 0.25000000000000 114.818 8 In 0.13958436431043 0.36041563568957 0.75000000000000 114.818 9 In 0.36041563568957 0.86041563568957 0.25000000000000 114.818 10 In 0.36041563568957 0.86041563568957 0.75000000000000 114.818 11 I 0.84769473904885 0.31019219193352 0.00000000000000 126.904 12 I 0.15230526095115 0.68980780806648 0.00000000000000 126.904 13 I 0.68980780806648 0.84769473904885 0.00000000000000 126.904 14 I 0.00000000000000 0.00000000000000 0.29565953250031 126.904 15 I 0.18980780806648 0.65230526095115 0.50000000000000 126.904 16 I 0.65230526095115 0.81019219193352 0.50000000000000 126.904 17 I 0.00000000000000 0.00000000000000 0.70434046749969 126.904 18 I 0.50000000000000 0.50000000000000 0.20434046749969 126.904 19 I 0.81019219193352 0.34769473904885 0.50000000000000 126.904 20 I 0.34769473904885 0.18980780806648 0.50000000000000 126.904 21 I 0.50000000000000 0.50000000000000 0.79565953250031 126.904 22 I 0.31019219193352 0.15230526095115 0.00000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.572276559999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.572276559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.634996210000001 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 5 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 5 6 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 5 7 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 5 8 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 5 9 In 0.43020781784479 0.31979218215521 0.75000000000000 114.818 > 9 10 In 0.93020781784479 0.31979218215521 0.75000000000000 114.818 > 9 11 In 0.43020781784479 0.81979218215521 0.75000000000000 114.818 > 9 12 In 0.93020781784479 0.81979218215521 0.75000000000000 114.818 > 9 13 In 0.43020781784479 0.31979218215521 0.25000000000000 114.818 > 13 14 In 0.93020781784479 0.31979218215521 0.25000000000000 114.818 > 13 15 In 0.43020781784479 0.81979218215521 0.25000000000000 114.818 > 13 16 In 0.93020781784479 0.81979218215521 0.25000000000000 114.818 > 13 17 In 0.31979218215521 0.06979218215521 0.75000000000000 114.818 > 17 18 In 0.81979218215521 0.06979218215521 0.75000000000000 114.818 > 17 19 In 0.31979218215521 0.56979218215521 0.75000000000000 114.818 > 17 20 In 0.81979218215521 0.56979218215521 0.75000000000000 114.818 > 17 21 In 0.31979218215521 0.06979218215521 0.25000000000000 114.818 > 21 22 In 0.81979218215521 0.06979218215521 0.25000000000000 114.818 > 21 23 In 0.31979218215521 0.56979218215521 0.25000000000000 114.818 > 21 24 In 0.81979218215521 0.56979218215521 0.25000000000000 114.818 > 21 25 In 0.06979218215521 0.18020781784479 0.25000000000000 114.818 > 25 26 In 0.56979218215521 0.18020781784479 0.25000000000000 114.818 > 25 27 In 0.06979218215521 0.68020781784479 0.25000000000000 114.818 > 25 28 In 0.56979218215521 0.68020781784479 0.25000000000000 114.818 > 25 29 In 0.06979218215521 0.18020781784479 0.75000000000000 114.818 > 29 30 In 0.56979218215521 0.18020781784479 0.75000000000000 114.818 > 29 31 In 0.06979218215521 0.68020781784479 0.75000000000000 114.818 > 29 32 In 0.56979218215521 0.68020781784479 0.75000000000000 114.818 > 29 33 In 0.18020781784479 0.43020781784479 0.25000000000000 114.818 > 33 34 In 0.68020781784479 0.43020781784479 0.25000000000000 114.818 > 33 35 In 0.18020781784479 0.93020781784479 0.25000000000000 114.818 > 33 36 In 0.68020781784479 0.93020781784479 0.25000000000000 114.818 > 33 37 In 0.18020781784479 0.43020781784479 0.75000000000000 114.818 > 37 38 In 0.68020781784479 0.43020781784479 0.75000000000000 114.818 > 37 39 In 0.18020781784479 0.93020781784479 0.75000000000000 114.818 > 37 40 In 0.68020781784479 0.93020781784479 0.75000000000000 114.818 > 37 41 I 0.42384736952442 0.15509609596676 0.00000000000000 126.904 > 41 42 I 0.92384736952442 0.15509609596676 0.00000000000000 126.904 > 41 43 I 0.42384736952442 0.65509609596676 0.00000000000000 126.904 > 41 44 I 0.92384736952442 0.65509609596676 0.00000000000000 126.904 > 41 45 I 0.07615263047558 0.34490390403324 0.00000000000000 126.904 > 45 46 I 0.57615263047558 0.34490390403324 0.00000000000000 126.904 > 45 47 I 0.07615263047558 0.84490390403324 0.00000000000000 126.904 > 45 48 I 0.57615263047558 0.84490390403324 0.00000000000000 126.904 > 45 49 I 0.34490390403324 0.42384736952442 0.00000000000000 126.904 > 49 50 I 0.84490390403324 0.42384736952442 0.00000000000000 126.904 > 49 51 I 0.34490390403324 0.92384736952442 0.00000000000000 126.904 > 49 52 I 0.84490390403324 0.92384736952442 0.00000000000000 126.904 > 49 53 I 0.00000000000000 0.00000000000000 0.29565953250031 126.904 > 53 54 I 0.50000000000000 0.00000000000000 0.29565953250031 126.904 > 53 55 I 0.00000000000000 0.50000000000000 0.29565953250031 126.904 > 53 56 I 0.50000000000000 0.50000000000000 0.29565953250031 126.904 > 53 57 I 0.09490390403324 0.32615263047558 0.50000000000000 126.904 > 57 58 I 0.59490390403324 0.32615263047558 0.50000000000000 126.904 > 57 59 I 0.09490390403324 0.82615263047558 0.50000000000000 126.904 > 57 60 I 0.59490390403324 0.82615263047558 0.50000000000000 126.904 > 57 61 I 0.32615263047558 0.40509609596676 0.50000000000000 126.904 > 61 62 I 0.82615263047558 0.40509609596676 0.50000000000000 126.904 > 61 63 I 0.32615263047558 0.90509609596676 0.50000000000000 126.904 > 61 64 I 0.82615263047558 0.90509609596676 0.50000000000000 126.904 > 61 65 I 0.00000000000000 0.00000000000000 0.70434046749969 126.904 > 65 66 I 0.50000000000000 0.00000000000000 0.70434046749969 126.904 > 65 67 I 0.00000000000000 0.50000000000000 0.70434046749969 126.904 > 65 68 I 0.50000000000000 0.50000000000000 0.70434046749969 126.904 > 65 69 I 0.25000000000000 0.25000000000000 0.20434046749969 126.904 > 69 70 I 0.75000000000000 0.25000000000000 0.20434046749969 126.904 > 69 71 I 0.25000000000000 0.75000000000000 0.20434046749969 126.904 > 69 72 I 0.75000000000000 0.75000000000000 0.20434046749969 126.904 > 69 73 I 0.40509609596676 0.17384736952442 0.50000000000000 126.904 > 73 74 I 0.90509609596676 0.17384736952442 0.50000000000000 126.904 > 73 75 I 0.40509609596676 0.67384736952442 0.50000000000000 126.904 > 73 76 I 0.90509609596676 0.67384736952442 0.50000000000000 126.904 > 73 77 I 0.17384736952442 0.09490390403324 0.50000000000000 126.904 > 77 78 I 0.67384736952442 0.09490390403324 0.50000000000000 126.904 > 77 79 I 0.17384736952442 0.59490390403324 0.50000000000000 126.904 > 77 80 I 0.67384736952442 0.59490390403324 0.50000000000000 126.904 > 77 81 I 0.25000000000000 0.25000000000000 0.79565953250031 126.904 > 81 82 I 0.75000000000000 0.25000000000000 0.79565953250031 126.904 > 81 83 I 0.25000000000000 0.75000000000000 0.79565953250031 126.904 > 81 84 I 0.75000000000000 0.75000000000000 0.79565953250031 126.904 > 81 85 I 0.15509609596676 0.07615263047558 0.00000000000000 126.904 > 85 86 I 0.65509609596676 0.07615263047558 0.00000000000000 126.904 > 85 87 I 0.15509609596676 0.57615263047558 0.00000000000000 126.904 > 85 88 I 0.65509609596676 0.57615263047558 0.00000000000000 126.904 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.3873574 0.0000000 0.0000000 0.0000000 10.3873574 0.0000000 0.0000000 0.0000000 8.9833527 -------------------------- Born effective charges -------------------------- 1 Cd 2.8412007 -0.0667499 0.0000000 0.0667499 2.8412007 0.0000000 0.0000000 0.0000000 2.5363446 2 Cd 2.8412007 0.0667499 0.0000000 -0.0667499 2.8412007 0.0000000 0.0000000 0.0000000 2.5363446 3 In 2.5779440 0.3013390 0.2473396 0.3013390 2.5779440 0.2473396 0.2787749 0.2787749 2.5049181 4 In 2.5779440 0.3013390 -0.2473396 0.3013390 2.5779440 -0.2473396 -0.2787749 -0.2787749 2.5049181 5 In 2.5779440 -0.3013390 0.2473396 -0.3013390 2.5779440 -0.2473396 0.2787749 -0.2787749 2.5049181 6 In 2.5779440 -0.3013390 -0.2473396 -0.3013390 2.5779440 0.2473396 -0.2787749 0.2787749 2.5049181 7 In 2.5779440 0.3013390 0.2473396 0.3013390 2.5779440 0.2473396 0.2787749 0.2787749 2.5049181 8 In 2.5779440 0.3013390 -0.2473396 0.3013390 2.5779440 -0.2473396 -0.2787749 -0.2787749 2.5049181 9 In 2.5779440 -0.3013390 0.2473396 -0.3013390 2.5779440 -0.2473396 0.2787749 -0.2787749 2.5049181 10 In 2.5779440 -0.3013390 -0.2473396 -0.3013390 2.5779440 0.2473396 -0.2787749 0.2787749 2.5049181 11 I -2.0737870 -0.4177337 0.0000000 -0.2593128 -1.9479518 0.0000000 0.0000000 0.0000000 -2.5174902 12 I -2.0737870 -0.4177337 0.0000000 -0.2593128 -1.9479518 0.0000000 0.0000000 0.0000000 -2.5174902 13 I -1.9479518 0.2593128 0.0000000 0.4177337 -2.0737870 0.0000000 0.0000000 0.0000000 -2.5174902 14 I -2.5547496 0.0873307 0.0000000 -0.0873307 -2.5547496 0.0000000 0.0000000 0.0000000 -1.2430281 15 I -1.9479518 -0.2593128 0.0000000 -0.4177337 -2.0737870 0.0000000 0.0000000 0.0000000 -2.5174902 16 I -2.0737870 0.4177337 0.0000000 0.2593128 -1.9479518 0.0000000 0.0000000 0.0000000 -2.5174902 17 I -2.5547496 0.0873307 0.0000000 -0.0873307 -2.5547496 0.0000000 0.0000000 0.0000000 -1.2430281 18 I -2.5547496 -0.0873307 0.0000000 0.0873307 -2.5547496 0.0000000 0.0000000 0.0000000 -1.2430281 19 I -1.9479518 -0.2593128 0.0000000 -0.4177337 -2.0737870 0.0000000 0.0000000 0.0000000 -2.5174902 20 I -2.0737870 0.4177337 0.0000000 0.2593128 -1.9479518 0.0000000 0.0000000 0.0000000 -2.5174902 21 I -2.5547496 -0.0873307 0.0000000 0.0873307 -2.5547496 0.0000000 0.0000000 0.0000000 -1.2430281 22 I -1.9479518 0.2593128 0.0000000 0.4177337 -2.0737870 0.0000000 0.0000000 0.0000000 -2.5174902 ---------------------------------------------------------------------------- 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[ 9, 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[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, 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: -0.00000002 (zzx) -0.00000002 (zzx) -0.00000002 (zxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (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 2026-01-08 20:17:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:17:07]------------------------- 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: P4/mnc (128) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.786138279999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.786138279999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.634996210000001 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 2 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 3 In 0.86041563568957 0.63958436431043 0.75000000000000 114.818 4 In 0.86041563568957 0.63958436431043 0.25000000000000 114.818 5 In 0.63958436431043 0.13958436431043 0.75000000000000 114.818 6 In 0.63958436431043 0.13958436431043 0.25000000000000 114.818 7 In 0.13958436431043 0.36041563568957 0.25000000000000 114.818 8 In 0.13958436431043 0.36041563568957 0.75000000000000 114.818 9 In 0.36041563568957 0.86041563568957 0.25000000000000 114.818 10 In 0.36041563568957 0.86041563568957 0.75000000000000 114.818 11 I 0.84769473904885 0.31019219193352 0.00000000000000 126.904 12 I 0.15230526095115 0.68980780806648 0.00000000000000 126.904 13 I 0.68980780806648 0.84769473904885 0.00000000000000 126.904 14 I 0.00000000000000 0.00000000000000 0.29565953250031 126.904 15 I 0.18980780806648 0.65230526095115 0.50000000000000 126.904 16 I 0.65230526095115 0.81019219193352 0.50000000000000 126.904 17 I 0.00000000000000 0.00000000000000 0.70434046749969 126.904 18 I 0.50000000000000 0.50000000000000 0.20434046749969 126.904 19 I 0.81019219193352 0.34769473904885 0.50000000000000 126.904 20 I 0.34769473904885 0.18980780806648 0.50000000000000 126.904 21 I 0.50000000000000 0.50000000000000 0.79565953250031 126.904 22 I 0.31019219193352 0.15230526095115 0.00000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.572276559999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.572276559999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.634996210000001 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 5 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 5 6 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 5 7 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 5 8 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 5 9 In 0.43020781784479 0.31979218215521 0.75000000000000 114.818 > 9 10 In 0.93020781784479 0.31979218215521 0.75000000000000 114.818 > 9 11 In 0.43020781784479 0.81979218215521 0.75000000000000 114.818 > 9 12 In 0.93020781784479 0.81979218215521 0.75000000000000 114.818 > 9 13 In 0.43020781784479 0.31979218215521 0.25000000000000 114.818 > 13 14 In 0.93020781784479 0.31979218215521 0.25000000000000 114.818 > 13 15 In 0.43020781784479 0.81979218215521 0.25000000000000 114.818 > 13 16 In 0.93020781784479 0.81979218215521 0.25000000000000 114.818 > 13 17 In 0.31979218215521 0.06979218215521 0.75000000000000 114.818 > 17 18 In 0.81979218215521 0.06979218215521 0.75000000000000 114.818 > 17 19 In 0.31979218215521 0.56979218215521 0.75000000000000 114.818 > 17 20 In 0.81979218215521 0.56979218215521 0.75000000000000 114.818 > 17 21 In 0.31979218215521 0.06979218215521 0.25000000000000 114.818 > 21 22 In 0.81979218215521 0.06979218215521 0.25000000000000 114.818 > 21 23 In 0.31979218215521 0.56979218215521 0.25000000000000 114.818 > 21 24 In 0.81979218215521 0.56979218215521 0.25000000000000 114.818 > 21 25 In 0.06979218215521 0.18020781784479 0.25000000000000 114.818 > 25 26 In 0.56979218215521 0.18020781784479 0.25000000000000 114.818 > 25 27 In 0.06979218215521 0.68020781784479 0.25000000000000 114.818 > 25 28 In 0.56979218215521 0.68020781784479 0.25000000000000 114.818 > 25 29 In 0.06979218215521 0.18020781784479 0.75000000000000 114.818 > 29 30 In 0.56979218215521 0.18020781784479 0.75000000000000 114.818 > 29 31 In 0.06979218215521 0.68020781784479 0.75000000000000 114.818 > 29 32 In 0.56979218215521 0.68020781784479 0.75000000000000 114.818 > 29 33 In 0.18020781784479 0.43020781784479 0.25000000000000 114.818 > 33 34 In 0.68020781784479 0.43020781784479 0.25000000000000 114.818 > 33 35 In 0.18020781784479 0.93020781784479 0.25000000000000 114.818 > 33 36 In 0.68020781784479 0.93020781784479 0.25000000000000 114.818 > 33 37 In 0.18020781784479 0.43020781784479 0.75000000000000 114.818 > 37 38 In 0.68020781784479 0.43020781784479 0.75000000000000 114.818 > 37 39 In 0.18020781784479 0.93020781784479 0.75000000000000 114.818 > 37 40 In 0.68020781784479 0.93020781784479 0.75000000000000 114.818 > 37 41 I 0.42384736952442 0.15509609596676 0.00000000000000 126.904 > 41 42 I 0.92384736952442 0.15509609596676 0.00000000000000 126.904 > 41 43 I 0.42384736952442 0.65509609596676 0.00000000000000 126.904 > 41 44 I 0.92384736952442 0.65509609596676 0.00000000000000 126.904 > 41 45 I 0.07615263047558 0.34490390403324 0.00000000000000 126.904 > 45 46 I 0.57615263047558 0.34490390403324 0.00000000000000 126.904 > 45 47 I 0.07615263047558 0.84490390403324 0.00000000000000 126.904 > 45 48 I 0.57615263047558 0.84490390403324 0.00000000000000 126.904 > 45 49 I 0.34490390403324 0.42384736952442 0.00000000000000 126.904 > 49 50 I 0.84490390403324 0.42384736952442 0.00000000000000 126.904 > 49 51 I 0.34490390403324 0.92384736952442 0.00000000000000 126.904 > 49 52 I 0.84490390403324 0.92384736952442 0.00000000000000 126.904 > 49 53 I 0.00000000000000 0.00000000000000 0.29565953250031 126.904 > 53 54 I 0.50000000000000 0.00000000000000 0.29565953250031 126.904 > 53 55 I 0.00000000000000 0.50000000000000 0.29565953250031 126.904 > 53 56 I 0.50000000000000 0.50000000000000 0.29565953250031 126.904 > 53 57 I 0.09490390403324 0.32615263047558 0.50000000000000 126.904 > 57 58 I 0.59490390403324 0.32615263047558 0.50000000000000 126.904 > 57 59 I 0.09490390403324 0.82615263047558 0.50000000000000 126.904 > 57 60 I 0.59490390403324 0.82615263047558 0.50000000000000 126.904 > 57 61 I 0.32615263047558 0.40509609596676 0.50000000000000 126.904 > 61 62 I 0.82615263047558 0.40509609596676 0.50000000000000 126.904 > 61 63 I 0.32615263047558 0.90509609596676 0.50000000000000 126.904 > 61 64 I 0.82615263047558 0.90509609596676 0.50000000000000 126.904 > 61 65 I 0.00000000000000 0.00000000000000 0.70434046749969 126.904 > 65 66 I 0.50000000000000 0.00000000000000 0.70434046749969 126.904 > 65 67 I 0.00000000000000 0.50000000000000 0.70434046749969 126.904 > 65 68 I 0.50000000000000 0.50000000000000 0.70434046749969 126.904 > 65 69 I 0.25000000000000 0.25000000000000 0.20434046749969 126.904 > 69 70 I 0.75000000000000 0.25000000000000 0.20434046749969 126.904 > 69 71 I 0.25000000000000 0.75000000000000 0.20434046749969 126.904 > 69 72 I 0.75000000000000 0.75000000000000 0.20434046749969 126.904 > 69 73 I 0.40509609596676 0.17384736952442 0.50000000000000 126.904 > 73 74 I 0.90509609596676 0.17384736952442 0.50000000000000 126.904 > 73 75 I 0.40509609596676 0.67384736952442 0.50000000000000 126.904 > 73 76 I 0.90509609596676 0.67384736952442 0.50000000000000 126.904 > 73 77 I 0.17384736952442 0.09490390403324 0.50000000000000 126.904 > 77 78 I 0.67384736952442 0.09490390403324 0.50000000000000 126.904 > 77 79 I 0.17384736952442 0.59490390403324 0.50000000000000 126.904 > 77 80 I 0.67384736952442 0.59490390403324 0.50000000000000 126.904 > 77 81 I 0.25000000000000 0.25000000000000 0.79565953250031 126.904 > 81 82 I 0.75000000000000 0.25000000000000 0.79565953250031 126.904 > 81 83 I 0.25000000000000 0.75000000000000 0.79565953250031 126.904 > 81 84 I 0.75000000000000 0.75000000000000 0.79565953250031 126.904 > 81 85 I 0.15509609596676 0.07615263047558 0.00000000000000 126.904 > 85 86 I 0.65509609596676 0.07615263047558 0.00000000000000 126.904 > 85 87 I 0.15509609596676 0.57615263047558 0.00000000000000 126.904 > 85 88 I 0.65509609596676 0.57615263047558 0.00000000000000 126.904 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.3873574 0.0000000 0.0000000 0.0000000 10.3873574 0.0000000 0.0000000 0.0000000 8.9833527 -------------------------- Born effective charges -------------------------- 1 Cd 2.8412007 -0.0667499 0.0000000 0.0667499 2.8412007 0.0000000 0.0000000 0.0000000 2.5363446 2 Cd 2.8412007 0.0667499 0.0000000 -0.0667499 2.8412007 0.0000000 0.0000000 0.0000000 2.5363446 3 In 2.5779440 0.3013390 0.2473396 0.3013390 2.5779440 0.2473396 0.2787749 0.2787749 2.5049181 4 In 2.5779440 0.3013390 -0.2473396 0.3013390 2.5779440 -0.2473396 -0.2787749 -0.2787749 2.5049181 5 In 2.5779440 -0.3013390 0.2473396 -0.3013390 2.5779440 -0.2473396 0.2787749 -0.2787749 2.5049181 6 In 2.5779440 -0.3013390 -0.2473396 -0.3013390 2.5779440 0.2473396 -0.2787749 0.2787749 2.5049181 7 In 2.5779440 0.3013390 0.2473396 0.3013390 2.5779440 0.2473396 0.2787749 0.2787749 2.5049181 8 In 2.5779440 0.3013390 -0.2473396 0.3013390 2.5779440 -0.2473396 -0.2787749 -0.2787749 2.5049181 9 In 2.5779440 -0.3013390 0.2473396 -0.3013390 2.5779440 -0.2473396 0.2787749 -0.2787749 2.5049181 10 In 2.5779440 -0.3013390 -0.2473396 -0.3013390 2.5779440 0.2473396 -0.2787749 0.2787749 2.5049181 11 I -2.0737870 -0.4177337 0.0000000 -0.2593128 -1.9479518 0.0000000 0.0000000 0.0000000 -2.5174902 12 I -2.0737870 -0.4177337 0.0000000 -0.2593128 -1.9479518 0.0000000 0.0000000 0.0000000 -2.5174902 13 I -1.9479518 0.2593128 0.0000000 0.4177337 -2.0737870 0.0000000 0.0000000 0.0000000 -2.5174902 14 I -2.5547496 0.0873307 0.0000000 -0.0873307 -2.5547496 0.0000000 0.0000000 0.0000000 -1.2430281 15 I -1.9479518 -0.2593128 0.0000000 -0.4177337 -2.0737870 0.0000000 0.0000000 0.0000000 -2.5174902 16 I -2.0737870 0.4177337 0.0000000 0.2593128 -1.9479518 0.0000000 0.0000000 0.0000000 -2.5174902 17 I -2.5547496 0.0873307 0.0000000 -0.0873307 -2.5547496 0.0000000 0.0000000 0.0000000 -1.2430281 18 I -2.5547496 -0.0873307 0.0000000 0.0873307 -2.5547496 0.0000000 0.0000000 0.0000000 -1.2430281 19 I -1.9479518 -0.2593128 0.0000000 -0.4177337 -2.0737870 0.0000000 0.0000000 0.0000000 -2.5174902 20 I -2.0737870 0.4177337 0.0000000 0.2593128 -1.9479518 0.0000000 0.0000000 0.0000000 -2.5174902 21 I -2.5547496 -0.0873307 0.0000000 0.0873307 -2.5547496 0.0000000 0.0000000 0.0000000 -1.2430281 22 I -1.9479518 0.2593128 0.0000000 0.4177337 -2.0737870 0.0000000 0.0000000 0.0000000 -2.5174902 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (zzx) -0.00000002 (zzx) -0.00000002 (zxz) 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 ... [ 6 6 5 ] 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: 0.46, Number of G-points: 281, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 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 0.704 ( 0.000 0.000 0.000) 0.000 0.704 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 1.027 ( 0.000 0.000 0.000) 0.000 1.027 ( 0.000 0.000 0.000) 0.000 1.038 ( 0.000 0.000 0.000) 0.000 1.095 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.257 ( 0.000 0.000 0.000) 0.000 1.287 ( 0.000 0.000 0.000) 0.000 1.287 ( 0.000 0.000 0.000) 0.000 1.303 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.448 ( 0.000 0.000 0.000) 0.000 1.448 ( 0.000 0.000 0.000) 0.000 1.507 ( 0.000 0.000 0.000) 0.000 1.507 ( 0.000 0.000 0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.883 ( 0.000 0.000 0.000) 0.000 1.883 ( 0.000 0.000 0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 2.005 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.268 ( 0.000 0.000 0.000) 0.000 2.268 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.221 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 4.483 ( 0.000 0.000 0.000) 0.000 4.513 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 13.979 0.000 0.000) 13.979 0.284 ( 14.708 0.000 0.000) 14.708 0.411 ( 21.155 0.000 0.000) 21.155 0.732 ( 2.810 0.000 0.000) 2.810 0.739 ( 2.757 0.000 0.000) 2.757 0.997 ( -0.274 0.000 0.000) 0.274 1.008 ( 0.966 0.000 0.000) 0.966 1.020 ( 0.096 0.000 0.000) 0.096 1.032 ( 0.396 0.000 0.000) 0.396 1.061 ( 0.958 0.000 0.000) 0.958 1.070 ( -2.187 0.000 0.000) 2.187 1.127 ( -4.055 0.000 0.000) 4.055 1.157 ( -0.860 0.000 0.000) 0.860 1.200 ( -0.620 0.000 0.000) 0.620 1.209 ( -0.375 0.000 0.000) 0.375 1.211 ( -3.550 0.000 0.000) 3.550 1.249 ( 0.983 0.000 0.000) 0.983 1.286 ( -0.910 0.000 0.000) 0.910 1.323 ( 1.947 0.000 0.000) 1.947 1.342 ( -1.303 0.000 0.000) 1.303 1.375 ( 1.015 0.000 0.000) 1.015 1.382 ( -4.008 0.000 0.000) 4.008 1.431 ( -1.177 0.000 0.000) 1.177 1.446 ( 3.299 0.000 0.000) 3.299 1.454 ( 0.354 0.000 0.000) 0.354 1.470 ( 2.222 0.000 0.000) 2.222 1.502 ( -1.080 0.000 0.000) 1.080 1.649 ( -1.156 0.000 0.000) 1.156 1.693 ( -5.939 0.000 0.000) 5.939 1.766 ( 1.117 0.000 0.000) 1.117 1.791 ( 1.632 0.000 0.000) 1.632 1.795 ( -2.036 0.000 0.000) 2.036 1.831 ( -2.472 0.000 0.000) 2.472 1.848 ( -1.789 0.000 0.000) 1.789 1.848 ( -2.767 0.000 0.000) 2.767 1.874 ( -3.601 0.000 0.000) 3.601 1.909 ( -0.898 0.000 0.000) 0.898 1.929 ( 3.584 0.000 0.000) 3.584 1.937 ( -1.767 0.000 0.000) 1.767 1.937 ( -1.728 0.000 0.000) 1.728 1.956 ( -5.912 0.000 0.000) 5.912 1.972 ( -0.026 0.000 0.000) 0.026 1.985 ( 0.884 0.000 0.000) 0.884 2.015 ( 0.983 0.000 0.000) 0.983 2.044 ( -0.141 0.000 0.000) 0.141 2.088 ( 2.785 0.000 0.000) 2.785 2.103 ( 3.817 0.000 0.000) 3.817 2.114 ( -1.798 0.000 0.000) 1.798 2.167 ( 2.357 0.000 0.000) 2.357 2.220 ( -1.124 0.000 0.000) 1.124 2.242 ( 0.223 0.000 0.000) 0.223 2.260 ( 6.034 0.000 0.000) 6.034 2.271 ( 0.187 0.000 0.000) 0.187 2.288 ( 1.946 0.000 0.000) 1.946 2.380 ( 4.218 0.000 0.000) 4.218 2.576 ( -7.100 0.000 0.000) 7.100 2.713 ( -0.120 0.000 0.000) 0.120 2.770 ( -2.415 0.000 0.000) 2.415 2.891 ( 1.976 0.000 0.000) 1.976 2.925 ( 4.274 0.000 0.000) 4.274 3.007 ( -0.505 0.000 0.000) 0.505 3.144 ( -0.885 0.000 0.000) 0.885 3.249 ( 2.523 0.000 0.000) 2.523 3.351 ( 0.176 0.000 0.000) 0.176 4.485 ( 0.230 0.000 0.000) 0.230 4.511 ( -0.187 0.000 0.000) 0.187 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 11.041 0.000 0.000) 11.041 0.553 ( 13.522 0.000 0.000) 13.522 0.762 ( -1.198 0.000 0.000) 1.198 0.786 ( 17.283 0.000 0.000) 17.283 0.803 ( 4.366 0.000 0.000) 4.366 0.969 ( -3.182 0.000 0.000) 3.182 0.989 ( -6.964 0.000 0.000) 6.964 1.031 ( 1.220 0.000 0.000) 1.220 1.033 ( -0.491 0.000 0.000) 0.491 1.045 ( -0.023 0.000 0.000) 0.023 1.045 ( 0.401 0.000 0.000) 0.401 1.080 ( 0.722 0.000 0.000) 0.722 1.128 ( -2.283 0.000 0.000) 2.283 1.172 ( -0.178 0.000 0.000) 0.178 1.202 ( 0.802 0.000 0.000) 0.802 1.210 ( 0.677 0.000 0.000) 0.677 1.225 ( -4.058 0.000 0.000) 4.058 1.264 ( 0.547 0.000 0.000) 0.547 1.309 ( -2.087 0.000 0.000) 2.087 1.345 ( -1.955 0.000 0.000) 1.955 1.363 ( 2.009 0.000 0.000) 2.009 1.401 ( 1.265 0.000 0.000) 1.265 1.405 ( -1.150 0.000 0.000) 1.150 1.459 ( 0.916 0.000 0.000) 0.916 1.488 ( 0.043 0.000 0.000) 0.043 1.507 ( 2.778 0.000 0.000) 2.778 1.531 ( 4.043 0.000 0.000) 4.043 1.537 ( -9.096 0.000 0.000) 9.096 1.607 ( -3.461 0.000 0.000) 3.461 1.725 ( -5.339 0.000 0.000) 5.339 1.745 ( -4.738 0.000 0.000) 4.738 1.750 ( -5.154 0.000 0.000) 5.154 1.787 ( 0.415 0.000 0.000) 0.415 1.818 ( -1.204 0.000 0.000) 1.204 1.821 ( 1.287 0.000 0.000) 1.287 1.828 ( -1.035 0.000 0.000) 1.035 1.863 ( -2.891 0.000 0.000) 2.891 1.910 ( -1.069 0.000 0.000) 1.069 1.913 ( -1.106 0.000 0.000) 1.106 1.944 ( 4.118 0.000 0.000) 4.118 1.950 ( -2.872 0.000 0.000) 2.872 1.982 ( 0.932 0.000 0.000) 0.932 1.997 ( 0.374 0.000 0.000) 0.374 2.055 ( 2.251 0.000 0.000) 2.251 2.064 ( 3.780 0.000 0.000) 3.780 2.111 ( -0.015 0.000 0.000) 0.015 2.138 ( 1.844 0.000 0.000) 1.844 2.185 ( 3.872 0.000 0.000) 3.872 2.214 ( -2.051 0.000 0.000) 2.051 2.218 ( 3.116 0.000 0.000) 3.116 2.223 ( 0.754 0.000 0.000) 0.754 2.289 ( 1.434 0.000 0.000) 1.434 2.338 ( 3.253 0.000 0.000) 3.253 2.339 ( 1.888 0.000 0.000) 1.888 2.427 ( -7.971 0.000 0.000) 7.971 2.428 ( 0.539 0.000 0.000) 0.539 2.706 ( -0.626 0.000 0.000) 0.626 2.719 ( -2.409 0.000 0.000) 2.409 2.936 ( 2.352 0.000 0.000) 2.352 2.987 ( 0.284 0.000 0.000) 0.284 3.015 ( 3.055 0.000 0.000) 3.055 3.119 ( -1.757 0.000 0.000) 1.757 3.300 ( 2.517 0.000 0.000) 2.517 3.352 ( -0.243 0.000 0.000) 0.243 4.491 ( 0.374 0.000 0.000) 0.374 4.506 ( -0.329 0.000 0.000) 0.329 ======================= Grid point 3 (4/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -6.607 0.000 0.000) 6.607 0.687 ( 6.607 0.000 0.000) 6.607 0.791 ( -11.305 0.000 0.000) 11.305 0.791 ( 11.305 0.000 0.000) 11.305 0.890 ( -4.672 0.000 0.000) 4.672 0.890 ( 4.672 0.000 0.000) 4.672 1.007 ( -3.088 0.000 0.000) 3.088 1.007 ( 3.088 0.000 0.000) 3.088 1.046 ( -0.263 0.000 0.000) 0.263 1.046 ( 0.263 0.000 0.000) 0.263 1.078 ( -2.660 0.000 0.000) 2.660 1.078 ( 2.660 0.000 0.000) 2.660 1.157 ( -4.779 0.000 0.000) 4.779 1.157 ( 4.779 0.000 0.000) 4.779 1.220 ( -0.372 0.000 0.000) 0.372 1.220 ( 0.372 0.000 0.000) 0.372 1.222 ( -8.173 0.000 0.000) 8.173 1.222 ( 8.173 0.000 0.000) 8.173 1.274 ( -1.054 0.000 0.000) 1.054 1.274 ( 1.054 0.000 0.000) 1.054 1.400 ( -0.587 0.000 0.000) 0.587 1.400 ( 0.587 0.000 0.000) 0.587 1.404 ( -3.070 0.000 0.000) 3.070 1.404 ( 3.070 0.000 0.000) 3.070 1.522 ( -4.923 0.000 0.000) 4.923 1.522 ( 4.923 0.000 0.000) 4.923 1.528 ( -1.294 0.000 0.000) 1.294 1.528 ( 1.294 0.000 0.000) 1.294 1.620 ( -5.277 0.000 0.000) 5.277 1.620 ( 5.277 0.000 0.000) 5.277 1.687 ( -0.105 0.000 0.000) 0.105 1.687 ( 0.105 0.000 0.000) 0.105 1.804 ( -1.421 0.000 0.000) 1.421 1.804 ( 1.421 0.000 0.000) 1.421 1.822 ( -1.284 0.000 0.000) 1.284 1.822 ( 1.284 0.000 0.000) 1.284 1.876 ( -3.899 0.000 0.000) 3.899 1.876 ( 3.899 0.000 0.000) 3.899 1.899 ( -0.088 0.000 0.000) 0.088 1.899 ( 0.088 0.000 0.000) 0.088 1.997 ( -0.483 0.000 0.000) 0.483 1.997 ( 0.483 0.000 0.000) 0.483 2.035 ( -4.443 0.000 0.000) 4.443 2.035 ( 4.443 0.000 0.000) 4.443 2.116 ( -0.017 0.000 0.000) 0.017 2.116 ( 0.017 0.000 0.000) 0.017 2.170 ( -2.651 0.000 0.000) 2.651 2.170 ( 2.651 0.000 0.000) 2.651 2.228 ( -0.673 0.000 0.000) 0.673 2.228 ( 0.673 0.000 0.000) 0.673 2.296 ( -5.410 0.000 0.000) 5.410 2.296 ( 5.410 0.000 0.000) 5.410 2.330 ( -2.252 0.000 0.000) 2.252 2.330 ( 2.252 0.000 0.000) 2.252 2.402 ( -2.945 0.000 0.000) 2.945 2.402 ( 2.945 0.000 0.000) 2.945 2.696 ( -0.015 0.000 0.000) 0.015 2.696 ( 0.015 0.000 0.000) 0.015 2.972 ( -1.395 0.000 0.000) 1.395 2.972 ( 1.395 0.000 0.000) 1.395 3.076 ( -2.777 0.000 0.000) 2.777 3.076 ( 2.777 0.000 0.000) 2.777 3.337 ( -1.351 0.000 0.000) 1.351 3.337 ( 1.351 0.000 0.000) 1.351 4.499 ( -0.400 0.000 0.000) 0.400 4.499 ( 0.400 0.000 0.000) 0.400 ======================= Grid point 8 (5/30) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 7.354 7.354 0.000) 10.400 0.381 ( 9.033 9.033 0.000) 12.775 0.635 ( 15.865 15.865 0.000) 22.436 0.745 ( 1.613 1.613 0.000) 2.281 0.772 ( 2.415 2.415 0.000) 3.416 0.992 ( -1.007 -1.007 0.000) 1.424 1.010 ( -0.375 -0.375 0.000) 0.530 1.017 ( 0.919 0.919 0.000) 1.299 1.035 ( -0.479 -0.479 0.000) 0.678 1.048 ( -1.521 -1.521 0.000) 2.150 1.058 ( -1.024 -1.024 0.000) 1.449 1.107 ( -1.318 -1.318 0.000) 1.863 1.132 ( -4.048 -4.048 0.000) 5.725 1.141 ( -1.395 -1.395 0.000) 1.972 1.190 ( -0.531 -0.531 0.000) 0.750 1.211 ( 0.019 0.019 0.000) 0.026 1.255 ( 0.554 0.554 0.000) 0.783 1.308 ( -2.455 -2.455 0.000) 3.473 1.331 ( -1.281 -1.281 0.000) 1.812 1.334 ( 1.634 1.634 0.000) 2.312 1.377 ( 0.253 0.253 0.000) 0.358 1.394 ( 1.079 1.079 0.000) 1.526 1.414 ( 0.230 0.230 0.000) 0.326 1.419 ( -0.876 -0.876 0.000) 1.239 1.450 ( 0.253 0.253 0.000) 0.358 1.503 ( 2.434 2.434 0.000) 3.442 1.509 ( -0.310 -0.310 0.000) 0.439 1.641 ( -0.900 -0.900 0.000) 1.273 1.663 ( -3.214 -3.214 0.000) 4.546 1.773 ( -0.286 -0.286 0.000) 0.405 1.783 ( -1.377 -1.377 0.000) 1.947 1.784 ( -3.535 -3.535 0.000) 5.000 1.793 ( 1.175 1.175 0.000) 1.662 1.851 ( -2.423 -2.423 0.000) 3.427 1.855 ( -1.800 -1.800 0.000) 2.546 1.889 ( 2.217 2.217 0.000) 3.135 1.892 ( -1.369 -1.369 0.000) 1.937 1.915 ( -0.167 -0.167 0.000) 0.236 1.927 ( -0.580 -0.580 0.000) 0.820 1.933 ( -3.105 -3.105 0.000) 4.391 1.942 ( -1.008 -1.008 0.000) 1.425 1.962 ( -0.263 -0.263 0.000) 0.372 1.967 ( -1.647 -1.647 0.000) 2.330 2.001 ( 0.680 0.680 0.000) 0.961 2.059 ( -1.807 -1.807 0.000) 2.555 2.064 ( -0.934 -0.934 0.000) 1.321 2.094 ( 0.269 0.269 0.000) 0.381 2.119 ( 3.076 3.076 0.000) 4.350 2.147 ( -0.034 -0.034 0.000) 0.048 2.233 ( -2.044 -2.044 0.000) 2.890 2.257 ( -0.765 -0.765 0.000) 1.082 2.277 ( 4.642 4.642 0.000) 6.565 2.298 ( 4.518 4.518 0.000) 6.390 2.309 ( 0.356 0.356 0.000) 0.503 2.438 ( 3.757 3.757 0.000) 5.313 2.545 ( -2.777 -2.777 0.000) 3.927 2.693 ( -0.658 -0.658 0.000) 0.930 2.759 ( -2.020 -2.020 0.000) 2.856 2.927 ( 2.545 2.545 0.000) 3.599 2.945 ( 2.576 2.576 0.000) 3.643 3.020 ( 0.485 0.485 0.000) 0.685 3.124 ( -1.171 -1.171 0.000) 1.656 3.265 ( 1.527 1.527 0.000) 2.159 3.349 ( -0.203 -0.203 0.000) 0.287 4.487 ( 0.207 0.207 0.000) 0.292 4.509 ( -0.157 -0.157 0.000) 0.221 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 12.786 -1.802 0.000) 12.912 0.561 ( 9.061 4.204 0.000) 9.988 0.771 ( -0.503 0.721 0.000) 0.879 0.810 ( 2.341 0.574 0.000) 2.410 0.909 ( 6.993 7.222 0.000) 10.053 0.946 ( -3.498 -2.607 0.000) 4.363 0.952 ( -5.073 -2.963 0.000) 5.875 1.008 ( -1.470 -2.012 0.000) 2.492 1.038 ( 1.037 0.831 0.000) 1.328 1.042 ( 0.720 0.258 0.000) 0.765 1.048 ( 3.136 -1.222 0.000) 3.366 1.069 ( 0.032 0.783 0.000) 0.783 1.111 ( -0.309 -0.515 0.000) 0.601 1.141 ( 1.849 -0.845 0.000) 2.033 1.193 ( 1.027 -0.723 0.000) 1.256 1.216 ( 0.716 0.547 0.000) 0.901 1.246 ( -3.133 1.366 0.000) 3.417 1.265 ( 0.243 0.175 0.000) 0.299 1.294 ( -2.410 -1.374 0.000) 2.775 1.372 ( 2.096 2.377 0.000) 3.169 1.380 ( -0.015 -1.535 0.000) 1.536 1.397 ( -0.485 2.019 0.000) 2.076 1.402 ( -0.870 -0.867 0.000) 1.228 1.446 ( 1.557 -2.489 0.000) 2.936 1.469 ( 2.012 1.199 0.000) 2.342 1.505 ( 0.090 -0.976 0.000) 0.980 1.552 ( -8.010 0.993 0.000) 8.072 1.558 ( 3.325 2.156 0.000) 3.963 1.608 ( -2.724 0.109 0.000) 2.727 1.713 ( -3.539 -2.538 0.000) 4.355 1.730 ( -4.374 0.343 0.000) 4.388 1.746 ( -4.172 -1.100 0.000) 4.315 1.792 ( -2.915 -0.594 0.000) 2.975 1.811 ( -0.917 -0.703 0.000) 1.155 1.813 ( -0.593 -0.658 0.000) 0.886 1.833 ( 0.755 0.942 0.000) 1.207 1.856 ( -2.247 -0.435 0.000) 2.289 1.907 ( -1.656 -0.363 0.000) 1.695 1.910 ( -1.145 -0.459 0.000) 1.234 1.924 ( 0.298 -0.141 0.000) 0.330 1.949 ( 0.395 -0.497 0.000) 0.634 1.967 ( 1.044 -1.884 0.000) 2.154 2.002 ( -0.345 0.086 0.000) 0.355 2.019 ( 5.089 -4.062 0.000) 6.511 2.048 ( 1.924 -2.770 0.000) 3.373 2.099 ( 3.224 -4.280 0.000) 5.358 2.100 ( -1.087 0.237 0.000) 1.113 2.141 ( 0.800 -2.814 0.000) 2.925 2.176 ( 1.074 2.965 0.000) 3.154 2.196 ( -1.815 -3.845 0.000) 4.252 2.237 ( -1.049 -0.636 0.000) 1.226 2.274 ( -3.546 -4.355 0.000) 5.616 2.359 ( 3.838 5.320 0.000) 6.560 2.393 ( 4.864 5.167 0.000) 7.096 2.485 ( 0.888 3.959 0.000) 4.057 2.494 ( -2.597 4.441 0.000) 5.144 2.686 ( -0.326 -1.468 0.000) 1.504 2.711 ( -2.130 -1.483 0.000) 2.595 2.966 ( 1.856 3.043 0.000) 3.564 3.005 ( 1.423 1.536 0.000) 2.093 3.026 ( 1.692 1.098 0.000) 2.017 3.106 ( -1.018 -1.051 0.000) 1.463 3.298 ( 1.715 -0.188 0.000) 1.725 3.342 ( -0.565 -0.909 0.000) 1.070 4.493 ( 0.328 0.138 0.000) 0.356 4.505 ( -0.277 -0.073 0.000) 0.286 ======================= Grid point 10 (7/30) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -5.866 1.812 0.000) 6.139 0.705 ( 5.866 1.812 0.000) 6.139 0.742 ( -11.922 -4.180 0.000) 12.633 0.742 ( 11.922 -4.180 0.000) 12.633 0.874 ( -3.880 -1.855 0.000) 4.300 0.874 ( 3.880 -1.855 0.000) 4.300 0.980 ( -1.047 -2.414 0.000) 2.632 0.980 ( 1.047 -2.414 0.000) 2.632 1.051 ( -0.164 0.701 0.000) 0.720 1.051 ( 0.164 0.701 0.000) 0.720 1.084 ( -1.114 0.458 0.000) 1.204 1.084 ( 1.114 0.458 0.000) 1.204 1.174 ( -2.342 1.805 0.000) 2.957 1.174 ( 2.342 1.805 0.000) 2.957 1.223 ( -1.253 0.026 0.000) 1.253 1.223 ( 1.253 0.026 0.000) 1.253 1.260 ( -0.324 -0.885 0.000) 0.942 1.260 ( 0.324 -0.885 0.000) 0.942 1.286 ( -10.678 5.341 0.000) 11.939 1.286 ( 10.678 5.341 0.000) 11.939 1.386 ( -0.746 -1.438 0.000) 1.621 1.386 ( 0.746 -1.438 0.000) 1.621 1.419 ( -2.537 1.320 0.000) 2.860 1.419 ( 2.537 1.320 0.000) 2.860 1.499 ( -1.430 -2.395 0.000) 2.789 1.499 ( 1.430 -2.395 0.000) 2.789 1.532 ( -4.213 0.832 0.000) 4.295 1.532 ( 4.213 0.832 0.000) 4.295 1.639 ( -4.656 1.902 0.000) 5.030 1.639 ( 4.656 1.902 0.000) 5.030 1.676 ( -0.743 -1.131 0.000) 1.354 1.676 ( 0.743 -1.131 0.000) 1.354 1.791 ( -1.117 -1.019 0.000) 1.512 1.791 ( 1.117 -1.019 0.000) 1.512 1.818 ( -1.456 -0.397 0.000) 1.509 1.818 ( 1.456 -0.397 0.000) 1.509 1.875 ( -3.073 -0.357 0.000) 3.093 1.875 ( 3.073 -0.357 0.000) 3.093 1.895 ( -0.276 -0.550 0.000) 0.615 1.895 ( 0.276 -0.550 0.000) 0.615 1.989 ( -1.028 -1.226 0.000) 1.600 1.989 ( 1.028 -1.226 0.000) 1.600 2.023 ( -4.937 -0.953 0.000) 5.028 2.023 ( 4.937 -0.953 0.000) 5.028 2.086 ( -0.219 -3.542 0.000) 3.549 2.086 ( 0.219 -3.542 0.000) 3.549 2.156 ( -2.532 -4.797 0.000) 5.424 2.156 ( 2.532 -4.797 0.000) 5.424 2.170 ( -0.873 -0.025 0.000) 0.874 2.170 ( 0.873 -0.025 0.000) 0.874 2.223 ( -0.595 -2.677 0.000) 2.742 2.223 ( 0.595 -2.677 0.000) 2.742 2.432 ( -3.856 5.883 0.000) 7.034 2.432 ( 3.856 5.883 0.000) 7.034 2.468 ( -2.641 4.709 0.000) 5.400 2.468 ( 2.641 4.709 0.000) 5.400 2.687 ( -0.649 -1.156 0.000) 1.325 2.687 ( 0.649 -1.156 0.000) 1.325 2.996 ( -1.174 2.374 0.000) 2.648 2.996 ( 1.174 2.374 0.000) 2.648 3.076 ( -2.258 0.058 0.000) 2.259 3.076 ( 2.258 0.058 0.000) 2.259 3.326 ( -1.188 -1.108 0.000) 1.624 3.326 ( 1.188 -1.108 0.000) 1.624 4.499 ( -0.342 0.036 0.000) 0.344 4.499 ( 0.342 0.036 0.000) 0.344 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 4.970 4.970 0.000) 7.029 0.656 ( 5.247 5.247 0.000) 7.421 0.781 ( 0.035 0.035 0.000) 0.050 0.813 ( -0.273 -0.273 0.000) 0.387 0.822 ( -8.020 -8.020 0.000) 11.342 0.881 ( -3.549 -3.549 0.000) 5.019 0.950 ( -1.150 -1.150 0.000) 1.626 0.966 ( -2.246 -2.246 0.000) 3.176 1.057 ( 1.226 1.226 0.000) 1.733 1.063 ( 1.276 1.276 0.000) 1.805 1.074 ( 0.719 0.719 0.000) 1.016 1.113 ( -0.506 -0.506 0.000) 0.716 1.150 ( 4.271 4.271 0.000) 6.041 1.185 ( 0.224 0.224 0.000) 0.317 1.190 ( 9.068 9.068 0.000) 12.824 1.232 ( 1.253 1.253 0.000) 1.772 1.250 ( -2.097 -2.097 0.000) 2.966 1.256 ( -0.682 -0.682 0.000) 0.965 1.283 ( 0.397 0.397 0.000) 0.562 1.348 ( -1.427 -1.427 0.000) 2.019 1.379 ( -1.474 -1.474 0.000) 2.084 1.403 ( 0.147 0.147 0.000) 0.208 1.415 ( -0.199 -0.199 0.000) 0.281 1.435 ( 2.246 2.246 0.000) 3.177 1.476 ( -2.030 -2.030 0.000) 2.871 1.500 ( 2.028 2.028 0.000) 2.868 1.546 ( -2.247 -2.247 0.000) 3.178 1.579 ( -0.653 -0.653 0.000) 0.924 1.629 ( 2.597 2.597 0.000) 3.673 1.665 ( -2.240 -2.240 0.000) 3.168 1.701 ( -3.306 -3.306 0.000) 4.675 1.728 ( -0.899 -0.899 0.000) 1.271 1.765 ( -0.289 -0.289 0.000) 0.408 1.796 ( -0.939 -0.939 0.000) 1.328 1.798 ( -0.412 -0.412 0.000) 0.583 1.848 ( -0.831 -0.831 0.000) 1.175 1.867 ( -0.528 -0.528 0.000) 0.747 1.887 ( -3.066 -3.066 0.000) 4.336 1.890 ( -1.397 -1.397 0.000) 1.975 1.899 ( -1.942 -1.942 0.000) 2.746 1.918 ( -0.275 -0.275 0.000) 0.389 1.972 ( 1.846 1.846 0.000) 2.610 1.978 ( 2.302 2.302 0.000) 3.255 1.985 ( -2.105 -2.105 0.000) 2.977 1.997 ( -0.795 -0.795 0.000) 1.124 2.077 ( 1.159 1.159 0.000) 1.639 2.078 ( -2.307 -2.307 0.000) 3.263 2.136 ( -2.041 -2.041 0.000) 2.887 2.140 ( 1.498 1.498 0.000) 2.118 2.179 ( -4.077 -4.077 0.000) 5.766 2.209 ( -0.622 -0.622 0.000) 0.879 2.219 ( -1.775 -1.775 0.000) 2.510 2.455 ( 4.534 4.534 0.000) 6.412 2.487 ( 4.186 4.186 0.000) 5.921 2.541 ( 1.643 1.643 0.000) 2.323 2.564 ( 2.028 2.028 0.000) 2.869 2.641 ( -2.391 -2.391 0.000) 3.381 2.683 ( -1.254 -1.254 0.000) 1.774 3.029 ( 1.717 1.717 0.000) 2.428 3.035 ( 2.682 2.682 0.000) 3.793 3.047 ( 0.774 0.774 0.000) 1.095 3.092 ( -0.272 -0.272 0.000) 0.385 3.295 ( -0.026 -0.026 0.000) 0.037 3.321 ( -1.223 -1.223 0.000) 1.730 4.496 ( 0.205 0.205 0.000) 0.290 4.503 ( -0.139 -0.139 0.000) 0.197 ======================= Grid point 17 (9/30) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -8.027 -3.353 0.000) 8.699 0.665 ( 8.027 -3.353 0.000) 8.699 0.745 ( -3.780 1.990 0.000) 4.272 0.745 ( 3.780 1.990 0.000) 4.272 0.828 ( -1.991 -2.499 0.000) 3.196 0.828 ( 1.991 -2.499 0.000) 3.196 0.941 ( -0.331 -1.291 0.000) 1.332 0.941 ( 0.331 -1.291 0.000) 1.332 1.074 ( -0.271 1.434 0.000) 1.459 1.074 ( 0.271 1.434 0.000) 1.459 1.094 ( -1.201 0.439 0.000) 1.279 1.094 ( 1.201 0.439 0.000) 1.279 1.207 ( -2.015 -1.234 0.000) 2.363 1.207 ( 2.015 -1.234 0.000) 2.363 1.214 ( -2.969 2.126 0.000) 3.651 1.214 ( 2.969 2.126 0.000) 3.651 1.267 ( -1.999 1.413 0.000) 2.448 1.267 ( 1.999 1.413 0.000) 2.448 1.350 ( -1.379 -2.214 0.000) 2.608 1.350 ( 1.379 -2.214 0.000) 2.608 1.360 ( -6.110 1.432 0.000) 6.276 1.360 ( 6.110 1.432 0.000) 6.276 1.429 ( -1.740 -1.344 0.000) 2.199 1.429 ( 1.740 -1.344 0.000) 2.199 1.487 ( -2.717 2.554 0.000) 3.728 1.487 ( 2.717 2.554 0.000) 3.728 1.545 ( -2.472 0.461 0.000) 2.514 1.545 ( 2.472 0.461 0.000) 2.514 1.651 ( -1.394 -1.358 0.000) 1.946 1.651 ( 1.394 -1.358 0.000) 1.946 1.688 ( -3.094 3.131 0.000) 4.402 1.688 ( 3.094 3.131 0.000) 4.402 1.776 ( -1.102 -0.418 0.000) 1.178 1.776 ( 1.102 -0.418 0.000) 1.178 1.808 ( -1.788 -0.663 0.000) 1.907 1.808 ( 1.788 -0.663 0.000) 1.907 1.863 ( -1.355 -0.800 0.000) 1.574 1.863 ( 1.355 -0.800 0.000) 1.574 1.870 ( -0.603 -2.533 0.000) 2.604 1.870 ( 0.603 -2.533 0.000) 2.604 1.940 ( -2.094 -2.851 0.000) 3.538 1.940 ( 2.094 -2.851 0.000) 3.538 2.010 ( -1.834 -0.379 0.000) 1.872 2.010 ( 1.834 -0.379 0.000) 1.872 2.025 ( -1.319 -1.142 0.000) 1.745 2.025 ( 1.319 -1.142 0.000) 1.745 2.106 ( -1.503 -0.603 0.000) 1.619 2.106 ( 1.503 -0.603 0.000) 1.619 2.156 ( -2.321 -2.515 0.000) 3.422 2.156 ( 2.321 -2.515 0.000) 3.422 2.184 ( -1.854 -1.398 0.000) 2.322 2.184 ( 1.854 -1.398 0.000) 2.322 2.532 ( -3.681 4.540 0.000) 5.845 2.532 ( 3.681 4.540 0.000) 5.845 2.542 ( -1.532 2.856 0.000) 3.240 2.542 ( 1.532 2.856 0.000) 3.240 2.653 ( -1.978 -2.237 0.000) 2.986 2.653 ( 1.978 -2.237 0.000) 2.986 3.046 ( -0.462 2.207 0.000) 2.255 3.046 ( 0.462 2.207 0.000) 2.255 3.082 ( -1.342 0.647 0.000) 1.490 3.082 ( 1.342 0.647 0.000) 1.490 3.301 ( -0.739 -1.301 0.000) 1.496 3.301 ( 0.739 -1.301 0.000) 1.496 4.500 ( -0.192 0.036 0.000) 0.196 4.500 ( 0.192 0.036 0.000) 0.196 ======================= Grid point 27 (10/30) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 0.000 0.000 0.000) 0.000 0.631 ( 0.000 0.000 0.000) 0.000 0.769 ( 0.000 0.000 0.000) 0.000 0.769 ( 0.000 0.000 0.000) 0.000 0.798 ( 0.000 0.000 0.000) 0.000 0.798 ( 0.000 0.000 0.000) 0.000 0.931 ( 0.000 0.000 0.000) 0.000 0.931 ( 0.000 0.000 0.000) 0.000 1.090 ( 0.000 0.000 0.000) 0.000 1.090 ( 0.000 0.000 0.000) 0.000 1.098 ( 0.000 0.000 0.000) 0.000 1.098 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.297 ( -0.000 -0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.312 ( 0.000 0.000 0.000) 0.000 1.312 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.528 ( 0.000 0.000 0.000) 0.000 1.528 ( 0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.039 ( -0.000 -0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.174 ( 0.000 0.000 0.000) 0.000 2.174 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 2.596 ( -0.000 -0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 4.500 ( 0.000 0.000 0.000) 0.000 4.500 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (11/30) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 0.000 0.000 14.195) 14.195 0.307 ( -0.000 0.000 14.195) 14.195 0.454 ( 0.000 0.000 21.128) 21.128 0.727 ( 0.000 0.000 1.796) 1.796 0.727 ( 0.000 -0.000 1.796) 1.796 0.975 ( -0.000 0.000 -2.396) 2.396 0.975 ( -0.000 0.000 -2.396) 2.396 1.010 ( -0.000 -0.000 -2.366) 2.366 1.010 ( -0.000 0.000 -2.366) 2.366 1.057 ( -0.000 -0.000 1.651) 1.651 1.099 ( -0.000 0.000 0.309) 0.309 1.147 ( 0.000 0.000 0.173) 0.173 1.147 ( -0.000 0.000 0.173) 0.173 1.215 ( 0.000 0.000 0.209) 0.209 1.215 ( 0.000 0.000 0.209) 0.209 1.258 ( 0.000 0.000 0.278) 0.278 1.325 ( -0.000 -0.000 -4.357) 4.357 1.330 ( -0.000 0.000 2.660) 2.660 1.337 ( 0.000 0.000 3.699) 3.699 1.337 ( 0.000 0.000 3.699) 3.699 1.345 ( -0.000 0.000 -0.947) 0.947 1.415 ( 0.000 0.000 1.925) 1.925 1.439 ( 0.000 0.000 -0.283) 0.283 1.481 ( 0.000 -0.000 2.405) 2.405 1.481 ( -0.000 -0.000 2.405) 2.405 1.484 ( 0.000 0.000 3.433) 3.433 1.529 ( 0.000 0.000 2.054) 2.054 1.529 ( 0.000 0.000 2.054) 2.054 1.724 ( -0.000 0.000 -2.909) 2.909 1.724 ( -0.000 -0.000 -2.909) 2.909 1.726 ( -0.000 -0.000 -6.210) 6.210 1.776 ( 0.000 0.000 -3.197) 3.197 1.800 ( 0.000 0.000 3.546) 3.546 1.862 ( 0.000 0.000 -1.581) 1.581 1.862 ( -0.000 0.000 -1.581) 1.581 1.902 ( -0.000 0.000 0.130) 0.130 1.908 ( 0.000 0.000 -4.065) 4.065 1.908 ( 0.000 0.000 -4.065) 4.065 1.938 ( 0.000 0.000 1.582) 1.582 1.938 ( -0.000 0.000 1.582) 1.582 1.955 ( 0.000 0.000 2.496) 2.496 1.959 ( 0.000 0.000 -0.864) 0.864 2.043 ( 0.000 -0.000 -0.337) 0.337 2.043 ( 0.000 0.000 -0.337) 0.337 2.055 ( 0.000 0.000 3.895) 3.895 2.076 ( 0.000 0.000 0.640) 0.640 2.119 ( 0.000 0.000 -6.441) 6.441 2.144 ( 0.000 0.000 -1.016) 1.016 2.147 ( -0.000 0.000 1.282) 1.282 2.183 ( 0.000 0.000 4.466) 4.466 2.222 ( -0.000 0.000 0.427) 0.427 2.222 ( -0.000 -0.000 0.427) 0.427 2.267 ( 0.000 0.000 -0.181) 0.181 2.267 ( 0.000 0.000 -0.181) 0.181 2.442 ( 0.000 0.000 5.114) 5.114 2.641 ( -0.000 -0.000 -0.899) 0.899 2.659 ( 0.000 0.000 -5.230) 5.230 2.841 ( 0.000 0.000 -2.065) 2.065 2.885 ( 0.000 0.000 1.247) 1.247 2.885 ( 0.000 0.000 1.247) 1.247 3.000 ( 0.000 0.000 -1.272) 1.272 3.000 ( 0.000 0.000 -1.272) 1.272 3.200 ( -0.000 0.000 -1.458) 1.458 3.317 ( 0.000 0.000 -2.850) 2.850 4.510 ( -0.000 0.000 2.364) 2.364 4.628 ( 0.000 0.000 -0.468) 0.468 ======================= Grid point 50 (12/30) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 7.014 0.000 8.963) 11.381 0.411 ( 9.302 0.000 9.894) 13.580 0.631 ( 11.512 0.000 12.916) 17.301 0.768 ( 3.387 0.000 2.332) 4.112 0.768 ( 4.628 0.000 3.521) 5.815 0.967 ( -0.871 0.000 -3.117) 3.237 0.985 ( 0.880 0.000 -1.532) 1.767 1.020 ( 1.010 0.000 -2.758) 2.937 1.021 ( 0.689 0.000 -1.993) 2.109 1.059 ( 0.211 0.000 0.256) 0.332 1.073 ( -2.520 0.000 0.250) 2.532 1.124 ( -2.476 0.000 1.133) 2.723 1.127 ( -2.081 0.000 -0.776) 2.221 1.183 ( -2.684 0.000 -0.600) 2.750 1.188 ( -2.012 0.000 0.161) 2.018 1.248 ( -1.574 0.000 1.512) 2.183 1.325 ( -0.831 0.000 3.969) 4.055 1.333 ( -1.028 0.000 -0.642) 1.212 1.343 ( 1.255 0.000 -0.147) 1.263 1.360 ( 1.021 0.000 3.827) 3.961 1.364 ( 1.361 0.000 1.687) 2.167 1.385 ( -2.697 0.000 0.383) 2.724 1.416 ( -0.304 0.000 1.052) 1.095 1.492 ( 0.140 0.000 2.964) 2.968 1.499 ( 2.493 0.000 2.238) 3.350 1.510 ( 2.390 0.000 3.197) 3.992 1.532 ( -0.360 0.000 2.659) 2.683 1.604 ( 4.062 0.000 -1.590) 4.362 1.668 ( -3.978 0.000 -2.559) 4.730 1.713 ( -2.202 0.000 -4.462) 4.975 1.734 ( 0.415 0.000 -3.051) 3.079 1.797 ( 0.469 0.000 -4.593) 4.617 1.814 ( 1.174 0.000 2.528) 2.787 1.837 ( -1.830 0.000 -0.984) 2.078 1.841 ( -1.025 0.000 -1.487) 1.807 1.875 ( -5.086 0.000 0.641) 5.126 1.875 ( -1.777 0.000 -1.129) 2.106 1.909 ( -0.867 0.000 -2.152) 2.320 1.937 ( 0.844 0.000 -0.752) 1.130 1.943 ( 1.107 0.000 -0.535) 1.229 1.957 ( 0.049 0.000 -0.891) 0.892 1.985 ( 1.672 0.000 2.612) 3.101 1.994 ( -6.053 0.000 1.777) 6.309 2.026 ( 0.016 0.000 0.449) 0.449 2.043 ( 0.112 0.000 -0.371) 0.387 2.096 ( -1.866 0.000 -3.468) 3.938 2.100 ( 2.581 0.000 1.118) 2.812 2.138 ( -0.245 0.000 2.824) 2.835 2.144 ( 1.198 0.000 -2.288) 2.583 2.189 ( 2.704 0.000 1.862) 3.283 2.243 ( 0.888 0.000 -0.520) 1.029 2.257 ( 3.154 0.000 0.022) 3.154 2.271 ( 0.318 0.000 -0.246) 0.402 2.311 ( 3.316 0.000 1.813) 3.780 2.440 ( -0.624 0.000 2.475) 2.552 2.580 ( -5.122 0.000 1.004) 5.219 2.664 ( 0.438 0.000 -4.623) 4.644 2.771 ( -4.231 0.000 -0.744) 4.296 2.901 ( 1.563 0.000 0.903) 1.805 2.930 ( 3.787 0.000 0.638) 3.840 2.996 ( -0.310 0.000 -1.026) 1.072 3.068 ( 2.853 0.000 -4.246) 5.115 3.221 ( 1.956 0.000 -2.089) 2.862 3.311 ( -0.347 0.000 -3.049) 3.069 4.512 ( 0.160 0.000 2.276) 2.281 4.576 ( -2.917 0.000 2.667) 3.953 ======================= Grid point 51 (13/30) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 11.351 0.000 1.831) 11.497 0.607 ( 10.375 0.000 4.846) 11.451 0.783 ( 5.444 0.000 1.057) 5.546 0.803 ( -0.709 0.000 3.298) 3.373 0.919 ( 8.926 0.000 6.141) 10.834 0.953 ( -0.918 0.000 -2.157) 2.344 0.987 ( -5.632 0.000 -0.299) 5.640 0.999 ( 0.470 0.000 -1.163) 1.254 1.009 ( -3.251 0.000 -2.539) 4.126 1.045 ( 1.742 0.000 -3.666) 4.059 1.077 ( 2.248 0.000 0.733) 2.365 1.089 ( -1.483 0.000 -0.334) 1.520 1.092 ( 0.175 0.000 2.280) 2.287 1.133 ( -2.392 0.000 0.194) 2.400 1.159 ( -0.594 0.000 -0.599) 0.844 1.225 ( -0.128 0.000 1.001) 1.009 1.293 ( -4.042 0.000 0.085) 4.043 1.296 ( -1.547 0.000 2.558) 2.990 1.302 ( -2.642 0.000 -0.211) 2.650 1.367 ( -0.133 0.000 0.887) 0.897 1.387 ( 1.817 0.000 2.386) 2.999 1.422 ( 1.041 0.000 2.597) 2.798 1.433 ( 2.928 0.000 2.675) 3.966 1.490 ( 0.727 0.000 2.930) 3.019 1.517 ( -0.623 0.000 2.651) 2.724 1.536 ( 1.251 0.000 1.748) 2.150 1.551 ( -7.442 0.000 1.541) 7.600 1.568 ( 3.350 0.000 3.161) 4.606 1.623 ( -1.702 0.000 1.411) 2.211 1.696 ( -0.140 0.000 -2.169) 2.173 1.724 ( -1.196 0.000 -3.122) 3.343 1.755 ( -5.053 0.000 -0.118) 5.054 1.772 ( -3.105 0.000 -1.626) 3.504 1.781 ( -3.215 0.000 0.427) 3.243 1.839 ( 0.803 0.000 2.495) 2.621 1.846 ( -1.403 0.000 -2.255) 2.655 1.848 ( 0.340 0.000 -3.402) 3.418 1.877 ( -1.683 0.000 0.963) 1.939 1.913 ( -0.009 0.000 -0.680) 0.680 1.952 ( -1.399 0.000 -1.214) 1.852 1.958 ( 0.748 0.000 2.636) 2.740 1.985 ( 2.460 0.000 -0.575) 2.527 1.986 ( -0.726 0.000 0.553) 0.912 2.059 ( 2.942 0.000 -0.953) 3.092 2.070 ( 1.967 0.000 1.079) 2.244 2.093 ( 0.754 0.000 -5.162) 5.217 2.129 ( 0.426 0.000 -0.628) 0.759 2.147 ( -0.994 0.000 0.636) 1.180 2.171 ( 3.159 0.000 0.583) 3.212 2.244 ( 2.728 0.000 0.600) 2.794 2.245 ( -0.939 0.000 -3.391) 3.518 2.288 ( 1.933 0.000 1.562) 2.485 2.325 ( 3.126 0.000 0.207) 3.133 2.371 ( 2.952 0.000 2.242) 3.707 2.394 ( -4.344 0.000 -0.800) 4.417 2.497 ( -3.172 0.000 3.726) 4.894 2.668 ( -0.125 0.000 -3.663) 3.665 2.700 ( -3.055 0.000 -1.781) 3.536 2.936 ( 1.934 0.000 0.135) 1.938 2.982 ( -0.083 0.000 -0.487) 0.494 3.009 ( 3.024 0.000 -0.410) 3.052 3.087 ( -0.445 0.000 -2.530) 2.569 3.261 ( 2.072 0.000 -3.081) 3.713 3.306 ( -0.334 0.000 -3.618) 3.634 4.517 ( 0.332 0.000 2.108) 2.134 4.540 ( -1.130 0.000 2.378) 2.633 ======================= Grid point 52 (14/30) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -5.281 0.000 0.874) 5.353 0.688 ( 5.281 0.000 0.874) 5.353 0.840 ( -7.977 0.000 3.046) 8.539 0.840 ( 7.977 0.000 3.046) 8.539 0.883 ( -5.031 0.000 -0.365) 5.044 0.883 ( 5.031 0.000 -0.365) 5.044 0.992 ( -0.207 0.000 -1.608) 1.621 0.992 ( 0.207 0.000 -1.608) 1.621 1.048 ( -3.491 0.000 0.195) 3.497 1.048 ( 3.491 0.000 0.195) 3.497 1.087 ( -1.704 0.000 -2.560) 3.075 1.087 ( 1.704 0.000 -2.560) 3.075 1.104 ( -0.377 0.000 0.723) 0.815 1.104 ( 0.377 0.000 0.723) 0.815 1.209 ( -4.723 0.000 -0.395) 4.739 1.209 ( 4.723 0.000 -0.395) 4.739 1.253 ( -2.645 0.000 -0.515) 2.695 1.253 ( 2.645 0.000 -0.515) 2.695 1.309 ( -3.912 0.000 3.763) 5.428 1.309 ( 3.912 0.000 3.763) 5.428 1.432 ( -2.961 0.000 2.317) 3.759 1.432 ( 2.961 0.000 2.317) 3.759 1.449 ( -1.817 0.000 4.279) 4.649 1.449 ( 1.817 0.000 4.279) 4.649 1.532 ( -1.597 0.000 0.790) 1.782 1.532 ( 1.597 0.000 0.790) 1.782 1.555 ( -4.578 0.000 2.749) 5.340 1.555 ( 4.578 0.000 2.749) 5.340 1.646 ( -4.715 0.000 2.033) 5.135 1.646 ( 4.715 0.000 2.033) 5.135 1.703 ( -0.423 0.000 -0.169) 0.456 1.703 ( 0.423 0.000 -0.169) 0.456 1.750 ( -0.050 0.000 -1.655) 1.655 1.750 ( 0.050 0.000 -1.655) 1.655 1.838 ( -0.669 0.000 -2.774) 2.853 1.838 ( 0.669 0.000 -2.774) 2.853 1.860 ( -0.845 0.000 1.461) 1.688 1.860 ( 0.845 0.000 1.461) 1.688 1.919 ( -1.010 0.000 0.718) 1.240 1.919 ( 1.010 0.000 0.718) 1.240 1.977 ( -0.670 0.000 0.085) 0.676 1.977 ( 0.670 0.000 0.085) 0.676 2.048 ( -3.664 0.000 -0.959) 3.788 2.048 ( 3.664 0.000 -0.959) 3.788 2.103 ( -0.480 0.000 -3.006) 3.044 2.103 ( 0.480 0.000 -3.006) 3.044 2.135 ( -0.595 0.000 0.682) 0.905 2.135 ( 0.595 0.000 0.682) 0.905 2.218 ( -1.604 0.000 -1.680) 2.323 2.218 ( 1.604 0.000 -1.680) 2.323 2.298 ( -3.022 0.000 -0.780) 3.121 2.298 ( 3.022 0.000 -0.780) 3.121 2.341 ( -0.816 0.000 1.709) 1.894 2.341 ( 0.816 0.000 1.709) 1.894 2.436 ( -3.625 0.000 2.814) 4.589 2.436 ( 3.625 0.000 2.814) 4.589 2.667 ( -0.452 0.000 -2.773) 2.810 2.667 ( 0.452 0.000 -2.773) 2.810 2.967 ( -1.231 0.000 -0.403) 1.296 2.967 ( 1.231 0.000 -0.403) 1.296 3.061 ( -2.151 0.000 -1.176) 2.451 3.061 ( 2.151 0.000 -1.176) 2.451 3.293 ( -1.163 0.000 -3.641) 3.822 3.293 ( 1.163 0.000 -3.641) 3.822 4.525 ( -0.565 0.000 2.066) 2.142 4.525 ( 0.565 0.000 2.066) 2.142 ======================= Grid point 57 (15/30) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 4.563 4.563 9.450) 11.443 0.418 ( 7.635 7.635 5.564) 12.146 0.723 ( 4.757 4.757 4.459) 8.070 0.799 ( 2.439 2.439 2.291) 4.140 0.829 ( 7.817 7.817 7.751) 13.502 0.961 ( -0.456 -0.456 -3.571) 3.628 0.989 ( -0.178 -0.178 -0.778) 0.818 1.018 ( 0.045 0.045 -1.916) 1.917 1.029 ( -0.348 -0.348 -1.952) 2.013 1.050 ( -0.500 -0.500 -0.557) 0.900 1.053 ( -1.463 -1.463 0.278) 2.087 1.104 ( -1.558 -1.558 0.998) 2.419 1.106 ( -1.590 -1.590 -0.524) 2.309 1.151 ( -1.271 -1.271 0.866) 1.995 1.189 ( -1.138 -1.138 -0.018) 1.609 1.197 ( -3.799 -3.799 -0.266) 5.379 1.312 ( -1.882 -1.882 0.668) 2.744 1.320 ( -0.562 -0.562 2.582) 2.702 1.351 ( -1.033 -1.033 1.913) 2.407 1.367 ( 1.038 1.038 2.563) 2.953 1.383 ( 0.446 0.446 1.088) 1.257 1.389 ( 2.064 2.064 -0.242) 2.929 1.433 ( 0.359 0.359 1.675) 1.750 1.446 ( -1.181 -1.181 2.519) 3.023 1.485 ( -0.185 -0.185 3.139) 3.150 1.544 ( -0.918 -0.918 2.458) 2.780 1.550 ( 2.847 2.847 3.474) 5.318 1.633 ( 1.427 1.427 -0.343) 2.048 1.653 ( -2.837 -2.837 -0.785) 4.088 1.699 ( 0.242 0.242 -4.029) 4.044 1.757 ( -2.523 -2.523 -3.155) 4.763 1.766 ( 0.698 0.698 -2.667) 2.844 1.807 ( -0.562 -0.562 -3.180) 3.278 1.827 ( -1.477 -1.477 0.079) 2.090 1.842 ( 0.048 0.048 0.180) 0.193 1.861 ( -1.083 -1.083 0.927) 1.791 1.874 ( -0.552 -0.552 -2.086) 2.228 1.893 ( -1.654 -1.654 -1.788) 2.944 1.924 ( -0.631 -0.631 -0.376) 0.968 1.952 ( -1.737 -1.737 -0.260) 2.470 1.967 ( -0.984 -0.984 3.312) 3.592 1.972 ( 1.388 1.388 -2.837) 3.450 1.980 ( -0.899 -0.899 1.763) 2.173 1.996 ( 0.361 0.361 2.474) 2.526 2.074 ( 0.446 0.446 -0.593) 0.866 2.088 ( -1.115 -1.115 -0.453) 1.640 2.089 ( -1.076 -1.076 0.844) 1.740 2.117 ( 1.802 1.802 1.422) 2.918 2.135 ( -1.013 -1.013 -0.867) 1.675 2.191 ( 1.220 1.220 -2.844) 3.327 2.251 ( -0.812 -0.812 1.317) 1.748 2.279 ( 3.548 3.548 0.165) 5.021 2.297 ( 0.572 0.572 -0.191) 0.831 2.340 ( 2.885 2.885 1.990) 4.539 2.458 ( 1.140 1.140 -0.338) 1.647 2.556 ( -2.040 -2.040 2.087) 3.560 2.655 ( -0.225 -0.225 -3.847) 3.860 2.745 ( -2.594 -2.594 -1.342) 3.906 2.928 ( 2.072 2.072 0.292) 2.945 2.951 ( 2.391 2.391 0.619) 3.438 3.010 ( 0.568 0.568 -0.979) 1.266 3.071 ( 0.447 0.447 -3.651) 3.705 3.233 ( 1.226 1.226 -2.430) 2.985 3.308 ( -0.304 -0.304 -3.219) 3.248 4.513 ( 0.129 0.129 2.187) 2.195 4.557 ( -1.391 -1.391 2.684) 3.327 ======================= Grid point 58 (16/30) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 9.471 1.273 4.044) 10.376 0.599 ( 9.320 2.478 3.906) 10.404 0.784 ( 1.888 0.217 1.280) 2.291 0.824 ( 0.210 0.842 1.796) 1.995 0.940 ( -3.625 -2.009 -1.010) 4.266 0.962 ( -5.145 -2.416 1.277) 5.826 0.968 ( 0.543 -0.820 -3.087) 3.240 0.981 ( 1.942 2.681 2.780) 4.323 1.024 ( -0.146 1.084 -1.342) 1.731 1.039 ( 1.930 -0.848 -1.524) 2.601 1.065 ( 0.539 -1.038 1.113) 1.615 1.080 ( 0.038 -0.048 -0.625) 0.628 1.102 ( 1.286 1.488 -0.105) 1.969 1.121 ( -0.745 -0.660 0.757) 1.251 1.155 ( 0.925 0.086 -0.461) 1.037 1.195 ( 1.296 -1.029 -0.470) 1.720 1.275 ( -1.368 -1.498 -0.001) 2.028 1.295 ( -1.801 -0.206 1.563) 2.394 1.311 ( -2.908 0.362 1.722) 3.399 1.387 ( 1.164 0.230 1.259) 1.730 1.398 ( 0.548 -0.891 1.364) 1.719 1.413 ( 0.269 1.835 1.148) 2.182 1.427 ( 0.342 -1.159 2.312) 2.609 1.473 ( 2.170 -2.070 2.820) 4.117 1.501 ( 1.956 0.862 2.707) 3.450 1.516 ( -1.339 -1.972 0.643) 2.469 1.549 ( -6.556 -0.445 -0.156) 6.573 1.603 ( 1.814 2.234 3.557) 4.575 1.635 ( -1.258 0.960 2.538) 2.990 1.701 ( -1.528 -1.502 -1.045) 2.384 1.710 ( -0.152 -0.925 -1.630) 1.880 1.750 ( -3.558 0.399 -0.465) 3.611 1.766 ( -4.336 -1.602 0.337) 4.635 1.780 ( -2.337 1.201 -2.382) 3.547 1.830 ( 0.347 -1.284 1.251) 1.826 1.840 ( -0.409 -0.279 -3.197) 3.235 1.855 ( -1.207 0.353 -1.952) 2.322 1.876 ( 0.131 1.170 1.474) 1.886 1.919 ( -0.291 -1.643 -0.264) 1.689 1.935 ( -1.062 0.864 2.560) 2.903 1.956 ( 0.903 -1.607 0.782) 2.002 1.979 ( 0.936 -0.186 0.579) 1.116 1.986 ( 0.719 -0.286 -0.796) 1.110 2.054 ( 3.442 -1.632 0.234) 3.817 2.064 ( 0.511 0.320 0.316) 0.681 2.084 ( 0.944 -1.026 0.410) 1.453 2.106 ( 0.924 -1.551 -1.154) 2.143 2.111 ( -1.882 -2.702 -0.405) 3.318 2.164 ( 2.319 -1.687 0.730) 2.959 2.197 ( -0.267 -1.197 -3.160) 3.390 2.237 ( -1.138 -0.556 1.184) 1.734 2.274 ( -2.389 -3.944 1.159) 4.755 2.348 ( 3.585 4.492 -0.887) 5.815 2.414 ( 4.244 4.419 1.560) 6.322 2.461 ( -1.017 3.754 -2.519) 4.633 2.523 ( -1.466 2.155 2.535) 3.636 2.656 ( 0.112 -0.809 -2.954) 3.065 2.690 ( -2.568 -1.527 -1.873) 3.527 2.963 ( 1.633 2.648 -0.212) 3.119 3.001 ( 0.597 1.675 -0.382) 1.819 3.017 ( 1.996 0.883 -0.646) 2.276 3.078 ( -0.080 -0.746 -2.233) 2.356 3.260 ( 1.460 -0.077 -3.001) 3.338 3.300 ( -0.556 -0.623 -3.419) 3.519 4.517 ( 0.272 0.041 2.016) 2.035 4.535 ( -0.817 -0.406 2.201) 2.382 ======================= Grid point 59 (17/30) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -3.660 0.810 1.150) 3.921 0.701 ( 3.660 0.810 1.150) 3.921 0.802 ( -6.309 -2.473 3.448) 7.603 0.802 ( 6.309 -2.473 3.448) 7.603 0.877 ( -3.986 -1.265 0.373) 4.198 0.877 ( 3.986 -1.265 0.373) 4.198 0.979 ( -0.438 -1.178 -0.648) 1.414 0.979 ( 0.438 -1.178 -0.648) 1.414 1.037 ( -1.463 -0.806 -0.503) 1.744 1.037 ( 1.463 -0.806 -0.503) 1.744 1.092 ( -1.783 0.321 -1.562) 2.392 1.092 ( 1.783 0.321 -1.562) 2.392 1.111 ( -1.078 1.382 -1.516) 2.318 1.111 ( 1.078 1.382 -1.516) 2.318 1.201 ( -1.921 -0.852 -2.102) 2.973 1.201 ( 1.921 -0.852 -2.102) 2.973 1.269 ( -0.457 0.239 0.535) 0.743 1.269 ( 0.457 0.239 0.535) 0.743 1.339 ( -6.493 3.636 2.857) 7.971 1.339 ( 6.493 3.636 2.857) 7.971 1.420 ( -2.267 -2.591 2.977) 4.552 1.420 ( 2.267 -2.591 2.977) 4.552 1.435 ( -1.843 -0.107 1.564) 2.420 1.435 ( 1.843 -0.107 1.564) 2.420 1.503 ( -1.014 -1.968 0.675) 2.315 1.503 ( 1.014 -1.968 0.675) 2.315 1.568 ( -4.095 0.827 2.746) 4.999 1.568 ( 4.095 0.827 2.746) 4.999 1.659 ( -2.945 1.009 1.805) 3.599 1.659 ( 2.945 1.009 1.805) 3.599 1.700 ( -0.720 -0.286 1.471) 1.663 1.700 ( 0.720 -0.286 1.471) 1.663 1.743 ( -1.720 -0.488 -1.559) 2.372 1.743 ( 1.720 -0.488 -1.559) 2.372 1.838 ( -0.469 -0.371 -1.854) 1.948 1.838 ( 0.469 -0.371 -1.854) 1.948 1.857 ( -1.534 0.164 -0.153) 1.550 1.857 ( 1.534 0.164 -0.153) 1.550 1.920 ( -0.516 0.151 2.260) 2.323 1.920 ( 0.516 0.151 2.260) 2.323 1.979 ( -0.806 -0.254 0.004) 0.845 1.979 ( 0.806 -0.254 0.004) 0.845 2.032 ( -3.810 -1.498 0.419) 4.116 2.032 ( 3.810 -1.498 0.419) 4.116 2.088 ( -0.272 -0.935 -3.409) 3.546 2.088 ( 0.272 -0.935 -3.409) 3.546 2.116 ( -0.607 -2.525 0.802) 2.718 2.116 ( 0.607 -2.525 0.802) 2.718 2.195 ( -2.363 -1.833 0.723) 3.077 2.195 ( 2.363 -1.833 0.723) 3.077 2.226 ( -2.511 -3.232 0.598) 4.136 2.226 ( 2.511 -3.232 0.598) 4.136 2.416 ( -3.369 4.585 -1.539) 5.894 2.416 ( 3.369 4.585 -1.539) 5.894 2.485 ( -2.843 3.812 1.553) 5.002 2.485 ( 2.843 3.812 1.553) 5.002 2.661 ( -0.652 -0.865 -2.431) 2.661 2.661 ( 0.652 -0.865 -2.431) 2.661 2.989 ( -1.070 2.208 -0.569) 2.518 2.989 ( 1.070 2.208 -0.569) 2.518 3.061 ( -1.731 0.037 -1.174) 2.092 3.061 ( 1.731 0.037 -1.174) 2.092 3.285 ( -1.059 -0.773 -3.358) 3.605 3.285 ( 1.059 -0.773 -3.358) 3.605 4.524 ( -0.459 -0.105 1.958) 2.014 4.524 ( 0.459 -0.105 1.958) 2.014 ======================= Grid point 65 (18/30) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 3.929 3.929 4.577) 7.199 0.694 ( 5.555 5.555 3.373) 8.549 0.789 ( 0.339 0.339 0.743) 0.885 0.804 ( -3.539 -3.539 0.949) 5.094 0.884 ( -3.871 -3.871 3.422) 6.456 0.886 ( -3.476 -3.476 0.250) 4.923 0.959 ( -0.704 -0.704 -1.092) 1.477 0.968 ( -1.276 -1.276 1.251) 2.196 1.019 ( 0.631 0.631 -1.431) 1.687 1.063 ( 1.230 1.230 -1.053) 2.033 1.080 ( -0.249 -0.249 -2.039) 2.069 1.101 ( 1.889 1.889 -2.677) 3.781 1.118 ( -0.182 -0.182 0.931) 0.966 1.127 ( 1.700 1.700 -1.955) 3.099 1.167 ( 1.592 1.592 -3.310) 4.003 1.200 ( -0.888 -0.888 -2.439) 2.744 1.284 ( 2.114 2.114 2.569) 3.942 1.294 ( 1.742 1.742 1.663) 2.973 1.294 ( -1.907 -1.907 1.180) 2.944 1.348 ( -1.833 -1.833 -0.016) 2.592 1.384 ( -2.254 -2.254 0.662) 3.255 1.422 ( 1.396 1.396 1.144) 2.281 1.438 ( -0.181 -0.181 2.005) 2.021 1.458 ( 1.133 1.133 2.140) 2.674 1.477 ( -1.820 -1.820 0.294) 2.590 1.515 ( -3.144 -3.144 -2.410) 5.057 1.537 ( 2.213 2.213 3.007) 4.340 1.616 ( -1.159 -1.159 2.510) 2.998 1.657 ( -0.089 -0.089 0.557) 0.571 1.677 ( 1.518 1.518 3.119) 3.787 1.701 ( -1.322 -1.322 -0.196) 1.881 1.713 ( -1.688 -1.688 -1.796) 2.987 1.739 ( -1.601 -1.601 0.760) 2.388 1.793 ( -1.140 -1.140 1.283) 2.060 1.810 ( 0.306 0.306 -3.304) 3.332 1.847 ( -1.286 -1.286 -1.712) 2.498 1.876 ( 1.171 1.171 1.726) 2.392 1.890 ( -0.656 -0.656 -1.584) 1.835 1.902 ( -0.671 -0.671 0.145) 0.960 1.907 ( 0.830 0.830 4.460) 4.612 1.942 ( -0.864 -0.864 4.218) 4.391 1.975 ( -0.902 -0.902 -0.265) 1.302 1.978 ( 0.975 0.975 0.602) 1.505 2.040 ( -1.609 -1.609 1.955) 3.000 2.052 ( 0.686 0.686 3.231) 3.373 2.070 ( 0.508 0.508 -0.184) 0.741 2.080 ( -0.443 -0.443 1.481) 1.608 2.114 ( -1.561 -1.561 -0.719) 2.322 2.119 ( 0.925 0.925 -1.783) 2.211 2.166 ( -2.332 -2.332 -2.982) 4.446 2.207 ( -2.609 -2.609 1.316) 3.917 2.233 ( -1.354 -1.354 1.389) 2.366 2.430 ( 4.083 4.083 -2.498) 6.292 2.496 ( 3.751 3.751 0.630) 5.342 2.516 ( 1.580 1.580 -4.266) 4.815 2.555 ( 0.819 0.819 1.062) 1.571 2.632 ( -1.645 -1.645 -1.047) 2.551 2.656 ( -1.358 -1.358 -2.281) 2.982 3.020 ( 2.387 2.387 -1.115) 3.555 3.027 ( 1.457 1.457 -0.180) 2.068 3.038 ( 0.786 0.786 -0.807) 1.374 3.069 ( -0.005 -0.005 -1.890) 1.890 3.260 ( 0.110 0.110 -2.812) 2.816 3.284 ( -0.964 -0.964 -3.017) 3.311 4.518 ( 0.120 0.120 1.839) 1.847 4.528 ( -0.377 -0.377 1.895) 1.968 ======================= Grid point 66 (19/30) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( -6.194 -1.824 2.485) 6.919 0.689 ( 6.194 -1.824 2.485) 6.919 0.785 ( -2.561 0.191 2.956) 3.916 0.785 ( 2.561 0.191 2.956) 3.916 0.843 ( -1.317 -1.554 1.345) 2.441 0.843 ( 1.317 -1.554 1.345) 2.441 0.953 ( -0.323 -0.925 0.933) 1.353 0.953 ( 0.323 -0.925 0.933) 1.353 1.049 ( -1.861 1.780 -1.971) 3.243 1.049 ( 1.861 1.780 -1.971) 3.243 1.097 ( -1.424 0.274 -0.861) 1.686 1.097 ( 1.424 0.274 -0.861) 1.686 1.135 ( -1.394 0.134 -3.052) 3.358 1.135 ( 1.394 0.134 -3.052) 3.358 1.192 ( -0.278 0.475 -2.804) 2.857 1.192 ( 0.278 0.475 -2.804) 2.857 1.264 ( -0.541 -0.228 -0.341) 0.679 1.264 ( 0.541 -0.228 -0.341) 0.679 1.347 ( -1.348 -3.243 -0.092) 3.513 1.347 ( 1.348 -3.243 -0.092) 3.513 1.401 ( -5.220 -0.096 1.319) 5.385 1.401 ( 5.220 -0.096 1.319) 5.385 1.440 ( -1.307 0.260 1.169) 1.772 1.440 ( 1.307 0.260 1.169) 1.772 1.478 ( -0.746 0.657 0.200) 1.014 1.478 ( 0.746 0.657 0.200) 1.014 1.577 ( -2.174 0.037 2.500) 3.313 1.577 ( 2.174 0.037 2.500) 3.313 1.664 ( -1.315 -0.492 1.189) 1.840 1.664 ( 1.315 -0.492 1.189) 1.840 1.708 ( -1.183 0.524 0.236) 1.315 1.708 ( 1.183 0.524 0.236) 1.315 1.742 ( -3.428 1.178 1.307) 3.853 1.742 ( 3.428 1.178 1.307) 3.853 1.823 ( -0.969 -0.774 -1.943) 2.305 1.823 ( 0.969 -0.774 -1.943) 2.305 1.874 ( -0.656 1.102 0.083) 1.285 1.874 ( 0.656 1.102 0.083) 1.285 1.921 ( -1.025 -0.099 5.133) 5.236 1.921 ( 1.025 -0.099 5.133) 5.236 1.946 ( -2.132 -3.014 1.976) 4.187 1.946 ( 2.132 -3.014 1.976) 4.187 2.011 ( -2.038 -0.440 -0.392) 2.122 2.011 ( 2.038 -0.440 -0.392) 2.122 2.066 ( -1.613 -0.642 2.427) 2.984 2.066 ( 1.613 -0.642 2.427) 2.984 2.087 ( -1.006 -0.014 -1.395) 1.720 2.087 ( 1.006 -0.014 -1.395) 1.720 2.160 ( -2.544 -1.386 -0.359) 2.919 2.160 ( 2.544 -1.386 -0.359) 2.919 2.177 ( -3.095 -3.152 0.757) 4.482 2.177 ( 3.095 -3.152 0.757) 4.482 2.498 ( -2.874 3.985 -3.656) 6.124 2.498 ( 2.874 3.985 -3.656) 6.124 2.548 ( -1.564 2.481 0.521) 2.979 2.548 ( 1.564 2.481 0.521) 2.979 2.631 ( -1.241 -2.079 -1.655) 2.933 2.631 ( 1.241 -2.079 -1.655) 2.933 3.037 ( -0.426 2.242 -0.794) 2.416 3.037 ( 0.426 2.242 -0.794) 2.416 3.064 ( -1.038 0.368 -1.372) 1.759 3.064 ( 1.038 0.368 -1.372) 1.759 3.267 ( -0.690 -0.919 -2.745) 2.976 3.267 ( 0.690 -0.919 -2.745) 2.976 4.522 ( -0.236 -0.087 1.759) 1.777 4.522 ( 0.236 -0.087 1.759) 1.777 ======================= Grid point 76 (20/30) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 0.000 0.000 3.187) 3.187 0.666 ( 0.000 0.000 3.187) 3.187 0.783 ( 0.000 0.000 1.165) 1.165 0.783 ( 0.000 0.000 1.165) 1.165 0.832 ( 0.000 0.000 3.016) 3.016 0.832 ( 0.000 0.000 3.016) 3.016 0.948 ( 0.000 0.000 1.395) 1.395 0.948 ( 0.000 0.000 1.395) 1.395 1.074 ( 0.000 0.000 -2.011) 2.011 1.074 ( 0.000 0.000 -2.011) 2.011 1.103 ( 0.000 0.000 0.840) 0.840 1.103 ( 0.000 0.000 0.840) 0.840 1.123 ( 0.000 0.000 -4.898) 4.898 1.123 ( 0.000 0.000 -4.898) 4.898 1.203 ( 0.000 0.000 -2.867) 2.867 1.203 ( 0.000 0.000 -2.867) 2.867 1.271 ( 0.000 0.000 -2.068) 2.068 1.271 ( 0.000 0.000 -2.068) 2.068 1.301 ( -0.000 -0.000 -0.608) 0.608 1.301 ( 0.000 0.000 -0.608) 0.608 1.394 ( 0.000 0.000 0.109) 0.109 1.394 ( 0.000 0.000 0.109) 0.109 1.429 ( 0.000 0.000 1.737) 1.737 1.429 ( 0.000 0.000 1.737) 1.737 1.506 ( 0.000 0.000 -0.849) 0.849 1.506 ( 0.000 0.000 -0.849) 0.849 1.573 ( 0.000 0.000 2.530) 2.530 1.573 ( 0.000 0.000 2.530) 2.530 1.655 ( 0.000 0.000 1.382) 1.382 1.655 ( 0.000 0.000 1.382) 1.382 1.708 ( 0.000 0.000 -1.676) 1.676 1.708 ( 0.000 0.000 -1.676) 1.676 1.774 ( 0.000 0.000 3.185) 3.185 1.774 ( 0.000 0.000 3.185) 3.185 1.811 ( 0.000 0.000 -2.057) 2.057 1.811 ( 0.000 0.000 -2.057) 2.057 1.887 ( -0.000 -0.000 -0.117) 0.117 1.887 ( 0.000 0.000 -0.117) 0.117 1.900 ( 0.000 0.000 3.974) 3.974 1.900 ( 0.000 0.000 3.974) 3.974 1.923 ( 0.000 0.000 6.852) 6.852 1.923 ( 0.000 0.000 6.852) 6.852 2.012 ( 0.000 0.000 -0.564) 0.564 2.012 ( 0.000 0.000 -0.564) 0.564 2.083 ( 0.000 0.000 -0.205) 0.205 2.083 ( 0.000 0.000 -0.205) 0.205 2.096 ( -0.000 -0.000 -0.620) 0.620 2.096 ( 0.000 0.000 -0.620) 0.620 2.108 ( -0.000 -0.000 4.282) 4.282 2.108 ( 0.000 0.000 4.282) 4.282 2.150 ( 0.000 0.000 -1.972) 1.972 2.150 ( 0.000 0.000 -1.972) 1.972 2.550 ( 0.000 0.000 -5.797) 5.797 2.550 ( 0.000 0.000 -5.797) 5.797 2.572 ( 0.000 0.000 0.199) 0.199 2.572 ( 0.000 0.000 0.199) 0.199 2.599 ( -0.000 -0.000 0.115) 0.115 2.599 ( 0.000 0.000 0.115) 0.115 3.056 ( 0.000 0.000 -0.759) 0.759 3.056 ( 0.000 0.000 -0.759) 0.759 3.073 ( 0.000 0.000 -1.683) 1.683 3.073 ( 0.000 0.000 -1.683) 1.683 3.257 ( 0.000 0.000 -2.382) 2.382 3.257 ( 0.000 0.000 -2.382) 2.382 4.521 ( 0.000 0.000 1.667) 1.667 4.521 ( 0.000 0.000 1.667) 1.667 ======================= Grid point 98 (21/30) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 0.000 0.000 11.152) 11.152 0.575 ( 0.000 0.000 11.152) 11.152 0.735 ( -0.000 0.000 -3.006) 3.006 0.735 ( -0.000 -0.000 -3.006) 3.006 0.860 ( 0.000 0.000 17.601) 17.601 0.917 ( 0.000 0.000 -1.567) 1.567 0.917 ( 0.000 0.000 -1.567) 1.567 0.943 ( -0.000 -0.000 -3.007) 3.007 0.943 ( 0.000 0.000 -3.007) 3.007 1.092 ( 0.000 0.000 1.275) 1.275 1.104 ( 0.000 0.000 -0.000) 0.000 1.165 ( 0.000 0.000 -11.321) 11.321 1.183 ( 0.000 0.000 2.263) 2.263 1.183 ( -0.000 0.000 2.263) 2.263 1.214 ( -0.000 0.000 -0.623) 0.623 1.214 ( -0.000 -0.000 -0.623) 0.623 1.277 ( 0.000 0.000 1.621) 1.621 1.316 ( 0.000 0.000 -1.825) 1.825 1.405 ( 0.000 0.000 3.425) 3.425 1.418 ( 0.000 0.000 3.917) 3.917 1.418 ( -0.000 -0.000 3.917) 3.917 1.435 ( 0.000 0.000 -0.318) 0.318 1.461 ( 0.000 0.000 3.344) 3.344 1.488 ( 0.000 0.000 -2.193) 2.193 1.488 ( -0.000 0.000 -2.193) 2.193 1.573 ( 0.000 0.000 5.025) 5.025 1.582 ( -0.000 0.000 -7.207) 7.207 1.601 ( 0.000 -0.000 4.492) 4.492 1.601 ( 0.000 0.000 4.492) 4.492 1.676 ( -0.000 -0.000 -2.113) 2.113 1.676 ( -0.000 0.000 -2.113) 2.113 1.684 ( 0.000 0.000 -5.326) 5.326 1.819 ( 0.000 0.000 -2.121) 2.121 1.819 ( 0.000 0.000 -2.121) 2.121 1.827 ( 0.000 0.000 -2.487) 2.487 1.827 ( -0.000 -0.000 -2.487) 2.487 1.880 ( 0.000 0.000 3.542) 3.542 1.913 ( 0.000 0.000 1.003) 1.003 1.934 ( 0.000 0.000 -1.731) 1.731 1.948 ( 0.000 0.000 -2.284) 2.284 1.977 ( 0.000 -0.000 2.048) 2.048 1.977 ( 0.000 0.000 2.048) 2.048 2.019 ( 0.000 0.000 -1.803) 1.803 2.019 ( 0.000 0.000 -1.803) 1.803 2.070 ( -0.000 -0.000 0.880) 0.880 2.090 ( 0.000 0.000 -0.440) 0.440 2.091 ( 0.000 0.000 0.893) 0.893 2.116 ( -0.000 -0.000 -1.465) 1.465 2.237 ( -0.000 -0.000 0.957) 0.957 2.237 ( -0.000 0.000 0.957) 0.957 2.254 ( -0.000 0.000 8.382) 8.382 2.257 ( -0.000 0.000 -0.801) 0.801 2.257 ( -0.000 -0.000 -0.801) 0.801 2.323 ( -0.000 -0.000 8.552) 8.552 2.424 ( -0.000 0.000 -6.458) 6.458 2.510 ( 0.000 0.000 -8.679) 8.679 2.682 ( -0.000 -0.000 4.602) 4.602 2.777 ( 0.000 0.000 -4.030) 4.030 2.920 ( 0.000 0.000 2.043) 2.043 2.920 ( -0.000 0.000 2.043) 2.043 2.964 ( -0.000 0.000 -2.051) 2.051 2.964 ( 0.000 0.000 -2.051) 2.051 3.192 ( 0.000 0.000 1.200) 1.200 3.246 ( 0.000 0.000 -3.530) 3.530 4.565 ( 0.000 0.000 2.584) 2.584 4.609 ( 0.000 0.000 -1.485) 1.485 ======================= Grid point 99 (22/30) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 0.144 0.000 12.236) 12.237 0.623 ( 4.634 0.000 9.481) 10.553 0.755 ( 2.068 0.000 -1.274) 2.429 0.772 ( 3.218 0.000 -5.749) 6.588 0.878 ( 1.937 0.000 1.997) 2.782 0.887 ( -2.481 0.000 -0.975) 2.665 0.947 ( 0.582 0.000 -2.723) 2.785 0.951 ( 1.737 0.000 -2.237) 2.832 1.010 ( 4.909 0.000 5.789) 7.590 1.076 ( -2.924 0.000 -0.272) 2.937 1.079 ( 0.106 0.000 1.605) 1.609 1.134 ( -1.104 0.000 -1.232) 1.654 1.170 ( -1.133 0.000 2.865) 3.081 1.177 ( -1.551 0.000 0.608) 1.666 1.194 ( -2.235 0.000 0.252) 2.249 1.271 ( 4.046 0.000 -5.267) 6.642 1.275 ( -0.992 0.000 1.389) 1.707 1.308 ( -1.000 0.000 -1.577) 1.868 1.383 ( -2.001 0.000 1.498) 2.499 1.389 ( -3.550 0.000 0.321) 3.565 1.432 ( -0.845 0.000 2.063) 2.229 1.432 ( 1.387 0.000 2.437) 2.804 1.471 ( 3.469 0.000 4.180) 5.433 1.533 ( 2.901 0.000 0.095) 2.902 1.540 ( 3.746 0.000 0.232) 3.753 1.563 ( -0.006 0.000 3.160) 3.160 1.571 ( 0.076 0.000 -4.112) 4.113 1.603 ( -1.028 0.000 1.814) 2.085 1.629 ( 2.390 0.000 3.636) 4.351 1.657 ( -1.281 0.000 -1.743) 2.163 1.677 ( 0.042 0.000 -2.296) 2.297 1.697 ( 1.409 0.000 -3.742) 3.999 1.800 ( -1.863 0.000 -1.556) 2.427 1.812 ( -1.190 0.000 -1.318) 1.776 1.825 ( 0.468 0.000 -3.129) 3.164 1.839 ( 1.096 0.000 -2.074) 2.345 1.885 ( -0.051 0.000 2.347) 2.347 1.890 ( -4.523 0.000 0.506) 4.551 1.897 ( -1.484 0.000 -0.118) 1.489 1.943 ( 0.308 0.000 -1.978) 2.002 1.980 ( 0.438 0.000 1.955) 2.003 2.002 ( 0.035 0.000 -0.925) 0.926 2.013 ( -0.418 0.000 -1.221) 1.291 2.016 ( -0.087 0.000 -1.498) 1.500 2.042 ( -3.668 0.000 2.736) 4.576 2.063 ( 0.219 0.000 1.232) 1.251 2.113 ( 1.901 0.000 -0.248) 1.917 2.119 ( 1.259 0.000 -1.327) 1.829 2.208 ( -2.076 0.000 0.229) 2.089 2.223 ( -2.441 0.000 -1.146) 2.697 2.231 ( 0.469 0.000 4.726) 4.749 2.269 ( 1.807 0.000 -0.102) 1.810 2.301 ( 2.449 0.000 3.682) 4.422 2.375 ( 3.615 0.000 5.582) 6.650 2.407 ( -1.667 0.000 -4.970) 5.242 2.527 ( 1.478 0.000 -7.732) 7.872 2.648 ( -3.070 0.000 4.290) 5.276 2.729 ( -4.062 0.000 -3.178) 5.158 2.928 ( 0.741 0.000 1.642) 1.802 2.953 ( 2.552 0.000 1.322) 2.874 2.967 ( 0.522 0.000 -1.444) 1.535 2.999 ( 2.625 0.000 -2.624) 3.711 3.198 ( 0.548 0.000 0.500) 0.742 3.241 ( -0.412 0.000 -3.240) 3.267 4.563 ( -0.208 0.000 2.262) 2.272 4.594 ( -1.209 0.000 -0.539) 1.323 ======================= Grid point 100 (23/30) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 5.665 0.000 7.391) 9.312 0.720 ( 4.124 0.000 4.040) 5.774 0.807 ( 3.087 0.000 0.318) 3.104 0.815 ( 1.111 0.000 -5.993) 6.095 0.888 ( 3.518 0.000 1.505) 3.827 0.926 ( 2.758 0.000 -2.777) 3.914 0.947 ( -1.446 0.000 -1.165) 1.857 0.967 ( -0.668 0.000 -1.774) 1.896 1.000 ( -2.227 0.000 0.703) 2.335 1.015 ( -2.304 0.000 -0.648) 2.394 1.114 ( -1.141 0.000 1.028) 1.536 1.121 ( -0.440 0.000 0.431) 0.616 1.140 ( -2.044 0.000 0.416) 2.086 1.144 ( -2.650 0.000 0.593) 2.715 1.185 ( 2.743 0.000 5.750) 6.371 1.247 ( -1.200 0.000 1.678) 2.063 1.269 ( -3.306 0.000 -1.935) 3.830 1.292 ( -3.529 0.000 -1.599) 3.874 1.337 ( -1.004 0.000 1.130) 1.511 1.356 ( 1.947 0.000 -1.202) 2.288 1.447 ( 1.880 0.000 2.939) 3.489 1.474 ( 2.851 0.000 0.903) 2.991 1.504 ( 0.934 0.000 4.016) 4.123 1.543 ( -1.989 0.000 1.078) 2.262 1.557 ( -1.391 0.000 -0.228) 1.409 1.557 ( 0.066 0.000 0.032) 0.073 1.609 ( 1.925 0.000 3.147) 3.689 1.629 ( 3.402 0.000 1.358) 3.663 1.659 ( 0.936 0.000 -0.071) 0.939 1.662 ( -0.177 0.000 1.822) 1.831 1.677 ( 0.388 0.000 0.093) 0.399 1.719 ( 0.159 0.000 -2.104) 2.110 1.766 ( -1.375 0.000 -1.713) 2.196 1.775 ( -2.873 0.000 -1.324) 3.163 1.799 ( -3.176 0.000 0.859) 3.290 1.821 ( -3.941 0.000 -0.233) 3.948 1.840 ( 0.855 0.000 -2.120) 2.286 1.849 ( -0.042 0.000 -0.882) 0.883 1.912 ( 1.317 0.000 -1.867) 2.285 1.953 ( 0.415 0.000 -3.882) 3.905 1.975 ( -1.297 0.000 1.137) 1.724 1.998 ( 0.211 0.000 4.126) 4.131 2.008 ( 0.495 0.000 2.021) 2.081 2.017 ( 0.215 0.000 0.027) 0.217 2.025 ( 2.260 0.000 -1.530) 2.729 2.099 ( 1.900 0.000 0.732) 2.036 2.140 ( 0.220 0.000 1.039) 1.062 2.141 ( 0.700 0.000 -3.193) 3.269 2.171 ( -2.437 0.000 -1.056) 2.656 2.176 ( -0.461 0.000 -1.586) 1.652 2.257 ( 1.489 0.000 2.397) 2.822 2.300 ( 0.805 0.000 -0.664) 1.044 2.348 ( 2.393 0.000 1.352) 2.749 2.375 ( -1.095 0.000 -1.236) 1.652 2.440 ( 3.277 0.000 4.633) 5.675 2.550 ( 0.304 0.000 -3.725) 3.737 2.586 ( -2.627 0.000 1.327) 2.943 2.649 ( -3.957 0.000 -2.965) 4.944 2.945 ( 0.939 0.000 0.744) 1.198 2.965 ( -0.045 0.000 -1.055) 1.056 3.010 ( 2.405 0.000 0.664) 2.495 3.037 ( 1.156 0.000 -1.948) 2.266 3.211 ( 0.724 0.000 -0.967) 1.208 3.233 ( -0.450 0.000 -2.821) 2.857 4.560 ( -0.069 0.000 1.646) 1.648 4.573 ( -0.876 0.000 0.510) 1.013 ======================= Grid point 101 (24/30) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( -3.556 0.000 1.497) 3.858 0.720 ( 3.556 0.000 1.497) 3.858 0.856 ( -0.398 0.000 -0.329) 0.517 0.856 ( 0.398 0.000 -0.329) 0.517 0.909 ( -1.510 0.000 1.498) 2.127 0.909 ( 1.510 0.000 1.498) 2.127 0.961 ( -1.999 0.000 -1.006) 2.238 0.961 ( 1.999 0.000 -1.006) 2.238 0.996 ( -1.265 0.000 -2.364) 2.681 0.996 ( 1.265 0.000 -2.364) 2.681 1.098 ( -0.705 0.000 1.353) 1.526 1.098 ( 0.705 0.000 1.353) 1.526 1.114 ( -0.262 0.000 -0.101) 0.281 1.114 ( 0.262 0.000 -0.101) 0.281 1.207 ( -1.525 0.000 0.022) 1.526 1.207 ( 1.525 0.000 0.022) 1.526 1.244 ( -1.299 0.000 -0.146) 1.307 1.244 ( 1.299 0.000 -0.146) 1.307 1.366 ( -1.574 0.000 1.412) 2.114 1.366 ( 1.574 0.000 1.412) 2.114 1.487 ( -2.175 0.000 2.754) 3.509 1.487 ( 2.175 0.000 2.754) 3.509 1.523 ( -0.411 0.000 0.827) 0.923 1.523 ( 0.411 0.000 0.827) 0.923 1.548 ( -0.921 0.000 0.746) 1.186 1.548 ( 0.921 0.000 0.746) 1.186 1.637 ( -1.266 0.000 3.124) 3.371 1.637 ( 1.266 0.000 3.124) 3.371 1.669 ( -0.733 0.000 1.279) 1.474 1.669 ( 0.733 0.000 1.279) 1.474 1.684 ( -0.979 0.000 0.632) 1.165 1.684 ( 0.979 0.000 0.632) 1.165 1.763 ( -1.053 0.000 -1.298) 1.671 1.763 ( 1.053 0.000 -1.298) 1.671 1.769 ( -1.422 0.000 -0.814) 1.639 1.769 ( 1.422 0.000 -0.814) 1.639 1.850 ( -0.108 0.000 -1.693) 1.696 1.850 ( 0.108 0.000 -1.693) 1.696 1.935 ( -1.321 0.000 -3.752) 3.977 1.935 ( 1.321 0.000 -3.752) 3.977 1.985 ( -1.082 0.000 4.045) 4.187 1.985 ( 1.082 0.000 4.045) 4.187 2.019 ( -0.126 0.000 1.261) 1.268 2.019 ( 0.126 0.000 1.261) 1.268 2.085 ( -3.034 0.000 -2.273) 3.790 2.085 ( 3.034 0.000 -2.273) 3.790 2.135 ( -0.042 0.000 0.384) 0.386 2.135 ( 0.042 0.000 0.384) 0.386 2.172 ( -0.872 0.000 -2.137) 2.308 2.172 ( 0.872 0.000 -2.137) 2.308 2.286 ( -1.596 0.000 -0.129) 1.601 2.286 ( 1.596 0.000 -0.129) 1.601 2.373 ( -0.052 0.000 0.954) 0.955 2.373 ( 0.052 0.000 0.954) 0.955 2.504 ( -3.538 0.000 3.584) 5.037 2.504 ( 3.538 0.000 3.584) 5.037 2.591 ( -1.997 0.000 -4.039) 4.506 2.591 ( 1.997 0.000 -4.039) 4.506 2.960 ( -0.556 0.000 -0.226) 0.600 2.960 ( 0.556 0.000 -0.226) 0.600 3.041 ( -0.752 0.000 -0.568) 0.942 3.041 ( 0.752 0.000 -0.568) 0.942 3.223 ( -0.587 0.000 -2.193) 2.271 3.223 ( 0.587 0.000 -2.193) 2.271 4.562 ( -0.323 0.000 1.094) 1.141 4.562 ( 0.323 0.000 1.094) 1.141 ======================= Grid point 106 (25/30) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 2.782 2.782 10.523) 11.234 0.619 ( 2.082 2.082 9.610) 10.051 0.764 ( 1.269 1.269 -2.373) 2.976 0.804 ( 2.162 2.162 -7.189) 7.812 0.878 ( -0.538 -0.538 0.898) 1.177 0.895 ( 1.362 1.362 -0.350) 1.957 0.956 ( 1.066 1.066 -2.588) 2.995 0.963 ( 0.819 0.819 -3.062) 3.273 1.051 ( -0.465 -0.465 2.820) 2.896 1.052 ( -1.823 -1.823 0.503) 2.627 1.063 ( 1.222 1.222 2.412) 2.967 1.108 ( -1.775 -1.775 -0.447) 2.550 1.159 ( -1.220 -1.220 3.416) 3.827 1.172 ( -1.205 -1.205 0.920) 1.936 1.193 ( -0.364 -0.364 0.494) 0.713 1.206 ( -2.630 -2.630 0.571) 3.764 1.297 ( -0.854 -0.854 -0.334) 1.253 1.333 ( 2.642 2.642 -2.697) 4.608 1.373 ( -1.299 -1.299 1.485) 2.362 1.385 ( -0.534 -0.534 0.108) 0.763 1.411 ( -0.910 -0.910 0.873) 1.555 1.419 ( -0.743 -0.743 0.431) 1.135 1.494 ( 1.220 1.220 4.097) 4.445 1.519 ( -1.934 -1.934 2.873) 3.966 1.552 ( 0.653 0.653 2.950) 3.091 1.581 ( 1.624 1.624 -0.547) 2.360 1.591 ( -1.492 -1.492 3.078) 3.731 1.624 ( 3.452 3.452 -3.831) 6.206 1.630 ( 1.262 1.262 -2.567) 3.126 1.654 ( -0.553 -0.553 0.430) 0.893 1.677 ( 0.752 0.752 -1.515) 1.851 1.701 ( 0.617 0.617 -1.668) 1.883 1.767 ( -1.606 -1.606 -0.552) 2.338 1.803 ( -0.674 -0.674 -3.017) 3.164 1.828 ( 0.294 0.294 0.470) 0.628 1.871 ( -0.861 -0.861 1.434) 1.881 1.872 ( 0.471 0.471 0.025) 0.666 1.891 ( 0.463 0.463 -2.564) 2.647 1.921 ( -0.524 -0.524 0.184) 0.764 1.921 ( 0.083 0.083 1.832) 1.836 1.946 ( -2.676 -2.676 -0.190) 3.789 1.986 ( -0.790 -0.790 -2.939) 3.144 2.019 ( 1.162 1.162 0.094) 1.647 2.025 ( 0.022 0.022 0.465) 0.466 2.045 ( -0.712 -0.712 -0.052) 1.008 2.073 ( 0.123 0.123 1.687) 1.696 2.076 ( -0.676 -0.676 -1.332) 1.640 2.111 ( -0.909 -0.909 -1.423) 1.918 2.193 ( 0.805 0.805 3.033) 3.240 2.197 ( -0.916 -0.916 1.493) 1.976 2.273 ( -0.044 -0.044 1.310) 1.312 2.298 ( 1.163 1.163 -0.367) 1.685 2.300 ( 1.243 1.243 2.490) 3.048 2.393 ( -0.334 -0.334 -4.079) 4.106 2.403 ( 2.164 2.164 3.977) 5.019 2.537 ( 1.133 1.133 -6.973) 7.154 2.628 ( -1.838 -1.838 3.971) 4.746 2.701 ( -2.673 -2.673 -2.891) 4.759 2.946 ( 1.258 1.258 1.386) 2.256 2.970 ( 1.795 1.795 1.070) 2.755 2.981 ( 0.858 0.858 -1.563) 1.979 3.007 ( 1.163 1.163 -2.364) 2.880 3.201 ( 0.358 0.358 0.036) 0.508 3.238 ( -0.320 -0.320 -3.059) 3.093 4.561 ( -0.191 -0.191 2.009) 2.027 4.584 ( -0.869 -0.869 -0.036) 1.229 ======================= Grid point 107 (26/30) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 4.986 3.730 6.736) 9.173 0.710 ( 4.993 -0.114 5.586) 7.493 0.803 ( 2.540 -0.539 -0.808) 2.719 0.826 ( 0.579 1.435 -5.741) 5.946 0.889 ( 0.770 -0.275 0.726) 1.094 0.918 ( 0.520 -0.953 -1.255) 1.659 0.961 ( -1.264 1.132 -1.970) 2.600 0.975 ( -0.041 0.637 -0.980) 1.169 1.000 ( -1.512 -0.104 0.240) 1.535 1.012 ( -1.238 0.003 -0.688) 1.417 1.077 ( -1.426 -3.192 0.575) 3.543 1.089 ( 0.193 -1.725 0.198) 1.747 1.129 ( -2.013 -1.485 0.706) 2.599 1.140 ( -1.629 -1.478 0.916) 2.382 1.168 ( -1.100 -3.309 0.723) 3.561 1.185 ( -1.850 -0.826 -0.723) 2.151 1.308 ( 0.146 2.168 3.013) 3.715 1.323 ( -0.826 0.427 1.125) 1.460 1.330 ( -2.934 -0.290 0.621) 3.013 1.385 ( 0.888 2.641 -1.983) 3.420 1.424 ( 1.753 -3.169 0.914) 3.735 1.431 ( 1.850 -1.724 0.345) 2.552 1.492 ( -0.492 -2.172 2.934) 3.684 1.511 ( -0.477 -1.102 0.262) 1.229 1.538 ( -2.226 -1.294 1.490) 2.975 1.558 ( -2.541 -2.996 1.521) 4.213 1.573 ( 1.769 -0.351 2.921) 3.433 1.635 ( -0.781 -2.941 -1.734) 3.502 1.675 ( 1.043 1.317 -1.566) 2.297 1.683 ( 0.917 1.932 0.623) 2.227 1.699 ( 1.500 2.548 0.958) 3.108 1.717 ( 1.074 0.489 -0.662) 1.353 1.756 ( 0.530 0.274 0.430) 0.735 1.782 ( -1.190 -0.185 -1.565) 1.975 1.814 ( -3.238 1.903 2.113) 4.309 1.824 ( -1.985 1.109 1.612) 2.787 1.869 ( -0.234 0.222 -0.102) 0.338 1.885 ( -0.362 1.924 1.009) 2.202 1.907 ( 0.124 0.852 -3.332) 3.441 1.916 ( 0.174 -2.551 -0.226) 2.567 1.971 ( 0.911 1.055 -1.405) 1.979 1.979 ( 1.954 -1.285 -0.453) 2.382 2.006 ( -0.839 1.040 0.852) 1.585 2.027 ( -0.008 -1.170 -0.251) 1.196 2.045 ( -0.507 0.490 -1.059) 1.272 2.080 ( -0.550 -3.755 -1.954) 4.268 2.091 ( 2.510 0.706 0.947) 2.774 2.126 ( 2.211 -1.709 -0.264) 2.807 2.169 ( -1.594 0.514 2.300) 2.845 2.219 ( 0.491 1.167 0.448) 1.343 2.245 ( -0.958 -0.439 2.473) 2.688 2.303 ( -0.969 -1.188 0.929) 1.793 2.335 ( 1.927 0.063 -0.129) 1.932 2.383 ( -0.117 0.160 -4.341) 4.346 2.467 ( 3.543 2.721 3.563) 5.714 2.559 ( 0.568 1.060 -3.693) 3.884 2.589 ( -1.695 0.064 1.400) 2.200 2.643 ( -3.075 -0.945 -2.564) 4.114 2.965 ( 0.868 1.976 0.566) 2.231 2.984 ( -0.103 1.829 -1.085) 2.129 3.014 ( 2.100 0.355 0.410) 2.169 3.035 ( 1.137 -0.217 -1.644) 2.011 3.210 ( 0.548 -0.008 -1.002) 1.142 3.230 ( -0.444 -0.255 -2.663) 2.712 4.558 ( -0.081 -0.190 1.510) 1.524 4.568 ( -0.698 -0.448 0.616) 1.033 ======================= Grid point 108 (27/30) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -2.161 2.308 2.477) 4.017 0.748 ( 2.161 2.308 2.477) 4.017 0.840 ( -1.912 -1.101 0.217) 2.217 0.840 ( 1.912 -1.101 0.217) 2.217 0.884 ( -2.432 -2.323 -0.280) 3.374 0.884 ( 2.432 -2.323 -0.280) 3.374 0.968 ( -1.930 0.721 0.429) 2.105 0.968 ( 1.930 0.721 0.429) 2.105 1.005 ( -1.343 0.114 -2.187) 2.569 1.005 ( 1.343 0.114 -2.187) 2.569 1.070 ( -1.862 -1.349 0.505) 2.354 1.070 ( 1.862 -1.349 0.505) 2.354 1.114 ( -1.348 -0.717 0.214) 1.542 1.114 ( 1.348 -0.717 0.214) 1.542 1.160 ( -0.190 -2.126 -1.519) 2.620 1.160 ( 0.190 -2.126 -1.519) 2.620 1.279 ( -0.288 0.336 0.314) 0.543 1.279 ( 0.288 0.336 0.314) 0.543 1.376 ( -1.916 0.998 0.859) 2.325 1.376 ( 1.916 0.998 0.859) 2.325 1.465 ( -1.235 -2.149 1.192) 2.750 1.465 ( 1.235 -2.149 1.192) 2.750 1.477 ( -2.165 -4.022 1.313) 4.753 1.477 ( 2.165 -4.022 1.313) 4.753 1.526 ( -0.335 -1.164 1.184) 1.694 1.526 ( 0.335 -1.164 1.184) 1.694 1.613 ( -1.749 -0.675 1.007) 2.128 1.613 ( 1.749 -0.675 1.007) 2.128 1.682 ( -0.463 -0.201 -0.356) 0.618 1.682 ( 0.463 -0.201 -0.356) 0.618 1.719 ( -0.550 1.815 1.296) 2.297 1.719 ( 0.550 1.815 1.296) 2.297 1.775 ( -1.068 0.953 1.765) 2.272 1.775 ( 1.068 0.953 1.765) 2.272 1.783 ( -1.633 1.551 0.578) 2.325 1.783 ( 1.633 1.551 0.578) 2.325 1.878 ( -0.784 1.128 -0.999) 1.698 1.878 ( 0.784 1.128 -0.999) 1.698 1.914 ( -0.368 0.137 -1.539) 1.588 1.914 ( 0.368 0.137 -1.539) 1.588 1.987 ( -1.011 0.821 0.431) 1.371 1.987 ( 1.011 0.821 0.431) 1.371 2.022 ( -1.868 -0.595 -0.247) 1.976 2.022 ( 1.868 -0.595 -0.247) 1.976 2.048 ( -1.713 -2.741 -1.238) 3.461 2.048 ( 1.713 -2.741 -1.238) 3.461 2.136 ( -1.837 0.099 1.559) 2.412 2.136 ( 1.837 0.099 1.559) 2.412 2.184 ( -3.032 0.414 -1.314) 3.330 2.184 ( 3.032 0.414 -1.314) 3.330 2.269 ( -2.128 -1.684 2.701) 3.829 2.269 ( 2.128 -1.684 2.701) 3.829 2.370 ( -1.467 -0.028 -2.476) 2.879 2.370 ( 1.467 -0.028 -2.476) 2.879 2.528 ( -2.832 2.025 2.482) 4.276 2.528 ( 2.832 2.025 2.482) 4.276 2.597 ( -1.653 0.306 -3.275) 3.681 2.597 ( 1.653 0.306 -3.275) 3.681 2.979 ( -0.507 1.884 -0.296) 1.973 2.979 ( 0.507 1.884 -0.296) 1.973 3.040 ( -0.586 -0.026 -0.607) 0.844 3.040 ( 0.586 -0.026 -0.607) 0.844 3.221 ( -0.547 -0.228 -2.006) 2.092 3.221 ( 0.547 -0.228 -2.006) 2.092 4.559 ( -0.260 -0.256 1.057) 1.118 4.559 ( 0.260 -0.256 1.057) 1.118 ======================= Grid point 114 (28/30) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 1.862 1.862 5.853) 6.419 0.773 ( 4.237 4.237 2.569) 6.520 0.801 ( 1.189 1.189 0.401) 1.729 0.844 ( -2.031 -2.031 2.007) 3.504 0.878 ( 0.888 0.888 -3.473) 3.693 0.880 ( -2.796 -2.796 -0.729) 4.021 0.968 ( -0.982 -0.982 1.777) 2.255 0.980 ( -0.249 -0.249 -0.303) 0.465 1.000 ( 0.245 0.245 -2.099) 2.127 1.010 ( -0.250 -0.250 -2.726) 2.749 1.035 ( 0.006 0.006 1.637) 1.637 1.086 ( 0.394 0.394 -1.691) 1.781 1.096 ( -0.318 -0.318 -0.128) 0.468 1.113 ( -0.221 -0.221 -1.227) 1.267 1.139 ( -0.876 -0.876 0.402) 1.302 1.155 ( -2.078 -2.078 -1.343) 3.231 1.298 ( -2.503 -2.503 0.239) 3.548 1.302 ( -2.701 -2.701 -0.113) 3.822 1.345 ( 0.639 0.639 1.396) 1.663 1.351 ( -2.111 -2.111 0.261) 2.997 1.405 ( -2.750 -2.750 1.113) 4.046 1.425 ( 0.981 0.981 -0.892) 1.649 1.468 ( 0.190 0.190 0.116) 0.292 1.473 ( -2.761 -2.761 -0.675) 3.962 1.501 ( -1.713 -1.713 2.371) 3.389 1.516 ( -0.260 -0.260 1.939) 1.973 1.602 ( 2.302 2.302 2.208) 3.934 1.612 ( 0.629 0.629 -0.961) 1.310 1.678 ( -0.964 -0.964 -1.092) 1.747 1.692 ( -0.625 -0.625 -0.026) 0.884 1.707 ( -0.312 -0.312 0.975) 1.071 1.734 ( 1.149 1.149 -0.612) 1.737 1.760 ( -1.855 -1.855 1.226) 2.895 1.770 ( 0.349 0.349 0.775) 0.919 1.832 ( -1.293 -1.293 2.317) 2.951 1.851 ( 0.165 0.165 3.474) 3.482 1.876 ( 1.013 1.013 0.795) 1.638 1.897 ( 2.709 2.709 -0.696) 3.893 1.935 ( 0.938 0.938 -1.594) 2.074 1.936 ( 0.015 0.015 2.247) 2.247 1.940 ( 1.242 1.242 -2.301) 2.895 1.993 ( -0.347 -0.347 0.935) 1.056 1.996 ( 0.708 0.708 -0.967) 1.392 2.023 ( -1.899 -1.899 -1.616) 3.134 2.040 ( 0.274 0.274 -2.179) 2.214 2.059 ( 0.274 0.274 -2.173) 2.207 2.110 ( 1.173 1.173 1.024) 1.950 2.115 ( 1.492 1.492 1.482) 2.578 2.163 ( -1.231 -1.231 4.280) 4.620 2.212 ( -0.772 -0.772 7.336) 7.417 2.236 ( -1.541 -1.541 -1.360) 2.569 2.260 ( -2.336 -2.336 3.414) 4.751 2.353 ( 1.343 1.343 -4.459) 4.847 2.385 ( 0.116 0.116 -7.576) 7.578 2.524 ( 2.825 2.825 2.013) 4.474 2.582 ( 0.850 0.850 -3.309) 3.521 2.584 ( -0.457 -0.457 1.544) 1.674 2.616 ( -1.459 -1.459 -1.556) 2.584 3.005 ( 1.623 1.623 -0.048) 2.296 3.018 ( 0.987 0.987 -1.014) 1.725 3.024 ( 0.871 0.871 -0.053) 1.232 3.034 ( 0.392 0.392 -1.144) 1.271 3.211 ( 0.126 0.126 -1.168) 1.181 3.224 ( -0.425 -0.425 -2.196) 2.277 4.554 ( -0.130 -0.130 1.228) 1.242 4.559 ( -0.414 -0.414 0.796) 0.989 ======================= Grid point 115 (29/30) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -4.119 -1.110 3.882) 5.768 0.761 ( 4.119 -1.110 3.882) 5.768 0.819 ( -2.302 -1.930 -0.559) 3.056 0.819 ( 2.302 -1.930 -0.559) 3.056 0.875 ( -2.443 2.344 1.148) 3.575 0.875 ( 2.443 2.344 1.148) 3.575 0.967 ( -1.046 -0.678 0.566) 1.369 0.967 ( 1.046 -0.678 0.566) 1.369 1.010 ( -1.597 1.408 -1.648) 2.692 1.010 ( 1.597 1.408 -1.648) 2.692 1.052 ( -2.727 -1.201 -1.026) 3.152 1.052 ( 2.727 -1.201 -1.026) 3.152 1.120 ( -0.128 1.259 -0.757) 1.475 1.120 ( 0.128 1.259 -0.757) 1.475 1.134 ( -0.221 -0.556 -1.497) 1.612 1.134 ( 0.221 -0.556 -1.497) 1.612 1.256 ( -0.625 -1.896 -0.291) 2.017 1.256 ( 0.625 -1.896 -0.291) 2.017 1.350 ( -1.858 -3.515 0.332) 3.990 1.350 ( 1.858 -3.515 0.332) 3.990 1.386 ( -2.977 -3.870 -1.279) 5.047 1.386 ( 2.977 -3.870 -1.279) 5.047 1.470 ( -0.099 0.975 1.075) 1.455 1.470 ( 0.099 0.975 1.075) 1.455 1.501 ( -1.338 -0.936 0.882) 1.856 1.501 ( 1.338 -0.936 0.882) 1.856 1.627 ( -0.360 1.406 2.199) 2.635 1.627 ( 0.360 1.406 2.199) 2.635 1.671 ( -1.056 -0.363 -0.970) 1.479 1.671 ( 1.056 -0.363 -0.970) 1.479 1.723 ( -1.596 -1.214 1.406) 2.449 1.723 ( 1.596 -1.214 1.406) 2.449 1.766 ( -1.591 -1.125 -1.908) 2.727 1.766 ( 1.591 -1.125 -1.908) 2.727 1.820 ( -1.721 1.779 3.965) 4.675 1.820 ( 1.721 1.779 3.965) 4.675 1.896 ( -0.925 1.815 1.308) 2.420 1.896 ( 0.925 1.815 1.308) 2.420 1.958 ( -0.431 2.277 -1.602) 2.818 1.958 ( 0.431 2.277 -1.602) 2.818 1.984 ( -1.812 -1.342 1.278) 2.592 1.984 ( 1.812 -1.342 1.278) 2.592 2.005 ( -0.892 -0.981 -0.869) 1.585 2.005 ( 0.892 -0.981 -0.869) 1.585 2.034 ( -1.092 2.025 -1.884) 2.974 2.034 ( 1.092 2.025 -1.884) 2.974 2.136 ( -1.350 -0.030 3.171) 3.447 2.136 ( 1.350 -0.030 3.171) 3.447 2.176 ( -3.721 -1.000 0.752) 3.926 2.176 ( 3.721 -1.000 0.752) 3.926 2.224 ( -1.416 -2.997 4.909) 5.923 2.224 ( 1.416 -2.997 4.909) 5.923 2.378 ( -1.007 0.698 -7.311) 7.413 2.378 ( 1.007 0.698 -7.311) 7.413 2.564 ( -1.453 1.535 1.076) 2.372 2.564 ( 1.453 1.535 1.076) 2.372 2.597 ( -0.661 -0.253 -1.606) 1.755 2.597 ( 0.661 -0.253 -1.606) 1.755 3.020 ( -0.300 2.013 -0.584) 2.117 3.020 ( 0.300 2.013 -0.584) 2.117 3.040 ( -0.300 0.024 -0.704) 0.766 3.040 ( 0.300 0.024 -0.704) 0.766 3.216 ( -0.360 -0.267 -1.589) 1.651 3.216 ( 0.360 -0.267 -1.589) 1.651 4.554 ( -0.130 -0.231 0.980) 1.016 4.554 ( 0.130 -0.231 0.980) 1.016 ======================= Grid point 125 (30/30) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 0.000 0.000 3.762) 3.762 0.744 ( 0.000 0.000 3.762) 3.762 0.795 ( 0.000 0.000 -0.691) 0.691 0.795 ( 0.000 0.000 -0.691) 0.691 0.904 ( 0.000 0.000 3.345) 3.345 0.904 ( 0.000 0.000 3.345) 3.345 0.966 ( 0.000 0.000 -0.353) 0.353 0.966 ( 0.000 0.000 -0.353) 0.353 1.033 ( -0.000 -0.000 -1.399) 1.399 1.033 ( 0.000 0.000 -1.399) 1.399 1.039 ( 0.000 0.000 -2.420) 2.420 1.039 ( 0.000 0.000 -2.420) 2.420 1.109 ( 0.000 0.000 -0.168) 0.168 1.109 ( 0.000 0.000 -0.168) 0.168 1.153 ( 0.000 0.000 -1.391) 1.391 1.153 ( 0.000 0.000 -1.391) 1.391 1.234 ( 0.000 0.000 -1.092) 1.092 1.234 ( 0.000 0.000 -1.092) 1.092 1.303 ( 0.000 0.000 1.000) 1.000 1.303 ( 0.000 0.000 1.000) 1.000 1.347 ( 0.000 0.000 -3.081) 3.081 1.347 ( 0.000 0.000 -3.081) 3.081 1.471 ( 0.000 0.000 2.070) 2.070 1.471 ( 0.000 0.000 2.070) 2.070 1.502 ( 0.000 0.000 -0.613) 0.613 1.502 ( 0.000 0.000 -0.613) 0.613 1.636 ( 0.000 0.000 2.399) 2.399 1.636 ( 0.000 0.000 2.399) 2.399 1.675 ( 0.000 0.000 0.633) 0.633 1.675 ( 0.000 0.000 0.633) 0.633 1.706 ( 0.000 0.000 1.284) 1.284 1.706 ( 0.000 0.000 1.284) 1.284 1.752 ( 0.000 0.000 -2.904) 2.904 1.752 ( 0.000 0.000 -2.904) 2.904 1.838 ( 0.000 0.000 2.152) 2.152 1.838 ( 0.000 0.000 2.152) 2.152 1.932 ( -0.000 -0.000 3.712) 3.712 1.932 ( 0.000 0.000 3.712) 3.712 1.947 ( 0.000 0.000 0.267) 0.267 1.947 ( 0.000 0.000 0.267) 0.267 1.985 ( 0.000 0.000 -1.405) 1.405 1.985 ( 0.000 0.000 -1.405) 1.405 2.000 ( 0.000 0.000 -1.141) 1.141 2.000 ( 0.000 0.000 -1.141) 1.141 2.067 ( 0.000 0.000 -0.943) 0.943 2.067 ( 0.000 0.000 -0.943) 0.943 2.137 ( -0.000 -0.000 1.966) 1.966 2.137 ( 0.000 0.000 1.966) 1.966 2.165 ( -0.000 -0.000 0.658) 0.658 2.165 ( 0.000 0.000 0.658) 0.658 2.178 ( 0.000 0.000 8.183) 8.183 2.178 ( 0.000 0.000 8.183) 8.183 2.387 ( 0.000 0.000 -9.172) 9.172 2.387 ( 0.000 0.000 -9.172) 9.172 2.579 ( 0.000 0.000 0.542) 0.542 2.579 ( 0.000 0.000 0.542) 0.542 2.594 ( 0.000 0.000 -0.641) 0.641 2.594 ( 0.000 0.000 -0.641) 0.641 3.040 ( 0.000 0.000 -0.586) 0.586 3.040 ( 0.000 0.000 -0.586) 0.586 3.042 ( 0.000 0.000 -0.951) 0.951 3.042 ( 0.000 0.000 -0.951) 0.951 3.213 ( 0.000 0.000 -1.344) 1.344 3.213 ( 0.000 0.000 -1.344) 1.344 4.552 ( 0.000 0.000 0.942) 0.942 4.552 ( 0.000 0.000 0.942) 0.942 =================== 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 3/11880 10.0 15.245 15.245 13.918 0.000 0.000 0.000 3/11880 20.0 2.769 2.769 2.666 0.000 0.000 0.000 3/11880 30.0 1.386 1.386 1.366 0.000 0.000 0.000 3/11880 40.0 0.931 0.931 0.933 0.000 0.000 0.000 3/11880 50.0 0.707 0.707 0.716 0.000 0.000 0.000 3/11880 60.0 0.573 0.573 0.584 0.000 0.000 0.000 3/11880 70.0 0.483 0.483 0.494 0.000 0.000 0.000 3/11880 80.0 0.418 0.418 0.429 0.000 0.000 0.000 3/11880 90.0 0.369 0.369 0.380 0.000 0.000 0.000 3/11880 100.0 0.330 0.330 0.341 0.000 0.000 0.000 3/11880 110.0 0.299 0.299 0.309 0.000 0.000 0.000 3/11880 120.0 0.273 0.273 0.283 0.000 0.000 0.000 3/11880 130.0 0.252 0.252 0.261 0.000 0.000 0.000 3/11880 140.0 0.233 0.233 0.242 0.000 0.000 0.000 3/11880 150.0 0.217 0.217 0.225 0.000 0.000 0.000 3/11880 160.0 0.204 0.204 0.211 0.000 0.000 0.000 3/11880 170.0 0.191 0.191 0.199 0.000 0.000 0.000 3/11880 180.0 0.181 0.181 0.187 0.000 0.000 0.000 3/11880 190.0 0.171 0.171 0.178 0.000 0.000 0.000 3/11880 200.0 0.162 0.162 0.169 0.000 0.000 0.000 3/11880 210.0 0.155 0.155 0.161 0.000 0.000 0.000 3/11880 220.0 0.147 0.147 0.153 0.000 0.000 0.000 3/11880 230.0 0.141 0.141 0.147 0.000 0.000 0.000 3/11880 240.0 0.135 0.135 0.140 0.000 0.000 0.000 3/11880 250.0 0.130 0.130 0.135 0.000 0.000 0.000 3/11880 260.0 0.125 0.125 0.130 0.000 0.000 0.000 3/11880 270.0 0.120 0.120 0.125 0.000 0.000 0.000 3/11880 280.0 0.116 0.116 0.120 0.000 0.000 0.000 3/11880 290.0 0.112 0.112 0.116 0.000 0.000 0.000 3/11880 300.0 0.108 0.108 0.112 0.000 0.000 0.000 3/11880 310.0 0.104 0.104 0.109 0.000 0.000 0.000 3/11880 320.0 0.101 0.101 0.105 0.000 0.000 0.000 3/11880 330.0 0.098 0.098 0.102 0.000 0.000 0.000 3/11880 340.0 0.095 0.095 0.099 0.000 0.000 0.000 3/11880 350.0 0.092 0.092 0.096 0.000 0.000 0.000 3/11880 360.0 0.090 0.090 0.094 0.000 0.000 0.000 3/11880 370.0 0.087 0.087 0.091 0.000 0.000 0.000 3/11880 380.0 0.085 0.085 0.089 0.000 0.000 0.000 3/11880 390.0 0.083 0.083 0.086 0.000 0.000 0.000 3/11880 400.0 0.081 0.081 0.084 0.000 0.000 0.000 3/11880 410.0 0.079 0.079 0.082 0.000 0.000 0.000 3/11880 420.0 0.077 0.077 0.080 0.000 0.000 0.000 3/11880 430.0 0.075 0.075 0.078 0.000 0.000 0.000 3/11880 440.0 0.073 0.073 0.076 0.000 0.000 0.000 3/11880 450.0 0.072 0.072 0.075 0.000 0.000 0.000 3/11880 460.0 0.070 0.070 0.073 0.000 0.000 0.000 3/11880 470.0 0.069 0.069 0.072 0.000 0.000 0.000 3/11880 480.0 0.067 0.067 0.070 0.000 0.000 0.000 3/11880 490.0 0.066 0.066 0.069 0.000 0.000 0.000 3/11880 500.0 0.065 0.065 0.067 0.000 0.000 0.000 3/11880 510.0 0.063 0.063 0.066 0.000 0.000 0.000 3/11880 520.0 0.062 0.062 0.065 0.000 0.000 0.000 3/11880 530.0 0.061 0.061 0.063 0.000 0.000 0.000 3/11880 540.0 0.060 0.060 0.062 0.000 0.000 0.000 3/11880 550.0 0.059 0.059 0.061 0.000 0.000 0.000 3/11880 560.0 0.058 0.058 0.060 0.000 0.000 0.000 3/11880 570.0 0.057 0.057 0.059 0.000 0.000 0.000 3/11880 580.0 0.056 0.056 0.058 0.000 0.000 0.000 3/11880 590.0 0.055 0.055 0.057 0.000 0.000 0.000 3/11880 600.0 0.054 0.054 0.056 0.000 0.000 0.000 3/11880 610.0 0.053 0.053 0.055 0.000 0.000 0.000 3/11880 620.0 0.052 0.052 0.054 0.000 0.000 0.000 3/11880 630.0 0.051 0.051 0.053 0.000 0.000 0.000 3/11880 640.0 0.050 0.050 0.053 0.000 0.000 0.000 3/11880 650.0 0.050 0.050 0.052 0.000 0.000 0.000 3/11880 660.0 0.049 0.049 0.051 0.000 0.000 0.000 3/11880 670.0 0.048 0.048 0.050 0.000 0.000 0.000 3/11880 680.0 0.048 0.048 0.049 0.000 0.000 0.000 3/11880 690.0 0.047 0.047 0.049 0.000 0.000 0.000 3/11880 700.0 0.046 0.046 0.048 0.000 0.000 0.000 3/11880 710.0 0.045 0.045 0.047 0.000 0.000 0.000 3/11880 720.0 0.045 0.045 0.047 0.000 0.000 0.000 3/11880 730.0 0.044 0.044 0.046 0.000 0.000 0.000 3/11880 740.0 0.044 0.044 0.045 0.000 0.000 0.000 3/11880 750.0 0.043 0.043 0.045 0.000 0.000 0.000 3/11880 760.0 0.043 0.043 0.044 0.000 0.000 0.000 3/11880 770.0 0.042 0.042 0.044 0.000 0.000 0.000 3/11880 780.0 0.041 0.041 0.043 0.000 0.000 0.000 3/11880 790.0 0.041 0.041 0.043 0.000 0.000 0.000 3/11880 800.0 0.040 0.040 0.042 0.000 0.000 0.000 3/11880 810.0 0.040 0.040 0.042 0.000 0.000 0.000 3/11880 820.0 0.039 0.039 0.041 0.000 0.000 0.000 3/11880 830.0 0.039 0.039 0.041 0.000 0.000 0.000 3/11880 840.0 0.038 0.038 0.040 0.000 0.000 0.000 3/11880 850.0 0.038 0.038 0.040 0.000 0.000 0.000 3/11880 860.0 0.038 0.038 0.039 0.000 0.000 0.000 3/11880 870.0 0.037 0.037 0.039 0.000 0.000 0.000 3/11880 880.0 0.037 0.037 0.038 0.000 0.000 0.000 3/11880 890.0 0.036 0.036 0.038 0.000 0.000 0.000 3/11880 900.0 0.036 0.036 0.037 0.000 0.000 0.000 3/11880 910.0 0.035 0.035 0.037 0.000 0.000 0.000 3/11880 920.0 0.035 0.035 0.037 0.000 0.000 0.000 3/11880 930.0 0.035 0.035 0.036 0.000 0.000 0.000 3/11880 940.0 0.034 0.034 0.036 0.000 0.000 0.000 3/11880 950.0 0.034 0.034 0.035 0.000 0.000 0.000 3/11880 960.0 0.034 0.034 0.035 0.000 0.000 0.000 3/11880 970.0 0.033 0.033 0.035 0.000 0.000 0.000 3/11880 980.0 0.033 0.033 0.034 0.000 0.000 0.000 3/11880 990.0 0.033 0.033 0.034 0.000 0.000 0.000 3/11880 1000.0 0.032 0.032 0.034 0.000 0.000 0.000 3/11880 Thermal conductivity related properties were written into "kappa-m665.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:18:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|