----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:47:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmmn (59) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.784672990000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.461965350000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.108313050000001 Atomic positions (fractional): *1 Ge 0.50000000000000 0.10992106696686 0.32684625278219 72.640 2 Ge 0.50000000000000 0.89007893303314 0.32684625278219 72.640 *3 Ge 0.29799717199273 0.00000000000000 0.05736218040015 72.640 4 Ge 0.70200282800727 0.00000000000000 0.05736218040015 72.640 5 Ge 0.79799717199273 0.50000000000000 0.94263781959985 72.640 6 Ge 0.20200282800727 0.50000000000000 0.94263781959985 72.640 7 Ge 0.00000000000000 0.39007893303314 0.67315374721781 72.640 8 Ge 0.00000000000000 0.60992106696686 0.67315374721781 72.640 *9 Rb 0.50000000000000 0.50000000000000 0.43058442289053 85.468 10 Rb 0.00000000000000 0.00000000000000 0.56941557710947 85.468 *11 Rb 0.00000000000000 0.76404793001829 0.16738456762698 85.468 12 Rb 0.00000000000000 0.23595206998171 0.16738456762698 85.468 13 Rb 0.50000000000000 0.73595206998171 0.83261543237302 85.468 14 Rb 0.50000000000000 0.26404793001829 0.83261543237302 85.468 *15 Au 0.50000000000000 0.00000000000000 0.69101971833295 196.967 16 Au 0.00000000000000 0.50000000000000 0.30898028166705 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.784672990000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.461965350000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.108313050000001 Atomic positions (fractional): *1 Ge 0.50000000000000 0.10992106696686 0.32684625278219 72.640 > 1 2 Ge 0.50000000000000 0.89007893303314 0.32684625278219 72.640 > 2 *3 Ge 0.29799717199273 0.00000000000000 0.05736218040015 72.640 > 3 4 Ge 0.70200282800727 0.00000000000000 0.05736218040015 72.640 > 4 5 Ge 0.79799717199273 0.50000000000000 0.94263781959985 72.640 > 5 6 Ge 0.20200282800727 0.50000000000000 0.94263781959985 72.640 > 6 7 Ge 0.00000000000000 0.39007893303314 0.67315374721781 72.640 > 7 8 Ge 0.00000000000000 0.60992106696686 0.67315374721781 72.640 > 8 *9 Rb 0.50000000000000 0.50000000000000 0.43058442289053 85.468 > 9 10 Rb 0.00000000000000 0.00000000000000 0.56941557710947 85.468 > 10 *11 Rb 0.00000000000000 0.76404793001829 0.16738456762698 85.468 > 11 12 Rb 0.00000000000000 0.23595206998171 0.16738456762698 85.468 > 12 13 Rb 0.50000000000000 0.73595206998171 0.83261543237302 85.468 > 13 14 Rb 0.50000000000000 0.26404793001829 0.83261543237302 85.468 > 14 *15 Au 0.50000000000000 0.00000000000000 0.69101971833295 196.967 > 15 16 Au 0.00000000000000 0.50000000000000 0.30898028166705 196.967 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.569345980000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.461965350000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.324939150000006 Atomic positions (fractional): *1 Ge 0.25000000000000 0.10992106696686 0.10894875092740 72.640 > 1 2 Ge 0.75000000000000 0.10992106696686 0.10894875092740 72.640 > 1 3 Ge 0.25000000000000 0.10992106696686 0.44228208426073 72.640 > 1 4 Ge 0.75000000000000 0.10992106696686 0.44228208426073 72.640 > 1 5 Ge 0.25000000000000 0.10992106696686 0.77561541759406 72.640 > 1 6 Ge 0.75000000000000 0.10992106696686 0.77561541759406 72.640 > 1 7 Ge 0.25000000000000 0.89007893303314 0.10894875092740 72.640 > 2 8 Ge 0.75000000000000 0.89007893303314 0.10894875092740 72.640 > 2 9 Ge 0.25000000000000 0.89007893303314 0.44228208426073 72.640 > 2 10 Ge 0.75000000000000 0.89007893303314 0.44228208426073 72.640 > 2 11 Ge 0.25000000000000 0.89007893303314 0.77561541759406 72.640 > 2 12 Ge 0.75000000000000 0.89007893303314 0.77561541759406 72.640 > 2 *13 Ge 0.14899858599637 0.00000000000000 0.01912072680005 72.640 > 3 14 Ge 0.64899858599637 0.00000000000000 0.01912072680005 72.640 > 3 15 Ge 0.14899858599637 0.00000000000000 0.35245406013338 72.640 > 3 16 Ge 0.64899858599637 0.00000000000000 0.35245406013338 72.640 > 3 17 Ge 0.14899858599637 0.00000000000000 0.68578739346672 72.640 > 3 18 Ge 0.64899858599637 0.00000000000000 0.68578739346672 72.640 > 3 19 Ge 0.35100141400363 0.00000000000000 0.01912072680005 72.640 > 4 20 Ge 0.85100141400363 0.00000000000000 0.01912072680005 72.640 > 4 21 Ge 0.35100141400363 0.00000000000000 0.35245406013338 72.640 > 4 22 Ge 0.85100141400363 0.00000000000000 0.35245406013338 72.640 > 4 23 Ge 0.35100141400363 0.00000000000000 0.68578739346672 72.640 > 4 24 Ge 0.85100141400363 0.00000000000000 0.68578739346672 72.640 > 4 25 Ge 0.39899858599637 0.50000000000000 0.31421260653328 72.640 > 5 26 Ge 0.89899858599637 0.50000000000000 0.31421260653328 72.640 > 5 27 Ge 0.39899858599637 0.50000000000000 0.64754593986662 72.640 > 5 28 Ge 0.89899858599637 0.50000000000000 0.64754593986662 72.640 > 5 29 Ge 0.39899858599637 0.50000000000000 0.98087927319995 72.640 > 5 30 Ge 0.89899858599637 0.50000000000000 0.98087927319995 72.640 > 5 31 Ge 0.10100141400363 0.50000000000000 0.31421260653328 72.640 > 6 32 Ge 0.60100141400363 0.50000000000000 0.31421260653328 72.640 > 6 33 Ge 0.10100141400363 0.50000000000000 0.64754593986662 72.640 > 6 34 Ge 0.60100141400363 0.50000000000000 0.64754593986662 72.640 > 6 35 Ge 0.10100141400363 0.50000000000000 0.98087927319995 72.640 > 6 36 Ge 0.60100141400363 0.50000000000000 0.98087927319995 72.640 > 6 37 Ge 0.00000000000000 0.39007893303314 0.22438458240594 72.640 > 7 38 Ge 0.50000000000000 0.39007893303314 0.22438458240594 72.640 > 7 39 Ge 0.00000000000000 0.39007893303314 0.55771791573927 72.640 > 7 40 Ge 0.50000000000000 0.39007893303314 0.55771791573927 72.640 > 7 41 Ge 0.00000000000000 0.39007893303314 0.89105124907260 72.640 > 7 42 Ge 0.50000000000000 0.39007893303314 0.89105124907260 72.640 > 7 43 Ge 0.00000000000000 0.60992106696686 0.22438458240594 72.640 > 8 44 Ge 0.50000000000000 0.60992106696686 0.22438458240594 72.640 > 8 45 Ge 0.00000000000000 0.60992106696686 0.55771791573927 72.640 > 8 46 Ge 0.50000000000000 0.60992106696686 0.55771791573927 72.640 > 8 47 Ge 0.00000000000000 0.60992106696686 0.89105124907260 72.640 > 8 48 Ge 0.50000000000000 0.60992106696686 0.89105124907260 72.640 > 8 *49 Rb 0.25000000000000 0.50000000000000 0.14352814096351 85.468 > 9 50 Rb 0.75000000000000 0.50000000000000 0.14352814096351 85.468 > 9 51 Rb 0.25000000000000 0.50000000000000 0.47686147429684 85.468 > 9 52 Rb 0.75000000000000 0.50000000000000 0.47686147429684 85.468 > 9 53 Rb 0.25000000000000 0.50000000000000 0.81019480763017 85.468 > 9 54 Rb 0.75000000000000 0.50000000000000 0.81019480763017 85.468 > 9 55 Rb 0.00000000000000 0.00000000000000 0.18980519236982 85.468 > 10 56 Rb 0.50000000000000 0.00000000000000 0.18980519236982 85.468 > 10 57 Rb 0.00000000000000 0.00000000000000 0.52313852570316 85.468 > 10 58 Rb 0.50000000000000 0.00000000000000 0.52313852570316 85.468 > 10 59 Rb 0.00000000000000 0.00000000000000 0.85647185903649 85.468 > 10 60 Rb 0.50000000000000 0.00000000000000 0.85647185903649 85.468 > 10 *61 Rb 0.00000000000000 0.76404793001829 0.05579485587566 85.468 > 11 62 Rb 0.50000000000000 0.76404793001829 0.05579485587566 85.468 > 11 63 Rb 0.00000000000000 0.76404793001829 0.38912818920899 85.468 > 11 64 Rb 0.50000000000000 0.76404793001829 0.38912818920899 85.468 > 11 65 Rb 0.00000000000000 0.76404793001829 0.72246152254233 85.468 > 11 66 Rb 0.50000000000000 0.76404793001829 0.72246152254233 85.468 > 11 67 Rb 0.00000000000000 0.23595206998171 0.05579485587566 85.468 > 12 68 Rb 0.50000000000000 0.23595206998171 0.05579485587566 85.468 > 12 69 Rb 0.00000000000000 0.23595206998171 0.38912818920899 85.468 > 12 70 Rb 0.50000000000000 0.23595206998171 0.38912818920899 85.468 > 12 71 Rb 0.00000000000000 0.23595206998171 0.72246152254233 85.468 > 12 72 Rb 0.50000000000000 0.23595206998171 0.72246152254233 85.468 > 12 73 Rb 0.25000000000000 0.73595206998171 0.27753847745767 85.468 > 13 74 Rb 0.75000000000000 0.73595206998171 0.27753847745767 85.468 > 13 75 Rb 0.25000000000000 0.73595206998171 0.61087181079101 85.468 > 13 76 Rb 0.75000000000000 0.73595206998171 0.61087181079101 85.468 > 13 77 Rb 0.25000000000000 0.73595206998171 0.94420514412434 85.468 > 13 78 Rb 0.75000000000000 0.73595206998171 0.94420514412434 85.468 > 13 79 Rb 0.25000000000000 0.26404793001829 0.27753847745767 85.468 > 14 80 Rb 0.75000000000000 0.26404793001829 0.27753847745767 85.468 > 14 81 Rb 0.25000000000000 0.26404793001829 0.61087181079101 85.468 > 14 82 Rb 0.75000000000000 0.26404793001829 0.61087181079101 85.468 > 14 83 Rb 0.25000000000000 0.26404793001829 0.94420514412434 85.468 > 14 84 Rb 0.75000000000000 0.26404793001829 0.94420514412434 85.468 > 14 *85 Au 0.25000000000000 0.00000000000000 0.23033990611098 196.967 > 15 86 Au 0.75000000000000 0.00000000000000 0.23033990611098 196.967 > 15 87 Au 0.25000000000000 0.00000000000000 0.56367323944432 196.967 > 15 88 Au 0.75000000000000 0.00000000000000 0.56367323944432 196.967 > 15 89 Au 0.25000000000000 0.00000000000000 0.89700657277765 196.967 > 15 90 Au 0.75000000000000 0.00000000000000 0.89700657277765 196.967 > 15 91 Au 0.00000000000000 0.50000000000000 0.10299342722235 196.967 > 16 92 Au 0.50000000000000 0.50000000000000 0.10299342722235 196.967 > 16 93 Au 0.00000000000000 0.50000000000000 0.43632676055568 196.967 > 16 94 Au 0.50000000000000 0.50000000000000 0.43632676055568 196.967 > 16 95 Au 0.00000000000000 0.50000000000000 0.76966009388902 196.967 > 16 96 Au 0.50000000000000 0.50000000000000 0.76966009388902 196.967 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4239362 0.0000000 0.0000000 0.0000000 6.0879958 0.0000000 0.0000000 0.0000000 23.5872440 -------------------------- Born effective charges -------------------------- 1 Ge -0.6617762 0.0000000 0.0000000 0.0000000 -0.9545305 0.0975840 0.0000000 -0.4685082 -1.3024322 2 Ge -0.6617762 0.0000000 0.0000000 0.0000000 -0.9545305 -0.0975840 0.0000000 0.4685082 -1.3024322 3 Ge -0.7208134 0.0000000 0.1158649 0.0000000 -0.5957465 0.0000000 -0.4196360 0.0000000 -1.5890801 4 Ge -0.7208134 0.0000000 -0.1158649 0.0000000 -0.5957465 0.0000000 0.4196360 0.0000000 -1.5890801 5 Ge -0.7208134 0.0000000 -0.1158649 0.0000000 -0.5957465 0.0000000 0.4196360 0.0000000 -1.5890801 6 Ge -0.7208134 0.0000000 0.1158649 0.0000000 -0.5957465 0.0000000 -0.4196360 0.0000000 -1.5890801 7 Ge -0.6617762 0.0000000 0.0000000 0.0000000 -0.9545305 0.0975840 0.0000000 -0.4685082 -1.3024322 8 Ge -0.6617762 0.0000000 0.0000000 0.0000000 -0.9545305 -0.0975840 0.0000000 0.4685082 -1.3024322 9 Rb 1.7602380 0.0000000 0.0000000 0.0000000 0.9297077 0.0000000 0.0000000 0.0000000 1.6002543 10 Rb 1.7602380 0.0000000 0.0000000 0.0000000 0.9297077 0.0000000 0.0000000 0.0000000 1.6002543 11 Rb 0.8781287 0.0000000 0.0000000 0.0000000 1.4759803 0.0734014 0.0000000 0.2301345 0.9052606 12 Rb 0.8781287 0.0000000 0.0000000 0.0000000 1.4759803 -0.0734014 0.0000000 -0.2301345 0.9052606 13 Rb 0.8781287 0.0000000 0.0000000 0.0000000 1.4759803 0.0734014 0.0000000 0.2301345 0.9052606 14 Rb 0.8781287 0.0000000 0.0000000 0.0000000 1.4759803 -0.0734014 0.0000000 -0.2301345 0.9052606 15 Au -0.7513164 0.0000000 0.0000000 0.0000000 -0.7811142 0.0000000 0.0000000 0.0000000 2.3722492 16 Au -0.7513164 0.0000000 0.0000000 0.0000000 -0.7811142 0.0000000 0.0000000 0.0000000 2.3722492 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 7248/7248 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 978 Number of blocks in projector: 978 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: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 96 Use standard eigh solver. Tree of FC basis block matrices: - (978, 957), data: False |-- (96, 96), data: True |-- (170, 165), data: True |-- (170, 165), data: True |-- (170, 165), data: True |-- (180, 178), data: True |-- (192, 188), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.848 Solver_block: 200 / 240 - Time: 0.845 Solver_block: 240 / 240 - Time: 0.393 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.103 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 7248/7248 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 978 Number of blocks in projector: 978 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: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 170 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 96 Use standard eigh solver. Tree of FC basis block matrices: - (978, 957), data: False |-- (96, 96), data: True |-- (170, 165), data: True |-- (170, 165), data: True |-- (170, 165), data: True |-- (180, 178), data: True |-- (192, 188), 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 03:48:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:48:00]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmmn (59) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.784672990000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.461965350000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.108313050000001 Atomic positions (fractional): 1 Ge 0.50000000000000 0.10992106696686 0.32684625278219 72.640 2 Ge 0.50000000000000 0.89007893303314 0.32684625278219 72.640 3 Ge 0.29799717199273 0.00000000000000 0.05736218040015 72.640 4 Ge 0.70200282800727 0.00000000000000 0.05736218040015 72.640 5 Ge 0.79799717199273 0.50000000000000 0.94263781959985 72.640 6 Ge 0.20200282800727 0.50000000000000 0.94263781959985 72.640 7 Ge 0.00000000000000 0.39007893303314 0.67315374721781 72.640 8 Ge 0.00000000000000 0.60992106696686 0.67315374721781 72.640 9 Rb 0.50000000000000 0.50000000000000 0.43058442289053 85.468 10 Rb 0.00000000000000 0.00000000000000 0.56941557710947 85.468 11 Rb 0.00000000000000 0.76404793001829 0.16738456762698 85.468 12 Rb 0.00000000000000 0.23595206998171 0.16738456762698 85.468 13 Rb 0.50000000000000 0.73595206998171 0.83261543237302 85.468 14 Rb 0.50000000000000 0.26404793001829 0.83261543237302 85.468 15 Au 0.50000000000000 0.00000000000000 0.69101971833295 196.967 16 Au 0.00000000000000 0.50000000000000 0.30898028166705 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.569345980000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.461965350000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.324939150000006 Atomic positions (fractional): 1 Ge 0.25000000000000 0.10992106696686 0.10894875092740 72.640 > 1 2 Ge 0.75000000000000 0.10992106696686 0.10894875092740 72.640 > 1 3 Ge 0.25000000000000 0.10992106696686 0.44228208426073 72.640 > 1 4 Ge 0.75000000000000 0.10992106696686 0.44228208426073 72.640 > 1 5 Ge 0.25000000000000 0.10992106696686 0.77561541759406 72.640 > 1 6 Ge 0.75000000000000 0.10992106696686 0.77561541759406 72.640 > 1 7 Ge 0.25000000000000 0.89007893303314 0.10894875092740 72.640 > 7 8 Ge 0.75000000000000 0.89007893303314 0.10894875092740 72.640 > 7 9 Ge 0.25000000000000 0.89007893303314 0.44228208426073 72.640 > 7 10 Ge 0.75000000000000 0.89007893303314 0.44228208426073 72.640 > 7 11 Ge 0.25000000000000 0.89007893303314 0.77561541759406 72.640 > 7 12 Ge 0.75000000000000 0.89007893303314 0.77561541759406 72.640 > 7 13 Ge 0.14899858599637 0.00000000000000 0.01912072680005 72.640 > 13 14 Ge 0.64899858599637 0.00000000000000 0.01912072680005 72.640 > 13 15 Ge 0.14899858599637 0.00000000000000 0.35245406013338 72.640 > 13 16 Ge 0.64899858599637 0.00000000000000 0.35245406013338 72.640 > 13 17 Ge 0.14899858599637 0.00000000000000 0.68578739346672 72.640 > 13 18 Ge 0.64899858599637 0.00000000000000 0.68578739346672 72.640 > 13 19 Ge 0.35100141400363 0.00000000000000 0.01912072680005 72.640 > 19 20 Ge 0.85100141400363 0.00000000000000 0.01912072680005 72.640 > 19 21 Ge 0.35100141400363 0.00000000000000 0.35245406013338 72.640 > 19 22 Ge 0.85100141400363 0.00000000000000 0.35245406013338 72.640 > 19 23 Ge 0.35100141400363 0.00000000000000 0.68578739346672 72.640 > 19 24 Ge 0.85100141400363 0.00000000000000 0.68578739346672 72.640 > 19 25 Ge 0.39899858599637 0.50000000000000 0.31421260653328 72.640 > 25 26 Ge 0.89899858599637 0.50000000000000 0.31421260653328 72.640 > 25 27 Ge 0.39899858599637 0.50000000000000 0.64754593986662 72.640 > 25 28 Ge 0.89899858599637 0.50000000000000 0.64754593986662 72.640 > 25 29 Ge 0.39899858599637 0.50000000000000 0.98087927319995 72.640 > 25 30 Ge 0.89899858599637 0.50000000000000 0.98087927319995 72.640 > 25 31 Ge 0.10100141400363 0.50000000000000 0.31421260653328 72.640 > 31 32 Ge 0.60100141400363 0.50000000000000 0.31421260653328 72.640 > 31 33 Ge 0.10100141400363 0.50000000000000 0.64754593986662 72.640 > 31 34 Ge 0.60100141400363 0.50000000000000 0.64754593986662 72.640 > 31 35 Ge 0.10100141400363 0.50000000000000 0.98087927319995 72.640 > 31 36 Ge 0.60100141400363 0.50000000000000 0.98087927319995 72.640 > 31 37 Ge 0.00000000000000 0.39007893303314 0.22438458240594 72.640 > 37 38 Ge 0.50000000000000 0.39007893303314 0.22438458240594 72.640 > 37 39 Ge 0.00000000000000 0.39007893303314 0.55771791573927 72.640 > 37 40 Ge 0.50000000000000 0.39007893303314 0.55771791573927 72.640 > 37 41 Ge 0.00000000000000 0.39007893303314 0.89105124907260 72.640 > 37 42 Ge 0.50000000000000 0.39007893303314 0.89105124907260 72.640 > 37 43 Ge 0.00000000000000 0.60992106696686 0.22438458240594 72.640 > 43 44 Ge 0.50000000000000 0.60992106696686 0.22438458240594 72.640 > 43 45 Ge 0.00000000000000 0.60992106696686 0.55771791573927 72.640 > 43 46 Ge 0.50000000000000 0.60992106696686 0.55771791573927 72.640 > 43 47 Ge 0.00000000000000 0.60992106696686 0.89105124907260 72.640 > 43 48 Ge 0.50000000000000 0.60992106696686 0.89105124907260 72.640 > 43 49 Rb 0.25000000000000 0.50000000000000 0.14352814096351 85.468 > 49 50 Rb 0.75000000000000 0.50000000000000 0.14352814096351 85.468 > 49 51 Rb 0.25000000000000 0.50000000000000 0.47686147429684 85.468 > 49 52 Rb 0.75000000000000 0.50000000000000 0.47686147429684 85.468 > 49 53 Rb 0.25000000000000 0.50000000000000 0.81019480763017 85.468 > 49 54 Rb 0.75000000000000 0.50000000000000 0.81019480763017 85.468 > 49 55 Rb 0.00000000000000 0.00000000000000 0.18980519236982 85.468 > 55 56 Rb 0.50000000000000 0.00000000000000 0.18980519236982 85.468 > 55 57 Rb 0.00000000000000 0.00000000000000 0.52313852570316 85.468 > 55 58 Rb 0.50000000000000 0.00000000000000 0.52313852570316 85.468 > 55 59 Rb 0.00000000000000 0.00000000000000 0.85647185903649 85.468 > 55 60 Rb 0.50000000000000 0.00000000000000 0.85647185903649 85.468 > 55 61 Rb 0.00000000000000 0.76404793001829 0.05579485587566 85.468 > 61 62 Rb 0.50000000000000 0.76404793001829 0.05579485587566 85.468 > 61 63 Rb 0.00000000000000 0.76404793001829 0.38912818920899 85.468 > 61 64 Rb 0.50000000000000 0.76404793001829 0.38912818920899 85.468 > 61 65 Rb 0.00000000000000 0.76404793001829 0.72246152254233 85.468 > 61 66 Rb 0.50000000000000 0.76404793001829 0.72246152254233 85.468 > 61 67 Rb 0.00000000000000 0.23595206998171 0.05579485587566 85.468 > 67 68 Rb 0.50000000000000 0.23595206998171 0.05579485587566 85.468 > 67 69 Rb 0.00000000000000 0.23595206998171 0.38912818920899 85.468 > 67 70 Rb 0.50000000000000 0.23595206998171 0.38912818920899 85.468 > 67 71 Rb 0.00000000000000 0.23595206998171 0.72246152254233 85.468 > 67 72 Rb 0.50000000000000 0.23595206998171 0.72246152254233 85.468 > 67 73 Rb 0.25000000000000 0.73595206998171 0.27753847745767 85.468 > 73 74 Rb 0.75000000000000 0.73595206998171 0.27753847745767 85.468 > 73 75 Rb 0.25000000000000 0.73595206998171 0.61087181079101 85.468 > 73 76 Rb 0.75000000000000 0.73595206998171 0.61087181079101 85.468 > 73 77 Rb 0.25000000000000 0.73595206998171 0.94420514412434 85.468 > 73 78 Rb 0.75000000000000 0.73595206998171 0.94420514412434 85.468 > 73 79 Rb 0.25000000000000 0.26404793001829 0.27753847745767 85.468 > 79 80 Rb 0.75000000000000 0.26404793001829 0.27753847745767 85.468 > 79 81 Rb 0.25000000000000 0.26404793001829 0.61087181079101 85.468 > 79 82 Rb 0.75000000000000 0.26404793001829 0.61087181079101 85.468 > 79 83 Rb 0.25000000000000 0.26404793001829 0.94420514412434 85.468 > 79 84 Rb 0.75000000000000 0.26404793001829 0.94420514412434 85.468 > 79 85 Au 0.25000000000000 0.00000000000000 0.23033990611098 196.967 > 85 86 Au 0.75000000000000 0.00000000000000 0.23033990611098 196.967 > 85 87 Au 0.25000000000000 0.00000000000000 0.56367323944432 196.967 > 85 88 Au 0.75000000000000 0.00000000000000 0.56367323944432 196.967 > 85 89 Au 0.25000000000000 0.00000000000000 0.89700657277765 196.967 > 85 90 Au 0.75000000000000 0.00000000000000 0.89700657277765 196.967 > 85 91 Au 0.00000000000000 0.50000000000000 0.10299342722235 196.967 > 91 92 Au 0.50000000000000 0.50000000000000 0.10299342722235 196.967 > 91 93 Au 0.00000000000000 0.50000000000000 0.43632676055568 196.967 > 91 94 Au 0.50000000000000 0.50000000000000 0.43632676055568 196.967 > 91 95 Au 0.00000000000000 0.50000000000000 0.76966009388902 196.967 > 91 96 Au 0.50000000000000 0.50000000000000 0.76966009388902 196.967 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4239362 0.0000000 0.0000000 0.0000000 6.0879958 0.0000000 0.0000000 0.0000000 23.5872440 -------------------------- Born effective charges -------------------------- 1 Ge -0.6617762 0.0000000 0.0000000 0.0000000 -0.9545305 0.0975840 0.0000000 -0.4685082 -1.3024322 2 Ge -0.6617762 0.0000000 0.0000000 0.0000000 -0.9545305 -0.0975840 0.0000000 0.4685082 -1.3024322 3 Ge -0.7208134 0.0000000 0.1158649 0.0000000 -0.5957465 0.0000000 -0.4196360 0.0000000 -1.5890801 4 Ge -0.7208134 0.0000000 -0.1158649 0.0000000 -0.5957465 0.0000000 0.4196360 0.0000000 -1.5890801 5 Ge -0.7208134 0.0000000 -0.1158649 0.0000000 -0.5957465 0.0000000 0.4196360 0.0000000 -1.5890801 6 Ge -0.7208134 0.0000000 0.1158649 0.0000000 -0.5957465 0.0000000 -0.4196360 0.0000000 -1.5890801 7 Ge -0.6617762 0.0000000 0.0000000 0.0000000 -0.9545305 0.0975840 0.0000000 -0.4685082 -1.3024322 8 Ge -0.6617762 0.0000000 0.0000000 0.0000000 -0.9545305 -0.0975840 0.0000000 0.4685082 -1.3024322 9 Rb 1.7602380 0.0000000 0.0000000 0.0000000 0.9297077 0.0000000 0.0000000 0.0000000 1.6002543 10 Rb 1.7602380 0.0000000 0.0000000 0.0000000 0.9297077 0.0000000 0.0000000 0.0000000 1.6002543 11 Rb 0.8781287 0.0000000 0.0000000 0.0000000 1.4759803 0.0734014 0.0000000 0.2301345 0.9052606 12 Rb 0.8781287 0.0000000 0.0000000 0.0000000 1.4759803 -0.0734014 0.0000000 -0.2301345 0.9052606 13 Rb 0.8781287 0.0000000 0.0000000 0.0000000 1.4759803 0.0734014 0.0000000 0.2301345 0.9052606 14 Rb 0.8781287 0.0000000 0.0000000 0.0000000 1.4759803 -0.0734014 0.0000000 -0.2301345 0.9052606 15 Au -0.7513164 0.0000000 0.0000000 0.0000000 -0.7811142 0.0000000 0.0000000 0.0000000 2.3722492 16 Au -0.7513164 0.0000000 0.0000000 0.0000000 -0.7811142 0.0000000 0.0000000 0.0000000 2.3722492 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) 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 03:48:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:48:13]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmmn (59) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.784672990000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.461965350000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.108313050000001 Atomic positions (fractional): 1 Ge 0.50000000000000 0.10992106696686 0.32684625278219 72.640 2 Ge 0.50000000000000 0.89007893303314 0.32684625278219 72.640 3 Ge 0.29799717199273 0.00000000000000 0.05736218040015 72.640 4 Ge 0.70200282800727 0.00000000000000 0.05736218040015 72.640 5 Ge 0.79799717199273 0.50000000000000 0.94263781959985 72.640 6 Ge 0.20200282800727 0.50000000000000 0.94263781959985 72.640 7 Ge 0.00000000000000 0.39007893303314 0.67315374721781 72.640 8 Ge 0.00000000000000 0.60992106696686 0.67315374721781 72.640 9 Rb 0.50000000000000 0.50000000000000 0.43058442289053 85.468 10 Rb 0.00000000000000 0.00000000000000 0.56941557710947 85.468 11 Rb 0.00000000000000 0.76404793001829 0.16738456762698 85.468 12 Rb 0.00000000000000 0.23595206998171 0.16738456762698 85.468 13 Rb 0.50000000000000 0.73595206998171 0.83261543237302 85.468 14 Rb 0.50000000000000 0.26404793001829 0.83261543237302 85.468 15 Au 0.50000000000000 0.00000000000000 0.69101971833295 196.967 16 Au 0.00000000000000 0.50000000000000 0.30898028166705 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.569345980000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.461965350000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.324939150000006 Atomic positions (fractional): 1 Ge 0.25000000000000 0.10992106696686 0.10894875092740 72.640 > 1 2 Ge 0.75000000000000 0.10992106696686 0.10894875092740 72.640 > 1 3 Ge 0.25000000000000 0.10992106696686 0.44228208426073 72.640 > 1 4 Ge 0.75000000000000 0.10992106696686 0.44228208426073 72.640 > 1 5 Ge 0.25000000000000 0.10992106696686 0.77561541759406 72.640 > 1 6 Ge 0.75000000000000 0.10992106696686 0.77561541759406 72.640 > 1 7 Ge 0.25000000000000 0.89007893303314 0.10894875092740 72.640 > 7 8 Ge 0.75000000000000 0.89007893303314 0.10894875092740 72.640 > 7 9 Ge 0.25000000000000 0.89007893303314 0.44228208426073 72.640 > 7 10 Ge 0.75000000000000 0.89007893303314 0.44228208426073 72.640 > 7 11 Ge 0.25000000000000 0.89007893303314 0.77561541759406 72.640 > 7 12 Ge 0.75000000000000 0.89007893303314 0.77561541759406 72.640 > 7 13 Ge 0.14899858599637 0.00000000000000 0.01912072680005 72.640 > 13 14 Ge 0.64899858599637 0.00000000000000 0.01912072680005 72.640 > 13 15 Ge 0.14899858599637 0.00000000000000 0.35245406013338 72.640 > 13 16 Ge 0.64899858599637 0.00000000000000 0.35245406013338 72.640 > 13 17 Ge 0.14899858599637 0.00000000000000 0.68578739346672 72.640 > 13 18 Ge 0.64899858599637 0.00000000000000 0.68578739346672 72.640 > 13 19 Ge 0.35100141400363 0.00000000000000 0.01912072680005 72.640 > 19 20 Ge 0.85100141400363 0.00000000000000 0.01912072680005 72.640 > 19 21 Ge 0.35100141400363 0.00000000000000 0.35245406013338 72.640 > 19 22 Ge 0.85100141400363 0.00000000000000 0.35245406013338 72.640 > 19 23 Ge 0.35100141400363 0.00000000000000 0.68578739346672 72.640 > 19 24 Ge 0.85100141400363 0.00000000000000 0.68578739346672 72.640 > 19 25 Ge 0.39899858599637 0.50000000000000 0.31421260653328 72.640 > 25 26 Ge 0.89899858599637 0.50000000000000 0.31421260653328 72.640 > 25 27 Ge 0.39899858599637 0.50000000000000 0.64754593986662 72.640 > 25 28 Ge 0.89899858599637 0.50000000000000 0.64754593986662 72.640 > 25 29 Ge 0.39899858599637 0.50000000000000 0.98087927319995 72.640 > 25 30 Ge 0.89899858599637 0.50000000000000 0.98087927319995 72.640 > 25 31 Ge 0.10100141400363 0.50000000000000 0.31421260653328 72.640 > 31 32 Ge 0.60100141400363 0.50000000000000 0.31421260653328 72.640 > 31 33 Ge 0.10100141400363 0.50000000000000 0.64754593986662 72.640 > 31 34 Ge 0.60100141400363 0.50000000000000 0.64754593986662 72.640 > 31 35 Ge 0.10100141400363 0.50000000000000 0.98087927319995 72.640 > 31 36 Ge 0.60100141400363 0.50000000000000 0.98087927319995 72.640 > 31 37 Ge 0.00000000000000 0.39007893303314 0.22438458240594 72.640 > 37 38 Ge 0.50000000000000 0.39007893303314 0.22438458240594 72.640 > 37 39 Ge 0.00000000000000 0.39007893303314 0.55771791573927 72.640 > 37 40 Ge 0.50000000000000 0.39007893303314 0.55771791573927 72.640 > 37 41 Ge 0.00000000000000 0.39007893303314 0.89105124907260 72.640 > 37 42 Ge 0.50000000000000 0.39007893303314 0.89105124907260 72.640 > 37 43 Ge 0.00000000000000 0.60992106696686 0.22438458240594 72.640 > 43 44 Ge 0.50000000000000 0.60992106696686 0.22438458240594 72.640 > 43 45 Ge 0.00000000000000 0.60992106696686 0.55771791573927 72.640 > 43 46 Ge 0.50000000000000 0.60992106696686 0.55771791573927 72.640 > 43 47 Ge 0.00000000000000 0.60992106696686 0.89105124907260 72.640 > 43 48 Ge 0.50000000000000 0.60992106696686 0.89105124907260 72.640 > 43 49 Rb 0.25000000000000 0.50000000000000 0.14352814096351 85.468 > 49 50 Rb 0.75000000000000 0.50000000000000 0.14352814096351 85.468 > 49 51 Rb 0.25000000000000 0.50000000000000 0.47686147429684 85.468 > 49 52 Rb 0.75000000000000 0.50000000000000 0.47686147429684 85.468 > 49 53 Rb 0.25000000000000 0.50000000000000 0.81019480763017 85.468 > 49 54 Rb 0.75000000000000 0.50000000000000 0.81019480763017 85.468 > 49 55 Rb 0.00000000000000 0.00000000000000 0.18980519236982 85.468 > 55 56 Rb 0.50000000000000 0.00000000000000 0.18980519236982 85.468 > 55 57 Rb 0.00000000000000 0.00000000000000 0.52313852570316 85.468 > 55 58 Rb 0.50000000000000 0.00000000000000 0.52313852570316 85.468 > 55 59 Rb 0.00000000000000 0.00000000000000 0.85647185903649 85.468 > 55 60 Rb 0.50000000000000 0.00000000000000 0.85647185903649 85.468 > 55 61 Rb 0.00000000000000 0.76404793001829 0.05579485587566 85.468 > 61 62 Rb 0.50000000000000 0.76404793001829 0.05579485587566 85.468 > 61 63 Rb 0.00000000000000 0.76404793001829 0.38912818920899 85.468 > 61 64 Rb 0.50000000000000 0.76404793001829 0.38912818920899 85.468 > 61 65 Rb 0.00000000000000 0.76404793001829 0.72246152254233 85.468 > 61 66 Rb 0.50000000000000 0.76404793001829 0.72246152254233 85.468 > 61 67 Rb 0.00000000000000 0.23595206998171 0.05579485587566 85.468 > 67 68 Rb 0.50000000000000 0.23595206998171 0.05579485587566 85.468 > 67 69 Rb 0.00000000000000 0.23595206998171 0.38912818920899 85.468 > 67 70 Rb 0.50000000000000 0.23595206998171 0.38912818920899 85.468 > 67 71 Rb 0.00000000000000 0.23595206998171 0.72246152254233 85.468 > 67 72 Rb 0.50000000000000 0.23595206998171 0.72246152254233 85.468 > 67 73 Rb 0.25000000000000 0.73595206998171 0.27753847745767 85.468 > 73 74 Rb 0.75000000000000 0.73595206998171 0.27753847745767 85.468 > 73 75 Rb 0.25000000000000 0.73595206998171 0.61087181079101 85.468 > 73 76 Rb 0.75000000000000 0.73595206998171 0.61087181079101 85.468 > 73 77 Rb 0.25000000000000 0.73595206998171 0.94420514412434 85.468 > 73 78 Rb 0.75000000000000 0.73595206998171 0.94420514412434 85.468 > 73 79 Rb 0.25000000000000 0.26404793001829 0.27753847745767 85.468 > 79 80 Rb 0.75000000000000 0.26404793001829 0.27753847745767 85.468 > 79 81 Rb 0.25000000000000 0.26404793001829 0.61087181079101 85.468 > 79 82 Rb 0.75000000000000 0.26404793001829 0.61087181079101 85.468 > 79 83 Rb 0.25000000000000 0.26404793001829 0.94420514412434 85.468 > 79 84 Rb 0.75000000000000 0.26404793001829 0.94420514412434 85.468 > 79 85 Au 0.25000000000000 0.00000000000000 0.23033990611098 196.967 > 85 86 Au 0.75000000000000 0.00000000000000 0.23033990611098 196.967 > 85 87 Au 0.25000000000000 0.00000000000000 0.56367323944432 196.967 > 85 88 Au 0.75000000000000 0.00000000000000 0.56367323944432 196.967 > 85 89 Au 0.25000000000000 0.00000000000000 0.89700657277765 196.967 > 85 90 Au 0.75000000000000 0.00000000000000 0.89700657277765 196.967 > 85 91 Au 0.00000000000000 0.50000000000000 0.10299342722235 196.967 > 91 92 Au 0.50000000000000 0.50000000000000 0.10299342722235 196.967 > 91 93 Au 0.00000000000000 0.50000000000000 0.43632676055568 196.967 > 91 94 Au 0.50000000000000 0.50000000000000 0.43632676055568 196.967 > 91 95 Au 0.00000000000000 0.50000000000000 0.76966009388902 196.967 > 91 96 Au 0.50000000000000 0.50000000000000 0.76966009388902 196.967 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4239362 0.0000000 0.0000000 0.0000000 6.0879958 0.0000000 0.0000000 0.0000000 23.5872440 -------------------------- Born effective charges -------------------------- 1 Ge -0.6617762 0.0000000 0.0000000 0.0000000 -0.9545305 0.0975840 0.0000000 -0.4685082 -1.3024322 2 Ge -0.6617762 0.0000000 0.0000000 0.0000000 -0.9545305 -0.0975840 0.0000000 0.4685082 -1.3024322 3 Ge -0.7208134 0.0000000 0.1158649 0.0000000 -0.5957465 0.0000000 -0.4196360 0.0000000 -1.5890801 4 Ge -0.7208134 0.0000000 -0.1158649 0.0000000 -0.5957465 0.0000000 0.4196360 0.0000000 -1.5890801 5 Ge -0.7208134 0.0000000 -0.1158649 0.0000000 -0.5957465 0.0000000 0.4196360 0.0000000 -1.5890801 6 Ge -0.7208134 0.0000000 0.1158649 0.0000000 -0.5957465 0.0000000 -0.4196360 0.0000000 -1.5890801 7 Ge -0.6617762 0.0000000 0.0000000 0.0000000 -0.9545305 0.0975840 0.0000000 -0.4685082 -1.3024322 8 Ge -0.6617762 0.0000000 0.0000000 0.0000000 -0.9545305 -0.0975840 0.0000000 0.4685082 -1.3024322 9 Rb 1.7602380 0.0000000 0.0000000 0.0000000 0.9297077 0.0000000 0.0000000 0.0000000 1.6002543 10 Rb 1.7602380 0.0000000 0.0000000 0.0000000 0.9297077 0.0000000 0.0000000 0.0000000 1.6002543 11 Rb 0.8781287 0.0000000 0.0000000 0.0000000 1.4759803 0.0734014 0.0000000 0.2301345 0.9052606 12 Rb 0.8781287 0.0000000 0.0000000 0.0000000 1.4759803 -0.0734014 0.0000000 -0.2301345 0.9052606 13 Rb 0.8781287 0.0000000 0.0000000 0.0000000 1.4759803 0.0734014 0.0000000 0.2301345 0.9052606 14 Rb 0.8781287 0.0000000 0.0000000 0.0000000 1.4759803 -0.0734014 0.0000000 -0.2301345 0.9052606 15 Au -0.7513164 0.0000000 0.0000000 0.0000000 -0.7811142 0.0000000 0.0000000 0.0000000 2.3722492 16 Au -0.7513164 0.0000000 0.0000000 0.0000000 -0.7811142 0.0000000 0.0000000 0.0000000 2.3722492 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) 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 8 ] 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: 0.52, Number of G-points: 297, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 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 0.659 ( 0.000 0.000 0.000) 0.000 0.808 ( 0.000 0.000 0.000) 0.000 0.887 ( 0.000 0.000 0.000) 0.000 0.976 ( 0.000 0.000 0.000) 0.000 1.143 ( 0.000 0.000 0.000) 0.000 1.226 ( 0.000 0.000 0.000) 0.000 1.226 ( 0.000 0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.946 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.072 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.675 ( 0.000 0.000 0.000) 0.000 2.869 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 3.433 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.677 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 4.888 ( 0.000 0.000 0.000) 0.000 4.924 ( 0.000 0.000 0.000) 0.000 5.827 ( 0.000 0.000 0.000) 0.000 5.827 ( 0.000 0.000 0.000) 0.000 6.004 ( 0.000 0.000 0.000) 0.000 6.005 ( 0.000 0.000 0.000) 0.000 6.024 ( 0.000 0.000 0.000) 0.000 6.026 ( 0.000 0.000 0.000) 0.000 6.026 ( 0.000 0.000 0.000) 0.000 6.032 ( 0.000 0.000 0.000) 0.000 7.811 ( 0.000 0.000 0.000) 0.000 7.828 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.172 ( 8.410 0.000 0.000) 8.410 0.251 ( 11.751 0.000 0.000) 11.751 0.529 ( 21.962 0.000 0.000) 21.962 0.810 ( 1.433 0.000 0.000) 1.433 0.830 ( -4.047 0.000 0.000) 4.047 0.835 ( 14.065 0.000 0.000) 14.065 0.959 ( -1.599 0.000 0.000) 1.599 1.122 ( -2.215 0.000 0.000) 2.215 1.236 ( 0.912 0.000 0.000) 0.912 1.280 ( 1.057 0.000 0.000) 1.057 1.318 ( 4.780 0.000 0.000) 4.780 1.398 ( 4.634 0.000 0.000) 4.634 1.651 ( -0.120 0.000 0.000) 0.120 1.677 ( 0.287 0.000 0.000) 0.287 1.725 ( -0.162 0.000 0.000) 0.162 1.783 ( 1.198 0.000 0.000) 1.198 1.813 ( -1.453 0.000 0.000) 1.453 1.972 ( -5.580 0.000 0.000) 5.580 2.008 ( -1.000 0.000 0.000) 1.000 2.013 ( -0.305 0.000 0.000) 0.305 2.088 ( -0.032 0.000 0.000) 0.032 2.116 ( 0.755 0.000 0.000) 0.755 2.169 ( 3.244 0.000 0.000) 3.244 2.174 ( -1.286 0.000 0.000) 1.286 2.466 ( -1.148 0.000 0.000) 1.148 2.638 ( -1.766 0.000 0.000) 1.766 2.674 ( 0.008 0.000 0.000) 0.008 2.839 ( -2.314 0.000 0.000) 2.314 2.862 ( -1.591 0.000 0.000) 1.591 2.921 ( -2.116 0.000 0.000) 2.116 3.470 ( 3.139 0.000 0.000) 3.139 3.475 ( 2.646 0.000 0.000) 2.646 3.675 ( -0.208 0.000 0.000) 0.208 3.688 ( -0.340 0.000 0.000) 0.340 3.709 ( -1.814 0.000 0.000) 1.814 3.712 ( -1.622 0.000 0.000) 1.622 4.899 ( 1.049 0.000 0.000) 1.049 4.932 ( 0.683 0.000 0.000) 0.683 5.816 ( -0.903 0.000 0.000) 0.903 5.818 ( -0.836 0.000 0.000) 0.836 5.998 ( -0.481 0.000 0.000) 0.481 6.001 ( -0.351 0.000 0.000) 0.351 6.010 ( -1.191 0.000 0.000) 1.191 6.018 ( -1.283 0.000 0.000) 1.283 6.038 ( 1.060 0.000 0.000) 1.060 6.039 ( 1.131 0.000 0.000) 1.131 7.801 ( -0.845 0.000 0.000) 0.845 7.817 ( -1.011 0.000 0.000) 1.011 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 8.222 0.000 0.000) 8.222 0.491 ( 10.976 0.000 0.000) 10.976 0.707 ( -1.434 0.000 0.000) 1.434 0.765 ( -1.497 0.000 0.000) 1.497 0.910 ( -2.954 0.000 0.000) 2.954 1.046 ( -5.061 0.000 0.000) 5.061 1.053 ( 17.139 0.000 0.000) 17.139 1.141 ( 13.093 0.000 0.000) 13.093 1.259 ( 1.213 0.000 0.000) 1.213 1.300 ( 0.540 0.000 0.000) 0.540 1.432 ( 5.363 0.000 0.000) 5.363 1.491 ( 3.887 0.000 0.000) 3.887 1.645 ( -0.558 0.000 0.000) 0.558 1.701 ( -1.768 0.000 0.000) 1.768 1.710 ( 3.313 0.000 0.000) 3.313 1.779 ( -1.514 0.000 0.000) 1.514 1.830 ( 2.831 0.000 0.000) 2.831 1.857 ( -4.981 0.000 0.000) 4.981 1.978 ( -2.001 0.000 0.000) 2.001 1.995 ( -1.509 0.000 0.000) 1.509 2.093 ( 0.671 0.000 0.000) 0.671 2.141 ( -1.486 0.000 0.000) 1.486 2.149 ( 2.374 0.000 0.000) 2.374 2.221 ( 1.570 0.000 0.000) 1.570 2.438 ( -1.342 0.000 0.000) 1.342 2.569 ( -4.653 0.000 0.000) 4.653 2.680 ( 0.629 0.000 0.000) 0.629 2.793 ( -1.786 0.000 0.000) 1.786 2.815 ( -2.701 0.000 0.000) 2.701 2.858 ( -3.560 0.000 0.000) 3.560 3.544 ( 3.480 0.000 0.000) 3.480 3.546 ( 3.542 0.000 0.000) 3.542 3.664 ( -2.103 0.000 0.000) 2.103 3.669 ( -2.157 0.000 0.000) 2.157 3.670 ( -0.216 0.000 0.000) 0.216 3.679 ( -0.456 0.000 0.000) 0.456 4.927 ( 1.382 0.000 0.000) 1.382 4.949 ( 0.780 0.000 0.000) 0.780 5.795 ( -0.905 0.000 0.000) 0.905 5.798 ( -0.903 0.000 0.000) 0.903 5.980 ( -1.511 0.000 0.000) 1.511 5.985 ( -1.655 0.000 0.000) 1.655 5.987 ( -0.497 0.000 0.000) 0.497 5.992 ( -0.494 0.000 0.000) 0.494 6.063 ( 1.144 0.000 0.000) 1.144 6.065 ( 1.157 0.000 0.000) 1.157 7.780 ( -1.021 0.000 0.000) 1.021 7.791 ( -1.314 0.000 0.000) 1.314 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 7.014 0.000 0.000) 7.014 0.637 ( -4.805 0.000 0.000) 4.805 0.708 ( 9.184 0.000 0.000) 9.184 0.769 ( 1.472 0.000 0.000) 1.472 0.844 ( -2.789 0.000 0.000) 2.789 0.911 ( -7.490 0.000 0.000) 7.490 1.284 ( 1.011 0.000 0.000) 1.011 1.300 ( -0.468 0.000 0.000) 0.468 1.314 ( 6.290 0.000 0.000) 6.290 1.330 ( 4.263 0.000 0.000) 4.263 1.545 ( 5.884 0.000 0.000) 5.884 1.564 ( 3.162 0.000 0.000) 3.162 1.621 ( -1.976 0.000 0.000) 1.976 1.651 ( -3.445 0.000 0.000) 3.445 1.758 ( -0.278 0.000 0.000) 0.278 1.777 ( -2.336 0.000 0.000) 2.336 1.810 ( 5.383 0.000 0.000) 5.383 1.889 ( 2.039 0.000 0.000) 2.039 1.917 ( -3.218 0.000 0.000) 3.218 1.951 ( -2.502 0.000 0.000) 2.502 2.116 ( 1.273 0.000 0.000) 1.273 2.127 ( 0.054 0.000 0.000) 0.054 2.203 ( 2.301 0.000 0.000) 2.301 2.233 ( -0.431 0.000 0.000) 0.431 2.418 ( -0.016 0.000 0.000) 0.016 2.465 ( -4.377 0.000 0.000) 4.377 2.705 ( 1.819 0.000 0.000) 1.819 2.755 ( -2.805 0.000 0.000) 2.805 2.769 ( -0.288 0.000 0.000) 0.288 2.790 ( -2.389 0.000 0.000) 2.389 3.600 ( 1.334 0.000 0.000) 1.334 3.602 ( 1.518 0.000 0.000) 1.518 3.633 ( -0.966 0.000 0.000) 0.966 3.634 ( -0.676 0.000 0.000) 0.676 3.667 ( 0.000 0.000 0.000) 0.000 3.670 ( -0.296 0.000 0.000) 0.296 4.951 ( 0.852 0.000 0.000) 0.852 4.959 ( 0.119 0.000 0.000) 0.119 5.782 ( -0.305 0.000 0.000) 0.305 5.783 ( -0.428 0.000 0.000) 0.428 5.955 ( -0.645 0.000 0.000) 0.645 5.957 ( -0.797 0.000 0.000) 0.797 5.980 ( -0.106 0.000 0.000) 0.106 5.983 ( -0.323 0.000 0.000) 0.323 6.081 ( 0.508 0.000 0.000) 0.508 6.083 ( 0.419 0.000 0.000) 0.419 7.765 ( -0.344 0.000 0.000) 0.344 7.768 ( -0.702 0.000 0.000) 0.702 ======================= Grid point 7 (5/60) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( 0.000 11.824 0.000) 11.824 0.275 ( 0.000 13.327 0.000) 13.327 0.463 ( 0.000 21.652 0.000) 21.652 0.608 ( 0.000 -5.014 0.000) 5.014 0.724 ( 0.000 -7.680 0.000) 7.680 0.907 ( 0.000 0.991 0.000) 0.991 1.153 ( 0.000 1.025 0.000) 1.025 1.176 ( 0.000 -0.452 0.000) 0.452 1.207 ( 0.000 -1.176 0.000) 1.176 1.227 ( 0.000 -4.229 0.000) 4.229 1.242 ( 0.000 1.022 0.000) 1.022 1.311 ( 0.000 -2.045 0.000) 2.045 1.604 ( 0.000 -1.555 0.000) 1.555 1.692 ( 0.000 -4.980 0.000) 4.980 1.758 ( 0.000 3.403 0.000) 3.403 1.780 ( 0.000 4.595 0.000) 4.595 1.843 ( 0.000 -0.571 0.000) 0.571 1.911 ( 0.000 -3.083 0.000) 3.083 1.996 ( 0.000 -3.731 0.000) 3.731 2.035 ( 0.000 -0.720 0.000) 0.720 2.087 ( 0.000 0.184 0.000) 0.184 2.117 ( 0.000 1.724 0.000) 1.724 2.140 ( 0.000 1.053 0.000) 1.053 2.178 ( 0.000 -0.928 0.000) 0.928 2.508 ( 0.000 2.686 0.000) 2.686 2.617 ( 0.000 0.586 0.000) 0.586 2.640 ( 0.000 -2.830 0.000) 2.830 2.647 ( 0.000 -0.584 0.000) 0.584 2.949 ( 0.000 6.657 0.000) 6.657 3.199 ( 0.000 -3.901 0.000) 3.901 3.435 ( 0.000 0.121 0.000) 0.121 3.441 ( 0.000 -0.120 0.000) 0.120 3.680 ( 0.000 0.275 0.000) 0.275 3.695 ( 0.000 -0.329 0.000) 0.329 3.731 ( 0.000 0.074 0.000) 0.074 3.731 ( 0.000 0.074 0.000) 0.074 4.893 ( 0.000 0.511 0.000) 0.511 4.919 ( 0.000 -0.500 0.000) 0.500 5.827 ( 0.000 0.010 0.000) 0.010 5.827 ( 0.000 -0.016 0.000) 0.016 6.004 ( 0.000 0.021 0.000) 0.021 6.005 ( 0.000 -0.020 0.000) 0.020 6.025 ( 0.000 0.119 0.000) 0.119 6.026 ( 0.000 -0.000 0.000) 0.000 6.026 ( 0.000 -0.000 0.000) 0.000 6.031 ( 0.000 -0.112 0.000) 0.112 7.813 ( 0.000 0.243 0.000) 0.243 7.826 ( 0.000 -0.242 0.000) 0.242 ======================= Grid point 8 (6/60) ======================= q-point: ( 0.14 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 3.325 10.153 0.000) 10.684 0.409 ( 7.249 9.949 0.000) 12.309 0.631 ( 10.149 7.655 0.000) 12.712 0.749 ( 7.423 -2.937 0.000) 7.983 0.758 ( 7.735 -5.009 0.000) 9.215 0.884 ( 2.652 2.441 0.000) 3.605 1.047 ( -5.297 3.887 0.000) 6.570 1.137 ( -2.023 1.080 0.000) 2.293 1.224 ( 1.019 -1.242 0.000) 1.606 1.234 ( 1.160 -4.570 0.000) 4.715 1.318 ( 4.538 0.597 0.000) 4.577 1.380 ( 5.051 -1.590 0.000) 5.295 1.599 ( 0.040 -1.387 0.000) 1.388 1.675 ( -1.263 -4.309 0.000) 4.490 1.769 ( -0.560 4.237 0.000) 4.274 1.769 ( 0.387 1.120 0.000) 1.185 1.852 ( 1.032 1.638 0.000) 1.936 1.925 ( -2.643 -3.174 0.000) 4.131 1.997 ( 1.309 -1.641 0.000) 2.099 2.023 ( -1.022 -0.035 0.000) 1.023 2.090 ( -1.073 0.784 0.000) 1.329 2.091 ( 0.429 -0.754 0.000) 0.867 2.171 ( -0.596 -0.386 0.000) 0.710 2.177 ( 2.168 0.111 0.000) 2.171 2.478 ( -1.559 1.626 0.000) 2.252 2.599 ( -2.436 -3.138 0.000) 3.972 2.676 ( 1.052 0.121 0.000) 1.059 2.715 ( 4.405 -3.907 0.000) 5.888 2.907 ( -3.437 5.537 0.000) 6.516 3.057 ( -8.602 1.973 0.000) 8.825 3.470 ( 3.063 0.026 0.000) 3.063 3.471 ( 2.721 -0.163 0.000) 2.726 3.677 ( -0.248 0.226 0.000) 0.335 3.688 ( -0.470 -0.109 0.000) 0.482 3.710 ( -1.808 0.083 0.000) 1.810 3.712 ( -1.673 0.023 0.000) 1.673 4.904 ( 1.012 0.487 0.000) 1.123 4.929 ( 0.766 -0.398 0.000) 0.864 5.816 ( -0.892 0.024 0.000) 0.892 5.817 ( -0.845 -0.027 0.000) 0.845 5.998 ( -0.477 0.027 0.000) 0.478 6.000 ( -0.391 -0.066 0.000) 0.396 6.012 ( -1.202 0.102 0.000) 1.206 6.017 ( -1.264 -0.102 0.000) 1.268 6.038 ( 1.065 0.009 0.000) 1.065 6.039 ( 1.116 -0.015 0.000) 1.116 7.804 ( -0.870 0.217 0.000) 0.897 7.815 ( -0.987 -0.218 0.000) 1.011 ======================= Grid point 9 (7/60) ======================= q-point: ( 0.29 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 5.200 4.870 0.000) 7.125 0.559 ( 7.322 4.667 0.000) 8.683 0.660 ( -1.395 -2.754 0.000) 3.087 0.777 ( -0.248 0.311 0.000) 0.397 0.954 ( -3.160 2.657 0.000) 4.129 1.014 ( -2.178 -2.776 0.000) 3.529 1.098 ( 16.248 4.092 0.000) 16.755 1.154 ( 7.678 1.622 0.000) 7.848 1.249 ( 1.319 -1.138 0.000) 1.742 1.278 ( 3.552 -2.289 0.000) 4.226 1.406 ( 3.202 -1.320 0.000) 3.463 1.473 ( 3.042 -2.028 0.000) 3.656 1.628 ( 2.930 -0.513 0.000) 2.975 1.654 ( -0.300 -2.614 0.000) 2.631 1.752 ( -1.227 1.272 0.000) 1.767 1.768 ( -0.195 -1.016 0.000) 1.034 1.862 ( -1.997 1.716 0.000) 2.633 1.878 ( 1.083 3.038 0.000) 3.225 1.997 ( -1.565 1.335 0.000) 2.057 2.000 ( -1.124 0.292 0.000) 1.162 2.080 ( 0.121 -1.065 0.000) 1.072 2.094 ( -0.526 -2.794 0.000) 2.843 2.175 ( 1.589 1.269 0.000) 2.033 2.220 ( 1.753 -0.310 0.000) 1.780 2.444 ( -1.671 0.820 0.000) 1.861 2.534 ( -3.787 -2.801 0.000) 4.710 2.690 ( 0.554 0.877 0.000) 1.037 2.759 ( 0.307 -2.936 0.000) 2.952 2.831 ( -3.340 3.120 0.000) 4.571 2.900 ( -6.403 1.287 0.000) 6.531 3.542 ( 3.560 -0.111 0.000) 3.562 3.545 ( 3.535 -0.084 0.000) 3.536 3.665 ( -2.145 0.061 0.000) 2.146 3.669 ( -2.177 -0.064 0.000) 2.178 3.671 ( -0.261 0.146 0.000) 0.299 3.678 ( -0.449 -0.088 0.000) 0.457 4.930 ( 1.280 0.345 0.000) 1.325 4.946 ( 0.823 -0.242 0.000) 0.858 5.796 ( -0.903 0.039 0.000) 0.904 5.798 ( -0.902 -0.038 0.000) 0.903 5.981 ( -1.518 0.058 0.000) 1.519 5.984 ( -1.611 -0.075 0.000) 1.613 5.987 ( -0.510 0.050 0.000) 0.512 5.991 ( -0.503 -0.096 0.000) 0.512 6.063 ( 1.142 0.016 0.000) 1.143 6.065 ( 1.151 -0.037 0.000) 1.151 7.782 ( -1.063 0.149 0.000) 1.074 7.789 ( -1.271 -0.150 0.000) 1.280 ======================= Grid point 10 (8/60) ======================= q-point: ( 0.43 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 4.951 0.605 0.000) 4.988 0.601 ( -3.273 -2.713 0.000) 4.251 0.726 ( 7.297 1.752 0.000) 7.504 0.798 ( 1.596 1.524 0.000) 2.207 0.883 ( -3.142 2.714 0.000) 4.152 0.903 ( -6.115 -0.471 0.000) 6.134 1.247 ( 1.534 -1.904 0.000) 2.445 1.258 ( 0.403 -1.027 0.000) 1.103 1.350 ( 5.130 1.554 0.000) 5.360 1.372 ( 2.516 1.071 0.000) 2.735 1.472 ( 3.795 -3.622 0.000) 5.246 1.508 ( 0.643 -3.908 0.000) 3.960 1.665 ( 0.911 1.043 0.000) 1.385 1.681 ( 0.223 3.248 0.000) 3.255 1.734 ( 0.887 -2.437 0.000) 2.594 1.762 ( -0.767 -0.370 0.000) 0.852 1.867 ( 2.101 3.380 0.000) 3.980 1.897 ( 0.529 0.645 0.000) 0.834 1.952 ( -2.071 3.302 0.000) 3.898 1.962 ( -2.054 1.260 0.000) 2.410 2.091 ( 0.489 -3.136 0.000) 3.174 2.091 ( 0.674 -2.343 0.000) 2.438 2.220 ( 1.922 1.235 0.000) 2.285 2.241 ( 0.029 0.473 0.000) 0.474 2.416 ( -0.442 -0.047 0.000) 0.444 2.450 ( -3.554 -1.274 0.000) 3.776 2.714 ( 1.941 0.741 0.000) 2.078 2.754 ( -0.456 -0.543 0.000) 0.709 2.776 ( -1.719 0.623 0.000) 1.828 2.787 ( -4.031 -0.066 0.000) 4.031 3.600 ( 1.416 0.026 0.000) 1.416 3.601 ( 1.614 -0.061 0.000) 1.615 3.632 ( -1.033 -0.087 0.000) 1.036 3.632 ( -0.809 -0.123 0.000) 0.818 3.668 ( -0.021 0.082 0.000) 0.084 3.671 ( -0.244 -0.002 0.000) 0.244 4.953 ( 0.735 0.116 0.000) 0.744 4.958 ( 0.199 -0.095 0.000) 0.220 5.782 ( -0.322 0.023 0.000) 0.323 5.783 ( -0.409 -0.018 0.000) 0.409 5.956 ( -0.666 0.023 0.000) 0.666 5.957 ( -0.772 -0.022 0.000) 0.773 5.980 ( -0.136 0.017 0.000) 0.137 5.982 ( -0.284 -0.056 0.000) 0.289 6.081 ( 0.494 -0.001 0.000) 0.494 6.082 ( 0.430 -0.030 0.000) 0.431 7.765 ( -0.396 0.053 0.000) 0.400 7.768 ( -0.650 -0.053 0.000) 0.652 ======================= Grid point 14 (9/60) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 0.000 -9.223 0.000) 9.223 0.463 ( 0.000 9.223 0.000) 9.223 0.526 ( 0.000 -11.500 0.000) 11.500 0.526 ( 0.000 11.500 0.000) 11.500 0.822 ( 0.000 -12.144 0.000) 12.144 0.822 ( 0.000 12.144 0.000) 12.144 1.159 ( 0.000 -0.305 0.000) 0.305 1.159 ( 0.000 0.305 0.000) 0.305 1.180 ( 0.000 -1.463 0.000) 1.463 1.180 ( 0.000 1.463 0.000) 1.463 1.270 ( 0.000 -1.796 0.000) 1.796 1.270 ( 0.000 1.796 0.000) 1.796 1.617 ( 0.000 -2.450 0.000) 2.450 1.617 ( 0.000 2.450 0.000) 2.450 1.830 ( 0.000 -0.577 0.000) 0.577 1.830 ( 0.000 0.577 0.000) 0.577 1.837 ( 0.000 -4.106 0.000) 4.106 1.837 ( 0.000 4.106 0.000) 4.106 1.981 ( 0.000 -2.430 0.000) 2.430 1.981 ( 0.000 2.430 0.000) 2.430 2.128 ( 0.000 -1.987 0.000) 1.987 2.128 ( 0.000 1.987 0.000) 1.987 2.152 ( 0.000 -1.636 0.000) 1.636 2.152 ( 0.000 1.637 0.000) 1.637 2.574 ( 0.000 -3.561 0.000) 3.561 2.574 ( 0.000 3.561 0.000) 3.561 2.632 ( 0.000 -0.827 0.000) 0.827 2.632 ( 0.000 0.827 0.000) 0.827 3.090 ( 0.000 -6.673 0.000) 6.673 3.090 ( 0.000 6.673 0.000) 6.673 3.438 ( 0.000 -0.170 0.000) 0.170 3.438 ( 0.000 0.170 0.000) 0.170 3.687 ( 0.000 -0.427 0.000) 0.427 3.687 ( 0.000 0.427 0.000) 0.427 3.732 ( 0.000 -0.007 0.000) 0.007 3.732 ( 0.000 0.007 0.000) 0.007 4.906 ( 0.000 -0.715 0.000) 0.715 4.906 ( 0.000 0.715 0.000) 0.715 5.827 ( 0.000 -0.019 0.000) 0.019 5.827 ( 0.000 0.019 0.000) 0.019 6.005 ( 0.000 -0.029 0.000) 0.029 6.005 ( 0.000 0.029 0.000) 0.029 6.026 ( 0.000 -0.001 0.000) 0.001 6.026 ( 0.000 0.001 0.000) 0.001 6.028 ( 0.000 -0.164 0.000) 0.164 6.028 ( 0.000 0.164 0.000) 0.164 7.820 ( 0.000 -0.343 0.000) 0.343 7.820 ( 0.000 0.343 0.000) 0.343 ======================= Grid point 16 (10/60) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 0.797 -5.890 0.000) 5.944 0.496 ( 0.797 5.890 0.000) 5.944 0.645 ( 7.454 -4.270 0.000) 8.590 0.645 ( 7.454 4.271 0.000) 8.590 0.875 ( 7.565 -6.015 0.000) 9.665 0.875 ( 7.565 6.015 0.000) 9.665 1.098 ( -3.308 -3.553 0.000) 4.855 1.098 ( -3.308 3.553 0.000) 4.855 1.192 ( 0.981 -1.493 0.000) 1.786 1.192 ( 0.981 1.493 0.000) 1.786 1.344 ( 4.854 -1.744 0.000) 5.158 1.344 ( 4.854 1.744 0.000) 5.158 1.609 ( -0.446 -2.103 0.000) 2.150 1.609 ( -0.446 2.103 0.000) 2.150 1.792 ( -1.819 -1.084 0.000) 2.118 1.792 ( -1.819 1.084 0.000) 2.118 1.891 ( 2.113 -1.659 0.000) 2.687 1.891 ( 2.113 1.659 0.000) 2.687 1.984 ( 0.653 -1.744 0.000) 1.862 1.984 ( 0.653 1.744 0.000) 1.862 2.104 ( -1.713 -0.166 0.000) 1.721 2.104 ( -1.713 0.166 0.000) 1.721 2.168 ( 1.133 -0.469 0.000) 1.226 2.168 ( 1.133 0.469 0.000) 1.226 2.531 ( -2.519 -3.346 0.000) 4.188 2.531 ( -2.519 3.347 0.000) 4.189 2.680 ( 2.526 -0.509 0.000) 2.577 2.680 ( 2.526 0.509 0.000) 2.577 3.017 ( -5.787 -4.636 0.000) 7.415 3.017 ( -5.787 4.636 0.000) 7.415 3.471 ( 2.844 -0.022 0.000) 2.845 3.471 ( 2.844 0.022 0.000) 2.845 3.683 ( -0.360 -0.317 0.000) 0.479 3.683 ( -0.360 0.317 0.000) 0.479 3.712 ( -1.763 -0.055 0.000) 1.764 3.712 ( -1.763 0.055 0.000) 1.764 4.917 ( 0.922 -0.683 0.000) 1.148 4.917 ( 0.922 0.683 0.000) 1.148 5.817 ( -0.867 -0.036 0.000) 0.867 5.817 ( -0.867 0.036 0.000) 0.867 5.999 ( -0.455 -0.041 0.000) 0.457 5.999 ( -0.455 0.041 0.000) 0.457 6.014 ( -1.230 -0.143 0.000) 1.238 6.014 ( -1.230 0.143 0.000) 1.238 6.039 ( 1.084 -0.018 0.000) 1.085 6.039 ( 1.084 0.018 0.000) 1.085 7.809 ( -0.929 -0.308 0.000) 0.979 7.809 ( -0.929 0.308 0.000) 0.979 ======================= Grid point 18 (11/60) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 1.390 -5.860 0.000) 6.023 0.518 ( 1.390 5.861 0.000) 6.023 0.727 ( 2.404 -5.495 0.000) 5.998 0.727 ( 2.404 5.495 0.000) 5.998 0.980 ( -2.705 -0.426 0.000) 2.738 0.980 ( -2.705 0.426 0.000) 2.739 1.184 ( 11.701 -1.765 0.000) 11.833 1.184 ( 11.701 1.765 0.000) 11.833 1.221 ( 2.365 -0.505 0.000) 2.418 1.221 ( 2.365 0.505 0.000) 2.418 1.419 ( 1.514 -2.481 0.000) 2.907 1.419 ( 1.514 2.481 0.000) 2.907 1.628 ( 2.810 -0.405 0.000) 2.839 1.628 ( 2.810 0.405 0.000) 2.839 1.752 ( -1.748 -0.067 0.000) 1.749 1.752 ( -1.748 0.067 0.000) 1.749 1.909 ( 0.086 -0.912 0.000) 0.916 1.909 ( 0.086 0.912 0.000) 0.916 2.004 ( 0.869 -0.371 0.000) 0.944 2.004 ( 0.869 0.371 0.000) 0.944 2.063 ( -2.133 -0.164 0.000) 2.139 2.063 ( -2.133 0.164 0.000) 2.139 2.202 ( 2.070 -1.334 0.000) 2.462 2.202 ( 2.070 1.334 0.000) 2.462 2.478 ( -2.640 -2.484 0.000) 3.625 2.478 ( -2.640 2.484 0.000) 3.625 2.714 ( 0.833 -1.609 0.000) 1.811 2.714 ( 0.833 1.609 0.000) 1.811 2.890 ( -5.786 -2.125 0.000) 6.164 2.890 ( -5.786 2.126 0.000) 6.164 3.543 ( 3.548 -0.128 0.000) 3.550 3.543 ( 3.548 0.128 0.000) 3.550 3.667 ( -2.193 -0.100 0.000) 2.195 3.667 ( -2.193 0.100 0.000) 2.195 3.675 ( -0.366 -0.195 0.000) 0.415 3.675 ( -0.366 0.195 0.000) 0.415 4.939 ( 1.035 -0.468 0.000) 1.136 4.939 ( 1.035 0.468 0.000) 1.136 5.797 ( -0.901 -0.054 0.000) 0.903 5.797 ( -0.901 0.054 0.000) 0.903 5.982 ( -1.546 -0.091 0.000) 1.549 5.982 ( -1.546 0.091 0.000) 1.549 5.989 ( -0.523 -0.085 0.000) 0.530 5.989 ( -0.523 0.085 0.000) 0.530 6.064 ( 1.143 -0.039 0.000) 1.143 6.064 ( 1.143 0.039 0.000) 1.143 7.786 ( -1.167 -0.212 0.000) 1.186 7.786 ( -1.167 0.212 0.000) 1.186 ======================= Grid point 20 (12/60) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 0.916 -2.542 0.000) 2.702 0.546 ( 0.916 2.542 0.000) 2.702 0.778 ( 2.101 -2.912 0.000) 3.591 0.778 ( 2.101 2.913 0.000) 3.591 0.910 ( -2.799 -0.320 0.000) 2.817 0.910 ( -2.799 0.320 0.000) 2.817 1.242 ( 0.823 -0.795 0.000) 1.144 1.242 ( 0.823 0.795 0.000) 1.144 1.364 ( 1.958 -0.857 0.000) 2.137 1.364 ( 1.958 0.857 0.000) 2.137 1.453 ( 3.038 -1.282 0.000) 3.297 1.453 ( 3.038 1.282 0.000) 3.297 1.692 ( 1.654 -1.670 0.000) 2.351 1.692 ( 1.654 1.670 0.000) 2.351 1.735 ( 0.510 -2.148 0.000) 2.207 1.735 ( 0.510 2.148 0.000) 2.207 1.905 ( -0.423 -0.252 0.000) 0.492 1.905 ( -0.423 0.252 0.000) 0.492 2.015 ( -0.665 -3.104 0.000) 3.175 2.015 ( -0.665 3.104 0.000) 3.175 2.030 ( 0.225 -2.991 0.000) 2.999 2.030 ( 0.225 2.991 0.000) 2.999 2.240 ( 1.135 -0.629 0.000) 1.297 2.240 ( 1.135 0.629 0.000) 1.297 2.425 ( -1.881 -0.978 0.000) 2.120 2.425 ( -1.881 0.978 0.000) 2.121 2.733 ( 1.405 -1.177 0.000) 1.833 2.733 ( 1.405 1.177 0.000) 1.833 2.786 ( -3.802 -0.230 0.000) 3.809 2.786 ( -3.802 0.230 0.000) 3.809 3.601 ( 1.609 -0.003 0.000) 1.609 3.601 ( 1.609 0.003 0.000) 1.609 3.630 ( -1.031 -0.006 0.000) 1.031 3.630 ( -1.031 0.006 0.000) 1.031 3.670 ( -0.117 -0.069 0.000) 0.136 3.670 ( -0.117 0.069 0.000) 0.136 4.956 ( 0.451 -0.163 0.000) 0.480 4.956 ( 0.451 0.163 0.000) 0.480 5.783 ( -0.365 -0.029 0.000) 0.366 5.783 ( -0.365 0.029 0.000) 0.366 5.956 ( -0.717 -0.031 0.000) 0.718 5.956 ( -0.717 0.031 0.000) 0.718 5.981 ( -0.206 -0.047 0.000) 0.212 5.981 ( -0.206 0.047 0.000) 0.212 6.082 ( 0.460 -0.021 0.000) 0.460 6.082 ( 0.460 0.021 0.000) 0.460 7.766 ( -0.523 -0.075 0.000) 0.528 7.766 ( -0.523 0.075 0.000) 0.528 ======================= Grid point 35 (13/60) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.186 ( 0.000 0.000 10.475) 10.475 0.194 ( 0.000 0.000 10.303) 10.303 0.672 ( 0.000 0.000 1.778) 1.778 0.771 ( 0.000 0.000 35.927) 35.927 0.809 ( 0.000 0.000 -5.531) 5.531 0.933 ( 0.000 0.000 -3.854) 3.854 1.126 ( 0.000 0.000 24.781) 24.781 1.156 ( 0.000 0.000 1.256) 1.256 1.223 ( 0.000 0.000 -0.200) 0.200 1.231 ( 0.000 0.000 0.236) 0.236 1.246 ( 0.000 0.000 -1.233) 1.233 1.351 ( 0.000 0.000 1.311) 1.311 1.686 ( 0.000 0.000 0.806) 0.806 1.692 ( 0.000 0.000 -2.725) 2.725 1.718 ( 0.000 0.000 4.935) 4.935 1.841 ( 0.000 0.000 1.328) 1.328 1.853 ( 0.000 0.000 1.780) 1.780 1.939 ( 0.000 0.000 -0.731) 0.731 2.003 ( 0.000 0.000 -2.332) 2.332 2.052 ( 0.000 0.000 -2.095) 2.095 2.074 ( 0.000 0.000 -1.295) 1.295 2.087 ( 0.000 0.000 -0.763) 0.763 2.099 ( 0.000 0.000 -0.364) 0.364 2.194 ( 0.000 0.000 0.470) 0.470 2.475 ( 0.000 0.000 -0.452) 0.452 2.588 ( 0.000 0.000 -2.138) 2.138 2.627 ( 0.000 0.000 -2.439) 2.439 2.658 ( 0.000 0.000 -1.556) 1.556 2.799 ( 0.000 0.000 -5.112) 5.112 2.860 ( 0.000 0.000 -1.925) 1.925 3.442 ( 0.000 0.000 0.910) 0.910 3.452 ( 0.000 0.000 0.993) 0.993 3.666 ( 0.000 0.000 -0.562) 0.562 3.686 ( 0.000 0.000 -5.028) 5.028 3.694 ( 0.000 0.000 -0.021) 0.021 3.811 ( 0.000 0.000 -6.563) 6.563 4.914 ( 0.000 0.000 2.418) 2.418 4.947 ( 0.000 0.000 2.083) 2.083 5.736 ( 0.000 0.000 -7.875) 7.875 5.740 ( 0.000 0.000 -7.793) 7.793 5.999 ( 0.000 0.000 -0.864) 0.864 6.009 ( 0.000 0.000 -0.624) 0.624 6.023 ( 0.000 0.000 -0.013) 0.013 6.024 ( 0.000 0.000 -0.100) 0.100 6.028 ( 0.000 0.000 0.075) 0.075 6.034 ( 0.000 0.000 0.004) 0.004 7.811 ( 0.000 0.000 -0.071) 0.071 7.825 ( 0.000 0.000 -0.323) 0.323 ======================= Grid point 36 (14/60) ======================= q-point: ( 0.14 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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| 0.305 ( 8.476 0.000 5.236) 9.963 0.514 ( 18.176 0.000 4.851) 18.812 0.780 ( -2.211 0.000 -3.740) 4.345 0.804 ( 7.060 0.000 22.316) 23.406 0.842 ( 10.867 0.000 10.011) 14.775 0.914 ( -1.563 0.000 -3.731) 4.045 1.110 ( -1.003 0.000 22.960) 22.982 1.124 ( -2.912 0.000 0.267) 2.924 1.231 ( 0.714 0.000 -0.340) 0.791 1.269 ( 1.694 0.000 -0.375) 1.735 1.300 ( 5.570 0.000 1.191) 5.696 1.381 ( 2.454 0.000 -0.662) 2.542 1.677 ( -0.349 0.000 -0.042) 0.352 1.718 ( 1.890 0.000 -1.699) 2.542 1.722 ( 0.116 0.000 5.138) 5.140 1.819 ( -2.124 0.000 0.527) 2.188 1.822 ( -1.674 0.000 2.287) 2.834 1.962 ( 0.350 0.000 -3.009) 3.030 1.966 ( -4.719 0.000 -0.787) 4.784 1.994 ( -0.209 0.000 -1.083) 1.103 2.075 ( 0.167 0.000 -1.014) 1.027 2.105 ( 1.471 0.000 -0.604) 1.590 2.166 ( 3.401 0.000 -0.346) 3.419 2.181 ( -1.195 0.000 0.518) 1.303 2.451 ( -1.471 0.000 -0.836) 1.692 2.617 ( -1.178 0.000 -1.997) 2.318 2.655 ( 4.025 0.000 -6.516) 7.659 2.657 ( -0.059 0.000 -1.625) 1.626 2.778 ( -1.414 0.000 -4.177) 4.410 2.843 ( -1.579 0.000 -1.903) 2.473 3.474 ( 2.612 0.000 0.510) 2.661 3.479 ( 2.603 0.000 0.587) 2.669 3.665 ( -0.136 0.000 -0.528) 0.546 3.668 ( -1.624 0.000 -4.853) 5.118 3.689 ( -0.394 0.000 -0.039) 0.396 3.759 ( -4.190 0.000 -4.238) 5.960 4.925 ( 1.001 0.000 2.372) 2.575 4.955 ( 0.696 0.000 2.098) 2.210 5.729 ( -0.585 0.000 -7.541) 7.564 5.732 ( -0.598 0.000 -7.506) 7.530 5.993 ( -0.414 0.000 -0.834) 0.931 5.999 ( -0.563 0.000 -0.618) 0.836 6.010 ( -1.205 0.000 -0.031) 1.205 6.019 ( -1.318 0.000 -0.016) 1.319 6.038 ( 1.078 0.000 -0.087) 1.082 6.045 ( 1.151 0.000 0.011) 1.151 7.801 ( -0.864 0.000 -0.083) 0.868 7.814 ( -1.001 0.000 -0.306) 1.047 ======================= Grid point 37 (15/60) ======================= q-point: ( 0.29 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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| 0.497 ( 9.197 0.000 0.654) 9.220 0.744 ( -0.705 0.000 -1.536) 1.690 0.764 ( 6.759 0.000 21.438) 22.478 0.871 ( -2.458 0.000 -3.150) 3.996 0.994 ( 6.133 0.000 18.105) 19.115 1.039 ( -5.057 0.000 -0.055) 5.057 1.105 ( 9.370 0.000 7.065) 11.735 1.129 ( 7.983 0.000 4.692) 9.259 1.251 ( 1.161 0.000 -0.579) 1.298 1.299 ( 0.865 0.000 0.241) 0.898 1.428 ( 5.986 0.000 1.217) 6.109 1.439 ( 2.944 0.000 -3.010) 4.210 1.677 ( -0.030 0.000 -0.874) 0.875 1.696 ( -3.512 0.000 2.490) 4.305 1.750 ( 1.387 0.000 1.306) 1.905 1.775 ( -0.683 0.000 0.313) 0.751 1.818 ( 1.640 0.000 -0.743) 1.800 1.883 ( -3.086 0.000 1.659) 3.504 1.940 ( -1.652 0.000 -3.518) 3.887 1.993 ( -0.881 0.000 0.139) 0.892 2.084 ( 0.813 0.000 -0.640) 1.035 2.148 ( -1.624 0.000 0.451) 1.686 2.152 ( 2.863 0.000 0.410) 2.892 2.221 ( 1.782 0.000 0.033) 1.783 2.423 ( -1.098 0.000 -0.922) 1.433 2.565 ( -3.760 0.000 -0.567) 3.803 2.661 ( 0.577 0.000 -1.766) 1.858 2.701 ( 0.542 0.000 -6.931) 6.952 2.761 ( -0.431 0.000 -3.499) 3.526 2.797 ( -2.691 0.000 -1.849) 3.265 3.538 ( 3.170 0.000 -0.270) 3.182 3.547 ( 3.237 0.000 -0.221) 3.245 3.627 ( -2.062 0.000 -4.284) 4.754 3.662 ( -0.100 0.000 -0.440) 0.452 3.669 ( -3.808 0.000 -2.706) 4.672 3.679 ( -0.557 0.000 -0.100) 0.566 4.951 ( 1.345 0.000 2.292) 2.657 4.972 ( 0.802 0.000 2.137) 2.283 5.716 ( -0.618 0.000 -6.936) 6.964 5.718 ( -0.654 0.000 -6.954) 6.985 5.979 ( -1.526 0.000 -0.073) 1.528 5.985 ( -1.703 0.000 -0.063) 1.704 5.985 ( -0.284 0.000 -0.539) 0.610 5.989 ( -0.343 0.000 -0.543) 0.642 6.061 ( 1.051 0.000 -0.221) 1.074 6.068 ( 0.921 0.000 -0.135) 0.931 7.779 ( -1.046 0.000 -0.116) 1.052 7.788 ( -1.286 0.000 -0.267) 1.313 ======================= Grid point 38 (16/60) ======================= q-point: ( 0.43 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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| 0.671 ( 6.656 0.000 -3.340) 7.446 0.748 ( -0.231 0.000 -2.510) 2.521 0.829 ( 0.087 0.000 0.052) 0.101 0.884 ( 5.188 0.000 25.128) 25.658 0.917 ( -6.191 0.000 1.174) 6.301 0.980 ( -3.601 0.000 25.086) 25.343 1.278 ( 1.314 0.000 -0.362) 1.363 1.282 ( 5.176 0.000 -1.674) 5.440 1.293 ( 4.021 0.000 -2.746) 4.869 1.300 ( -0.662 0.000 0.167) 0.683 1.508 ( 3.736 0.000 -3.434) 5.074 1.546 ( 5.369 0.000 0.873) 5.440 1.599 ( -4.814 0.000 -2.065) 5.238 1.642 ( -3.301 0.000 -0.342) 3.318 1.789 ( 1.458 0.000 2.567) 2.952 1.820 ( 4.586 0.000 0.275) 4.594 1.829 ( -2.239 0.000 2.845) 3.621 1.867 ( 2.438 0.000 -1.578) 2.904 1.901 ( -1.983 0.000 -2.302) 3.038 1.943 ( -3.554 0.000 0.600) 3.604 2.110 ( 1.290 0.000 -0.635) 1.437 2.126 ( -0.504 0.000 -0.226) 0.553 2.210 ( 2.288 0.000 0.705) 2.394 2.238 ( -0.237 0.000 0.428) 0.490 2.415 ( 0.889 0.000 -0.058) 0.891 2.474 ( -4.287 0.000 0.486) 4.315 2.686 ( 1.843 0.000 -1.830) 2.597 2.712 ( 0.942 0.000 -4.102) 4.209 2.736 ( -2.830 0.000 -1.818) 3.364 2.740 ( -1.470 0.000 -3.109) 3.439 3.584 ( 0.640 0.000 -2.117) 2.212 3.591 ( -0.558 0.000 -4.177) 4.214 3.601 ( 1.236 0.000 -0.080) 1.239 3.617 ( -0.817 0.000 -1.830) 2.004 3.662 ( 0.135 0.000 -0.323) 0.351 3.668 ( -0.427 0.000 -0.201) 0.472 4.975 ( 0.831 0.000 2.233) 2.383 4.983 ( 0.140 0.000 2.186) 2.191 5.706 ( -0.204 0.000 -6.526) 6.529 5.708 ( -0.317 0.000 -6.545) 6.553 5.954 ( -0.641 0.000 -0.108) 0.650 5.956 ( -0.830 0.000 -0.104) 0.836 5.982 ( -0.024 0.000 -0.264) 0.265 5.984 ( -0.180 0.000 -0.299) 0.349 6.078 ( 0.494 0.000 -0.386) 0.627 6.081 ( 0.257 0.000 -0.350) 0.434 7.763 ( -0.372 0.000 -0.159) 0.405 7.766 ( -0.670 0.000 -0.212) 0.702 ======================= Grid point 42 (17/60) ======================= q-point: ( 0.00 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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| 0.307 ( 0.000 9.226 6.035) 11.024 0.445 ( 0.000 15.571 4.386) 16.177 0.624 ( 0.000 -4.679 2.112) 5.133 0.755 ( 0.000 -1.083 5.549) 5.653 0.857 ( 0.000 4.125 15.884) 16.411 0.974 ( 0.000 2.812 3.509) 4.496 1.108 ( 0.000 -1.432 15.958) 16.022 1.165 ( 0.000 0.772 1.011) 1.272 1.207 ( 0.000 -1.036 -0.001) 1.036 1.214 ( 0.000 -3.777 3.232) 4.972 1.247 ( 0.000 1.201 0.333) 1.246 1.324 ( 0.000 -2.218 1.047) 2.453 1.654 ( 0.000 -0.278 3.663) 3.674 1.733 ( 0.000 3.639 -2.393) 4.355 1.758 ( 0.000 -4.650 3.276) 5.688 1.792 ( 0.000 4.023 1.876) 4.439 1.861 ( 0.000 -1.111 0.970) 1.475 1.899 ( 0.000 -3.457 -1.199) 3.659 1.961 ( 0.000 -3.741 -2.412) 4.452 2.005 ( 0.000 -1.991 -2.581) 3.260 2.097 ( 0.000 1.142 0.364) 1.198 2.113 ( 0.000 2.064 -0.342) 2.092 2.131 ( 0.000 1.608 -1.046) 1.918 2.184 ( 0.000 -1.019 0.395) 1.093 2.500 ( 0.000 2.417 -0.670) 2.508 2.594 ( 0.000 0.532 -2.189) 2.253 2.621 ( 0.000 -0.542 -2.401) 2.462 2.626 ( 0.000 -2.680 -1.313) 2.984 2.842 ( 0.000 3.382 -6.677) 7.485 2.890 ( 0.000 1.882 -6.715) 6.974 3.444 ( 0.000 0.133 0.923) 0.932 3.450 ( 0.000 -0.132 0.981) 0.990 3.669 ( 0.000 0.319 -0.901) 0.956 3.688 ( 0.000 -0.338 -0.926) 0.986 3.701 ( 0.000 1.224 -3.545) 3.750 3.785 ( 0.000 -2.252 -4.889) 5.383 4.918 ( 0.000 0.461 2.367) 2.412 4.942 ( 0.000 -0.452 2.131) 2.178 5.737 ( 0.000 0.044 -7.867) 7.867 5.739 ( 0.000 -0.051 -7.807) 7.807 6.000 ( 0.000 0.059 -0.785) 0.787 6.006 ( 0.000 -0.226 -0.553) 0.597 6.024 ( 0.000 0.058 -0.074) 0.094 6.026 ( 0.000 0.206 -0.033) 0.209 6.027 ( 0.000 -0.058 0.050) 0.076 6.033 ( 0.000 -0.084 -0.011) 0.084 7.813 ( 0.000 0.196 -0.106) 0.223 7.823 ( 0.000 -0.204 -0.286) 0.351 ======================= Grid point 43 (18/60) ======================= q-point: ( 0.14 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 5.873 9.176 3.729) 11.515 0.594 ( 12.463 6.852 6.404) 15.598 0.718 ( 3.422 -3.400 0.202) 4.828 0.812 ( 8.253 -2.035 -0.388) 8.509 0.869 ( 2.422 3.531 13.534) 14.195 0.963 ( 0.420 3.822 9.569) 10.313 1.096 ( -0.978 -1.341 13.544) 13.645 1.137 ( -2.159 0.615 3.746) 4.367 1.216 ( 1.270 -2.160 -0.276) 2.521 1.237 ( 1.258 -1.802 2.094) 3.035 1.307 ( 4.785 0.467 0.850) 4.882 1.366 ( 3.406 -1.348 -0.238) 3.670 1.648 ( -0.155 -0.545 3.223) 3.273 1.724 ( -2.221 -2.853 2.627) 4.469 1.745 ( 0.239 0.570 -1.768) 1.873 1.790 ( -0.254 3.003 1.705) 3.462 1.856 ( 0.235 0.375 0.340) 0.558 1.892 ( -1.697 -2.954 -2.102) 4.003 1.971 ( 0.123 -1.035 -2.591) 2.792 2.009 ( 0.712 -1.617 -1.128) 2.096 2.074 ( -1.341 1.614 -0.639) 2.193 2.106 ( 0.427 0.382 0.500) 0.761 2.169 ( 1.175 0.136 -0.269) 1.213 2.183 ( 0.815 -0.139 0.529) 0.982 2.468 ( -1.882 1.818 -0.744) 2.720 2.584 ( -2.162 -2.823 -1.474) 3.849 2.649 ( 2.892 -0.252 -4.275) 5.168 2.655 ( 1.534 -0.200 -2.197) 2.687 2.819 ( -1.858 3.090 -5.610) 6.669 2.866 ( -2.127 1.399 -5.702) 6.245 3.474 ( 2.583 0.056 0.521) 2.636 3.478 ( 2.571 -0.115 0.608) 2.644 3.666 ( -0.415 0.263 -1.533) 1.610 3.678 ( -1.333 0.519 -2.969) 3.296 3.688 ( -0.646 0.133 -0.738) 0.990 3.742 ( -3.536 -1.510 -3.534) 5.222 4.929 ( 0.958 0.422 2.318) 2.543 4.950 ( 0.751 -0.394 2.101) 2.266 5.730 ( -0.589 0.041 -7.539) 7.562 5.732 ( -0.597 -0.049 -7.514) 7.538 5.993 ( -0.423 0.033 -0.778) 0.886 5.997 ( -0.523 -0.124 -0.612) 0.814 6.012 ( -1.229 0.170 -0.052) 1.242 6.018 ( -1.301 -0.083 -0.034) 1.304 6.038 ( 1.077 0.089 -0.051) 1.081 6.043 ( 1.138 -0.125 0.039) 1.145 7.803 ( -0.883 0.176 -0.115) 0.907 7.812 ( -0.981 -0.182 -0.274) 1.034 ======================= Grid point 44 (19/60) ======================= q-point: ( 0.29 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 6.527 5.666 1.070) 8.709 0.693 ( 1.162 -2.172 6.540) 6.988 0.817 ( 0.383 1.218 7.640) 7.746 0.872 ( 2.893 2.150 6.636) 7.552 1.000 ( -1.095 -2.566 0.986) 2.959 1.041 ( 1.136 1.368 13.933) 14.046 1.120 ( 9.267 1.784 3.625) 10.110 1.153 ( 6.472 2.160 4.761) 8.320 1.247 ( 1.407 -1.014 0.283) 1.757 1.267 ( 1.951 -2.007 0.299) 2.815 1.399 ( 3.137 -1.107 -0.394) 3.350 1.446 ( 3.900 -0.904 -0.339) 4.018 1.663 ( 0.220 -0.685 0.829) 1.098 1.670 ( -0.977 -1.241 1.998) 2.547 1.755 ( 0.466 -0.611 -0.777) 1.093 1.781 ( -0.563 -0.232 2.126) 2.211 1.847 ( -1.423 0.807 -1.487) 2.211 1.866 ( 0.417 1.342 -1.163) 1.824 1.956 ( -1.161 0.972 -2.751) 3.140 2.016 ( -0.771 1.153 0.696) 1.552 2.063 ( 0.338 -1.513 -0.835) 1.760 2.111 ( -0.416 -1.643 0.967) 1.951 2.183 ( 1.673 1.410 0.592) 2.267 2.223 ( 1.860 -0.055 0.245) 1.876 2.432 ( -1.516 1.048 -0.758) 1.993 2.527 ( -3.269 -2.967 -0.747) 4.477 2.667 ( 0.462 0.489 -2.455) 2.545 2.697 ( 1.019 -0.589 -4.951) 5.089 2.780 ( -1.644 1.710 -3.496) 4.225 2.809 ( -3.119 0.735 -3.807) 4.976 3.538 ( 3.152 0.045 -0.260) 3.163 3.544 ( 3.202 -0.202 -0.232) 3.217 3.631 ( -2.201 0.414 -4.052) 4.629 3.656 ( -2.305 -0.581 -2.324) 3.324 3.669 ( -1.209 0.170 -0.907) 1.521 3.678 ( -0.620 -0.105 -0.044) 0.630 4.954 ( 1.254 0.289 2.246) 2.589 4.969 ( 0.866 -0.275 2.117) 2.303 5.716 ( -0.622 0.034 -6.937) 6.965 5.718 ( -0.649 -0.044 -6.951) 6.982 5.980 ( -1.527 0.073 -0.088) 1.531 5.983 ( -1.244 -0.092 -0.207) 1.264 5.987 ( -0.698 0.068 -0.392) 0.804 5.989 ( -0.388 -0.040 -0.512) 0.643 6.062 ( 1.034 0.076 -0.195) 1.055 6.067 ( 0.948 -0.110 -0.128) 0.963 7.780 ( -1.080 0.121 -0.138) 1.096 7.787 ( -1.250 -0.126 -0.245) 1.280 ======================= Grid point 45 (20/60) ======================= q-point: ( 0.43 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 4.360 1.631 -1.244) 4.818 0.743 ( 2.636 0.539 2.228) 3.494 0.782 ( -0.435 -2.459 4.494) 5.142 0.887 ( -5.622 -2.494 3.811) 7.235 0.957 ( 2.907 4.521 17.208) 18.028 1.019 ( -2.329 2.300 20.030) 20.296 1.242 ( 1.865 -1.556 -0.554) 2.492 1.255 ( 0.350 -0.236 0.276) 0.504 1.314 ( 4.149 0.527 -2.439) 4.841 1.330 ( 2.498 0.073 -2.356) 3.435 1.455 ( 2.814 -2.443 -1.521) 4.025 1.496 ( -0.018 -3.593 -0.444) 3.620 1.644 ( 1.117 3.161 -1.146) 3.543 1.685 ( -1.241 2.414 -0.154) 2.719 1.764 ( 0.712 -2.017 1.712) 2.739 1.773 ( -0.097 -2.878 1.773) 3.382 1.858 ( 1.994 1.554 -1.479) 2.929 1.879 ( 0.586 0.616 -1.648) 1.854 1.934 ( -0.343 2.909 -1.285) 3.199 1.972 ( -2.967 2.754 1.120) 4.200 2.083 ( 1.185 -2.794 -0.346) 3.054 2.099 ( -0.443 -2.206 0.482) 2.302 2.227 ( 1.845 1.313 0.578) 2.337 2.246 ( 0.141 0.616 0.401) 0.748 2.413 ( 0.166 -0.072 -0.094) 0.204 2.453 ( -3.320 -1.733 0.087) 3.746 2.685 ( 1.454 0.106 -2.961) 3.300 2.711 ( 0.413 -0.594 -3.958) 4.024 2.741 ( -2.127 0.793 -2.470) 3.355 2.750 ( -1.849 0.616 -1.465) 2.438 3.585 ( 0.679 0.063 -2.203) 2.306 3.591 ( -0.097 -0.078 -3.858) 3.860 3.600 ( 0.617 -0.012 -0.449) 0.763 3.612 ( -0.736 -0.404 -1.860) 2.041 3.665 ( 0.074 0.229 -0.185) 0.304 3.669 ( -0.302 0.057 -0.108) 0.326 4.976 ( 0.724 0.086 2.209) 2.326 4.981 ( 0.228 -0.117 2.170) 2.185 5.706 ( -0.219 0.016 -6.526) 6.530 5.707 ( -0.300 -0.020 -6.540) 6.547 5.955 ( -0.670 0.030 -0.112) 0.680 5.956 ( -0.800 -0.026 -0.109) 0.808 5.982 ( -0.049 0.028 -0.258) 0.264 5.984 ( -0.155 -0.022 -0.281) 0.322 6.078 ( 0.460 0.024 -0.371) 0.591 6.080 ( 0.294 -0.048 -0.344) 0.455 7.763 ( -0.415 0.043 -0.167) 0.450 7.766 ( -0.626 -0.046 -0.205) 0.660 ======================= Grid point 49 (21/60) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 0.000 -8.356 3.259) 8.969 0.490 ( 0.000 8.356 3.259) 8.969 0.679 ( 0.000 -7.292 1.974) 7.555 0.679 ( 0.000 7.292 1.974) 7.555 0.976 ( 0.000 -5.092 11.438) 12.521 0.976 ( 0.000 5.092 11.438) 12.521 1.110 ( 0.000 -3.943 8.315) 9.202 1.111 ( 0.000 3.943 8.315) 9.202 1.185 ( 0.000 -1.135 0.454) 1.223 1.185 ( 0.000 1.136 0.454) 1.223 1.279 ( 0.000 -1.990 0.668) 2.099 1.279 ( 0.000 1.990 0.668) 2.099 1.684 ( 0.000 -2.784 4.327) 5.145 1.684 ( 0.000 2.784 4.327) 5.145 1.817 ( 0.000 -4.410 -1.836) 4.777 1.817 ( 0.000 4.410 -1.836) 4.777 1.837 ( 0.000 -1.068 0.737) 1.297 1.837 ( 0.000 1.068 0.737) 1.297 1.948 ( 0.000 -2.545 -2.373) 3.479 1.948 ( 0.000 2.545 -2.373) 3.480 2.131 ( 0.000 -1.342 -0.189) 1.355 2.131 ( 0.000 1.342 -0.189) 1.355 2.154 ( 0.000 -1.856 0.138) 1.861 2.154 ( 0.000 1.856 0.138) 1.861 2.563 ( 0.000 -3.456 -1.051) 3.612 2.563 ( 0.000 3.456 -1.051) 3.613 2.607 ( 0.000 -0.759 -2.301) 2.423 2.607 ( 0.000 0.759 -2.301) 2.423 2.897 ( 0.000 -1.474 -9.005) 9.125 2.897 ( 0.000 1.474 -9.005) 9.125 3.447 ( 0.000 -0.187 0.952) 0.971 3.447 ( 0.000 0.187 0.952) 0.971 3.678 ( 0.000 -0.540 -0.870) 1.024 3.678 ( 0.000 0.540 -0.870) 1.024 3.737 ( 0.000 -2.245 -3.482) 4.143 3.737 ( 0.000 2.245 -3.482) 4.143 4.930 ( 0.000 -0.646 2.248) 2.339 4.930 ( 0.000 0.646 2.248) 2.339 5.738 ( 0.000 -0.067 -7.840) 7.840 5.738 ( 0.000 0.067 -7.840) 7.840 6.002 ( 0.000 -0.175 -0.624) 0.648 6.002 ( 0.000 0.175 -0.624) 0.648 6.026 ( 0.000 -0.082 -0.012) 0.083 6.026 ( 0.000 0.082 -0.012) 0.083 6.030 ( 0.000 -0.196 -0.025) 0.198 6.030 ( 0.000 0.196 -0.025) 0.198 7.818 ( 0.000 -0.285 -0.196) 0.346 7.818 ( 0.000 0.285 -0.196) 0.346 ======================= Grid point 51 (22/60) ======================= q-point: ( 0.14 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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| 0.598 ( 4.468 -6.305 2.674) 8.178 0.598 ( 4.468 6.305 2.674) 8.178 0.744 ( 8.058 -4.674 3.201) 9.850 0.744 ( 8.058 4.674 3.202) 9.850 0.975 ( 0.528 -5.086 6.767) 8.482 0.975 ( 0.528 5.086 6.767) 8.482 1.100 ( -0.295 -3.595 10.307) 10.920 1.100 ( -0.295 3.595 10.307) 10.920 1.200 ( 1.260 -1.393 1.586) 2.459 1.200 ( 1.260 1.393 1.586) 2.459 1.332 ( 4.151 -1.829 0.135) 4.538 1.332 ( 4.151 1.829 0.135) 4.538 1.666 ( -1.192 -2.046 3.904) 4.566 1.666 ( -1.192 2.046 3.904) 4.566 1.779 ( -1.658 -2.273 -1.191) 3.055 1.779 ( -1.658 2.273 -1.191) 3.056 1.878 ( 1.069 -0.735 -1.009) 1.644 1.878 ( 1.069 0.735 -1.009) 1.644 1.959 ( 1.269 -1.476 -1.866) 2.696 1.959 ( 1.269 1.476 -1.866) 2.696 2.109 ( -1.399 -0.766 0.225) 1.610 2.109 ( -1.399 0.766 0.225) 1.610 2.173 ( 1.328 -0.528 0.326) 1.466 2.173 ( 1.328 0.528 0.326) 1.466 2.521 ( -2.462 -3.162 -0.978) 4.125 2.521 ( -2.462 3.162 -0.978) 4.125 2.650 ( 2.223 -0.244 -2.793) 3.578 2.650 ( 2.223 0.244 -2.793) 3.578 2.869 ( -2.422 -1.378 -7.462) 7.966 2.869 ( -2.422 1.378 -7.462) 7.966 3.476 ( 2.547 -0.098 0.575) 2.613 3.476 ( 2.547 0.098 0.575) 2.613 3.674 ( -0.453 -0.471 -1.195) 1.362 3.674 ( -0.453 0.471 -1.195) 1.362 3.709 ( -2.323 -1.573 -2.813) 3.973 3.709 ( -2.323 1.573 -2.813) 3.973 4.940 ( 0.859 -0.589 2.191) 2.426 4.940 ( 0.859 0.589 2.191) 2.426 5.731 ( -0.594 -0.066 -7.530) 7.554 5.731 ( -0.594 0.066 -7.530) 7.554 5.995 ( -0.459 -0.106 -0.671) 0.820 5.995 ( -0.459 0.106 -0.671) 0.820 6.016 ( -1.267 -0.175 -0.055) 1.280 6.016 ( -1.267 0.175 -0.055) 1.280 6.041 ( 1.098 -0.132 0.018) 1.106 6.041 ( 1.098 0.132 0.018) 1.106 7.807 ( -0.931 -0.255 -0.195) 0.985 7.807 ( -0.931 0.255 -0.195) 0.985 ======================= Grid point 53 (23/60) ======================= q-point: ( 0.29 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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| 0.655 ( 2.617 -2.328 2.898) 4.546 0.655 ( 2.617 2.328 2.898) 4.546 0.860 ( 0.253 -3.623 7.922) 8.715 0.860 ( 0.253 3.623 7.922) 8.715 1.011 ( 1.367 -3.518 6.828) 7.802 1.011 ( 1.367 3.518 6.828) 7.802 1.169 ( 7.152 -2.065 1.628) 7.620 1.169 ( 7.152 2.065 1.628) 7.620 1.236 ( 2.483 -1.752 3.260) 4.457 1.236 ( 2.483 1.752 3.260) 4.457 1.408 ( 2.357 -1.997 -0.095) 3.091 1.408 ( 2.357 1.997 -0.095) 3.091 1.660 ( 1.131 -0.315 2.158) 2.457 1.660 ( 1.131 0.315 2.158) 2.457 1.750 ( -1.063 -0.933 -0.107) 1.418 1.750 ( -1.063 0.933 -0.107) 1.418 1.880 ( -0.251 -1.071 -2.357) 2.602 1.880 ( -0.251 1.071 -2.357) 2.602 1.985 ( 0.875 -2.438 -1.381) 2.935 1.985 ( 0.875 2.438 -1.381) 2.935 2.079 ( -1.547 -1.771 1.105) 2.598 2.079 ( -1.547 1.771 1.105) 2.598 2.210 ( 2.144 -1.191 0.588) 2.522 2.210 ( 2.144 1.192 0.588) 2.522 2.469 ( -2.500 -2.543 -0.763) 3.646 2.469 ( -2.500 2.543 -0.763) 3.647 2.681 ( 0.793 -0.838 -3.258) 3.456 2.681 ( 0.793 0.838 -3.258) 3.456 2.810 ( -2.927 -0.821 -4.422) 5.365 2.810 ( -2.927 0.821 -4.422) 5.366 3.540 ( 3.151 -0.165 -0.249) 3.165 3.540 ( 3.151 0.165 -0.249) 3.165 3.642 ( -2.531 -0.702 -3.443) 4.331 3.642 ( -2.531 0.702 -3.443) 4.331 3.674 ( -0.545 -0.247 -0.129) 0.612 3.674 ( -0.545 0.247 -0.129) 0.612 4.962 ( 1.048 -0.414 2.153) 2.430 4.962 ( 1.048 0.414 2.153) 2.430 5.717 ( -0.635 -0.057 -6.944) 6.973 5.717 ( -0.635 0.057 -6.944) 6.973 5.981 ( -1.424 -0.075 -0.136) 1.433 5.981 ( -1.424 0.075 -0.136) 1.433 5.988 ( -0.504 -0.045 -0.454) 0.680 5.988 ( -0.504 0.045 -0.454) 0.680 6.064 ( 0.995 -0.125 -0.146) 1.013 6.064 ( 0.995 0.125 -0.146) 1.013 7.784 ( -1.165 -0.175 -0.192) 1.194 7.784 ( -1.165 0.175 -0.192) 1.194 ======================= Grid point 55 (24/60) ======================= q-point: ( 0.43 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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| 0.724 ( 3.606 -1.825 3.712) 5.487 0.724 ( 3.606 1.825 3.712) 5.487 0.815 ( -3.373 -4.230 2.830) 6.106 0.815 ( -3.374 4.230 2.829) 6.106 1.027 ( 0.465 -1.819 16.852) 16.957 1.027 ( 0.465 1.819 16.852) 16.956 1.248 ( 1.291 -1.400 1.100) 2.199 1.248 ( 1.291 1.400 1.100) 2.199 1.313 ( 1.885 -1.185 -3.205) 3.902 1.313 ( 1.885 1.185 -3.205) 3.902 1.445 ( 1.623 -1.233 -0.864) 2.214 1.445 ( 1.623 1.233 -0.864) 2.214 1.702 ( 2.051 -2.414 -0.054) 3.168 1.702 ( 2.050 2.414 -0.054) 3.168 1.733 ( -0.863 -1.395 0.808) 1.828 1.733 ( -0.863 1.395 0.808) 1.828 1.880 ( 0.180 -0.582 -2.175) 2.259 1.880 ( 0.180 0.582 -2.175) 2.259 2.006 ( 1.336 -3.631 -0.805) 3.951 2.006 ( 1.336 3.631 -0.806) 3.952 2.043 ( -1.747 -3.035 1.400) 3.771 2.043 ( -1.747 3.035 1.400) 3.771 2.249 ( 1.154 -0.566 0.597) 1.417 2.249 ( 1.154 0.566 0.597) 1.417 2.421 ( -1.574 -1.070 -0.289) 1.925 2.421 ( -1.574 1.071 -0.289) 1.926 2.694 ( 0.644 -0.804 -3.730) 3.870 2.694 ( 0.644 0.804 -3.730) 3.870 2.755 ( -1.932 -0.270 -1.682) 2.576 2.755 ( -1.932 0.270 -1.682) 2.576 3.587 ( 0.634 -0.182 -2.640) 2.721 3.587 ( 0.634 0.182 -2.640) 2.721 3.604 ( -0.422 -0.341 -1.622) 1.710 3.604 ( -0.422 0.341 -1.622) 1.710 3.668 ( -0.084 -0.109 -0.038) 0.143 3.668 ( -0.084 0.109 -0.038) 0.143 4.979 ( 0.466 -0.149 2.170) 2.225 4.979 ( 0.466 0.149 2.170) 2.225 5.707 ( -0.258 -0.026 -6.531) 6.536 5.707 ( -0.258 0.026 -6.531) 6.536 5.955 ( -0.735 -0.038 -0.115) 0.745 5.955 ( -0.735 0.038 -0.115) 0.745 5.983 ( -0.102 -0.033 -0.257) 0.279 5.983 ( -0.102 0.033 -0.257) 0.279 6.079 ( 0.378 -0.050 -0.347) 0.516 6.079 ( 0.378 0.050 -0.347) 0.516 7.764 ( -0.520 -0.062 -0.187) 0.556 7.764 ( -0.520 0.062 -0.187) 0.556 ======================= Grid point 70 (25/60) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 0.000 0.000 6.616) 6.616 0.427 ( 0.000 0.000 12.600) 12.600 0.745 ( 0.000 0.000 0.850) 0.850 0.747 ( 0.000 0.000 5.416) 5.416 0.855 ( 0.000 0.000 -2.211) 2.211 1.186 ( 0.000 0.000 1.371) 1.371 1.218 ( 0.000 0.000 -2.042) 2.042 1.222 ( 0.000 0.000 0.294) 0.294 1.261 ( 0.000 0.000 2.899) 2.899 1.382 ( 0.000 0.000 1.569) 1.569 1.418 ( 0.000 0.000 25.118) 25.118 1.599 ( 0.000 0.000 15.446) 15.446 1.609 ( 0.000 0.000 -5.147) 5.147 1.726 ( 0.000 0.000 5.636) 5.636 1.771 ( 0.000 0.000 -0.751) 0.751 1.894 ( 0.000 0.000 1.985) 1.985 1.916 ( 0.000 0.000 -1.359) 1.359 1.933 ( 0.000 0.000 6.682) 6.682 1.947 ( 0.000 0.000 -1.566) 1.566 2.005 ( 0.000 0.000 -0.868) 0.868 2.046 ( 0.000 0.000 -1.045) 1.045 2.069 ( 0.000 0.000 -0.859) 0.859 2.102 ( 0.000 0.000 0.747) 0.747 2.203 ( 0.000 0.000 0.430) 0.430 2.459 ( 0.000 0.000 -1.153) 1.153 2.532 ( 0.000 0.000 -3.012) 3.012 2.563 ( 0.000 0.000 -3.424) 3.424 2.617 ( 0.000 0.000 -2.293) 2.293 2.726 ( 0.000 0.000 -1.282) 1.282 2.800 ( 0.000 0.000 -3.711) 3.711 3.471 ( 0.000 0.000 1.777) 1.777 3.483 ( 0.000 0.000 1.906) 1.906 3.514 ( 0.000 0.000 -11.326) 11.326 3.634 ( 0.000 0.000 -10.063) 10.063 3.665 ( 0.000 0.000 0.420) 0.420 3.693 ( 0.000 0.000 0.074) 0.074 4.977 ( 0.000 0.000 3.423) 3.423 5.000 ( 0.000 0.000 2.900) 2.900 5.545 ( 0.000 0.000 -10.036) 10.036 5.549 ( 0.000 0.000 -9.774) 9.774 5.966 ( 0.000 0.000 -2.272) 2.272 5.976 ( 0.000 0.000 -2.389) 2.389 6.021 ( 0.000 0.000 -0.166) 0.166 6.023 ( 0.000 0.000 0.011) 0.011 6.028 ( 0.000 0.000 -0.087) 0.087 6.029 ( 0.000 0.000 -0.423) 0.423 7.806 ( 0.000 0.000 -0.354) 0.354 7.818 ( 0.000 0.000 -0.339) 0.339 ======================= Grid point 71 (26/60) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 3.126 0.000 4.245) 5.272 0.621 ( 14.548 0.000 7.030) 16.157 0.740 ( -0.417 0.000 0.980) 1.066 0.847 ( -0.638 0.000 -1.116) 1.286 0.872 ( 10.316 0.000 3.746) 10.975 1.146 ( -3.093 0.000 1.861) 3.609 1.229 ( 0.616 0.000 0.310) 0.690 1.259 ( 3.463 0.000 -0.527) 3.503 1.288 ( 1.823 0.000 2.357) 2.979 1.383 ( 0.174 0.000 0.606) 0.631 1.433 ( 1.434 0.000 22.406) 22.452 1.604 ( 0.508 0.000 15.339) 15.347 1.647 ( 3.259 0.000 -3.331) 4.660 1.706 ( -1.598 0.000 4.594) 4.864 1.772 ( -0.005 0.000 -1.411) 1.411 1.859 ( -4.553 0.000 3.559) 5.778 1.875 ( -2.326 0.000 -0.575) 2.396 1.912 ( -1.973 0.000 3.064) 3.645 1.926 ( -3.008 0.000 -3.448) 4.576 1.979 ( 1.623 0.000 0.275) 1.647 2.054 ( 0.809 0.000 -0.644) 1.034 2.107 ( 2.520 0.000 1.127) 2.761 2.163 ( 3.788 0.000 0.448) 3.815 2.190 ( -1.238 0.000 0.503) 1.336 2.437 ( -1.404 0.000 -0.523) 1.498 2.555 ( 0.576 0.000 -3.605) 3.651 2.569 ( 1.123 0.000 -3.233) 3.423 2.613 ( -0.240 0.000 -2.430) 2.442 2.727 ( 0.097 0.000 -0.338) 0.351 2.784 ( -1.482 0.000 -3.632) 3.923 3.484 ( 0.191 0.000 -3.873) 3.878 3.494 ( 1.324 0.000 0.731) 1.512 3.518 ( 0.961 0.000 -5.190) 5.278 3.610 ( -1.999 0.000 -8.870) 9.092 3.663 ( -0.125 0.000 0.403) 0.422 3.689 ( -0.386 0.000 0.098) 0.398 4.987 ( 0.930 0.000 3.392) 3.517 5.009 ( 0.737 0.000 2.926) 3.017 5.545 ( 0.087 0.000 -9.590) 9.590 5.550 ( 0.053 0.000 -9.377) 9.377 5.962 ( -0.249 0.000 -2.124) 2.138 5.970 ( -0.411 0.000 -2.119) 2.158 6.009 ( -1.256 0.000 -0.023) 1.256 6.014 ( -1.324 0.000 -0.412) 1.387 6.032 ( 0.896 0.000 -0.388) 0.976 6.039 ( 0.886 0.000 -0.433) 0.986 7.797 ( -0.872 0.000 -0.348) 0.939 7.807 ( -0.979 0.000 -0.336) 1.035 ======================= Grid point 72 (27/60) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 4.414 0.000 -0.138) 4.417 0.726 ( -1.245 0.000 -0.738) 1.447 0.842 ( 0.667 0.000 2.648) 2.731 0.925 ( 13.046 0.000 2.858) 13.355 1.068 ( -4.208 0.000 2.735) 5.019 1.102 ( 9.934 0.000 1.044) 9.989 1.247 ( 1.133 0.000 0.372) 1.192 1.318 ( 0.618 0.000 1.644) 1.756 1.338 ( 3.409 0.000 3.008) 4.547 1.398 ( 1.575 0.000 -1.022) 1.878 1.458 ( -0.163 0.000 16.942) 16.943 1.623 ( 1.431 0.000 14.973) 15.041 1.687 ( 0.689 0.000 2.941) 3.021 1.707 ( -7.086 0.000 -0.936) 7.148 1.727 ( 3.787 0.000 -0.771) 3.865 1.792 ( 0.377 0.000 0.265) 0.461 1.833 ( -1.575 0.000 0.115) 1.580 1.866 ( -1.674 0.000 -0.113) 1.678 1.887 ( -1.643 0.000 -1.979) 2.572 2.005 ( 0.605 0.000 1.080) 1.238 2.074 ( 0.919 0.000 0.038) 0.920 2.151 ( -2.299 0.000 0.106) 2.301 2.173 ( 3.386 0.000 1.783) 3.827 2.228 ( 2.219 0.000 0.930) 2.405 2.412 ( -0.710 0.000 -0.197) 0.737 2.537 ( -2.074 0.000 -1.880) 2.799 2.606 ( 2.087 0.000 -2.872) 3.550 2.613 ( 0.366 0.000 -2.740) 2.764 2.726 ( -0.421 0.000 0.195) 0.464 2.741 ( -2.544 0.000 -3.421) 4.264 3.471 ( -0.842 0.000 -8.630) 8.671 3.516 ( -0.636 0.000 -4.143) 4.192 3.557 ( 2.285 0.000 -0.740) 2.402 3.578 ( 0.139 0.000 -2.616) 2.619 3.661 ( -0.082 0.000 0.360) 0.369 3.678 ( -0.556 0.000 0.158) 0.578 5.012 ( 1.261 0.000 3.316) 3.548 5.027 ( 0.873 0.000 3.000) 3.124 5.548 ( 0.156 0.000 -8.612) 8.614 5.551 ( 0.083 0.000 -8.507) 8.507 5.959 ( -0.012 0.000 -1.946) 1.946 5.964 ( -0.171 0.000 -1.897) 1.905 5.977 ( -1.605 0.000 -0.114) 1.609 5.980 ( -1.703 0.000 -0.379) 1.745 6.052 ( 0.825 0.000 -0.680) 1.069 6.057 ( 0.712 0.000 -0.770) 1.048 7.775 ( -1.062 0.000 -0.332) 1.113 7.781 ( -1.248 0.000 -0.327) 1.290 ======================= Grid point 73 (28/60) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 4.253 0.000 -2.782) 5.082 0.679 ( -3.161 0.000 -2.972) 4.339 0.887 ( 3.439 0.000 5.198) 6.233 0.974 ( -4.554 0.000 4.205) 6.199 1.149 ( 8.082 0.000 1.605) 8.240 1.235 ( 1.310 0.000 -0.793) 1.532 1.278 ( 1.669 0.000 0.450) 1.729 1.310 ( -1.184 0.000 0.772) 1.414 1.384 ( 1.278 0.000 6.627) 6.749 1.420 ( -2.245 0.000 11.427) 11.645 1.455 ( 3.873 0.000 -1.521) 4.161 1.562 ( -6.186 0.000 -1.261) 6.313 1.664 ( 2.270 0.000 11.856) 12.072 1.705 ( -0.828 0.000 8.660) 8.700 1.783 ( 1.951 0.000 -2.099) 2.866 1.814 ( 1.481 0.000 -0.884) 1.725 1.814 ( -0.763 0.000 -3.950) 4.023 1.850 ( -1.835 0.000 -1.390) 2.302 1.886 ( 4.030 0.000 1.670) 4.362 1.980 ( -3.470 0.000 3.122) 4.668 2.093 ( 0.942 0.000 -0.792) 1.231 2.113 ( -1.089 0.000 -1.207) 1.626 2.234 ( 2.070 0.000 1.724) 2.694 2.254 ( 0.193 0.000 1.338) 1.352 2.418 ( 1.523 0.000 0.311) 1.554 2.475 ( -3.396 0.000 -0.218) 3.403 2.634 ( 1.747 0.000 -3.004) 3.475 2.656 ( 2.463 0.000 -1.340) 2.804 2.683 ( -2.734 0.000 -3.188) 4.200 2.702 ( -1.801 0.000 -0.336) 1.832 3.461 ( 0.138 0.000 -7.826) 7.828 3.481 ( -1.663 0.000 -7.103) 7.295 3.597 ( 1.201 0.000 -0.343) 1.249 3.600 ( 0.852 0.000 -0.055) 0.853 3.661 ( 0.154 0.000 0.299) 0.337 3.667 ( -0.439 0.000 0.229) 0.496 5.034 ( 0.754 0.000 3.218) 3.305 5.040 ( 0.221 0.000 3.107) 3.115 5.551 ( 0.117 0.000 -7.850) 7.851 5.552 ( 0.007 0.000 -7.826) 7.826 5.951 ( -0.706 0.000 -0.227) 0.742 5.952 ( -0.804 0.000 -0.320) 0.865 5.960 ( 0.111 0.000 -1.792) 1.796 5.962 ( -0.049 0.000 -1.775) 1.775 6.064 ( 0.368 0.000 -0.889) 0.962 6.067 ( 0.162 0.000 -0.928) 0.942 7.758 ( -0.400 0.000 -0.317) 0.510 7.760 ( -0.628 0.000 -0.316) 0.703 ======================= Grid point 77 (29/60) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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| 0.487 ( 0.000 5.328 10.747) 11.995 0.534 ( 0.000 10.307 2.388) 10.580 0.710 ( 0.000 -3.646 6.059) 7.072 0.762 ( 0.000 -0.535 5.084) 5.113 0.850 ( 0.000 2.805 -3.565) 4.536 1.188 ( 0.000 0.203 1.023) 1.043 1.199 ( 0.000 -6.308 3.483) 7.206 1.205 ( 0.000 -0.616 -0.471) 0.775 1.244 ( 0.000 1.526 -0.814) 1.729 1.342 ( 0.000 -3.060 0.398) 3.086 1.473 ( 0.000 4.659 23.504) 23.961 1.589 ( 0.000 -0.670 13.123) 13.140 1.665 ( 0.000 4.627 -3.948) 6.082 1.727 ( 0.000 0.654 6.931) 6.962 1.811 ( 0.000 1.620 0.211) 1.634 1.846 ( 0.000 -2.726 4.077) 4.904 1.865 ( 0.000 -4.252 -1.884) 4.650 1.894 ( 0.000 -2.756 -3.726) 4.635 1.921 ( 0.000 -1.755 6.206) 6.449 1.968 ( 0.000 -2.509 0.445) 2.548 2.098 ( 0.000 2.419 -1.730) 2.974 2.104 ( 0.000 2.673 -0.447) 2.710 2.109 ( 0.000 0.739 0.970) 1.220 2.191 ( 0.000 -1.200 0.336) 1.246 2.480 ( 0.000 2.093 -1.263) 2.444 2.536 ( 0.000 0.419 -3.078) 3.106 2.559 ( 0.000 -0.450 -3.370) 3.400 2.592 ( 0.000 -2.251 -1.897) 2.944 2.747 ( 0.000 1.690 -2.353) 2.897 2.796 ( 0.000 -0.475 -3.869) 3.898 3.473 ( 0.000 0.165 1.797) 1.804 3.481 ( 0.000 -0.163 1.888) 1.895 3.529 ( 0.000 1.446 -10.956) 11.051 3.611 ( 0.000 -1.950 -9.602) 9.798 3.672 ( 0.000 0.639 0.135) 0.653 3.694 ( 0.000 -0.094 -0.257) 0.273 4.980 ( 0.000 0.331 3.345) 3.361 4.997 ( 0.000 -0.327 2.975) 2.993 5.545 ( 0.000 0.060 -9.994) 9.994 5.548 ( 0.000 -0.068 -9.809) 9.810 5.967 ( 0.000 0.119 -2.283) 2.286 5.974 ( 0.000 -0.178 -2.366) 2.373 6.022 ( 0.000 0.094 -0.154) 0.180 6.025 ( 0.000 0.115 -0.062) 0.131 6.027 ( 0.000 -0.094 -0.099) 0.136 6.029 ( 0.000 -0.043 -0.366) 0.368 7.808 ( 0.000 0.153 -0.350) 0.382 7.816 ( 0.000 -0.157 -0.340) 0.374 ======================= Grid point 78 (30/60) ======================= q-point: ( 0.14 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 1.874 7.851 3.207) 8.686 0.672 ( 12.387 4.299 4.464) 13.851 0.762 ( 1.264 -0.425 6.839) 6.968 0.825 ( 2.534 0.885 -0.272) 2.698 0.855 ( 6.412 -0.710 0.608) 6.480 1.140 ( -2.945 -1.705 2.170) 4.036 1.215 ( 0.904 -1.315 0.273) 1.619 1.228 ( 1.199 -3.547 1.773) 4.143 1.284 ( 3.375 1.168 0.078) 3.572 1.359 ( 1.375 -1.980 0.196) 2.418 1.487 ( 1.241 4.573 21.283) 21.805 1.600 ( 1.039 -0.240 13.030) 13.074 1.679 ( 1.495 2.467 -2.153) 3.599 1.709 ( -1.530 0.642 5.383) 5.633 1.785 ( -3.881 -3.069 1.683) 5.226 1.810 ( -1.088 0.801 0.146) 1.359 1.840 ( -1.431 -2.995 -1.049) 3.481 1.886 ( -1.369 -1.724 -2.124) 3.059 1.922 ( -0.351 -0.024 3.516) 3.534 1.999 ( 2.342 -2.560 0.969) 3.602 2.056 ( -1.144 3.067 -1.202) 3.487 2.119 ( 1.133 0.502 1.161) 1.698 2.164 ( 2.358 0.337 0.107) 2.384 2.192 ( 0.496 -0.203 0.380) 0.657 2.452 ( -1.673 1.517 -0.744) 2.377 2.540 ( -1.396 -1.941 -2.584) 3.520 2.567 ( 1.677 0.548 -3.686) 4.086 2.605 ( 0.926 -0.791 -2.513) 2.792 2.745 ( -0.207 1.415 -1.485) 2.061 2.782 ( -1.263 -0.276 -3.581) 3.807 3.488 ( 0.725 0.291 -1.621) 1.799 3.494 ( 1.238 -0.026 0.716) 1.430 3.526 ( 0.248 0.934 -7.174) 7.239 3.592 ( -1.627 -1.631 -8.676) 8.977 3.670 ( -0.194 0.576 0.239) 0.653 3.689 ( -0.430 -0.106 0.001) 0.443 4.990 ( 0.896 0.298 3.321) 3.452 5.006 ( 0.760 -0.304 2.990) 3.100 5.546 ( 0.084 0.057 -9.554) 9.555 5.549 ( 0.060 -0.061 -9.404) 9.405 5.963 ( -0.265 0.098 -2.123) 2.141 5.969 ( -0.379 -0.136 -2.121) 2.159 6.010 ( -1.264 0.070 -0.096) 1.270 6.014 ( -1.313 -0.065 -0.366) 1.365 6.034 ( 0.883 0.120 -0.381) 0.969 6.038 ( 0.878 -0.076 -0.414) 0.974 7.798 ( -0.887 0.137 -0.345) 0.962 7.805 ( -0.963 -0.140 -0.337) 1.030 ======================= Grid point 79 (31/60) ======================= q-point: ( 0.29 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 2.975 6.175 0.193) 6.857 0.773 ( 0.345 3.548 4.814) 5.990 0.804 ( -0.377 -2.138 -0.649) 2.266 0.960 ( 11.826 3.191 2.276) 12.459 1.030 ( 0.716 -3.361 2.924) 4.512 1.111 ( 5.236 0.087 0.873) 5.309 1.233 ( 0.902 -1.259 0.411) 1.602 1.252 ( 0.967 -4.520 1.294) 4.800 1.361 ( 3.364 1.260 2.392) 4.316 1.391 ( 1.655 -0.390 -0.045) 1.701 1.506 ( -0.442 3.864 16.174) 16.635 1.630 ( 1.067 -0.398 15.664) 15.705 1.655 ( -3.795 -1.608 -0.680) 4.177 1.713 ( -0.288 0.543 2.120) 2.208 1.729 ( 2.514 0.012 0.187) 2.521 1.800 ( -0.090 0.620 -1.041) 1.215 1.807 ( -1.530 -2.964 -3.372) 4.743 1.849 ( -1.814 -0.825 1.315) 2.388 1.911 ( -0.284 2.639 -0.044) 2.655 2.038 ( 0.542 0.604 2.012) 2.170 2.051 ( 0.832 -0.506 -0.554) 1.121 2.131 ( -0.764 -1.087 1.194) 1.786 2.196 ( 2.062 1.331 0.789) 2.578 2.230 ( 2.028 0.070 0.587) 2.112 2.422 ( -1.117 0.907 -0.315) 1.473 2.502 ( -2.312 -2.839 -1.642) 4.013 2.595 ( 1.186 0.161 -3.113) 3.335 2.625 ( 0.990 -0.261 -2.844) 3.023 2.734 ( -1.175 0.844 -1.107) 1.822 2.749 ( -1.618 0.429 -2.486) 2.997 3.478 ( -0.996 0.714 -8.171) 8.263 3.511 ( -0.886 -0.515 -4.962) 5.067 3.557 ( 2.103 0.003 -0.795) 2.248 3.570 ( 0.648 -0.622 -2.151) 2.332 3.666 ( -0.113 0.466 0.358) 0.598 3.679 ( -0.465 -0.027 0.236) 0.522 5.014 ( 1.195 0.199 3.267) 3.485 5.025 ( 0.921 -0.233 3.042) 3.187 5.549 ( 0.148 0.046 -8.591) 8.593 5.551 ( 0.097 -0.041 -8.517) 8.518 5.959 ( -0.036 0.059 -1.934) 1.935 5.963 ( -0.148 -0.080 -1.900) 1.907 5.978 ( -1.615 0.046 -0.171) 1.625 5.980 ( -1.686 -0.040 -0.355) 1.724 6.053 ( 0.805 0.092 -0.682) 1.059 6.057 ( 0.725 -0.068 -0.744) 1.041 7.776 ( -1.089 0.094 -0.330) 1.142 7.780 ( -1.221 -0.096 -0.327) 1.267 ======================= Grid point 80 (32/60) ======================= q-point: ( 0.43 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 3.545 4.810 -1.322) 6.119 0.728 ( -3.221 4.548 -1.477) 5.766 0.857 ( 3.996 -2.781 5.562) 7.392 0.951 ( -4.639 -2.638 4.384) 6.907 1.168 ( 6.848 1.649 0.763) 7.085 1.225 ( 1.997 -0.811 -0.546) 2.224 1.249 ( 0.548 -2.404 0.854) 2.610 1.268 ( 0.248 -2.517 -0.386) 2.559 1.409 ( 1.598 1.547 4.106) 4.670 1.433 ( 1.435 -0.104 1.881) 2.368 1.470 ( -0.925 2.420 10.028) 10.358 1.537 ( -5.084 -1.543 3.308) 6.258 1.685 ( 2.520 1.349 8.342) 8.818 1.729 ( -0.771 1.561 6.450) 6.681 1.764 ( 1.022 -1.294 0.158) 1.656 1.782 ( -0.587 -3.735 -2.236) 4.392 1.813 ( 1.093 0.003 -2.713) 2.925 1.828 ( -0.356 -0.337 -2.448) 2.496 1.933 ( 2.849 3.672 1.421) 4.860 2.008 ( -3.165 2.538 2.782) 4.919 2.082 ( 1.499 -1.681 0.139) 2.257 2.107 ( -1.014 -0.719 0.060) 1.244 2.241 ( 1.698 0.812 1.021) 2.142 2.257 ( 0.334 0.320 0.847) 0.965 2.412 ( 0.496 -0.471 -0.105) 0.692 2.447 ( -2.546 -2.262 -0.632) 3.464 2.623 ( 1.526 -0.350 -2.226) 2.721 2.645 ( 0.269 -1.094 -2.252) 2.518 2.701 ( -0.839 1.476 -1.889) 2.540 2.718 ( -1.532 0.786 -1.340) 2.182 3.464 ( -0.124 0.270 -7.688) 7.694 3.478 ( -1.401 -0.265 -7.173) 7.313 3.593 ( 1.046 -0.283 -0.400) 1.155 3.595 ( 0.827 -0.389 -0.216) 0.939 3.667 ( 0.146 0.419 0.407) 0.602 3.671 ( -0.263 0.239 0.359) 0.505 5.035 ( 0.671 0.050 3.203) 3.273 5.039 ( 0.294 -0.110 3.123) 3.139 5.552 ( 0.103 0.024 -7.841) 7.842 5.552 ( 0.025 -0.010 -7.824) 7.824 5.951 ( -0.713 0.001 -0.255) 0.757 5.951 ( -0.779 -0.028 -0.320) 0.843 5.961 ( 0.076 0.033 -1.783) 1.784 5.962 ( -0.029 -0.015 -1.776) 1.776 6.065 ( 0.337 0.040 -0.885) 0.948 6.066 ( 0.191 -0.024 -0.913) 0.933 7.758 ( -0.433 0.033 -0.316) 0.537 7.760 ( -0.595 -0.035 -0.315) 0.674 ======================= Grid point 84 (33/60) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 0.000 -6.089 7.919) 9.989 0.608 ( 0.000 6.089 7.919) 9.989 0.691 ( 0.000 -5.383 0.869) 5.453 0.691 ( 0.000 5.383 0.869) 5.453 1.017 ( 0.000 -10.864 2.779) 11.214 1.017 ( 0.000 10.864 2.779) 11.214 1.195 ( 0.000 -0.443 0.326) 0.550 1.195 ( 0.000 0.443 0.326) 0.550 1.284 ( 0.000 -2.504 -0.542) 2.561 1.284 ( 0.000 2.504 -0.542) 2.561 1.561 ( 0.000 -3.024 18.361) 18.609 1.561 ( 0.000 3.024 18.361) 18.609 1.756 ( 0.000 -2.832 4.075) 4.963 1.756 ( 0.000 2.832 4.076) 4.963 1.767 ( 0.000 -5.250 -2.763) 5.933 1.767 ( 0.000 5.250 -2.763) 5.933 1.867 ( 0.000 -1.611 0.999) 1.895 1.867 ( 0.000 1.611 0.999) 1.895 1.912 ( 0.000 -2.413 1.562) 2.874 1.912 ( 0.000 2.413 1.562) 2.874 2.121 ( 0.000 -0.063 -0.381) 0.386 2.121 ( 0.000 0.063 -0.381) 0.386 2.156 ( 0.000 -2.261 0.043) 2.261 2.156 ( 0.000 2.261 0.043) 2.262 2.535 ( 0.000 -3.114 -1.531) 3.470 2.535 ( 0.000 3.114 -1.531) 3.470 2.547 ( 0.000 -0.615 -3.229) 3.287 2.547 ( 0.000 0.615 -3.229) 3.287 2.779 ( 0.000 -1.278 -3.612) 3.831 2.779 ( 0.000 1.278 -3.612) 3.831 3.477 ( 0.000 -0.232 1.843) 1.857 3.477 ( 0.000 0.232 1.843) 1.857 3.567 ( 0.000 -2.219 -10.139) 10.379 3.567 ( 0.000 2.219 -10.139) 10.379 3.686 ( 0.000 -0.632 -0.096) 0.639 3.686 ( 0.000 0.632 -0.096) 0.639 4.989 ( 0.000 -0.466 3.158) 3.192 4.989 ( 0.000 0.466 3.158) 3.192 5.547 ( 0.000 -0.091 -9.898) 9.899 5.547 ( 0.000 0.091 -9.898) 9.899 5.970 ( 0.000 -0.210 -2.319) 2.328 5.970 ( 0.000 0.210 -2.319) 2.328 6.024 ( 0.000 -0.133 -0.126) 0.183 6.024 ( 0.000 0.133 -0.126) 0.183 6.027 ( 0.000 -0.110 -0.222) 0.247 6.027 ( 0.000 0.110 -0.222) 0.247 7.812 ( 0.000 -0.219 -0.343) 0.407 7.812 ( 0.000 0.219 -0.343) 0.407 ======================= Grid point 86 (34/60) ======================= q-point: ( 0.14 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 1.752 -5.301 3.761) 6.732 0.667 ( 1.752 5.301 3.761) 6.732 0.776 ( 9.735 -3.799 2.795) 10.817 0.776 ( 9.735 3.799 2.795) 10.817 1.004 ( -0.994 -10.297 2.627) 10.673 1.004 ( -0.994 10.297 2.627) 10.674 1.200 ( 0.383 -0.631 0.654) 0.987 1.200 ( 0.383 0.631 0.654) 0.987 1.317 ( 2.834 -1.994 -0.186) 3.470 1.317 ( 2.834 1.994 -0.186) 3.470 1.575 ( 1.203 -3.148 18.093) 18.405 1.575 ( 1.203 3.148 18.093) 18.405 1.711 ( -2.577 -0.946 -1.008) 2.924 1.711 ( -2.577 0.946 -1.008) 2.924 1.765 ( -0.923 -2.215 2.531) 3.487 1.765 ( -0.923 2.215 2.531) 3.487 1.856 ( -1.174 -1.439 -1.109) 2.163 1.856 ( -1.174 1.439 -1.109) 2.163 1.939 ( 1.998 -2.374 1.402) 3.405 1.939 ( 1.998 2.374 1.402) 3.405 2.111 ( -0.528 -1.614 0.251) 1.716 2.111 ( -0.528 1.614 0.251) 1.716 2.178 ( 1.721 -0.959 0.231) 1.984 2.178 ( 1.721 0.959 0.231) 1.984 2.494 ( -2.103 -2.434 -1.555) 3.574 2.494 ( -2.104 2.435 -1.555) 3.574 2.585 ( 1.575 -1.112 -3.192) 3.729 2.585 ( 1.575 1.112 -3.192) 3.729 2.770 ( -0.748 -0.963 -2.962) 3.203 2.770 ( -0.748 0.963 -2.962) 3.203 3.492 ( 1.202 -0.156 0.403) 1.277 3.492 ( 1.202 0.156 0.403) 1.277 3.555 ( -0.890 -1.823 -8.660) 8.895 3.555 ( -0.890 1.823 -8.660) 8.895 3.682 ( -0.335 -0.537 0.091) 0.640 3.682 ( -0.335 0.537 0.091) 0.640 4.998 ( 0.821 -0.427 3.152) 3.285 4.998 ( 0.821 0.427 3.152) 3.285 5.548 ( 0.074 -0.084 -9.475) 9.476 5.548 ( 0.074 0.084 -9.475) 9.476 5.965 ( -0.314 -0.167 -2.122) 2.152 5.965 ( -0.314 0.167 -2.122) 2.152 6.012 ( -1.288 -0.098 -0.243) 1.314 6.012 ( -1.288 0.098 -0.243) 1.314 6.036 ( 0.871 -0.135 -0.385) 0.962 6.036 ( 0.871 0.135 -0.385) 0.962 7.802 ( -0.925 -0.196 -0.339) 1.005 7.802 ( -0.925 0.196 -0.339) 1.005 ======================= Grid point 88 (35/60) ======================= q-point: ( 0.29 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 2.160 -5.318 2.371) 6.210 0.703 ( 2.160 5.318 2.371) 6.210 0.915 ( -0.710 -6.808 2.931) 7.446 0.915 ( -0.710 6.809 2.931) 7.447 1.060 ( 8.581 -4.902 0.865) 9.920 1.060 ( 8.581 4.902 0.865) 9.920 1.209 ( 0.462 -0.580 0.635) 0.977 1.209 ( 0.462 0.581 0.635) 0.977 1.382 ( 2.831 -0.687 1.052) 3.097 1.382 ( 2.831 0.687 1.052) 3.097 1.580 ( -1.863 -3.217 14.537) 15.004 1.580 ( -1.863 3.217 14.536) 15.004 1.684 ( 0.625 -3.096 0.152) 3.163 1.684 ( 0.625 3.097 0.152) 3.163 1.747 ( -0.238 -1.805 1.224) 2.193 1.747 ( -0.238 1.805 1.224) 2.194 1.829 ( -1.083 -1.297 -1.415) 2.204 1.829 ( -1.083 1.297 -1.415) 2.204 1.975 ( 1.523 -3.659 1.033) 4.096 1.975 ( 1.523 3.659 1.033) 4.096 2.100 ( -0.741 -2.247 1.059) 2.593 2.100 ( -0.741 2.247 1.059) 2.593 2.221 ( 2.195 -1.015 0.524) 2.474 2.221 ( 2.195 1.015 0.524) 2.474 2.450 ( -2.085 -1.999 -1.049) 3.073 2.450 ( -2.085 1.999 -1.049) 3.073 2.609 ( 0.865 -1.003 -3.093) 3.365 2.609 ( 0.865 1.003 -3.093) 3.365 2.749 ( -1.246 -0.447 -1.956) 2.362 2.749 ( -1.246 0.447 -1.956) 2.362 3.496 ( -1.171 -0.914 -6.807) 6.968 3.496 ( -1.171 0.914 -6.807) 6.968 3.560 ( 1.565 -0.341 -1.212) 2.009 3.560 ( 1.566 0.341 -1.212) 2.009 3.675 ( -0.258 -0.345 0.339) 0.548 3.675 ( -0.258 0.345 0.339) 0.548 5.019 ( 1.048 -0.307 3.152) 3.336 5.019 ( 1.048 0.307 3.152) 3.336 5.550 ( 0.126 -0.062 -8.549) 8.550 5.550 ( 0.126 0.062 -8.549) 8.550 5.961 ( -0.093 -0.100 -1.913) 1.917 5.961 ( -0.093 0.100 -1.913) 1.917 5.979 ( -1.647 -0.061 -0.279) 1.672 5.979 ( -1.647 0.061 -0.279) 1.672 6.055 ( 0.761 -0.111 -0.702) 1.041 6.055 ( 0.761 0.111 -0.702) 1.041 7.778 ( -1.154 -0.135 -0.328) 1.208 7.778 ( -1.154 0.135 -0.328) 1.208 ======================= Grid point 90 (36/60) ======================= q-point: ( 0.43 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 2.601 -4.470 0.774) 5.229 0.757 ( 2.601 4.470 0.774) 5.229 0.862 ( -2.787 -5.469 4.393) 7.548 0.862 ( -2.787 5.469 4.393) 7.549 1.203 ( 2.176 -1.819 0.509) 2.881 1.203 ( 2.176 1.819 0.509) 2.881 1.229 ( 2.542 -1.428 -1.260) 3.176 1.229 ( 2.542 1.428 -1.260) 3.176 1.429 ( 1.725 -0.416 1.309) 2.205 1.429 ( 1.725 0.417 1.309) 2.205 1.514 ( -3.208 -1.309 10.922) 11.459 1.514 ( -3.208 1.309 10.922) 11.459 1.712 ( 1.189 -2.199 -1.301) 2.818 1.712 ( 1.189 2.199 -1.301) 2.818 1.751 ( 0.009 -0.534 6.056) 6.079 1.751 ( 0.009 0.534 6.055) 6.079 1.818 ( 0.057 -0.566 -3.629) 3.673 1.818 ( 0.057 0.566 -3.629) 3.673 2.015 ( 2.250 -3.845 1.818) 4.812 2.015 ( 2.250 3.845 1.818) 4.812 2.073 ( -1.809 -2.525 1.427) 3.418 2.073 ( -1.809 2.525 1.427) 3.418 2.258 ( 1.061 -0.474 0.470) 1.253 2.258 ( 1.061 0.474 0.470) 1.254 2.411 ( -1.246 -0.801 -0.865) 1.715 2.411 ( -1.246 0.801 -0.865) 1.716 2.626 ( 0.699 -0.639 -2.050) 2.258 2.626 ( 0.699 0.639 -2.050) 2.258 2.722 ( -1.035 -0.439 -1.723) 2.058 2.722 ( -1.035 0.439 -1.723) 2.058 3.471 ( -0.762 -0.381 -7.397) 7.446 3.471 ( -0.762 0.381 -7.397) 7.446 3.590 ( 0.868 -0.053 -0.396) 0.956 3.590 ( 0.868 0.053 -0.396) 0.956 3.673 ( 0.004 -0.116 0.481) 0.494 3.673 ( 0.004 0.116 0.481) 0.494 5.036 ( 0.478 -0.113 3.164) 3.202 5.036 ( 0.478 0.113 3.164) 3.202 5.552 ( 0.066 -0.024 -7.827) 7.828 5.552 ( 0.066 0.024 -7.827) 7.828 5.951 ( -0.740 -0.020 -0.301) 0.799 5.951 ( -0.740 0.020 -0.301) 0.799 5.961 ( 0.018 -0.031 -1.776) 1.777 5.961 ( 0.018 0.031 -1.776) 1.777 6.066 ( 0.263 -0.044 -0.890) 0.929 6.066 ( 0.263 0.044 -0.890) 0.929 7.759 ( -0.514 -0.048 -0.315) 0.605 7.759 ( -0.514 0.048 -0.315) 0.605 ======================= Grid point 105 (37/60) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 0.000 0.000 0.902) 0.902 0.681 ( 0.000 0.000 11.779) 11.779 0.756 ( 0.000 0.000 -1.032) 1.032 0.864 ( 0.000 0.000 5.054) 5.054 0.962 ( 0.000 0.000 11.238) 11.238 1.131 ( 0.000 0.000 -6.419) 6.419 1.204 ( 0.000 0.000 0.411) 0.411 1.236 ( 0.000 0.000 0.811) 0.811 1.320 ( 0.000 0.000 1.103) 1.103 1.409 ( 0.000 0.000 0.986) 0.986 1.502 ( 0.000 0.000 -4.613) 4.613 1.689 ( 0.000 0.000 1.494) 1.494 1.716 ( 0.000 0.000 -3.458) 3.458 1.726 ( 0.000 0.000 6.191) 6.191 1.825 ( 0.000 0.000 -1.244) 1.244 1.834 ( 0.000 0.000 -5.008) 5.008 1.894 ( 0.000 0.000 -0.594) 0.594 1.933 ( 0.000 0.000 -1.506) 1.506 2.055 ( 0.000 0.000 -0.462) 0.462 2.070 ( 0.000 0.000 4.370) 4.370 2.102 ( 0.000 0.000 7.198) 7.198 2.125 ( 0.000 0.000 1.203) 1.203 2.214 ( 0.000 0.000 0.617) 0.617 2.228 ( 0.000 0.000 18.758) 18.758 2.434 ( 0.000 0.000 -1.093) 1.093 2.478 ( 0.000 0.000 -2.041) 2.041 2.500 ( 0.000 0.000 -2.533) 2.533 2.577 ( 0.000 0.000 -1.287) 1.287 2.721 ( 0.000 0.000 -3.656) 3.656 2.738 ( 0.000 0.000 0.844) 0.844 3.269 ( 0.000 0.000 -10.743) 10.743 3.429 ( 0.000 0.000 -9.201) 9.201 3.506 ( 0.000 0.000 1.367) 1.367 3.520 ( 0.000 0.000 1.460) 1.460 3.677 ( 0.000 0.000 0.641) 0.641 3.697 ( 0.000 0.000 0.201) 0.201 5.040 ( 0.000 0.000 2.416) 2.416 5.053 ( 0.000 0.000 2.023) 2.023 5.362 ( 0.000 0.000 -6.908) 6.908 5.375 ( 0.000 0.000 -6.574) 6.574 5.918 ( 0.000 0.000 -1.977) 1.977 5.925 ( 0.000 0.000 -2.220) 2.220 6.018 ( 0.000 0.000 -0.139) 0.139 6.020 ( 0.000 0.000 -0.384) 0.384 6.024 ( 0.000 0.000 0.044) 0.044 6.025 ( 0.000 0.000 -0.129) 0.129 7.798 ( 0.000 0.000 -0.382) 0.382 7.812 ( 0.000 0.000 -0.165) 0.165 ======================= Grid point 106 (38/60) ======================= q-point: ( 0.14 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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| 0.461 ( 1.604 0.000 0.955) 1.867 0.744 ( -1.064 0.000 -0.803) 1.333 0.796 ( 9.493 0.000 9.458) 13.400 0.963 ( 8.292 0.000 4.263) 9.323 0.964 ( 0.273 0.000 10.424) 10.428 1.176 ( -2.343 0.000 0.696) 2.444 1.189 ( 5.110 0.000 -5.660) 7.625 1.243 ( 0.734 0.000 0.905) 1.165 1.340 ( 1.372 0.000 1.347) 1.922 1.397 ( -0.888 0.000 0.612) 1.078 1.529 ( 2.462 0.000 -4.368) 5.014 1.664 ( -2.367 0.000 0.802) 2.499 1.709 ( -0.751 0.000 -3.575) 3.653 1.747 ( 1.192 0.000 5.040) 5.179 1.792 ( -1.447 0.000 -2.318) 2.732 1.824 ( -1.057 0.000 -5.418) 5.520 1.894 ( -0.405 0.000 2.782) 2.812 1.916 ( -7.164 0.000 1.432) 7.306 1.954 ( 1.582 0.000 -1.341) 2.073 2.073 ( -1.685 0.000 3.016) 3.455 2.147 ( 2.945 0.000 2.162) 3.654 2.187 ( -2.772 0.000 13.576) 13.856 2.188 ( 4.400 0.000 1.726) 4.727 2.242 ( 0.885 0.000 7.555) 7.606 2.429 ( -1.471 0.000 -0.472) 1.545 2.488 ( 2.250 0.000 -3.116) 3.843 2.511 ( 0.716 0.000 -1.632) 1.782 2.569 ( -0.573 0.000 -1.503) 1.609 2.707 ( -1.305 0.000 -3.559) 3.791 2.750 ( 0.771 0.000 1.201) 1.427 3.275 ( 0.555 0.000 -9.562) 9.578 3.413 ( -1.396 0.000 -8.365) 8.481 3.520 ( 1.354 0.000 1.043) 1.709 3.535 ( 1.358 0.000 0.823) 1.588 3.676 ( -0.167 0.000 0.619) 0.641 3.693 ( -0.333 0.000 0.227) 0.403 5.050 ( 0.896 0.000 2.414) 2.575 5.062 ( 0.778 0.000 2.033) 2.176 5.372 ( 0.868 0.000 -6.548) 6.606 5.383 ( 0.711 0.000 -6.273) 6.313 5.917 ( -0.097 0.000 -1.910) 1.913 5.923 ( -0.146 0.000 -2.097) 2.102 6.005 ( -1.291 0.000 -0.369) 1.343 6.009 ( -1.321 0.000 0.017) 1.321 6.025 ( 0.589 0.000 -0.297) 0.660 6.031 ( 0.513 0.000 -0.293) 0.591 7.788 ( -0.851 0.000 -0.371) 0.928 7.801 ( -0.990 0.000 -0.176) 1.006 ======================= Grid point 107 (39/60) ======================= q-point: ( 0.29 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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| 0.510 ( 2.935 0.000 0.987) 3.096 0.711 ( -2.169 0.000 -0.280) 2.187 0.977 ( 1.026 0.000 8.350) 8.412 1.015 ( 10.183 0.000 6.123) 11.882 1.118 ( -2.938 0.000 1.482) 3.291 1.152 ( 8.208 0.000 3.173) 8.800 1.264 ( 1.222 0.000 1.185) 1.703 1.317 ( 6.119 0.000 -3.428) 7.014 1.349 ( -0.848 0.000 0.439) 0.955 1.400 ( 1.624 0.000 1.283) 2.070 1.590 ( -3.324 0.000 -2.743) 4.310 1.595 ( 2.272 0.000 -1.736) 2.859 1.669 ( -3.920 0.000 -2.277) 4.534 1.721 ( -1.830 0.000 -3.526) 3.973 1.771 ( -3.234 0.000 -2.664) 4.190 1.810 ( -2.204 0.000 -3.801) 4.394 1.837 ( 3.904 0.000 2.274) 4.518 1.880 ( -0.479 0.000 6.086) 6.105 1.988 ( 1.375 0.000 0.535) 1.476 2.054 ( -0.303 0.000 1.522) 1.552 2.123 ( -2.718 0.000 9.466) 9.848 2.219 ( 3.496 0.000 2.222) 4.143 2.224 ( -2.949 0.000 7.898) 8.430 2.262 ( 2.541 0.000 2.072) 3.279 2.406 ( 0.046 0.000 -0.719) 0.721 2.513 ( -0.772 0.000 -0.425) 0.882 2.559 ( 3.940 0.000 -1.512) 4.220 2.560 ( -0.086 0.000 -2.036) 2.038 2.668 ( -2.254 0.000 -3.297) 3.994 2.752 ( -0.846 0.000 1.286) 1.540 3.290 ( 0.798 0.000 -7.286) 7.330 3.376 ( -1.883 0.000 -7.010) 7.258 3.558 ( 1.986 0.000 0.372) 2.021 3.570 ( 1.769 0.000 0.150) 1.775 3.672 ( -0.154 0.000 0.560) 0.581 3.684 ( -0.471 0.000 0.296) 0.556 5.073 ( 1.188 0.000 2.385) 2.665 5.082 ( 0.963 0.000 2.080) 2.292 5.394 ( 1.109 0.000 -5.747) 5.853 5.401 ( 0.900 0.000 -5.591) 5.664 5.916 ( 0.079 0.000 -1.844) 1.846 5.921 ( -0.024 0.000 -1.930) 1.930 5.972 ( -1.645 0.000 -0.324) 1.677 5.975 ( -1.711 0.000 -0.058) 1.712 6.038 ( 0.584 0.000 -0.542) 0.797 6.043 ( 0.466 0.000 -0.556) 0.726 7.767 ( -1.022 0.000 -0.337) 1.076 7.776 ( -1.265 0.000 -0.204) 1.281 ======================= Grid point 108 (40/60) ======================= q-point: ( 0.43 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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| 0.580 ( 3.585 0.000 0.782) 3.670 0.653 ( -3.204 0.000 0.305) 3.219 1.009 ( 1.948 0.000 5.663) 5.989 1.058 ( -2.690 0.000 3.153) 4.145 1.196 ( 6.589 0.000 4.044) 7.731 1.261 ( 1.254 0.000 3.250) 3.483 1.293 ( 1.473 0.000 0.891) 1.722 1.323 ( -1.379 0.000 0.214) 1.395 1.418 ( 3.546 0.000 -1.170) 3.734 1.455 ( 3.586 0.000 1.547) 3.906 1.494 ( -4.224 0.000 -0.707) 4.283 1.554 ( -5.718 0.000 0.699) 5.761 1.658 ( 2.406 0.000 -4.998) 5.547 1.693 ( -1.135 0.000 -5.504) 5.620 1.750 ( 0.458 0.000 -4.751) 4.773 1.772 ( -1.532 0.000 -5.338) 5.553 1.887 ( 1.519 0.000 5.498) 5.704 1.909 ( 1.002 0.000 2.525) 2.717 2.011 ( 1.890 0.000 5.494) 5.810 2.052 ( -0.292 0.000 1.570) 1.597 2.092 ( -0.132 0.000 3.080) 3.083 2.137 ( -4.323 0.000 6.595) 7.886 2.279 ( 1.906 0.000 2.315) 2.999 2.294 ( 0.448 0.000 2.243) 2.288 2.430 ( 2.002 0.000 0.930) 2.207 2.478 ( -2.266 0.000 0.604) 2.346 2.573 ( 1.428 0.000 -2.600) 2.966 2.617 ( -2.466 0.000 -2.974) 3.864 2.642 ( 3.816 0.000 -0.189) 3.821 2.713 ( -2.770 0.000 0.726) 2.864 3.309 ( 1.111 0.000 -5.909) 6.012 3.338 ( -1.643 0.000 -5.957) 6.180 3.593 ( 1.140 0.000 -0.066) 1.142 3.599 ( 0.668 0.000 -0.128) 0.681 3.671 ( 0.066 0.000 0.479) 0.483 3.675 ( -0.346 0.000 0.386) 0.518 5.094 ( 0.644 0.000 2.302) 2.391 5.097 ( 0.342 0.000 2.182) 2.208 5.413 ( 0.552 0.000 -5.099) 5.129 5.415 ( 0.351 0.000 -5.053) 5.065 5.919 ( 0.156 0.000 -1.834) 1.840 5.921 ( -0.003 0.000 -1.852) 1.852 5.945 ( -0.716 0.000 -0.252) 0.759 5.947 ( -0.818 0.000 -0.158) 0.834 6.047 ( 0.256 0.000 -0.687) 0.733 6.049 ( 0.098 0.000 -0.699) 0.706 7.751 ( -0.360 0.000 -0.287) 0.460 7.754 ( -0.654 0.000 -0.240) 0.696 ======================= Grid point 112 (41/60) ======================= q-point: ( 0.00 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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| 0.550 ( 0.000 8.446 0.689) 8.474 0.713 ( 0.000 2.940 10.671) 11.068 0.787 ( 0.000 0.541 -1.913) 1.988 0.843 ( 0.000 -2.141 5.919) 6.294 0.978 ( 0.000 3.709 12.801) 13.327 1.145 ( 0.000 1.388 -5.481) 5.654 1.200 ( 0.000 -0.447 0.047) 0.450 1.239 ( 0.000 0.398 0.448) 0.599 1.285 ( 0.000 -4.165 3.494) 5.436 1.330 ( 0.000 -4.700 -1.513) 4.937 1.595 ( 0.000 6.242 -2.287) 6.647 1.602 ( 0.000 -3.645 -4.155) 5.527 1.690 ( 0.000 -4.209 -2.115) 4.711 1.782 ( 0.000 2.593 -0.680) 2.680 1.822 ( 0.000 0.996 -1.487) 1.790 1.834 ( 0.000 -4.928 -0.930) 5.015 1.845 ( 0.000 2.142 1.980) 2.917 1.952 ( 0.000 -0.521 0.541) 0.751 2.059 ( 0.000 -0.383 4.651) 4.667 2.083 ( 0.000 -0.553 3.564) 3.607 2.098 ( 0.000 3.177 -0.156) 3.181 2.161 ( 0.000 1.874 5.695) 5.996 2.200 ( 0.000 -1.404 0.514) 1.495 2.214 ( 0.000 -1.165 16.921) 16.961 2.453 ( 0.000 1.852 -1.249) 2.234 2.481 ( 0.000 0.284 -2.110) 2.129 2.496 ( 0.000 -0.321 -2.459) 2.480 2.556 ( 0.000 -2.036 -1.386) 2.463 2.721 ( 0.000 0.271 -2.743) 2.756 2.739 ( 0.000 -0.080 0.188) 0.204 3.292 ( 0.000 2.195 -10.506) 10.733 3.404 ( 0.000 -2.259 -9.382) 9.650 3.508 ( 0.000 0.199 1.381) 1.395 3.518 ( 0.000 -0.195 1.446) 1.460 3.682 ( 0.000 0.436 0.561) 0.711 3.696 ( 0.000 -0.075 0.239) 0.250 5.042 ( 0.000 0.191 2.357) 2.365 5.051 ( 0.000 -0.192 2.079) 2.088 5.364 ( 0.000 0.173 -6.855) 6.857 5.373 ( 0.000 -0.166 -6.619) 6.621 5.919 ( 0.000 0.058 -2.018) 2.019 5.924 ( 0.000 -0.128 -2.191) 2.195 6.019 ( 0.000 0.106 -0.137) 0.173 6.021 ( 0.000 0.091 -0.320) 0.333 6.024 ( 0.000 -0.027 -0.019) 0.033 6.024 ( 0.000 -0.104 -0.130) 0.167 7.800 ( 0.000 0.201 -0.349) 0.403 7.810 ( 0.000 -0.200 -0.196) 0.280 ======================= Grid point 113 (42/60) ======================= q-point: ( 0.14 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 1.109 8.063 1.023) 8.203 0.780 ( -0.618 1.236 -1.709) 2.198 0.822 ( 8.901 2.402 8.735) 12.700 0.942 ( 8.180 -2.094 4.956) 9.791 0.977 ( 0.157 3.067 12.010) 12.396 1.176 ( -1.292 -0.210 0.056) 1.310 1.195 ( 3.041 0.445 -3.003) 4.297 1.247 ( 1.149 0.325 0.095) 1.197 1.299 ( 1.000 -3.998 2.304) 4.722 1.350 ( 1.779 -3.277 -0.944) 3.846 1.575 ( -0.699 1.234 -4.206) 4.439 1.615 ( 0.299 0.348 -2.796) 2.833 1.697 ( 0.455 -4.542 -3.256) 5.607 1.753 ( -2.649 1.622 -1.586) 3.488 1.775 ( -3.288 -1.984 -1.458) 4.108 1.810 ( -1.963 -1.275 -0.540) 2.402 1.866 ( 0.732 1.739 2.421) 3.070 1.945 ( -0.699 1.322 2.700) 3.087 2.027 ( -1.165 2.964 0.149) 3.188 2.068 ( 0.435 0.635 3.888) 3.963 2.158 ( -0.043 -0.918 9.993) 10.035 2.169 ( 1.279 0.860 2.677) 3.089 2.186 ( 1.125 -0.837 4.210) 4.438 2.233 ( 1.001 -0.988 7.494) 7.624 2.439 ( -1.657 0.893 -0.856) 2.067 2.491 ( -0.508 -1.432 -2.181) 2.657 2.497 ( 2.003 0.817 -2.668) 3.434 2.559 ( 0.290 -1.235 -1.823) 2.221 2.715 ( -0.677 0.858 -2.395) 2.633 2.748 ( 0.586 -0.308 0.795) 1.035 3.295 ( 0.269 1.895 -9.443) 9.635 3.392 ( -1.078 -1.919 -8.595) 8.872 3.522 ( 1.281 0.137 1.014) 1.640 3.532 ( 1.276 -0.274 0.910) 1.591 3.680 ( -0.160 0.431 0.562) 0.726 3.693 ( -0.286 -0.035 0.283) 0.404 5.051 ( 0.874 0.169 2.358) 2.520 5.060 ( 0.790 -0.179 2.088) 2.240 5.374 ( 0.846 0.149 -6.505) 6.561 5.381 ( 0.735 -0.140 -6.310) 6.354 5.917 ( -0.097 0.057 -1.944) 1.947 5.922 ( -0.132 -0.113 -2.077) 2.084 6.006 ( -1.301 0.060 -0.304) 1.337 6.009 ( -1.307 -0.054 -0.036) 1.309 6.026 ( 0.562 0.119 -0.298) 0.648 6.031 ( 0.523 -0.071 -0.300) 0.607 7.790 ( -0.872 0.180 -0.341) 0.953 7.799 ( -0.970 -0.180 -0.204) 1.007 ======================= Grid point 114 (43/60) ======================= q-point: ( 0.29 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 2.270 7.231 1.260) 7.682 0.758 ( -1.558 3.057 -1.093) 3.601 0.967 ( 1.768 0.115 9.850) 10.008 1.045 ( 8.257 2.452 6.055) 10.529 1.100 ( 1.577 -1.851 3.283) 4.086 1.156 ( 3.979 0.482 2.743) 4.857 1.242 ( 1.195 -1.679 0.496) 2.119 1.283 ( 0.544 -4.338 1.536) 4.634 1.345 ( 3.961 0.937 -2.563) 4.810 1.396 ( 2.711 -0.452 0.371) 2.773 1.566 ( -1.397 -1.449 -5.487) 5.845 1.614 ( 0.298 1.344 -1.126) 1.778 1.663 ( -4.189 -0.417 -2.797) 5.054 1.714 ( -0.573 -3.655 -4.407) 5.754 1.721 ( -1.748 -0.667 -4.407) 4.787 1.743 ( -2.585 -3.233 -1.121) 4.288 1.903 ( 2.871 4.039 2.494) 5.547 1.932 ( -0.346 3.929 6.301) 7.434 2.034 ( 1.248 1.621 -0.891) 2.231 2.071 ( -0.562 2.792 3.940) 4.861 2.105 ( -2.457 -1.848 10.156) 10.611 2.204 ( -1.720 -1.803 6.996) 7.427 2.223 ( 2.927 0.355 1.873) 3.493 2.256 ( 1.959 -0.507 2.057) 2.885 2.405 ( -1.076 0.058 -1.948) 2.226 2.468 ( -1.614 -3.059 -1.521) 3.778 2.555 ( 2.726 0.167 -0.927) 2.884 2.572 ( 1.520 -0.008 -2.003) 2.515 2.691 ( -1.621 1.889 -1.706) 3.018 2.748 ( -0.909 -0.543 0.949) 1.422 3.303 ( 0.410 1.203 -7.322) 7.432 3.364 ( -1.477 -1.191 -7.115) 7.364 3.556 ( 1.819 -0.057 0.296) 1.844 3.565 ( 1.657 -0.417 0.185) 1.719 3.677 ( -0.094 0.456 0.558) 0.726 3.686 ( -0.334 0.124 0.381) 0.521 5.074 ( 1.150 0.108 2.344) 2.613 5.081 ( 0.991 -0.138 2.128) 2.351 5.395 ( 1.080 0.096 -5.724) 5.825 5.400 ( 0.933 -0.082 -5.614) 5.691 5.917 ( 0.072 0.048 -1.860) 1.862 5.920 ( -0.001 -0.079 -1.922) 1.923 5.973 ( -1.659 0.041 -0.280) 1.683 5.975 ( -1.704 -0.042 -0.093) 1.707 6.039 ( 0.562 0.081 -0.547) 0.789 6.042 ( 0.480 -0.049 -0.558) 0.738 7.768 ( -1.058 0.123 -0.317) 1.111 7.775 ( -1.230 -0.123 -0.223) 1.256 ======================= Grid point 115 (44/60) ======================= q-point: ( 0.43 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 2.930 6.156 0.930) 6.881 0.714 ( -2.613 4.843 0.006) 5.503 1.002 ( 2.041 -0.683 7.516) 7.818 1.053 ( -2.727 -0.902 4.705) 5.512 1.203 ( 5.107 0.471 3.056) 5.970 1.248 ( 1.395 -1.176 2.594) 3.171 1.262 ( 0.773 -2.490 1.144) 2.847 1.283 ( 0.054 -2.776 2.080) 3.469 1.418 ( 3.017 0.350 -0.778) 3.135 1.462 ( 2.003 -0.563 0.714) 2.200 1.504 ( -2.314 1.815 -2.692) 3.987 1.559 ( -4.508 1.153 -0.344) 4.666 1.648 ( 1.592 -2.002 -4.965) 5.585 1.678 ( -1.523 -2.346 -5.190) 5.896 1.717 ( 0.542 -1.822 -5.364) 5.691 1.726 ( -0.274 -2.110 -5.215) 5.632 1.940 ( 1.339 4.252 6.895) 8.210 1.965 ( 1.032 4.563 2.738) 5.421 2.038 ( 0.507 1.282 9.963) 10.058 2.064 ( 0.731 0.806 0.759) 1.327 2.091 ( 0.080 0.032 0.324) 0.335 2.131 ( -4.179 -0.706 6.112) 7.437 2.278 ( 1.781 -0.025 2.335) 2.937 2.289 ( 0.724 -0.361 2.016) 2.173 2.399 ( 0.499 -2.387 -1.530) 2.879 2.427 ( -1.987 -3.694 -1.340) 4.403 2.594 ( 1.992 1.400 -0.834) 2.573 2.629 ( 1.248 0.050 0.939) 1.562 2.655 ( -0.126 1.725 -2.293) 2.872 2.709 ( -2.660 -0.497 0.262) 2.719 3.314 ( 0.718 0.421 -5.958) 6.016 3.334 ( -1.237 -0.377 -5.988) 6.126 3.588 ( 0.941 -0.387 -0.143) 1.027 3.591 ( 0.625 -0.538 -0.165) 0.841 3.678 ( 0.109 0.524 0.524) 0.749 3.681 ( -0.181 0.402 0.468) 0.643 5.094 ( 0.598 0.023 2.291) 2.368 5.096 ( 0.384 -0.067 2.206) 2.240 5.413 ( 0.523 0.038 -5.095) 5.122 5.415 ( 0.381 -0.020 -5.062) 5.077 5.920 ( 0.141 0.023 -1.836) 1.842 5.921 ( 0.030 -0.025 -1.850) 1.850 5.945 ( -0.739 0.006 -0.236) 0.776 5.946 ( -0.810 -0.026 -0.170) 0.828 6.047 ( 0.231 0.035 -0.692) 0.730 6.049 ( 0.120 -0.012 -0.700) 0.710 7.752 ( -0.403 0.043 -0.280) 0.492 7.754 ( -0.611 -0.044 -0.247) 0.660 ======================= Grid point 119 (45/60) ======================= q-point: ( 0.00 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 0.000 -6.849 0.984) 6.920 0.713 ( 0.000 6.850 0.984) 6.920 0.783 ( 0.000 -3.583 8.192) 8.941 0.783 ( 0.000 3.583 8.192) 8.941 1.136 ( 0.000 -9.701 8.174) 12.685 1.136 ( 0.000 9.701 8.174) 12.685 1.180 ( 0.000 -1.673 -2.418) 2.941 1.180 ( 0.000 1.673 -2.418) 2.941 1.260 ( 0.000 -2.025 -1.095) 2.302 1.260 ( 0.000 2.025 -1.095) 2.302 1.600 ( 0.000 -3.203 -6.474) 7.223 1.600 ( 0.000 3.203 -6.474) 7.223 1.721 ( 0.000 -6.119 -1.457) 6.290 1.721 ( 0.000 6.119 -1.457) 6.290 1.826 ( 0.000 -1.059 -1.367) 1.729 1.826 ( 0.000 1.059 -1.367) 1.729 1.904 ( 0.000 -3.311 3.521) 4.833 1.904 ( 0.000 3.311 3.521) 4.833 2.069 ( 0.000 -0.907 4.102) 4.201 2.069 ( 0.000 0.907 4.102) 4.201 2.158 ( 0.000 -2.651 0.234) 2.661 2.158 ( 0.000 2.651 0.234) 2.661 2.190 ( 0.000 -1.202 11.081) 11.146 2.190 ( 0.000 1.202 11.081) 11.146 2.488 ( 0.000 -0.426 -2.282) 2.322 2.488 ( 0.000 0.426 -2.282) 2.322 2.503 ( 0.000 -2.905 -1.492) 3.266 2.503 ( 0.000 2.905 -1.492) 3.266 2.732 ( 0.000 -0.606 -1.124) 1.277 2.732 ( 0.000 0.606 -1.124) 1.277 3.348 ( 0.000 -3.081 -9.918) 10.386 3.348 ( 0.000 3.081 -9.918) 10.386 3.513 ( 0.000 -0.279 1.414) 1.441 3.513 ( 0.000 0.279 1.414) 1.441 3.692 ( 0.000 -0.401 0.384) 0.555 3.692 ( 0.000 0.401 0.384) 0.555 5.047 ( 0.000 -0.270 2.217) 2.234 5.047 ( 0.000 0.270 2.217) 2.234 5.368 ( 0.000 -0.240 -6.733) 6.737 5.368 ( 0.000 0.240 -6.733) 6.737 5.921 ( 0.000 -0.129 -2.111) 2.114 5.921 ( 0.000 0.129 -2.111) 2.114 6.021 ( 0.000 -0.149 -0.134) 0.200 6.021 ( 0.000 0.149 -0.134) 0.200 6.023 ( 0.000 -0.081 -0.169) 0.187 6.023 ( 0.000 0.081 -0.169) 0.187 7.805 ( 0.000 -0.284 -0.271) 0.393 7.805 ( 0.000 0.284 -0.271) 0.393 ======================= Grid point 121 (46/60) ======================= q-point: ( 0.14 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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| 0.718 ( 0.563 -6.511 1.279) 6.659 0.718 ( 0.563 6.511 1.279) 6.659 0.885 ( 8.231 -3.363 6.721) 11.146 0.885 ( 8.231 3.363 6.721) 11.146 1.113 ( -1.348 -7.791 6.795) 10.425 1.113 ( -1.348 7.791 6.795) 10.425 1.207 ( 1.153 -1.302 0.196) 1.750 1.207 ( 1.153 1.302 0.196) 1.750 1.288 ( 3.095 -2.462 -2.036) 4.448 1.288 ( 3.095 2.462 -2.036) 4.448 1.597 ( -0.398 -3.325 -6.798) 7.578 1.597 ( -0.398 3.325 -6.798) 7.578 1.699 ( -1.356 -4.597 -1.172) 4.935 1.699 ( -1.356 4.597 -1.172) 4.935 1.788 ( -3.481 -1.342 -1.481) 4.014 1.788 ( -3.481 1.342 -1.481) 4.014 1.926 ( 1.762 -2.882 2.863) 4.428 1.926 ( 1.762 2.882 2.863) 4.428 2.068 ( -0.295 -1.909 5.334) 5.673 2.068 ( -0.295 1.909 5.334) 5.673 2.159 ( 0.217 -1.556 4.286) 4.565 2.159 ( 0.217 1.556 4.287) 4.566 2.202 ( 0.972 -1.861 5.646) 6.023 2.202 ( 0.972 1.861 5.646) 6.024 2.461 ( -1.711 -1.330 -1.709) 2.760 2.461 ( -1.711 1.330 -1.709) 2.760 2.525 ( 1.389 -1.809 -2.395) 3.307 2.525 ( 1.389 1.809 -2.395) 3.307 2.735 ( 0.154 -0.962 -0.467) 1.080 2.735 ( 0.154 0.962 -0.467) 1.080 3.344 ( -0.392 -2.670 -9.062) 9.455 3.344 ( -0.392 2.670 -9.062) 9.455 3.526 ( 1.207 -0.281 0.981) 1.580 3.526 ( 1.207 0.281 0.981) 1.580 3.689 ( -0.198 -0.361 0.425) 0.592 3.689 ( -0.198 0.361 0.425) 0.592 5.056 ( 0.827 -0.246 2.223) 2.384 5.056 ( 0.827 0.246 2.223) 2.384 5.377 ( 0.792 -0.205 -6.404) 6.456 5.377 ( 0.792 0.205 -6.404) 6.456 5.919 ( -0.108 -0.119 -2.017) 2.023 5.919 ( -0.108 0.119 -2.017) 2.023 6.007 ( -1.307 -0.068 -0.162) 1.318 6.007 ( -1.307 0.068 -0.162) 1.318 6.029 ( 0.539 -0.124 -0.304) 0.632 6.029 ( 0.539 0.124 -0.304) 0.632 7.795 ( -0.921 -0.254 -0.272) 0.993 7.795 ( -0.921 0.254 -0.272) 0.993 ======================= Grid point 123 (47/60) ======================= q-point: ( 0.29 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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| 0.737 ( 1.161 -5.328 0.849) 5.519 0.737 ( 1.161 5.328 0.850) 5.519 1.025 ( 1.498 -4.358 6.851) 8.257 1.025 ( 1.498 4.358 6.852) 8.257 1.128 ( 5.101 -4.189 5.658) 8.693 1.128 ( 5.101 4.189 5.658) 8.693 1.218 ( 0.261 -0.582 0.405) 0.756 1.218 ( 0.261 0.582 0.405) 0.756 1.374 ( 4.130 -1.637 -1.609) 4.725 1.374 ( 4.130 1.638 -1.609) 4.725 1.581 ( -0.864 -3.058 -6.417) 7.161 1.581 ( -0.864 3.058 -6.417) 7.161 1.679 ( -2.056 -2.300 -0.521) 3.129 1.679 ( -2.057 2.301 -0.521) 3.129 1.705 ( -2.251 -0.684 -4.272) 4.877 1.705 ( -2.250 0.684 -4.272) 4.877 1.972 ( 2.547 -1.613 3.571) 4.673 1.972 ( 2.547 1.613 3.571) 4.673 2.054 ( -0.912 -2.385 6.349) 6.843 2.054 ( -0.912 2.385 6.349) 6.843 2.149 ( -1.351 -3.616 5.744) 6.920 2.149 ( -1.351 3.616 5.744) 6.921 2.240 ( 2.328 -1.075 1.472) 2.957 2.240 ( 2.328 1.075 1.472) 2.957 2.419 ( -2.303 -1.553 -2.490) 3.730 2.419 ( -2.303 1.554 -2.490) 3.730 2.564 ( 2.331 -0.601 -1.179) 2.680 2.564 ( 2.331 0.601 -1.179) 2.680 2.727 ( -1.089 -1.495 -0.020) 1.850 2.727 ( -1.089 1.495 -0.021) 1.850 3.333 ( -0.522 -1.702 -7.287) 7.501 3.333 ( -0.522 1.702 -7.287) 7.501 3.558 ( 1.611 -0.236 0.222) 1.644 3.558 ( 1.611 0.236 0.222) 1.644 3.685 ( -0.130 -0.248 0.508) 0.580 3.685 ( -0.130 0.248 0.508) 0.580 5.077 ( 1.064 -0.175 2.239) 2.485 5.077 ( 1.064 0.175 2.239) 2.485 5.398 ( 1.008 -0.126 -5.668) 5.759 5.398 ( 1.008 0.126 -5.668) 5.759 5.918 ( 0.044 -0.088 -1.895) 1.897 5.918 ( 0.044 0.088 -1.895) 1.897 5.974 ( -1.685 -0.054 -0.182) 1.696 5.974 ( -1.685 0.054 -0.182) 1.696 6.041 ( 0.517 -0.090 -0.556) 0.764 6.041 ( 0.517 0.090 -0.556) 0.764 7.771 ( -1.144 -0.174 -0.269) 1.188 7.771 ( -1.144 0.174 -0.269) 1.188 ======================= Grid point 125 (48/60) ======================= q-point: ( 0.43 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 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| 0.759 ( 0.741 -2.333 -0.216) 2.457 0.759 ( 0.741 2.334 -0.216) 2.458 1.010 ( -0.936 -2.420 8.820) 9.194 1.010 ( -0.937 2.420 8.820) 9.194 1.213 ( 0.533 -1.137 0.375) 1.310 1.213 ( 0.533 1.137 0.375) 1.311 1.248 ( 2.911 -0.948 3.658) 4.770 1.248 ( 2.911 0.949 3.658) 4.770 1.436 ( 1.537 -1.369 -0.702) 2.175 1.436 ( 1.537 1.369 -0.702) 2.175 1.568 ( -0.630 -3.581 -2.446) 4.383 1.568 ( -0.630 3.582 -2.446) 4.383 1.611 ( -1.965 -2.663 -5.156) 6.126 1.611 ( -1.965 2.663 -5.156) 6.126 1.709 ( 0.604 -0.379 -5.271) 5.319 1.709 ( 0.604 0.380 -5.271) 5.319 2.019 ( 0.720 -2.896 10.681) 11.090 2.019 ( 0.720 2.896 10.681) 11.090 2.051 ( 1.907 -2.992 1.325) 3.788 2.051 ( 1.906 2.993 1.325) 3.788 2.107 ( -2.516 -1.422 2.824) 4.041 2.107 ( -2.516 1.422 2.824) 4.041 2.282 ( 1.363 -0.405 1.833) 2.320 2.282 ( 1.363 0.405 1.833) 2.320 2.374 ( -1.542 -0.792 -3.026) 3.487 2.374 ( -1.542 0.792 -3.026) 3.487 2.619 ( 2.587 -0.937 0.717) 2.844 2.619 ( 2.587 0.938 0.717) 2.844 2.690 ( -2.171 -1.398 -0.864) 2.723 2.690 ( -2.171 1.398 -0.864) 2.723 3.324 ( -0.252 -0.572 -6.013) 6.045 3.324 ( -0.252 0.572 -6.013) 6.045 3.584 ( 0.691 -0.090 -0.201) 0.725 3.584 ( 0.691 0.090 -0.201) 0.725 3.685 ( 0.037 -0.083 0.550) 0.558 3.685 ( 0.037 0.083 0.550) 0.558 5.095 ( 0.488 -0.064 2.255) 2.309 5.095 ( 0.488 0.064 2.255) 2.309 5.414 ( 0.453 -0.041 -5.081) 5.102 5.414 ( 0.453 0.041 -5.081) 5.102 5.920 ( 0.094 -0.034 -1.843) 1.846 5.920 ( 0.094 0.034 -1.843) 1.846 5.946 ( -0.781 -0.021 -0.201) 0.807 5.946 ( -0.781 0.021 -0.201) 0.807 6.048 ( 0.174 -0.033 -0.699) 0.721 6.048 ( 0.174 0.033 -0.699) 0.721 7.753 ( -0.507 -0.061 -0.263) 0.574 7.753 ( -0.507 0.061 -0.263) 0.574 ======================= Grid point 140 (49/60) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 0.000 0.000 0.000) 0.000 0.743 ( 0.000 0.000 0.000) 0.000 0.861 ( 0.000 0.000 -0.000) 0.000 0.909 ( 0.000 0.000 0.000) 0.000 1.016 ( 0.000 0.000 0.000) 0.000 1.138 ( 0.000 0.000 -0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.245 ( 0.000 0.000 0.000) 0.000 1.289 ( 0.000 0.000 0.000) 0.000 1.420 ( 0.000 0.000 0.000) 0.000 1.449 ( 0.000 0.000 0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.819 ( 0.000 0.000 -0.000) 0.000 1.885 ( 0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 -0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 -0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 -0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.676 ( 0.000 0.000 -0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 3.160 ( 0.000 0.000 0.000) 0.000 3.313 ( 0.000 0.000 -0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.685 ( 0.000 0.000 0.000) 0.000 3.699 ( 0.000 0.000 0.000) 0.000 5.066 ( 0.000 0.000 0.000) 0.000 5.075 ( 0.000 0.000 0.000) 0.000 5.288 ( 0.000 0.000 0.000) 0.000 5.304 ( 0.000 0.000 0.000) 0.000 5.897 ( 0.000 0.000 0.000) 0.000 5.900 ( 0.000 0.000 -0.000) 0.000 6.016 ( 0.000 0.000 0.000) 0.000 6.016 ( 0.000 0.000 0.000) 0.000 6.024 ( 0.000 0.000 0.000) 0.000 6.025 ( 0.000 0.000 0.000) 0.000 7.794 ( 0.000 0.000 0.000) 0.000 7.811 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 142 (50/60) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 1.769 0.000 0.000) 1.769 0.735 ( -0.762 0.000 0.000) 0.762 0.960 ( 8.361 0.000 -0.000) 8.361 0.989 ( 6.556 0.000 0.000) 6.556 1.089 ( 6.698 0.000 0.000) 6.698 1.121 ( -1.339 0.000 -0.000) 1.339 1.172 ( -2.446 0.000 0.000) 2.446 1.261 ( 1.222 0.000 0.000) 1.222 1.326 ( 2.483 0.000 0.000) 2.483 1.402 ( -1.344 0.000 0.000) 1.344 1.475 ( 2.209 0.000 0.000) 2.209 1.670 ( -2.739 0.000 0.000) 2.739 1.674 ( -0.333 0.000 -0.000) 0.333 1.752 ( -1.859 0.000 0.000) 1.859 1.752 ( -3.606 0.000 0.000) 3.606 1.815 ( 1.583 0.000 0.000) 1.583 1.906 ( 1.781 0.000 -0.000) 1.781 1.927 ( 2.225 0.000 0.000) 2.225 1.929 ( -7.288 0.000 0.000) 7.288 2.100 ( -4.113 0.000 0.000) 4.113 2.172 ( 2.883 0.000 0.000) 2.883 2.211 ( 4.603 0.000 0.000) 4.603 2.309 ( 3.962 0.000 -0.000) 3.962 2.395 ( -4.469 0.000 0.000) 4.469 2.413 ( -4.341 0.000 0.000) 4.341 2.455 ( 2.955 0.000 -0.000) 2.955 2.537 ( 0.789 0.000 -0.000) 0.789 2.556 ( -0.848 0.000 0.000) 0.848 2.663 ( -1.181 0.000 -0.000) 1.181 2.723 ( 2.314 0.000 0.000) 2.314 3.183 ( 1.863 0.000 0.000) 1.863 3.303 ( -0.782 0.000 -0.000) 0.782 3.532 ( 1.081 0.000 0.000) 1.081 3.545 ( 0.920 0.000 0.000) 0.920 3.683 ( -0.190 0.000 0.000) 0.190 3.695 ( -0.305 0.000 0.000) 0.305 5.076 ( 0.901 0.000 0.000) 0.901 5.084 ( 0.782 0.000 0.000) 0.782 5.302 ( 1.216 0.000 0.000) 1.216 5.315 ( 1.011 0.000 0.000) 1.011 5.896 ( -0.062 0.000 0.000) 0.062 5.899 ( -0.050 0.000 -0.000) 0.050 6.001 ( -1.275 0.000 0.000) 1.275 6.010 ( -1.349 0.000 0.000) 1.349 6.021 ( 0.460 0.000 0.000) 0.460 6.028 ( 0.383 0.000 0.000) 0.383 7.784 ( -0.840 0.000 0.000) 0.840 7.799 ( -1.003 0.000 0.000) 1.003 ======================= Grid point 144 (51/60) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 3.014 0.000 0.000) 3.014 0.710 ( -1.688 0.000 0.000) 1.688 1.093 ( -1.162 0.000 -0.001) 1.162 1.122 ( -2.151 0.000 0.001) 2.151 1.140 ( 7.222 0.000 -0.001) 7.222 1.158 ( 9.310 0.000 0.001) 9.310 1.262 ( 8.361 0.000 -0.000) 8.361 1.287 ( 1.072 0.000 0.000) 1.072 1.346 ( -1.067 0.000 0.000) 1.067 1.409 ( 2.748 0.000 0.000) 2.748 1.517 ( 0.438 0.000 0.000) 0.438 1.602 ( -2.595 0.000 0.000) 2.595 1.665 ( -0.348 0.000 -0.000) 0.348 1.677 ( -3.206 0.000 -0.000) 3.206 1.691 ( -4.087 0.000 0.000) 4.087 1.785 ( -5.738 0.000 0.000) 5.738 1.865 ( 2.852 0.000 0.000) 2.852 1.942 ( 1.180 0.000 -0.000) 1.180 1.972 ( 2.139 0.000 0.000) 2.139 2.045 ( -0.925 0.000 0.000) 0.925 2.245 ( 3.643 0.000 0.000) 3.643 2.288 ( 2.644 0.000 0.000) 2.644 2.292 ( -4.954 0.000 -0.041) 4.955 2.292 ( -4.771 0.000 0.041) 4.771 2.397 ( 2.559 0.000 0.000) 2.559 2.509 ( 0.489 0.000 0.000) 0.489 2.539 ( -0.520 0.000 0.000) 0.520 2.562 ( 2.955 0.000 -0.000) 2.955 2.628 ( -2.057 0.000 0.000) 2.057 2.749 ( -0.113 0.000 0.000) 0.113 3.223 ( 1.719 0.000 0.000) 1.719 3.285 ( -0.888 0.000 -0.000) 0.888 3.563 ( 1.668 0.000 -0.000) 1.668 3.572 ( 1.460 0.000 0.000) 1.460 3.678 ( -0.194 0.000 0.000) 0.194 3.687 ( -0.425 0.000 0.000) 0.425 5.099 ( 1.165 0.000 0.000) 1.165 5.104 ( 0.999 0.000 0.000) 0.999 5.333 ( 1.543 0.000 0.000) 1.543 5.341 ( 1.275 0.000 0.000) 1.275 5.896 ( 0.085 0.000 0.000) 0.085 5.899 ( 0.040 0.000 0.000) 0.040 5.969 ( -1.613 0.000 0.000) 1.613 5.975 ( -1.760 0.000 0.000) 1.760 6.032 ( 0.477 0.000 0.000) 0.477 6.037 ( 0.353 0.000 0.000) 0.353 7.763 ( -0.998 0.000 0.000) 0.998 7.774 ( -1.284 0.000 0.000) 1.284 ======================= Grid point 146 (52/60) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 3.371 0.000 0.000) 3.371 0.663 ( -2.743 0.000 0.000) 2.743 1.077 ( -0.213 0.000 -0.001) 0.213 1.087 ( -1.118 0.000 0.001) 1.118 1.279 ( 5.510 0.000 -0.000) 5.510 1.305 ( 0.738 0.000 0.000) 0.738 1.309 ( 3.904 0.000 0.000) 3.904 1.322 ( -0.946 0.000 0.000) 0.946 1.390 ( 3.284 0.000 -0.000) 3.284 1.455 ( -4.336 0.000 0.000) 4.336 1.484 ( 4.201 0.000 0.000) 4.201 1.585 ( -5.328 0.000 0.000) 5.328 1.602 ( 1.090 0.000 0.000) 1.090 1.626 ( -1.540 0.000 -0.000) 1.540 1.667 ( 0.719 0.000 -0.000) 0.719 1.701 ( -2.592 0.000 0.000) 2.592 1.925 ( 2.516 0.000 0.000) 2.516 1.953 ( -0.127 0.000 0.000) 0.127 2.017 ( 1.910 0.000 0.000) 1.910 2.041 ( -0.270 0.000 -0.000) 0.270 2.205 ( -2.672 0.000 -1.844) 3.246 2.206 ( -2.672 0.000 1.844) 3.246 2.308 ( 1.970 0.000 -0.000) 1.970 2.322 ( 0.536 0.000 0.000) 0.536 2.446 ( 2.101 0.000 0.000) 2.101 2.488 ( -1.753 0.000 0.000) 1.753 2.544 ( 1.059 0.000 0.000) 1.059 2.581 ( -2.248 0.000 0.000) 2.248 2.644 ( 4.005 0.000 -0.000) 4.005 2.717 ( -2.724 0.000 0.000) 2.724 3.251 ( 0.942 0.000 0.000) 0.942 3.268 ( -0.755 0.000 -0.000) 0.755 3.593 ( 0.972 0.000 0.000) 0.972 3.597 ( 0.636 0.000 0.000) 0.636 3.676 ( 0.016 0.000 0.000) 0.016 3.679 ( -0.293 0.000 0.000) 0.293 5.119 ( 0.576 0.000 0.000) 0.576 5.120 ( 0.417 0.000 0.000) 0.417 5.359 ( 0.757 0.000 0.000) 0.757 5.361 ( 0.505 0.000 0.000) 0.505 5.899 ( 0.145 0.000 0.000) 0.145 5.900 ( 0.022 0.000 0.000) 0.022 5.943 ( -0.671 0.000 0.000) 0.671 5.945 ( -0.872 0.000 0.000) 0.872 6.040 ( 0.215 0.000 0.000) 0.215 6.041 ( 0.062 0.000 0.000) 0.062 7.748 ( -0.331 0.000 0.000) 0.331 7.752 ( -0.678 0.000 0.000) 0.678 ======================= Grid point 154 (53/60) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 0.000 8.635 0.000) 8.635 0.767 ( 0.000 1.024 0.000) 1.024 0.869 ( 0.000 0.765 -0.000) 0.765 0.904 ( 0.000 -0.522 0.000) 0.522 1.047 ( 0.000 3.060 0.000) 3.060 1.181 ( 0.000 4.073 -0.001) 4.073 1.197 ( 0.000 -1.446 0.000) 1.446 1.246 ( 0.000 0.048 0.000) 0.048 1.280 ( 0.000 -0.229 0.001) 0.229 1.307 ( 0.000 -5.168 0.000) 5.168 1.557 ( 0.000 -6.891 0.000) 6.891 1.574 ( 0.000 6.832 0.000) 6.832 1.618 ( 0.000 -8.901 0.000) 8.901 1.775 ( 0.000 2.989 0.000) 2.989 1.800 ( 0.000 0.725 0.000) 0.725 1.826 ( 0.000 -5.180 0.000) 5.180 1.910 ( 0.000 3.556 -0.016) 3.556 1.910 ( 0.000 1.907 0.016) 1.907 2.097 ( 0.000 3.420 0.000) 3.420 2.108 ( 0.000 -1.496 0.001) 1.496 2.109 ( 0.000 -0.947 -0.001) 0.947 2.207 ( 0.000 -1.532 0.000) 1.532 2.247 ( 0.000 4.292 0.000) 4.292 2.433 ( 0.000 -0.015 -0.000) 0.015 2.458 ( 0.000 0.203 0.000) 0.203 2.459 ( 0.000 -3.388 -0.000) 3.388 2.469 ( 0.000 -0.229 0.000) 0.229 2.539 ( 0.000 -2.359 0.000) 2.359 2.704 ( 0.000 1.349 -0.001) 1.349 2.707 ( 0.000 1.831 0.001) 1.831 3.178 ( 0.000 1.802 0.000) 1.802 3.287 ( 0.000 -2.382 -0.000) 2.382 3.523 ( 0.000 0.213 0.000) 0.213 3.533 ( 0.000 -0.209 0.000) 0.209 3.689 ( 0.000 0.358 0.000) 0.358 3.699 ( 0.000 -0.014 0.000) 0.014 5.067 ( 0.000 0.131 0.000) 0.131 5.074 ( 0.000 -0.134 0.000) 0.134 5.290 ( 0.000 0.225 0.000) 0.225 5.302 ( 0.000 -0.210 0.000) 0.210 5.897 ( 0.000 0.005 0.000) 0.005 5.899 ( 0.000 -0.086 -0.000) 0.086 6.017 ( 0.000 0.107 0.000) 0.107 6.017 ( 0.000 0.159 0.000) 0.159 6.023 ( 0.000 -0.104 0.000) 0.104 6.024 ( 0.000 -0.093 0.000) 0.093 7.796 ( 0.000 0.237 0.000) 0.237 7.808 ( 0.000 -0.235 0.000) 0.235 ======================= Grid point 156 (54/60) ======================= q-point: ( 0.14 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 1.340 8.279 0.000) 8.387 0.762 ( -0.426 1.402 0.000) 1.465 0.966 ( 8.198 0.624 -0.000) 8.222 0.989 ( 6.899 -0.133 0.000) 6.900 1.103 ( 4.675 1.629 0.000) 4.950 1.168 ( -0.587 4.071 -0.003) 4.113 1.172 ( -1.750 -0.155 0.002) 1.757 1.262 ( 1.270 0.209 0.000) 1.287 1.302 ( 0.958 -2.382 0.000) 2.568 1.331 ( 2.382 -3.313 0.000) 4.081 1.519 ( -1.950 -2.210 0.000) 2.947 1.596 ( 0.947 1.273 -0.000) 1.586 1.613 ( -0.523 -8.641 0.000) 8.657 1.738 ( -3.319 2.336 0.000) 4.059 1.749 ( -3.577 -1.140 0.000) 3.755 1.815 ( -2.010 -3.375 0.000) 3.929 1.912 ( -0.032 2.949 -0.000) 2.950 1.932 ( 1.928 1.877 0.000) 2.691 2.034 ( -1.537 5.082 0.000) 5.309 2.106 ( -1.272 0.348 0.000) 1.318 2.184 ( 1.240 0.802 0.000) 1.477 2.195 ( 4.159 -1.389 0.000) 4.385 2.304 ( 2.835 0.132 -0.000) 2.838 2.390 ( -4.156 -0.727 0.000) 4.219 2.412 ( -4.462 0.017 0.000) 4.462 2.469 ( 1.477 0.331 0.000) 1.514 2.473 ( 1.097 -3.454 -0.000) 3.624 2.539 ( 0.109 -1.525 0.000) 1.529 2.706 ( -0.332 2.562 -0.000) 2.584 2.733 ( 1.797 0.718 0.000) 1.935 3.196 ( 1.501 1.353 0.000) 2.021 3.282 ( -0.388 -1.961 -0.000) 1.999 3.533 ( 0.968 0.118 0.000) 0.975 3.543 ( 0.871 -0.242 0.000) 0.903 3.687 ( -0.163 0.374 0.000) 0.408 3.696 ( -0.245 0.034 0.000) 0.248 5.077 ( 0.879 0.109 0.000) 0.886 5.083 ( 0.796 -0.119 0.000) 0.805 5.304 ( 1.186 0.192 0.000) 1.202 5.313 ( 1.041 -0.178 0.000) 1.056 5.896 ( -0.053 0.015 0.000) 0.055 5.898 ( -0.044 -0.082 -0.000) 0.093 6.003 ( -1.292 0.127 0.000) 1.298 6.008 ( -1.325 -0.108 0.000) 1.329 6.023 ( 0.430 0.115 0.000) 0.445 6.027 ( 0.395 -0.077 0.000) 0.402 7.786 ( -0.864 0.213 0.000) 0.890 7.797 ( -0.979 -0.211 0.000) 1.002 ======================= Grid point 158 (55/60) ======================= q-point: ( 0.29 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 2.273 7.273 0.000) 7.620 0.747 ( -1.058 2.485 0.000) 2.701 1.110 ( 0.976 1.212 -0.001) 1.556 1.122 ( 0.419 0.031 0.001) 0.420 1.157 ( 4.267 1.884 -0.001) 4.664 1.176 ( 7.099 1.523 0.001) 7.261 1.248 ( 5.202 -1.276 -0.000) 5.357 1.304 ( 3.783 1.809 0.003) 4.193 1.304 ( -0.636 -3.616 -0.003) 3.672 1.390 ( 2.926 -0.990 0.000) 3.089 1.492 ( -0.778 -3.392 0.000) 3.480 1.589 ( -1.946 -7.389 -0.000) 7.641 1.613 ( 0.645 1.386 0.000) 1.529 1.654 ( -3.815 0.254 0.000) 3.823 1.676 ( -3.142 -0.770 -0.000) 3.235 1.736 ( -4.505 -3.161 0.000) 5.503 1.932 ( 2.091 4.284 0.000) 4.767 1.980 ( 2.286 2.427 -0.000) 3.334 2.030 ( 0.629 4.338 0.000) 4.383 2.073 ( -1.155 2.357 0.000) 2.624 2.244 ( 3.212 -0.152 -0.000) 3.215 2.270 ( 2.682 -1.581 0.000) 3.114 2.293 ( -4.549 0.055 -0.001) 4.549 2.301 ( -4.463 0.957 0.001) 4.565 2.353 ( 0.723 -3.344 0.000) 3.421 2.447 ( -1.710 -5.098 0.000) 5.377 2.549 ( 4.073 0.138 0.000) 4.075 2.551 ( 1.173 0.648 -0.000) 1.340 2.686 ( -1.544 3.334 -0.000) 3.674 2.749 ( -0.489 -0.126 0.000) 0.505 3.230 ( 1.440 0.635 0.000) 1.574 3.273 ( -0.420 -1.052 -0.000) 1.133 3.560 ( 1.476 -0.132 -0.000) 1.482 3.567 ( 1.327 -0.377 0.000) 1.380 3.684 ( -0.107 0.446 0.000) 0.458 3.690 ( -0.280 0.204 0.000) 0.347 5.100 ( 1.138 0.059 0.000) 1.139 5.103 ( 1.020 -0.082 0.000) 1.023 5.334 ( 1.502 0.119 0.000) 1.507 5.340 ( 1.313 -0.106 0.000) 1.317 5.896 ( 0.088 0.027 0.000) 0.092 5.898 ( 0.058 -0.064 0.000) 0.086 5.970 ( -1.641 0.087 0.000) 1.643 5.974 ( -1.742 -0.078 0.000) 1.744 6.033 ( 0.454 0.076 0.000) 0.461 6.036 ( 0.368 -0.052 0.000) 0.372 7.765 ( -1.041 0.145 0.000) 1.051 7.772 ( -1.243 -0.145 0.000) 1.251 ======================= Grid point 160 (56/60) ======================= q-point: ( 0.43 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 2.491 5.769 0.001) 6.284 0.716 ( -1.916 4.049 0.000) 4.479 1.101 ( -0.407 2.149 -0.003) 2.187 1.104 ( -0.701 1.586 0.002) 1.734 1.243 ( 2.585 -2.523 0.000) 3.612 1.278 ( -0.939 -3.188 0.000) 3.323 1.318 ( 2.724 0.534 -0.003) 2.776 1.319 ( 3.557 0.216 0.003) 3.564 1.402 ( 3.390 1.088 0.000) 3.560 1.447 ( 0.851 -1.151 0.000) 1.431 1.467 ( -0.145 -0.836 0.000) 0.849 1.530 ( -3.484 -4.297 0.000) 5.531 1.595 ( -0.421 -1.877 0.000) 1.923 1.618 ( -2.228 -2.128 -0.000) 3.081 1.640 ( 0.993 -0.280 0.000) 1.032 1.666 ( -1.849 -1.322 0.000) 2.273 1.988 ( 2.690 4.945 0.000) 5.629 2.014 ( 0.556 4.715 0.000) 4.747 2.049 ( 0.892 2.445 0.000) 2.603 2.061 ( -0.298 1.499 -0.000) 1.528 2.206 ( -2.734 0.130 -0.016) 2.737 2.207 ( -2.880 0.175 0.017) 2.885 2.309 ( 1.807 0.150 0.000) 1.813 2.314 ( 1.086 -0.860 0.000) 1.385 2.368 ( 0.992 -5.468 0.000) 5.557 2.405 ( -2.184 -5.619 0.000) 6.028 2.588 ( 2.191 2.486 0.000) 3.314 2.626 ( 1.166 1.337 -0.000) 1.774 2.652 ( 0.366 1.603 -0.000) 1.644 2.713 ( -2.795 -0.517 0.000) 2.843 3.252 ( 0.749 0.162 0.000) 0.766 3.264 ( -0.460 -0.302 -0.000) 0.550 3.586 ( 0.805 -0.453 -0.000) 0.924 3.589 ( 0.550 -0.550 0.000) 0.778 3.683 ( 0.080 0.555 0.000) 0.561 3.686 ( -0.147 0.466 0.000) 0.489 5.119 ( 0.552 0.008 0.000) 0.552 5.120 ( 0.439 -0.038 0.000) 0.441 5.359 ( 0.720 0.041 0.000) 0.721 5.361 ( 0.541 -0.032 0.000) 0.542 5.899 ( 0.135 0.019 0.000) 0.136 5.900 ( 0.049 -0.020 0.000) 0.053 5.943 ( -0.708 0.024 0.000) 0.709 5.944 ( -0.849 -0.037 0.000) 0.849 6.040 ( 0.191 0.030 0.000) 0.194 6.041 ( 0.083 -0.015 0.000) 0.085 7.749 ( -0.382 0.051 0.000) 0.385 7.751 ( -0.627 -0.052 0.000) 0.629 ======================= Grid point 168 (57/60) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 0.000 -5.822 0.000) 5.822 0.724 ( 0.000 5.823 -0.000) 5.823 0.888 ( 0.000 -0.990 -0.000) 0.990 0.888 ( 0.000 0.990 0.000) 0.990 1.129 ( 0.000 -4.683 0.000) 4.683 1.129 ( 0.000 4.683 0.000) 4.683 1.251 ( 0.000 -0.820 0.000) 0.820 1.251 ( 0.000 0.820 0.000) 0.820 1.270 ( 0.000 -2.882 -0.000) 2.882 1.270 ( 0.000 2.882 -0.000) 2.882 1.482 ( 0.000 -2.212 0.000) 2.212 1.482 ( 0.000 2.213 0.000) 2.213 1.708 ( 0.000 -6.408 0.000) 6.408 1.708 ( 0.000 6.408 0.000) 6.408 1.808 ( 0.000 -0.349 0.000) 0.349 1.808 ( 0.000 0.349 0.000) 0.349 1.939 ( 0.000 -0.448 0.000) 0.448 1.939 ( 0.000 0.448 -0.000) 0.448 2.095 ( 0.000 -0.183 0.000) 0.183 2.095 ( 0.000 0.183 0.000) 0.183 2.162 ( 0.000 -2.861 0.000) 2.861 2.162 ( 0.000 2.861 0.000) 2.861 2.344 ( 0.000 -5.268 0.000) 5.268 2.344 ( 0.000 5.268 -0.000) 5.268 2.463 ( 0.000 -0.303 0.000) 0.303 2.463 ( 0.000 0.303 0.000) 0.303 2.486 ( 0.000 -2.639 -0.000) 2.639 2.486 ( 0.000 2.639 0.000) 2.639 2.723 ( 0.000 -0.265 0.000) 0.265 2.723 ( 0.000 0.266 0.000) 0.266 3.229 ( 0.000 -3.035 -0.000) 3.035 3.229 ( 0.000 3.035 0.000) 3.035 3.528 ( 0.000 -0.298 0.000) 0.298 3.528 ( 0.000 0.298 0.000) 0.298 3.696 ( 0.000 -0.296 0.000) 0.296 3.696 ( 0.000 0.296 0.000) 0.296 5.070 ( 0.000 -0.187 0.000) 0.187 5.070 ( 0.000 0.187 0.000) 0.187 5.296 ( 0.000 -0.308 0.000) 0.308 5.296 ( 0.000 0.308 0.000) 0.308 5.897 ( 0.000 -0.061 0.000) 0.061 5.897 ( 0.000 0.061 0.000) 0.061 6.020 ( 0.000 -0.149 0.000) 0.149 6.020 ( 0.000 0.149 0.000) 0.149 6.021 ( 0.000 -0.175 0.000) 0.175 6.021 ( 0.000 0.175 0.000) 0.175 7.802 ( 0.000 -0.334 0.000) 0.334 7.802 ( 0.000 0.334 0.000) 0.334 ======================= Grid point 172 (58/60) ======================= q-point: ( 0.14 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 0.541 -5.298 0.001) 5.325 0.730 ( 0.541 5.298 -0.000) 5.325 0.980 ( 7.678 -0.670 -0.000) 7.707 0.981 ( 7.678 0.670 0.000) 7.707 1.149 ( 1.494 -2.364 0.000) 2.797 1.149 ( 1.494 2.364 0.000) 2.797 1.244 ( -0.642 -2.589 0.000) 2.667 1.244 ( -0.642 2.589 0.000) 2.667 1.291 ( 2.199 -2.695 0.000) 3.478 1.291 ( 2.199 2.695 -0.000) 3.478 1.476 ( -0.552 -2.835 0.000) 2.888 1.476 ( -0.552 2.835 0.000) 2.888 1.683 ( -1.758 -4.816 0.000) 5.126 1.683 ( -1.758 4.816 0.000) 5.127 1.772 ( -3.426 -1.297 0.000) 3.663 1.772 ( -3.426 1.297 0.000) 3.664 1.951 ( 1.299 -0.499 0.000) 1.391 1.951 ( 1.299 0.499 0.000) 1.391 2.105 ( 0.174 -1.227 0.000) 1.239 2.105 ( 0.174 1.227 0.000) 1.239 2.180 ( 2.190 -0.541 0.000) 2.256 2.180 ( 2.190 0.541 0.000) 2.256 2.344 ( -0.447 -3.479 -0.000) 3.507 2.344 ( -0.447 3.479 -0.000) 3.507 2.418 ( -3.663 -0.814 0.000) 3.752 2.418 ( -3.663 0.815 0.000) 3.752 2.504 ( 1.725 -1.855 -0.000) 2.534 2.504 ( 1.725 1.855 0.000) 2.534 2.738 ( 0.760 -0.522 0.000) 0.922 2.738 ( 0.760 0.523 0.000) 0.922 3.235 ( 0.559 -2.409 -0.000) 2.473 3.235 ( 0.559 2.409 0.000) 2.473 3.537 ( 0.845 -0.272 0.000) 0.887 3.537 ( 0.845 0.272 0.000) 0.887 3.694 ( -0.164 -0.272 0.000) 0.318 3.694 ( -0.164 0.273 0.000) 0.318 5.080 ( 0.834 -0.162 0.000) 0.849 5.080 ( 0.834 0.162 0.000) 0.849 5.309 ( 1.113 -0.261 0.000) 1.143 5.309 ( 1.113 0.261 0.000) 1.143 5.897 ( -0.041 -0.065 0.000) 0.077 5.897 ( -0.041 0.065 0.000) 0.077 6.006 ( -1.314 -0.151 0.000) 1.323 6.006 ( -1.314 0.151 0.000) 1.323 6.025 ( 0.412 -0.124 0.000) 0.430 6.025 ( 0.412 0.124 0.000) 0.430 7.792 ( -0.922 -0.300 0.000) 0.969 7.792 ( -0.922 0.300 0.000) 0.969 ======================= Grid point 176 (59/60) ======================= q-point: ( 0.29 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 0.728 -3.781 0.001) 3.851 0.744 ( 0.728 3.782 0.000) 3.851 1.123 ( 2.760 -0.090 0.000) 2.761 1.123 ( 2.759 0.090 0.000) 2.761 1.206 ( 5.371 -0.063 -0.000) 5.371 1.206 ( 5.370 0.062 0.000) 5.370 1.229 ( -0.363 -2.237 -0.000) 2.266 1.229 ( -0.364 2.238 0.000) 2.267 1.362 ( 4.080 -3.346 0.000) 5.276 1.362 ( 4.080 3.346 -0.000) 5.276 1.460 ( -0.870 -3.565 0.000) 3.670 1.460 ( -0.870 3.566 0.000) 3.670 1.652 ( -1.374 -1.779 0.000) 2.248 1.652 ( -1.374 1.779 0.000) 2.248 1.679 ( -4.508 -2.183 0.000) 5.009 1.679 ( -4.508 2.184 0.000) 5.009 1.995 ( 2.787 -1.377 0.000) 3.109 1.995 ( 2.787 1.377 0.000) 3.109 2.098 ( -0.488 -1.234 0.000) 1.327 2.098 ( -0.488 1.235 0.000) 1.327 2.241 ( 2.964 -0.578 -0.000) 3.020 2.241 ( 2.964 0.579 0.000) 3.020 2.300 ( -4.042 -0.909 0.000) 4.142 2.300 ( -4.041 0.909 0.000) 4.142 2.352 ( -1.796 -3.718 0.000) 4.129 2.352 ( -1.795 3.718 0.000) 4.129 2.555 ( 2.993 -0.213 0.000) 3.000 2.555 ( 2.993 0.213 0.000) 3.000 2.735 ( -1.137 -1.488 -0.000) 1.872 2.735 ( -1.137 1.488 0.000) 1.873 3.249 ( 0.605 -1.219 -0.000) 1.361 3.249 ( 0.605 1.219 0.000) 1.361 3.561 ( 1.257 -0.208 0.000) 1.274 3.561 ( 1.257 0.208 0.000) 1.274 3.691 ( -0.095 -0.195 0.000) 0.217 3.691 ( -0.095 0.196 0.000) 0.217 5.101 ( 1.076 -0.100 0.000) 1.080 5.101 ( 1.076 0.100 0.000) 1.080 5.337 ( 1.407 -0.159 0.000) 1.416 5.337 ( 1.407 0.159 0.000) 1.416 5.897 ( 0.084 -0.061 0.000) 0.104 5.897 ( 0.084 0.061 0.000) 0.104 5.972 ( -1.697 -0.112 0.000) 1.700 5.972 ( -1.697 0.112 0.000) 1.700 6.035 ( 0.408 -0.089 0.000) 0.417 6.035 ( 0.408 0.089 0.000) 0.417 7.768 ( -1.142 -0.205 0.000) 1.161 7.768 ( -1.142 0.205 0.000) 1.161 ======================= Grid point 180 (60/60) ======================= q-point: ( 0.43 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 0.348 -1.393 0.001) 1.436 0.756 ( 0.348 1.394 0.000) 1.436 1.134 ( -0.173 -0.313 -0.000) 0.358 1.134 ( -0.173 0.313 0.000) 0.358 1.217 ( -0.218 -1.391 0.000) 1.408 1.217 ( -0.219 1.391 0.000) 1.408 1.323 ( 3.307 -0.012 -0.000) 3.307 1.323 ( 3.307 0.012 0.000) 3.307 1.433 ( 1.487 -1.787 -0.001) 2.325 1.433 ( 1.487 1.787 0.000) 2.325 1.452 ( 0.898 -2.104 0.002) 2.287 1.452 ( 0.898 2.104 -0.000) 2.287 1.578 ( -3.334 -0.898 0.000) 3.453 1.578 ( -3.334 0.898 0.000) 3.453 1.651 ( 0.018 -0.685 0.000) 0.685 1.651 ( 0.018 0.685 0.000) 0.685 2.059 ( 2.735 -0.968 0.000) 2.901 2.059 ( 2.735 0.968 0.000) 2.901 2.090 ( -0.236 -0.353 0.000) 0.425 2.090 ( -0.237 0.353 0.000) 0.425 2.212 ( -3.373 -0.109 -0.000) 3.375 2.212 ( -3.374 0.109 -0.000) 3.375 2.289 ( 1.414 -0.036 0.001) 1.414 2.289 ( 1.414 0.036 0.000) 1.414 2.326 ( -0.842 -1.508 0.000) 1.727 2.326 ( -0.842 1.508 0.000) 1.727 2.622 ( 3.200 -0.984 0.000) 3.347 2.622 ( 3.200 0.984 0.000) 3.347 2.693 ( -2.666 -1.585 -0.000) 3.102 2.693 ( -2.667 1.586 0.000) 3.103 3.257 ( 0.197 -0.336 -0.000) 0.389 3.257 ( 0.197 0.336 0.000) 0.389 3.582 ( 0.582 -0.083 0.000) 0.588 3.582 ( 0.582 0.083 0.000) 0.588 3.691 ( 0.040 -0.068 0.000) 0.079 3.691 ( 0.040 0.069 0.000) 0.079 5.119 ( 0.494 -0.032 0.000) 0.495 5.119 ( 0.494 0.032 0.000) 0.495 5.360 ( 0.630 -0.051 0.000) 0.632 5.360 ( 0.630 0.051 0.000) 0.632 5.899 ( 0.101 -0.027 0.000) 0.104 5.899 ( 0.101 0.027 0.000) 0.104 5.944 ( -0.785 -0.042 0.000) 0.786 5.944 ( -0.785 0.042 0.000) 0.786 6.041 ( 0.136 -0.032 0.000) 0.140 6.041 ( 0.136 0.032 0.000) 0.140 7.750 ( -0.505 -0.072 0.000) 0.510 7.750 ( -0.505 0.072 0.000) 0.510 =================== 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 3/10752 10.0 21.519 23.338 21.487 0.000 0.000 0.000 3/10752 20.0 6.648 5.489 9.346 0.000 0.000 0.000 3/10752 30.0 3.627 2.848 5.656 0.000 0.000 0.000 3/10752 40.0 2.481 1.925 4.069 0.000 0.000 0.000 3/10752 50.0 1.892 1.462 3.193 0.000 0.000 0.000 3/10752 60.0 1.534 1.183 2.637 0.000 0.000 0.000 3/10752 70.0 1.293 0.996 2.251 0.000 0.000 0.000 3/10752 80.0 1.119 0.861 1.967 0.000 0.000 0.000 3/10752 90.0 0.987 0.759 1.748 0.000 0.000 0.000 3/10752 100.0 0.883 0.679 1.575 0.000 0.000 0.000 3/10752 110.0 0.800 0.614 1.433 0.000 0.000 0.000 3/10752 120.0 0.731 0.561 1.315 0.000 0.000 0.000 3/10752 130.0 0.674 0.516 1.215 0.000 0.000 0.000 3/10752 140.0 0.624 0.479 1.130 0.000 0.000 0.000 3/10752 150.0 0.582 0.446 1.056 0.000 0.000 0.000 3/10752 160.0 0.545 0.417 0.991 0.000 0.000 0.000 3/10752 170.0 0.513 0.392 0.933 0.000 0.000 0.000 3/10752 180.0 0.484 0.370 0.882 0.000 0.000 0.000 3/10752 190.0 0.458 0.350 0.837 0.000 0.000 0.000 3/10752 200.0 0.435 0.333 0.796 0.000 0.000 0.000 3/10752 210.0 0.414 0.317 0.758 0.000 0.000 0.000 3/10752 220.0 0.395 0.302 0.724 0.000 0.000 0.000 3/10752 230.0 0.378 0.289 0.693 0.000 0.000 0.000 3/10752 240.0 0.362 0.277 0.665 0.000 0.000 0.000 3/10752 250.0 0.348 0.266 0.639 0.000 0.000 0.000 3/10752 260.0 0.334 0.255 0.614 0.000 0.000 0.000 3/10752 270.0 0.322 0.246 0.592 0.000 0.000 0.000 3/10752 280.0 0.310 0.237 0.571 0.000 0.000 0.000 3/10752 290.0 0.300 0.229 0.552 0.000 0.000 0.000 3/10752 300.0 0.290 0.221 0.533 0.000 0.000 0.000 3/10752 310.0 0.280 0.214 0.516 0.000 0.000 0.000 3/10752 320.0 0.272 0.207 0.500 0.000 0.000 0.000 3/10752 330.0 0.263 0.201 0.485 0.000 0.000 0.000 3/10752 340.0 0.256 0.195 0.471 0.000 0.000 0.000 3/10752 350.0 0.248 0.189 0.458 0.000 0.000 0.000 3/10752 360.0 0.242 0.184 0.445 0.000 0.000 0.000 3/10752 370.0 0.235 0.179 0.434 0.000 0.000 0.000 3/10752 380.0 0.229 0.174 0.422 0.000 0.000 0.000 3/10752 390.0 0.223 0.170 0.412 0.000 0.000 0.000 3/10752 400.0 0.217 0.166 0.401 0.000 0.000 0.000 3/10752 410.0 0.212 0.162 0.392 0.000 0.000 0.000 3/10752 420.0 0.207 0.158 0.382 0.000 0.000 0.000 3/10752 430.0 0.202 0.154 0.374 0.000 0.000 0.000 3/10752 440.0 0.198 0.151 0.365 0.000 0.000 0.000 3/10752 450.0 0.193 0.147 0.357 0.000 0.000 0.000 3/10752 460.0 0.189 0.144 0.349 0.000 0.000 0.000 3/10752 470.0 0.185 0.141 0.342 0.000 0.000 0.000 3/10752 480.0 0.181 0.138 0.335 0.000 0.000 0.000 3/10752 490.0 0.178 0.135 0.328 0.000 0.000 0.000 3/10752 500.0 0.174 0.132 0.322 0.000 0.000 0.000 3/10752 510.0 0.171 0.130 0.315 0.000 0.000 0.000 3/10752 520.0 0.167 0.127 0.309 0.000 0.000 0.000 3/10752 530.0 0.164 0.125 0.304 0.000 0.000 0.000 3/10752 540.0 0.161 0.123 0.298 0.000 0.000 0.000 3/10752 550.0 0.158 0.120 0.293 0.000 0.000 0.000 3/10752 560.0 0.155 0.118 0.288 0.000 0.000 0.000 3/10752 570.0 0.153 0.116 0.282 0.000 0.000 0.000 3/10752 580.0 0.150 0.114 0.278 0.000 0.000 0.000 3/10752 590.0 0.148 0.112 0.273 0.000 0.000 0.000 3/10752 600.0 0.145 0.110 0.268 0.000 0.000 0.000 3/10752 610.0 0.143 0.109 0.264 0.000 0.000 0.000 3/10752 620.0 0.140 0.107 0.260 0.000 0.000 0.000 3/10752 630.0 0.138 0.105 0.256 0.000 0.000 0.000 3/10752 640.0 0.136 0.103 0.252 0.000 0.000 0.000 3/10752 650.0 0.134 0.102 0.248 0.000 0.000 0.000 3/10752 660.0 0.132 0.100 0.244 0.000 0.000 0.000 3/10752 670.0 0.130 0.099 0.241 0.000 0.000 0.000 3/10752 680.0 0.128 0.097 0.237 0.000 0.000 0.000 3/10752 690.0 0.126 0.096 0.234 0.000 0.000 0.000 3/10752 700.0 0.124 0.095 0.230 0.000 0.000 0.000 3/10752 710.0 0.123 0.093 0.227 0.000 0.000 0.000 3/10752 720.0 0.121 0.092 0.224 0.000 0.000 0.000 3/10752 730.0 0.119 0.091 0.221 0.000 0.000 0.000 3/10752 740.0 0.118 0.089 0.218 0.000 0.000 0.000 3/10752 750.0 0.116 0.088 0.215 0.000 0.000 0.000 3/10752 760.0 0.115 0.087 0.212 0.000 0.000 0.000 3/10752 770.0 0.113 0.086 0.210 0.000 0.000 0.000 3/10752 780.0 0.112 0.085 0.207 0.000 0.000 0.000 3/10752 790.0 0.110 0.084 0.204 0.000 0.000 0.000 3/10752 800.0 0.109 0.083 0.202 0.000 0.000 0.000 3/10752 810.0 0.108 0.082 0.199 0.000 0.000 0.000 3/10752 820.0 0.106 0.081 0.197 0.000 0.000 0.000 3/10752 830.0 0.105 0.080 0.194 0.000 0.000 0.000 3/10752 840.0 0.104 0.079 0.192 0.000 0.000 0.000 3/10752 850.0 0.103 0.078 0.190 0.000 0.000 0.000 3/10752 860.0 0.101 0.077 0.188 0.000 0.000 0.000 3/10752 870.0 0.100 0.076 0.186 0.000 0.000 0.000 3/10752 880.0 0.099 0.075 0.183 0.000 0.000 0.000 3/10752 890.0 0.098 0.074 0.181 0.000 0.000 0.000 3/10752 900.0 0.097 0.074 0.179 0.000 0.000 0.000 3/10752 910.0 0.096 0.073 0.177 0.000 0.000 0.000 3/10752 920.0 0.095 0.072 0.176 0.000 0.000 0.000 3/10752 930.0 0.094 0.071 0.174 0.000 0.000 0.000 3/10752 940.0 0.093 0.070 0.172 0.000 0.000 0.000 3/10752 950.0 0.092 0.070 0.170 0.000 0.000 0.000 3/10752 960.0 0.091 0.069 0.168 0.000 0.000 0.000 3/10752 970.0 0.090 0.068 0.167 0.000 0.000 0.000 3/10752 980.0 0.089 0.068 0.165 0.000 0.000 0.000 3/10752 990.0 0.088 0.067 0.163 0.000 0.000 0.000 3/10752 1000.0 0.087 0.066 0.162 0.000 0.000 0.000 3/10752 Thermal conductivity related properties were written into "kappa-m748.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:49:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|