----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:01:04]------------------------- 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 1 2] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.082651871032557 0.000000000000000 0.000000000000000 b 0.000000000000000 11.145464590000000 0.000000000000000 c -0.272782387045021 0.000000000000000 8.362436509121636 Atomic positions (fractional): *1 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 *2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 4 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 *5 Ga 0.97401892706598 0.75000000000000 0.96848749870147 69.723 *6 Ga 0.13184554480673 0.25000000000000 0.75848263739388 69.723 7 Ga 0.02598107293402 0.25000000000000 0.03151250129853 69.723 8 Ga 0.86815445519327 0.75000000000000 0.24151736260612 69.723 *9 I 0.66153949972217 0.25000000000000 0.06767331276233 126.904 *10 I 0.34188577124332 0.43253361536211 0.68150285280155 126.904 11 I 0.65811422875668 0.93253361536211 0.31849714719845 126.904 12 I 0.65811422875668 0.56746638463789 0.31849714719845 126.904 *13 I 0.82790360739347 0.93471811206396 0.81276871117431 126.904 14 I 0.17209639260653 0.43471811206396 0.18723128882569 126.904 15 I 0.17209639260653 0.06528188793604 0.18723128882569 126.904 16 I 0.82790360739347 0.56528188793604 0.81276871117431 126.904 17 I 0.33846050027783 0.75000000000000 0.93232668723767 126.904 *18 I 0.85806295826429 0.25000000000000 0.54210535816771 126.904 19 I 0.14193704173571 0.75000000000000 0.45789464183229 126.904 20 I 0.34188577124332 0.06746638463788 0.68150285280155 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.082651871032557 0.000000000000000 0.000000000000000 b 0.000000000000000 11.145464590000000 0.000000000000000 c -0.272782387045021 0.000000000000000 8.362436509121636 Atomic positions (fractional): *1 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 *2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 2 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 3 4 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 4 *5 Ga 0.97401892706598 0.75000000000000 0.96848749870147 69.723 > 5 *6 Ga 0.13184554480673 0.25000000000000 0.75848263739388 69.723 > 6 7 Ga 0.02598107293402 0.25000000000000 0.03151250129853 69.723 > 7 8 Ga 0.86815445519327 0.75000000000000 0.24151736260612 69.723 > 8 *9 I 0.66153949972217 0.25000000000000 0.06767331276233 126.904 > 9 *10 I 0.34188577124332 0.43253361536211 0.68150285280155 126.904 > 10 11 I 0.65811422875668 0.93253361536211 0.31849714719845 126.904 > 11 12 I 0.65811422875668 0.56746638463789 0.31849714719845 126.904 > 12 *13 I 0.82790360739347 0.93471811206396 0.81276871117431 126.904 > 13 14 I 0.17209639260653 0.43471811206396 0.18723128882569 126.904 > 14 15 I 0.17209639260653 0.06528188793604 0.18723128882569 126.904 > 15 16 I 0.82790360739347 0.56528188793604 0.81276871117431 126.904 > 16 17 I 0.33846050027783 0.75000000000000 0.93232668723767 126.904 > 17 *18 I 0.85806295826429 0.25000000000000 0.54210535816771 126.904 > 18 19 I 0.14193704173571 0.75000000000000 0.45789464183229 126.904 > 19 20 I 0.34188577124332 0.06746638463788 0.68150285280155 126.904 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.165303742065113 0.000000000000000 0.000000000000000 b 0.000000000000000 11.145464590000000 0.000000000000000 c -0.545564774090042 0.000000000000000 16.724873018243272 Atomic positions (fractional): *1 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 *5 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 2 6 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 2 7 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 2 8 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 2 9 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 3 10 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 3 11 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 3 12 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 3 13 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 4 14 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 4 15 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 4 16 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 4 *17 Ga 0.48700946353299 0.75000000000000 0.48424374935074 69.723 > 5 18 Ga 0.98700946353299 0.75000000000000 0.48424374935074 69.723 > 5 19 Ga 0.48700946353299 0.75000000000000 0.98424374935074 69.723 > 5 20 Ga 0.98700946353299 0.75000000000000 0.98424374935074 69.723 > 5 *21 Ga 0.06592277240336 0.25000000000000 0.37924131869694 69.723 > 6 22 Ga 0.56592277240336 0.25000000000000 0.37924131869694 69.723 > 6 23 Ga 0.06592277240336 0.25000000000000 0.87924131869694 69.723 > 6 24 Ga 0.56592277240336 0.25000000000000 0.87924131869694 69.723 > 6 25 Ga 0.01299053646701 0.25000000000000 0.01575625064926 69.723 > 7 26 Ga 0.51299053646701 0.25000000000000 0.01575625064926 69.723 > 7 27 Ga 0.01299053646701 0.25000000000000 0.51575625064926 69.723 > 7 28 Ga 0.51299053646701 0.25000000000000 0.51575625064926 69.723 > 7 29 Ga 0.43407722759664 0.75000000000000 0.12075868130306 69.723 > 8 30 Ga 0.93407722759664 0.75000000000000 0.12075868130306 69.723 > 8 31 Ga 0.43407722759664 0.75000000000000 0.62075868130306 69.723 > 8 32 Ga 0.93407722759664 0.75000000000000 0.62075868130306 69.723 > 8 *33 I 0.33076974986109 0.25000000000000 0.03383665638117 126.904 > 9 34 I 0.83076974986109 0.25000000000000 0.03383665638117 126.904 > 9 35 I 0.33076974986109 0.25000000000000 0.53383665638117 126.904 > 9 36 I 0.83076974986109 0.25000000000000 0.53383665638117 126.904 > 9 *37 I 0.17094288562166 0.43253361536211 0.34075142640078 126.904 > 10 38 I 0.67094288562166 0.43253361536211 0.34075142640078 126.904 > 10 39 I 0.17094288562166 0.43253361536211 0.84075142640078 126.904 > 10 40 I 0.67094288562166 0.43253361536211 0.84075142640078 126.904 > 10 41 I 0.32905711437834 0.93253361536211 0.15924857359922 126.904 > 11 42 I 0.82905711437834 0.93253361536211 0.15924857359922 126.904 > 11 43 I 0.32905711437834 0.93253361536211 0.65924857359922 126.904 > 11 44 I 0.82905711437834 0.93253361536211 0.65924857359922 126.904 > 11 45 I 0.32905711437834 0.56746638463789 0.15924857359922 126.904 > 12 46 I 0.82905711437834 0.56746638463789 0.15924857359922 126.904 > 12 47 I 0.32905711437834 0.56746638463789 0.65924857359922 126.904 > 12 48 I 0.82905711437834 0.56746638463789 0.65924857359922 126.904 > 12 *49 I 0.41395180369674 0.93471811206396 0.40638435558716 126.904 > 13 50 I 0.91395180369674 0.93471811206396 0.40638435558716 126.904 > 13 51 I 0.41395180369674 0.93471811206396 0.90638435558716 126.904 > 13 52 I 0.91395180369674 0.93471811206396 0.90638435558716 126.904 > 13 53 I 0.08604819630326 0.43471811206396 0.09361564441284 126.904 > 14 54 I 0.58604819630326 0.43471811206396 0.09361564441284 126.904 > 14 55 I 0.08604819630326 0.43471811206396 0.59361564441284 126.904 > 14 56 I 0.58604819630326 0.43471811206396 0.59361564441284 126.904 > 14 57 I 0.08604819630326 0.06528188793604 0.09361564441284 126.904 > 15 58 I 0.58604819630326 0.06528188793604 0.09361564441284 126.904 > 15 59 I 0.08604819630326 0.06528188793604 0.59361564441284 126.904 > 15 60 I 0.58604819630326 0.06528188793604 0.59361564441284 126.904 > 15 61 I 0.41395180369674 0.56528188793604 0.40638435558716 126.904 > 16 62 I 0.91395180369674 0.56528188793604 0.40638435558716 126.904 > 16 63 I 0.41395180369674 0.56528188793604 0.90638435558716 126.904 > 16 64 I 0.91395180369674 0.56528188793604 0.90638435558716 126.904 > 16 65 I 0.16923025013891 0.75000000000000 0.46616334361883 126.904 > 17 66 I 0.66923025013891 0.75000000000000 0.46616334361883 126.904 > 17 67 I 0.16923025013891 0.75000000000000 0.96616334361883 126.904 > 17 68 I 0.66923025013891 0.75000000000000 0.96616334361883 126.904 > 17 *69 I 0.42903147913214 0.25000000000000 0.27105267908385 126.904 > 18 70 I 0.92903147913214 0.25000000000000 0.27105267908385 126.904 > 18 71 I 0.42903147913214 0.25000000000000 0.77105267908385 126.904 > 18 72 I 0.92903147913214 0.25000000000000 0.77105267908385 126.904 > 18 73 I 0.07096852086786 0.75000000000000 0.22894732091615 126.904 > 19 74 I 0.57096852086786 0.75000000000000 0.22894732091615 126.904 > 19 75 I 0.07096852086786 0.75000000000000 0.72894732091615 126.904 > 19 76 I 0.57096852086786 0.75000000000000 0.72894732091615 126.904 > 19 77 I 0.17094288562166 0.06746638463788 0.34075142640078 126.904 > 20 78 I 0.67094288562166 0.06746638463788 0.34075142640078 126.904 > 20 79 I 0.17094288562166 0.06746638463788 0.84075142640078 126.904 > 20 80 I 0.67094288562166 0.06746638463788 0.84075142640078 126.904 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9144360 0.0000000 -0.0218013 0.0000000 5.0676524 0.0000000 -0.0217959 0.0000000 4.8233688 -------------------------- Born effective charges -------------------------- 1 Li 0.9740002 -0.2555037 -0.0168143 -0.2313196 1.4008843 0.0505679 -0.0553387 -0.3452063 1.6660004 2 Li 1.4759820 -0.3389148 0.1812664 0.1683243 1.3155958 0.0150352 0.0492416 0.0387287 1.0440818 3 Li 0.9740002 0.2555037 -0.0168143 0.2313196 1.4008843 -0.0505679 -0.0553387 0.3452063 1.6660004 4 Li 1.4759820 0.3389148 0.1812664 -0.1683243 1.3155958 -0.0150352 0.0492416 -0.0387287 1.0440818 5 Ga 2.1414036 0.0000000 0.1225238 0.0000000 2.4844870 0.0000000 0.1163544 0.0000000 1.7141009 6 Ga 1.7949297 0.0000000 0.0334462 0.0000000 2.3874915 0.0000000 0.0758067 0.0000000 1.6675504 7 Ga 2.1414036 0.0000000 0.1225238 0.0000000 2.4844870 0.0000000 0.1163544 0.0000000 1.7141009 8 Ga 1.7949297 0.0000000 0.0334462 0.0000000 2.3874915 0.0000000 0.0758067 0.0000000 1.6675504 9 I -1.8317041 0.0000000 -0.0562703 0.0000000 -1.0015712 0.0000000 0.2543673 0.0000000 -0.6089718 10 I -1.0148981 -0.4892974 -0.0731600 -0.5137401 -1.2986438 0.2417601 0.0399140 0.3768679 -0.9256838 11 I -1.0148981 0.4892974 -0.0731600 0.5137401 -1.2986438 -0.2417601 0.0399140 -0.3768679 -0.9256838 12 I -1.0148981 -0.4892974 -0.0731600 -0.5137401 -1.2986438 0.2417601 0.0399140 0.3768679 -0.9256838 13 I -0.8354067 0.1854399 0.1701727 0.3338771 -1.4000482 0.5893801 0.0461468 0.6708860 -1.2292907 14 I -0.8354067 -0.1854399 0.1701727 -0.3338771 -1.4000482 -0.5893801 0.0461468 -0.6708860 -1.2292907 15 I -0.8354067 0.1854399 0.1701727 0.3338771 -1.4000482 0.5893801 0.0461468 0.6708860 -1.2292907 16 I -0.8354067 -0.1854399 0.1701727 -0.3338771 -1.4000482 -0.5893801 0.0461468 -0.6708860 -1.2292907 17 I -1.8317041 0.0000000 -0.0562703 0.0000000 -1.0015712 0.0000000 0.2543673 0.0000000 -0.6089718 18 I -0.8540016 0.0000000 -0.4581772 0.0000000 -1.1895033 0.0000000 -0.6125529 0.0000000 -1.1728127 19 I -0.8540016 0.0000000 -0.4581772 0.0000000 -1.1895033 0.0000000 -0.6125529 0.0000000 -1.1728127 20 I -1.0148981 0.4892974 -0.0731600 0.5137401 -1.2986438 -0.2417601 0.0399140 -0.3768679 -0.9256838 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1988 Number of blocks in projector: 1988 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 472 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 344 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 344 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 276 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 276 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 276 Use standard eigh solver. Tree of FC basis block matrices: - (1988, 1933), data: False |-- (276, 268), data: True |-- (276, 268), data: True |-- (276, 268), data: True |-- (344, 336), data: True |-- (344, 336), data: True |-- (472, 457), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.523 Solver_block: 200 / 640 - Time: 2.378 Solver_block: 300 / 640 - Time: 2.392 Solver_block: 400 / 640 - Time: 2.389 Solver_block: 500 / 640 - Time: 2.453 Solver_block: 600 / 640 - Time: 2.482 Solver_block: 640 / 640 - Time: 1.100 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.880 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1988 Number of blocks in projector: 1988 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 472 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 344 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 344 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 276 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 276 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 276 Use standard eigh solver. Tree of FC basis block matrices: - (1988, 1933), data: False |-- (276, 268), data: True |-- (276, 268), data: True |-- (276, 268), data: True |-- (344, 336), data: True |-- (344, 336), data: True |-- (472, 457), 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 08:01:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:01:46]------------------------- 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 1 2] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.082651871032557 0.000000000000000 0.000000000000000 b 0.000000000000000 11.145464590000000 0.000000000000000 c -0.272782387045021 0.000000000000000 8.362436509121636 Atomic positions (fractional): 1 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 4 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 5 Ga 0.97401892706598 0.75000000000000 0.96848749870147 69.723 6 Ga 0.13184554480673 0.25000000000000 0.75848263739388 69.723 7 Ga 0.02598107293402 0.25000000000000 0.03151250129853 69.723 8 Ga 0.86815445519327 0.75000000000000 0.24151736260612 69.723 9 I 0.66153949972217 0.25000000000000 0.06767331276233 126.904 10 I 0.34188577124332 0.43253361536211 0.68150285280155 126.904 11 I 0.65811422875668 0.93253361536211 0.31849714719845 126.904 12 I 0.65811422875668 0.56746638463789 0.31849714719845 126.904 13 I 0.82790360739347 0.93471811206396 0.81276871117431 126.904 14 I 0.17209639260653 0.43471811206396 0.18723128882569 126.904 15 I 0.17209639260653 0.06528188793604 0.18723128882569 126.904 16 I 0.82790360739347 0.56528188793604 0.81276871117431 126.904 17 I 0.33846050027783 0.75000000000000 0.93232668723767 126.904 18 I 0.85806295826429 0.25000000000000 0.54210535816771 126.904 19 I 0.14193704173571 0.75000000000000 0.45789464183229 126.904 20 I 0.34188577124332 0.06746638463788 0.68150285280155 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.165303742065113 0.000000000000000 0.000000000000000 b 0.000000000000000 11.145464590000000 0.000000000000000 c -0.545564774090042 0.000000000000000 16.724873018243272 Atomic positions (fractional): 1 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 5 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 5 6 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 5 7 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 5 8 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 5 9 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 9 10 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 9 11 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 9 12 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 9 13 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 13 14 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 13 15 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 13 16 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 13 17 Ga 0.48700946353299 0.75000000000000 0.48424374935074 69.723 > 17 18 Ga 0.98700946353299 0.75000000000000 0.48424374935074 69.723 > 17 19 Ga 0.48700946353299 0.75000000000000 0.98424374935074 69.723 > 17 20 Ga 0.98700946353299 0.75000000000000 0.98424374935074 69.723 > 17 21 Ga 0.06592277240336 0.25000000000000 0.37924131869694 69.723 > 21 22 Ga 0.56592277240336 0.25000000000000 0.37924131869694 69.723 > 21 23 Ga 0.06592277240336 0.25000000000000 0.87924131869694 69.723 > 21 24 Ga 0.56592277240336 0.25000000000000 0.87924131869694 69.723 > 21 25 Ga 0.01299053646701 0.25000000000000 0.01575625064926 69.723 > 25 26 Ga 0.51299053646701 0.25000000000000 0.01575625064926 69.723 > 25 27 Ga 0.01299053646701 0.25000000000000 0.51575625064926 69.723 > 25 28 Ga 0.51299053646701 0.25000000000000 0.51575625064926 69.723 > 25 29 Ga 0.43407722759664 0.75000000000000 0.12075868130306 69.723 > 29 30 Ga 0.93407722759664 0.75000000000000 0.12075868130306 69.723 > 29 31 Ga 0.43407722759664 0.75000000000000 0.62075868130306 69.723 > 29 32 Ga 0.93407722759664 0.75000000000000 0.62075868130306 69.723 > 29 33 I 0.33076974986109 0.25000000000000 0.03383665638117 126.904 > 33 34 I 0.83076974986109 0.25000000000000 0.03383665638117 126.904 > 33 35 I 0.33076974986109 0.25000000000000 0.53383665638117 126.904 > 33 36 I 0.83076974986109 0.25000000000000 0.53383665638117 126.904 > 33 37 I 0.17094288562166 0.43253361536211 0.34075142640078 126.904 > 37 38 I 0.67094288562166 0.43253361536211 0.34075142640078 126.904 > 37 39 I 0.17094288562166 0.43253361536211 0.84075142640078 126.904 > 37 40 I 0.67094288562166 0.43253361536211 0.84075142640078 126.904 > 37 41 I 0.32905711437834 0.93253361536211 0.15924857359922 126.904 > 41 42 I 0.82905711437834 0.93253361536211 0.15924857359922 126.904 > 41 43 I 0.32905711437834 0.93253361536211 0.65924857359922 126.904 > 41 44 I 0.82905711437834 0.93253361536211 0.65924857359922 126.904 > 41 45 I 0.32905711437834 0.56746638463789 0.15924857359922 126.904 > 45 46 I 0.82905711437834 0.56746638463789 0.15924857359922 126.904 > 45 47 I 0.32905711437834 0.56746638463789 0.65924857359922 126.904 > 45 48 I 0.82905711437834 0.56746638463789 0.65924857359922 126.904 > 45 49 I 0.41395180369674 0.93471811206396 0.40638435558716 126.904 > 49 50 I 0.91395180369674 0.93471811206396 0.40638435558716 126.904 > 49 51 I 0.41395180369674 0.93471811206396 0.90638435558716 126.904 > 49 52 I 0.91395180369674 0.93471811206396 0.90638435558716 126.904 > 49 53 I 0.08604819630326 0.43471811206396 0.09361564441284 126.904 > 53 54 I 0.58604819630326 0.43471811206396 0.09361564441284 126.904 > 53 55 I 0.08604819630326 0.43471811206396 0.59361564441284 126.904 > 53 56 I 0.58604819630326 0.43471811206396 0.59361564441284 126.904 > 53 57 I 0.08604819630326 0.06528188793604 0.09361564441284 126.904 > 57 58 I 0.58604819630326 0.06528188793604 0.09361564441284 126.904 > 57 59 I 0.08604819630326 0.06528188793604 0.59361564441284 126.904 > 57 60 I 0.58604819630326 0.06528188793604 0.59361564441284 126.904 > 57 61 I 0.41395180369674 0.56528188793604 0.40638435558716 126.904 > 61 62 I 0.91395180369674 0.56528188793604 0.40638435558716 126.904 > 61 63 I 0.41395180369674 0.56528188793604 0.90638435558716 126.904 > 61 64 I 0.91395180369674 0.56528188793604 0.90638435558716 126.904 > 61 65 I 0.16923025013891 0.75000000000000 0.46616334361883 126.904 > 65 66 I 0.66923025013891 0.75000000000000 0.46616334361883 126.904 > 65 67 I 0.16923025013891 0.75000000000000 0.96616334361883 126.904 > 65 68 I 0.66923025013891 0.75000000000000 0.96616334361883 126.904 > 65 69 I 0.42903147913214 0.25000000000000 0.27105267908385 126.904 > 69 70 I 0.92903147913214 0.25000000000000 0.27105267908385 126.904 > 69 71 I 0.42903147913214 0.25000000000000 0.77105267908385 126.904 > 69 72 I 0.92903147913214 0.25000000000000 0.77105267908385 126.904 > 69 73 I 0.07096852086786 0.75000000000000 0.22894732091615 126.904 > 73 74 I 0.57096852086786 0.75000000000000 0.22894732091615 126.904 > 73 75 I 0.07096852086786 0.75000000000000 0.72894732091615 126.904 > 73 76 I 0.57096852086786 0.75000000000000 0.72894732091615 126.904 > 73 77 I 0.17094288562166 0.06746638463788 0.34075142640078 126.904 > 77 78 I 0.67094288562166 0.06746638463788 0.34075142640078 126.904 > 77 79 I 0.17094288562166 0.06746638463788 0.84075142640078 126.904 > 77 80 I 0.67094288562166 0.06746638463788 0.84075142640078 126.904 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9144360 0.0000000 -0.0218013 0.0000000 5.0676524 0.0000000 -0.0217959 0.0000000 4.8233688 -------------------------- Born effective charges -------------------------- 1 Li 0.9740002 -0.2555037 -0.0168143 -0.2313196 1.4008843 0.0505679 -0.0553387 -0.3452063 1.6660004 2 Li 1.4759820 -0.3389148 0.1812664 0.1683243 1.3155958 0.0150352 0.0492416 0.0387287 1.0440818 3 Li 0.9740002 0.2555037 -0.0168143 0.2313196 1.4008843 -0.0505679 -0.0553387 0.3452063 1.6660004 4 Li 1.4759820 0.3389148 0.1812664 -0.1683243 1.3155958 -0.0150352 0.0492416 -0.0387287 1.0440818 5 Ga 2.1414036 0.0000000 0.1225238 0.0000000 2.4844870 0.0000000 0.1163544 0.0000000 1.7141009 6 Ga 1.7949297 0.0000000 0.0334462 0.0000000 2.3874915 0.0000000 0.0758067 0.0000000 1.6675504 7 Ga 2.1414036 0.0000000 0.1225238 0.0000000 2.4844870 0.0000000 0.1163544 0.0000000 1.7141009 8 Ga 1.7949297 0.0000000 0.0334462 0.0000000 2.3874915 0.0000000 0.0758067 0.0000000 1.6675504 9 I -1.8317041 0.0000000 -0.0562703 0.0000000 -1.0015712 0.0000000 0.2543673 0.0000000 -0.6089718 10 I -1.0148981 -0.4892974 -0.0731600 -0.5137401 -1.2986438 0.2417601 0.0399140 0.3768679 -0.9256838 11 I -1.0148981 0.4892974 -0.0731600 0.5137401 -1.2986438 -0.2417601 0.0399140 -0.3768679 -0.9256838 12 I -1.0148981 -0.4892974 -0.0731600 -0.5137401 -1.2986438 0.2417601 0.0399140 0.3768679 -0.9256838 13 I -0.8354067 0.1854399 0.1701727 0.3338771 -1.4000482 0.5893801 0.0461468 0.6708860 -1.2292907 14 I -0.8354067 -0.1854399 0.1701727 -0.3338771 -1.4000482 -0.5893801 0.0461468 -0.6708860 -1.2292907 15 I -0.8354067 0.1854399 0.1701727 0.3338771 -1.4000482 0.5893801 0.0461468 0.6708860 -1.2292907 16 I -0.8354067 -0.1854399 0.1701727 -0.3338771 -1.4000482 -0.5893801 0.0461468 -0.6708860 -1.2292907 17 I -1.8317041 0.0000000 -0.0562703 0.0000000 -1.0015712 0.0000000 0.2543673 0.0000000 -0.6089718 18 I -0.8540016 0.0000000 -0.4581772 0.0000000 -1.1895033 0.0000000 -0.6125529 0.0000000 -1.1728127 19 I -0.8540016 0.0000000 -0.4581772 0.0000000 -1.1895033 0.0000000 -0.6125529 0.0000000 -1.1728127 20 I -1.0148981 0.4892974 -0.0731600 0.5137401 -1.2986438 -0.2417601 0.0399140 -0.3768679 -0.9256838 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 5, 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] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 21, 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] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 37, 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] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Computing fc3[ 69, 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] [-0.0003 0.0000 0.0100] [ 0.0003 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (zx) -0.00000001 (zx) 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 08:02:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:02:05]------------------------- 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 1 2] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.082651871032557 0.000000000000000 0.000000000000000 b 0.000000000000000 11.145464590000000 0.000000000000000 c -0.272782387045021 0.000000000000000 8.362436509121636 Atomic positions (fractional): 1 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 2 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 4 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 5 Ga 0.97401892706598 0.75000000000000 0.96848749870147 69.723 6 Ga 0.13184554480673 0.25000000000000 0.75848263739388 69.723 7 Ga 0.02598107293402 0.25000000000000 0.03151250129853 69.723 8 Ga 0.86815445519327 0.75000000000000 0.24151736260612 69.723 9 I 0.66153949972217 0.25000000000000 0.06767331276233 126.904 10 I 0.34188577124332 0.43253361536211 0.68150285280155 126.904 11 I 0.65811422875668 0.93253361536211 0.31849714719845 126.904 12 I 0.65811422875668 0.56746638463789 0.31849714719845 126.904 13 I 0.82790360739347 0.93471811206396 0.81276871117431 126.904 14 I 0.17209639260653 0.43471811206396 0.18723128882569 126.904 15 I 0.17209639260653 0.06528188793604 0.18723128882569 126.904 16 I 0.82790360739347 0.56528188793604 0.81276871117431 126.904 17 I 0.33846050027783 0.75000000000000 0.93232668723767 126.904 18 I 0.85806295826429 0.25000000000000 0.54210535816771 126.904 19 I 0.14193704173571 0.75000000000000 0.45789464183229 126.904 20 I 0.34188577124332 0.06746638463788 0.68150285280155 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.165303742065113 0.000000000000000 0.000000000000000 b 0.000000000000000 11.145464590000000 0.000000000000000 c -0.545564774090042 0.000000000000000 16.724873018243272 Atomic positions (fractional): 1 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 1 5 Li 0.25000000000000 0.50000000000000 0.00000000000000 6.941 > 5 6 Li 0.75000000000000 0.50000000000000 0.00000000000000 6.941 > 5 7 Li 0.25000000000000 0.50000000000000 0.50000000000000 6.941 > 5 8 Li 0.75000000000000 0.50000000000000 0.50000000000000 6.941 > 5 9 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 9 10 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 9 11 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 9 12 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 9 13 Li 0.25000000000000 0.00000000000000 0.00000000000000 6.941 > 13 14 Li 0.75000000000000 0.00000000000000 0.00000000000000 6.941 > 13 15 Li 0.25000000000000 0.00000000000000 0.50000000000000 6.941 > 13 16 Li 0.75000000000000 0.00000000000000 0.50000000000000 6.941 > 13 17 Ga 0.48700946353299 0.75000000000000 0.48424374935074 69.723 > 17 18 Ga 0.98700946353299 0.75000000000000 0.48424374935074 69.723 > 17 19 Ga 0.48700946353299 0.75000000000000 0.98424374935074 69.723 > 17 20 Ga 0.98700946353299 0.75000000000000 0.98424374935074 69.723 > 17 21 Ga 0.06592277240336 0.25000000000000 0.37924131869694 69.723 > 21 22 Ga 0.56592277240336 0.25000000000000 0.37924131869694 69.723 > 21 23 Ga 0.06592277240336 0.25000000000000 0.87924131869694 69.723 > 21 24 Ga 0.56592277240336 0.25000000000000 0.87924131869694 69.723 > 21 25 Ga 0.01299053646701 0.25000000000000 0.01575625064926 69.723 > 25 26 Ga 0.51299053646701 0.25000000000000 0.01575625064926 69.723 > 25 27 Ga 0.01299053646701 0.25000000000000 0.51575625064926 69.723 > 25 28 Ga 0.51299053646701 0.25000000000000 0.51575625064926 69.723 > 25 29 Ga 0.43407722759664 0.75000000000000 0.12075868130306 69.723 > 29 30 Ga 0.93407722759664 0.75000000000000 0.12075868130306 69.723 > 29 31 Ga 0.43407722759664 0.75000000000000 0.62075868130306 69.723 > 29 32 Ga 0.93407722759664 0.75000000000000 0.62075868130306 69.723 > 29 33 I 0.33076974986109 0.25000000000000 0.03383665638117 126.904 > 33 34 I 0.83076974986109 0.25000000000000 0.03383665638117 126.904 > 33 35 I 0.33076974986109 0.25000000000000 0.53383665638117 126.904 > 33 36 I 0.83076974986109 0.25000000000000 0.53383665638117 126.904 > 33 37 I 0.17094288562166 0.43253361536211 0.34075142640078 126.904 > 37 38 I 0.67094288562166 0.43253361536211 0.34075142640078 126.904 > 37 39 I 0.17094288562166 0.43253361536211 0.84075142640078 126.904 > 37 40 I 0.67094288562166 0.43253361536211 0.84075142640078 126.904 > 37 41 I 0.32905711437834 0.93253361536211 0.15924857359922 126.904 > 41 42 I 0.82905711437834 0.93253361536211 0.15924857359922 126.904 > 41 43 I 0.32905711437834 0.93253361536211 0.65924857359922 126.904 > 41 44 I 0.82905711437834 0.93253361536211 0.65924857359922 126.904 > 41 45 I 0.32905711437834 0.56746638463789 0.15924857359922 126.904 > 45 46 I 0.82905711437834 0.56746638463789 0.15924857359922 126.904 > 45 47 I 0.32905711437834 0.56746638463789 0.65924857359922 126.904 > 45 48 I 0.82905711437834 0.56746638463789 0.65924857359922 126.904 > 45 49 I 0.41395180369674 0.93471811206396 0.40638435558716 126.904 > 49 50 I 0.91395180369674 0.93471811206396 0.40638435558716 126.904 > 49 51 I 0.41395180369674 0.93471811206396 0.90638435558716 126.904 > 49 52 I 0.91395180369674 0.93471811206396 0.90638435558716 126.904 > 49 53 I 0.08604819630326 0.43471811206396 0.09361564441284 126.904 > 53 54 I 0.58604819630326 0.43471811206396 0.09361564441284 126.904 > 53 55 I 0.08604819630326 0.43471811206396 0.59361564441284 126.904 > 53 56 I 0.58604819630326 0.43471811206396 0.59361564441284 126.904 > 53 57 I 0.08604819630326 0.06528188793604 0.09361564441284 126.904 > 57 58 I 0.58604819630326 0.06528188793604 0.09361564441284 126.904 > 57 59 I 0.08604819630326 0.06528188793604 0.59361564441284 126.904 > 57 60 I 0.58604819630326 0.06528188793604 0.59361564441284 126.904 > 57 61 I 0.41395180369674 0.56528188793604 0.40638435558716 126.904 > 61 62 I 0.91395180369674 0.56528188793604 0.40638435558716 126.904 > 61 63 I 0.41395180369674 0.56528188793604 0.90638435558716 126.904 > 61 64 I 0.91395180369674 0.56528188793604 0.90638435558716 126.904 > 61 65 I 0.16923025013891 0.75000000000000 0.46616334361883 126.904 > 65 66 I 0.66923025013891 0.75000000000000 0.46616334361883 126.904 > 65 67 I 0.16923025013891 0.75000000000000 0.96616334361883 126.904 > 65 68 I 0.66923025013891 0.75000000000000 0.96616334361883 126.904 > 65 69 I 0.42903147913214 0.25000000000000 0.27105267908385 126.904 > 69 70 I 0.92903147913214 0.25000000000000 0.27105267908385 126.904 > 69 71 I 0.42903147913214 0.25000000000000 0.77105267908385 126.904 > 69 72 I 0.92903147913214 0.25000000000000 0.77105267908385 126.904 > 69 73 I 0.07096852086786 0.75000000000000 0.22894732091615 126.904 > 73 74 I 0.57096852086786 0.75000000000000 0.22894732091615 126.904 > 73 75 I 0.07096852086786 0.75000000000000 0.72894732091615 126.904 > 73 76 I 0.57096852086786 0.75000000000000 0.72894732091615 126.904 > 73 77 I 0.17094288562166 0.06746638463788 0.34075142640078 126.904 > 77 78 I 0.67094288562166 0.06746638463788 0.34075142640078 126.904 > 77 79 I 0.17094288562166 0.06746638463788 0.84075142640078 126.904 > 77 80 I 0.67094288562166 0.06746638463788 0.84075142640078 126.904 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9144360 0.0000000 -0.0218013 0.0000000 5.0676524 0.0000000 -0.0217959 0.0000000 4.8233688 -------------------------- Born effective charges -------------------------- 1 Li 0.9740002 -0.2555037 -0.0168143 -0.2313196 1.4008843 0.0505679 -0.0553387 -0.3452063 1.6660004 2 Li 1.4759820 -0.3389148 0.1812664 0.1683243 1.3155958 0.0150352 0.0492416 0.0387287 1.0440818 3 Li 0.9740002 0.2555037 -0.0168143 0.2313196 1.4008843 -0.0505679 -0.0553387 0.3452063 1.6660004 4 Li 1.4759820 0.3389148 0.1812664 -0.1683243 1.3155958 -0.0150352 0.0492416 -0.0387287 1.0440818 5 Ga 2.1414036 0.0000000 0.1225238 0.0000000 2.4844870 0.0000000 0.1163544 0.0000000 1.7141009 6 Ga 1.7949297 0.0000000 0.0334462 0.0000000 2.3874915 0.0000000 0.0758067 0.0000000 1.6675504 7 Ga 2.1414036 0.0000000 0.1225238 0.0000000 2.4844870 0.0000000 0.1163544 0.0000000 1.7141009 8 Ga 1.7949297 0.0000000 0.0334462 0.0000000 2.3874915 0.0000000 0.0758067 0.0000000 1.6675504 9 I -1.8317041 0.0000000 -0.0562703 0.0000000 -1.0015712 0.0000000 0.2543673 0.0000000 -0.6089718 10 I -1.0148981 -0.4892974 -0.0731600 -0.5137401 -1.2986438 0.2417601 0.0399140 0.3768679 -0.9256838 11 I -1.0148981 0.4892974 -0.0731600 0.5137401 -1.2986438 -0.2417601 0.0399140 -0.3768679 -0.9256838 12 I -1.0148981 -0.4892974 -0.0731600 -0.5137401 -1.2986438 0.2417601 0.0399140 0.3768679 -0.9256838 13 I -0.8354067 0.1854399 0.1701727 0.3338771 -1.4000482 0.5893801 0.0461468 0.6708860 -1.2292907 14 I -0.8354067 -0.1854399 0.1701727 -0.3338771 -1.4000482 -0.5893801 0.0461468 -0.6708860 -1.2292907 15 I -0.8354067 0.1854399 0.1701727 0.3338771 -1.4000482 0.5893801 0.0461468 0.6708860 -1.2292907 16 I -0.8354067 -0.1854399 0.1701727 -0.3338771 -1.4000482 -0.5893801 0.0461468 -0.6708860 -1.2292907 17 I -1.8317041 0.0000000 -0.0562703 0.0000000 -1.0015712 0.0000000 0.2543673 0.0000000 -0.6089718 18 I -0.8540016 0.0000000 -0.4581772 0.0000000 -1.1895033 0.0000000 -0.6125529 0.0000000 -1.1728127 19 I -0.8540016 0.0000000 -0.4581772 0.0000000 -1.1895033 0.0000000 -0.6125529 0.0000000 -1.1728127 20 I -1.0148981 0.4892974 -0.0731600 0.5137401 -1.2986438 -0.2417601 0.0399140 -0.3768679 -0.9256838 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 4 6 ] 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: 0.48, Number of G-points: 307, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/66) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 66 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 0.724 ( 0.000 0.000 0.000) 0.000 0.913 ( 0.000 0.000 0.000) 0.000 0.986 ( 0.000 0.000 0.000) 0.000 1.063 ( 0.000 0.000 0.000) 0.000 1.153 ( 0.000 0.000 0.000) 0.000 1.251 ( 0.000 0.000 0.000) 0.000 1.271 ( 0.000 0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.541 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.787 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.906 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 1.941 ( 0.000 0.000 0.000) 0.000 1.968 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.154 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.454 ( 0.000 0.000 0.000) 0.000 2.491 ( 0.000 0.000 0.000) 0.000 3.396 ( 0.000 0.000 0.000) 0.000 3.438 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.293 ( 0.000 0.000 0.000) 0.000 4.415 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 0.000 0.000) 0.000 4.819 ( 0.000 0.000 0.000) 0.000 5.203 ( 0.000 0.000 0.000) 0.000 5.227 ( 0.000 0.000 0.000) 0.000 5.338 ( 0.000 0.000 0.000) 0.000 5.340 ( 0.000 0.000 0.000) 0.000 5.694 ( 0.000 0.000 0.000) 0.000 5.762 ( 0.000 0.000 0.000) 0.000 5.809 ( 0.000 0.000 0.000) 0.000 5.828 ( 0.000 0.000 0.000) 0.000 6.054 ( 0.000 0.000 0.000) 0.000 6.266 ( 0.000 0.000 0.000) 0.000 6.737 ( 0.000 0.000 0.000) 0.000 6.962 ( 0.000 0.000 0.000) 0.000 7.073 ( 0.000 0.000 0.000) 0.000 7.547 ( 0.000 0.000 0.000) 0.000 7.569 ( 0.000 0.000 0.000) 0.000 8.201 ( 0.000 0.000 0.000) 0.000 8.235 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/66) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.241 ( 11.847 0.000 -2.231) 12.055 0.277 ( 13.058 0.000 4.626) 13.853 0.462 ( 21.808 0.000 3.703) 22.120 0.728 ( 0.315 0.000 0.210) 0.379 0.883 ( -1.398 0.000 2.221) 2.624 1.000 ( 1.238 0.000 0.367) 1.291 1.101 ( 2.387 0.000 -0.737) 2.498 1.151 ( -0.647 0.000 2.173) 2.268 1.224 ( -1.739 0.000 -3.449) 3.863 1.254 ( -1.686 0.000 -0.178) 1.696 1.301 ( -2.352 0.000 0.035) 2.352 1.349 ( -1.232 0.000 -2.425) 2.720 1.367 ( 0.414 0.000 -0.642) 0.764 1.389 ( -0.622 0.000 0.508) 0.803 1.406 ( -0.757 0.000 1.250) 1.461 1.493 ( -0.803 0.000 -0.474) 0.932 1.552 ( 1.176 0.000 -1.056) 1.581 1.577 ( 1.271 0.000 0.728) 1.465 1.620 ( -0.322 0.000 -2.803) 2.822 1.652 ( 1.241 0.000 2.765) 3.031 1.771 ( -3.837 0.000 1.672) 4.185 1.783 ( -1.650 0.000 -0.068) 1.651 1.871 ( -1.355 0.000 0.832) 1.590 1.932 ( 0.124 0.000 -1.088) 1.095 1.969 ( 0.250 0.000 -0.543) 0.598 2.060 ( 7.714 0.000 -1.194) 7.806 2.107 ( 0.174 0.000 -1.406) 1.416 2.148 ( -0.149 0.000 1.555) 1.562 2.184 ( -3.946 0.000 1.689) 4.292 2.267 ( -0.126 0.000 -1.604) 1.609 2.278 ( 0.167 0.000 1.352) 1.363 2.333 ( 1.698 0.000 -4.393) 4.710 2.420 ( -2.806 0.000 0.149) 2.810 2.485 ( -0.471 0.000 0.152) 0.495 3.399 ( -0.229 0.000 0.454) 0.508 3.434 ( -0.441 0.000 -0.031) 0.443 3.482 ( 0.276 0.000 -0.081) 0.288 4.074 ( 1.443 0.000 -1.513) 2.091 4.144 ( 1.469 0.000 -2.269) 2.703 4.354 ( -0.582 0.000 -7.734) 7.756 4.419 ( 0.074 0.000 3.537) 3.538 4.826 ( 0.689 0.000 -0.289) 0.747 5.059 ( -2.184 0.000 0.963) 2.387 5.237 ( 0.905 0.000 0.693) 1.140 5.290 ( -2.554 0.000 5.898) 6.427 5.318 ( 1.613 0.000 -26.381) 26.430 5.369 ( 0.747 0.000 -7.591) 7.628 5.704 ( 0.973 0.000 -2.872) 3.033 5.787 ( -1.987 0.000 -8.999) 9.216 5.831 ( 2.495 0.000 1.563) 2.944 6.157 ( 7.777 0.000 13.855) 15.888 6.172 ( -0.130 0.000 26.108) 26.108 6.326 ( 1.528 0.000 20.914) 20.970 6.765 ( 2.459 0.000 3.649) 4.400 7.014 ( -2.427 0.000 0.914) 2.593 7.189 ( -0.836 0.000 -6.593) 6.646 7.503 ( -4.142 0.000 -5.448) 6.844 7.685 ( -6.794 0.000 -1.364) 6.930 8.202 ( 0.086 0.000 -0.124) 0.151 8.236 ( 0.062 0.000 0.232) 0.240 ======================= Grid point 2 (3/66) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 10.189 0.000 -1.855) 10.357 0.516 ( 9.563 0.000 2.888) 9.989 0.749 ( 2.700 0.000 0.608) 2.768 0.856 ( 15.891 0.000 3.581) 16.290 0.889 ( 1.411 0.000 2.786) 3.123 1.029 ( 1.355 0.000 0.652) 1.504 1.126 ( 0.126 0.000 -2.329) 2.333 1.127 ( -1.795 0.000 1.765) 2.518 1.196 ( -0.869 0.000 -1.866) 2.058 1.203 ( -2.737 0.000 1.733) 3.239 1.259 ( -0.956 0.000 0.319) 1.008 1.321 ( -2.015 0.000 -2.636) 3.318 1.363 ( -2.031 0.000 -0.933) 2.235 1.376 ( -0.712 0.000 -1.123) 1.330 1.405 ( 3.494 0.000 -1.119) 3.669 1.499 ( 0.400 0.000 -0.211) 0.453 1.559 ( -0.858 0.000 -3.290) 3.400 1.589 ( -2.195 0.000 3.796) 4.385 1.607 ( 1.831 0.000 -0.512) 1.901 1.675 ( -1.072 0.000 -1.110) 1.543 1.718 ( 0.094 0.000 2.411) 2.412 1.737 ( -2.507 0.000 0.544) 2.565 1.837 ( -2.156 0.000 -0.609) 2.240 1.935 ( -0.136 0.000 -0.426) 0.447 1.990 ( 2.285 0.000 -1.125) 2.547 2.100 ( -4.095 0.000 2.419) 4.756 2.117 ( 0.936 0.000 -1.092) 1.438 2.155 ( 0.455 0.000 1.042) 1.137 2.214 ( 6.397 0.000 -0.930) 6.464 2.253 ( 0.022 0.000 -1.543) 1.543 2.279 ( -0.417 0.000 1.195) 1.266 2.303 ( -4.275 0.000 -1.847) 4.657 2.402 ( 1.292 0.000 -2.441) 2.762 2.475 ( -0.712 0.000 0.305) 0.775 3.388 ( -0.790 0.000 0.871) 1.176 3.420 ( -0.904 0.000 -0.083) 0.908 3.491 ( 0.508 0.000 -0.288) 0.584 4.106 ( 1.647 0.000 -1.826) 2.459 4.193 ( 3.662 0.000 -4.217) 5.585 4.343 ( -0.184 0.000 -1.890) 1.899 4.424 ( 0.430 0.000 4.402) 4.423 4.843 ( 0.878 0.000 -0.404) 0.967 4.977 ( -6.338 0.000 -0.515) 6.359 5.250 ( -1.651 0.000 3.442) 3.817 5.258 ( 0.947 0.000 1.225) 1.548 5.293 ( -2.750 0.000 -10.230) 10.593 5.362 ( -0.775 0.000 -5.151) 5.209 5.728 ( 1.419 0.000 -2.834) 3.170 5.764 ( 0.112 0.000 -7.986) 7.987 5.924 ( 6.411 0.000 1.060) 6.498 6.181 ( -0.340 0.000 6.620) 6.629 6.334 ( 8.073 0.000 15.125) 17.145 6.409 ( 5.477 0.000 16.965) 17.827 6.834 ( 3.863 0.000 5.046) 6.355 6.964 ( -2.110 0.000 1.141) 2.398 7.156 ( -2.485 0.000 -1.487) 2.896 7.383 ( -6.799 0.000 -9.101) 11.360 7.505 ( -9.740 0.000 -5.627) 11.249 8.204 ( 0.113 0.000 0.011) 0.114 8.239 ( 0.185 0.000 0.215) 0.284 ======================= Grid point 3 (4/66) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 4.797 0.000 -0.864) 4.874 0.632 ( 2.173 0.000 0.568) 2.246 0.849 ( 5.205 0.000 -0.271) 5.212 0.918 ( 0.728 0.000 3.137) 3.220 1.011 ( -0.177 0.000 1.817) 1.825 1.051 ( 0.420 0.000 0.953) 1.042 1.111 ( -1.049 0.000 -2.609) 2.812 1.139 ( 2.930 0.000 -2.346) 3.753 1.170 ( -0.995 0.000 4.676) 4.781 1.195 ( 0.778 0.000 0.425) 0.887 1.254 ( -0.008 0.000 -2.585) 2.585 1.297 ( 0.857 0.000 1.930) 2.112 1.338 ( -0.681 0.000 -2.314) 2.412 1.345 ( -2.096 0.000 -1.785) 2.753 1.479 ( 1.787 0.000 -0.193) 1.798 1.494 ( -0.520 0.000 0.052) 0.523 1.530 ( 1.434 0.000 -0.808) 1.646 1.576 ( 0.090 0.000 -0.767) 0.772 1.611 ( -4.188 0.000 3.397) 5.393 1.647 ( 1.815 0.000 -1.295) 2.230 1.694 ( -1.660 0.000 1.103) 1.993 1.739 ( 0.184 0.000 -0.207) 0.277 1.801 ( -0.572 0.000 -1.361) 1.476 1.927 ( -0.355 0.000 -0.098) 0.368 2.037 ( -1.936 0.000 1.593) 2.507 2.058 ( 3.973 0.000 -0.065) 3.973 2.137 ( 0.880 0.000 -0.938) 1.286 2.152 ( -1.236 0.000 -0.497) 1.332 2.198 ( -4.237 0.000 0.748) 4.303 2.229 ( -0.376 0.000 -0.630) 0.734 2.280 ( -0.091 0.000 0.134) 0.162 2.353 ( 5.032 0.000 -0.668) 5.076 2.427 ( 0.911 0.000 -1.280) 1.571 2.446 ( -2.212 0.000 0.433) 2.254 3.375 ( -0.397 0.000 0.430) 0.585 3.404 ( -0.543 0.000 -0.053) 0.546 3.498 ( 0.190 0.000 -0.149) 0.242 4.130 ( 0.687 0.000 -0.794) 1.050 4.274 ( 3.717 0.000 -3.884) 5.376 4.332 ( -1.239 0.000 1.732) 2.130 4.460 ( 2.759 0.000 2.644) 3.821 4.817 ( -7.321 0.000 -1.866) 7.555 4.856 ( 0.396 0.000 -0.199) 0.443 5.229 ( -0.561 0.000 1.195) 1.320 5.239 ( -1.434 0.000 -2.382) 2.780 5.272 ( 0.319 0.000 0.616) 0.693 5.345 ( -0.404 0.000 -1.851) 1.895 5.749 ( 0.605 0.000 -0.909) 1.092 5.767 ( 0.316 0.000 -3.151) 3.167 6.056 ( 5.575 0.000 -0.459) 5.594 6.156 ( -2.470 0.000 1.960) 3.154 6.469 ( 3.694 0.000 7.114) 8.016 6.541 ( 5.054 0.000 8.943) 10.272 6.913 ( 3.040 0.000 3.758) 4.834 6.951 ( 1.234 0.000 -0.190) 1.249 7.069 ( -5.661 0.000 -1.209) 5.789 7.247 ( -4.796 0.000 -6.506) 8.083 7.349 ( -3.978 0.000 -3.278) 5.154 8.206 ( 0.075 0.000 0.029) 0.081 8.242 ( 0.081 0.000 0.082) 0.115 ======================= Grid point 7 (5/66) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( 0.000 12.499 0.000) 12.499 0.289 ( 0.000 12.610 0.000) 12.610 0.473 ( 0.000 18.419 0.000) 18.419 0.721 ( 0.000 -3.950 0.000) 3.950 0.834 ( 0.000 -9.757 0.000) 9.757 0.898 ( 0.000 -1.654 0.000) 1.654 1.077 ( 0.000 -0.575 0.000) 0.575 1.154 ( 0.000 0.107 0.000) 0.107 1.221 ( 0.000 -2.150 0.000) 2.150 1.239 ( 0.000 -2.136 0.000) 2.136 1.249 ( 0.000 -2.239 0.000) 2.239 1.331 ( 0.000 -2.719 0.000) 2.719 1.416 ( 0.000 2.215 0.000) 2.215 1.421 ( 0.000 1.056 0.000) 1.056 1.461 ( 0.000 0.776 0.000) 0.776 1.498 ( 0.000 -2.715 0.000) 2.715 1.539 ( 0.000 3.543 0.000) 3.543 1.607 ( 0.000 4.775 0.000) 4.775 1.631 ( 0.000 -0.335 0.000) 0.335 1.707 ( 0.000 4.454 0.000) 4.454 1.772 ( 0.000 -2.375 0.000) 2.375 1.817 ( 0.000 -0.487 0.000) 0.487 1.889 ( 0.000 -1.481 0.000) 1.481 1.900 ( 0.000 -3.032 0.000) 3.032 1.959 ( 0.000 2.226 0.000) 2.226 2.003 ( 0.000 1.282 0.000) 1.282 2.092 ( 0.000 -0.921 0.000) 0.921 2.116 ( 0.000 -2.156 0.000) 2.156 2.239 ( 0.000 0.659 0.000) 0.659 2.267 ( 0.000 0.409 0.000) 0.409 2.302 ( 0.000 1.559 0.000) 1.559 2.348 ( 0.000 2.586 0.000) 2.586 2.420 ( 0.000 -2.292 0.000) 2.292 2.477 ( 0.000 -1.269 0.000) 1.269 3.413 ( 0.000 1.321 0.000) 1.321 3.469 ( 0.000 -0.767 0.000) 0.767 3.731 ( 0.000 9.593 0.000) 9.593 4.090 ( 0.000 -3.169 0.000) 3.169 4.282 ( 0.000 0.065 0.000) 0.065 4.290 ( 0.000 -0.221 0.000) 0.221 4.404 ( 0.000 -0.399 0.000) 0.399 4.503 ( 0.000 -3.705 0.000) 3.705 4.931 ( 0.000 6.466 0.000) 6.466 5.171 ( 0.000 -2.796 0.000) 2.796 5.342 ( 0.000 0.397 0.000) 0.397 5.347 ( 0.000 0.521 0.000) 0.521 5.735 ( 0.000 2.504 0.000) 2.504 5.757 ( 0.000 -0.361 0.000) 0.361 5.767 ( 0.000 0.962 0.000) 0.962 5.965 ( 0.000 8.081 0.000) 8.081 6.021 ( 0.000 -3.467 0.000) 3.467 6.210 ( 0.000 -4.119 0.000) 4.119 6.418 ( 0.000 5.320 0.000) 5.320 6.910 ( 0.000 -8.144 0.000) 8.144 7.000 ( 0.000 -2.357 0.000) 2.357 7.001 ( 0.000 -0.467 0.000) 0.467 7.568 ( 0.000 0.015 0.000) 0.015 7.596 ( 0.000 -0.864 0.000) 0.864 8.205 ( 0.000 0.314 0.000) 0.314 8.228 ( 0.000 -0.564 0.000) 0.564 ======================= Grid point 8 (6/66) ======================= q-point: ( 0.14 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 7.118 9.313 -2.193) 11.925 0.414 ( 10.115 7.284 1.423) 12.546 0.625 ( 12.579 12.172 3.615) 17.873 0.724 ( -0.034 -2.896 -0.245) 2.907 0.808 ( 0.227 -6.704 1.591) 6.894 0.950 ( 2.931 -2.229 -0.255) 3.691 1.081 ( 0.273 -1.072 -0.907) 1.431 1.148 ( -0.264 0.358 2.387) 2.428 1.207 ( -1.058 -2.831 -0.309) 3.038 1.239 ( 0.880 0.523 -4.296) 4.417 1.277 ( 0.979 -0.706 2.555) 2.826 1.314 ( -0.961 -1.393 -0.696) 1.830 1.395 ( -2.431 0.383 1.686) 2.983 1.419 ( -0.254 1.126 0.952) 1.496 1.447 ( 0.246 1.964 -0.350) 2.010 1.478 ( -1.863 -1.487 -0.482) 2.432 1.558 ( 1.343 1.380 -1.250) 2.296 1.606 ( -0.221 2.717 -0.945) 2.886 1.630 ( -0.241 1.409 -1.279) 1.918 1.710 ( -0.177 2.986 2.070) 3.638 1.773 ( -0.093 -0.756 -1.599) 1.771 1.800 ( -2.242 1.822 0.904) 3.028 1.838 ( -2.295 -2.409 1.360) 3.594 1.884 ( -1.103 -4.002 -0.283) 4.161 1.963 ( 0.439 0.591 -1.088) 1.314 2.051 ( 2.705 -1.923 0.051) 3.320 2.092 ( 1.021 -0.251 -0.606) 1.214 2.123 ( 0.638 -1.392 0.520) 1.617 2.217 ( -3.153 1.213 0.038) 3.378 2.234 ( -0.945 -1.178 -0.558) 1.610 2.309 ( 0.462 2.005 0.995) 2.285 2.377 ( 1.673 1.759 -3.351) 4.138 2.398 ( -1.912 -0.447 0.840) 2.135 2.481 ( 0.230 -0.647 -0.519) 0.861 3.415 ( -0.123 1.312 0.391) 1.374 3.471 ( 0.188 -0.698 -0.026) 0.724 3.686 ( -2.574 14.805 0.410) 15.032 4.086 ( 0.323 -1.686 -1.229) 2.111 4.202 ( 0.473 4.739 -0.087) 4.764 4.346 ( 0.374 -0.796 -5.427) 5.498 4.400 ( -0.259 -0.605 2.178) 2.275 4.708 ( 11.618 -14.555 -1.449) 18.680 4.925 ( -0.481 6.106 -0.870) 6.186 5.167 ( -0.306 -3.387 0.482) 3.435 5.304 ( -2.172 1.372 3.767) 4.559 5.360 ( -0.185 -0.782 -5.633) 5.690 5.562 ( -9.788 6.185 -14.802) 18.792 5.706 ( -3.936 -2.367 -8.152) 9.356 5.765 ( 1.002 4.940 -1.671) 5.310 6.021 ( 4.180 1.239 8.480) 9.535 6.114 ( 3.912 4.179 9.046) 10.705 6.243 ( 3.826 -0.440 4.583) 5.987 6.354 ( -2.527 6.111 19.683) 20.764 6.843 ( -1.172 3.581 3.273) 4.992 6.980 ( -0.909 -5.620 2.704) 6.303 7.029 ( -0.989 -8.649 -3.745) 9.477 7.512 ( -4.238 0.796 -5.368) 6.886 7.605 ( -3.109 -3.863 -3.573) 6.112 8.205 ( 0.039 0.267 0.066) 0.278 8.228 ( 0.035 -0.579 0.265) 0.638 ======================= Grid point 9 (7/66) ======================= q-point: ( 0.29 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 8.435 5.544 -1.773) 10.249 0.611 ( 8.005 5.280 1.678) 9.735 0.743 ( 3.100 -1.483 0.332) 3.452 0.847 ( 3.976 -3.541 1.734) 5.600 0.891 ( 10.087 2.643 2.468) 10.716 0.995 ( 1.469 -1.365 0.758) 2.144 1.074 ( -0.819 -0.784 -1.930) 2.238 1.158 ( 0.713 1.798 2.609) 3.248 1.200 ( 0.698 -2.448 0.753) 2.655 1.246 ( -0.778 2.530 -1.247) 2.926 1.264 ( -1.624 1.817 0.962) 2.620 1.311 ( 0.085 -0.004 -0.389) 0.398 1.343 ( -1.847 -1.160 -1.018) 2.407 1.421 ( 0.025 0.351 0.532) 0.638 1.442 ( -1.665 -0.894 -1.150) 2.212 1.457 ( 1.147 2.481 -1.204) 2.987 1.575 ( -1.698 0.290 0.650) 1.841 1.598 ( 1.867 0.881 -1.800) 2.739 1.628 ( -0.245 2.566 -1.010) 2.769 1.677 ( -2.199 -1.457 0.868) 2.777 1.734 ( -3.142 3.329 1.556) 4.835 1.790 ( 0.518 1.915 0.256) 2.000 1.811 ( -0.439 -1.167 -0.927) 1.553 1.875 ( -0.114 -4.815 -0.252) 4.823 1.983 ( 1.703 -0.062 -1.507) 2.275 2.063 ( -0.169 -2.949 0.841) 3.071 2.122 ( 0.454 -1.173 0.652) 1.416 2.152 ( -0.549 -0.907 0.105) 1.065 2.186 ( 2.780 0.103 -0.361) 2.805 2.218 ( -0.323 -1.009 -0.888) 1.382 2.312 ( -0.315 1.414 0.185) 1.460 2.349 ( -2.461 0.776 1.715) 3.098 2.396 ( 0.244 1.356 -3.600) 3.855 2.476 ( -0.942 -0.316 -0.526) 1.124 3.405 ( -0.709 1.458 0.638) 1.742 3.474 ( 0.061 -0.831 -0.170) 0.851 3.654 ( -0.874 17.165 0.188) 17.188 4.113 ( 2.207 -0.836 -1.375) 2.732 4.248 ( 3.271 4.657 -3.683) 6.779 4.344 ( -0.107 0.187 -2.324) 2.334 4.401 ( 0.642 -1.001 4.293) 4.455 4.830 ( 0.075 -12.131 -2.147) 12.319 4.916 ( -0.217 5.409 -0.560) 5.443 5.159 ( -0.821 -4.745 -0.160) 4.819 5.276 ( -0.365 1.387 1.664) 2.197 5.331 ( -1.857 -0.590 -3.311) 3.842 5.415 ( -4.637 4.796 -7.656) 10.154 5.645 ( -1.044 -6.193 -6.617) 9.123 5.809 ( 3.211 5.936 -1.924) 7.018 6.071 ( 0.423 0.811 2.497) 2.659 6.161 ( 1.064 7.155 3.663) 8.109 6.376 ( 7.640 3.282 12.521) 15.031 6.402 ( 5.172 -0.386 17.891) 18.628 6.863 ( 2.050 2.236 3.845) 4.897 6.952 ( -1.889 -1.121 1.036) 2.428 7.002 ( -0.743 -13.302 -0.426) 13.330 7.390 ( -7.178 0.642 -8.457) 11.111 7.466 ( -9.110 -2.538 -6.581) 11.521 8.206 ( 0.119 0.239 0.076) 0.277 8.231 ( 0.154 -0.631 0.216) 0.684 ======================= Grid point 10 (8/66) ======================= q-point: ( 0.43 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 4.288 3.565 -1.190) 5.702 0.697 ( 1.284 3.983 0.837) 4.268 0.847 ( 4.442 -0.765 0.041) 4.507 0.912 ( 2.274 -1.743 1.182) 3.099 1.008 ( 1.229 -1.164 1.562) 2.303 1.020 ( 1.470 -0.358 2.503) 2.925 1.058 ( -0.782 0.883 -3.564) 3.754 1.174 ( 0.480 1.680 0.697) 1.881 1.199 ( -0.052 1.142 2.643) 2.880 1.230 ( -0.269 -0.525 -0.600) 0.842 1.255 ( -0.301 -0.734 -0.122) 0.803 1.299 ( -0.843 -0.808 -0.988) 1.529 1.320 ( -0.425 2.863 -0.956) 3.049 1.388 ( -2.428 -5.469 -0.206) 5.987 1.431 ( 0.728 4.687 -0.440) 4.764 1.507 ( 2.717 1.373 -1.450) 3.372 1.541 ( -0.998 0.508 1.438) 1.822 1.610 ( -0.746 1.974 -0.196) 2.119 1.642 ( 1.741 -0.282 -1.319) 2.203 1.658 ( -0.398 -1.401 0.120) 1.462 1.679 ( -2.003 3.975 1.440) 4.678 1.765 ( -1.518 1.001 0.133) 1.823 1.828 ( 0.734 1.083 -0.752) 1.509 1.874 ( 0.064 -3.764 -0.204) 3.770 2.030 ( 2.962 -0.978 0.738) 3.206 2.066 ( 0.342 -0.233 -0.988) 1.071 2.112 ( -2.008 -1.242 0.458) 2.405 2.140 ( -0.756 -0.696 0.371) 1.092 2.177 ( -0.205 1.372 -1.124) 1.785 2.273 ( 0.931 0.574 1.294) 1.694 2.306 ( -0.464 1.620 0.074) 1.687 2.327 ( 2.329 -1.174 -0.038) 2.609 2.395 ( -0.185 -2.130 -1.733) 2.752 2.437 ( -2.664 -1.007 -0.119) 2.851 3.394 ( -0.359 1.561 0.307) 1.631 3.474 ( -0.046 -1.027 -0.108) 1.034 3.643 ( -0.263 17.794 0.033) 17.796 4.155 ( 1.462 -0.026 -0.585) 1.575 4.301 ( 1.876 2.232 -3.368) 4.455 4.332 ( -1.108 0.812 1.208) 1.829 4.454 ( 3.737 0.119 2.436) 4.463 4.751 ( -5.275 -6.127 -2.130) 8.361 4.914 ( -0.031 4.360 -0.091) 4.361 5.138 ( -0.715 -4.671 -0.322) 4.737 5.281 ( 0.112 0.783 0.269) 0.835 5.307 ( -0.030 2.229 -0.273) 2.246 5.345 ( -1.971 0.846 -2.295) 3.141 5.643 ( 0.417 -9.017 -2.637) 9.403 5.874 ( 2.439 7.243 -1.258) 7.746 6.063 ( -0.778 -1.524 1.047) 2.006 6.177 ( 0.376 6.642 0.855) 6.708 6.492 ( 3.048 1.063 7.488) 8.154 6.551 ( 5.867 1.118 8.624) 10.491 6.883 ( -1.004 -3.554 -0.270) 3.703 6.946 ( 1.840 -0.684 0.590) 2.050 6.998 ( 0.011 -6.372 2.345) 6.790 7.244 ( -5.122 -0.092 -5.975) 7.870 7.291 ( -5.987 -3.110 -4.780) 8.269 8.209 ( 0.076 0.239 0.038) 0.254 8.233 ( 0.070 -0.661 0.077) 0.669 ======================= Grid point 14 (9/66) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 0.000 -10.800 0.000) 10.800 0.550 ( 0.000 10.800 0.000) 10.800 0.558 ( 0.000 -11.260 0.000) 11.260 0.558 ( 0.000 11.260 0.000) 11.260 0.807 ( 0.000 -7.460 0.000) 7.460 0.807 ( 0.000 7.460 0.000) 7.460 1.123 ( 0.000 -4.652 0.000) 4.652 1.123 ( 0.000 4.652 0.000) 4.652 1.181 ( 0.000 -0.586 0.000) 0.586 1.181 ( 0.000 0.586 0.000) 0.586 1.264 ( 0.000 -2.693 0.000) 2.693 1.264 ( 0.000 2.693 0.000) 2.693 1.441 ( 0.000 -0.374 0.000) 0.374 1.441 ( 0.000 0.374 0.000) 0.374 1.461 ( 0.000 -0.386 0.000) 0.386 1.461 ( 0.000 0.386 0.000) 0.386 1.619 ( 0.000 -2.176 0.000) 2.176 1.619 ( 0.000 2.176 0.000) 2.176 1.699 ( 0.000 -3.354 0.000) 3.354 1.699 ( 0.000 3.354 0.000) 3.354 1.791 ( 0.000 -2.344 0.000) 2.344 1.791 ( 0.000 2.344 0.000) 2.344 1.855 ( 0.000 -0.215 0.000) 0.215 1.855 ( 0.000 0.215 0.000) 0.215 2.005 ( 0.000 -1.172 0.000) 1.172 2.005 ( 0.000 1.172 0.000) 1.172 2.084 ( 0.000 -0.541 0.000) 0.541 2.084 ( 0.000 0.541 0.000) 0.541 2.265 ( 0.000 -0.953 0.000) 0.953 2.265 ( 0.000 0.953 0.000) 0.953 2.338 ( 0.000 -2.020 0.000) 2.020 2.338 ( 0.000 2.020 0.000) 2.020 2.434 ( 0.000 -2.447 0.000) 2.447 2.434 ( 0.000 2.447 0.000) 2.447 3.445 ( 0.000 -1.347 0.000) 1.347 3.445 ( 0.000 1.347 0.000) 1.347 3.958 ( 0.000 -8.833 0.000) 8.833 3.958 ( 0.000 8.833 0.000) 8.833 4.285 ( 0.000 -0.217 0.000) 0.217 4.285 ( 0.000 0.217 0.000) 0.217 4.423 ( 0.000 -2.478 0.000) 2.478 4.423 ( 0.000 2.478 0.000) 2.478 5.077 ( 0.000 -5.651 0.000) 5.651 5.077 ( 0.000 5.651 0.000) 5.651 5.351 ( 0.000 -0.214 0.000) 0.214 5.351 ( 0.000 0.214 0.000) 0.214 5.749 ( 0.000 -0.328 0.000) 0.328 5.749 ( 0.000 0.328 0.000) 0.328 5.889 ( 0.000 -7.301 0.000) 7.301 5.889 ( 0.000 7.301 0.000) 7.301 6.115 ( 0.000 -4.758 0.000) 4.758 6.115 ( 0.000 4.758 0.000) 4.758 6.634 ( 0.000 -13.213 0.000) 13.213 6.634 ( 0.000 13.213 0.000) 13.213 6.990 ( 0.000 -0.315 0.000) 0.315 6.990 ( 0.000 0.315 0.000) 0.315 7.576 ( 0.000 -0.758 0.000) 0.758 7.576 ( 0.000 0.758 0.000) 0.758 8.215 ( 0.000 -0.568 0.000) 0.568 8.215 ( 0.000 0.568 0.000) 0.568 ======================= Grid point 16 (10/66) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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| 0.569 ( 2.743 -6.050 -1.212) 6.752 0.569 ( 2.743 6.050 -1.212) 6.752 0.611 ( 4.812 -6.910 1.338) 8.526 0.611 ( 4.812 6.910 1.338) 8.526 0.871 ( 4.910 -6.254 0.370) 7.960 0.871 ( 4.910 6.254 0.370) 7.960 1.123 ( -0.132 -3.886 -0.297) 3.900 1.123 ( -0.132 3.886 -0.297) 3.900 1.198 ( 1.750 -3.606 2.620) 4.788 1.198 ( 1.750 3.606 2.620) 4.788 1.274 ( 1.051 -1.728 -2.253) 3.027 1.274 ( 1.051 1.728 -2.253) 3.027 1.414 ( -3.025 -1.160 2.493) 4.088 1.414 ( -3.025 1.160 2.493) 4.088 1.464 ( 0.800 -1.096 -0.754) 1.552 1.464 ( 0.800 1.096 -0.754) 1.552 1.620 ( 0.177 -2.851 -0.732) 2.949 1.620 ( 0.177 2.851 -0.732) 2.949 1.697 ( -0.834 -3.934 -0.804) 4.101 1.697 ( -0.834 3.934 -0.804) 4.101 1.783 ( -1.541 -1.765 0.500) 2.396 1.783 ( -1.541 1.765 0.500) 2.396 1.825 ( -0.871 -0.791 -0.294) 1.212 1.825 ( -0.871 0.791 -0.294) 1.212 2.001 ( -0.443 -2.302 -0.469) 2.391 2.001 ( -0.443 2.302 -0.469) 2.391 2.094 ( 0.905 -0.641 -0.247) 1.136 2.094 ( 0.905 0.641 -0.247) 1.136 2.226 ( -2.430 -0.137 0.341) 2.457 2.226 ( -2.430 0.137 0.341) 2.457 2.352 ( 0.237 -1.725 0.480) 1.806 2.352 ( 0.237 1.725 0.480) 1.806 2.448 ( 0.984 -2.280 -1.387) 2.844 2.448 ( 0.984 2.280 -1.387) 2.844 3.447 ( 0.045 -1.381 0.161) 1.391 3.447 ( 0.045 1.381 0.161) 1.391 3.975 ( 1.481 -9.118 0.037) 9.238 3.975 ( 1.481 9.118 0.037) 9.238 4.305 ( 1.456 -3.455 0.470) 3.778 4.305 ( 1.456 3.455 0.470) 3.778 4.451 ( 2.765 -6.991 -2.598) 7.954 4.451 ( 2.765 6.991 -2.598) 7.954 5.066 ( -0.965 -5.658 0.084) 5.740 5.066 ( -0.965 5.658 0.084) 5.740 5.336 ( -1.361 -1.314 -1.153) 2.216 5.336 ( -1.361 1.314 -1.153) 2.216 5.653 ( -6.679 -2.776 -10.633) 12.860 5.653 ( -6.679 2.776 -10.633) 12.860 5.907 ( 1.687 -7.104 3.431) 8.067 5.907 ( 1.687 7.104 3.431) 8.067 6.212 ( 6.909 -2.024 13.170) 15.009 6.212 ( 6.909 2.024 13.170) 15.009 6.625 ( -0.739 -16.133 -0.320) 16.153 6.625 ( -0.739 16.133 -0.320) 16.153 6.952 ( -2.850 -2.757 3.092) 5.028 6.952 ( -2.850 2.757 3.092) 5.028 7.542 ( -3.675 -1.968 -4.968) 6.485 7.542 ( -3.675 1.968 -4.968) 6.485 8.214 ( -0.000 -0.574 0.194) 0.605 8.214 ( -0.000 0.574 0.194) 0.605 ======================= Grid point 18 (11/66) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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| 0.658 ( 5.205 -3.824 0.180) 6.461 0.658 ( 5.205 3.824 0.180) 6.461 0.733 ( 6.597 -4.830 -0.222) 8.180 0.733 ( 6.597 4.830 -0.222) 8.180 0.960 ( 3.461 -2.447 0.934) 4.340 0.960 ( 3.461 2.447 0.934) 4.340 1.120 ( 0.107 -3.737 0.166) 3.742 1.120 ( 0.107 3.737 0.166) 3.742 1.243 ( 1.680 -4.537 2.006) 5.237 1.243 ( 1.680 4.537 2.006) 5.237 1.291 ( 0.089 -0.873 -1.716) 1.927 1.291 ( 0.089 0.873 -1.716) 1.927 1.346 ( -3.026 -3.601 1.577) 4.961 1.346 ( -3.026 3.601 1.577) 4.961 1.482 ( 0.879 -0.946 -0.842) 1.541 1.482 ( 0.879 0.946 -0.842) 1.541 1.626 ( 0.094 -1.684 -0.484) 1.755 1.626 ( 0.094 1.684 -0.484) 1.755 1.656 ( -1.947 -2.312 -0.152) 3.026 1.656 ( -1.947 2.312 -0.152) 3.026 1.753 ( -1.000 -1.766 0.137) 2.034 1.753 ( -1.000 1.766 0.137) 2.034 1.828 ( 0.271 -1.413 -0.702) 1.601 1.828 ( 0.271 1.413 -0.702) 1.601 2.001 ( 0.918 -1.795 -0.986) 2.244 2.001 ( 0.918 1.795 -0.986) 2.244 2.114 ( 0.744 -0.997 0.553) 1.361 2.114 ( 0.744 0.997 0.553) 1.361 2.204 ( 0.703 -0.810 0.019) 1.072 2.204 ( 0.703 0.810 0.019) 1.072 2.337 ( -1.632 -0.970 0.979) 2.136 2.337 ( -1.632 0.970 0.979) 2.136 2.449 ( -1.161 -2.123 -1.825) 3.030 2.449 ( -1.161 2.123 -1.825) 3.030 3.444 ( -0.390 -1.717 0.200) 1.772 3.444 ( -0.390 1.717 0.200) 1.772 4.008 ( 1.561 -10.398 0.013) 10.515 4.008 ( 1.561 10.398 0.013) 10.515 4.330 ( 0.973 -1.766 0.415) 2.058 4.330 ( 0.973 1.766 0.415) 2.058 4.514 ( 2.951 -12.774 -3.003) 13.450 4.514 ( 2.951 12.774 -3.003) 13.450 5.044 ( -1.107 -5.560 -0.224) 5.673 5.044 ( -1.107 5.560 -0.224) 5.673 5.307 ( -0.950 -1.304 -0.866) 1.831 5.307 ( -0.950 1.304 -0.866) 1.831 5.523 ( -5.231 -4.884 -7.095) 10.078 5.523 ( -5.231 4.884 -7.095) 10.078 5.953 ( 2.445 -6.585 1.059) 7.103 5.953 ( 2.445 6.585 1.059) 7.103 6.355 ( 5.623 -3.700 14.316) 15.819 6.355 ( 5.623 3.700 14.316) 15.819 6.619 ( 0.628 -18.027 1.216) 18.079 6.619 ( 0.628 18.027 1.216) 18.079 6.916 ( -0.494 -2.151 2.569) 3.387 6.916 ( -0.494 2.151 2.569) 3.387 7.416 ( -7.969 -1.752 -7.651) 11.186 7.416 ( -7.969 1.752 -7.651) 11.186 8.216 ( 0.116 -0.592 0.166) 0.626 8.216 ( 0.116 0.592 0.166) 0.626 ======================= Grid point 20 (12/66) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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| 0.740 ( 2.328 -1.166 0.149) 2.608 0.740 ( 2.328 1.166 0.149) 2.608 0.845 ( 3.612 -2.134 -0.476) 4.222 0.845 ( 3.612 2.134 -0.476) 4.222 1.006 ( 0.941 -0.660 1.139) 1.619 1.006 ( 0.941 0.660 1.139) 1.619 1.143 ( 2.213 -4.436 0.090) 4.958 1.143 ( 2.213 4.436 0.090) 4.958 1.237 ( -1.619 -1.087 -0.408) 1.992 1.237 ( -1.619 1.087 -0.408) 1.992 1.263 ( -2.526 -3.217 0.690) 4.148 1.263 ( -2.526 3.217 0.690) 4.148 1.315 ( -0.168 -2.050 -0.014) 2.057 1.315 ( -0.168 2.050 -0.014) 2.057 1.502 ( 0.934 -1.412 -0.569) 1.786 1.502 ( 0.934 1.412 -0.569) 1.786 1.614 ( -0.465 -2.050 0.134) 2.106 1.614 ( -0.465 2.050 0.134) 2.106 1.651 ( 0.289 -0.733 -0.190) 0.810 1.651 ( 0.289 0.733 -0.190) 0.810 1.738 ( -0.430 -4.070 0.096) 4.094 1.738 ( -0.430 4.070 0.096) 4.094 1.828 ( -0.089 -3.449 -0.200) 3.456 1.828 ( -0.089 3.449 -0.200) 3.456 2.033 ( 1.691 -1.829 -1.008) 2.687 2.033 ( 1.691 1.829 -1.008) 2.687 2.118 ( -0.237 -1.108 0.792) 1.382 2.118 ( -0.237 1.108 0.792) 1.382 2.241 ( 1.516 -3.423 -0.399) 3.764 2.241 ( 1.516 3.423 -0.399) 3.764 2.313 ( 0.301 -2.174 1.508) 2.663 2.313 ( 0.301 2.174 1.508) 2.663 2.400 ( -3.009 -2.111 -1.494) 3.968 2.400 ( -3.009 2.111 -1.494) 3.968 3.436 ( -0.255 -2.001 0.083) 2.018 3.436 ( -0.255 2.001 0.083) 2.018 4.030 ( 0.595 -12.321 0.038) 12.336 4.030 ( 0.595 12.321 0.038) 12.336 4.345 ( 0.461 -1.270 0.092) 1.354 4.345 ( 0.461 1.270 0.092) 1.354 4.550 ( 0.827 -9.416 -1.288) 9.540 4.550 ( 0.827 9.416 -1.288) 9.540 5.026 ( -0.517 -5.227 -0.239) 5.258 5.026 ( -0.517 5.227 -0.239) 5.258 5.305 ( 0.483 -1.145 -0.106) 1.247 5.305 ( 0.483 1.145 -0.106) 1.247 5.440 ( -2.424 -7.172 -2.371) 7.933 5.440 ( -2.424 7.172 -2.371) 7.933 5.992 ( 1.104 -3.843 -0.026) 3.998 5.992 ( 1.104 3.843 -0.026) 3.998 6.434 ( 1.496 -8.951 5.108) 10.414 6.434 ( 1.496 8.951 5.108) 10.414 6.654 ( 1.795 -10.722 3.004) 11.279 6.654 ( 1.795 10.722 3.004) 11.279 6.935 ( 1.755 -0.660 1.593) 2.460 6.935 ( 1.755 0.660 1.593) 2.460 7.252 ( -6.132 -0.820 -5.482) 8.266 7.252 ( -6.132 0.820 -5.482) 8.266 8.218 ( 0.067 -0.591 0.058) 0.598 8.218 ( 0.067 0.591 0.058) 0.598 ======================= Grid point 35 (13/66) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( 1.273 0.000 11.452) 11.522 0.271 ( 4.308 0.000 12.906) 13.606 0.446 ( 0.909 0.000 21.280) 21.299 0.732 ( 0.050 0.000 0.953) 0.955 0.895 ( 2.997 0.000 -1.788) 3.490 0.997 ( 0.776 0.000 0.275) 0.824 1.081 ( -1.081 0.000 1.853) 2.145 1.108 ( 1.848 0.000 -3.540) 3.994 1.194 ( -3.168 0.000 -4.429) 5.445 1.265 ( 0.514 0.000 -0.823) 0.970 1.313 ( -1.925 0.000 -0.755) 2.068 1.339 ( -1.553 0.000 -2.195) 2.689 1.352 ( -1.086 0.000 -2.086) 2.352 1.400 ( 0.818 0.000 0.267) 0.861 1.418 ( 2.089 0.000 -0.213) 2.100 1.488 ( -1.090 0.000 -5.059) 5.175 1.516 ( -0.303 0.000 0.523) 0.604 1.528 ( 1.211 0.000 -1.616) 2.019 1.579 ( -0.117 0.000 1.346) 1.351 1.773 ( 0.696 0.000 7.499) 7.531 1.819 ( -0.484 0.000 2.534) 2.580 1.828 ( -0.185 0.000 0.325) 0.374 1.891 ( 4.605 0.000 -0.680) 4.655 1.943 ( -1.549 0.000 -2.143) 2.645 1.948 ( -0.029 0.000 1.132) 1.132 1.952 ( -3.748 0.000 0.644) 3.803 2.122 ( 1.574 0.000 -2.133) 2.651 2.157 ( -0.047 0.000 0.123) 0.131 2.233 ( 1.606 0.000 -0.050) 1.607 2.236 ( 0.064 0.000 -2.113) 2.114 2.286 ( -1.838 0.000 2.157) 2.833 2.347 ( -2.735 0.000 2.314) 3.583 2.461 ( 0.008 0.000 0.560) 0.560 2.464 ( 0.220 0.000 -2.622) 2.632 3.406 ( 0.201 0.000 0.902) 0.924 3.438 ( -0.012 0.000 -0.004) 0.013 3.481 ( 0.033 0.000 0.065) 0.073 4.085 ( -1.497 0.000 2.391) 2.821 4.120 ( -1.636 0.000 -0.673) 1.769 4.341 ( -2.063 0.000 -3.701) 4.238 4.593 ( -12.276 0.000 7.690) 14.486 4.696 ( 3.554 0.000 0.239) 3.562 4.828 ( -0.227 0.000 0.788) 0.820 5.200 ( 1.050 0.000 -3.255) 3.420 5.247 ( 0.960 0.000 -0.493) 1.079 5.278 ( -7.431 0.000 -0.633) 7.457 5.505 ( -4.006 0.000 6.388) 7.540 5.674 ( -4.359 0.000 -6.787) 8.067 5.711 ( -1.889 0.000 1.155) 2.214 5.806 ( 1.131 0.000 -0.313) 1.173 6.237 ( 9.559 0.000 10.436) 14.153 6.272 ( -0.303 0.000 0.748) 0.807 6.599 ( 35.810 0.000 -4.651) 36.111 6.717 ( 3.751 0.000 -0.602) 3.799 7.017 ( 3.848 0.000 -2.783) 4.748 7.308 ( -18.082 0.000 -0.472) 18.088 7.492 ( -5.127 0.000 -5.513) 7.528 7.565 ( 5.079 0.000 -1.268) 5.235 8.208 ( -0.535 0.000 0.565) 0.778 8.233 ( 0.608 0.000 -0.739) 0.957 ======================= Grid point 36 (14/66) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 7.355 0.000 9.838) 12.284 0.434 ( 9.099 0.000 8.998) 12.796 0.640 ( 14.716 0.000 12.454) 19.279 0.736 ( 0.291 0.000 0.820) 0.870 0.928 ( 0.643 0.000 1.824) 1.934 1.023 ( 1.684 0.000 1.666) 2.369 1.092 ( 0.603 0.000 -0.430) 0.741 1.140 ( -0.474 0.000 -3.897) 3.926 1.150 ( 2.284 0.000 -2.419) 3.327 1.237 ( -3.433 0.000 -0.892) 3.547 1.277 ( -0.689 0.000 -2.184) 2.290 1.309 ( -1.437 0.000 -0.776) 1.634 1.327 ( -0.466 0.000 -3.133) 3.167 1.388 ( -1.805 0.000 -0.814) 1.980 1.412 ( -2.325 0.000 -1.005) 2.533 1.477 ( 0.213 0.000 -4.601) 4.606 1.481 ( -0.966 0.000 -0.745) 1.220 1.586 ( 1.834 0.000 0.168) 1.842 1.598 ( 1.696 0.000 0.821) 1.884 1.745 ( -3.877 0.000 3.081) 4.952 1.808 ( -0.972 0.000 2.014) 2.236 1.816 ( -0.044 0.000 3.169) 3.169 1.884 ( -2.280 0.000 1.150) 2.554 1.901 ( -1.690 0.000 -1.570) 2.306 1.952 ( 0.082 0.000 -0.755) 0.759 2.044 ( 7.709 0.000 -0.224) 7.712 2.113 ( -0.862 0.000 1.012) 1.330 2.173 ( 0.896 0.000 0.116) 0.903 2.217 ( -2.905 0.000 0.662) 2.979 2.239 ( -0.098 0.000 -3.811) 3.812 2.258 ( -0.904 0.000 1.289) 1.575 2.307 ( -1.175 0.000 1.127) 1.628 2.435 ( -2.008 0.000 1.225) 2.352 2.463 ( 0.011 0.000 -2.232) 2.232 3.415 ( 0.364 0.000 1.142) 1.198 3.433 ( -0.543 0.000 -0.080) 0.549 3.480 ( 0.004 0.000 -0.125) 0.125 4.067 ( -0.237 0.000 0.926) 0.956 4.092 ( -0.540 0.000 -2.257) 2.321 4.314 ( 0.562 0.000 0.821) 0.995 4.506 ( -0.190 0.000 5.721) 5.724 4.830 ( 0.341 0.000 0.615) 0.703 4.839 ( 6.832 0.000 -8.837) 11.170 5.204 ( -1.663 0.000 0.823) 1.855 5.224 ( 1.408 0.000 -3.152) 3.453 5.271 ( 1.112 0.000 -0.453) 1.201 5.426 ( -3.762 0.000 5.728) 6.853 5.596 ( -2.356 0.000 -7.398) 7.765 5.682 ( -0.854 0.000 0.225) 0.884 5.844 ( 3.105 0.000 -0.253) 3.116 6.258 ( -1.189 0.000 1.015) 1.564 6.431 ( 7.746 0.000 9.776) 12.473 6.819 ( -11.361 0.000 -1.395) 11.446 6.829 ( 6.878 0.000 4.530) 8.236 6.975 ( -1.811 0.000 4.218) 4.590 7.134 ( 4.763 0.000 1.246) 4.923 7.361 ( -6.855 0.000 -8.266) 10.738 7.588 ( -5.032 0.000 -5.135) 7.190 8.207 ( 0.159 0.000 0.297) 0.337 8.239 ( 0.034 0.000 -0.053) 0.063 ======================= Grid point 37 (15/66) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 8.944 0.000 7.247) 11.512 0.595 ( 5.377 0.000 3.826) 6.599 0.764 ( 3.255 0.000 1.568) 3.613 0.936 ( 11.811 0.000 3.751) 12.392 0.953 ( 1.577 0.000 3.013) 3.401 1.060 ( 1.408 0.000 1.881) 2.350 1.077 ( -0.449 0.000 -2.145) 2.192 1.141 ( -4.958 0.000 -0.255) 4.964 1.165 ( 1.567 0.000 -0.995) 1.856 1.198 ( 1.874 0.000 -1.396) 2.336 1.267 ( -0.989 0.000 -0.941) 1.365 1.290 ( 0.410 0.000 1.243) 1.309 1.343 ( -3.444 0.000 -1.167) 3.636 1.345 ( -0.817 0.000 -1.556) 1.758 1.360 ( 2.563 0.000 -3.320) 4.194 1.477 ( -0.004 0.000 -3.983) 3.983 1.484 ( 0.810 0.000 -1.454) 1.664 1.601 ( 0.071 0.000 0.121) 0.140 1.633 ( 1.048 0.000 0.069) 1.051 1.661 ( -4.000 0.000 0.450) 4.025 1.775 ( -2.152 0.000 2.693) 3.448 1.812 ( -0.457 0.000 2.154) 2.202 1.819 ( -4.194 0.000 2.321) 4.793 1.888 ( 0.402 0.000 -3.943) 3.964 1.964 ( 1.613 0.000 -1.258) 2.045 2.112 ( 0.495 0.000 0.822) 0.960 2.128 ( -3.556 0.000 0.378) 3.576 2.178 ( -0.576 0.000 1.401) 1.515 2.213 ( 6.628 0.000 0.014) 6.628 2.216 ( -1.987 0.000 -5.696) 6.033 2.245 ( -0.285 0.000 1.493) 1.520 2.289 ( -0.947 0.000 -0.177) 0.963 2.417 ( 0.734 0.000 2.594) 2.696 2.462 ( -0.183 0.000 -1.544) 1.554 3.409 ( -1.079 0.000 1.089) 1.533 3.417 ( -0.988 0.000 -0.231) 1.014 3.488 ( 0.758 0.000 -0.000) 0.758 4.077 ( 1.117 0.000 -0.821) 1.386 4.116 ( 3.202 0.000 -3.231) 4.549 4.332 ( 1.064 0.000 0.036) 1.065 4.504 ( -0.492 0.000 3.516) 3.550 4.841 ( 0.673 0.000 0.239) 0.714 4.873 ( -3.260 0.000 -7.005) 7.726 5.190 ( 0.049 0.000 -0.822) 0.823 5.243 ( 0.227 0.000 -2.439) 2.450 5.283 ( 0.101 0.000 0.409) 0.421 5.373 ( -1.518 0.000 4.885) 5.115 5.585 ( 1.761 0.000 -8.383) 8.566 5.685 ( 1.230 0.000 -1.133) 1.672 5.935 ( 5.530 0.000 -0.401) 5.545 6.226 ( -2.080 0.000 0.903) 2.267 6.512 ( -0.786 0.000 -0.606) 0.992 6.625 ( -7.254 0.000 -4.052) 8.308 6.968 ( 0.084 0.000 3.250) 3.251 6.985 ( 6.977 0.000 10.551) 12.649 7.184 ( -0.170 0.000 3.522) 3.526 7.238 ( -3.624 0.000 -3.954) 5.363 7.441 ( -6.769 0.000 0.368) 6.779 8.211 ( 0.218 0.000 0.461) 0.510 8.239 ( -0.036 0.000 -0.125) 0.130 ======================= Grid point 38 (16/66) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 0.768 0.000 0.855) 1.149 0.699 ( 6.006 0.000 7.130) 9.323 0.849 ( 3.408 0.000 0.866) 3.517 0.952 ( -2.848 0.000 -0.211) 2.856 1.017 ( -4.490 0.000 -2.751) 5.265 1.056 ( -0.215 0.000 -1.925) 1.937 1.100 ( 1.346 0.000 3.055) 3.338 1.106 ( 3.466 0.000 2.140) 4.073 1.186 ( -2.353 0.000 -2.235) 3.246 1.193 ( 0.744 0.000 -0.464) 0.877 1.287 ( -1.348 0.000 -0.942) 1.645 1.303 ( 2.078 0.000 3.880) 4.401 1.329 ( 0.810 0.000 0.152) 0.825 1.333 ( 3.459 0.000 1.146) 3.644 1.437 ( 4.155 0.000 -4.201) 5.908 1.465 ( -1.055 0.000 -2.900) 3.086 1.488 ( -0.294 0.000 -0.627) 0.692 1.580 ( -3.212 0.000 -0.594) 3.266 1.613 ( 1.276 0.000 -1.683) 2.112 1.641 ( -1.284 0.000 -0.045) 1.285 1.736 ( -2.359 0.000 -0.845) 2.506 1.739 ( -1.419 0.000 2.923) 3.249 1.827 ( 1.659 0.000 3.580) 3.946 1.893 ( 0.288 0.000 -3.601) 3.612 2.024 ( 4.064 0.000 -3.933) 5.656 2.043 ( -4.097 0.000 -0.303) 4.108 2.115 ( -2.677 0.000 -0.792) 2.792 2.134 ( -0.383 0.000 -0.665) 0.768 2.190 ( -0.656 0.000 -0.063) 0.659 2.249 ( 0.457 0.000 2.287) 2.332 2.275 ( -0.266 0.000 -0.700) 0.749 2.340 ( 5.180 0.000 -0.448) 5.199 2.443 ( -1.861 0.000 -0.863) 2.051 2.456 ( 2.205 0.000 2.957) 3.689 3.384 ( -1.205 0.000 0.349) 1.254 3.400 ( -0.490 0.000 -0.309) 0.580 3.503 ( 0.542 0.000 0.581) 0.794 4.105 ( 1.590 0.000 -1.476) 2.170 4.204 ( 5.041 0.000 -3.509) 6.142 4.357 ( 1.315 0.000 0.039) 1.316 4.481 ( -2.871 0.000 0.386) 2.897 4.775 ( -2.799 0.000 -1.386) 3.123 4.854 ( 0.520 0.000 -0.055) 0.523 5.204 ( 1.662 0.000 -0.973) 1.926 5.227 ( -1.288 0.000 -0.710) 1.471 5.278 ( -0.540 0.000 0.281) 0.609 5.377 ( 1.399 0.000 3.913) 4.156 5.646 ( 4.417 0.000 -7.601) 8.792 5.718 ( 1.752 0.000 -1.842) 2.542 6.034 ( 3.418 0.000 -2.353) 4.150 6.169 ( -3.825 0.000 0.206) 3.831 6.407 ( -8.192 0.000 -11.719) 14.299 6.465 ( -8.437 0.000 -13.679) 16.072 6.993 ( 1.324 0.000 3.937) 4.153 7.029 ( -3.220 0.000 5.681) 6.530 7.136 ( -3.000 0.000 5.712) 6.452 7.286 ( 7.224 0.000 9.580) 11.999 7.390 ( 1.415 0.000 6.370) 6.525 8.215 ( 0.107 0.000 0.699) 0.707 8.237 ( -0.143 0.000 -0.483) 0.503 ======================= Grid point 39 (17/66) ======================= q-point: (-0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( -2.613 0.000 0.937) 2.776 0.723 ( -4.730 0.000 7.446) 8.821 0.837 ( -7.338 0.000 -1.226) 7.440 0.877 ( -0.410 0.000 -0.301) 0.509 0.956 ( -1.230 0.000 -2.956) 3.202 1.039 ( -0.503 0.000 -1.024) 1.141 1.120 ( 0.350 0.000 0.903) 0.969 1.128 ( -3.326 0.000 -2.375) 4.087 1.182 ( -1.074 0.000 0.790) 1.333 1.183 ( 3.114 0.000 2.448) 3.961 1.261 ( -1.102 0.000 -0.910) 1.429 1.334 ( 1.498 0.000 3.191) 3.525 1.375 ( 0.208 0.000 1.537) 1.551 1.383 ( 1.954 0.000 1.368) 2.385 1.447 ( 1.452 0.000 -3.506) 3.795 1.489 ( 0.473 0.000 -0.289) 0.554 1.495 ( -5.109 0.000 -1.801) 5.417 1.527 ( 5.078 0.000 -3.756) 6.316 1.615 ( -0.765 0.000 1.275) 1.487 1.630 ( -0.162 0.000 -2.156) 2.162 1.729 ( 0.554 0.000 3.598) 3.641 1.737 ( 1.496 0.000 -1.270) 1.962 1.869 ( 1.038 0.000 5.004) 5.110 1.899 ( 0.511 0.000 -3.233) 3.273 1.989 ( 0.072 0.000 -2.363) 2.364 2.028 ( -2.396 0.000 -4.112) 4.759 2.111 ( 1.336 0.000 -2.282) 2.645 2.163 ( 0.566 0.000 0.909) 1.071 2.184 ( 2.597 0.000 0.381) 2.625 2.264 ( 0.837 0.000 2.349) 2.493 2.277 ( 0.538 0.000 -0.413) 0.678 2.362 ( -4.398 0.000 0.178) 4.402 2.429 ( 1.952 0.000 -1.194) 2.289 2.487 ( 0.383 0.000 3.330) 3.352 3.369 ( -0.108 0.000 -0.090) 0.141 3.401 ( 0.652 0.000 -0.260) 0.702 3.508 ( -0.105 0.000 0.748) 0.756 4.132 ( 0.926 0.000 -0.661) 1.137 4.286 ( 2.898 0.000 -3.228) 4.338 4.370 ( -5.151 0.000 3.392) 6.167 4.383 ( 0.059 0.000 -1.976) 1.977 4.829 ( 6.260 0.000 -0.504) 6.280 4.859 ( -0.078 0.000 -0.071) 0.105 5.202 ( -1.004 0.000 -0.615) 1.177 5.265 ( -0.742 0.000 -0.037) 0.743 5.278 ( 6.438 0.000 0.868) 6.497 5.425 ( 2.984 0.000 5.431) 6.197 5.741 ( 5.238 0.000 -5.272) 7.432 5.746 ( 1.111 0.000 -1.185) 1.624 6.025 ( -4.862 0.000 -11.131) 12.147 6.064 ( -6.593 0.000 -0.949) 6.661 6.208 ( -9.737 0.000 -16.003) 18.732 6.313 ( -4.124 0.000 -7.818) 8.839 6.929 ( -6.430 0.000 4.512) 7.855 6.971 ( -2.800 0.000 2.243) 3.588 7.151 ( 3.199 0.000 5.296) 6.188 7.442 ( 6.528 0.000 10.413) 12.290 7.473 ( 5.610 0.000 6.922) 8.910 8.215 ( -0.114 0.000 0.868) 0.875 8.233 ( -0.136 0.000 -0.699) 0.712 ======================= Grid point 40 (18/66) ======================= q-point: (-0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( -9.878 0.000 2.387) 10.162 0.569 ( -9.641 0.000 6.398) 11.571 0.734 ( -1.891 0.000 -0.707) 2.019 0.842 ( -12.236 0.000 3.080) 12.618 0.854 ( -1.408 0.000 -0.746) 1.594 1.013 ( -0.759 0.000 -2.311) 2.432 1.092 ( -0.062 0.000 -0.106) 0.123 1.160 ( -1.297 0.000 1.234) 1.790 1.160 ( 3.850 0.000 -1.882) 4.285 1.230 ( 1.462 0.000 1.071) 1.812 1.253 ( 0.549 0.000 -0.063) 0.553 1.365 ( 0.639 0.000 0.609) 0.883 1.378 ( -0.769 0.000 -0.700) 1.040 1.382 ( 1.282 0.000 1.589) 2.041 1.403 ( -3.257 0.000 -1.200) 3.471 1.495 ( -0.232 0.000 -0.612) 0.655 1.507 ( 2.511 0.000 -4.237) 4.926 1.600 ( -2.060 0.000 -1.316) 2.445 1.601 ( -0.765 0.000 0.906) 1.186 1.639 ( 5.742 0.000 -1.205) 5.867 1.760 ( 0.348 0.000 1.081) 1.136 1.768 ( 2.572 0.000 3.378) 4.245 1.860 ( -0.984 0.000 3.621) 3.753 1.907 ( 0.516 0.000 -3.261) 3.301 1.996 ( -0.647 0.000 -0.797) 1.026 2.057 ( 5.400 0.000 -1.485) 5.600 2.111 ( -0.775 0.000 -2.476) 2.594 2.147 ( -0.801 0.000 0.934) 1.230 2.236 ( -6.903 0.000 0.783) 6.948 2.254 ( 1.375 0.000 -0.990) 1.695 2.291 ( 0.933 0.000 2.059) 2.261 2.316 ( 4.135 0.000 -0.051) 4.135 2.453 ( 0.482 0.000 -1.736) 1.802 2.474 ( -1.675 0.000 3.384) 3.776 3.379 ( 0.930 0.000 0.015) 0.930 3.419 ( 0.952 0.000 -0.157) 0.965 3.500 ( -0.711 0.000 0.550) 0.898 4.137 ( -0.451 0.000 0.995) 1.093 4.254 ( -4.601 0.000 1.096) 4.730 4.325 ( 0.943 0.000 -4.747) 4.840 4.435 ( 3.928 0.000 6.474) 7.572 4.851 ( -0.637 0.000 0.217) 0.673 4.928 ( 2.591 0.000 -3.781) 4.583 5.188 ( -0.305 0.000 -1.555) 1.584 5.249 ( -0.743 0.000 -0.142) 0.757 5.476 ( 12.307 0.000 5.177) 13.351 5.499 ( 3.502 0.000 8.172) 8.891 5.761 ( -0.026 0.000 -1.770) 1.771 5.826 ( 1.895 0.000 -3.798) 4.244 5.864 ( -8.675 0.000 -15.461) 17.728 5.909 ( -7.722 0.000 0.010) 7.722 6.036 ( -4.509 0.000 -12.337) 13.135 6.277 ( -0.436 0.000 -0.820) 0.929 6.794 ( -6.558 0.000 1.854) 6.815 6.932 ( -0.559 0.000 -0.220) 0.600 7.228 ( 3.916 0.000 4.747) 6.154 7.544 ( 2.865 0.000 6.088) 6.729 7.592 ( 4.890 0.000 2.215) 5.368 8.214 ( 0.002 0.000 0.708) 0.708 8.231 ( -0.135 0.000 -0.391) 0.414 ======================= Grid point 41 (19/66) ======================= q-point: (-0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( -8.198 0.000 7.288) 10.969 0.368 ( -10.575 0.000 7.769) 13.122 0.566 ( -12.637 0.000 12.413) 17.714 0.729 ( 0.411 0.000 0.356) 0.544 0.844 ( 1.165 0.000 -1.733) 2.089 0.995 ( -0.604 0.000 -1.201) 1.345 1.095 ( 0.060 0.000 -1.793) 1.794 1.122 ( -2.451 0.000 1.430) 2.837 1.235 ( 2.668 0.000 -1.959) 3.310 1.239 ( -0.773 0.000 -2.107) 2.245 1.292 ( 3.149 0.000 -0.187) 3.154 1.365 ( -0.409 0.000 -0.562) 0.695 1.374 ( 0.588 0.000 -0.143) 0.605 1.379 ( 0.538 0.000 -0.362) 0.649 1.389 ( -1.505 0.000 -0.282) 1.531 1.488 ( 0.518 0.000 -0.812) 0.963 1.516 ( -1.006 0.000 -4.861) 4.964 1.563 ( -1.633 0.000 -0.740) 1.793 1.590 ( -0.488 0.000 0.492) 0.693 1.750 ( 4.672 0.000 0.233) 4.678 1.760 ( 0.654 0.000 5.395) 5.434 1.812 ( 1.225 0.000 2.326) 2.629 1.857 ( 0.358 0.000 0.592) 0.692 1.924 ( 1.380 0.000 -1.610) 2.120 1.983 ( -1.229 0.000 0.665) 1.397 2.079 ( -7.331 0.000 0.453) 7.345 2.097 ( 0.245 0.000 -3.090) 3.100 2.144 ( 0.533 0.000 1.114) 1.235 2.169 ( 4.320 0.000 0.064) 4.321 2.253 ( -0.830 0.000 -1.404) 1.631 2.307 ( -0.092 0.000 2.116) 2.118 2.389 ( 0.696 0.000 0.726) 1.005 2.440 ( -0.235 0.000 2.301) 2.313 2.458 ( 0.377 0.000 -2.447) 2.475 3.399 ( 0.760 0.000 0.440) 0.878 3.434 ( 0.464 0.000 -0.057) 0.468 3.485 ( -0.585 0.000 0.231) 0.629 4.116 ( -1.570 0.000 2.364) 2.838 4.173 ( -3.529 0.000 0.596) 3.579 4.342 ( 1.050 0.000 -4.212) 4.340 4.542 ( 5.846 0.000 8.084) 9.976 4.837 ( -0.669 0.000 0.608) 0.904 4.907 ( -5.783 0.000 -7.384) 9.379 5.188 ( 0.392 0.000 -2.735) 2.763 5.239 ( -0.134 0.000 -0.158) 0.207 5.548 ( -0.021 0.000 9.193) 9.193 5.562 ( -16.579 0.000 -14.063) 21.740 5.720 ( 5.271 0.000 4.356) 6.838 5.771 ( -4.696 0.000 -9.413) 10.520 5.792 ( -0.627 0.000 -3.451) 3.507 5.909 ( 17.185 0.000 14.790) 22.673 6.068 ( 6.155 0.000 3.369) 7.017 6.274 ( -0.018 0.000 0.552) 0.552 6.699 ( -2.124 0.000 -1.290) 2.485 6.954 ( 2.565 0.000 -2.965) 3.921 7.322 ( 5.307 0.000 5.356) 7.539 7.561 ( -1.387 0.000 0.124) 1.393 7.630 ( -2.234 0.000 -4.492) 5.017 8.217 ( 0.066 0.000 0.821) 0.824 8.227 ( -0.132 0.000 -0.586) 0.601 ======================= Grid point 42 (20/66) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 0.603 8.764 6.639) 11.011 0.381 ( -0.631 7.946 8.447) 11.614 0.622 ( 2.339 11.307 10.214) 15.416 0.746 ( -0.778 -1.553 3.511) 3.917 0.836 ( 3.428 -7.849 0.271) 8.569 0.910 ( -1.826 -2.570 0.975) 3.300 1.067 ( -0.181 -0.564 -1.395) 1.516 1.098 ( 0.987 -0.498 -4.707) 4.835 1.182 ( -1.104 0.333 -0.161) 1.165 1.216 ( 0.423 -3.449 -1.166) 3.665 1.290 ( -1.117 -0.983 -0.945) 1.763 1.343 ( -0.902 0.264 1.670) 1.917 1.369 ( 2.062 0.262 -2.796) 3.484 1.406 ( 1.466 -0.037 -1.873) 2.379 1.453 ( 0.097 0.556 -0.766) 0.952 1.467 ( -0.326 -0.268 -2.800) 2.832 1.546 ( -1.603 2.868 -0.095) 3.287 1.587 ( 0.281 3.725 -1.706) 4.107 1.612 ( -1.340 1.504 -0.581) 2.097 1.736 ( 0.932 -1.201 2.564) 2.981 1.799 ( -0.151 -2.024 1.463) 2.502 1.834 ( -0.603 -0.208 2.463) 2.545 1.883 ( 1.977 -1.274 -0.321) 2.373 1.903 ( 0.034 -2.286 0.089) 2.288 1.972 ( -0.334 2.154 1.243) 2.510 1.991 ( -1.542 1.838 -0.725) 2.506 2.103 ( 0.760 -0.906 -0.071) 1.184 2.134 ( -0.373 -1.660 1.397) 2.201 2.247 ( -0.086 1.156 -2.755) 2.989 2.258 ( -1.034 1.380 0.454) 1.783 2.276 ( 1.519 0.290 0.841) 1.760 2.377 ( -3.219 0.905 1.435) 3.638 2.418 ( 1.455 -1.867 -0.282) 2.384 2.464 ( -0.919 -0.667 -1.132) 1.603 3.421 ( 0.237 1.185 0.692) 1.392 3.468 ( 0.013 -0.468 -0.017) 0.469 3.668 ( 0.516 13.338 -3.851) 13.893 4.093 ( -1.645 -2.580 0.387) 3.084 4.152 ( 1.057 3.041 -2.292) 3.952 4.290 ( -1.700 -3.747 -3.823) 5.617 4.547 ( -7.782 -2.774 8.709) 12.004 4.593 ( 3.247 -4.166 5.620) 7.712 4.917 ( -0.366 5.800 -1.148) 5.924 5.128 ( 0.333 -3.880 -2.938) 4.878 5.273 ( 0.296 4.986 -2.658) 5.658 5.463 ( -3.931 -1.397 0.210) 4.177 5.513 ( -6.670 5.728 -4.120) 9.709 5.643 ( -4.605 -1.441 -3.951) 6.237 5.771 ( -1.752 5.182 1.276) 5.617 6.016 ( 3.375 11.630 1.381) 12.188 6.154 ( 2.324 -5.428 2.869) 6.565 6.289 ( 7.869 0.640 8.858) 11.866 6.488 ( 17.013 -1.967 1.106) 17.162 6.848 ( 7.436 5.375 -4.335) 10.148 6.936 ( 0.876 -8.199 -3.613) 9.002 7.106 ( -5.413 -10.393 5.741) 13.048 7.510 ( -6.711 0.405 -6.023) 9.027 7.541 ( -1.226 -1.297 -3.813) 4.210 8.207 ( -0.128 0.088 0.289) 0.328 8.225 ( 0.402 -0.522 -0.351) 0.746 ======================= Grid point 43 (21/66) ======================= q-point: ( 0.14 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 5.644 6.343 7.443) 11.291 0.494 ( 8.888 4.465 5.630) 11.429 0.721 ( 1.675 0.817 0.919) 2.078 0.771 ( 7.287 4.599 7.587) 11.481 0.859 ( 0.553 -8.138 3.385) 8.832 0.951 ( 4.177 -1.433 0.388) 4.433 1.061 ( -0.243 0.098 -0.689) 0.737 1.135 ( 2.552 0.788 -4.632) 5.347 1.179 ( 0.734 0.683 1.016) 1.428 1.214 ( -0.503 -3.087 0.021) 3.127 1.269 ( -0.603 -0.398 -1.722) 1.867 1.324 ( -0.739 2.695 0.274) 2.808 1.383 ( -0.900 1.048 -1.950) 2.390 1.415 ( -0.563 2.123 -2.074) 3.021 1.430 ( -1.598 0.921 -0.872) 2.040 1.448 ( -1.602 -0.696 -3.002) 3.473 1.527 ( 0.022 3.130 -1.297) 3.388 1.593 ( 0.496 -0.144 0.196) 0.552 1.602 ( 0.127 0.913 -1.170) 1.490 1.748 ( -0.417 0.080 1.783) 1.833 1.784 ( -1.835 -1.777 1.054) 2.764 1.822 ( -0.357 -0.428 1.246) 1.365 1.868 ( -2.710 -1.133 1.348) 3.231 1.876 ( -1.439 -2.534 0.498) 2.957 1.948 ( -1.034 1.149 -0.003) 1.546 2.045 ( 4.401 -1.236 -0.552) 4.605 2.100 ( -0.669 -0.653 0.794) 1.227 2.136 ( 1.061 -1.810 0.677) 2.205 2.217 ( -2.443 0.341 -1.065) 2.687 2.232 ( -1.735 0.309 0.296) 1.787 2.314 ( 1.638 2.251 -0.602) 2.848 2.326 ( -1.498 1.656 -0.512) 2.291 2.421 ( -1.388 -0.603 1.163) 1.908 2.459 ( 0.684 -0.593 -1.510) 1.760 3.428 ( 0.258 1.030 0.874) 1.375 3.469 ( 0.063 -0.358 -0.175) 0.404 3.659 ( -0.786 15.098 -2.254) 15.286 4.067 ( -0.322 -0.969 -0.277) 1.058 4.149 ( -0.872 3.682 -2.938) 4.791 4.299 ( 2.089 -1.643 -1.296) 2.957 4.482 ( -0.460 -1.055 5.905) 6.016 4.686 ( 5.249 -9.767 -0.676) 11.109 4.912 ( 0.134 5.483 -0.031) 5.485 5.130 ( -0.053 -3.997 -2.923) 4.952 5.282 ( 0.741 3.595 -3.672) 5.193 5.377 ( -4.741 5.244 -1.857) 7.309 5.407 ( -3.217 -1.423 3.864) 5.226 5.543 ( -4.163 -2.808 -5.130) 7.179 5.754 ( 0.318 6.295 0.407) 6.317 6.071 ( 1.943 13.614 -0.153) 13.753 6.168 ( -0.074 -5.023 0.402) 5.039 6.464 ( 7.601 2.273 10.075) 12.823 6.702 ( 2.462 -5.141 6.958) 8.994 6.868 ( -3.195 -4.804 -1.087) 5.871 6.951 ( 1.107 -0.673 -1.913) 2.310 7.039 ( 1.030 -4.961 4.879) 7.033 7.373 ( -6.293 1.112 -7.967) 10.213 7.506 ( -3.528 -5.002 -4.847) 7.808 8.208 ( 0.143 0.202 0.181) 0.306 8.230 ( 0.146 -0.619 -0.045) 0.637 ======================= Grid point 44 (22/66) ======================= q-point: ( 0.29 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 7.715 4.314 5.366) 10.340 0.659 ( 5.629 3.575 2.230) 7.032 0.752 ( 3.643 -1.501 0.866) 4.035 0.901 ( 2.942 -5.358 3.393) 6.992 0.956 ( 7.885 0.754 2.697) 8.368 1.026 ( 2.903 -1.262 1.855) 3.669 1.049 ( -0.932 1.930 0.392) 2.179 1.176 ( 0.832 0.659 -3.922) 4.063 1.189 ( -1.196 0.677 1.181) 1.812 1.215 ( 2.107 -0.454 -0.023) 2.155 1.262 ( -0.124 -0.064 -1.265) 1.273 1.312 ( -2.930 2.056 -1.839) 4.024 1.332 ( -0.595 2.338 1.561) 2.874 1.404 ( -1.188 1.643 -2.184) 2.980 1.412 ( -1.340 -0.002 -2.019) 2.424 1.415 ( 1.348 1.681 -2.003) 2.942 1.544 ( 1.563 2.700 -2.731) 4.146 1.584 ( -1.146 -1.411 -0.024) 1.818 1.620 ( 1.140 -0.029 0.005) 1.141 1.698 ( -3.862 1.880 0.527) 4.327 1.738 ( -2.377 -2.853 0.047) 3.714 1.809 ( -1.962 -0.177 0.125) 1.974 1.840 ( 0.543 -1.542 -0.153) 1.642 1.855 ( -0.565 -0.371 2.245) 2.345 1.948 ( 1.304 -0.231 -1.401) 1.928 2.079 ( -0.050 -2.859 1.159) 3.086 2.131 ( 1.851 -2.011 -0.389) 2.761 2.158 ( -1.898 -0.075 -0.053) 1.900 2.182 ( 0.023 0.483 0.494) 0.692 2.205 ( 2.098 -0.430 -0.689) 2.249 2.299 ( -1.308 1.386 -1.477) 2.411 2.334 ( -0.013 3.402 -0.956) 3.534 2.393 ( -0.690 -1.033 1.562) 1.996 2.465 ( -0.366 -0.433 -0.374) 0.679 3.423 ( -0.870 1.115 0.939) 1.698 3.473 ( 0.284 -0.471 -0.016) 0.551 3.645 ( -0.451 16.937 -0.892) 16.967 4.085 ( 2.015 -0.456 -1.072) 2.328 4.161 ( 2.322 3.924 -4.035) 6.088 4.328 ( 1.090 -0.476 -0.708) 1.384 4.485 ( 0.006 -1.006 4.077) 4.199 4.746 ( -0.047 -9.194 -4.478) 10.227 4.917 ( -0.234 3.947 0.245) 3.961 5.124 ( -0.221 -4.401 -2.024) 4.849 5.295 ( 0.518 2.954 -2.673) 4.017 5.305 ( -1.951 1.992 0.352) 2.810 5.364 ( -1.429 -0.821 4.389) 4.688 5.498 ( 0.403 -5.482 -7.055) 8.944 5.787 ( 2.838 7.542 0.019) 8.058 6.095 ( 0.332 8.854 0.084) 8.861 6.160 ( -0.739 -1.219 -1.279) 1.915 6.553 ( -0.761 3.283 -0.694) 3.441 6.613 ( -6.004 -1.425 -2.866) 6.804 6.912 ( -0.574 -6.997 -0.431) 7.033 6.978 ( 5.726 -0.366 9.409) 11.021 7.074 ( 1.421 -7.011 5.579) 9.072 7.262 ( -3.604 1.915 -2.921) 5.019 7.395 ( -5.827 -3.288 0.534) 6.712 8.212 ( 0.173 0.132 0.334) 0.399 8.231 ( 0.003 -0.565 -0.064) 0.569 ======================= Grid point 45 (23/66) ======================= q-point: ( 0.43 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 2.344 3.147 1.983) 4.396 0.733 ( 3.478 2.791 3.472) 5.651 0.844 ( 3.332 -1.239 -0.254) 3.564 0.945 ( -0.193 -1.275 1.735) 2.162 1.015 ( -0.852 -0.476 1.602) 1.876 1.047 ( 0.021 0.447 1.105) 1.192 1.086 ( 2.516 1.381 1.723) 3.348 1.151 ( -1.185 2.236 -1.654) 3.023 1.179 ( -1.420 -0.524 -2.524) 2.944 1.221 ( -1.425 1.032 -0.892) 1.972 1.243 ( 0.128 -2.101 -0.265) 2.121 1.294 ( 1.788 -1.041 0.688) 2.181 1.339 ( -1.042 0.950 -0.846) 1.644 1.376 ( -0.347 -3.367 1.271) 3.616 1.416 ( 1.680 3.983 -0.884) 4.413 1.461 ( 2.684 1.401 -2.842) 4.153 1.547 ( -1.100 2.408 -1.383) 2.987 1.580 ( 0.145 0.205 -1.501) 1.522 1.623 ( 0.101 0.767 -0.290) 0.826 1.656 ( -1.024 1.133 -1.494) 2.136 1.692 ( -1.134 -2.298 0.063) 2.563 1.770 ( -1.405 1.711 0.675) 2.315 1.843 ( 0.026 -3.545 -2.075) 4.108 1.870 ( 1.362 1.820 3.071) 3.821 1.994 ( 2.583 -1.446 -3.079) 4.271 2.071 ( -0.654 0.087 0.714) 0.972 2.119 ( -1.969 0.578 0.052) 2.052 2.140 ( -1.204 1.685 -0.899) 2.258 2.165 ( 0.983 -1.077 0.635) 1.590 2.266 ( -1.222 1.226 -1.556) 2.328 2.301 ( 2.805 -1.163 0.306) 3.053 2.322 ( 0.643 1.126 -0.251) 1.321 2.406 ( 1.316 -2.790 1.088) 3.271 2.440 ( -1.703 -1.249 0.889) 2.291 3.403 ( -0.928 1.559 0.489) 1.879 3.479 ( 0.250 -0.832 0.525) 1.015 3.639 ( -0.173 17.612 -0.440) 17.618 4.131 ( 2.069 0.331 -1.647) 2.665 4.224 ( 3.548 2.188 -3.973) 5.759 4.351 ( 1.154 -0.743 -1.015) 1.707 4.478 ( -1.640 0.435 1.087) 2.015 4.711 ( -0.737 -5.478 -0.943) 5.607 4.906 ( -0.274 3.816 -0.646) 3.880 5.124 ( 0.410 -4.426 -0.708) 4.501 5.286 ( -0.357 0.906 0.266) 1.009 5.298 ( 0.298 3.351 -0.492) 3.400 5.364 ( 1.157 -1.152 3.647) 3.995 5.542 ( 3.870 -7.594 -6.491) 10.714 5.855 ( 3.466 8.332 -0.291) 9.029 6.078 ( -2.205 0.496 0.126) 2.264 6.133 ( -1.925 3.349 -4.599) 6.006 6.423 ( -8.850 0.570 -12.304) 15.167 6.488 ( -7.492 2.198 -12.309) 14.576 6.914 ( 1.095 -8.182 3.301) 8.891 7.035 ( -1.891 -0.013 5.712) 6.017 7.076 ( -2.317 -4.142 4.524) 6.557 7.287 ( 6.150 0.274 9.318) 11.168 7.344 ( 1.629 -2.594 8.173) 8.728 8.215 ( 0.076 0.053 0.498) 0.506 8.230 ( -0.115 -0.503 -0.304) 0.599 ======================= Grid point 46 (24/66) ======================= q-point: (-0.43 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -1.701 3.804 0.598) 4.210 0.746 ( -3.653 1.573 5.425) 6.727 0.838 ( -4.478 0.177 -0.577) 4.519 0.903 ( -2.682 1.180 0.415) 2.959 0.993 ( -2.646 2.534 0.399) 3.685 1.021 ( -0.430 -1.729 2.556) 3.116 1.101 ( -2.458 -0.152 -2.247) 3.334 1.125 ( 0.249 2.450 -3.119) 3.974 1.159 ( 0.305 -1.871 1.034) 2.160 1.223 ( -0.887 -2.440 -0.553) 2.654 1.244 ( 1.113 1.926 -0.052) 2.225 1.328 ( 0.024 -1.319 -1.559) 2.042 1.343 ( 1.918 -1.203 1.752) 2.863 1.386 ( 1.321 -3.214 1.036) 3.626 1.437 ( 0.361 2.303 0.021) 2.332 1.500 ( -0.673 0.354 -2.308) 2.430 1.521 ( 0.552 3.436 -0.186) 3.485 1.576 ( 0.797 2.715 -2.742) 3.941 1.628 ( -0.420 -0.033 -1.136) 1.212 1.647 ( 0.958 1.309 -1.426) 2.160 1.697 ( 0.778 -1.501 1.517) 2.271 1.763 ( 0.664 1.916 0.246) 2.043 1.847 ( 0.423 -3.736 -1.577) 4.077 1.895 ( 0.568 0.621 3.339) 3.444 1.994 ( -1.243 0.797 -2.260) 2.700 2.057 ( -1.501 0.916 -1.810) 2.523 2.108 ( 0.684 0.599 -0.630) 1.106 2.142 ( 1.108 -1.298 0.869) 1.915 2.188 ( 1.787 0.575 0.159) 1.884 2.241 ( -1.056 0.006 -0.988) 1.446 2.306 ( -0.613 0.372 0.417) 0.829 2.332 ( -1.502 -2.981 0.150) 3.341 2.418 ( 1.149 -0.279 -0.315) 1.223 2.464 ( 2.555 -1.422 2.404) 3.785 3.392 ( -0.050 1.860 0.149) 1.867 3.482 ( 0.062 -1.065 0.677) 1.264 3.638 ( 0.083 17.426 -0.455) 17.432 4.152 ( -0.015 -0.091 -0.790) 0.795 4.276 ( 1.637 -0.397 -3.021) 3.458 4.361 ( -1.396 -1.878 -3.952) 4.593 4.417 ( -1.752 4.627 4.133) 6.447 4.772 ( 5.087 -5.414 0.059) 7.429 4.909 ( 0.530 3.963 -0.634) 4.048 5.138 ( 0.793 -4.606 0.211) 4.679 5.280 ( -0.459 1.907 0.413) 2.005 5.336 ( 4.342 2.966 1.411) 5.444 5.412 ( 3.519 -0.832 4.493) 5.767 5.625 ( 4.451 -7.553 -4.226) 9.732 5.899 ( -0.290 6.830 1.093) 6.923 6.007 ( -4.650 -1.546 -7.488) 8.948 6.064 ( -3.817 4.419 -8.684) 10.464 6.233 ( -8.277 0.834 -14.309) 16.552 6.339 ( -5.227 3.714 -7.720) 10.036 6.912 ( -2.841 -4.003 2.717) 5.610 6.966 ( -3.996 -0.411 2.755) 4.871 7.038 ( -0.078 -7.941 4.879) 9.321 7.429 ( 6.271 -0.611 9.776) 11.630 7.453 ( 6.906 -1.185 8.730) 11.194 8.215 ( -0.136 -0.001 0.612) 0.627 8.227 ( -0.145 -0.462 -0.480) 0.682 ======================= Grid point 47 (25/66) ======================= q-point: (-0.29 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( -8.015 4.132 3.000) 9.503 0.636 ( -7.707 6.086 4.394) 10.759 0.739 ( -2.386 -0.588 0.119) 2.460 0.837 ( -4.664 -1.341 0.892) 4.935 0.897 ( -7.565 3.795 3.430) 9.133 1.001 ( -1.434 -1.197 0.836) 2.047 1.069 ( 0.255 0.045 -3.209) 3.219 1.118 ( -1.264 -0.181 -0.119) 1.283 1.177 ( 1.149 -2.591 -1.566) 3.238 1.218 ( 1.252 -0.107 -1.555) 1.999 1.266 ( 0.307 1.172 0.113) 1.217 1.321 ( -0.146 -1.063 -0.186) 1.089 1.352 ( -0.268 -1.113 -0.191) 1.161 1.400 ( -0.393 -1.556 -0.594) 1.711 1.447 ( 0.286 -0.070 -0.533) 0.609 1.467 ( -0.597 2.194 -0.514) 2.331 1.564 ( 1.520 3.645 -1.193) 4.125 1.605 ( -1.110 0.920 -0.499) 1.526 1.623 ( 3.460 -0.502 -0.854) 3.600 1.666 ( 0.508 2.096 -1.022) 2.387 1.731 ( 2.623 -0.365 1.959) 3.294 1.785 ( 1.411 0.268 -0.485) 1.516 1.856 ( 0.429 -3.633 -1.090) 3.817 1.884 ( -1.604 1.010 4.637) 5.009 1.992 ( 0.368 0.391 -1.011) 1.144 2.033 ( -0.273 -2.029 -1.492) 2.533 2.118 ( 0.663 0.520 -0.310) 0.898 2.155 ( 0.845 -0.043 0.209) 0.872 2.182 ( -3.568 -2.103 -0.168) 4.145 2.247 ( 1.690 -1.635 1.439) 2.757 2.290 ( -0.153 1.303 -1.467) 1.968 2.334 ( 1.509 -1.460 -0.166) 2.106 2.441 ( 0.781 1.455 0.288) 1.677 2.496 ( 0.218 0.347 1.587) 1.639 3.400 ( 0.715 1.742 0.114) 1.886 3.480 ( -0.312 -0.941 0.427) 1.079 3.640 ( 0.237 16.346 -0.963) 16.376 4.134 ( -1.417 -1.562 0.732) 2.232 4.269 ( -3.474 0.875 -0.986) 3.716 4.308 ( -0.236 -1.102 -4.815) 4.945 4.452 ( 3.028 2.601 6.921) 7.990 4.830 ( -0.245 -7.637 -1.145) 7.726 4.923 ( 0.518 3.959 -0.602) 4.038 5.142 ( -0.539 -5.316 -0.579) 5.374 5.272 ( -0.238 4.194 1.140) 4.352 5.454 ( 4.864 -2.181 7.631) 9.309 5.547 ( 10.665 3.331 4.002) 11.869 5.713 ( 4.288 -3.770 -1.444) 5.889 5.837 ( -4.187 0.472 -1.731) 4.555 5.857 ( -7.912 -0.457 -14.443) 16.475 6.015 ( -2.751 8.029 -7.114) 11.075 6.122 ( -0.360 4.991 -7.846) 9.306 6.269 ( -2.053 2.892 -1.416) 3.819 6.823 ( -4.747 1.789 0.976) 5.166 6.907 ( -1.621 -2.847 -0.696) 3.349 7.071 ( 2.276 -12.322 4.623) 13.356 7.540 ( 3.571 0.022 5.535) 6.587 7.579 ( 4.614 -1.031 3.743) 6.031 8.212 ( -0.086 -0.071 0.530) 0.541 8.224 ( -0.210 -0.495 -0.337) 0.634 ======================= Grid point 48 (26/66) ======================= q-point: (-0.14 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -7.319 6.199 5.360) 10.987 0.471 ( -7.637 8.268 5.221) 12.407 0.673 ( -7.614 8.049 6.363) 12.777 0.745 ( 1.076 -1.846 2.471) 3.267 0.805 ( -1.939 -2.526 1.741) 3.629 0.961 ( -2.517 -2.187 0.724) 3.412 1.069 ( -0.213 0.614 -4.398) 4.446 1.101 ( -0.458 -2.555 0.424) 2.630 1.197 ( 1.002 -3.599 -2.359) 4.418 1.219 ( -1.605 -0.192 -1.252) 2.045 1.288 ( 2.331 1.788 -0.994) 3.101 1.319 ( 0.163 -1.818 0.516) 1.897 1.361 ( 0.645 -1.496 -0.815) 1.821 1.391 ( -0.306 -0.691 -1.121) 1.352 1.442 ( 0.109 1.780 -0.594) 1.879 1.469 ( 0.322 -0.313 -1.566) 1.629 1.573 ( -0.466 2.287 0.413) 2.370 1.587 ( -0.524 3.650 -3.010) 4.760 1.643 ( -1.206 2.452 0.045) 2.733 1.705 ( 2.401 -1.654 1.441) 3.252 1.785 ( 2.093 0.631 -0.449) 2.232 1.822 ( 2.261 -1.400 0.737) 2.760 1.846 ( -0.936 0.820 4.224) 4.404 1.883 ( 1.412 -3.081 -0.180) 3.394 1.982 ( -0.800 0.313 0.804) 1.176 2.034 ( -0.728 -1.577 -1.524) 2.311 2.108 ( -2.373 -0.101 0.316) 2.396 2.129 ( 0.438 -0.404 1.081) 1.234 2.208 ( 3.299 1.516 -0.978) 3.760 2.261 ( 0.189 -1.999 1.911) 2.772 2.283 ( -0.777 1.443 -1.593) 2.286 2.377 ( 2.236 -2.577 -1.153) 3.602 2.435 ( -1.754 1.998 1.511) 3.059 2.484 ( -0.986 0.536 0.067) 1.124 3.415 ( 0.522 1.353 0.361) 1.494 3.472 ( -0.414 -0.611 0.113) 0.747 3.650 ( 0.943 14.670 -2.257) 14.873 4.109 ( -0.873 -2.502 1.144) 2.887 4.189 ( -3.721 1.931 -0.682) 4.247 4.311 ( 0.050 -2.460 -4.257) 4.917 4.522 ( 3.184 -0.409 7.833) 8.466 4.744 ( -8.502 -9.490 2.074) 12.909 4.923 ( -0.193 4.917 -1.213) 5.068 5.128 ( -0.357 -4.763 -2.109) 5.222 5.271 ( 0.067 5.772 -0.193) 5.775 5.512 ( -0.063 -3.082 7.430) 8.044 5.664 ( -7.274 2.803 -12.941) 15.107 5.723 ( -3.088 -0.891 -6.078) 6.875 5.770 ( 4.043 3.396 3.341) 6.248 5.929 ( 14.599 -0.283 6.092) 15.822 5.969 ( 1.100 7.938 1.396) 8.135 6.170 ( 4.273 3.696 -2.873) 6.339 6.255 ( 1.941 5.677 0.511) 6.022 6.767 ( 0.197 5.057 -2.523) 5.655 6.905 ( 1.383 -5.122 -3.419) 6.311 7.121 ( 1.956 -14.147 4.878) 15.092 7.571 ( -0.557 0.519 0.371) 0.847 7.615 ( -1.833 -1.143 -2.361) 3.200 8.212 ( -0.137 -0.233 0.744) 0.792 8.219 ( -0.016 -0.428 -0.599) 0.737 ======================= Grid point 49 (27/66) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -0.303 -1.554 2.358) 2.841 0.538 ( -0.303 1.554 2.358) 2.841 0.648 ( -0.050 -2.414 4.939) 5.497 0.648 ( -0.050 2.414 4.939) 5.497 0.832 ( 0.162 -5.660 1.799) 5.941 0.832 ( 0.162 5.660 1.799) 5.941 1.118 ( 0.487 -2.387 -2.858) 3.755 1.118 ( 0.487 2.387 -2.858) 3.755 1.160 ( 0.909 -2.778 1.388) 3.235 1.160 ( 0.909 2.778 1.388) 3.235 1.291 ( -1.044 -2.671 1.717) 3.343 1.291 ( -1.044 2.671 1.717) 3.343 1.390 ( 2.387 -0.992 -3.580) 4.416 1.390 ( 2.387 0.992 -3.580) 4.416 1.462 ( -0.424 -0.296 -0.595) 0.788 1.462 ( -0.424 0.296 -0.595) 0.788 1.611 ( -0.811 -1.422 -0.820) 1.831 1.611 ( -0.811 1.422 -0.820) 1.831 1.678 ( -0.764 -4.013 -1.691) 4.421 1.678 ( -0.764 4.013 -1.691) 4.421 1.806 ( -0.154 -1.894 1.419) 2.372 1.806 ( -0.154 1.894 1.419) 2.372 1.864 ( 0.751 -0.824 1.025) 1.514 1.864 ( 0.751 0.824 1.025) 1.514 2.009 ( -0.642 -0.568 0.226) 0.887 2.009 ( -0.642 0.568 0.226) 0.887 2.100 ( -0.431 -0.878 1.145) 1.506 2.100 ( -0.431 0.878 1.145) 1.506 2.269 ( 0.062 -0.637 -0.518) 0.823 2.269 ( 0.062 0.637 -0.518) 0.823 2.324 ( 0.777 -3.380 -0.455) 3.498 2.324 ( 0.777 3.380 -0.455) 3.498 2.437 ( -1.355 -1.609 0.097) 2.106 2.437 ( -1.355 1.609 0.097) 2.106 3.449 ( 0.116 -1.179 0.369) 1.240 3.449 ( 0.116 1.179 0.369) 1.240 3.951 ( 0.278 -10.442 -0.652) 10.466 3.951 ( 0.278 10.442 -0.652) 10.466 4.212 ( -0.589 -2.772 -4.006) 4.907 4.212 ( -0.589 2.772 -4.006) 4.907 4.529 ( -1.788 -1.293 7.017) 7.356 4.529 ( -1.788 1.293 7.017) 7.356 5.037 ( 0.216 -4.603 -3.083) 5.545 5.037 ( 0.216 4.603 -3.083) 5.545 5.388 ( -1.861 -4.587 0.184) 4.954 5.388 ( -1.861 4.587 0.184) 4.954 5.603 ( -5.507 -2.445 -4.071) 7.272 5.603 ( -5.507 2.445 -4.071) 7.272 5.937 ( 0.052 -8.947 1.754) 9.117 5.937 ( 0.052 8.947 1.754) 9.117 6.252 ( 10.836 -4.604 8.738) 14.662 6.252 ( 10.836 4.604 8.738) 14.662 6.637 ( 0.626 -14.192 -1.311) 14.266 6.637 ( 0.626 14.192 -1.311) 14.266 6.957 ( 3.235 -4.581 -1.525) 5.812 6.957 ( 3.235 4.581 -1.525) 5.812 7.519 ( -4.836 -0.639 -5.334) 7.228 7.519 ( -4.836 0.639 -5.334) 7.228 8.213 ( 0.168 -0.420 -0.068) 0.457 8.213 ( 0.168 0.420 -0.068) 0.457 ======================= Grid point 51 (28/66) ======================= q-point: ( 0.14 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 4.367 -3.959 3.264) 6.738 0.585 ( 4.367 3.959 3.264) 6.738 0.666 ( 2.314 -5.204 3.166) 6.516 0.666 ( 2.314 5.204 3.166) 6.516 0.894 ( 4.766 -4.116 1.316) 6.434 0.894 ( 4.766 4.116 1.316) 6.434 1.131 ( 0.734 -3.472 -0.140) 3.551 1.131 ( 0.734 3.472 -0.140) 3.551 1.176 ( 0.888 -1.569 -1.619) 2.423 1.176 ( 0.888 1.569 -1.619) 2.423 1.294 ( 0.935 -3.856 2.650) 4.771 1.294 ( 0.935 3.856 2.650) 4.771 1.412 ( -0.964 -1.070 -2.745) 3.099 1.412 ( -0.964 1.070 -2.745) 3.099 1.447 ( -0.179 -0.377 -0.524) 0.670 1.447 ( -0.179 0.377 -0.524) 0.670 1.598 ( -0.207 -2.136 -1.607) 2.681 1.598 ( -0.207 2.136 -1.607) 2.681 1.663 ( -0.802 -5.805 -1.760) 6.119 1.663 ( -0.802 5.805 -1.760) 6.119 1.796 ( -1.545 -1.101 0.568) 1.980 1.796 ( -1.545 1.101 0.568) 1.980 1.844 ( -1.583 -0.216 2.178) 2.701 1.844 ( -1.583 0.216 2.178) 2.701 1.995 ( -0.506 -2.447 -0.119) 2.502 1.995 ( -0.506 2.447 -0.119) 2.502 2.104 ( 0.830 -0.961 0.861) 1.534 2.104 ( 0.830 0.961 0.861) 1.534 2.231 ( -2.506 -0.621 -0.298) 2.599 2.231 ( -2.506 0.621 -0.298) 2.599 2.344 ( 0.400 -0.663 -0.852) 1.151 2.344 ( 0.400 0.663 -0.852) 1.151 2.433 ( 0.482 -1.477 -0.058) 1.555 2.433 ( 0.482 1.477 -0.058) 1.555 3.453 ( 0.130 -1.016 0.365) 1.087 3.453 ( 0.130 1.016 0.365) 1.087 3.969 ( 1.304 -9.677 -0.399) 9.773 3.969 ( 1.304 9.677 -0.399) 9.773 4.228 ( 2.328 -3.871 -5.275) 6.945 4.228 ( 2.328 3.871 -5.275) 6.945 4.510 ( -0.424 -4.469 5.649) 7.216 4.510 ( -0.424 4.469 5.649) 7.216 5.032 ( -0.497 -4.869 -2.680) 5.580 5.032 ( -0.497 4.869 -2.680) 5.580 5.356 ( -1.094 -2.854 -0.147) 3.060 5.356 ( -1.094 2.854 -0.147) 3.060 5.477 ( -6.109 -3.431 -3.250) 7.723 5.477 ( -6.109 3.431 -3.250) 7.723 5.943 ( 0.834 -9.793 1.328) 9.918 5.943 ( 0.834 9.793 1.328) 9.918 6.447 ( 6.354 -10.110 6.625) 13.656 6.447 ( 6.354 10.110 6.625) 13.656 6.647 ( 0.891 -4.340 1.282) 4.613 6.647 ( 0.891 4.340 1.282) 4.613 6.978 ( -0.814 -1.748 1.209) 2.276 6.978 ( -0.814 1.748 1.209) 2.276 7.416 ( -4.715 -2.862 -6.710) 8.685 7.416 ( -4.715 2.862 -6.710) 8.685 8.217 ( 0.127 -0.525 0.032) 0.541 8.217 ( 0.127 0.525 0.032) 0.541 ======================= Grid point 53 (29/66) ======================= q-point: ( 0.29 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 4.794 -3.473 2.582) 6.458 0.687 ( 4.794 3.473 2.582) 6.458 0.754 ( 5.635 -5.386 1.988) 8.045 0.754 ( 5.635 5.386 1.988) 8.045 0.990 ( 4.274 -2.033 1.411) 4.938 0.990 ( 4.274 2.033 1.411) 4.938 1.137 ( -0.095 -3.753 1.808) 4.167 1.137 ( -0.095 3.753 1.808) 4.167 1.197 ( 0.712 -1.026 -3.572) 3.784 1.197 ( 0.712 1.026 -3.572) 3.784 1.309 ( -0.128 -2.833 0.748) 2.932 1.309 ( -0.128 2.833 0.748) 2.932 1.361 ( -3.012 -1.186 -0.309) 3.251 1.361 ( -3.012 1.186 -0.309) 3.251 1.453 ( 0.655 -0.714 -1.632) 1.898 1.453 ( 0.655 0.714 -1.632) 1.898 1.608 ( 1.191 -1.739 -1.727) 2.725 1.608 ( 1.191 1.739 -1.727) 2.725 1.632 ( -1.993 -5.173 -1.095) 5.650 1.632 ( -1.993 5.173 -1.095) 5.650 1.749 ( -1.953 -2.881 -0.906) 3.596 1.749 ( -1.953 2.881 -0.906) 3.596 1.839 ( 0.289 -1.528 1.666) 2.279 1.839 ( 0.289 1.528 1.666) 2.279 1.994 ( 0.592 -3.641 0.642) 3.744 1.994 ( 0.592 3.641 0.642) 3.744 2.132 ( 1.486 -1.291 0.881) 2.157 2.132 ( 1.486 1.291 0.881) 2.157 2.198 ( -0.210 -0.609 -0.782) 1.013 2.198 ( -0.210 0.609 -0.782) 1.013 2.335 ( -1.010 -1.754 -1.014) 2.263 2.335 ( -1.010 1.754 -1.014) 2.263 2.431 ( -1.095 -2.590 0.230) 2.821 2.431 ( -1.095 2.590 0.230) 2.821 3.452 ( -0.328 -1.263 0.483) 1.391 3.452 ( -0.328 1.263 0.483) 1.391 3.998 ( 1.513 -9.773 -0.763) 9.919 3.998 ( 1.513 9.773 -0.763) 9.919 4.275 ( 2.166 -5.286 -5.122) 7.672 4.275 ( 2.166 5.286 -5.122) 7.672 4.520 ( 1.033 -6.536 3.120) 7.316 4.520 ( 1.033 6.536 3.120) 7.316 5.018 ( -0.607 -4.791 -1.855) 5.173 5.018 ( -0.607 4.791 -1.855) 5.173 5.337 ( -1.232 -1.495 2.914) 3.499 5.337 ( -1.232 1.495 2.914) 3.499 5.386 ( -1.918 -4.342 -5.573) 7.321 5.386 ( -1.918 4.342 -5.573) 7.321 5.968 ( 1.353 -8.184 0.985) 8.353 5.968 ( 1.353 8.184 0.985) 8.353 6.484 ( -2.250 -14.104 -1.171) 14.330 6.484 ( -2.250 14.104 -1.171) 14.330 6.660 ( -0.924 -8.282 -2.347) 8.657 6.660 ( -0.924 8.282 -2.347) 8.657 6.989 ( 2.613 -1.588 7.016) 7.653 6.989 ( 2.613 1.588 7.016) 7.653 7.320 ( -4.094 -3.170 -0.775) 5.235 7.320 ( -4.094 3.170 -0.775) 5.235 8.219 ( 0.075 -0.479 0.110) 0.498 8.219 ( 0.075 0.479 0.110) 0.498 ======================= Grid point 55 (30/66) ======================= q-point: ( 0.43 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 1.784 -1.698 1.583) 2.928 0.759 ( 1.784 1.698 1.583) 2.928 0.859 ( 3.868 -3.760 1.410) 5.576 0.859 ( 3.868 3.760 1.410) 5.576 1.047 ( 0.082 -1.421 2.680) 3.035 1.047 ( 0.082 1.421 2.680) 3.035 1.144 ( 0.753 -2.643 0.228) 2.757 1.144 ( 0.753 2.643 0.228) 2.757 1.189 ( -0.321 -0.910 -2.934) 3.089 1.189 ( -0.321 0.910 -2.934) 3.089 1.270 ( -2.954 -2.710 -0.603) 4.054 1.270 ( -2.954 2.710 -0.603) 4.054 1.325 ( -0.429 -3.254 0.587) 3.334 1.325 ( -0.429 3.254 0.587) 3.334 1.479 ( 1.726 -1.717 -1.708) 2.973 1.479 ( 1.726 1.717 -1.708) 2.973 1.599 ( -0.951 -3.119 -1.452) 3.569 1.599 ( -0.951 3.119 -1.452) 3.569 1.631 ( 0.836 -2.240 -1.226) 2.687 1.631 ( 0.836 2.240 -1.226) 2.687 1.724 ( -0.572 -4.834 -1.763) 5.177 1.724 ( -0.572 4.834 -1.763) 5.177 1.846 ( 0.285 -3.194 1.439) 3.515 1.846 ( 0.285 3.194 1.439) 3.515 2.021 ( 1.744 -3.058 0.216) 3.528 2.021 ( 1.744 3.058 0.216) 3.528 2.139 ( -0.747 -0.997 0.738) 1.448 2.139 ( -0.747 0.997 0.738) 1.448 2.225 ( 1.741 -4.199 -0.852) 4.625 2.225 ( 1.741 4.199 -0.852) 4.625 2.314 ( -1.022 -2.836 -0.991) 3.173 2.314 ( -1.022 2.836 -0.991) 3.173 2.399 ( -0.975 -2.211 1.068) 2.642 2.399 ( -0.975 2.211 1.068) 2.642 3.444 ( -0.344 -1.901 0.606) 2.025 3.444 ( -0.344 1.901 0.606) 2.025 4.022 ( 0.727 -11.789 -0.745) 11.834 4.022 ( 0.727 11.789 -0.745) 11.834 4.303 ( 0.904 -3.756 -4.368) 5.831 4.303 ( 0.904 3.756 -4.368) 5.831 4.550 ( 1.722 -6.756 1.476) 7.127 4.550 ( 1.722 6.756 1.476) 7.127 5.011 ( 0.127 -5.305 -1.018) 5.403 5.011 ( 0.127 5.305 -1.018) 5.403 5.322 ( -0.066 -2.222 1.347) 2.600 5.322 ( -0.066 2.222 1.347) 2.600 5.385 ( 1.780 -4.954 -2.460) 5.810 5.385 ( 1.780 4.954 -2.460) 5.810 5.990 ( 0.435 -4.660 0.013) 4.680 5.990 ( 0.435 4.660 0.013) 4.680 6.375 ( -7.671 -7.559 -10.424) 14.988 6.375 ( -7.671 7.559 -10.424) 14.988 6.621 ( -1.717 -12.742 -3.918) 13.441 6.621 ( -1.717 12.742 -3.918) 13.441 7.032 ( -0.942 -0.209 6.202) 6.277 7.032 ( -0.942 0.209 6.202) 6.277 7.304 ( 3.441 -1.206 8.899) 9.617 7.304 ( 3.441 1.206 8.899) 9.617 8.219 ( -0.021 -0.369 0.088) 0.380 8.219 ( -0.021 0.369 0.088) 0.380 ======================= Grid point 57 (31/66) ======================= q-point: (-0.43 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -2.350 -1.187 1.434) 2.998 0.754 ( -2.350 1.187 1.434) 2.998 0.877 ( -2.904 -2.959 2.131) 4.662 0.877 ( -2.904 2.959 2.131) 4.662 1.015 ( -1.943 -1.072 2.439) 3.297 1.015 ( -1.943 1.072 2.439) 3.297 1.124 ( -2.029 -1.750 -2.286) 3.522 1.124 ( -2.029 1.750 -2.286) 3.522 1.196 ( 0.554 -1.491 -2.427) 2.902 1.196 ( 0.554 1.491 -2.427) 2.902 1.253 ( 0.688 -3.946 -0.888) 4.103 1.253 ( 0.688 3.946 -0.888) 4.103 1.340 ( 1.749 -0.306 2.025) 2.693 1.340 ( 1.749 0.306 2.025) 2.693 1.495 ( -0.339 -1.819 -1.564) 2.422 1.495 ( -0.339 1.819 -1.564) 2.422 1.592 ( 0.523 -1.673 -1.791) 2.506 1.592 ( 0.523 1.673 -1.791) 2.506 1.641 ( 0.366 -1.467 -0.490) 1.589 1.641 ( 0.366 1.467 -0.490) 1.589 1.724 ( 0.700 -4.712 -1.565) 5.014 1.724 ( 0.700 4.712 -1.565) 5.014 1.852 ( 0.296 -3.700 1.607) 4.045 1.852 ( 0.296 3.700 1.607) 4.045 2.038 ( -0.632 -2.323 -0.496) 2.458 2.038 ( -0.632 2.323 -0.496) 2.458 2.122 ( -0.470 -1.007 0.949) 1.461 2.122 ( -0.470 1.007 0.949) 1.461 2.236 ( -1.094 -3.444 -0.631) 3.668 2.236 ( -1.094 3.444 -0.631) 3.668 2.282 ( -0.442 -1.968 -0.990) 2.247 2.282 ( -0.442 1.968 -0.990) 2.247 2.433 ( 3.182 -1.313 1.282) 3.673 2.433 ( 3.182 1.313 1.282) 3.673 3.441 ( 0.049 -2.246 0.518) 2.305 3.441 ( 0.049 2.246 0.518) 2.305 4.022 ( -0.636 -12.620 -0.592) 12.650 4.022 ( -0.636 12.620 -0.592) 12.650 4.306 ( -0.310 -2.595 -3.748) 4.569 4.306 ( -0.310 2.595 -3.748) 4.569 4.586 ( 1.459 -9.821 2.093) 10.147 4.586 ( 1.459 9.821 2.093) 10.147 5.018 ( 0.461 -5.547 -0.838) 5.629 5.018 ( 0.461 5.547 -0.838) 5.629 5.335 ( 1.305 -2.627 2.964) 4.170 5.335 ( 1.305 2.627 2.964) 4.170 5.460 ( 5.969 -5.498 -0.678) 8.144 5.460 ( 5.969 5.498 -0.678) 8.144 5.966 ( -3.317 -1.793 -3.848) 5.388 5.966 ( -3.317 1.793 -3.848) 5.388 6.208 ( -6.622 -3.568 -12.871) 14.908 6.208 ( -6.622 3.568 -12.871) 14.908 6.597 ( -0.543 -18.178 -1.885) 18.283 6.597 ( -0.543 18.178 -1.885) 18.283 6.972 ( -4.045 -0.835 4.549) 6.144 6.972 ( -4.045 0.835 4.549) 6.144 7.430 ( 6.873 -0.665 9.527) 11.766 7.430 ( 6.873 0.665 9.527) 11.766 8.218 ( -0.151 -0.296 0.052) 0.336 8.218 ( -0.151 0.296 0.052) 0.336 ======================= Grid point 59 (32/66) ======================= q-point: (-0.29 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -4.732 -3.605 2.258) 6.363 0.678 ( -4.732 3.605 2.258) 6.363 0.772 ( -6.397 -4.907 3.439) 8.765 0.772 ( -6.397 4.907 3.439) 8.765 0.967 ( -3.376 -2.333 1.461) 4.356 0.967 ( -3.376 2.333 1.461) 4.356 1.104 ( 0.277 -2.836 -2.349) 3.692 1.104 ( 0.277 2.836 -2.349) 3.692 1.185 ( -1.752 -4.703 -1.654) 5.285 1.185 ( -1.752 4.703 -1.654) 5.285 1.284 ( 2.559 -2.800 -2.434) 4.508 1.284 ( 2.559 2.800 -2.434) 4.508 1.357 ( -0.726 -1.681 2.085) 2.775 1.357 ( -0.726 1.681 2.085) 2.775 1.474 ( -1.122 -1.611 -1.714) 2.606 1.474 ( -1.122 1.611 -1.714) 2.606 1.628 ( 2.701 -0.468 -0.989) 2.914 1.628 ( 2.701 0.468 -0.989) 2.914 1.643 ( 0.100 -2.872 -0.045) 2.874 1.643 ( 0.100 2.872 -0.045) 2.874 1.748 ( 1.648 -3.131 -0.666) 3.601 1.748 ( 1.648 3.131 -0.666) 3.601 1.857 ( -0.317 -3.469 1.760) 3.902 1.857 ( -0.317 3.469 1.760) 3.902 2.011 ( -1.032 -0.574 -0.114) 1.186 2.011 ( -1.032 0.574 -0.114) 1.186 2.121 ( -0.007 -1.041 1.035) 1.468 2.121 ( -0.007 1.041 1.035) 1.468 2.204 ( -0.731 -2.386 0.214) 2.505 2.204 ( -0.731 2.386 0.214) 2.505 2.306 ( 1.675 -0.463 -1.864) 2.549 2.306 ( 1.675 0.463 -1.864) 2.549 2.482 ( 1.130 -1.454 1.157) 2.174 2.482 ( 1.130 1.454 1.157) 2.174 3.445 ( 0.236 -1.998 0.309) 2.036 3.445 ( 0.236 1.998 0.309) 2.036 3.998 ( -1.602 -11.902 -0.704) 12.030 3.998 ( -1.602 11.902 -0.704) 12.030 4.286 ( -1.466 -0.850 -3.392) 3.792 4.286 ( -1.466 0.850 -3.392) 3.792 4.597 ( -0.738 -10.363 4.317) 11.251 4.597 ( -0.738 10.363 4.317) 11.251 5.024 ( 0.244 -4.830 -1.752) 5.144 5.024 ( 0.244 4.830 -1.752) 5.144 5.378 ( 2.299 -4.460 5.651) 7.557 5.378 ( 2.299 4.460 5.651) 7.557 5.625 ( 9.919 -3.690 1.863) 10.746 5.625 ( 9.919 3.690 1.863) 10.746 5.850 ( -6.387 -0.496 -10.461) 12.267 5.850 ( -6.387 0.496 -10.461) 12.267 6.120 ( -2.157 -2.687 -5.218) 6.253 6.120 ( -2.157 2.687 -5.218) 6.253 6.594 ( 0.451 -19.813 -2.107) 19.929 6.594 ( 0.451 19.813 -2.107) 19.929 6.904 ( -2.441 -3.110 2.513) 4.684 6.904 ( -2.441 3.110 2.513) 4.684 7.553 ( 4.180 -1.087 4.934) 6.558 7.553 ( 4.180 1.087 4.934) 6.558 8.214 ( -0.186 -0.274 0.043) 0.334 8.214 ( -0.186 0.274 0.043) 0.334 ======================= Grid point 61 (33/66) ======================= q-point: (-0.14 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -4.073 -5.422 2.091) 7.096 0.587 ( -4.073 5.422 2.091) 7.096 0.668 ( -3.243 -4.640 5.266) 7.732 0.668 ( -3.243 4.640 5.266) 7.732 0.886 ( -4.379 -5.418 1.345) 7.096 0.886 ( -4.379 5.418 1.345) 7.096 1.114 ( 0.469 -2.693 -4.309) 5.103 1.114 ( 0.469 2.693 -4.309) 5.103 1.151 ( -0.753 -4.998 1.895) 5.398 1.151 ( -0.753 4.998 1.895) 5.398 1.323 ( -1.252 -1.595 0.799) 2.179 1.323 ( -1.252 1.595 0.799) 2.179 1.341 ( 2.023 -2.823 -2.901) 4.525 1.341 ( 2.023 2.823 -2.901) 4.525 1.462 ( 0.065 -0.849 -0.919) 1.252 1.462 ( 0.065 0.849 -0.919) 1.252 1.627 ( -0.751 -1.482 -0.080) 1.664 1.627 ( -0.751 1.482 -0.080) 1.664 1.683 ( 1.076 -1.408 -1.788) 2.517 1.683 ( 1.076 1.408 -1.788) 2.517 1.791 ( 2.250 -1.368 0.785) 2.748 1.791 ( 2.250 1.368 0.785) 2.748 1.843 ( -0.344 -1.439 1.593) 2.174 1.843 ( -0.344 1.439 1.593) 2.174 2.010 ( 0.407 -1.404 0.291) 1.490 2.010 ( 0.407 1.404 0.291) 1.490 2.114 ( -0.767 -0.823 1.288) 1.710 2.114 ( -0.767 0.823 1.288) 1.710 2.226 ( 2.589 -0.759 0.300) 2.714 2.226 ( 2.589 0.759 0.300) 2.714 2.325 ( 0.200 -1.960 -1.986) 2.798 2.325 ( 0.200 1.960 -1.986) 2.798 2.475 ( -1.694 -1.247 0.964) 2.314 2.475 ( -1.694 1.247 0.964) 2.314 3.448 ( 0.047 -1.431 0.255) 1.454 3.448 ( 0.047 1.431 0.255) 1.454 3.964 ( -1.431 -11.052 -0.865) 11.178 3.964 ( -1.431 11.052 -0.865) 11.178 4.246 ( -2.077 -2.967 -3.406) 4.971 4.246 ( -2.077 2.967 -3.406) 4.971 4.567 ( -2.251 -5.075 6.554) 8.589 4.567 ( -2.251 5.075 6.554) 8.589 5.030 ( 0.511 -4.381 -2.727) 5.186 5.030 ( 0.511 4.381 -2.727) 5.186 5.411 ( 0.068 -5.867 4.181) 7.205 5.411 ( 0.068 5.867 4.181) 7.205 5.702 ( -4.201 -1.147 -8.087) 9.185 5.702 ( -4.201 1.147 -8.087) 9.185 5.865 ( 8.455 -4.484 4.167) 10.438 5.865 ( 8.455 4.484 4.167) 10.438 6.101 ( 1.600 -4.501 0.990) 4.879 6.101 ( 1.600 4.501 0.990) 4.879 6.614 ( 1.539 -18.675 -2.863) 18.955 6.614 ( 1.539 18.675 -2.863) 18.955 6.895 ( 1.696 -5.983 -0.409) 6.232 6.895 ( 1.696 5.983 -0.409) 6.232 7.588 ( -1.075 -1.060 -0.554) 1.609 7.588 ( -1.075 1.060 -0.554) 1.609 8.212 ( -0.020 -0.189 -0.002) 0.190 8.212 ( -0.020 0.189 -0.002) 0.190 ======================= Grid point 70 (34/66) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( -0.392 0.000 9.041) 9.050 0.487 ( 2.524 0.000 7.630) 8.037 0.776 ( 0.009 0.000 3.957) 3.957 0.818 ( 2.658 0.000 14.755) 14.993 0.853 ( 4.375 0.000 -1.650) 4.676 0.940 ( 1.374 0.000 -5.068) 5.250 1.089 ( -0.168 0.000 1.085) 1.098 1.094 ( -4.122 0.000 -5.986) 7.268 1.137 ( -0.599 0.000 3.502) 3.553 1.238 ( 1.092 0.000 -1.421) 1.792 1.285 ( -2.507 0.000 -1.787) 3.079 1.293 ( -1.528 0.000 -3.153) 3.503 1.324 ( -1.028 0.000 0.671) 1.228 1.385 ( -0.849 0.000 -4.571) 4.649 1.402 ( 0.712 0.000 -0.569) 0.911 1.402 ( 0.701 0.000 -0.440) 0.828 1.481 ( -0.047 0.000 -2.642) 2.643 1.529 ( 0.999 0.000 0.269) 1.035 1.618 ( -0.062 0.000 1.831) 1.832 1.821 ( 0.588 0.000 -0.093) 0.595 1.848 ( 1.604 0.000 -3.643) 3.980 1.876 ( -2.578 0.000 0.257) 2.591 1.889 ( 4.526 0.000 0.745) 4.587 1.912 ( -3.309 0.000 3.028) 4.486 1.978 ( -0.804 0.000 3.441) 3.533 2.002 ( -0.466 0.000 3.335) 3.367 2.083 ( 2.037 0.000 -1.548) 2.558 2.161 ( -0.937 0.000 0.306) 0.986 2.197 ( 0.240 0.000 -1.834) 1.850 2.236 ( 1.063 0.000 0.081) 1.066 2.323 ( -1.595 0.000 1.283) 2.047 2.382 ( -2.125 0.000 1.140) 2.411 2.397 ( 0.501 0.000 -3.491) 3.527 2.472 ( -0.009 0.000 0.490) 0.490 3.428 ( 0.379 0.000 1.209) 1.266 3.438 ( -0.008 0.000 -0.006) 0.010 3.479 ( -0.110 0.000 -0.322) 0.340 4.106 ( -2.303 0.000 -0.514) 2.360 4.136 ( -1.435 0.000 2.307) 2.717 4.288 ( 0.825 0.000 -1.683) 1.874 4.686 ( 0.617 0.000 0.505) 0.798 4.760 ( -4.496 0.000 6.350) 7.781 4.841 ( -0.031 0.000 0.346) 0.347 5.172 ( 0.129 0.000 0.881) 0.891 5.254 ( 1.248 0.000 0.720) 1.441 5.299 ( -5.631 0.000 3.446) 6.602 5.426 ( -2.981 0.000 -7.946) 8.487 5.704 ( 0.218 0.000 -2.788) 2.797 5.779 ( -5.799 0.000 10.695) 12.166 5.804 ( 0.135 0.000 0.370) 0.394 6.284 ( 0.111 0.000 0.066) 0.129 6.300 ( 10.357 0.000 -4.635) 11.347 6.438 ( 15.996 0.000 -9.610) 18.661 6.816 ( 7.059 0.000 10.939) 13.019 6.993 ( 3.861 0.000 0.535) 3.898 7.290 ( -8.052 0.000 -1.252) 8.148 7.334 ( -8.446 0.000 -10.071) 13.144 7.556 ( 0.868 0.000 0.292) 0.916 8.208 ( -0.044 0.000 -0.709) 0.711 8.227 ( 0.133 0.000 0.286) 0.316 ======================= Grid point 71 (35/66) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 6.591 0.000 7.646) 10.095 0.568 ( 4.296 0.000 3.456) 5.513 0.777 ( 0.253 0.000 2.659) 2.671 0.870 ( 3.921 0.000 5.963) 7.137 0.950 ( 4.383 0.000 1.916) 4.783 1.024 ( -1.605 0.000 -5.713) 5.934 1.028 ( 4.558 0.000 -0.056) 4.558 1.118 ( 3.420 0.000 0.914) 3.540 1.150 ( 1.380 0.000 3.679) 3.929 1.226 ( -3.451 0.000 -0.681) 3.518 1.246 ( 0.010 0.000 -0.469) 0.469 1.262 ( -0.734 0.000 -2.849) 2.943 1.302 ( -0.698 0.000 0.145) 0.713 1.355 ( -1.709 0.000 -2.301) 2.866 1.385 ( -2.056 0.000 -0.940) 2.261 1.409 ( 0.141 0.000 -2.040) 2.045 1.450 ( -1.357 0.000 -2.113) 2.511 1.585 ( 2.577 0.000 -0.472) 2.620 1.623 ( 0.422 0.000 1.315) 1.382 1.764 ( -5.071 0.000 -0.192) 5.075 1.812 ( -2.681 0.000 -3.346) 4.288 1.841 ( -2.211 0.000 -0.597) 2.291 1.874 ( 0.135 0.000 0.709) 0.722 1.961 ( -0.371 0.000 5.113) 5.126 1.981 ( -1.748 0.000 3.133) 3.588 2.054 ( 7.395 0.000 1.169) 7.487 2.116 ( 0.907 0.000 -3.905) 4.009 2.136 ( -0.581 0.000 1.128) 1.269 2.209 ( 0.139 0.000 -0.760) 0.772 2.214 ( -2.948 0.000 -0.769) 3.046 2.297 ( -0.917 0.000 1.878) 2.090 2.329 ( -2.824 0.000 1.161) 3.053 2.407 ( 0.714 0.000 -2.923) 3.009 2.463 ( -0.552 0.000 1.457) 1.558 3.432 ( -0.668 0.000 -0.056) 0.671 3.439 ( 0.283 0.000 0.949) 0.990 3.475 ( -0.070 0.000 -0.343) 0.350 4.072 ( -0.971 0.000 0.364) 1.037 4.104 ( -1.720 0.000 2.395) 2.948 4.309 ( 1.016 0.000 -1.299) 1.649 4.617 ( -4.150 0.000 3.648) 5.525 4.782 ( 2.994 0.000 2.493) 3.896 4.843 ( 0.149 0.000 0.418) 0.444 5.187 ( 1.282 0.000 0.303) 1.318 5.235 ( -1.917 0.000 3.361) 3.869 5.285 ( 1.402 0.000 1.352) 1.948 5.380 ( -0.887 0.000 -6.640) 6.699 5.644 ( -7.023 0.000 8.381) 10.935 5.695 ( -0.733 0.000 0.480) 0.877 5.813 ( 1.910 0.000 -2.898) 3.470 6.273 ( -1.103 0.000 0.305) 1.145 6.427 ( 1.417 0.000 -8.767) 8.881 6.544 ( -4.498 0.000 -17.543) 18.110 7.016 ( 9.806 0.000 11.008) 14.742 7.037 ( -0.069 0.000 -0.197) 0.208 7.197 ( -2.448 0.000 -6.486) 6.932 7.224 ( 2.499 0.000 5.642) 6.171 7.536 ( -2.713 0.000 -0.322) 2.732 8.208 ( 0.183 0.000 -0.286) 0.339 8.236 ( 0.413 0.000 -0.011) 0.414 ======================= Grid point 72 (36/66) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 1.988 0.000 0.598) 2.076 0.675 ( 7.027 0.000 5.729) 9.067 0.809 ( 2.887 0.000 0.929) 3.033 0.979 ( -0.623 0.000 -0.566) 0.842 0.987 ( 5.587 0.000 -1.279) 5.731 1.054 ( -2.434 0.000 0.111) 2.436 1.067 ( 4.589 0.000 1.933) 4.979 1.169 ( -0.482 0.000 3.031) 3.069 1.173 ( 0.778 0.000 2.130) 2.268 1.189 ( 0.665 0.000 0.156) 0.683 1.261 ( 1.900 0.000 0.844) 2.079 1.288 ( 3.001 0.000 -3.042) 4.273 1.293 ( -0.384 0.000 -1.249) 1.307 1.327 ( -0.231 0.000 -0.346) 0.416 1.347 ( -0.362 0.000 1.670) 1.708 1.406 ( -0.192 0.000 -3.089) 3.095 1.445 ( 1.132 0.000 -1.838) 2.159 1.606 ( -0.540 0.000 -0.029) 0.541 1.631 ( -0.052 0.000 0.194) 0.201 1.659 ( -4.896 0.000 -0.713) 4.948 1.767 ( -1.357 0.000 -4.793) 4.981 1.783 ( -3.512 0.000 -1.825) 3.958 1.854 ( -1.952 0.000 1.960) 2.766 1.925 ( -2.970 0.000 4.558) 5.440 1.957 ( -0.234 0.000 0.783) 0.817 2.108 ( -1.166 0.000 -4.189) 4.349 2.133 ( -3.877 0.000 -0.015) 3.877 2.141 ( 0.511 0.000 1.426) 1.514 2.202 ( -0.348 0.000 0.644) 0.732 2.209 ( 6.796 0.000 0.048) 6.796 2.280 ( -1.925 0.000 -0.443) 1.975 2.293 ( 0.360 0.000 2.536) 2.561 2.420 ( 0.531 0.000 -2.377) 2.436 2.471 ( 1.318 0.000 2.537) 2.858 3.412 ( -1.128 0.000 -0.164) 1.139 3.421 ( -1.751 0.000 -0.064) 1.752 3.492 ( 1.434 0.000 0.451) 1.503 4.076 ( 1.595 0.000 -0.389) 1.641 4.079 ( -0.679 0.000 1.017) 1.223 4.317 ( 0.037 0.000 -1.643) 1.644 4.559 ( -2.076 0.000 2.071) 2.933 4.809 ( -1.040 0.000 0.696) 1.251 4.847 ( 0.239 0.000 0.164) 0.290 5.203 ( -1.386 0.000 2.099) 2.515 5.218 ( 1.424 0.000 0.540) 1.523 5.298 ( -0.085 0.000 0.830) 0.834 5.387 ( 1.561 0.000 -4.355) 4.626 5.542 ( -2.826 0.000 5.228) 5.942 5.682 ( -0.369 0.000 0.622) 0.723 5.889 ( 4.797 0.000 -4.758) 6.757 6.235 ( -2.749 0.000 -1.021) 2.932 6.334 ( -8.768 0.000 -14.273) 16.751 6.363 ( -9.435 0.000 -15.004) 17.724 7.046 ( 0.817 0.000 1.994) 2.155 7.111 ( 1.348 0.000 -1.017) 1.689 7.266 ( -0.354 0.000 4.058) 4.073 7.313 ( 10.041 0.000 11.319) 15.131 7.493 ( -0.353 0.000 3.744) 3.761 8.213 ( 0.306 0.000 -0.310) 0.436 8.239 ( -0.071 0.000 0.260) 0.269 ======================= Grid point 73 (37/66) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 0.550 0.000 0.177) 0.578 0.830 ( 7.628 0.000 3.207) 8.275 0.865 ( 1.618 0.000 -0.750) 1.784 0.950 ( -5.977 0.000 -0.811) 6.032 0.951 ( -2.408 0.000 1.356) 2.764 1.052 ( 0.102 0.000 0.671) 0.679 1.145 ( -3.216 0.000 -2.180) 3.885 1.156 ( 3.102 0.000 2.273) 3.846 1.182 ( 0.291 0.000 4.504) 4.513 1.195 ( 1.641 0.000 0.960) 1.901 1.270 ( -0.372 0.000 0.880) 0.956 1.325 ( 2.162 0.000 -1.419) 2.586 1.333 ( 2.697 0.000 -0.125) 2.700 1.369 ( 1.451 0.000 0.305) 1.483 1.382 ( 3.734 0.000 -0.076) 3.735 1.399 ( -0.088 0.000 -3.643) 3.644 1.479 ( 1.416 0.000 0.226) 1.434 1.550 ( -4.812 0.000 -1.887) 5.169 1.587 ( -0.338 0.000 -0.741) 0.814 1.638 ( -0.084 0.000 -0.150) 0.172 1.706 ( -3.167 0.000 -1.891) 3.689 1.753 ( 0.403 0.000 -6.306) 6.319 1.819 ( -1.372 0.000 1.470) 2.011 1.886 ( -0.264 0.000 1.721) 1.741 1.958 ( -0.273 0.000 -2.200) 2.217 2.057 ( -3.397 0.000 1.712) 3.803 2.081 ( -0.554 0.000 -1.196) 1.318 2.159 ( 1.159 0.000 1.746) 2.096 2.197 ( -0.430 0.000 0.328) 0.541 2.254 ( -0.514 0.000 -1.242) 1.345 2.298 ( 0.897 0.000 2.228) 2.401 2.337 ( 4.350 0.000 0.107) 4.351 2.414 ( -1.228 0.000 -1.804) 2.182 2.510 ( 1.962 0.000 2.239) 2.977 3.385 ( -1.476 0.000 -0.202) 1.490 3.393 ( -0.553 0.000 -0.278) 0.619 3.517 ( 0.802 0.000 0.712) 1.073 4.081 ( 0.843 0.000 -0.728) 1.113 4.133 ( 3.684 0.000 -3.119) 4.827 4.317 ( 0.074 0.000 -2.840) 2.841 4.521 ( -2.175 0.000 3.046) 3.743 4.772 ( -0.871 0.000 0.731) 1.138 4.851 ( 0.168 0.000 -0.251) 0.302 5.196 ( 0.917 0.000 0.033) 0.917 5.230 ( -0.296 0.000 1.058) 1.099 5.293 ( -0.654 0.000 1.535) 1.669 5.426 ( 3.043 0.000 -2.116) 3.706 5.550 ( 2.975 0.000 1.688) 3.421 5.689 ( 1.026 0.000 -0.855) 1.335 5.912 ( -3.896 0.000 -10.108) 10.833 6.113 ( -11.008 0.000 -15.849) 19.297 6.181 ( -2.350 0.000 0.383) 2.381 6.215 ( -3.183 0.000 -7.626) 8.264 7.058 ( -0.185 0.000 2.178) 2.186 7.114 ( -1.538 0.000 2.589) 3.011 7.239 ( -1.268 0.000 4.084) 4.276 7.501 ( 7.228 0.000 9.760) 12.145 7.526 ( 2.430 0.000 5.793) 6.282 8.218 ( 0.143 0.000 -0.580) 0.597 8.236 ( -0.192 0.000 0.591) 0.622 ======================= Grid point 74 (38/66) ======================= q-point: (-0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( -1.110 0.000 0.720) 1.323 0.819 ( -6.697 0.000 0.574) 6.722 0.824 ( -5.696 0.000 -0.175) 5.699 0.903 ( -1.838 0.000 2.903) 3.436 0.965 ( 4.650 0.000 4.375) 6.385 1.023 ( -3.102 0.000 0.091) 3.103 1.087 ( -1.425 0.000 -1.691) 2.212 1.173 ( -1.437 0.000 3.619) 3.893 1.176 ( 0.176 0.000 0.201) 0.267 1.244 ( 1.363 0.000 1.718) 2.193 1.269 ( -0.003 0.000 2.288) 2.288 1.358 ( 0.367 0.000 -0.036) 0.369 1.365 ( 0.926 0.000 -3.754) 3.866 1.377 ( -0.339 0.000 -2.362) 2.386 1.385 ( 0.070 0.000 -1.548) 1.550 1.444 ( -3.041 0.000 -2.360) 3.849 1.493 ( 0.043 0.000 0.600) 0.602 1.505 ( 5.307 0.000 0.514) 5.332 1.590 ( -0.021 0.000 -1.360) 1.361 1.632 ( -0.279 0.000 0.604) 0.665 1.690 ( 1.481 0.000 -2.588) 2.982 1.774 ( 1.681 0.000 -8.121) 8.293 1.808 ( 0.603 0.000 3.338) 3.393 1.926 ( 4.091 0.000 -0.665) 4.145 1.950 ( 0.312 0.000 -2.458) 2.477 2.003 ( -2.062 0.000 4.478) 4.930 2.082 ( 0.036 0.000 -0.763) 0.764 2.182 ( -0.930 0.000 0.500) 1.056 2.195 ( 2.410 0.000 0.697) 2.508 2.257 ( 0.867 0.000 -1.400) 1.647 2.309 ( 0.218 0.000 1.981) 1.993 2.358 ( -4.001 0.000 -0.640) 4.052 2.402 ( 1.704 0.000 -1.402) 2.206 2.534 ( 0.082 0.000 1.328) 1.331 3.371 ( 0.123 0.000 0.220) 0.252 3.395 ( 0.710 0.000 -0.331) 0.783 3.522 ( -0.310 0.000 0.555) 0.636 4.108 ( 1.699 0.000 -1.522) 2.282 4.194 ( 2.120 0.000 -5.451) 5.849 4.305 ( -1.317 0.000 -2.466) 2.796 4.498 ( 0.649 0.000 5.505) 5.543 4.809 ( 3.769 0.000 -1.194) 3.954 4.852 ( -0.059 0.000 -0.464) 0.468 5.216 ( -1.012 0.000 1.743) 2.016 5.260 ( 6.181 0.000 -2.472) 6.657 5.273 ( -1.209 0.000 1.032) 1.590 5.513 ( 5.171 0.000 -1.396) 5.356 5.643 ( 5.801 0.000 1.415) 5.971 5.715 ( 1.225 0.000 -1.250) 1.750 5.778 ( -6.308 0.000 -9.316) 11.251 5.903 ( -8.039 0.000 -13.711) 15.894 6.071 ( -6.928 0.000 1.048) 7.007 6.238 ( 2.388 0.000 -1.696) 2.929 7.029 ( -2.679 0.000 3.001) 4.023 7.041 ( -5.933 0.000 5.613) 8.167 7.249 ( 1.966 0.000 3.839) 4.313 7.578 ( 2.075 0.000 3.254) 3.859 7.605 ( 2.399 0.000 5.158) 5.689 8.217 ( -0.211 0.000 -0.735) 0.765 8.235 ( 0.065 0.000 0.843) 0.845 ======================= Grid point 75 (39/66) ======================= q-point: (-0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( -5.980 0.000 4.328) 7.382 0.690 ( -6.102 0.000 5.854) 8.456 0.731 ( -1.679 0.000 0.689) 1.815 0.863 ( -2.283 0.000 1.914) 2.979 0.890 ( -8.656 0.000 -1.764) 8.834 1.017 ( -0.032 0.000 5.310) 5.310 1.112 ( 1.659 0.000 0.675) 1.791 1.147 ( 0.121 0.000 1.444) 1.449 1.179 ( -0.120 0.000 0.535) 0.549 1.230 ( -2.243 0.000 -0.515) 2.301 1.275 ( 0.778 0.000 2.573) 2.688 1.351 ( -1.072 0.000 -2.667) 2.875 1.356 ( -0.278 0.000 -1.111) 1.146 1.377 ( -1.296 0.000 -1.118) 1.712 1.391 ( 0.469 0.000 -1.487) 1.559 1.400 ( 0.685 0.000 -5.709) 5.750 1.476 ( -1.638 0.000 -1.404) 2.157 1.577 ( -0.941 0.000 -0.330) 0.998 1.614 ( 1.512 0.000 0.898) 1.758 1.649 ( 4.479 0.000 0.890) 4.567 1.737 ( 2.925 0.000 -1.339) 3.217 1.789 ( 0.753 0.000 -5.396) 5.449 1.861 ( 3.452 0.000 2.737) 4.405 1.971 ( 1.529 0.000 -1.246) 1.972 1.971 ( -1.259 0.000 5.263) 5.411 2.041 ( 6.320 0.000 0.209) 6.324 2.068 ( -1.194 0.000 -1.339) 1.794 2.163 ( -0.800 0.000 0.476) 0.931 2.234 ( 0.498 0.000 -1.122) 1.228 2.240 ( -6.645 0.000 -0.413) 6.657 2.302 ( 4.014 0.000 -1.181) 4.184 2.327 ( 0.820 0.000 1.392) 1.616 2.412 ( -0.418 0.000 -2.173) 2.213 2.517 ( -1.661 0.000 0.835) 1.859 3.388 ( 1.310 0.000 0.818) 1.545 3.415 ( 1.090 0.000 -0.248) 1.118 3.508 ( -1.043 0.000 0.136) 1.052 4.139 ( 1.275 0.000 -0.808) 1.510 4.203 ( -0.937 0.000 -5.212) 5.296 4.276 ( -0.772 0.000 -0.294) 0.826 4.556 ( 4.104 0.000 4.261) 5.916 4.849 ( -0.245 0.000 -0.303) 0.390 4.869 ( 1.444 0.000 -1.593) 2.150 5.196 ( -1.056 0.000 2.166) 2.410 5.251 ( -0.924 0.000 0.152) 0.936 5.452 ( 12.510 0.000 -6.922) 14.297 5.578 ( -0.600 0.000 -8.077) 8.100 5.652 ( -5.736 0.000 -1.318) 5.885 5.741 ( -0.197 0.000 -2.666) 2.674 5.747 ( 3.271 0.000 6.209) 7.018 5.858 ( 6.851 0.000 -6.224) 9.256 5.952 ( -2.519 0.000 3.996) 4.723 6.274 ( 1.161 0.000 0.046) 1.162 6.897 ( -8.127 0.000 7.224) 10.874 6.971 ( -2.766 0.000 3.437) 4.412 7.311 ( 3.700 0.000 2.881) 4.690 7.599 ( -0.335 0.000 -1.000) 1.054 7.603 ( -2.685 0.000 -0.515) 2.734 8.210 ( -0.319 0.000 -0.555) 0.640 8.239 ( 0.142 0.000 0.651) 0.666 ======================= Grid point 76 (40/66) ======================= q-point: (-0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -3.225 0.000 8.214) 8.824 0.554 ( -8.568 0.000 10.019) 13.183 0.745 ( 2.238 0.000 1.380) 2.629 0.768 ( -1.020 0.000 3.184) 3.344 0.824 ( -1.216 0.000 0.409) 1.283 0.977 ( -3.179 0.000 3.300) 4.582 1.108 ( -1.307 0.000 1.870) 2.282 1.161 ( -1.818 0.000 2.403) 3.013 1.174 ( -2.968 0.000 -4.158) 5.108 1.197 ( 3.030 0.000 -1.185) 3.254 1.306 ( 1.578 0.000 1.234) 2.003 1.323 ( -1.391 0.000 -3.429) 3.700 1.347 ( -1.528 0.000 -2.066) 2.570 1.378 ( 1.074 0.000 -0.423) 1.154 1.381 ( -0.178 0.000 -0.694) 0.717 1.402 ( -0.196 0.000 -5.265) 5.269 1.459 ( 0.705 0.000 -2.049) 2.167 1.554 ( -1.564 0.000 -0.100) 1.567 1.619 ( -0.069 0.000 1.698) 1.699 1.756 ( 5.047 0.000 0.243) 5.053 1.799 ( 3.259 0.000 0.485) 3.295 1.810 ( 1.783 0.000 -3.517) 3.943 1.909 ( 0.297 0.000 0.647) 0.712 1.952 ( -1.013 0.000 6.506) 6.584 1.997 ( 0.785 0.000 1.150) 1.393 2.053 ( 0.461 0.000 -0.824) 0.944 2.078 ( -6.722 0.000 -0.392) 6.733 2.157 ( 0.272 0.000 0.217) 0.348 2.175 ( 4.184 0.000 0.331) 4.197 2.221 ( -1.420 0.000 -1.669) 2.191 2.343 ( 0.076 0.000 1.415) 1.417 2.381 ( 2.779 0.000 -1.070) 2.978 2.396 ( -0.473 0.000 -3.472) 3.504 2.481 ( -1.546 0.000 1.217) 1.967 3.415 ( 1.074 0.000 1.126) 1.556 3.432 ( 0.595 0.000 -0.087) 0.601 3.487 ( -0.812 0.000 -0.151) 0.826 4.152 ( -0.098 0.000 0.874) 0.879 4.159 ( -2.653 0.000 -2.193) 3.442 4.277 ( 0.507 0.000 -1.528) 1.610 4.638 ( 3.294 0.000 1.777) 3.743 4.844 ( -0.218 0.000 0.049) 0.224 4.855 ( -2.994 0.000 0.785) 3.095 5.178 ( -0.743 0.000 1.735) 1.888 5.241 ( 0.032 0.000 0.154) 0.158 5.474 ( -10.840 0.000 1.818) 10.992 5.505 ( -4.155 0.000 -9.729) 10.580 5.667 ( 5.690 0.000 -9.087) 10.721 5.763 ( 3.606 0.000 0.740) 3.681 5.818 ( 1.602 0.000 9.935) 10.063 6.064 ( 14.190 0.000 4.605) 14.919 6.065 ( 12.100 0.000 -2.712) 12.400 6.288 ( 0.380 0.000 0.740) 0.831 6.770 ( -3.353 0.000 8.076) 8.745 6.945 ( 0.418 0.000 1.961) 2.005 7.378 ( 1.278 0.000 -0.237) 1.300 7.501 ( -6.912 0.000 -6.162) 9.260 7.561 ( -2.471 0.000 -1.800) 3.057 8.207 ( 0.041 0.000 -0.745) 0.746 8.235 ( -0.564 0.000 0.487) 0.745 ======================= Grid point 77 (41/66) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( -0.246 5.016 7.251) 8.820 0.565 ( 0.818 5.071 8.230) 9.701 0.731 ( 0.668 0.455 3.323) 3.420 0.826 ( 0.703 -2.813 0.417) 2.930 0.889 ( 1.227 -2.422 3.369) 4.327 0.927 ( -1.127 -3.463 -0.507) 3.677 0.979 ( 1.542 -1.145 -3.498) 3.991 1.086 ( 0.103 2.580 2.350) 3.491 1.176 ( 0.875 -2.647 -1.487) 3.159 1.215 ( -0.766 0.994 2.680) 2.959 1.261 ( -0.786 0.406 -1.087) 1.402 1.330 ( 1.779 -1.762 -1.149) 2.755 1.347 ( 0.104 1.216 -1.659) 2.060 1.361 ( -1.426 1.389 -2.242) 2.998 1.410 ( -0.621 2.589 -2.079) 3.378 1.438 ( -0.139 0.549 -0.675) 0.882 1.511 ( -0.665 2.857 -2.222) 3.680 1.578 ( 0.289 3.129 -0.020) 3.142 1.615 ( -0.780 -0.720 0.693) 1.267 1.762 ( 1.458 -4.102 0.286) 4.363 1.838 ( -1.130 -1.747 -1.767) 2.729 1.849 ( -0.074 -0.824 1.045) 1.333 1.903 ( 1.666 0.110 1.824) 2.473 1.925 ( 0.382 -0.552 3.722) 3.783 1.978 ( -1.318 1.369 -0.288) 1.922 2.009 ( -0.677 0.199 1.697) 1.838 2.099 ( 1.041 0.952 -0.467) 1.487 2.140 ( -1.008 -1.188 -0.468) 1.626 2.193 ( 0.086 0.593 -1.753) 1.853 2.256 ( -0.337 0.379 -0.842) 0.983 2.309 ( 0.585 -0.071 1.677) 1.778 2.384 ( -0.504 -0.823 -0.769) 1.234 2.410 ( -0.468 1.103 -0.213) 1.217 2.449 ( -1.022 -1.270 -0.230) 1.646 3.437 ( 0.297 0.840 0.924) 1.283 3.467 ( -0.106 -0.076 -0.161) 0.207 3.619 ( 0.253 13.026 -1.298) 13.093 4.104 ( -1.779 -1.139 0.660) 2.213 4.144 ( 0.072 0.071 0.162) 0.191 4.228 ( -0.333 -4.721 -1.927) 5.110 4.667 ( 0.588 -1.329 1.884) 2.379 4.698 ( -4.647 -3.545 6.260) 8.565 4.896 ( 0.645 3.587 -0.874) 3.748 5.085 ( -0.186 -5.326 -1.253) 5.475 5.233 ( -0.264 2.663 -0.651) 2.754 5.365 ( -2.339 -2.318 -6.406) 7.203 5.524 ( -4.299 10.046 5.020) 12.025 5.765 ( -4.487 -0.914 9.995) 10.994 5.804 ( -3.818 4.526 2.316) 6.358 6.007 ( 2.772 17.781 -2.782) 18.210 6.178 ( 1.001 -7.734 0.430) 7.810 6.342 ( 8.696 2.834 -5.655) 10.753 6.415 ( 15.552 -1.894 -7.170) 17.229 6.824 ( 3.242 -3.103 3.629) 5.772 6.933 ( 4.576 -2.377 4.236) 6.674 7.193 ( -2.319 -7.870 2.887) 8.698 7.349 ( -8.813 0.999 -9.672) 13.123 7.471 ( -2.355 -5.252 -2.827) 6.413 8.207 ( -0.007 0.061 -0.355) 0.360 8.222 ( 0.149 -0.371 0.210) 0.452 ======================= Grid point 78 (42/66) ======================= q-point: ( 0.14 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 5.561 4.072 6.168) 9.249 0.620 ( 3.651 3.134 6.222) 7.866 0.746 ( 0.324 -1.405 2.405) 2.804 0.842 ( 3.652 -0.981 -0.988) 3.909 0.930 ( 1.444 -8.067 3.255) 8.818 0.962 ( 4.400 -1.704 -0.697) 4.770 1.027 ( 2.441 0.470 -4.128) 4.818 1.123 ( 2.854 3.397 3.495) 5.648 1.177 ( -0.480 -1.621 -0.072) 1.692 1.221 ( 1.228 0.281 1.537) 1.988 1.253 ( -0.561 1.625 -0.466) 1.781 1.308 ( -1.787 5.082 -1.123) 5.503 1.346 ( -0.423 -1.522 -2.127) 2.649 1.364 ( 0.420 0.379 -1.975) 2.055 1.387 ( -1.357 3.616 -1.573) 4.170 1.417 ( -1.523 1.076 -0.661) 1.978 1.496 ( -0.546 2.860 -1.634) 3.339 1.587 ( 0.300 0.911 -0.617) 1.141 1.610 ( 0.247 -1.519 1.181) 1.940 1.767 ( -1.199 -4.435 -0.548) 4.627 1.801 ( -2.724 0.972 -0.090) 2.894 1.809 ( -2.894 -0.324 -0.888) 3.044 1.890 ( -1.790 0.576 1.131) 2.194 1.934 ( 0.018 -2.102 4.076) 4.586 1.971 ( -2.236 -0.053 1.817) 2.882 2.033 ( 4.050 -2.110 -0.737) 4.626 2.113 ( -0.637 -0.150 -0.166) 0.675 2.132 ( 2.059 0.106 -0.274) 2.080 2.192 ( -0.729 -0.671 -0.509) 1.114 2.222 ( -2.670 0.004 -1.372) 3.002 2.323 ( -0.405 0.329 0.390) 0.651 2.325 ( -1.719 1.234 0.559) 2.189 2.416 ( -0.506 0.770 -1.156) 1.478 2.458 ( 1.340 -0.375 1.248) 1.869 3.446 ( 0.287 0.596 0.748) 0.998 3.464 ( -0.119 0.106 -0.318) 0.356 3.624 ( 0.298 14.136 -1.140) 14.185 4.077 ( -0.742 0.009 1.074) 1.305 4.129 ( -1.607 1.308 0.728) 2.197 4.254 ( 2.530 -5.129 -2.765) 6.353 4.607 ( -3.466 -0.518 5.031) 6.131 4.696 ( 1.245 -4.279 2.484) 5.102 4.914 ( 0.884 3.178 -0.271) 3.309 5.087 ( 0.473 -5.234 -1.075) 5.364 5.245 ( 1.349 1.023 0.640) 1.810 5.336 ( -0.259 -2.113 -5.434) 5.836 5.430 ( -5.226 7.597 5.279) 10.625 5.620 ( -8.151 -1.598 7.920) 11.477 5.773 ( 0.287 6.352 1.318) 6.494 6.037 ( 0.745 17.660 -3.451) 18.010 6.179 ( -0.545 -7.786 0.545) 7.824 6.459 ( 1.374 2.482 -9.464) 9.880 6.541 ( -3.542 -0.507 -16.278) 16.667 6.892 ( 3.858 -11.265 2.309) 12.129 7.051 ( 4.494 0.760 7.400) 8.691 7.162 ( 0.730 -3.975 5.504) 6.829 7.228 ( -0.859 2.353 -4.591) 5.230 7.446 ( -0.377 -6.566 -0.822) 6.628 8.209 ( 0.201 0.147 -0.186) 0.311 8.229 ( 0.326 -0.532 0.045) 0.625 ======================= Grid point 79 (43/66) ======================= q-point: ( 0.29 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 2.083 3.339 1.691) 4.283 0.693 ( 5.874 2.760 4.381) 7.830 0.785 ( 3.518 -1.693 2.506) 4.639 0.957 ( 5.664 -0.028 -1.294) 5.810 0.970 ( 2.413 -6.977 2.574) 7.818 1.043 ( 2.934 -0.396 -0.582) 3.018 1.068 ( 1.576 2.509 -2.105) 3.635 1.160 ( -0.428 1.771 3.360) 3.822 1.178 ( 0.586 -2.001 -0.816) 2.239 1.217 ( -1.267 2.465 0.441) 2.806 1.254 ( 1.847 -0.104 0.520) 1.922 1.283 ( -1.749 0.925 -0.557) 2.055 1.323 ( -1.094 -1.832 -2.579) 3.348 1.363 ( -0.193 2.441 -2.021) 3.175 1.375 ( 0.523 2.988 -0.691) 3.111 1.410 ( 1.134 2.166 1.468) 2.852 1.494 ( 0.544 3.047 -2.061) 3.718 1.579 ( -0.940 -0.755 -0.427) 1.279 1.622 ( 0.644 -1.045 0.288) 1.261 1.700 ( -5.042 1.582 -0.256) 5.290 1.737 ( -3.677 -3.926 -0.228) 5.383 1.755 ( -1.708 -1.307 -4.109) 4.638 1.852 ( -1.881 0.542 1.922) 2.743 1.933 ( -0.155 -1.899 2.580) 3.207 1.944 ( -0.382 1.954 1.491) 2.488 2.078 ( 0.664 -2.568 -1.945) 3.289 2.122 ( 0.401 0.107 0.113) 0.430 2.157 ( -1.685 0.060 0.487) 1.755 2.179 ( -1.093 -0.772 -0.830) 1.574 2.201 ( 4.671 -1.006 0.307) 4.788 2.280 ( -1.726 0.864 -0.343) 1.960 2.339 ( 0.466 1.074 0.642) 1.335 2.398 ( -0.753 0.350 -0.550) 0.996 2.478 ( 0.327 -0.223 1.512) 1.563 3.434 ( -1.237 1.019 0.005) 1.602 3.474 ( 0.888 -0.197 0.287) 0.954 3.629 ( 0.204 16.038 -0.629) 16.052 4.081 ( 1.049 -0.093 0.672) 1.250 4.107 ( 0.032 1.980 -0.906) 2.177 4.287 ( 0.728 -3.116 -3.191) 4.519 4.558 ( -1.828 0.258 3.032) 3.550 4.717 ( 0.351 -5.231 1.747) 5.527 4.915 ( -0.984 2.890 -0.547) 3.102 5.103 ( 1.015 -5.093 0.150) 5.196 5.278 ( 1.539 0.550 1.569) 2.265 5.339 ( -2.827 2.870 1.448) 4.281 5.350 ( 1.398 -1.453 -3.486) 4.027 5.493 ( -4.243 -3.048 5.497) 7.584 5.809 ( 2.739 8.452 1.945) 9.095 6.031 ( -1.491 13.033 -6.736) 14.747 6.153 ( -2.334 -6.120 -0.689) 6.586 6.359 ( -9.500 0.562 -14.196) 17.091 6.381 ( -7.520 2.712 -14.293) 16.376 6.949 ( 1.617 -10.771 1.953) 11.065 7.112 ( 2.019 -0.026 0.395) 2.058 7.179 ( -0.455 -4.663 3.505) 5.851 7.329 ( 8.237 1.507 9.758) 12.858 7.456 ( 1.441 -2.927 4.596) 5.636 8.214 ( 0.254 0.094 -0.194) 0.333 8.232 ( -0.008 -0.531 0.207) 0.570 ======================= Grid point 80 (44/66) ======================= q-point: ( 0.43 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 0.700 4.058 0.622) 4.165 0.817 ( 5.390 1.036 2.364) 5.976 0.845 ( 1.332 -1.430 1.983) 2.784 0.972 ( -2.582 -0.165 -0.211) 2.596 1.044 ( 1.789 -0.940 -1.337) 2.423 1.057 ( -0.589 5.836 -2.116) 6.235 1.088 ( 1.035 -1.776 3.496) 4.055 1.138 ( -2.629 1.003 1.829) 3.356 1.179 ( -0.854 -2.470 0.142) 2.618 1.212 ( 1.853 1.836 0.487) 2.654 1.252 ( -0.712 -2.487 1.627) 3.056 1.293 ( -0.965 -2.549 -1.992) 3.376 1.320 ( 3.648 -0.279 1.401) 3.918 1.380 ( 1.496 0.891 -3.079) 3.538 1.403 ( 0.859 1.204 0.234) 1.498 1.429 ( 1.472 0.623 0.183) 1.609 1.501 ( -0.095 3.262 -2.440) 4.075 1.558 ( -1.550 0.151 -0.749) 1.727 1.617 ( -1.868 2.253 -1.160) 3.148 1.625 ( -0.712 -1.121 -0.477) 1.411 1.672 ( -1.198 -2.618 -2.088) 3.556 1.737 ( -0.096 -1.739 -4.497) 4.823 1.826 ( -0.782 1.465 1.884) 2.511 1.927 ( -0.517 -0.474 1.673) 1.814 1.954 ( 1.081 2.074 -1.303) 2.677 2.068 ( -1.275 -0.246 0.113) 1.303 2.112 ( -0.800 3.378 -0.743) 3.550 2.153 ( 0.518 -0.648 1.789) 1.972 2.173 ( 0.361 -1.740 -0.005) 1.777 2.239 ( -0.974 1.036 -1.010) 1.744 2.306 ( 3.752 -2.846 0.239) 4.715 2.336 ( -0.617 1.249 1.242) 1.867 2.396 ( 0.155 -0.950 -1.287) 1.607 2.475 ( -0.174 -2.445 1.789) 3.035 3.408 ( -1.064 1.841 0.028) 2.127 3.490 ( 0.529 -0.602 0.526) 0.959 3.631 ( 0.049 17.159 -0.237) 17.161 4.103 ( 1.217 0.726 -0.790) 1.623 4.144 ( 3.082 1.135 -3.564) 4.846 4.287 ( -0.327 -2.876 -3.822) 4.794 4.528 ( -1.477 1.092 3.124) 3.624 4.719 ( 0.591 -4.279 1.301) 4.511 4.891 ( -0.663 3.113 -0.757) 3.271 5.124 ( 1.248 -4.276 0.967) 4.558 5.296 ( -0.187 0.369 1.069) 1.147 5.309 ( 0.052 4.048 1.351) 4.268 5.402 ( 3.622 -2.588 -4.372) 6.240 5.472 ( 1.814 -5.081 4.501) 7.026 5.868 ( 2.504 9.665 1.167) 10.052 5.938 ( -6.920 5.801 -11.968) 14.992 6.048 ( -8.321 -4.366 -9.868) 13.626 6.186 ( -5.982 -1.018 -5.261) 8.031 6.264 ( -2.274 6.112 -7.542) 9.971 6.972 ( 0.566 -10.784 2.216) 11.024 7.121 ( -1.432 0.413 2.620) 3.014 7.158 ( -1.603 -3.701 3.044) 5.053 7.494 ( 6.690 -0.497 9.237) 11.416 7.507 ( 2.936 -1.114 6.799) 7.489 8.217 ( 0.103 0.011 -0.359) 0.373 8.231 ( -0.141 -0.430 0.437) 0.629 ======================= Grid point 81 (45/66) ======================= q-point: (-0.43 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -0.819 4.185 0.976) 4.375 0.820 ( -3.442 0.163 2.054) 4.012 0.863 ( -4.640 2.429 2.262) 5.705 0.903 ( -0.734 1.053 -0.172) 1.295 1.026 ( -2.027 1.432 -0.327) 2.503 1.060 ( -1.495 4.042 1.904) 4.712 1.071 ( -1.659 -0.566 -0.021) 1.753 1.111 ( 0.692 -1.522 3.378) 3.769 1.159 ( -1.083 -3.401 -0.276) 3.580 1.225 ( -1.391 -2.656 0.354) 3.019 1.263 ( 1.769 0.265 0.021) 1.789 1.291 ( 0.618 -3.037 0.489) 3.138 1.362 ( -0.572 0.047 -0.097) 0.582 1.402 ( 0.848 1.374 -3.827) 4.153 1.411 ( 0.372 -1.438 0.724) 1.653 1.454 ( -0.750 -0.126 -1.559) 1.735 1.501 ( 0.867 4.220 -2.186) 4.831 1.545 ( 2.538 1.870 0.104) 3.154 1.609 ( 0.146 0.819 -0.672) 1.069 1.627 ( 1.104 -0.595 -0.758) 1.465 1.680 ( 1.511 -0.875 -2.319) 2.903 1.746 ( 1.437 -2.425 -4.606) 5.400 1.821 ( 0.166 2.032 1.870) 2.767 1.924 ( 0.624 -0.454 -0.480) 0.908 1.977 ( 1.066 1.099 -0.676) 1.674 2.040 ( -1.379 1.379 1.470) 2.442 2.097 ( -0.524 2.550 -0.151) 2.608 2.163 ( 0.017 -1.673 0.748) 1.833 2.191 ( 1.476 -0.566 0.045) 1.582 2.227 ( -0.174 0.316 -0.551) 0.658 2.315 ( -2.089 -1.550 0.204) 2.609 2.338 ( -0.366 -2.723 0.638) 2.821 2.400 ( 1.133 1.383 -1.211) 2.159 2.498 ( 1.841 -2.441 0.888) 3.183 3.398 ( 0.029 2.144 0.333) 2.170 3.495 ( -0.115 -0.885 0.419) 0.986 3.630 ( -0.140 17.068 -0.224) 17.070 4.129 ( 1.218 0.749 -1.357) 1.971 4.194 ( 1.757 -0.047 -5.066) 5.362 4.268 ( -1.338 -3.153 -3.512) 4.906 4.519 ( 0.947 2.374 4.516) 5.189 4.763 ( 3.096 -4.231 -0.799) 5.303 4.891 ( 0.493 3.236 -0.940) 3.406 5.157 ( 1.174 -5.456 1.288) 5.728 5.301 ( 0.678 4.536 1.537) 4.837 5.331 ( 3.416 3.411 -1.665) 5.107 5.485 ( 4.458 -2.495 -4.331) 6.698 5.557 ( 5.885 -5.606 5.285) 9.695 5.772 ( -7.082 0.328 -9.663) 11.985 5.844 ( -7.131 -2.334 -10.253) 12.705 5.942 ( 1.888 12.734 -1.311) 12.940 6.083 ( -4.597 0.579 -0.891) 4.718 6.249 ( 0.127 3.513 -2.621) 4.385 6.964 ( -1.912 -8.759 2.327) 9.262 7.057 ( -5.033 0.869 5.039) 7.175 7.135 ( -0.292 -6.450 4.089) 7.643 7.568 ( 2.326 -0.298 3.938) 4.583 7.595 ( 2.736 -0.855 4.729) 5.530 8.217 ( -0.174 0.001 -0.456) 0.488 8.229 ( -0.019 -0.434 0.642) 0.775 ======================= Grid point 82 (46/66) ======================= q-point: (-0.29 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -4.050 4.833 3.760) 7.341 0.725 ( -6.777 4.094 3.836) 8.798 0.757 ( -2.307 1.100 2.360) 3.478 0.874 ( -3.343 0.512 2.550) 4.235 0.932 ( -5.541 2.707 -2.536) 6.668 1.033 ( -1.152 0.086 2.937) 3.156 1.054 ( -1.797 -3.240 1.749) 4.097 1.127 ( 0.333 0.148 1.023) 1.086 1.136 ( -0.722 -3.414 -0.964) 3.621 1.212 ( 0.294 -1.024 0.730) 1.291 1.273 ( -0.615 -0.231 0.804) 1.038 1.304 ( 0.699 -3.397 -1.077) 3.632 1.348 ( -0.902 0.457 -0.481) 1.120 1.390 ( -0.344 1.085 -1.435) 1.831 1.414 ( 0.188 0.251 -3.651) 3.664 1.438 ( -0.581 0.868 -0.505) 1.160 1.511 ( 0.552 4.254 -2.822) 5.134 1.595 ( -1.022 2.067 -0.578) 2.377 1.639 ( 3.832 -1.134 1.146) 4.158 1.653 ( 1.635 0.802 0.104) 1.824 1.718 ( 2.366 0.016 -2.359) 3.341 1.795 ( 3.391 -3.030 -2.465) 5.173 1.836 ( 1.273 1.426 2.753) 3.351 1.955 ( 1.821 0.242 -2.019) 2.730 1.980 ( -0.934 -2.256 3.632) 4.376 2.020 ( -0.661 -0.178 0.438) 0.813 2.106 ( 1.924 2.227 -0.661) 3.016 2.160 ( 0.049 -0.276 0.188) 0.338 2.183 ( -2.948 -1.908 0.094) 3.513 2.243 ( 1.074 -0.574 -1.586) 2.000 2.280 ( 0.148 -0.176 0.106) 0.253 2.333 ( -0.072 -3.482 0.179) 3.487 2.426 ( 1.128 3.222 -1.306) 3.655 2.518 ( -0.265 -0.394 0.314) 0.569 3.408 ( 0.891 1.739 0.668) 2.065 3.487 ( -0.628 -0.801 0.095) 1.022 3.625 ( -0.349 15.643 -0.491) 15.655 4.142 ( 0.020 -0.944 -0.079) 0.947 4.203 ( -0.828 0.038 -4.922) 4.992 4.240 ( -0.609 -2.823 -1.961) 3.490 4.570 ( 3.305 1.799 4.008) 5.498 4.807 ( 0.887 -4.773 -1.063) 4.970 4.899 ( 0.048 3.042 -1.114) 3.239 5.144 ( -2.038 -6.735 0.378) 7.047 5.293 ( -1.426 6.350 -0.441) 6.523 5.509 ( 10.232 2.845 -6.169) 12.282 5.534 ( 1.953 -2.173 -5.290) 6.043 5.643 ( -1.023 -0.991 -1.760) 2.264 5.727 ( 5.082 -1.003 8.001) 9.532 5.766 ( 2.694 -2.208 -3.810) 5.162 5.986 ( 1.472 10.998 -6.067) 12.646 6.017 ( -0.119 6.534 4.525) 7.949 6.247 ( -0.232 0.064 -0.910) 0.941 6.892 ( -5.319 -4.128 4.502) 8.100 6.948 ( -4.939 -0.212 4.507) 6.690 7.157 ( 1.919 -11.043 3.570) 11.763 7.590 ( -0.706 -0.177 -0.337) 0.802 7.607 ( -1.644 -0.293 -1.155) 2.031 8.211 ( -0.273 0.104 -0.311) 0.427 8.230 ( -0.000 -0.632 0.571) 0.852 ======================= Grid point 83 (47/66) ======================= q-point: (-0.14 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( -5.084 4.449 7.151) 9.838 0.600 ( -5.635 5.424 7.548) 10.869 0.730 ( -0.876 1.101 0.734) 1.586 0.809 ( -0.711 -0.369 2.133) 2.279 0.872 ( -0.646 2.512 0.681) 2.681 0.985 ( -2.827 -2.842 1.981) 4.471 1.004 ( -3.403 -2.087 -0.409) 4.013 1.105 ( -1.504 -2.719 -0.272) 3.119 1.153 ( 1.398 -1.681 -0.542) 2.253 1.225 ( 0.135 1.376 1.253) 1.866 1.266 ( 0.447 -1.185 0.198) 1.282 1.313 ( -0.448 -1.531 -1.086) 1.930 1.330 ( 0.549 -1.657 -1.781) 2.494 1.396 ( -0.564 1.359 0.274) 1.496 1.414 ( 0.075 1.492 -3.580) 3.879 1.429 ( 0.311 1.837 -0.674) 1.981 1.518 ( 0.168 4.044 -2.939) 5.002 1.578 ( -0.388 2.556 -0.100) 2.587 1.637 ( -1.149 0.458 -0.407) 1.302 1.722 ( 2.562 -3.516 -0.134) 4.352 1.782 ( 4.087 0.893 0.764) 4.253 1.848 ( 1.524 -0.673 -2.403) 2.924 1.873 ( 1.569 -1.022 3.226) 3.730 1.938 ( -1.836 -1.259 3.690) 4.310 1.999 ( 1.350 -0.366 0.218) 1.416 2.008 ( -0.657 -0.850 -0.145) 1.084 2.114 ( -2.837 1.006 0.419) 3.039 2.140 ( 0.679 -0.554 -0.132) 0.886 2.186 ( 1.792 1.425 -1.017) 2.505 2.247 ( 0.357 0.729 -1.866) 2.035 2.299 ( 0.539 -2.091 1.590) 2.682 2.348 ( 1.874 -2.849 -1.507) 3.728 2.434 ( -0.377 2.647 -0.959) 2.840 2.490 ( -2.274 0.283 0.132) 2.295 3.427 ( 0.763 1.131 0.862) 1.613 3.473 ( -0.558 -0.368 -0.087) 0.674 3.618 ( -0.154 13.774 -0.892) 13.804 4.132 ( -0.915 -2.968 1.191) 3.326 4.163 ( -2.075 0.594 -2.168) 3.059 4.238 ( -0.041 -2.998 -2.536) 3.927 4.634 ( 2.369 0.147 2.962) 3.796 4.787 ( -3.146 -5.315 1.836) 6.444 4.893 ( -0.233 3.503 -1.202) 3.711 5.102 ( -1.620 -6.336 -0.647) 6.572 5.256 ( -1.759 4.669 -1.472) 5.202 5.440 ( -4.432 -2.986 -8.368) 9.929 5.599 ( -3.230 6.210 3.146) 7.675 5.765 ( 4.268 -0.380 4.639) 6.315 5.829 ( 5.487 2.933 1.767) 6.468 5.901 ( 7.069 10.620 -0.430) 12.764 6.070 ( 9.805 1.812 -5.678) 11.474 6.102 ( 8.672 3.935 5.527) 11.011 6.244 ( 0.637 -1.314 -1.103) 1.830 6.799 ( -2.490 0.398 5.424) 5.981 6.893 ( -0.595 -3.600 2.321) 4.324 7.199 ( 1.409 -12.896 2.652) 13.241 7.518 ( -6.281 0.481 -6.385) 8.969 7.545 ( -3.917 -1.093 -3.383) 5.290 8.208 ( -0.039 0.111 -0.426) 0.442 8.226 ( -0.382 -0.620 0.506) 0.887 ======================= Grid point 84 (48/66) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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| 0.631 ( 0.430 -2.928 6.054) 6.739 0.631 ( 0.430 2.928 6.054) 6.739 0.734 ( -1.610 -0.774 3.482) 3.913 0.734 ( -1.610 0.774 3.482) 3.913 0.849 ( 0.217 -3.028 -0.340) 3.055 0.849 ( 0.217 3.028 -0.340) 3.055 1.032 ( 1.234 -4.224 -4.600) 6.366 1.032 ( 1.234 4.224 -4.600) 6.366 1.223 ( -0.159 -0.469 3.098) 3.138 1.223 ( -0.159 0.469 3.098) 3.138 1.286 ( 1.418 -2.250 -2.135) 3.411 1.286 ( 1.418 2.250 -2.135) 3.411 1.367 ( 0.676 -3.188 1.811) 3.728 1.367 ( 0.676 3.188 1.811) 3.728 1.444 ( -0.195 -0.372 -0.946) 1.035 1.444 ( -0.195 0.372 -0.946) 1.035 1.586 ( -1.138 -2.517 -1.415) 3.104 1.586 ( -1.138 2.517 -1.415) 3.104 1.652 ( -0.395 -4.793 -0.834) 4.881 1.652 ( -0.395 4.793 -0.834) 4.881 1.828 ( 0.618 -0.759 0.500) 1.099 1.828 ( 0.618 0.759 0.500) 1.099 1.905 ( 0.158 -0.560 2.935) 2.993 1.905 ( 0.158 0.560 2.935) 2.993 2.006 ( -0.837 -0.686 -0.573) 1.225 2.006 ( -0.837 0.686 -0.573) 1.225 2.115 ( -0.319 -0.919 0.075) 0.975 2.115 ( -0.319 0.919 0.075) 0.975 2.232 ( -0.558 -2.032 -2.131) 2.997 2.232 ( -0.558 2.032 -2.131) 2.997 2.341 ( 1.730 -2.309 1.452) 3.230 2.341 ( 1.730 2.309 1.452) 3.230 2.432 ( -1.702 -0.644 -0.622) 1.923 2.432 ( -1.702 0.644 -0.622) 1.923 3.457 ( 0.094 -0.766 0.355) 0.850 3.457 ( 0.094 0.766 0.355) 0.850 3.937 ( 0.524 -13.076 -0.605) 13.101 3.937 ( 0.524 13.076 -0.605) 13.101 4.160 ( -1.139 -1.479 -1.342) 2.299 4.160 ( -1.139 1.479 -1.342) 2.299 4.651 ( -1.620 -0.474 4.727) 5.019 4.651 ( -1.620 0.474 4.727) 5.019 4.982 ( 0.230 -4.089 -2.033) 4.573 4.982 ( 0.230 4.089 -2.033) 4.573 5.302 ( -1.763 -3.126 -5.038) 6.185 5.302 ( -1.763 3.126 -5.038) 6.185 5.705 ( -4.839 -4.998 10.154) 12.308 5.705 ( -4.839 4.998 10.154) 12.308 5.962 ( -0.441 -9.513 0.854) 9.561 5.962 ( -0.441 9.513 0.854) 9.561 6.347 ( 12.432 -5.521 -1.468) 13.682 6.347 ( 12.432 5.521 -1.468) 13.682 6.534 ( -0.155 -17.546 -6.034) 18.556 6.534 ( -0.155 17.546 -6.034) 18.556 7.012 ( 4.384 -6.765 6.600) 10.418 7.012 ( 4.384 6.765 6.600) 10.418 7.385 ( -6.963 -2.461 -7.607) 10.602 7.385 ( -6.963 2.461 -7.607) 10.602 8.213 ( 0.090 -0.401 0.005) 0.411 8.213 ( 0.090 0.401 0.005) 0.411 ======================= Grid point 86 (49/66) ======================= q-point: ( 0.14 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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| 0.678 ( 3.013 -1.989 4.826) 6.026 0.678 ( 3.013 1.989 4.826) 6.026 0.732 ( 1.945 -6.706 3.977) 8.035 0.732 ( 1.945 6.706 3.977) 8.035 0.901 ( 4.338 -3.692 -0.927) 5.772 0.901 ( 4.338 3.692 -0.927) 5.772 1.065 ( 2.228 -3.127 -4.235) 5.716 1.065 ( 2.228 3.127 -4.235) 5.716 1.219 ( -0.142 -1.030 2.940) 3.118 1.219 ( -0.142 1.030 2.940) 3.118 1.308 ( 0.211 -2.330 -2.307) 3.286 1.308 ( 0.211 2.330 -2.307) 3.286 1.371 ( -0.656 -2.107 0.229) 2.219 1.371 ( -0.656 2.107 0.229) 2.219 1.436 ( -0.325 -0.511 -0.389) 0.720 1.436 ( -0.325 0.511 -0.389) 0.720 1.567 ( -0.375 -2.674 -0.923) 2.854 1.567 ( -0.375 2.674 -0.923) 2.854 1.642 ( -0.491 -5.289 -0.405) 5.327 1.642 ( -0.491 5.289 -0.405) 5.327 1.809 ( -3.067 -0.904 0.438) 3.228 1.809 ( -3.067 0.904 0.438) 3.228 1.896 ( -0.872 -0.731 2.917) 3.131 1.896 ( -0.872 0.731 2.917) 3.131 1.990 ( 0.010 -1.438 -0.553) 1.540 1.990 ( 0.010 1.438 -0.553) 1.540 2.120 ( 0.775 -0.879 0.596) 1.315 2.120 ( 0.775 0.879 0.596) 1.315 2.204 ( -1.918 -1.318 -1.732) 2.901 2.204 ( -1.918 1.318 -1.732) 2.901 2.334 ( -1.222 -0.437 -0.416) 1.362 2.334 ( -1.222 0.437 -0.416) 1.362 2.442 ( 1.329 -1.167 0.845) 1.960 2.442 ( 1.329 1.167 0.845) 1.960 3.459 ( 0.050 -0.491 0.191) 0.529 3.459 ( 0.050 0.491 0.191) 0.529 3.963 ( 1.680 -12.849 -0.215) 12.960 3.963 ( 1.680 12.849 -0.215) 12.960 4.150 ( 0.509 -1.490 -2.163) 2.676 4.150 ( 0.509 1.490 -2.163) 2.676 4.621 ( -1.533 -2.109 4.987) 5.627 4.621 ( -1.533 2.109 4.987) 5.627 4.986 ( 0.198 -3.717 -1.638) 4.067 4.986 ( 0.198 3.717 -1.638) 4.067 5.285 ( 0.175 -2.244 -3.412) 4.087 5.285 ( 0.175 2.244 -3.412) 4.087 5.563 ( -8.401 -3.906 7.939) 12.201 5.563 ( -8.401 3.906 7.939) 12.201 5.967 ( 0.855 -10.080 0.824) 10.150 5.967 ( 0.855 10.080 0.824) 10.150 6.486 ( -3.867 -13.470 -6.335) 15.379 6.486 ( -3.867 13.470 -6.335) 15.379 6.533 ( 4.544 -9.770 -6.539) 12.604 6.533 ( 4.544 9.770 -6.539) 12.604 7.085 ( 1.719 -2.502 6.446) 7.125 7.085 ( 1.719 2.502 6.446) 7.125 7.309 ( 1.090 -4.962 -2.573) 5.694 7.309 ( 1.090 4.962 -2.573) 5.694 8.216 ( 0.216 -0.511 -0.023) 0.556 8.216 ( 0.216 0.511 -0.023) 0.556 ======================= Grid point 88 (50/66) ======================= q-point: ( 0.29 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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| 0.746 ( 3.367 -1.881 2.820) 4.778 0.746 ( 3.367 1.881 2.820) 4.778 0.806 ( 4.311 -6.781 3.296) 8.685 0.806 ( 4.311 6.781 3.296) 8.685 1.001 ( 5.007 -3.102 -0.357) 5.901 1.001 ( 5.007 3.102 -0.357) 5.901 1.108 ( 1.864 -2.057 -3.631) 4.571 1.108 ( 1.864 2.057 -3.631) 4.571 1.221 ( -0.266 -1.500 4.125) 4.397 1.221 ( -0.266 1.500 4.125) 4.397 1.282 ( -2.075 -0.602 -2.998) 3.695 1.282 ( -2.075 0.602 -2.998) 3.695 1.348 ( -1.285 -3.959 -0.629) 4.210 1.348 ( -1.285 3.959 -0.629) 4.210 1.428 ( -0.334 -1.270 -0.870) 1.575 1.428 ( -0.334 1.270 -0.870) 1.575 1.574 ( 0.949 -3.466 -1.306) 3.823 1.574 ( 0.949 3.466 -1.306) 3.823 1.625 ( -1.540 -4.652 0.487) 4.924 1.625 ( -1.540 4.652 0.487) 4.924 1.725 ( -3.913 -0.815 -1.202) 4.174 1.725 ( -3.913 0.815 -1.202) 4.174 1.884 ( -0.526 -2.111 2.618) 3.404 1.884 ( -0.526 2.111 2.618) 3.404 2.007 ( 1.131 -3.259 -0.249) 3.458 2.007 ( 1.131 3.259 -0.249) 3.458 2.145 ( 1.105 -1.297 0.517) 1.780 2.145 ( 1.105 1.297 0.517) 1.780 2.175 ( 0.160 -0.543 -1.003) 1.152 2.175 ( 0.160 0.543 -1.003) 1.152 2.314 ( -0.844 -1.896 -1.020) 2.312 2.314 ( -0.844 1.896 -1.020) 2.312 2.449 ( -0.894 -2.342 1.274) 2.812 2.449 ( -0.894 2.342 1.274) 2.812 3.459 ( -0.133 -1.017 0.168) 1.039 3.459 ( -0.133 1.017 0.168) 1.039 3.992 ( 1.198 -11.217 0.444) 11.289 3.992 ( 1.198 11.217 0.444) 11.289 4.173 ( 1.551 -4.885 -4.315) 6.700 4.173 ( 1.551 4.885 -4.315) 6.700 4.599 ( -0.823 -4.016 4.181) 5.855 4.599 ( -0.823 4.016 4.181) 5.855 4.989 ( 0.239 -4.341 -0.807) 4.422 4.989 ( 0.239 4.341 -0.807) 4.422 5.298 ( 1.104 -1.529 -2.105) 2.826 5.298 ( 1.104 1.529 -2.105) 2.826 5.425 ( -4.799 -3.230 4.865) 7.559 5.425 ( -4.799 3.230 4.865) 7.559 5.986 ( 0.603 -7.627 0.041) 7.651 5.986 ( 0.603 7.627 0.041) 7.651 6.327 ( -10.089 -5.350 -13.928) 18.011 6.327 ( -10.089 5.350 -13.928) 18.011 6.575 ( 0.584 -17.902 -2.107) 18.035 6.575 ( 0.584 17.902 -2.107) 18.035 7.122 ( 1.535 -1.182 2.789) 3.395 7.122 ( 1.535 1.182 2.789) 3.395 7.383 ( 4.831 -3.163 6.675) 8.827 7.383 ( 4.831 3.163 6.675) 8.827 8.220 ( 0.119 -0.465 0.033) 0.481 8.220 ( 0.119 0.465 0.033) 0.481 ======================= Grid point 90 (51/66) ======================= q-point: ( 0.43 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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| 0.798 ( 1.251 -2.962 2.125) 3.854 0.798 ( 1.251 2.962 2.125) 3.854 0.890 ( 3.357 -4.856 1.725) 6.150 0.890 ( 3.357 4.856 1.725) 6.150 1.075 ( 1.650 -3.141 -0.075) 3.549 1.075 ( 1.650 3.141 -0.075) 3.549 1.115 ( -1.144 -0.415 -3.164) 3.390 1.115 ( -1.144 0.415 -3.164) 3.390 1.201 ( -1.670 -1.474 3.057) 3.782 1.201 ( -1.670 1.474 3.057) 3.782 1.249 ( -0.857 -1.278 -0.262) 1.560 1.249 ( -0.857 1.278 -0.262) 1.560 1.336 ( 0.719 -2.563 0.403) 2.692 1.336 ( 0.719 2.563 0.403) 2.692 1.436 ( 1.142 -0.690 -2.208) 2.579 1.436 ( 1.142 0.690 -2.208) 2.579 1.578 ( -2.070 -1.152 -0.417) 2.405 1.578 ( -2.070 1.152 -0.417) 2.405 1.596 ( 1.011 -3.046 -2.318) 3.959 1.596 ( 1.011 3.046 -2.318) 3.959 1.680 ( -0.769 -2.804 -1.936) 3.493 1.680 ( -0.769 2.804 -1.936) 3.493 1.880 ( 0.008 -2.769 2.041) 3.440 1.880 ( 0.008 2.769 2.041) 3.440 2.020 ( 0.188 -3.211 -1.252) 3.452 2.020 ( 0.188 3.211 -1.252) 3.452 2.148 ( -0.057 -0.473 0.753) 0.891 2.148 ( -0.057 0.473 0.753) 0.891 2.216 ( 2.109 -4.797 -0.090) 5.241 2.216 ( 2.109 4.797 -0.090) 5.241 2.298 ( -0.742 -3.346 -0.596) 3.478 2.298 ( -0.742 3.346 -0.596) 3.478 2.421 ( -0.961 -2.287 1.013) 2.680 2.421 ( -0.961 2.287 1.013) 2.680 3.455 ( -0.216 -2.040 0.380) 2.086 3.455 ( -0.216 2.040 0.380) 2.086 4.014 ( 0.825 -11.647 0.364) 11.681 4.014 ( 0.825 11.647 0.364) 11.681 4.195 ( 0.946 -3.706 -5.518) 6.714 4.195 ( 0.946 3.706 -5.518) 6.714 4.597 ( 0.540 -5.340 2.686) 6.002 4.597 ( 0.540 5.340 2.686) 6.002 4.997 ( 0.518 -6.220 -0.277) 6.248 4.997 ( 0.518 6.220 -0.277) 6.248 5.321 ( 1.659 -2.436 -0.867) 3.072 5.321 ( 1.659 2.436 -0.867) 3.072 5.392 ( 0.913 -3.034 2.935) 4.319 5.392 ( 0.913 3.034 2.935) 4.319 5.955 ( -5.126 -3.437 -6.753) 9.149 5.955 ( -5.126 3.437 -6.753) 9.149 6.132 ( -5.890 -4.664 -8.202) 11.123 6.132 ( -5.890 4.664 -8.202) 11.123 6.578 ( -0.006 -20.434 -0.837) 20.451 6.578 ( -0.006 20.434 -0.837) 20.451 7.128 ( -1.335 -0.274 2.948) 3.247 7.128 ( -1.335 0.274 2.948) 3.247 7.490 ( 4.865 -0.321 8.092) 9.447 7.490 ( 4.865 0.321 8.092) 9.447 8.221 ( -0.015 -0.334 0.069) 0.342 8.221 ( -0.015 0.334 0.069) 0.342 ======================= Grid point 92 (52/66) ======================= q-point: (-0.43 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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| 0.795 ( -1.581 -2.519 2.471) 3.866 0.795 ( -1.581 2.519 2.471) 3.866 0.917 ( -1.309 -1.609 1.764) 2.723 0.917 ( -1.309 1.609 1.764) 2.723 1.056 ( -3.172 -2.123 -2.573) 4.603 1.056 ( -3.172 2.123 -2.573) 4.603 1.078 ( -1.672 -1.182 1.346) 2.451 1.078 ( -1.672 1.182 1.346) 2.451 1.178 ( -0.059 -1.144 0.603) 1.294 1.178 ( -0.059 1.144 0.603) 1.294 1.248 ( 0.305 -2.481 0.990) 2.689 1.248 ( 0.305 2.481 0.990) 2.689 1.370 ( 1.661 -1.263 0.371) 2.120 1.370 ( 1.661 1.263 0.371) 2.120 1.444 ( -0.617 -0.957 -2.734) 2.962 1.444 ( -0.617 0.957 -2.734) 2.962 1.568 ( 1.313 -0.459 -0.528) 1.488 1.568 ( 1.313 0.459 -0.528) 1.488 1.620 ( 1.575 -2.409 -2.080) 3.551 1.620 ( 1.575 2.409 -2.080) 3.551 1.679 ( 0.859 -2.544 -2.154) 3.442 1.679 ( 0.859 2.544 -2.154) 3.442 1.886 ( 0.501 -2.971 1.944) 3.586 1.886 ( 0.501 2.971 1.944) 3.586 2.014 ( -0.716 -2.530 -1.962) 3.281 2.014 ( -0.716 2.530 -1.962) 3.281 2.145 ( -0.419 -0.795 1.285) 1.568 2.145 ( -0.419 0.795 1.285) 1.568 2.227 ( -0.673 -4.350 -0.336) 4.414 2.227 ( -0.673 4.350 -0.336) 4.414 2.276 ( -0.950 -2.957 0.245) 3.115 2.276 ( -0.950 2.957 0.245) 3.115 2.445 ( 2.751 -2.251 0.022) 3.555 2.445 ( 2.751 2.251 0.022) 3.555 3.452 ( -0.072 -2.419 0.460) 2.464 3.452 ( -0.072 2.419 0.460) 2.464 4.018 ( -0.610 -12.948 0.408) 12.968 4.018 ( -0.610 12.948 0.408) 12.968 4.206 ( 0.525 -1.455 -5.626) 5.835 4.206 ( 0.525 1.455 -5.626) 5.835 4.626 ( 1.947 -6.873 1.562) 7.312 4.626 ( 1.947 6.873 1.562) 7.312 5.003 ( -0.047 -6.839 -0.519) 6.859 5.003 ( -0.047 6.839 -0.519) 6.859 5.396 ( 6.366 -4.159 -1.236) 7.704 5.396 ( 6.366 4.159 -1.236) 7.704 5.436 ( 2.634 -4.819 2.553) 6.056 5.436 ( 2.634 4.819 2.553) 6.056 5.793 ( -7.565 -1.660 -10.006) 12.653 5.793 ( -7.565 1.660 -10.006) 12.653 6.085 ( -0.391 -0.835 -0.950) 1.324 6.085 ( -0.391 0.835 -0.950) 1.324 6.574 ( -0.380 -21.632 -0.519) 21.642 6.574 ( -0.380 21.632 -0.519) 21.642 7.076 ( -3.811 -0.888 4.870) 6.247 7.076 ( -3.811 0.888 4.870) 6.247 7.574 ( 2.743 -0.781 4.352) 5.203 7.574 ( 2.743 0.781 4.352) 5.203 8.220 ( -0.116 -0.298 0.128) 0.345 8.220 ( -0.116 0.298 0.128) 0.345 ======================= Grid point 94 (53/66) ======================= q-point: (-0.29 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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| 0.744 ( -3.523 -2.188 3.710) 5.565 0.744 ( -3.523 2.188 3.710) 5.565 0.847 ( -4.821 -4.213 3.548) 7.320 0.847 ( -4.821 4.213 3.548) 7.320 0.979 ( -4.008 -1.906 -1.479) 4.678 0.979 ( -4.008 1.906 -1.479) 4.678 1.050 ( -1.292 -1.826 -1.101) 2.493 1.050 ( -1.292 1.826 -1.101) 2.493 1.194 ( 0.993 -1.550 1.052) 2.120 1.194 ( 0.993 1.550 1.052) 2.120 1.252 ( 0.307 -0.621 0.347) 0.775 1.252 ( 0.307 0.621 0.347) 0.775 1.382 ( -0.456 -2.006 -0.072) 2.058 1.382 ( -0.456 2.006 -0.072) 2.058 1.428 ( -0.138 -1.294 -1.991) 2.378 1.428 ( -0.138 1.294 -1.991) 2.378 1.600 ( 1.247 -2.452 -1.932) 3.361 1.600 ( 1.247 2.452 -1.932) 3.361 1.646 ( 0.717 -1.336 0.354) 1.557 1.646 ( 0.717 1.336 0.354) 1.557 1.724 ( 3.625 -1.754 -1.535) 4.310 1.724 ( 3.625 1.754 -1.535) 4.310 1.900 ( 0.279 -3.697 2.720) 4.598 1.900 ( 0.279 3.697 2.720) 4.598 1.994 ( -0.516 -2.044 -1.685) 2.698 1.994 ( -0.516 2.044 -1.685) 2.698 2.141 ( 0.048 -1.470 0.760) 1.655 2.141 ( 0.048 1.470 0.760) 1.655 2.209 ( -0.571 -3.167 -0.346) 3.237 2.209 ( -0.571 3.167 -0.346) 3.237 2.276 ( 0.718 -0.351 -0.503) 0.944 2.276 ( 0.718 0.351 -0.503) 0.944 2.490 ( 1.095 -2.113 -0.325) 2.402 2.490 ( 1.095 2.113 -0.325) 2.402 3.453 ( 0.094 -1.948 0.370) 1.985 3.453 ( 0.094 1.948 0.370) 1.985 3.991 ( -1.915 -13.346 0.209) 13.484 3.991 ( -1.915 13.346 0.209) 13.484 4.205 ( -0.375 -0.267 -4.391) 4.416 4.205 ( -0.375 0.267 -4.391) 4.416 4.663 ( 1.275 -6.510 1.913) 6.904 4.663 ( 1.275 6.510 1.913) 6.904 4.993 ( -0.669 -5.638 -1.021) 5.768 4.993 ( -0.669 5.638 -1.021) 5.768 5.438 ( -2.340 -5.525 -4.820) 7.697 5.438 ( -2.340 5.525 -4.820) 7.697 5.592 ( 10.777 -3.318 -0.518) 11.288 5.592 ( 10.777 3.318 -0.518) 11.288 5.724 ( 2.768 -1.050 1.151) 3.176 5.724 ( 2.768 1.050 1.151) 3.176 6.085 ( 0.379 -3.040 -0.059) 3.064 6.085 ( 0.379 3.040 -0.059) 3.064 6.559 ( -1.064 -21.656 -0.852) 21.699 6.559 ( -1.064 21.656 -0.852) 21.699 6.997 ( -3.774 -3.592 5.691) 7.716 6.997 ( -3.774 3.592 5.691) 7.716 7.595 ( -1.055 -0.554 -0.824) 1.449 7.595 ( -1.055 0.554 -0.824) 1.449 8.217 ( -0.167 -0.445 0.194) 0.513 8.217 ( -0.167 0.445 0.194) 0.513 ======================= Grid point 96 (54/66) ======================= q-point: (-0.14 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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| 0.666 ( -3.831 -2.748 4.946) 6.833 0.666 ( -3.831 2.748 4.946) 6.833 0.770 ( -2.619 -2.902 4.526) 5.981 0.770 ( -2.619 2.902 4.526) 5.981 0.896 ( -3.923 -3.423 -0.818) 5.270 0.896 ( -3.923 3.423 -0.818) 5.270 1.026 ( -0.508 -3.573 -3.732) 5.191 1.026 ( -0.508 3.573 -3.732) 5.191 1.212 ( 0.796 -2.830 2.811) 4.068 1.212 ( 0.796 2.830 2.811) 4.068 1.267 ( 0.921 -1.157 -1.475) 2.089 1.267 ( 0.921 1.157 -1.475) 2.089 1.363 ( -0.772 -3.868 1.263) 4.142 1.363 ( -0.772 3.868 1.263) 4.142 1.438 ( 0.761 -0.680 -1.036) 1.454 1.438 ( 0.761 0.680 -1.036) 1.454 1.605 ( -0.494 -2.507 -2.216) 3.382 1.605 ( -0.494 2.507 -2.216) 3.382 1.655 ( 0.196 -2.807 -0.583) 2.874 1.655 ( 0.196 2.807 -0.583) 2.874 1.795 ( 2.806 -1.723 -0.029) 3.293 1.795 ( 2.806 1.723 -0.029) 3.293 1.897 ( -0.115 -1.959 3.384) 3.912 1.897 ( -0.115 1.959 3.384) 3.912 2.004 ( 0.955 -0.407 -1.087) 1.503 2.004 ( 0.955 0.407 -1.087) 1.503 2.132 ( -1.070 -0.476 0.322) 1.215 2.132 ( -1.070 0.476 0.322) 1.215 2.223 ( 1.540 -1.766 -1.149) 2.610 2.223 ( 1.540 1.766 -1.149) 2.610 2.296 ( 1.534 -1.426 -0.101) 2.097 2.296 ( 1.534 1.426 -0.101) 2.097 2.480 ( -1.939 -1.242 -0.420) 2.341 2.480 ( -1.939 1.242 -0.420) 2.341 3.455 ( 0.108 -1.154 0.349) 1.211 3.455 ( 0.108 1.154 0.349) 1.211 3.951 ( -1.711 -13.195 -0.245) 13.308 3.951 ( -1.711 13.195 -0.245) 13.308 4.186 ( -1.173 -1.464 -2.603) 3.209 4.186 ( -1.173 1.464 -2.603) 3.209 4.672 ( -0.552 -3.708 3.443) 5.090 4.672 ( -0.552 3.708 3.443) 5.090 4.983 ( -0.210 -4.508 -1.673) 4.813 4.983 ( -0.210 4.508 -1.673) 4.813 5.362 ( -3.655 -4.176 -6.790) 8.770 5.362 ( -3.655 4.176 -6.790) 8.770 5.719 ( 2.336 -3.921 7.801) 9.038 5.719 ( 2.336 3.921 7.801) 9.038 5.909 ( 9.269 -4.278 0.305) 10.213 5.909 ( 9.269 4.278 0.305) 10.213 6.123 ( 5.649 -2.031 0.240) 6.008 6.123 ( 5.649 2.031 0.240) 6.008 6.538 ( -0.559 -20.124 -2.677) 20.309 6.538 ( -0.559 20.124 -2.677) 20.309 6.957 ( 0.032 -7.133 5.531) 9.026 6.957 ( 0.032 7.133 5.531) 9.026 7.526 ( -5.491 -0.512 -5.383) 7.707 7.526 ( -5.491 0.512 -5.383) 7.707 8.214 ( -0.145 -0.442 0.144) 0.487 8.214 ( -0.145 0.442 0.144) 0.487 ======================= Grid point 105 (55/66) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( -0.000 0.000 0.000) 0.000 0.557 ( 0.000 0.000 0.000) 0.000 0.812 ( 0.000 0.000 0.000) 0.000 0.862 ( -0.000 0.000 0.000) 0.000 0.907 ( 0.000 0.000 0.000) 0.000 0.971 ( -0.000 0.000 -0.000) 0.000 0.989 ( -0.000 0.000 0.000) 0.000 1.100 ( 0.000 0.000 0.000) 0.000 1.191 ( -0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.250 ( -0.000 0.000 0.000) 0.000 1.260 ( -0.000 0.000 0.000) 0.000 1.329 ( 0.000 0.000 0.000) 0.000 1.349 ( 0.000 0.000 0.000) 0.000 1.389 ( -0.000 0.000 0.000) 0.000 1.400 ( 0.000 0.000 0.000) 0.000 1.448 ( -0.000 0.000 -0.000) 0.000 1.526 ( 0.000 0.000 0.000) 0.000 1.637 ( -0.000 0.000 0.000) 0.000 1.784 ( 0.000 0.000 0.000) 0.000 1.820 ( -0.000 0.000 0.000) 0.000 1.893 ( -0.000 0.000 0.000) 0.000 1.899 ( -0.000 0.000 -0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 2.042 ( -0.000 0.000 0.000) 0.000 2.046 ( -0.000 0.000 0.000) 0.000 2.064 ( -0.000 0.000 0.000) 0.000 2.166 ( -0.000 0.000 0.000) 0.000 2.172 ( 0.000 0.000 -0.000) 0.000 2.232 ( -0.000 0.000 0.000) 0.000 2.329 ( 0.000 0.000 0.000) 0.000 2.361 ( -0.000 0.000 0.000) 0.000 2.393 ( -0.000 0.000 0.000) 0.000 2.477 ( -0.000 0.000 0.000) 0.000 3.438 ( -0.000 0.000 0.000) 0.000 3.445 ( -0.000 0.000 0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 4.101 ( -0.000 0.000 0.000) 0.000 4.162 ( -0.000 0.000 0.000) 0.000 4.271 ( 0.000 0.000 0.000) 0.000 4.689 ( -0.000 0.000 0.000) 0.000 4.831 ( 0.000 0.000 0.000) 0.000 4.843 ( -0.000 0.000 0.000) 0.000 5.201 ( -0.000 0.000 0.000) 0.000 5.282 ( 0.000 0.000 0.000) 0.000 5.307 ( -0.000 0.000 -0.000) 0.000 5.374 ( -0.000 0.000 0.000) 0.000 5.638 ( 0.000 0.000 0.000) 0.000 5.811 ( 0.000 0.000 0.000) 0.000 5.933 ( 0.000 0.000 0.000) 0.000 6.196 ( -0.000 0.000 0.000) 0.000 6.268 ( 0.000 0.000 0.000) 0.000 6.337 ( -0.000 0.000 -0.000) 0.000 7.007 ( -0.000 0.000 0.000) 0.000 7.025 ( -0.000 0.000 -0.000) 0.000 7.145 ( 0.000 0.000 0.000) 0.000 7.274 ( -0.000 0.000 0.000) 0.000 7.562 ( 0.000 0.000 0.000) 0.000 8.199 ( -0.000 0.000 0.000) 0.000 8.231 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 107 (56/66) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 2.532 0.000 -1.570) 2.980 0.659 ( 8.045 0.000 3.446) 8.752 0.780 ( -2.187 0.000 -1.705) 2.773 0.800 ( -1.593 0.000 -6.596) 6.786 0.893 ( 1.120 0.000 -6.343) 6.442 1.058 ( 5.221 0.000 7.252) 8.936 1.064 ( 3.497 0.000 -1.322) 3.738 1.137 ( 2.951 0.000 -0.458) 2.986 1.202 ( -1.940 0.000 -1.319) 2.346 1.208 ( 1.370 0.000 -1.489) 2.023 1.245 ( -0.265 0.000 3.743) 3.752 1.268 ( 1.013 0.000 2.930) 3.100 1.327 ( -0.152 0.000 0.627) 0.645 1.342 ( -0.569 0.000 2.896) 2.951 1.369 ( -1.503 0.000 -1.462) 2.097 1.386 ( -1.136 0.000 -0.540) 1.258 1.426 ( -0.842 0.000 0.467) 0.963 1.562 ( 2.158 0.000 -1.267) 2.503 1.638 ( 0.063 0.000 -0.019) 0.066 1.756 ( -2.214 0.000 -0.030) 2.214 1.758 ( -5.270 0.000 -0.198) 5.273 1.819 ( -3.272 0.000 -1.299) 3.520 1.904 ( 0.354 0.000 1.330) 1.376 2.023 ( -2.282 0.000 -0.179) 2.289 2.025 ( 0.996 0.000 0.502) 1.116 2.057 ( -0.441 0.000 -1.345) 1.416 2.074 ( 6.056 0.000 0.076) 6.056 2.153 ( -0.033 0.000 0.492) 0.494 2.186 ( -3.944 0.000 -1.319) 4.158 2.198 ( 1.217 0.000 0.247) 1.241 2.333 ( 0.070 0.000 2.226) 2.227 2.355 ( -3.420 0.000 1.426) 3.705 2.367 ( 0.777 0.000 -1.071) 1.323 2.486 ( 0.801 0.000 0.597) 0.999 3.431 ( -0.697 0.000 0.023) 0.698 3.438 ( -0.936 0.000 -0.980) 1.355 3.478 ( 0.827 0.000 0.631) 1.040 4.104 ( 0.137 0.000 2.648) 2.652 4.146 ( -1.503 0.000 1.430) 2.075 4.279 ( 0.571 0.000 -1.246) 1.371 4.647 ( -3.203 0.000 0.333) 3.221 4.844 ( 0.095 0.000 -0.088) 0.130 4.854 ( 1.050 0.000 2.174) 2.414 5.215 ( 1.287 0.000 0.685) 1.458 5.264 ( -0.665 0.000 -4.127) 4.181 5.344 ( 2.499 0.000 5.485) 6.027 5.379 ( -1.848 0.000 10.725) 10.883 5.645 ( 2.703 0.000 -6.037) 6.615 5.768 ( -3.355 0.000 -0.464) 3.387 5.818 ( -8.568 0.000 8.019) 11.735 6.186 ( -3.460 0.000 -13.191) 13.637 6.204 ( -6.524 0.000 -9.591) 11.599 6.306 ( -1.500 0.000 -2.227) 2.685 6.962 ( 0.421 0.000 -9.822) 9.831 7.002 ( 0.782 0.000 -2.932) 3.035 7.322 ( 10.621 0.000 11.365) 15.556 7.324 ( 2.548 0.000 4.296) 4.994 7.545 ( -0.826 0.000 0.575) 1.006 8.201 ( 0.205 0.000 -0.167) 0.264 8.239 ( 0.515 0.000 0.094) 0.524 ======================= Grid point 108 (57/66) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 2.140 0.000 -0.558) 2.211 0.750 ( 2.735 0.000 1.414) 3.079 0.773 ( 2.169 0.000 -3.152) 3.826 0.897 ( 8.245 0.000 -4.457) 9.373 0.928 ( 2.153 0.000 -3.952) 4.500 1.075 ( -2.176 0.000 0.116) 2.179 1.151 ( -1.539 0.000 -3.238) 3.585 1.152 ( 3.303 0.000 4.310) 5.430 1.196 ( 1.705 0.000 -1.875) 2.534 1.222 ( 0.127 0.000 1.062) 1.070 1.267 ( 1.973 0.000 2.556) 3.229 1.299 ( 1.403 0.000 2.749) 3.087 1.333 ( -0.850 0.000 2.867) 2.990 1.335 ( 1.312 0.000 1.351) 1.883 1.349 ( 0.144 0.000 -0.599) 0.616 1.367 ( -0.392 0.000 -0.536) 0.664 1.441 ( 2.208 0.000 1.325) 2.575 1.588 ( 0.485 0.000 -1.268) 1.358 1.637 ( -1.528 0.000 -1.011) 1.832 1.645 ( -4.546 0.000 0.659) 4.594 1.706 ( -2.694 0.000 0.636) 2.768 1.745 ( -3.892 0.000 -1.733) 4.260 1.889 ( -1.918 0.000 0.857) 2.101 1.967 ( -2.722 0.000 -0.549) 2.777 1.989 ( -4.159 0.000 1.909) 4.576 2.058 ( 0.707 0.000 -0.540) 0.890 2.101 ( -2.485 0.000 -3.500) 4.292 2.163 ( 0.839 0.000 0.491) 0.972 2.213 ( 0.053 0.000 0.814) 0.816 2.222 ( 6.595 0.000 1.099) 6.686 2.281 ( -3.356 0.000 0.649) 3.419 2.334 ( 0.085 0.000 1.203) 1.206 2.386 ( 0.813 0.000 -0.387) 0.901 2.511 ( 1.550 0.000 1.332) 2.043 3.408 ( -1.753 0.000 -1.064) 2.051 3.411 ( -1.183 0.000 0.073) 1.185 3.503 ( 1.422 0.000 0.524) 1.516 4.109 ( 0.143 0.000 3.569) 3.572 4.110 ( -1.880 0.000 1.818) 2.615 4.284 ( -0.007 0.000 -1.174) 1.174 4.588 ( -2.348 0.000 0.519) 2.404 4.846 ( 0.077 0.000 -0.085) 0.115 4.847 ( -2.092 0.000 1.663) 2.673 5.243 ( 0.423 0.000 0.534) 0.682 5.265 ( 1.905 0.000 -3.575) 4.051 5.291 ( -5.726 0.000 7.068) 9.096 5.396 ( 1.669 0.000 6.674) 6.879 5.677 ( -4.705 0.000 7.523) 8.873 5.701 ( -1.838 0.000 0.889) 2.042 5.745 ( 3.698 0.000 -8.003) 8.816 6.027 ( -9.830 0.000 -15.191) 18.094 6.071 ( -3.134 0.000 -8.669) 9.218 6.273 ( -2.176 0.000 0.123) 2.179 7.035 ( 5.523 0.000 -5.875) 8.064 7.037 ( 2.271 0.000 -2.448) 3.339 7.325 ( -2.081 0.000 1.447) 2.535 7.519 ( 7.736 0.000 7.796) 10.983 7.562 ( 1.987 0.000 2.748) 3.391 8.206 ( 0.281 0.000 -0.184) 0.336 8.244 ( 0.037 0.000 0.085) 0.093 ======================= Grid point 109 (58/66) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 0.553 0.000 0.061) 0.556 0.824 ( 3.471 0.000 -0.985) 3.608 0.834 ( 2.532 0.000 -1.337) 2.863 0.960 ( 1.020 0.000 -1.621) 1.915 0.989 ( 0.229 0.000 2.282) 2.294 1.054 ( 1.144 0.000 -1.096) 1.584 1.088 ( -3.117 0.000 -2.817) 4.201 1.195 ( 1.192 0.000 -1.292) 1.758 1.220 ( -0.596 0.000 3.835) 3.881 1.238 ( 1.673 0.000 -1.018) 1.958 1.311 ( 1.911 0.000 0.725) 2.044 1.323 ( 0.690 0.000 -0.746) 1.016 1.326 ( -0.052 0.000 2.749) 2.749 1.351 ( -0.120 0.000 -0.363) 0.382 1.355 ( 0.225 0.000 0.062) 0.234 1.406 ( 3.921 0.000 1.699) 4.273 1.490 ( 1.989 0.000 0.613) 2.082 1.520 ( -5.656 0.000 -1.019) 5.747 1.580 ( -1.214 0.000 -0.066) 1.216 1.637 ( 0.074 0.000 0.088) 0.115 1.658 ( -1.451 0.000 0.426) 1.512 1.673 ( -2.705 0.000 -1.019) 2.891 1.850 ( -1.274 0.000 0.009) 1.274 1.907 ( -2.654 0.000 0.857) 2.789 1.929 ( -0.899 0.000 -0.447) 1.004 2.071 ( -0.665 0.000 -1.301) 1.461 2.075 ( 0.580 0.000 0.194) 0.612 2.182 ( 0.834 0.000 0.421) 0.934 2.202 ( -0.860 0.000 0.187) 0.880 2.238 ( -0.902 0.000 0.048) 0.904 2.332 ( 3.819 0.000 0.777) 3.897 2.339 ( 0.230 0.000 0.195) 0.301 2.388 ( -0.816 0.000 -0.347) 0.887 2.540 ( 0.953 0.000 0.678) 1.169 3.378 ( -0.904 0.000 -0.446) 1.008 3.391 ( -0.664 0.000 0.049) 0.666 3.526 ( 0.672 0.000 0.160) 0.690 4.082 ( -0.834 0.000 0.816) 1.167 4.113 ( 0.075 0.000 1.742) 1.744 4.283 ( -0.000 0.000 -0.298) 0.298 4.559 ( -0.590 0.000 -0.168) 0.614 4.790 ( -2.473 0.000 0.828) 2.608 4.847 ( 0.022 0.000 -0.031) 0.038 5.210 ( -2.175 0.000 1.713) 2.769 5.242 ( -0.069 0.000 -0.342) 0.349 5.318 ( 2.751 0.000 -2.701) 3.855 5.395 ( -1.878 0.000 5.035) 5.374 5.675 ( 3.896 0.000 9.001) 9.808 5.689 ( 0.958 0.000 1.100) 1.458 5.737 ( -2.726 0.000 -4.935) 5.638 5.821 ( -8.786 0.000 -12.722) 15.461 6.109 ( 5.071 0.000 -2.963) 5.874 6.212 ( -3.930 0.000 1.234) 4.119 7.071 ( 0.992 0.000 -0.872) 1.321 7.121 ( 2.541 0.000 -1.982) 3.222 7.285 ( -1.267 0.000 0.343) 1.313 7.598 ( 1.008 0.000 1.300) 1.645 7.630 ( 2.767 0.000 2.728) 3.886 8.210 ( 0.065 0.000 -0.059) 0.088 8.244 ( -0.023 0.000 -0.003) 0.023 ======================= Grid point 113 (59/66) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -0.000 3.753 0.000) 3.753 0.644 ( -0.000 6.539 0.000) 6.539 0.826 ( 0.000 -2.744 0.000) 2.744 0.832 ( 0.000 -0.841 -0.000) 0.841 0.843 ( -0.000 -4.329 0.000) 4.329 0.883 ( 0.000 0.920 0.000) 0.920 0.975 ( -0.000 -7.085 0.000) 7.085 1.101 ( -0.000 -4.143 0.000) 4.143 1.194 ( 0.000 5.063 0.000) 5.063 1.252 ( 0.000 0.825 0.000) 0.825 1.267 ( -0.000 -0.196 0.000) 0.196 1.313 ( 0.000 -1.451 -0.000) 1.451 1.316 ( -0.000 0.070 0.000) 0.070 1.332 ( 0.000 4.864 0.000) 4.864 1.391 ( 0.000 2.664 0.000) 2.664 1.430 ( 0.000 0.303 0.000) 0.303 1.486 ( 0.000 3.671 0.000) 3.671 1.575 ( 0.000 2.956 0.000) 2.956 1.625 ( -0.000 -1.606 0.000) 1.606 1.771 ( -0.000 -4.788 0.000) 4.788 1.786 ( 0.000 0.749 0.000) 0.749 1.872 ( 0.000 -0.777 0.000) 0.777 1.927 ( -0.000 1.069 0.000) 1.069 1.958 ( -0.000 1.814 0.000) 1.814 2.001 ( 0.000 -2.725 0.000) 2.725 2.022 ( -0.000 -1.634 0.000) 1.634 2.087 ( -0.000 1.561 0.000) 1.561 2.136 ( -0.000 -1.731 0.000) 1.731 2.176 ( 0.000 0.663 0.000) 0.663 2.240 ( -0.000 -0.411 0.000) 0.411 2.327 ( -0.000 0.651 0.000) 0.651 2.375 ( 0.000 0.645 0.000) 0.645 2.407 ( -0.000 0.888 0.000) 0.888 2.448 ( -0.000 -1.995 0.000) 1.995 3.451 ( -0.000 0.467 0.000) 0.467 3.462 ( 0.000 0.241 0.000) 0.241 3.607 ( -0.000 12.587 0.000) 12.587 4.115 ( -0.000 1.132 0.000) 1.132 4.140 ( 0.000 -3.148 0.000) 3.148 4.213 ( -0.000 -4.683 0.000) 4.683 4.682 ( -0.000 0.056 0.000) 0.056 4.769 ( 0.000 -4.111 0.000) 4.111 4.884 ( -0.000 2.884 0.000) 2.884 5.074 ( -0.000 -6.132 0.000) 6.132 5.251 ( 0.000 -1.162 0.000) 1.162 5.271 ( -0.000 -0.969 -0.000) 0.969 5.622 ( -0.000 13.349 0.000) 13.349 5.848 ( -0.000 3.074 0.000) 3.074 5.875 ( 0.000 10.433 -0.000) 10.433 5.958 ( 0.000 9.141 0.000) 9.141 6.188 ( 0.000 -7.566 0.000) 7.566 6.219 ( -0.000 1.779 0.000) 1.779 6.320 ( 0.000 -0.278 -0.000) 0.278 6.872 ( -0.000 -10.843 0.000) 10.843 7.068 ( -0.000 1.933 -0.000) 1.933 7.174 ( 0.000 2.580 0.000) 2.580 7.222 ( -0.000 -4.007 0.000) 4.007 7.441 ( 0.000 -8.893 0.000) 8.893 8.203 ( -0.000 0.332 0.000) 0.332 8.225 ( -0.000 -0.458 0.000) 0.458 ======================= Grid point 115 (60/66) ======================= q-point: ( 0.14 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 3.361 4.233 0.326) 5.415 0.708 ( 5.049 4.544 2.504) 7.240 0.752 ( 0.394 -0.385 -4.873) 4.904 0.814 ( -0.635 -0.353 0.394) 0.826 0.908 ( 2.796 -0.251 -4.393) 5.213 0.978 ( 6.161 -2.591 2.427) 7.110 0.991 ( 1.597 -6.498 1.094) 6.780 1.105 ( 0.521 -4.597 -1.228) 4.787 1.199 ( 0.188 4.373 -2.704) 5.145 1.244 ( -0.601 -0.322 -0.582) 0.896 1.277 ( 0.606 0.702 2.913) 3.057 1.287 ( -0.660 -1.063 0.248) 1.276 1.321 ( -0.483 -1.377 -1.454) 2.060 1.352 ( 0.231 4.396 1.391) 4.616 1.385 ( -0.067 3.106 1.062) 3.284 1.417 ( -0.558 1.501 0.568) 1.699 1.482 ( -0.417 3.706 0.573) 3.773 1.575 ( 0.021 1.734 -0.199) 1.746 1.629 ( 0.334 -1.475 0.561) 1.613 1.729 ( -2.212 -2.233 -1.607) 3.530 1.800 ( -2.235 -1.384 0.579) 2.692 1.807 ( -3.562 2.036 -0.090) 4.104 1.911 ( -0.964 0.941 0.309) 1.382 1.978 ( -1.883 -1.840 -1.268) 2.923 1.996 ( 0.349 -1.879 1.485) 2.420 2.019 ( 0.967 -2.671 -0.660) 2.917 2.114 ( 2.259 1.082 0.749) 2.614 2.137 ( 0.565 -0.582 -0.142) 0.824 2.177 ( -0.652 0.235 -0.425) 0.813 2.214 ( -1.879 -0.140 0.979) 2.123 2.320 ( -1.886 -0.930 -0.569) 2.179 2.331 ( -0.820 -0.731 0.136) 1.107 2.414 ( 0.001 2.636 0.827) 2.762 2.481 ( 1.964 -0.354 0.925) 2.199 3.445 ( -0.712 0.670 -0.780) 1.251 3.467 ( 0.566 0.008 0.536) 0.779 3.611 ( 0.417 13.558 -0.159) 13.565 4.111 ( -0.184 0.429 2.422) 2.466 4.149 ( -0.127 -0.331 0.262) 0.441 4.214 ( 0.602 -5.826 -0.470) 5.876 4.652 ( -2.556 0.743 0.515) 2.711 4.775 ( 0.241 -4.092 3.367) 5.304 4.896 ( 0.804 2.304 -1.210) 2.724 5.089 ( 1.460 -6.393 0.837) 6.611 5.254 ( 0.679 0.007 -2.061) 2.170 5.301 ( 2.443 -2.063 4.862) 5.820 5.588 ( -5.763 10.064 8.874) 14.602 5.734 ( -6.888 2.982 1.255) 7.610 5.820 ( -3.847 2.781 3.065) 5.651 5.944 ( -1.341 15.611 -3.164) 15.985 6.139 ( -4.377 -4.719 -8.962) 11.034 6.241 ( -1.579 2.673 -7.196) 7.837 6.261 ( -3.589 -1.794 -8.079) 9.020 6.893 ( 2.652 -9.582 -2.287) 10.202 6.998 ( -0.360 1.992 -7.586) 7.851 7.223 ( -0.346 -7.275 0.274) 7.288 7.343 ( 9.627 1.179 10.607) 14.372 7.476 ( 3.100 -4.620 3.199) 6.418 8.204 ( 0.191 0.341 -0.112) 0.407 8.231 ( 0.389 -0.608 0.014) 0.722 ======================= Grid point 116 (61/66) ======================= q-point: ( 0.29 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 1.636 4.474 0.182) 4.767 0.751 ( 3.671 2.321 0.922) 4.440 0.822 ( 2.007 1.037 -0.481) 2.310 0.905 ( 8.195 1.397 -2.630) 8.720 0.954 ( 1.680 1.041 -4.614) 5.019 1.023 ( 0.922 -3.903 2.003) 4.483 1.077 ( 3.512 -3.386 0.797) 4.943 1.131 ( 1.505 -3.298 -1.394) 3.884 1.187 ( -0.627 2.274 -2.355) 3.334 1.237 ( 0.039 -2.105 -1.906) 2.840 1.285 ( -0.152 1.341 3.302) 3.567 1.287 ( -0.305 -0.326 1.587) 1.649 1.312 ( 0.538 -1.183 -0.636) 1.446 1.339 ( -0.370 1.790 1.670) 2.476 1.377 ( 0.121 1.820 0.969) 2.065 1.431 ( 0.571 2.153 0.285) 2.246 1.476 ( -0.103 3.037 0.474) 3.076 1.579 ( 0.367 1.375 0.756) 1.612 1.633 ( -0.233 -1.264 0.753) 1.489 1.680 ( -3.765 -0.060 -1.705) 4.133 1.697 ( -4.246 0.733 -0.849) 4.392 1.746 ( -4.330 -1.555 1.417) 4.814 1.881 ( -1.782 1.146 0.063) 2.120 1.931 ( -1.693 -0.507 -0.491) 1.834 1.996 ( -0.990 -1.564 1.655) 2.483 2.048 ( 1.675 -2.146 -1.190) 2.971 2.106 ( -1.720 1.187 -1.209) 2.415 2.159 ( 0.483 -0.158 0.259) 0.571 2.185 ( 0.749 -1.220 0.220) 1.449 2.212 ( 2.331 -0.466 1.130) 2.632 2.278 ( -1.175 -0.129 0.094) 1.185 2.340 ( 0.831 -2.790 -0.424) 2.942 2.401 ( -1.182 3.784 0.935) 4.073 2.508 ( 0.421 -0.617 1.187) 1.402 3.424 ( -1.164 1.381 -0.803) 1.977 3.483 ( 0.877 -0.449 0.423) 1.072 3.621 ( 0.494 15.616 -0.122) 15.625 4.112 ( -0.032 0.405 2.623) 2.654 4.129 ( -1.383 0.761 2.299) 2.788 4.232 ( 0.744 -4.951 -1.596) 5.255 4.599 ( -2.419 1.291 0.788) 2.853 4.773 ( -0.867 -4.131 2.692) 5.006 4.898 ( -0.675 2.383 -0.862) 2.623 5.131 ( 2.231 -6.376 1.991) 7.042 5.277 ( 1.562 1.237 -0.946) 2.205 5.358 ( 1.930 -2.006 5.787) 6.421 5.425 ( -7.740 5.702 5.633) 11.142 5.605 ( -4.768 -3.577 4.938) 7.740 5.806 ( -1.123 3.525 -7.473) 8.339 5.894 ( -1.385 14.001 0.651) 14.084 5.985 ( -9.199 -2.998 -14.129) 17.124 6.145 ( -3.277 5.561 -8.373) 10.572 6.234 ( -1.023 -1.063 -0.020) 1.475 6.956 ( 2.861 -9.578 -1.513) 10.110 7.054 ( 4.755 1.494 -4.988) 7.052 7.202 ( -1.298 -7.659 -0.773) 7.807 7.519 ( 6.750 -0.041 7.469) 10.067 7.547 ( 3.144 -1.118 3.838) 5.086 8.209 ( 0.237 0.294 -0.133) 0.401 8.236 ( 0.074 -0.669 0.011) 0.673 ======================= Grid point 117 (62/66) ======================= q-point: ( 0.43 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 0.586 4.644 0.143) 4.683 0.843 ( 4.438 2.528 1.735) 5.394 0.867 ( 1.697 0.673 -1.798) 2.562 0.941 ( -2.270 0.285 -1.803) 2.913 1.023 ( 2.532 -0.792 -0.594) 2.719 1.048 ( 2.263 1.456 1.083) 2.901 1.108 ( -2.511 1.890 -2.380) 3.943 1.137 ( 2.016 -4.484 0.644) 4.958 1.205 ( 1.587 -1.161 -1.454) 2.445 1.234 ( -0.573 -2.566 -0.263) 2.642 1.251 ( -1.849 -1.250 0.750) 2.354 1.303 ( 0.970 0.421 1.114) 1.537 1.345 ( 0.905 0.176 1.349) 1.634 1.347 ( 1.552 0.359 0.227) 1.609 1.410 ( 2.357 0.518 0.429) 2.451 1.428 ( -0.453 0.423 0.651) 0.899 1.474 ( -0.145 2.027 -0.010) 2.032 1.551 ( -4.004 1.484 -0.217) 4.276 1.601 ( -0.759 0.008 -0.080) 0.763 1.610 ( -2.625 0.317 -0.107) 2.647 1.650 ( -0.248 -1.656 0.686) 1.810 1.684 ( -1.521 -0.014 -0.206) 1.535 1.856 ( -0.634 2.102 -0.018) 2.195 1.915 ( 0.016 -0.154 -0.649) 0.667 1.962 ( -1.611 1.232 0.856) 2.201 2.068 ( 0.325 -1.675 -0.674) 1.835 2.101 ( 0.625 3.284 -0.325) 3.359 2.171 ( 0.502 -1.101 -0.128) 1.217 2.183 ( -0.288 -1.114 0.948) 1.491 2.224 ( -0.693 1.301 -0.428) 1.535 2.313 ( 2.998 -2.527 0.325) 3.934 2.351 ( -0.160 -2.394 -0.196) 2.408 2.380 ( -0.544 2.421 0.297) 2.499 2.500 ( -0.875 -2.808 0.665) 3.015 3.405 ( -0.571 2.126 -0.342) 2.228 3.497 ( 0.405 -0.599 0.152) 0.739 3.629 ( 0.212 17.051 -0.036) 17.053 4.104 ( -0.530 1.420 0.842) 1.733 4.118 ( -0.027 0.234 1.566) 1.584 4.239 ( 0.133 -4.281 -0.615) 4.327 4.566 ( -0.742 1.179 0.061) 1.394 4.745 ( -1.481 -3.755 1.043) 4.169 4.882 ( -0.520 3.005 -0.080) 3.051 5.157 ( 0.149 -4.894 1.607) 5.153 5.312 ( 1.446 2.570 -0.283) 2.962 5.325 ( -1.029 2.679 -0.850) 2.993 5.374 ( -1.587 -0.853 4.321) 4.681 5.597 ( 3.115 -5.734 6.490) 9.204 5.736 ( -2.593 0.622 -4.447) 5.185 5.785 ( -7.829 -1.058 -11.110) 13.633 5.917 ( 0.837 13.231 1.589) 13.352 6.119 ( 0.349 0.363 -3.525) 3.561 6.213 ( -0.886 3.538 0.917) 3.761 6.993 ( 0.873 -10.680 -0.266) 10.719 7.130 ( 2.249 0.614 -1.791) 2.940 7.183 ( -0.397 -4.909 -0.586) 4.960 7.591 ( 1.142 -0.264 1.588) 1.974 7.618 ( 2.375 -1.010 2.653) 3.701 8.212 ( 0.059 0.251 -0.046) 0.262 8.236 ( 0.003 -0.604 -0.021) 0.604 ======================= Grid point 121 (63/66) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 0.000 -6.413 0.000) 6.413 0.715 ( -0.000 6.413 0.000) 6.413 0.780 ( -0.000 -3.289 0.000) 3.289 0.780 ( -0.000 3.289 0.000) 3.289 0.826 ( -0.000 -1.936 0.000) 1.936 0.826 ( -0.000 1.936 0.000) 1.936 0.976 ( 0.000 -5.065 0.000) 5.065 0.976 ( 0.000 5.065 0.000) 5.065 1.242 ( 0.000 -0.908 0.000) 0.908 1.242 ( 0.000 0.908 0.000) 0.908 1.270 ( -0.000 -0.893 0.000) 0.893 1.270 ( -0.000 0.893 0.000) 0.893 1.396 ( 0.000 -2.704 0.000) 2.704 1.396 ( -0.000 2.704 0.000) 2.704 1.434 ( -0.000 -0.949 0.000) 0.949 1.434 ( -0.000 0.949 0.000) 0.949 1.571 ( -0.000 -2.708 0.000) 2.708 1.571 ( -0.000 2.708 0.000) 2.708 1.642 ( -0.000 -4.781 0.000) 4.781 1.642 ( -0.000 4.781 0.000) 4.781 1.831 ( -0.000 -2.686 0.000) 2.686 1.831 ( 0.000 2.686 0.000) 2.686 1.949 ( 0.000 -1.297 0.000) 1.297 1.949 ( 0.000 1.297 0.000) 1.297 1.992 ( -0.000 -1.108 0.000) 1.108 1.992 ( -0.000 1.108 0.000) 1.108 2.109 ( 0.000 -0.685 0.000) 0.685 2.109 ( -0.000 0.685 0.000) 0.685 2.211 ( -0.000 -1.889 0.000) 1.889 2.211 ( -0.000 1.889 0.000) 1.889 2.360 ( 0.000 -1.787 0.000) 1.787 2.360 ( -0.000 1.787 0.000) 1.787 2.422 ( 0.000 -0.433 0.000) 0.433 2.422 ( -0.000 0.433 0.000) 0.433 3.461 ( 0.000 -0.311 0.000) 0.311 3.461 ( 0.000 0.311 0.000) 0.311 3.930 ( -0.000 -13.994 0.000) 13.994 3.930 ( -0.000 13.994 0.000) 13.994 4.148 ( -0.000 -1.773 0.000) 1.773 4.148 ( -0.000 1.773 0.000) 1.773 4.701 ( -0.000 -1.722 0.000) 1.722 4.701 ( -0.000 1.722 0.000) 1.722 4.962 ( -0.000 -4.130 0.000) 4.130 4.962 ( -0.000 4.130 0.000) 4.130 5.249 ( -0.000 -0.765 0.000) 0.765 5.249 ( 0.000 0.765 0.000) 0.765 5.859 ( -0.000 -5.289 0.000) 5.289 5.859 ( 0.000 5.289 0.000) 5.289 5.970 ( -0.000 -9.427 0.000) 9.427 5.970 ( -0.000 9.427 0.000) 9.427 6.247 ( 0.000 -0.825 0.000) 0.825 6.247 ( -0.000 0.825 0.000) 0.825 6.497 ( -0.000 -20.415 0.000) 20.415 6.497 ( -0.000 20.415 0.000) 20.415 7.128 ( -0.000 -3.698 -0.000) 3.698 7.128 ( -0.000 3.698 0.000) 3.698 7.265 ( 0.000 -5.807 0.000) 5.807 7.265 ( 0.000 5.807 0.000) 5.807 8.213 ( -0.000 -0.566 0.000) 0.566 8.213 ( -0.000 0.566 0.000) 0.566 ======================= Grid point 125 (64/66) ======================= q-point: ( 0.14 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 1.861 -2.152 -0.137) 2.849 0.728 ( 1.861 2.152 -0.137) 2.849 0.832 ( 1.482 -4.455 3.675) 5.963 0.832 ( 1.482 4.455 3.675) 5.963 0.854 ( 5.214 -5.032 -2.300) 7.602 0.854 ( 5.214 5.032 -2.300) 7.602 1.001 ( 2.434 -3.487 -1.510) 4.512 1.001 ( 2.434 3.487 -1.510) 4.512 1.232 ( -0.755 -0.674 -1.006) 1.427 1.232 ( -0.755 0.674 -1.006) 1.427 1.280 ( 0.490 -0.693 -0.467) 0.969 1.280 ( 0.490 0.693 -0.467) 0.969 1.376 ( -1.587 -2.993 -0.103) 3.389 1.376 ( -1.587 2.993 -0.103) 3.389 1.433 ( -0.370 -1.795 -0.180) 1.842 1.433 ( -0.370 1.795 -0.180) 1.842 1.568 ( -0.239 -3.221 1.003) 3.382 1.568 ( -0.239 3.221 1.003) 3.382 1.645 ( 0.185 -4.418 0.551) 4.456 1.645 ( 0.185 4.418 0.551) 4.456 1.803 ( -3.158 -1.523 -0.771) 3.590 1.803 ( -3.158 1.523 -0.771) 3.590 1.947 ( 0.181 -1.948 0.269) 1.975 1.947 ( 0.181 1.948 0.269) 1.975 1.974 ( -1.397 -0.280 0.268) 1.450 1.974 ( -1.397 0.280 0.268) 1.450 2.126 ( 1.423 -0.622 0.434) 1.613 2.126 ( 1.423 0.622 0.434) 1.613 2.195 ( -1.471 -1.108 0.878) 2.041 2.195 ( -1.471 1.108 0.878) 2.041 2.316 ( -2.072 -0.346 -1.358) 2.501 2.316 ( -2.072 0.346 -1.358) 2.501 2.463 ( 1.908 -1.477 1.140) 2.669 2.463 ( 1.908 1.477 1.140) 2.669 3.460 ( -0.092 -0.536 -0.112) 0.556 3.460 ( -0.092 0.536 -0.112) 0.556 3.955 ( 2.191 -14.419 -0.532) 14.594 3.955 ( 2.191 14.419 -0.532) 14.594 4.144 ( -0.365 -1.042 1.327) 1.726 4.144 ( -0.365 1.042 1.327) 1.726 4.691 ( -1.013 -2.876 1.590) 3.439 4.691 ( -1.013 2.876 1.590) 3.439 4.968 ( 0.618 -4.276 -0.157) 4.324 4.968 ( 0.618 4.276 -0.157) 4.324 5.267 ( 1.671 -1.093 1.985) 2.816 5.267 ( 1.671 1.093 1.985) 2.816 5.729 ( -10.735 -2.943 7.270) 13.295 5.729 ( -10.735 2.943 7.270) 13.295 5.959 ( -0.931 -8.640 -2.605) 9.072 5.959 ( -0.931 8.640 -2.605) 9.072 6.214 ( -4.289 -3.040 -11.836) 12.951 6.214 ( -4.289 3.040 -11.836) 12.951 6.520 ( 2.123 -21.172 0.006) 21.278 6.520 ( 2.123 21.172 0.006) 21.278 7.076 ( -1.013 -4.982 -5.460) 7.460 7.076 ( -1.013 4.982 -5.460) 7.460 7.388 ( 7.621 -2.956 7.777) 11.283 7.388 ( 7.621 2.956 7.777) 11.283 8.216 ( 0.223 -0.646 -0.061) 0.686 8.216 ( 0.223 0.646 -0.061) 0.686 ======================= Grid point 127 (65/66) ======================= q-point: ( 0.29 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 2.971 -2.631 0.391) 3.988 0.783 ( 2.971 2.631 0.391) 3.988 0.870 ( 2.477 -5.991 2.122) 6.822 0.870 ( 2.477 5.991 2.122) 6.822 0.972 ( 5.499 -2.909 -2.112) 6.570 0.972 ( 5.499 2.909 -2.112) 6.570 1.056 ( 2.495 -1.472 -1.144) 3.115 1.056 ( 2.495 1.472 -1.144) 3.115 1.211 ( -1.239 -0.481 -2.112) 2.496 1.211 ( -1.239 0.481 -2.112) 2.496 1.285 ( 0.329 -1.041 -0.420) 1.170 1.285 ( 0.329 1.041 -0.420) 1.170 1.348 ( -1.044 -2.158 1.740) 2.962 1.348 ( -1.044 2.158 1.740) 2.962 1.418 ( -0.785 -2.240 -0.219) 2.384 1.418 ( -0.785 2.240 -0.219) 2.384 1.566 ( -0.042 -4.060 0.815) 4.141 1.566 ( -0.042 4.060 0.815) 4.141 1.645 ( -0.748 -3.326 0.902) 3.526 1.645 ( -0.748 3.326 0.902) 3.526 1.707 ( -5.260 -1.332 -0.303) 5.435 1.707 ( -5.260 1.332 -0.303) 5.435 1.936 ( -1.501 -1.508 1.825) 2.803 1.936 ( -1.501 1.508 1.825) 2.803 1.973 ( 1.171 -2.266 -2.106) 3.308 1.973 ( 1.171 2.266 -2.106) 3.308 2.148 ( 0.549 -1.448 -0.086) 1.550 2.148 ( 0.549 1.448 -0.086) 1.550 2.184 ( 0.992 -1.707 1.542) 2.505 2.184 ( 0.992 1.707 1.542) 2.505 2.290 ( -0.582 -1.590 -1.306) 2.138 2.290 ( -0.582 1.590 -1.306) 2.138 2.474 ( -0.963 -2.442 1.164) 2.871 2.474 ( -0.963 2.442 1.164) 2.871 3.458 ( -0.060 -1.462 -0.172) 1.474 3.458 ( -0.060 1.462 -0.172) 1.474 4.001 ( 2.056 -14.391 -0.234) 14.539 4.001 ( 2.056 14.391 -0.234) 14.539 4.137 ( -0.478 -0.561 1.367) 1.553 4.137 ( -0.478 0.561 1.367) 1.553 4.664 ( -1.658 -4.651 1.848) 5.272 4.664 ( -1.658 4.651 1.848) 5.272 4.984 ( 0.827 -5.645 0.112) 5.706 4.984 ( 0.827 5.645 0.112) 5.706 5.314 ( 2.391 -1.860 4.117) 5.111 5.314 ( 2.391 1.860 4.117) 5.111 5.529 ( -7.973 -3.639 5.178) 10.180 5.529 ( -7.973 3.639 5.178) 10.180 5.894 ( -5.880 -4.318 -10.764) 13.004 5.894 ( -5.880 4.318 -10.764) 13.004 6.111 ( -3.182 -5.128 -4.155) 7.327 6.111 ( -3.182 5.128 -4.155) 7.327 6.557 ( 1.213 -22.470 -0.345) 22.505 6.557 ( 1.213 22.470 -0.345) 22.505 7.099 ( 2.620 -2.558 -3.898) 5.349 7.099 ( 2.620 2.558 -3.898) 5.349 7.524 ( 5.087 -0.660 5.986) 7.883 7.524 ( 5.087 0.660 5.986) 7.883 8.220 ( 0.150 -0.648 -0.072) 0.669 8.220 ( 0.150 0.648 -0.072) 0.669 ======================= Grid point 129 (66/66) ======================= q-point: ( 0.43 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.97e-04 1.97e-04 1.97e-04 1.97e-04 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 1.102 -3.741 0.050) 3.900 0.826 ( 1.102 3.741 0.050) 3.900 0.924 ( 1.994 -3.376 1.301) 4.131 0.924 ( 1.994 3.376 1.301) 4.131 1.041 ( 1.135 -2.337 -2.027) 3.296 1.041 ( 1.135 2.337 -2.027) 3.296 1.093 ( 1.398 -1.849 0.161) 2.324 1.093 ( 1.398 1.849 0.161) 2.324 1.187 ( -0.711 -0.826 -1.142) 1.579 1.187 ( -0.711 0.826 -1.142) 1.579 1.289 ( -0.275 -2.882 -0.718) 2.983 1.289 ( -0.275 2.882 -0.718) 2.983 1.345 ( 0.561 -0.721 1.776) 1.997 1.345 ( 0.561 0.721 1.776) 1.997 1.415 ( 0.479 -0.349 0.246) 0.642 1.415 ( 0.479 0.349 0.246) 0.642 1.563 ( -0.768 -2.605 -0.304) 2.733 1.563 ( -0.768 2.605 -0.304) 2.733 1.581 ( -2.957 -1.300 0.870) 3.346 1.581 ( -2.957 1.300 0.870) 3.346 1.660 ( -0.444 -1.914 -0.089) 1.966 1.660 ( -0.444 1.914 -0.089) 1.966 1.914 ( -0.523 -0.928 0.342) 1.119 1.914 ( -0.523 0.928 0.342) 1.119 1.986 ( 0.217 -3.370 -0.532) 3.419 1.986 ( 0.217 3.370 -0.532) 3.419 2.162 ( 0.549 -0.279 -0.009) 0.616 2.162 ( 0.549 0.279 -0.009) 0.616 2.219 ( 1.630 -4.964 0.389) 5.239 2.219 ( 1.630 4.964 0.389) 5.239 2.286 ( 0.155 -3.343 -0.631) 3.406 2.286 ( 0.155 3.343 -0.631) 3.406 2.438 ( -1.900 -2.644 0.667) 3.323 2.438 ( -1.900 2.644 0.667) 3.323 3.458 ( -0.003 -2.313 -0.090) 2.315 3.458 ( -0.003 2.313 -0.090) 2.315 4.031 ( 0.803 -14.081 0.146) 14.105 4.031 ( 0.803 14.081 0.146) 14.105 4.128 ( -0.354 -0.928 0.429) 1.082 4.128 ( -0.354 0.928 0.429) 1.082 4.635 ( -0.952 -4.986 0.783) 5.136 4.635 ( -0.952 4.986 0.783) 5.136 4.997 ( 0.396 -7.429 0.176) 7.442 4.997 ( 0.396 7.429 0.176) 7.442 5.335 ( -0.716 -1.196 2.485) 2.850 5.335 ( -0.716 1.196 2.485) 2.850 5.462 ( 0.669 -5.940 2.940) 6.661 5.462 ( 0.669 5.940 2.940) 6.661 5.754 ( -5.163 -1.163 -7.728) 9.366 5.754 ( -5.163 1.163 -7.728) 9.366 6.084 ( -0.236 -2.978 -0.248) 2.998 6.084 ( -0.236 2.978 -0.248) 2.998 6.571 ( 0.292 -22.947 -0.070) 22.949 6.571 ( 0.292 22.947 -0.070) 22.949 7.142 ( 1.355 -0.523 -1.476) 2.070 7.142 ( 1.355 0.523 -1.476) 2.070 7.596 ( 1.699 -0.703 2.226) 2.888 7.596 ( 1.699 0.703 2.226) 2.888 8.222 ( 0.040 -0.585 -0.035) 0.587 8.222 ( 0.040 0.585 -0.035) 0.587 =================== 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 3/10080 10.0 28.036 21.799 23.991 0.000 2.417 0.000 3/10080 20.0 7.242 5.676 5.983 0.000 0.512 0.000 3/10080 30.0 3.802 3.003 3.156 0.000 0.250 0.000 3/10080 40.0 2.459 1.931 2.036 0.000 0.156 0.000 3/10080 50.0 1.758 1.375 1.448 0.000 0.111 0.000 3/10080 60.0 1.343 1.051 1.101 0.000 0.085 0.000 3/10080 70.0 1.077 0.845 0.880 0.000 0.069 0.000 3/10080 80.0 0.896 0.705 0.730 0.000 0.058 0.000 3/10080 90.0 0.765 0.605 0.623 0.000 0.050 0.000 3/10080 100.0 0.668 0.530 0.543 0.000 0.045 0.000 3/10080 110.0 0.593 0.473 0.482 0.000 0.040 0.000 3/10080 120.0 0.533 0.426 0.434 0.000 0.036 0.000 3/10080 130.0 0.485 0.389 0.394 0.000 0.033 0.000 3/10080 140.0 0.444 0.357 0.361 0.000 0.031 0.000 3/10080 150.0 0.411 0.331 0.334 0.000 0.029 0.000 3/10080 160.0 0.382 0.308 0.310 0.000 0.027 0.000 3/10080 170.0 0.356 0.289 0.290 0.000 0.025 0.000 3/10080 180.0 0.335 0.271 0.272 0.000 0.024 0.000 3/10080 190.0 0.315 0.256 0.257 0.000 0.022 0.000 3/10080 200.0 0.298 0.242 0.243 0.000 0.021 0.000 3/10080 210.0 0.283 0.230 0.230 0.000 0.020 0.000 3/10080 220.0 0.269 0.219 0.219 0.000 0.019 0.000 3/10080 230.0 0.257 0.209 0.209 0.000 0.018 0.000 3/10080 240.0 0.245 0.200 0.200 0.000 0.018 0.000 3/10080 250.0 0.235 0.192 0.191 0.000 0.017 0.000 3/10080 260.0 0.225 0.184 0.184 0.000 0.016 0.000 3/10080 270.0 0.217 0.177 0.177 0.000 0.016 0.000 3/10080 280.0 0.209 0.171 0.170 0.000 0.015 0.000 3/10080 290.0 0.201 0.165 0.164 0.000 0.015 0.000 3/10080 300.0 0.194 0.159 0.158 0.000 0.014 0.000 3/10080 310.0 0.188 0.154 0.153 0.000 0.014 0.000 3/10080 320.0 0.182 0.149 0.148 0.000 0.013 0.000 3/10080 330.0 0.176 0.144 0.143 0.000 0.013 0.000 3/10080 340.0 0.171 0.140 0.139 0.000 0.012 0.000 3/10080 350.0 0.166 0.136 0.135 0.000 0.012 0.000 3/10080 360.0 0.161 0.132 0.131 0.000 0.012 0.000 3/10080 370.0 0.156 0.128 0.127 0.000 0.011 0.000 3/10080 380.0 0.152 0.125 0.124 0.000 0.011 0.000 3/10080 390.0 0.148 0.122 0.121 0.000 0.011 0.000 3/10080 400.0 0.144 0.119 0.118 0.000 0.011 0.000 3/10080 410.0 0.141 0.116 0.115 0.000 0.010 0.000 3/10080 420.0 0.137 0.113 0.112 0.000 0.010 0.000 3/10080 430.0 0.134 0.110 0.109 0.000 0.010 0.000 3/10080 440.0 0.131 0.108 0.107 0.000 0.010 0.000 3/10080 450.0 0.128 0.105 0.104 0.000 0.009 0.000 3/10080 460.0 0.125 0.103 0.102 0.000 0.009 0.000 3/10080 470.0 0.122 0.101 0.100 0.000 0.009 0.000 3/10080 480.0 0.120 0.099 0.098 0.000 0.009 0.000 3/10080 490.0 0.117 0.097 0.096 0.000 0.009 0.000 3/10080 500.0 0.115 0.095 0.094 0.000 0.008 0.000 3/10080 510.0 0.113 0.093 0.092 0.000 0.008 0.000 3/10080 520.0 0.111 0.091 0.090 0.000 0.008 0.000 3/10080 530.0 0.108 0.089 0.088 0.000 0.008 0.000 3/10080 540.0 0.106 0.088 0.087 0.000 0.008 0.000 3/10080 550.0 0.104 0.086 0.085 0.000 0.008 0.000 3/10080 560.0 0.103 0.084 0.084 0.000 0.008 0.000 3/10080 570.0 0.101 0.083 0.082 0.000 0.007 0.000 3/10080 580.0 0.099 0.081 0.081 0.000 0.007 0.000 3/10080 590.0 0.097 0.080 0.079 0.000 0.007 0.000 3/10080 600.0 0.096 0.079 0.078 0.000 0.007 0.000 3/10080 610.0 0.094 0.077 0.077 0.000 0.007 0.000 3/10080 620.0 0.093 0.076 0.076 0.000 0.007 0.000 3/10080 630.0 0.091 0.075 0.074 0.000 0.007 0.000 3/10080 640.0 0.090 0.074 0.073 0.000 0.007 0.000 3/10080 650.0 0.088 0.073 0.072 0.000 0.007 0.000 3/10080 660.0 0.087 0.072 0.071 0.000 0.006 0.000 3/10080 670.0 0.086 0.070 0.070 0.000 0.006 0.000 3/10080 680.0 0.084 0.069 0.069 0.000 0.006 0.000 3/10080 690.0 0.083 0.068 0.068 0.000 0.006 0.000 3/10080 700.0 0.082 0.067 0.067 0.000 0.006 0.000 3/10080 710.0 0.081 0.066 0.066 0.000 0.006 0.000 3/10080 720.0 0.080 0.066 0.065 0.000 0.006 0.000 3/10080 730.0 0.078 0.065 0.064 0.000 0.006 0.000 3/10080 740.0 0.077 0.064 0.063 0.000 0.006 0.000 3/10080 750.0 0.076 0.063 0.062 0.000 0.006 0.000 3/10080 760.0 0.075 0.062 0.062 0.000 0.006 0.000 3/10080 770.0 0.074 0.061 0.061 0.000 0.005 0.000 3/10080 780.0 0.073 0.060 0.060 0.000 0.005 0.000 3/10080 790.0 0.072 0.060 0.059 0.000 0.005 0.000 3/10080 800.0 0.072 0.059 0.058 0.000 0.005 0.000 3/10080 810.0 0.071 0.058 0.058 0.000 0.005 0.000 3/10080 820.0 0.070 0.058 0.057 0.000 0.005 0.000 3/10080 830.0 0.069 0.057 0.056 0.000 0.005 0.000 3/10080 840.0 0.068 0.056 0.056 0.000 0.005 0.000 3/10080 850.0 0.067 0.056 0.055 0.000 0.005 0.000 3/10080 860.0 0.067 0.055 0.054 0.000 0.005 0.000 3/10080 870.0 0.066 0.054 0.054 0.000 0.005 0.000 3/10080 880.0 0.065 0.054 0.053 0.000 0.005 0.000 3/10080 890.0 0.064 0.053 0.052 0.000 0.005 0.000 3/10080 900.0 0.064 0.052 0.052 0.000 0.005 0.000 3/10080 910.0 0.063 0.052 0.051 0.000 0.005 0.000 3/10080 920.0 0.062 0.051 0.051 0.000 0.005 0.000 3/10080 930.0 0.062 0.051 0.050 0.000 0.005 0.000 3/10080 940.0 0.061 0.050 0.050 0.000 0.005 0.000 3/10080 950.0 0.060 0.050 0.049 0.000 0.004 0.000 3/10080 960.0 0.060 0.049 0.049 0.000 0.004 0.000 3/10080 970.0 0.059 0.049 0.048 0.000 0.004 0.000 3/10080 980.0 0.058 0.048 0.048 0.000 0.004 0.000 3/10080 990.0 0.058 0.048 0.047 0.000 0.004 0.000 3/10080 1000.0 0.057 0.047 0.047 0.000 0.004 0.000 3/10080 Thermal conductivity related properties were written into "kappa-m746.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:03:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|