----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:00:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.850380598864123 2.800368544426334 3.736858473333329 b -4.850380598864113 2.800368544426334 3.736858473333329 c -0.000000000000000 -5.600737088852668 3.736858473333329 Atomic positions (fractional): *1 O 0.59146541522090 0.45702160494126 0.79118558595290 15.999 2 O 0.45702160494126 0.79118558595290 0.59146541522090 15.999 3 O 0.79118558595290 0.59146541522090 0.45702160494126 15.999 4 O 0.90853458477910 0.70881441404710 0.04297839505874 15.999 5 O 0.70881441404710 0.04297839505874 0.90853458477910 15.999 6 O 0.04297839505874 0.90853458477910 0.70881441404710 15.999 7 O 0.40853458477910 0.54297839505874 0.20881441404710 15.999 8 O 0.54297839505874 0.20881441404710 0.40853458477910 15.999 9 O 0.20881441404710 0.40853458477911 0.54297839505874 15.999 10 O 0.09146541522090 0.29118558595290 0.95702160494126 15.999 11 O 0.95702160494126 0.09146541522090 0.29118558595290 15.999 12 O 0.29118558595290 0.95702160494126 0.09146541522090 15.999 *13 Sr 0.88095138551263 0.25000000000000 0.61904861448737 87.620 14 Sr 0.61904861448737 0.88095138551264 0.25000000000000 87.620 15 Sr 0.25000000000000 0.61904861448737 0.88095138551263 87.620 16 Sr 0.11904861448737 0.75000000000000 0.38095138551264 87.620 17 Sr 0.75000000000000 0.38095138551264 0.11904861448737 87.620 18 Sr 0.38095138551263 0.11904861448737 0.75000000000000 87.620 *19 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 20 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 *21 Er 0.75000000000000 0.75000000000000 0.75000000000000 167.259 22 Er 0.25000000000000 0.25000000000000 0.25000000000000 167.259 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.700761197728237 0.000000000000000 0.000000000000000 b -4.850380598864119 8.401105633279011 0.000000000000000 c 0.000000000000000 0.000000000000000 11.210575420000000 Atomic positions (fractional): *1 O 0.97824121318254 0.82203861608545 0.61322420203835 15.999 > 1 2 O 0.84379740290291 0.02175878681746 0.61322420203835 15.999 > 2 3 O 0.17796138391455 0.15620259709709 0.61322420203835 15.999 > 3 4 O 0.35509212015079 0.51046406956958 0.55344246462831 15.999 > 4 5 O 0.15537194941879 0.64490787984921 0.55344246462831 15.999 > 5 6 O 0.48953593043042 0.84462805058121 0.55344246462831 15.999 > 6 7 O 0.02175878681746 0.17796138391455 0.38677579796165 15.999 > 7 8 O 0.15620259709709 0.97824121318254 0.38677579796165 15.999 > 8 9 O 0.82203861608545 0.84379740290291 0.38677579796165 15.999 > 9 10 O 0.64490787984921 0.48953593043042 0.44655753537169 15.999 > 10 11 O 0.51046406956958 0.15537194941879 0.44655753537169 15.999 > 11 12 O 0.84462805058121 0.35509212015079 0.44655753537169 15.999 > 12 13 O 0.64490787984921 0.15537194941879 0.94655753537168 15.999 > 1 14 O 0.51046406956958 0.35509212015079 0.94655753537168 15.999 > 2 15 O 0.84462805058121 0.48953593043042 0.94655753537168 15.999 > 3 16 O 0.02175878681746 0.84379740290291 0.88677579796165 15.999 > 4 17 O 0.82203861608545 0.97824121318254 0.88677579796165 15.999 > 5 18 O 0.15620259709709 0.17796138391455 0.88677579796165 15.999 > 6 19 O 0.68842545348412 0.51129471724788 0.72010913129498 15.999 > 7 20 O 0.82286926376376 0.31157454651588 0.72010913129498 15.999 > 8 21 O 0.48870528275212 0.17713073623624 0.72010913129498 15.999 > 9 22 O 0.31157454651588 0.82286926376376 0.77989086870502 15.999 > 10 23 O 0.17713073623624 0.48870528275212 0.77989086870502 15.999 > 11 24 O 0.51129471724788 0.68842545348412 0.77989086870502 15.999 > 12 25 O 0.31157454651588 0.48870528275212 0.27989086870502 15.999 > 1 26 O 0.17713073623624 0.68842545348412 0.27989086870502 15.999 > 2 27 O 0.51129471724788 0.82286926376376 0.27989086870502 15.999 > 3 28 O 0.68842545348412 0.17713073623624 0.22010913129498 15.999 > 4 29 O 0.48870528275212 0.31157454651588 0.22010913129498 15.999 > 5 30 O 0.82286926376376 0.51129471724788 0.22010913129498 15.999 > 6 31 O 0.35509212015079 0.84462805058121 0.05344246462831 15.999 > 7 32 O 0.48953593043042 0.64490787984921 0.05344246462831 15.999 > 8 33 O 0.15537194941879 0.51046406956958 0.05344246462831 15.999 > 9 34 O 0.97824121318254 0.15620259709709 0.11322420203835 15.999 > 10 35 O 0.84379740290291 0.82203861608545 0.11322420203835 15.999 > 11 36 O 0.17796138391455 0.02175878681746 0.11322420203835 15.999 > 12 *37 Sr 0.29761805217930 0.96428471884597 0.58333333333333 87.620 > 13 38 Sr 0.03571528115403 0.33333333333333 0.58333333333333 87.620 > 14 39 Sr 0.66666666666667 0.70238194782070 0.58333333333333 87.620 > 15 40 Sr 0.70238194782070 0.03571528115403 0.41666666666667 87.620 > 16 41 Sr 0.33333333333333 0.29761805217930 0.41666666666667 87.620 > 17 42 Sr 0.96428471884597 0.66666666666667 0.41666666666667 87.620 > 18 43 Sr 0.96428471884597 0.29761805217930 0.91666666666667 87.620 > 13 44 Sr 0.70238194782070 0.66666666666667 0.91666666666667 87.620 > 14 45 Sr 0.33333333333333 0.03571528115403 0.91666666666667 87.620 > 15 46 Sr 0.36904861448737 0.36904861448737 0.75000000000000 87.620 > 16 47 Sr 0.00000000000000 0.63095138551263 0.75000000000000 87.620 > 17 48 Sr 0.63095138551263 0.00000000000000 0.75000000000000 87.620 > 18 49 Sr 0.63095138551263 0.63095138551263 0.25000000000000 87.620 > 13 50 Sr 0.36904861448737 0.00000000000000 0.25000000000000 87.620 > 14 51 Sr 0.00000000000000 0.36904861448737 0.25000000000000 87.620 > 15 52 Sr 0.03571528115403 0.70238194782070 0.08333333333333 87.620 > 16 53 Sr 0.66666666666667 0.96428471884597 0.08333333333333 87.620 > 17 54 Sr 0.29761805217930 0.33333333333333 0.08333333333333 87.620 > 18 *55 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 19 56 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 20 57 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 19 58 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 20 59 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 19 60 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 20 *61 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 21 62 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 22 63 Er 0.66666666666667 0.33333333333333 0.08333333333333 167.259 > 21 64 Er 0.66666666666667 0.33333333333333 0.58333333333333 167.259 > 22 65 Er 0.33333333333333 0.66666666666667 0.41666666666667 167.259 > 21 66 Er 0.33333333333333 0.66666666666667 0.91666666666667 167.259 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.700761197728237 0.000000000000000 0.000000000000000 b -4.850380598864119 8.401105633279011 0.000000000000000 c 0.000000000000000 0.000000000000000 11.210575420000000 Atomic positions (fractional): *1 O 0.97824121318254 0.82203861608545 0.61322420203835 15.999 > 1 2 O 0.84379740290291 0.02175878681746 0.61322420203835 15.999 > 2 3 O 0.17796138391455 0.15620259709709 0.61322420203835 15.999 > 3 4 O 0.35509212015079 0.51046406956958 0.55344246462831 15.999 > 4 5 O 0.15537194941879 0.64490787984921 0.55344246462831 15.999 > 5 6 O 0.48953593043042 0.84462805058121 0.55344246462831 15.999 > 6 7 O 0.02175878681746 0.17796138391455 0.38677579796165 15.999 > 7 8 O 0.15620259709709 0.97824121318254 0.38677579796165 15.999 > 8 9 O 0.82203861608545 0.84379740290291 0.38677579796165 15.999 > 9 10 O 0.64490787984921 0.48953593043042 0.44655753537169 15.999 > 10 11 O 0.51046406956958 0.15537194941879 0.44655753537169 15.999 > 11 12 O 0.84462805058121 0.35509212015079 0.44655753537169 15.999 > 12 13 O 0.64490787984921 0.15537194941879 0.94655753537168 15.999 > 1 14 O 0.51046406956958 0.35509212015079 0.94655753537168 15.999 > 2 15 O 0.84462805058121 0.48953593043042 0.94655753537168 15.999 > 3 16 O 0.02175878681746 0.84379740290291 0.88677579796165 15.999 > 4 17 O 0.82203861608545 0.97824121318254 0.88677579796165 15.999 > 5 18 O 0.15620259709709 0.17796138391455 0.88677579796165 15.999 > 6 19 O 0.68842545348412 0.51129471724788 0.72010913129498 15.999 > 7 20 O 0.82286926376376 0.31157454651588 0.72010913129498 15.999 > 8 21 O 0.48870528275212 0.17713073623624 0.72010913129498 15.999 > 9 22 O 0.31157454651588 0.82286926376376 0.77989086870502 15.999 > 10 23 O 0.17713073623624 0.48870528275212 0.77989086870502 15.999 > 11 24 O 0.51129471724788 0.68842545348412 0.77989086870502 15.999 > 12 25 O 0.31157454651588 0.48870528275212 0.27989086870502 15.999 > 1 26 O 0.17713073623624 0.68842545348412 0.27989086870502 15.999 > 2 27 O 0.51129471724788 0.82286926376376 0.27989086870502 15.999 > 3 28 O 0.68842545348412 0.17713073623624 0.22010913129498 15.999 > 4 29 O 0.48870528275212 0.31157454651588 0.22010913129498 15.999 > 5 30 O 0.82286926376376 0.51129471724788 0.22010913129498 15.999 > 6 31 O 0.35509212015079 0.84462805058121 0.05344246462831 15.999 > 7 32 O 0.48953593043042 0.64490787984921 0.05344246462831 15.999 > 8 33 O 0.15537194941879 0.51046406956958 0.05344246462831 15.999 > 9 34 O 0.97824121318254 0.15620259709709 0.11322420203835 15.999 > 10 35 O 0.84379740290291 0.82203861608545 0.11322420203835 15.999 > 11 36 O 0.17796138391455 0.02175878681746 0.11322420203835 15.999 > 12 *37 Sr 0.29761805217930 0.96428471884597 0.58333333333333 87.620 > 13 38 Sr 0.03571528115403 0.33333333333333 0.58333333333333 87.620 > 14 39 Sr 0.66666666666667 0.70238194782070 0.58333333333333 87.620 > 15 40 Sr 0.70238194782070 0.03571528115403 0.41666666666667 87.620 > 16 41 Sr 0.33333333333333 0.29761805217930 0.41666666666667 87.620 > 17 42 Sr 0.96428471884597 0.66666666666667 0.41666666666667 87.620 > 18 43 Sr 0.96428471884597 0.29761805217930 0.91666666666667 87.620 > 13 44 Sr 0.70238194782070 0.66666666666667 0.91666666666667 87.620 > 14 45 Sr 0.33333333333333 0.03571528115403 0.91666666666667 87.620 > 15 46 Sr 0.36904861448737 0.36904861448737 0.75000000000000 87.620 > 16 47 Sr 0.00000000000000 0.63095138551263 0.75000000000000 87.620 > 17 48 Sr 0.63095138551263 0.00000000000000 0.75000000000000 87.620 > 18 49 Sr 0.63095138551263 0.63095138551263 0.25000000000000 87.620 > 13 50 Sr 0.36904861448737 0.00000000000000 0.25000000000000 87.620 > 14 51 Sr 0.00000000000000 0.36904861448737 0.25000000000000 87.620 > 15 52 Sr 0.03571528115403 0.70238194782070 0.08333333333333 87.620 > 16 53 Sr 0.66666666666667 0.96428471884597 0.08333333333333 87.620 > 17 54 Sr 0.29761805217930 0.33333333333333 0.08333333333333 87.620 > 18 *55 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 19 56 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 20 57 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 19 58 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 20 59 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 19 60 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 20 *61 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 21 62 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 22 63 Er 0.66666666666667 0.33333333333333 0.08333333333333 167.259 > 21 64 Er 0.66666666666667 0.33333333333333 0.58333333333333 167.259 > 22 65 Er 0.33333333333333 0.66666666666667 0.41666666666667 167.259 > 21 66 Er 0.33333333333333 0.66666666666667 0.91666666666667 167.259 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6068710 0.0000000 0.0000000 0.0000000 4.6068710 0.0000000 0.0000000 0.0000000 5.5455295 -------------------------- Born effective charges -------------------------- 1 O -1.6339856 0.3992133 -0.1656007 0.3461991 -2.2403811 0.3428002 -0.2258057 0.3941850 -2.4348643 2 O -2.4115553 0.1027310 0.3796740 0.0497168 -1.4628114 -0.0279857 0.4542771 -0.0015390 -2.4348643 3 O -1.7660092 -0.4224230 -0.2140733 -0.4754372 -2.1083575 -0.3148145 -0.2284714 -0.3926460 -2.4348643 4 O -1.7660092 0.4224230 0.2140733 0.4754372 -2.1083575 -0.3148145 0.2284714 -0.3926460 -2.4348643 5 O -2.4115553 -0.1027310 -0.3796740 -0.0497168 -1.4628114 -0.0279857 -0.4542771 -0.0015390 -2.4348643 6 O -1.6339856 -0.3992133 0.1656007 -0.3461991 -2.2403811 0.3428002 0.2258057 0.3941850 -2.4348643 7 O -1.6339856 0.3992133 -0.1656007 0.3461991 -2.2403811 0.3428002 -0.2258057 0.3941850 -2.4348643 8 O -2.4115553 0.1027310 0.3796740 0.0497168 -1.4628114 -0.0279857 0.4542771 -0.0015390 -2.4348643 9 O -1.7660092 -0.4224230 -0.2140733 -0.4754372 -2.1083575 -0.3148145 -0.2284714 -0.3926460 -2.4348643 10 O -1.7660092 0.4224230 0.2140733 0.4754372 -2.1083575 -0.3148145 0.2284714 -0.3926460 -2.4348643 11 O -1.6339856 -0.3992133 0.1656007 -0.3461991 -2.2403811 0.3428002 0.2258057 0.3941850 -2.4348643 12 O -2.4115553 -0.1027310 -0.3796740 -0.0497168 -1.4628114 -0.0279857 -0.4542771 -0.0015390 -2.4348643 13 Sr 2.9396898 -0.0977093 0.3274587 -0.0977093 2.8268648 -0.1890584 0.2436693 -0.1406825 2.4236207 14 Sr 2.7704523 0.0000000 0.0000000 0.0000000 2.9961022 0.3781167 -0.0000000 0.2813651 2.4236207 15 Sr 2.9396898 0.0977093 -0.3274587 0.0977093 2.8268648 -0.1890584 -0.2436693 -0.1406825 2.4236207 16 Sr 2.9396898 -0.0977093 0.3274587 -0.0977093 2.8268648 -0.1890584 0.2436693 -0.1406825 2.4236207 17 Sr 2.9396898 0.0977093 -0.3274587 0.0977093 2.8268648 -0.1890584 -0.2436693 -0.1406825 2.4236207 18 Sr 2.7704523 0.0000000 0.0000000 0.0000000 2.9961022 0.3781167 -0.0000000 0.2813651 2.4236207 19 Rh 0.8918457 0.0786394 0.0000000 -0.0786394 0.8918457 0.0000000 -0.0000000 -0.0000000 1.1705795 20 Rh 0.8918457 -0.0786394 0.0000000 0.0786394 0.8918457 0.0000000 -0.0000000 -0.0000000 1.1705795 21 Er 2.0814226 0.0000000 0.0000000 0.0000000 2.0814226 0.0000000 -0.0000000 -0.0000000 6.1677443 22 Er 2.0814226 0.0000000 0.0000000 0.0000000 2.0814226 0.0000000 -0.0000000 -0.0000000 6.1677443 ---------------------------------------------------------------------------- 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: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 293 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.300 Solver_block: 200 / 240 - Time: 0.315 Solver_block: 240 / 240 - Time: 0.141 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.768 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 293 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 03:00:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:00:11]------------------------- 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): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.850380598864123 2.800368544426334 3.736858473333329 b -4.850380598864113 2.800368544426334 3.736858473333329 c -0.000000000000000 -5.600737088852668 3.736858473333329 Atomic positions (fractional): 1 O 0.59146541522090 0.45702160494126 0.79118558595290 15.999 2 O 0.45702160494126 0.79118558595290 0.59146541522090 15.999 3 O 0.79118558595290 0.59146541522090 0.45702160494126 15.999 4 O 0.90853458477910 0.70881441404710 0.04297839505874 15.999 5 O 0.70881441404710 0.04297839505874 0.90853458477910 15.999 6 O 0.04297839505874 0.90853458477910 0.70881441404710 15.999 7 O 0.40853458477910 0.54297839505874 0.20881441404710 15.999 8 O 0.54297839505874 0.20881441404710 0.40853458477910 15.999 9 O 0.20881441404710 0.40853458477911 0.54297839505874 15.999 10 O 0.09146541522090 0.29118558595290 0.95702160494126 15.999 11 O 0.95702160494126 0.09146541522090 0.29118558595290 15.999 12 O 0.29118558595290 0.95702160494126 0.09146541522090 15.999 13 Sr 0.88095138551263 0.25000000000000 0.61904861448737 87.620 14 Sr 0.61904861448737 0.88095138551264 0.25000000000000 87.620 15 Sr 0.25000000000000 0.61904861448737 0.88095138551263 87.620 16 Sr 0.11904861448737 0.75000000000000 0.38095138551264 87.620 17 Sr 0.75000000000000 0.38095138551264 0.11904861448737 87.620 18 Sr 0.38095138551263 0.11904861448737 0.75000000000000 87.620 19 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 20 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 21 Er 0.75000000000000 0.75000000000000 0.75000000000000 167.259 22 Er 0.25000000000000 0.25000000000000 0.25000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.700761197728237 0.000000000000000 0.000000000000000 b -4.850380598864119 8.401105633279011 0.000000000000000 c 0.000000000000000 0.000000000000000 11.210575420000000 Atomic positions (fractional): 1 O 0.97824121318254 0.82203861608545 0.61322420203835 15.999 > 1 2 O 0.84379740290291 0.02175878681746 0.61322420203835 15.999 > 2 3 O 0.17796138391455 0.15620259709709 0.61322420203835 15.999 > 3 4 O 0.35509212015079 0.51046406956958 0.55344246462831 15.999 > 4 5 O 0.15537194941879 0.64490787984921 0.55344246462831 15.999 > 5 6 O 0.48953593043042 0.84462805058121 0.55344246462831 15.999 > 6 7 O 0.02175878681746 0.17796138391455 0.38677579796165 15.999 > 7 8 O 0.15620259709709 0.97824121318254 0.38677579796165 15.999 > 8 9 O 0.82203861608545 0.84379740290291 0.38677579796165 15.999 > 9 10 O 0.64490787984921 0.48953593043042 0.44655753537169 15.999 > 10 11 O 0.51046406956958 0.15537194941879 0.44655753537169 15.999 > 11 12 O 0.84462805058121 0.35509212015079 0.44655753537169 15.999 > 12 13 O 0.64490787984921 0.15537194941879 0.94655753537168 15.999 > 1 14 O 0.51046406956958 0.35509212015079 0.94655753537168 15.999 > 2 15 O 0.84462805058121 0.48953593043042 0.94655753537168 15.999 > 3 16 O 0.02175878681746 0.84379740290291 0.88677579796165 15.999 > 4 17 O 0.82203861608545 0.97824121318254 0.88677579796165 15.999 > 5 18 O 0.15620259709709 0.17796138391455 0.88677579796165 15.999 > 6 19 O 0.68842545348412 0.51129471724788 0.72010913129498 15.999 > 7 20 O 0.82286926376376 0.31157454651588 0.72010913129498 15.999 > 8 21 O 0.48870528275212 0.17713073623624 0.72010913129498 15.999 > 9 22 O 0.31157454651588 0.82286926376376 0.77989086870502 15.999 > 10 23 O 0.17713073623624 0.48870528275212 0.77989086870502 15.999 > 11 24 O 0.51129471724788 0.68842545348412 0.77989086870502 15.999 > 12 25 O 0.31157454651588 0.48870528275212 0.27989086870502 15.999 > 1 26 O 0.17713073623624 0.68842545348412 0.27989086870502 15.999 > 2 27 O 0.51129471724788 0.82286926376376 0.27989086870502 15.999 > 3 28 O 0.68842545348412 0.17713073623624 0.22010913129498 15.999 > 4 29 O 0.48870528275212 0.31157454651588 0.22010913129498 15.999 > 5 30 O 0.82286926376376 0.51129471724788 0.22010913129498 15.999 > 6 31 O 0.35509212015079 0.84462805058121 0.05344246462831 15.999 > 7 32 O 0.48953593043042 0.64490787984921 0.05344246462831 15.999 > 8 33 O 0.15537194941879 0.51046406956958 0.05344246462831 15.999 > 9 34 O 0.97824121318254 0.15620259709709 0.11322420203835 15.999 > 10 35 O 0.84379740290291 0.82203861608545 0.11322420203835 15.999 > 11 36 O 0.17796138391455 0.02175878681746 0.11322420203835 15.999 > 12 37 Sr 0.29761805217930 0.96428471884597 0.58333333333333 87.620 > 37 38 Sr 0.03571528115403 0.33333333333333 0.58333333333333 87.620 > 38 39 Sr 0.66666666666667 0.70238194782070 0.58333333333333 87.620 > 39 40 Sr 0.70238194782070 0.03571528115403 0.41666666666667 87.620 > 40 41 Sr 0.33333333333333 0.29761805217930 0.41666666666667 87.620 > 41 42 Sr 0.96428471884597 0.66666666666667 0.41666666666667 87.620 > 42 43 Sr 0.96428471884597 0.29761805217930 0.91666666666667 87.620 > 37 44 Sr 0.70238194782070 0.66666666666667 0.91666666666667 87.620 > 38 45 Sr 0.33333333333333 0.03571528115403 0.91666666666667 87.620 > 39 46 Sr 0.36904861448737 0.36904861448737 0.75000000000000 87.620 > 40 47 Sr 0.00000000000000 0.63095138551263 0.75000000000000 87.620 > 41 48 Sr 0.63095138551263 0.00000000000000 0.75000000000000 87.620 > 42 49 Sr 0.63095138551263 0.63095138551263 0.25000000000000 87.620 > 37 50 Sr 0.36904861448737 0.00000000000000 0.25000000000000 87.620 > 38 51 Sr 0.00000000000000 0.36904861448737 0.25000000000000 87.620 > 39 52 Sr 0.03571528115403 0.70238194782070 0.08333333333333 87.620 > 40 53 Sr 0.66666666666667 0.96428471884597 0.08333333333333 87.620 > 41 54 Sr 0.29761805217930 0.33333333333333 0.08333333333333 87.620 > 42 55 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 55 56 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 56 57 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 55 58 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 56 59 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 55 60 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 56 61 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 61 62 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 62 63 Er 0.66666666666667 0.33333333333333 0.08333333333333 167.259 > 61 64 Er 0.66666666666667 0.33333333333333 0.58333333333333 167.259 > 62 65 Er 0.33333333333333 0.66666666666667 0.41666666666667 167.259 > 61 66 Er 0.33333333333333 0.66666666666667 0.91666666666667 167.259 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6068710 0.0000000 0.0000000 0.0000000 4.6068710 0.0000000 0.0000000 0.0000000 5.5455295 -------------------------- Born effective charges -------------------------- 1 O -1.6339856 0.3992133 -0.1656007 0.3461991 -2.2403811 0.3428002 -0.2258057 0.3941850 -2.4348643 2 O -2.4115553 0.1027310 0.3796740 0.0497168 -1.4628114 -0.0279857 0.4542771 -0.0015390 -2.4348643 3 O -1.7660092 -0.4224230 -0.2140733 -0.4754372 -2.1083575 -0.3148145 -0.2284714 -0.3926460 -2.4348643 4 O -1.7660092 0.4224230 0.2140733 0.4754372 -2.1083575 -0.3148145 0.2284714 -0.3926460 -2.4348643 5 O -2.4115553 -0.1027310 -0.3796740 -0.0497168 -1.4628114 -0.0279857 -0.4542771 -0.0015390 -2.4348643 6 O -1.6339856 -0.3992133 0.1656007 -0.3461991 -2.2403811 0.3428002 0.2258057 0.3941850 -2.4348643 7 O -1.6339856 0.3992133 -0.1656007 0.3461991 -2.2403811 0.3428002 -0.2258057 0.3941850 -2.4348643 8 O -2.4115553 0.1027310 0.3796740 0.0497168 -1.4628114 -0.0279857 0.4542771 -0.0015390 -2.4348643 9 O -1.7660092 -0.4224230 -0.2140733 -0.4754372 -2.1083575 -0.3148145 -0.2284714 -0.3926460 -2.4348643 10 O -1.7660092 0.4224230 0.2140733 0.4754372 -2.1083575 -0.3148145 0.2284714 -0.3926460 -2.4348643 11 O -1.6339856 -0.3992133 0.1656007 -0.3461991 -2.2403811 0.3428002 0.2258057 0.3941850 -2.4348643 12 O -2.4115553 -0.1027310 -0.3796740 -0.0497168 -1.4628114 -0.0279857 -0.4542771 -0.0015390 -2.4348643 13 Sr 2.9396898 -0.0977093 0.3274587 -0.0977093 2.8268648 -0.1890584 0.2436693 -0.1406825 2.4236207 14 Sr 2.7704523 0.0000000 0.0000000 0.0000000 2.9961022 0.3781167 -0.0000000 0.2813651 2.4236207 15 Sr 2.9396898 0.0977093 -0.3274587 0.0977093 2.8268648 -0.1890584 -0.2436693 -0.1406825 2.4236207 16 Sr 2.9396898 -0.0977093 0.3274587 -0.0977093 2.8268648 -0.1890584 0.2436693 -0.1406825 2.4236207 17 Sr 2.9396898 0.0977093 -0.3274587 0.0977093 2.8268648 -0.1890584 -0.2436693 -0.1406825 2.4236207 18 Sr 2.7704523 0.0000000 0.0000000 0.0000000 2.9961022 0.3781167 -0.0000000 0.2813651 2.4236207 19 Rh 0.8918457 0.0786394 0.0000000 -0.0786394 0.8918457 0.0000000 -0.0000000 -0.0000000 1.1705795 20 Rh 0.8918457 -0.0786394 0.0000000 0.0786394 0.8918457 0.0000000 -0.0000000 -0.0000000 1.1705795 21 Er 2.0814226 0.0000000 0.0000000 0.0000000 2.0814226 0.0000000 -0.0000000 -0.0000000 6.1677443 22 Er 2.0814226 0.0000000 0.0000000 0.0000000 2.0814226 0.0000000 -0.0000000 -0.0000000 6.1677443 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) 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 03:00:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:00:18]------------------------- 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): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.850380598864123 2.800368544426334 3.736858473333329 b -4.850380598864113 2.800368544426334 3.736858473333329 c -0.000000000000000 -5.600737088852668 3.736858473333329 Atomic positions (fractional): 1 O 0.59146541522090 0.45702160494126 0.79118558595290 15.999 2 O 0.45702160494126 0.79118558595290 0.59146541522090 15.999 3 O 0.79118558595290 0.59146541522090 0.45702160494126 15.999 4 O 0.90853458477910 0.70881441404710 0.04297839505874 15.999 5 O 0.70881441404710 0.04297839505874 0.90853458477910 15.999 6 O 0.04297839505874 0.90853458477910 0.70881441404710 15.999 7 O 0.40853458477910 0.54297839505874 0.20881441404710 15.999 8 O 0.54297839505874 0.20881441404710 0.40853458477910 15.999 9 O 0.20881441404710 0.40853458477911 0.54297839505874 15.999 10 O 0.09146541522090 0.29118558595290 0.95702160494126 15.999 11 O 0.95702160494126 0.09146541522090 0.29118558595290 15.999 12 O 0.29118558595290 0.95702160494126 0.09146541522090 15.999 13 Sr 0.88095138551263 0.25000000000000 0.61904861448737 87.620 14 Sr 0.61904861448737 0.88095138551264 0.25000000000000 87.620 15 Sr 0.25000000000000 0.61904861448737 0.88095138551263 87.620 16 Sr 0.11904861448737 0.75000000000000 0.38095138551264 87.620 17 Sr 0.75000000000000 0.38095138551264 0.11904861448737 87.620 18 Sr 0.38095138551263 0.11904861448737 0.75000000000000 87.620 19 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 20 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 21 Er 0.75000000000000 0.75000000000000 0.75000000000000 167.259 22 Er 0.25000000000000 0.25000000000000 0.25000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.700761197728237 0.000000000000000 0.000000000000000 b -4.850380598864119 8.401105633279011 0.000000000000000 c 0.000000000000000 0.000000000000000 11.210575420000000 Atomic positions (fractional): 1 O 0.97824121318254 0.82203861608545 0.61322420203835 15.999 > 1 2 O 0.84379740290291 0.02175878681746 0.61322420203835 15.999 > 2 3 O 0.17796138391455 0.15620259709709 0.61322420203835 15.999 > 3 4 O 0.35509212015079 0.51046406956958 0.55344246462831 15.999 > 4 5 O 0.15537194941879 0.64490787984921 0.55344246462831 15.999 > 5 6 O 0.48953593043042 0.84462805058121 0.55344246462831 15.999 > 6 7 O 0.02175878681746 0.17796138391455 0.38677579796165 15.999 > 7 8 O 0.15620259709709 0.97824121318254 0.38677579796165 15.999 > 8 9 O 0.82203861608545 0.84379740290291 0.38677579796165 15.999 > 9 10 O 0.64490787984921 0.48953593043042 0.44655753537169 15.999 > 10 11 O 0.51046406956958 0.15537194941879 0.44655753537169 15.999 > 11 12 O 0.84462805058121 0.35509212015079 0.44655753537169 15.999 > 12 13 O 0.64490787984921 0.15537194941879 0.94655753537168 15.999 > 1 14 O 0.51046406956958 0.35509212015079 0.94655753537168 15.999 > 2 15 O 0.84462805058121 0.48953593043042 0.94655753537168 15.999 > 3 16 O 0.02175878681746 0.84379740290291 0.88677579796165 15.999 > 4 17 O 0.82203861608545 0.97824121318254 0.88677579796165 15.999 > 5 18 O 0.15620259709709 0.17796138391455 0.88677579796165 15.999 > 6 19 O 0.68842545348412 0.51129471724788 0.72010913129498 15.999 > 7 20 O 0.82286926376376 0.31157454651588 0.72010913129498 15.999 > 8 21 O 0.48870528275212 0.17713073623624 0.72010913129498 15.999 > 9 22 O 0.31157454651588 0.82286926376376 0.77989086870502 15.999 > 10 23 O 0.17713073623624 0.48870528275212 0.77989086870502 15.999 > 11 24 O 0.51129471724788 0.68842545348412 0.77989086870502 15.999 > 12 25 O 0.31157454651588 0.48870528275212 0.27989086870502 15.999 > 1 26 O 0.17713073623624 0.68842545348412 0.27989086870502 15.999 > 2 27 O 0.51129471724788 0.82286926376376 0.27989086870502 15.999 > 3 28 O 0.68842545348412 0.17713073623624 0.22010913129498 15.999 > 4 29 O 0.48870528275212 0.31157454651588 0.22010913129498 15.999 > 5 30 O 0.82286926376376 0.51129471724788 0.22010913129498 15.999 > 6 31 O 0.35509212015079 0.84462805058121 0.05344246462831 15.999 > 7 32 O 0.48953593043042 0.64490787984921 0.05344246462831 15.999 > 8 33 O 0.15537194941879 0.51046406956958 0.05344246462831 15.999 > 9 34 O 0.97824121318254 0.15620259709709 0.11322420203835 15.999 > 10 35 O 0.84379740290291 0.82203861608545 0.11322420203835 15.999 > 11 36 O 0.17796138391455 0.02175878681746 0.11322420203835 15.999 > 12 37 Sr 0.29761805217930 0.96428471884597 0.58333333333333 87.620 > 37 38 Sr 0.03571528115403 0.33333333333333 0.58333333333333 87.620 > 38 39 Sr 0.66666666666667 0.70238194782070 0.58333333333333 87.620 > 39 40 Sr 0.70238194782070 0.03571528115403 0.41666666666667 87.620 > 40 41 Sr 0.33333333333333 0.29761805217930 0.41666666666667 87.620 > 41 42 Sr 0.96428471884597 0.66666666666667 0.41666666666667 87.620 > 42 43 Sr 0.96428471884597 0.29761805217930 0.91666666666667 87.620 > 37 44 Sr 0.70238194782070 0.66666666666667 0.91666666666667 87.620 > 38 45 Sr 0.33333333333333 0.03571528115403 0.91666666666667 87.620 > 39 46 Sr 0.36904861448737 0.36904861448737 0.75000000000000 87.620 > 40 47 Sr 0.00000000000000 0.63095138551263 0.75000000000000 87.620 > 41 48 Sr 0.63095138551263 0.00000000000000 0.75000000000000 87.620 > 42 49 Sr 0.63095138551263 0.63095138551263 0.25000000000000 87.620 > 37 50 Sr 0.36904861448737 0.00000000000000 0.25000000000000 87.620 > 38 51 Sr 0.00000000000000 0.36904861448737 0.25000000000000 87.620 > 39 52 Sr 0.03571528115403 0.70238194782070 0.08333333333333 87.620 > 40 53 Sr 0.66666666666667 0.96428471884597 0.08333333333333 87.620 > 41 54 Sr 0.29761805217930 0.33333333333333 0.08333333333333 87.620 > 42 55 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 55 56 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 56 57 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 55 58 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 56 59 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 55 60 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 56 61 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 61 62 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 62 63 Er 0.66666666666667 0.33333333333333 0.08333333333333 167.259 > 61 64 Er 0.66666666666667 0.33333333333333 0.58333333333333 167.259 > 62 65 Er 0.33333333333333 0.66666666666667 0.41666666666667 167.259 > 61 66 Er 0.33333333333333 0.66666666666667 0.91666666666667 167.259 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6068710 0.0000000 0.0000000 0.0000000 4.6068710 0.0000000 0.0000000 0.0000000 5.5455295 -------------------------- Born effective charges -------------------------- 1 O -1.6339856 0.3992133 -0.1656007 0.3461991 -2.2403811 0.3428002 -0.2258057 0.3941850 -2.4348643 2 O -2.4115553 0.1027310 0.3796740 0.0497168 -1.4628114 -0.0279857 0.4542771 -0.0015390 -2.4348643 3 O -1.7660092 -0.4224230 -0.2140733 -0.4754372 -2.1083575 -0.3148145 -0.2284714 -0.3926460 -2.4348643 4 O -1.7660092 0.4224230 0.2140733 0.4754372 -2.1083575 -0.3148145 0.2284714 -0.3926460 -2.4348643 5 O -2.4115553 -0.1027310 -0.3796740 -0.0497168 -1.4628114 -0.0279857 -0.4542771 -0.0015390 -2.4348643 6 O -1.6339856 -0.3992133 0.1656007 -0.3461991 -2.2403811 0.3428002 0.2258057 0.3941850 -2.4348643 7 O -1.6339856 0.3992133 -0.1656007 0.3461991 -2.2403811 0.3428002 -0.2258057 0.3941850 -2.4348643 8 O -2.4115553 0.1027310 0.3796740 0.0497168 -1.4628114 -0.0279857 0.4542771 -0.0015390 -2.4348643 9 O -1.7660092 -0.4224230 -0.2140733 -0.4754372 -2.1083575 -0.3148145 -0.2284714 -0.3926460 -2.4348643 10 O -1.7660092 0.4224230 0.2140733 0.4754372 -2.1083575 -0.3148145 0.2284714 -0.3926460 -2.4348643 11 O -1.6339856 -0.3992133 0.1656007 -0.3461991 -2.2403811 0.3428002 0.2258057 0.3941850 -2.4348643 12 O -2.4115553 -0.1027310 -0.3796740 -0.0497168 -1.4628114 -0.0279857 -0.4542771 -0.0015390 -2.4348643 13 Sr 2.9396898 -0.0977093 0.3274587 -0.0977093 2.8268648 -0.1890584 0.2436693 -0.1406825 2.4236207 14 Sr 2.7704523 0.0000000 0.0000000 0.0000000 2.9961022 0.3781167 -0.0000000 0.2813651 2.4236207 15 Sr 2.9396898 0.0977093 -0.3274587 0.0977093 2.8268648 -0.1890584 -0.2436693 -0.1406825 2.4236207 16 Sr 2.9396898 -0.0977093 0.3274587 -0.0977093 2.8268648 -0.1890584 0.2436693 -0.1406825 2.4236207 17 Sr 2.9396898 0.0977093 -0.3274587 0.0977093 2.8268648 -0.1890584 -0.2436693 -0.1406825 2.4236207 18 Sr 2.7704523 0.0000000 0.0000000 0.0000000 2.9961022 0.3781167 -0.0000000 0.2813651 2.4236207 19 Rh 0.8918457 0.0786394 0.0000000 -0.0786394 0.8918457 0.0000000 -0.0000000 -0.0000000 1.1705795 20 Rh 0.8918457 -0.0786394 0.0000000 0.0786394 0.8918457 0.0000000 -0.0000000 -0.0000000 1.1705795 21 Er 2.0814226 0.0000000 0.0000000 0.0000000 2.0814226 0.0000000 -0.0000000 -0.0000000 6.1677443 22 Er 2.0814226 0.0000000 0.0000000 0.0000000 2.0814226 0.0000000 -0.0000000 -0.0000000 6.1677443 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 7 7 ] 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: 0.62, Number of G-points: 287, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 44 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 2.859 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.394 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.748 ( 0.000 0.000 0.000) 0.000 3.748 ( 0.000 0.000 0.000) 0.000 3.949 ( 0.000 0.000 0.000) 0.000 4.209 ( 0.000 0.000 0.000) 0.000 4.350 ( 0.000 0.000 0.000) 0.000 4.350 ( 0.000 0.000 0.000) 0.000 4.618 ( 0.000 0.000 0.000) 0.000 4.618 ( 0.000 0.000 0.000) 0.000 4.783 ( 0.000 0.000 0.000) 0.000 4.783 ( 0.000 0.000 0.000) 0.000 5.063 ( 0.000 0.000 0.000) 0.000 5.063 ( 0.000 0.000 0.000) 0.000 5.090 ( 0.000 0.000 0.000) 0.000 5.547 ( 0.000 0.000 0.000) 0.000 5.589 ( 0.000 0.000 0.000) 0.000 5.589 ( 0.000 0.000 0.000) 0.000 5.991 ( 0.000 0.000 0.000) 0.000 5.991 ( 0.000 0.000 0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 6.477 ( 0.000 0.000 0.000) 0.000 6.700 ( 0.000 0.000 0.000) 0.000 6.808 ( 0.000 0.000 0.000) 0.000 7.341 ( 0.000 0.000 0.000) 0.000 7.678 ( 0.000 0.000 0.000) 0.000 7.678 ( 0.000 0.000 0.000) 0.000 8.532 ( 0.000 0.000 0.000) 0.000 9.111 ( 0.000 0.000 0.000) 0.000 9.111 ( 0.000 0.000 0.000) 0.000 9.327 ( 0.000 0.000 0.000) 0.000 9.327 ( 0.000 0.000 0.000) 0.000 10.321 ( 0.000 0.000 0.000) 0.000 10.321 ( 0.000 0.000 0.000) 0.000 11.045 ( 0.000 0.000 0.000) 0.000 11.045 ( 0.000 0.000 0.000) 0.000 11.563 ( 0.000 0.000 0.000) 0.000 11.576 ( 0.000 0.000 0.000) 0.000 11.576 ( 0.000 0.000 0.000) 0.000 11.588 ( 0.000 0.000 0.000) 0.000 11.588 ( 0.000 0.000 0.000) 0.000 12.093 ( 0.000 0.000 0.000) 0.000 12.338 ( 0.000 0.000 0.000) 0.000 12.338 ( 0.000 0.000 0.000) 0.000 14.070 ( 0.000 0.000 0.000) 0.000 14.388 ( 0.000 0.000 0.000) 0.000 14.755 ( 0.000 0.000 0.000) 0.000 14.992 ( 0.000 0.000 0.000) 0.000 14.992 ( 0.000 0.000 0.000) 0.000 15.758 ( 0.000 0.000 0.000) 0.000 15.758 ( 0.000 0.000 0.000) 0.000 15.969 ( 0.000 0.000 0.000) 0.000 15.969 ( 0.000 0.000 0.000) 0.000 15.980 ( 0.000 0.000 0.000) 0.000 16.213 ( 0.000 0.000 0.000) 0.000 16.213 ( 0.000 0.000 0.000) 0.000 16.468 ( 0.000 0.000 0.000) 0.000 17.359 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 15.437 8.913 20.608) 27.248 0.646 ( 17.148 9.901 24.005) 31.118 1.183 ( 31.008 17.903 42.633) 55.674 2.816 ( -2.383 -1.376 -4.452) 5.234 2.892 ( 2.612 1.508 -1.452) 3.347 3.304 ( -5.350 -3.089 0.984) 6.256 3.415 ( 0.130 0.075 1.210) 1.220 3.461 ( -2.731 -1.577 -2.049) 3.761 3.567 ( -1.816 -1.048 3.866) 4.398 3.632 ( -0.431 -0.249 1.305) 1.397 3.800 ( 5.330 3.077 -2.139) 6.516 3.813 ( 3.770 2.176 -1.300) 4.543 4.015 ( -2.809 -1.622 8.782) 9.361 4.192 ( -0.492 -0.284 -1.878) 1.962 4.373 ( -4.681 -2.702 1.214) 5.539 4.391 ( 2.584 1.492 1.683) 3.426 4.527 ( -4.486 -2.590 4.843) 7.091 4.543 ( -4.635 -2.676 -2.041) 5.727 4.815 ( 2.845 1.643 -3.980) 5.161 4.884 ( 6.317 3.647 -1.147) 7.384 5.023 ( -0.027 -0.016 -9.025) 9.025 5.072 ( 1.165 0.673 -3.447) 3.700 5.353 ( 3.803 2.196 -8.102) 9.216 5.525 ( -0.944 -0.545 -7.744) 7.820 5.537 ( 1.610 0.930 -0.787) 2.019 5.810 ( 6.836 3.947 -20.844) 22.289 5.981 ( -1.253 -0.724 -0.248) 1.468 6.052 ( 18.039 10.415 -23.131) 31.127 6.168 ( -2.001 -1.155 -6.153) 6.573 6.362 ( -6.865 -3.963 -5.209) 9.485 6.864 ( 0.224 0.129 7.847) 7.851 7.340 ( 1.276 0.737 7.062) 7.214 7.666 ( -5.016 -2.896 5.513) 7.997 7.736 ( 2.346 1.354 5.061) 5.740 7.896 ( -21.445 -12.381 28.664) 37.878 8.527 ( -3.401 -1.963 4.542) 6.004 8.828 ( -8.282 -4.782 -16.242) 18.848 9.261 ( 4.069 2.349 -12.969) 13.794 9.343 ( 5.383 3.108 6.031) 8.661 9.575 ( 8.696 5.021 10.199) 14.313 10.270 ( -6.070 -3.504 2.401) 7.409 10.391 ( 2.866 1.655 -7.106) 7.839 11.076 ( 1.781 1.028 1.758) 2.706 11.111 ( 2.017 1.165 6.868) 7.252 11.500 ( -3.112 -1.797 2.406) 4.324 11.538 ( -1.228 -0.709 -2.330) 2.727 11.583 ( 1.731 1.000 -1.641) 2.586 11.616 ( 0.590 0.341 1.718) 1.848 11.748 ( 8.576 4.951 3.001) 10.347 12.240 ( -4.415 -2.549 -2.390) 5.631 12.326 ( 1.600 0.924 -4.490) 4.855 12.838 ( -25.761 -14.873 32.932) 44.378 14.375 ( -15.931 -9.198 30.653) 35.749 14.444 ( -0.726 -0.419 9.069) 9.108 14.765 ( 2.842 1.641 -3.082) 4.501 15.003 ( 1.183 0.683 -0.129) 1.372 15.490 ( -7.150 -4.128 8.269) 11.685 15.727 ( -6.052 -3.494 -5.331) 8.790 15.735 ( -2.247 -1.297 -0.077) 2.596 15.780 ( -2.113 -1.220 -6.868) 7.289 15.888 ( 1.121 0.647 -9.312) 9.401 16.200 ( 0.423 0.244 -2.729) 2.772 16.456 ( 7.918 4.571 12.740) 15.681 16.600 ( 0.887 0.512 16.018) 16.051 17.334 ( 0.434 0.251 -4.555) 4.583 17.635 ( 15.860 9.157 -28.134) 33.569 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 15.798 9.121 20.308) 27.297 1.279 ( 17.887 10.327 21.038) 29.482 2.268 ( 25.496 14.720 38.668) 48.600 2.613 ( -8.376 -4.836 -11.164) 14.770 2.783 ( -10.300 -5.946 -6.467) 13.538 3.292 ( 5.704 3.293 0.099) 6.588 3.461 ( 2.011 1.161 2.868) 3.690 3.468 ( 1.144 0.661 4.602) 4.788 3.583 ( 0.121 0.070 3.707) 3.709 3.738 ( 5.264 3.039 6.028) 8.560 3.823 ( 0.351 0.203 -3.700) 3.722 3.871 ( 3.928 2.268 -0.642) 4.581 4.059 ( -2.394 -1.382 5.079) 5.783 4.088 ( -7.588 -4.381 -6.871) 11.135 4.223 ( -3.819 -2.205 0.268) 4.418 4.385 ( -6.974 -4.027 -2.385) 8.399 4.498 ( 2.491 1.438 4.370) 5.231 4.529 ( -3.684 -2.127 -3.043) 5.230 4.754 ( -3.646 -2.105 -7.757) 8.826 4.881 ( 1.348 0.778 -11.335) 11.441 4.960 ( 4.595 2.653 -3.762) 6.504 5.021 ( -0.860 -0.497 -2.755) 2.929 5.400 ( 4.997 2.885 2.946) 6.479 5.401 ( 1.389 0.802 -9.571) 9.705 5.635 ( 3.919 2.263 6.249) 7.716 5.671 ( -2.295 -1.325 -7.750) 8.191 5.929 ( -2.518 -1.454 -1.263) 3.170 6.026 ( -2.739 -1.581 -7.825) 8.440 6.063 ( 7.304 4.217 -16.087) 18.163 6.148 ( -5.283 -3.050 -5.939) 8.514 6.998 ( 2.446 1.412 8.592) 9.045 7.480 ( -0.280 -0.161 11.127) 11.132 7.595 ( -8.255 -4.766 4.778) 10.662 7.870 ( 2.160 1.247 6.857) 7.297 7.874 ( -4.268 -2.464 9.295) 10.521 8.447 ( -7.235 -4.177 -16.926) 18.876 8.529 ( -3.429 -1.980 5.848) 7.062 9.102 ( -3.115 -1.798 -11.910) 12.442 9.588 ( 11.327 6.540 3.534) 13.549 9.853 ( 7.996 4.617 7.047) 11.615 10.172 ( -8.630 -4.982 5.364) 11.317 10.340 ( -1.250 -0.721 -3.609) 3.887 11.152 ( 3.056 1.764 2.568) 4.364 11.283 ( 2.715 1.568 11.828) 12.236 11.471 ( -1.960 -1.132 -3.024) 3.777 11.512 ( -0.664 -0.384 5.467) 5.521 11.596 ( 2.282 1.317 -2.795) 3.841 11.654 ( 0.849 0.490 2.077) 2.297 11.936 ( 4.488 2.591 2.608) 5.801 12.075 ( -3.770 -2.177 -10.028) 10.932 12.299 ( 5.109 2.950 -7.701) 9.701 12.726 ( -14.146 -8.167 11.285) 19.854 14.494 ( -3.093 -1.786 16.937) 17.309 14.569 ( 0.374 0.216 10.366) 10.375 14.778 ( 4.220 2.436 -6.368) 8.019 15.021 ( 0.732 0.423 -1.717) 1.914 15.451 ( -5.491 -3.170 5.668) 8.504 15.492 ( -3.079 -1.778 -10.297) 10.893 15.649 ( -1.730 -0.999 -8.733) 8.959 15.668 ( -4.357 -2.515 -0.208) 5.035 15.896 ( 2.346 1.355 2.131) 3.447 16.159 ( 0.227 0.131 -4.862) 4.869 16.745 ( 2.844 1.642 15.130) 15.482 16.868 ( 4.715 2.722 16.439) 17.317 17.259 ( 0.511 0.295 -8.615) 8.635 17.557 ( 4.649 2.684 -16.116) 16.987 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 15.410 8.897 19.262) 26.223 1.873 ( 17.973 10.377 16.338) 26.413 2.211 ( -13.142 -7.588 -16.710) 22.573 2.393 ( -16.564 -9.563 -11.075) 22.101 3.117 ( 14.842 8.569 28.602) 33.343 3.409 ( 4.893 2.825 -2.753) 6.285 3.506 ( -1.721 -0.994 2.916) 3.529 3.591 ( 2.212 1.277 -4.417) 5.102 3.704 ( 5.532 3.194 3.933) 7.501 3.730 ( -1.731 -0.999 1.362) 2.419 3.849 ( -5.766 -3.329 -4.044) 7.790 3.893 ( -2.039 -1.177 -0.989) 2.554 4.000 ( 10.095 5.828 5.949) 13.087 4.066 ( 2.198 1.269 6.276) 6.770 4.203 ( 1.080 0.623 -1.492) 1.945 4.238 ( -4.800 -2.771 1.084) 5.648 4.303 ( -6.754 -3.900 -11.959) 14.277 4.423 ( -12.330 -7.119 -15.988) 21.409 4.617 ( 1.121 0.647 8.301) 8.401 4.753 ( -0.749 -0.433 -10.018) 10.055 5.002 ( 3.302 1.906 -1.491) 4.094 5.026 ( -0.694 -0.401 2.055) 2.205 5.387 ( 3.705 2.139 -0.250) 4.285 5.498 ( -1.669 -0.963 -5.511) 5.838 5.613 ( 4.646 2.682 5.842) 7.931 5.757 ( -1.435 -0.828 1.398) 2.168 5.884 ( 0.327 0.189 -4.095) 4.113 5.916 ( -0.072 -0.042 4.071) 4.072 5.934 ( -6.264 -3.617 0.074) 7.233 6.031 ( 3.131 1.808 -13.862) 14.325 7.175 ( 6.449 3.723 5.442) 9.223 7.382 ( -10.819 -6.246 0.383) 12.499 7.717 ( 6.869 3.966 7.810) 11.132 7.914 ( -6.246 -3.606 2.880) 7.766 7.955 ( -1.104 -0.637 10.588) 10.665 8.119 ( -0.051 -0.029 -20.024) 20.024 8.620 ( 0.800 0.462 12.840) 12.873 8.856 ( -4.309 -2.488 -14.077) 14.931 9.838 ( 10.602 6.121 1.039) 12.286 10.004 ( -2.622 -1.514 -0.507) 3.070 10.116 ( -1.441 -0.832 9.494) 9.639 10.246 ( -3.018 -1.742 -4.616) 5.784 11.257 ( 3.853 2.225 2.939) 5.333 11.367 ( -3.734 -2.156 -1.856) 4.694 11.497 ( 2.272 1.312 8.970) 9.345 11.589 ( 0.806 0.465 -3.567) 3.686 11.613 ( 1.638 0.945 7.990) 8.210 11.699 ( 1.027 0.593 0.457) 1.271 11.880 ( -2.673 -1.543 -6.716) 7.392 11.917 ( -2.071 -1.196 -6.394) 6.826 12.395 ( 9.977 5.760 -2.070) 11.705 12.573 ( -10.729 -6.195 3.131) 12.779 14.659 ( -1.444 -0.834 13.512) 13.615 14.722 ( 2.607 1.505 10.344) 10.773 14.754 ( 3.540 2.044 -9.712) 10.537 14.924 ( -3.733 -2.155 -8.771) 9.772 15.414 ( 4.383 2.531 -5.184) 7.245 15.430 ( -4.147 -2.394 5.969) 7.653 15.538 ( 0.397 0.229 -5.108) 5.128 15.569 ( -4.934 -2.848 0.049) 5.697 15.987 ( 1.761 1.017 5.197) 5.581 16.085 ( -0.719 -0.415 -5.880) 5.939 16.964 ( 0.415 0.239 14.529) 14.537 17.135 ( 0.223 0.129 -11.995) 11.998 17.164 ( 4.273 2.467 14.975) 15.767 17.402 ( -0.787 -0.454 -14.285) 14.314 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 0.000 15.497 25.028) 29.437 0.977 ( 0.000 13.653 28.338) 31.455 1.798 ( 0.000 19.441 54.706) 58.058 2.798 ( -0.000 0.016 -5.512) 5.512 2.858 ( 0.000 1.630 -0.033) 1.630 3.365 ( -0.000 -2.083 2.450) 3.216 3.395 ( -0.000 -4.342 -1.664) 4.650 3.416 ( -0.000 -1.055 -3.581) 3.733 3.577 ( -0.000 -0.730 1.669) 1.821 3.662 ( 0.000 -0.035 3.994) 3.994 3.758 ( 0.000 3.003 -3.000) 4.245 3.794 ( 0.000 4.069 -1.881) 4.483 4.150 ( -0.000 -5.730 10.702) 12.139 4.159 ( -0.000 -0.279 -3.592) 3.603 4.352 ( -0.000 -5.002 2.815) 5.740 4.400 ( -0.000 -6.710 -1.825) 6.954 4.493 ( -0.000 -8.016 0.386) 8.025 4.652 ( 0.000 6.901 1.045) 6.979 4.823 ( 0.000 5.881 4.474) 7.390 4.832 ( -0.000 1.715 -19.277) 19.353 4.851 ( 0.000 5.053 -2.394) 5.592 5.104 ( 0.000 2.449 -0.115) 2.452 5.266 ( 0.000 16.091 -9.769) 18.824 5.455 ( -0.000 0.896 -7.139) 7.195 5.486 ( -0.000 3.876 -14.135) 14.657 5.544 ( 0.000 3.442 0.427) 3.469 5.946 ( -0.000 -3.005 -1.799) 3.502 5.952 ( -0.000 -3.024 -1.853) 3.547 6.074 ( -0.000 -2.762 -7.802) 8.276 6.270 ( -0.000 -6.055 -8.403) 10.357 6.964 ( 0.000 0.241 7.298) 7.302 7.446 ( 0.000 -0.229 10.399) 10.401 7.760 ( 0.000 1.430 5.013) 5.213 7.778 ( 0.000 -0.092 5.295) 5.295 8.046 ( -0.000 -15.218 0.161) 15.219 8.603 ( -0.000 -4.080 6.996) 8.098 8.666 ( -0.000 -8.982 -17.588) 19.749 9.069 ( 0.000 11.322 -13.015) 17.251 9.401 ( -0.000 -6.088 10.564) 12.193 9.709 ( 0.000 11.073 7.531) 13.392 10.262 ( -0.000 -7.220 1.223) 7.323 10.403 ( 0.000 4.863 -0.299) 4.872 11.083 ( -0.000 -4.864 5.719) 7.508 11.244 ( 0.000 4.922 10.381) 11.489 11.492 ( -0.000 -1.747 -0.048) 1.748 11.505 ( -0.000 -1.328 -3.776) 4.003 11.623 ( 0.000 2.808 1.131) 3.028 11.657 ( 0.000 2.137 3.989) 4.526 11.778 ( 0.000 7.572 5.764) 9.517 12.192 ( -0.000 -0.339 -10.160) 10.166 12.195 ( -0.000 -2.652 -8.463) 8.869 13.034 ( -0.000 -15.757 2.344) 15.930 14.512 ( 0.000 1.160 8.082) 8.165 14.711 ( 0.000 3.426 -5.379) 6.378 14.745 ( -0.000 -20.817 18.488) 27.842 15.032 ( 0.000 2.688 0.986) 2.863 15.467 ( -0.000 -15.542 2.626) 15.762 15.578 ( -0.000 -5.317 -14.646) 15.581 15.730 ( -0.000 -0.270 -3.740) 3.750 15.799 ( 0.000 -0.345 3.748) 3.764 15.904 ( 0.000 4.416 -5.864) 7.341 16.311 ( -0.000 -6.226 8.435) 10.484 16.458 ( 0.000 4.054 10.309) 11.077 16.813 ( 0.000 -0.192 17.405) 17.406 17.252 ( -0.000 1.978 -8.596) 8.821 17.348 ( 0.000 22.606 -16.608) 28.051 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 4.149 13.548 24.706) 28.481 1.494 ( 6.763 12.728 24.730) 28.624 2.598 ( -10.499 -1.740 -5.400) 11.934 2.702 ( 8.791 13.141 41.206) 44.135 2.847 ( -8.468 -1.368 0.143) 8.579 3.244 ( 0.282 0.807 -3.169) 3.283 3.428 ( 5.778 0.467 -1.683) 6.036 3.472 ( 6.170 0.794 1.768) 6.467 3.626 ( 0.607 -0.935 3.723) 3.887 3.682 ( 2.838 1.324 -2.414) 3.954 3.776 ( 1.312 1.003 -3.508) 3.878 3.855 ( 4.204 3.094 6.213) 8.115 4.051 ( -6.249 -3.685 -6.437) 9.699 4.151 ( -1.891 -4.365 0.396) 4.773 4.254 ( -4.720 -4.819 -0.740) 6.786 4.383 ( -0.207 -6.915 -1.329) 7.045 4.422 ( -3.286 -5.608 -0.513) 6.520 4.602 ( 0.005 2.379 -5.082) 5.612 4.638 ( -2.345 1.017 -9.084) 9.437 4.882 ( 0.075 2.984 -1.425) 3.307 4.952 ( -6.439 8.711 2.619) 11.145 5.073 ( -3.143 3.608 2.599) 5.445 5.291 ( 0.510 1.186 -6.610) 6.735 5.356 ( 7.271 8.166 -3.374) 11.443 5.495 ( 8.624 0.674 -8.068) 11.829 5.641 ( 4.513 6.112 -0.317) 7.604 5.870 ( 0.246 -4.183 -3.365) 5.375 5.913 ( 1.289 -3.536 -0.473) 3.793 5.943 ( -1.465 -3.086 -6.575) 7.409 6.100 ( -2.053 -5.904 -6.347) 8.908 7.052 ( 1.999 1.114 3.489) 4.172 7.584 ( 1.957 -1.648 9.249) 9.596 7.695 ( -8.911 -7.631 -1.255) 11.799 7.898 ( 4.208 4.669 0.819) 6.338 7.946 ( 1.242 -0.565 -0.150) 1.372 8.305 ( -8.463 -10.154 -12.337) 18.081 8.647 ( -0.727 -5.310 8.256) 9.843 8.968 ( -1.920 1.700 -11.865) 12.139 9.541 ( 6.690 0.774 5.984) 9.009 9.904 ( 3.178 8.999 4.508) 10.555 10.210 ( -0.658 -7.990 1.461) 8.149 10.402 ( -4.653 3.607 0.040) 5.887 11.132 ( 2.719 -5.122 5.243) 7.817 11.417 ( -1.113 -4.722 0.226) 4.857 11.451 ( 1.291 5.230 9.016) 10.503 11.515 ( 2.506 1.938 -0.874) 3.287 11.662 ( -0.262 3.349 1.506) 3.682 11.710 ( -3.826 3.613 6.380) 8.270 11.926 ( 1.540 -0.135 -0.440) 1.608 11.993 ( -3.831 -1.075 -9.514) 10.312 12.138 ( 6.547 3.977 -5.843) 9.634 12.865 ( -6.753 -10.197 -0.775) 12.255 14.645 ( 0.965 0.421 10.373) 10.426 14.678 ( 1.388 4.617 -7.078) 8.564 14.790 ( -3.808 -5.670 13.551) 15.175 15.030 ( -3.461 1.850 -2.298) 4.548 15.336 ( -0.347 -4.681 -6.764) 8.233 15.446 ( 5.051 -6.388 -4.085) 9.111 15.643 ( -6.270 -0.896 -0.214) 6.338 15.776 ( -7.611 1.442 0.056) 7.747 15.920 ( 3.055 1.657 3.895) 5.220 16.201 ( -10.391 -1.600 2.710) 10.857 16.783 ( 14.970 -2.241 7.879) 17.065 17.026 ( 1.009 -0.910 14.146) 14.211 17.150 ( 0.419 2.935 -9.239) 9.703 17.353 ( 2.178 10.763 -11.137) 15.640 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 7.218 11.505 22.787) 26.527 2.000 ( 8.930 11.720 19.687) 24.591 2.212 ( -18.056 -5.574 -11.050) 21.890 2.485 ( -21.646 -5.967 -9.390) 24.338 3.312 ( 4.862 2.248 -2.601) 5.954 3.352 ( 6.537 3.724 15.162) 16.926 3.481 ( 5.542 -0.708 -2.770) 6.236 3.548 ( -1.302 0.202 -3.305) 3.558 3.670 ( 2.565 1.195 4.263) 5.117 3.752 ( 1.340 0.929 -3.867) 4.197 3.813 ( -2.626 -5.163 -0.988) 5.876 3.909 ( 1.395 3.134 6.950) 7.750 3.966 ( 3.344 2.005 1.282) 4.104 4.110 ( 5.908 -0.146 4.877) 7.662 4.172 ( -3.833 -1.929 -11.363) 12.146 4.185 ( -0.677 -0.004 -2.873) 2.952 4.344 ( -5.410 -1.395 5.721) 7.996 4.421 ( -10.743 -4.706 -5.536) 12.969 4.673 ( -0.397 -2.577 2.091) 3.342 4.787 ( -5.324 0.701 6.162) 8.174 4.998 ( 0.845 6.993 0.225) 7.048 5.090 ( -3.126 2.774 0.226) 4.185 5.357 ( 5.999 3.416 1.835) 7.143 5.417 ( 3.008 2.582 -7.165) 8.188 5.598 ( 7.399 4.175 2.197) 8.775 5.694 ( 6.834 2.430 -8.452) 11.137 5.772 ( -3.960 -3.305 -5.405) 7.472 5.835 ( 1.536 -2.226 -4.477) 5.230 5.960 ( 0.175 -5.077 -1.696) 5.356 6.029 ( 3.262 -2.083 12.503) 13.088 7.134 ( 5.462 2.412 -1.607) 6.183 7.409 ( -8.512 -7.655 -8.996) 14.560 7.697 ( 5.042 -3.614 -1.045) 6.291 7.885 ( 0.046 6.233 -13.911) 15.244 8.016 ( -7.661 -7.559 4.572) 11.693 8.063 ( 3.919 4.136 3.139) 6.506 8.718 ( 0.133 -4.839 0.654) 4.885 8.791 ( -3.915 -3.311 4.549) 6.854 9.717 ( 9.729 3.013 -1.209) 10.256 10.018 ( -1.322 0.396 1.169) 1.809 10.160 ( 1.016 -1.704 -0.818) 2.146 10.336 ( -7.990 2.637 0.952) 8.468 11.196 ( 5.195 -4.756 0.434) 7.056 11.329 ( -1.127 -5.771 -0.431) 5.896 11.546 ( 0.415 4.901 -4.331) 6.553 11.627 ( -0.369 2.295 7.324) 7.684 11.666 ( -1.280 -0.760 -4.492) 4.732 11.766 ( -4.297 2.637 3.938) 6.397 11.848 ( -0.322 -0.103 -4.230) 4.243 11.876 ( 0.173 1.656 3.891) 4.232 12.300 ( 7.677 5.115 1.743) 9.388 12.671 ( -7.707 -6.969 -1.024) 10.441 14.632 ( 0.572 4.504 -8.638) 9.759 14.813 ( 2.092 0.217 10.036) 10.254 14.865 ( -5.235 -1.702 -5.545) 7.813 14.879 ( -4.072 -0.460 8.251) 9.213 15.309 ( 3.816 1.462 -2.751) 4.926 15.440 ( 4.234 -2.633 -1.695) 5.266 15.567 ( -5.234 -1.540 4.744) 7.230 15.668 ( -8.068 0.657 0.353) 8.103 16.040 ( 1.066 -0.197 4.093) 4.234 16.088 ( -4.892 0.277 2.275) 5.402 16.925 ( 5.084 -3.541 -10.191) 11.926 17.057 ( 3.666 -2.518 -0.701) 4.502 17.246 ( 2.214 2.786 2.114) 4.139 17.337 ( -0.485 6.092 4.115) 7.367 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( -21.138 -6.215 -12.274) 25.221 1.937 ( -24.785 -4.912 -13.953) 28.864 2.374 ( 7.312 9.826 18.581) 22.255 2.456 ( 8.738 10.343 16.014) 20.971 3.015 ( -21.294 -6.551 -17.219) 28.158 3.423 ( -0.026 -4.176 -4.247) 5.956 3.456 ( 1.559 0.518 -1.622) 2.309 3.593 ( -5.531 -6.843 -9.917) 13.258 3.665 ( -3.721 -3.144 -6.102) 7.808 3.737 ( 11.977 5.366 5.084) 14.075 3.772 ( 2.756 0.254 2.615) 3.808 3.892 ( 2.781 2.862 -0.353) 4.006 3.931 ( -3.317 -2.132 -10.249) 10.981 4.064 ( -7.124 -6.319 -1.417) 9.628 4.201 ( 1.786 -1.621 1.436) 2.807 4.249 ( -1.570 0.478 1.492) 2.218 4.356 ( 4.960 1.728 8.513) 10.003 4.573 ( 6.005 8.181 18.943) 21.490 4.635 ( -2.335 3.703 2.323) 4.956 4.920 ( -0.947 1.598 13.100) 13.232 5.020 ( -1.774 1.782 -0.963) 2.693 5.073 ( -2.286 2.087 0.050) 3.096 5.410 ( 3.353 -0.196 1.827) 3.824 5.523 ( 5.806 2.502 2.599) 6.835 5.560 ( -4.233 -2.760 -7.571) 9.103 5.659 ( 0.201 -1.693 -8.562) 8.730 5.779 ( 12.202 3.432 -2.965) 13.018 5.856 ( 1.969 2.970 2.357) 4.272 5.948 ( 2.859 -2.327 3.151) 4.850 6.266 ( 0.902 -4.485 21.196) 21.684 7.117 ( -5.531 -4.637 -11.545) 13.616 7.207 ( 9.396 3.755 -8.600) 13.279 7.556 ( 2.398 -3.735 -16.723) 17.302 7.860 ( -0.080 1.423 -0.577) 1.537 7.901 ( -5.083 -1.541 -2.352) 5.809 8.234 ( 8.135 5.904 -0.532) 10.066 8.583 ( -6.320 -6.504 7.140) 11.542 8.967 ( 4.922 1.017 11.306) 12.373 9.795 ( 5.503 -4.354 -8.742) 11.210 9.943 ( -2.028 -2.497 1.486) 3.543 10.107 ( -6.907 2.344 -5.535) 9.156 10.320 ( -1.116 4.940 3.494) 6.153 11.146 ( 2.680 -8.336 -6.195) 10.726 11.339 ( 2.384 -3.457 3.943) 5.761 11.465 ( -4.788 5.202 -8.711) 11.219 11.548 ( -1.508 -2.366 -4.605) 5.392 11.662 ( -1.839 1.453 -0.409) 2.379 11.716 ( -3.397 3.441 0.030) 4.836 11.947 ( 2.252 -0.114 5.669) 6.101 12.009 ( 0.848 3.178 10.202) 10.719 12.428 ( 6.086 3.184 -4.047) 7.972 12.509 ( -7.287 -4.898 1.636) 8.931 14.536 ( -3.465 2.137 -8.986) 9.865 14.639 ( -4.362 -1.867 -8.354) 9.607 14.923 ( -4.325 -0.172 7.631) 8.773 15.007 ( 1.857 2.020 7.758) 8.229 15.309 ( 2.177 -1.178 -4.415) 5.062 15.499 ( 3.858 -0.348 3.105) 4.964 15.584 ( -5.542 3.402 2.443) 6.947 15.604 ( 1.348 -0.601 5.046) 5.257 15.970 ( -3.511 -1.667 -1.195) 4.066 16.191 ( -0.589 1.539 9.097) 9.245 16.765 ( 0.393 -1.144 -14.588) 14.638 16.968 ( -0.093 -4.820 -13.015) 13.879 17.294 ( -1.921 2.137 6.468) 7.077 17.533 ( 4.385 2.024 9.740) 10.872 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( -23.078 -4.450 -10.614) 25.788 1.356 ( -27.141 -2.056 -10.885) 29.314 2.272 ( -37.515 -8.392 -17.293) 42.153 2.722 ( 4.156 6.035 10.110) 12.486 2.830 ( 5.698 7.473 12.658) 15.765 3.297 ( -4.591 -6.162 -9.700) 12.375 3.360 ( 3.966 -4.458 -3.175) 6.759 3.444 ( -0.904 1.242 -3.340) 3.677 3.554 ( -2.439 -0.562 -1.984) 3.194 3.712 ( -6.664 -1.916 -5.416) 8.799 3.837 ( 3.663 -0.649 -0.660) 3.778 3.900 ( -1.597 2.036 0.942) 2.753 3.994 ( 0.575 -4.017 -0.832) 4.142 4.038 ( 12.720 5.658 3.550) 14.368 4.226 ( -1.868 -0.172 0.428) 1.924 4.287 ( 8.214 -2.557 0.000) 8.603 4.435 ( -0.529 -3.481 2.486) 4.310 4.641 ( -6.103 6.715 -1.415) 9.184 4.878 ( -0.886 4.397 9.954) 10.918 5.015 ( -0.935 -1.337 5.293) 5.539 5.055 ( -1.719 -0.697 3.237) 3.731 5.102 ( -0.312 4.596 7.016) 8.393 5.368 ( 0.166 -1.036 -5.924) 6.016 5.513 ( -0.222 -3.246 -6.794) 7.533 5.564 ( 1.382 0.849 7.908) 8.072 5.683 ( 7.369 2.885 2.390) 8.267 5.916 ( 0.826 1.218 1.111) 1.844 6.004 ( 15.375 2.787 0.782) 15.645 6.063 ( 5.029 0.333 4.993) 7.094 6.511 ( -5.922 -6.111 31.547) 32.674 6.892 ( -2.097 -1.824 -9.789) 10.176 7.243 ( 12.371 4.700 -17.700) 22.100 7.367 ( 2.164 -2.349 -14.604) 14.949 7.785 ( -3.892 -1.099 -2.715) 4.871 7.808 ( -2.134 0.282 -5.280) 5.702 8.350 ( 7.843 2.891 -4.346) 9.421 8.688 ( 1.161 -1.045 17.566) 17.635 9.159 ( 3.708 4.560 2.373) 6.338 9.611 ( -4.754 -11.758 -3.045) 13.043 9.893 ( -11.534 3.160 -7.035) 13.875 10.008 ( 7.236 -0.274 -0.921) 7.300 10.411 ( 0.979 4.797 3.390) 5.954 11.044 ( 2.513 -7.048 -4.405) 8.683 11.298 ( -8.118 2.735 -3.284) 9.174 11.402 ( 3.273 -1.809 -0.908) 3.848 11.500 ( 1.423 0.148 -1.651) 2.185 11.636 ( -1.969 1.386 -0.918) 2.577 11.694 ( -4.299 1.812 1.061) 4.785 11.953 ( -3.498 -1.484 -1.140) 3.967 12.180 ( 0.520 0.988 9.142) 9.210 12.405 ( -1.476 -1.704 -2.016) 3.024 12.443 ( 2.187 1.564 -7.405) 7.878 14.340 ( -6.682 -0.845 -8.288) 10.680 14.510 ( -2.525 0.200 -4.601) 5.252 14.912 ( -6.315 -0.664 3.815) 7.408 15.079 ( -2.887 1.497 1.935) 3.784 15.291 ( 5.183 -2.816 -2.629) 6.458 15.603 ( 4.159 1.965 2.441) 5.208 15.632 ( 1.744 4.157 3.414) 5.655 15.710 ( 3.603 0.397 4.399) 5.700 15.918 ( -1.833 -2.225 2.270) 3.670 16.295 ( -3.609 2.226 9.518) 10.419 16.577 ( -1.084 -0.771 -11.851) 11.926 16.705 ( -4.975 -4.803 -14.447) 16.016 17.356 ( -1.080 0.459 4.250) 4.409 17.717 ( 3.858 0.660 7.922) 8.836 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -24.726 0.000 0.000) 24.726 0.862 ( -28.864 0.000 0.000) 28.864 1.448 ( -47.358 0.000 0.000) 47.358 2.845 ( 1.275 -0.000 -0.000) 1.275 2.955 ( -4.759 0.000 0.000) 4.759 3.219 ( 6.536 -0.000 -0.000) 6.536 3.401 ( 6.420 -0.000 -0.000) 6.420 3.410 ( -1.013 0.000 0.000) 1.013 3.522 ( -0.886 0.000 0.000) 0.886 3.611 ( -0.473 0.000 0.000) 0.473 3.859 ( -0.258 0.000 0.000) 0.258 3.878 ( -4.366 0.000 0.000) 4.366 3.953 ( -1.030 0.000 0.000) 1.030 4.204 ( -0.376 0.000 0.000) 0.376 4.277 ( 9.389 -0.000 -0.000) 9.389 4.388 ( 7.104 -0.000 -0.000) 7.104 4.425 ( 1.864 -0.000 -0.000) 1.864 4.541 ( -6.048 0.000 0.000) 6.048 4.932 ( -4.820 0.000 0.000) 4.820 4.944 ( -5.662 0.000 0.000) 5.662 5.087 ( -0.397 0.000 0.000) 0.397 5.139 ( -2.727 0.000 0.000) 2.727 5.393 ( 2.773 -0.000 -0.000) 2.773 5.487 ( 5.214 -0.000 -0.000) 5.214 5.618 ( -2.211 0.000 0.000) 2.211 5.854 ( 8.621 -0.000 -0.000) 8.621 5.932 ( 1.452 -0.000 -0.000) 1.452 6.175 ( 3.912 -0.000 -0.000) 3.912 6.251 ( 13.888 -0.000 -0.000) 13.888 6.802 ( -0.020 0.000 0.000) 0.020 6.805 ( -5.031 0.000 0.000) 5.031 7.086 ( 6.620 -0.000 -0.000) 6.620 7.306 ( 2.229 -0.000 -0.000) 2.229 7.718 ( -2.851 0.000 0.000) 2.851 7.721 ( -2.530 0.000 0.000) 2.530 8.435 ( 6.015 -0.000 -0.000) 6.015 8.918 ( 7.695 -0.000 -0.000) 7.695 9.177 ( 0.751 -0.000 -0.000) 0.751 9.483 ( -5.304 0.000 0.000) 5.304 9.652 ( -14.033 0.000 0.000) 14.033 10.133 ( 9.974 -0.000 -0.000) 9.974 10.493 ( 1.950 -0.000 -0.000) 1.950 11.013 ( 2.108 -0.000 -0.000) 2.108 11.170 ( -7.546 0.000 0.000) 7.546 11.433 ( 3.256 -0.000 -0.000) 3.256 11.523 ( 2.708 -0.000 -0.000) 2.708 11.607 ( -1.808 0.000 0.000) 1.808 11.647 ( -3.835 0.000 0.000) 3.835 11.839 ( -8.414 0.000 0.000) 8.414 12.182 ( -4.842 0.000 0.000) 4.842 12.372 ( -2.819 0.000 0.000) 2.819 12.423 ( 5.520 -0.000 -0.000) 5.520 14.167 ( -6.401 0.000 0.000) 6.401 14.439 ( -2.865 0.000 0.000) 2.865 14.841 ( -5.496 0.000 0.000) 5.496 15.041 ( -3.359 0.000 0.000) 3.359 15.346 ( 6.067 -0.000 -0.000) 6.067 15.693 ( 4.164 -0.000 -0.000) 4.164 15.715 ( 2.900 -0.000 -0.000) 2.900 15.828 ( 5.789 -0.000 -0.000) 5.789 15.921 ( 0.815 -0.000 -0.000) 0.815 16.352 ( -5.620 0.000 0.000) 5.620 16.411 ( -9.038 0.000 0.000) 9.038 16.478 ( -0.638 0.000 0.000) 0.638 17.372 ( -0.826 0.000 0.000) 0.826 17.845 ( 3.959 -0.000 -0.000) 3.959 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 0.000 13.146 22.477) 26.040 1.886 ( 0.000 11.421 25.426) 27.874 2.583 ( -0.000 -4.400 -7.318) 8.539 2.964 ( 0.000 3.242 5.533) 6.413 3.132 ( -0.000 -4.223 -18.758) 19.227 3.176 ( 0.000 0.508 10.514) 10.526 3.297 ( 0.000 2.409 7.545) 7.920 3.527 ( 0.000 4.411 14.263) 14.929 3.664 ( 0.000 4.151 2.306) 4.749 3.673 ( 0.000 4.173 1.787) 4.539 3.747 ( 0.000 1.001 -0.674) 1.207 3.947 ( 0.000 3.695 8.889) 9.626 4.033 ( -0.000 -5.419 -4.468) 7.023 4.042 ( -0.000 -1.582 -6.484) 6.674 4.159 ( -0.000 -6.906 -4.968) 8.507 4.371 ( -0.000 -4.609 -2.488) 5.237 4.427 ( -0.000 -6.774 -2.569) 7.245 4.461 ( 0.000 4.249 -5.526) 6.971 4.704 ( 0.000 -0.743 9.932) 9.960 4.923 ( 0.000 2.097 4.533) 4.995 5.071 ( 0.000 5.718 -10.556) 12.006 5.155 ( 0.000 5.580 1.041) 5.677 5.244 ( 0.000 1.970 -3.261) 3.810 5.308 ( -0.000 0.928 -4.351) 4.449 5.391 ( 0.000 8.487 6.618) 10.762 5.596 ( -0.000 2.843 -8.539) 9.000 5.822 ( -0.000 -3.502 -1.364) 3.758 5.848 ( -0.000 -4.366 -4.557) 6.310 5.886 ( -0.000 -3.105 6.266) 6.993 5.987 ( -0.000 -3.976 -5.325) 6.646 7.056 ( 0.000 1.001 -1.532) 1.830 7.567 ( -0.000 -10.978 -7.920) 13.536 7.644 ( -0.000 -5.096 -4.636) 6.890 7.886 ( 0.000 6.965 -7.822) 10.474 7.921 ( 0.000 7.607 -0.531) 7.626 8.207 ( -0.000 -13.147 3.261) 13.545 8.671 ( -0.000 -5.638 3.792) 6.795 8.898 ( -0.000 -3.345 -1.418) 3.633 9.557 ( 0.000 3.155 0.950) 3.295 10.009 ( 0.000 8.562 3.082) 9.100 10.155 ( -0.000 -6.827 -0.548) 6.849 10.463 ( 0.000 2.571 -0.000) 2.571 11.117 ( -0.000 -6.058 2.223) 6.453 11.353 ( -0.000 -5.073 -2.763) 5.777 11.517 ( 0.000 3.587 0.504) 3.623 11.625 ( 0.000 2.283 9.088) 9.371 11.682 ( 0.000 1.268 0.165) 1.279 11.857 ( -0.000 0.084 -5.006) 5.007 11.859 ( -0.000 0.385 -4.069) 4.087 11.895 ( 0.000 2.904 1.542) 3.288 12.158 ( 0.000 6.165 7.516) 9.721 12.793 ( -0.000 -8.128 -4.044) 9.079 14.623 ( 0.000 6.165 -7.542) 9.740 14.773 ( 0.000 -0.251 10.491) 10.494 14.921 ( 0.000 -0.228 8.902) 8.905 15.018 ( -0.000 -1.785 -6.804) 7.035 15.256 ( 0.000 2.321 -3.457) 4.164 15.320 ( -0.000 -6.655 0.485) 6.673 15.675 ( -0.000 -1.738 0.645) 1.854 15.850 ( 0.000 2.832 -2.938) 4.081 15.962 ( 0.000 -0.080 9.655) 9.655 16.365 ( -0.000 -7.644 4.767) 9.009 16.627 ( -0.000 0.453 -2.380) 2.422 17.020 ( -0.000 2.952 -12.711) 13.049 17.188 ( 0.000 -1.046 12.039) 12.084 17.368 ( 0.000 9.011 -1.411) 9.120 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( 2.788 10.856 19.682) 22.649 2.229 ( -5.507 1.220 4.963) 7.513 2.374 ( -7.683 3.528 6.770) 10.831 2.646 ( -20.627 -1.363 -9.992) 22.961 3.205 ( 9.155 2.563 0.122) 9.507 3.244 ( 9.705 -3.957 -1.584) 10.600 3.442 ( 3.522 2.591 3.616) 5.674 3.471 ( 0.835 -5.153 -7.512) 9.148 3.658 ( -1.007 0.300 -7.563) 7.636 3.743 ( -0.999 -0.042 -2.376) 2.578 3.806 ( -3.809 -3.783 -3.354) 6.330 3.876 ( -1.598 -3.017 -4.322) 5.508 4.079 ( -2.935 0.040 -2.570) 3.902 4.121 ( -5.295 -2.574 -0.661) 5.924 4.170 ( 2.567 1.054 5.726) 6.363 4.228 ( 2.947 12.150 20.865) 24.324 4.419 ( 1.789 -3.270 -0.410) 3.749 4.455 ( -0.049 3.109 2.007) 3.701 4.751 ( -7.159 -4.537 4.387) 9.544 4.951 ( -3.382 1.502 8.240) 9.033 5.064 ( 1.680 4.661 3.255) 5.928 5.180 ( -4.764 4.433 -1.397) 6.656 5.247 ( 5.046 1.967 -4.447) 7.008 5.318 ( 5.045 1.193 0.021) 5.184 5.499 ( 3.845 0.248 -6.983) 7.976 5.569 ( 4.418 3.953 -2.336) 6.372 5.723 ( -1.943 -5.533 -5.953) 8.357 5.815 ( 2.376 -2.193 2.304) 3.970 5.896 ( -2.387 1.262 0.746) 2.801 6.075 ( 9.066 -1.344 11.012) 14.327 7.038 ( 2.465 1.039 -5.382) 6.010 7.284 ( -4.336 -8.692 -13.881) 16.942 7.472 ( 1.561 -4.317 -16.010) 16.655 7.879 ( -1.356 3.842 -0.463) 4.100 8.006 ( 6.255 7.431 -4.470) 10.693 8.129 ( -7.135 -7.958 5.186) 11.880 8.677 ( 1.884 -4.567 1.374) 5.128 8.899 ( -1.240 -7.509 13.128) 15.174 9.586 ( 4.473 4.929 -8.549) 10.835 10.060 ( -3.006 -4.191 0.610) 5.193 10.131 ( 2.011 4.824 0.159) 5.229 10.454 ( -3.947 2.090 0.356) 4.481 11.063 ( 1.899 -6.062 -5.246) 8.238 11.298 ( 0.368 -5.859 1.970) 6.192 11.534 ( -0.267 5.445 -6.997) 8.870 11.591 ( -0.782 -4.021 -1.008) 4.219 11.718 ( -1.971 0.881 -4.718) 5.188 11.800 ( -1.026 2.969 4.268) 5.299 11.891 ( 0.976 2.592 5.106) 5.809 12.014 ( -0.939 3.649 8.422) 9.226 12.312 ( 2.160 3.074 5.288) 6.487 12.662 ( -2.673 -5.533 -3.142) 6.901 14.580 ( -0.293 5.774 -6.956) 9.045 14.840 ( -6.728 -2.675 -5.445) 9.059 14.917 ( 1.634 -0.086 7.983) 8.149 15.028 ( -1.030 1.905 7.169) 7.489 15.260 ( 0.740 0.575 -1.415) 1.697 15.337 ( 5.882 -0.806 -0.052) 5.937 15.655 ( -2.476 -2.096 2.264) 3.956 15.797 ( -6.275 2.506 0.026) 6.757 16.113 ( -0.526 -1.076 9.682) 9.756 16.232 ( -8.624 -1.873 3.338) 9.435 16.669 ( 8.345 -3.455 -8.128) 12.150 16.887 ( 2.545 1.120 -13.162) 13.453 17.317 ( 0.927 -0.188 7.245) 7.306 17.441 ( 0.425 5.268 3.572) 6.379 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( -21.054 -3.774 -7.670) 22.723 2.113 ( -22.464 -1.748 -9.611) 24.496 2.576 ( 4.248 9.101 14.764) 17.857 2.742 ( -0.493 10.311 21.519) 23.867 3.151 ( -10.951 -4.341 -3.500) 12.290 3.299 ( -6.969 -4.434 -8.028) 11.519 3.370 ( 7.559 -0.844 -1.850) 7.828 3.420 ( -0.906 -6.289 -13.944) 15.324 3.604 ( -0.523 -1.920 -3.526) 4.048 3.635 ( 8.622 2.244 0.408) 8.919 3.748 ( 3.006 -0.069 -2.317) 3.796 3.860 ( -3.201 -2.674 -5.659) 7.030 3.910 ( 0.497 3.708 3.809) 5.339 4.085 ( -1.783 -2.002 -1.800) 3.229 4.246 ( -8.716 -1.953 0.881) 8.975 4.290 ( -3.228 -2.467 1.723) 4.413 4.433 ( 0.828 2.035 4.475) 4.986 4.726 ( 1.151 2.226 4.739) 5.361 4.793 ( 5.456 9.533 14.853) 18.473 5.046 ( -0.015 0.769 2.525) 2.640 5.085 ( -2.572 -0.175 -0.264) 2.592 5.164 ( -5.054 5.175 7.551) 10.456 5.272 ( 6.904 -2.745 -5.678) 9.351 5.473 ( 6.186 0.623 1.139) 6.320 5.483 ( 2.452 0.047 -4.900) 5.479 5.548 ( 2.527 -4.714 -2.233) 5.796 5.629 ( 4.123 1.298 -1.834) 4.696 5.871 ( 6.261 -1.632 -0.122) 6.471 5.950 ( -1.236 4.907 3.851) 6.358 6.401 ( 12.094 -2.213 16.419) 20.512 6.991 ( -2.238 -2.483 -10.635) 11.148 7.009 ( 1.370 -0.153 -9.518) 9.617 7.278 ( 2.946 -3.063 -13.029) 13.704 7.857 ( -1.804 1.840 -3.343) 4.221 7.995 ( -8.983 -4.000 2.134) 10.062 8.113 ( 7.550 4.365 -3.305) 9.326 8.695 ( 0.600 -4.326 5.845) 7.296 9.072 ( 2.177 -1.332 15.885) 16.089 9.528 ( 5.791 0.532 -15.774) 16.812 9.981 ( -3.324 -3.323 1.107) 4.828 10.169 ( -3.602 3.402 -0.967) 5.048 10.420 ( -3.162 2.678 1.266) 4.332 10.966 ( 2.476 -5.521 -5.465) 8.153 11.308 ( 2.305 -3.552 1.905) 4.643 11.468 ( 0.246 1.295 -4.816) 4.993 11.515 ( -5.112 0.304 -2.131) 5.547 11.686 ( -0.559 1.526 -0.535) 1.711 11.826 ( -4.204 2.754 2.183) 5.479 11.978 ( 0.517 0.045 2.916) 2.962 12.140 ( 1.264 2.342 6.970) 7.461 12.375 ( -0.360 0.933 -0.549) 1.141 12.559 ( -3.227 -3.013 -0.326) 4.426 14.537 ( -1.821 4.099 -4.061) 6.051 14.628 ( -9.050 -2.890 -4.038) 10.322 15.034 ( 0.577 0.901 4.470) 4.597 15.103 ( -1.046 1.292 5.367) 5.619 15.237 ( 0.041 -1.044 -2.895) 3.077 15.442 ( 6.873 0.615 0.697) 6.936 15.637 ( -1.365 -1.919 2.281) 3.279 15.733 ( -6.014 3.086 1.349) 6.893 16.047 ( -7.801 -2.650 3.096) 8.801 16.336 ( 0.921 2.284 10.240) 10.532 16.585 ( 0.871 -1.047 -9.505) 9.602 16.760 ( 1.926 -2.728 -12.304) 12.749 17.388 ( -0.519 0.686 3.336) 3.445 17.563 ( 4.743 1.643 4.031) 6.438 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( -23.855 0.000 0.000) 23.855 1.681 ( -26.144 0.000 0.000) 26.144 2.709 ( -35.914 0.000 0.000) 35.914 2.778 ( 2.700 -0.000 -0.000) 2.700 3.050 ( -2.226 0.000 0.000) 2.226 3.091 ( 2.082 -0.000 -0.000) 2.082 3.245 ( 3.383 -0.000 -0.000) 3.383 3.430 ( 1.644 -0.000 -0.000) 1.644 3.563 ( -1.121 0.000 0.000) 1.121 3.750 ( 5.041 -0.000 -0.000) 5.041 3.785 ( -5.320 0.000 0.000) 5.320 3.863 ( 11.419 -0.000 -0.000) 11.419 3.973 ( -5.852 0.000 0.000) 5.852 3.985 ( 2.778 -0.000 -0.000) 2.778 4.171 ( 2.829 -0.000 -0.000) 2.829 4.261 ( -2.348 0.000 0.000) 2.348 4.470 ( -1.432 0.000 0.000) 1.432 4.753 ( -4.570 0.000 0.000) 4.570 5.010 ( 2.814 -0.000 -0.000) 2.814 5.052 ( -0.512 0.000 0.000) 0.512 5.070 ( -2.490 0.000 0.000) 2.490 5.190 ( 0.143 -0.000 -0.000) 0.143 5.331 ( 3.343 -0.000 -0.000) 3.343 5.342 ( -0.467 0.000 0.000) 0.467 5.557 ( 9.137 -0.000 -0.000) 9.137 5.651 ( 0.286 -0.000 -0.000) 0.286 5.777 ( 16.111 -0.000 -0.000) 16.111 5.941 ( 0.872 -0.000 -0.000) 0.872 6.012 ( 5.059 -0.000 -0.000) 5.059 6.752 ( 13.305 -0.000 -0.000) 13.305 6.858 ( -1.352 0.000 0.000) 1.352 6.912 ( -1.952 0.000 0.000) 1.952 7.219 ( 3.373 -0.000 -0.000) 3.373 7.801 ( -2.633 0.000 0.000) 2.633 7.867 ( -7.509 0.000 0.000) 7.509 8.222 ( 7.754 -0.000 -0.000) 7.754 8.759 ( 3.217 -0.000 -0.000) 3.217 9.211 ( -2.282 0.000 0.000) 2.282 9.474 ( 7.110 -0.000 -0.000) 7.110 9.949 ( 0.132 -0.000 -0.000) 0.132 10.052 ( -11.312 0.000 0.000) 11.312 10.438 ( 1.051 -0.000 -0.000) 1.051 10.939 ( 2.641 -0.000 -0.000) 2.641 11.343 ( 2.944 -0.000 -0.000) 2.944 11.409 ( -7.392 0.000 0.000) 7.392 11.457 ( 1.481 -0.000 -0.000) 1.481 11.673 ( -2.015 0.000 0.000) 2.015 11.782 ( -4.986 0.000 0.000) 4.986 11.981 ( -1.690 0.000 0.000) 1.690 12.254 ( 4.809 -0.000 -0.000) 4.809 12.321 ( -4.046 0.000 0.000) 4.046 12.495 ( -4.187 0.000 0.000) 4.187 14.426 ( -10.625 0.000 0.000) 10.625 14.514 ( -1.702 0.000 0.000) 1.702 15.026 ( -5.306 0.000 0.000) 5.306 15.164 ( -3.749 0.000 0.000) 3.749 15.184 ( 4.031 -0.000 -0.000) 4.031 15.548 ( 5.879 -0.000 -0.000) 5.879 15.639 ( 0.938 -0.000 -0.000) 0.938 15.717 ( 0.021 -0.000 -0.000) 0.021 15.971 ( -4.404 0.000 0.000) 4.404 16.448 ( -0.340 0.000 0.000) 0.340 16.509 ( -1.456 0.000 0.000) 1.456 16.614 ( -3.499 0.000 0.000) 3.499 17.401 ( -1.001 0.000 0.000) 1.001 17.684 ( 6.370 -0.000 -0.000) 6.370 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( -0.000 -3.484 -7.341) 8.126 2.476 ( -0.000 -0.323 -3.245) 3.261 2.509 ( 0.000 10.235 17.608) 20.366 2.874 ( 0.000 7.893 15.555) 17.443 3.094 ( -0.000 0.057 -1.559) 1.560 3.156 ( -0.000 -3.652 -3.459) 5.030 3.309 ( -0.000 -3.575 -2.267) 4.233 3.489 ( 0.000 1.392 2.967) 3.278 3.522 ( -0.000 -5.244 -18.274) 19.011 3.612 ( -0.000 -2.134 -5.043) 5.476 3.781 ( -0.000 -1.486 -1.737) 2.286 3.908 ( 0.000 5.163 2.253) 5.633 4.070 ( -0.000 -5.653 -1.550) 5.862 4.090 ( -0.000 -3.441 -7.552) 8.299 4.245 ( 0.000 3.480 6.263) 7.165 4.371 ( -0.000 -4.104 7.198) 8.286 4.449 ( 0.000 4.440 -4.055) 6.013 4.643 ( 0.000 11.842 19.698) 22.984 4.782 ( -0.000 -2.467 -2.909) 3.814 5.088 ( -0.000 -2.045 -5.547) 5.912 5.106 ( 0.000 0.572 3.073) 3.126 5.176 ( 0.000 -0.656 10.650) 10.670 5.234 ( 0.000 4.233 2.879) 5.119 5.371 ( 0.000 3.826 -2.496) 4.568 5.438 ( 0.000 1.893 2.002) 2.755 5.502 ( 0.000 3.230 -3.226) 4.565 5.602 ( -0.000 -7.756 -5.972) 9.789 5.754 ( -0.000 -2.456 -1.042) 2.668 6.011 ( -0.000 -1.081 2.649) 2.861 6.085 ( 0.000 3.806 7.750) 8.634 6.964 ( -0.000 0.337 -4.144) 4.158 7.078 ( -0.000 -6.154 -11.115) 12.705 7.234 ( -0.000 -3.148 -12.884) 13.263 7.926 ( 0.000 5.487 -6.002) 8.132 7.942 ( 0.000 1.043 1.902) 2.169 8.191 ( -0.000 -4.839 3.297) 5.856 8.634 ( -0.000 -2.234 0.387) 2.268 9.044 ( -0.000 -8.978 19.513) 21.479 9.441 ( 0.000 6.926 -17.167) 18.511 10.044 ( -0.000 -3.191 -0.069) 3.192 10.185 ( 0.000 4.262 2.152) 4.774 10.500 ( 0.000 1.363 0.144) 1.371 10.923 ( -0.000 -4.758 -5.903) 7.582 11.274 ( -0.000 -3.577 1.399) 3.841 11.462 ( -0.000 -0.190 -4.862) 4.866 11.608 ( 0.000 0.812 1.123) 1.386 11.673 ( -0.000 1.207 -3.490) 3.693 11.896 ( 0.000 2.353 3.458) 4.183 11.967 ( 0.000 1.055 4.490) 4.613 12.128 ( 0.000 2.258 4.630) 5.151 12.384 ( 0.000 1.139 3.906) 4.069 12.602 ( -0.000 -3.105 -2.523) 4.001 14.551 ( 0.000 3.735 -4.327) 5.716 14.828 ( -0.000 -1.746 -2.858) 3.349 14.994 ( 0.000 1.009 5.394) 5.488 15.128 ( 0.000 1.571 4.677) 4.934 15.236 ( -0.000 -2.719 -1.116) 2.939 15.286 ( 0.000 2.268 -0.338) 2.293 15.673 ( -0.000 -1.045 0.528) 1.171 15.870 ( 0.000 1.843 0.722) 1.979 16.272 ( 0.000 0.784 12.815) 12.839 16.319 ( -0.000 -4.290 0.740) 4.353 16.484 ( -0.000 -1.625 -3.409) 3.776 16.695 ( -0.000 1.438 -15.270) 15.338 17.379 ( 0.000 -0.629 4.098) 4.146 17.505 ( 0.000 2.946 1.782) 3.443 ======================= Grid point 25 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( -14.504 0.000 0.000) 14.504 2.324 ( -14.789 0.000 0.000) 14.789 2.722 ( 0.941 -0.000 -0.000) 0.941 3.050 ( 1.763 -0.000 -0.000) 1.763 3.081 ( -1.310 0.000 0.000) 1.310 3.180 ( -3.032 0.000 0.000) 3.032 3.228 ( 7.353 -0.000 -0.000) 7.353 3.450 ( 12.955 -0.000 -0.000) 12.955 3.473 ( -6.795 0.000 0.000) 6.795 3.576 ( 0.146 -0.000 -0.000) 0.146 3.755 ( -1.764 0.000 0.000) 1.764 3.878 ( -9.666 0.000 0.000) 9.666 3.965 ( -0.543 0.000 0.000) 0.543 4.055 ( 0.983 -0.000 -0.000) 0.983 4.308 ( -0.311 0.000 0.000) 0.311 4.405 ( -6.403 0.000 0.000) 6.403 4.436 ( 2.268 -0.000 -0.000) 2.268 4.727 ( 1.558 -0.000 -0.000) 1.558 4.940 ( 0.994 -0.000 -0.000) 0.994 4.981 ( 4.966 -0.000 -0.000) 4.966 5.112 ( -0.596 0.000 0.000) 0.596 5.193 ( -4.473 0.000 0.000) 4.473 5.351 ( 4.884 -0.000 -0.000) 4.884 5.380 ( -5.267 0.000 0.000) 5.267 5.412 ( 1.929 -0.000 -0.000) 1.929 5.495 ( -0.864 0.000 0.000) 0.864 5.569 ( 5.214 -0.000 -0.000) 5.214 5.772 ( 4.677 -0.000 -0.000) 4.677 6.014 ( -0.901 0.000 0.000) 0.901 6.277 ( 14.273 -0.000 -0.000) 14.273 6.936 ( -0.112 0.000 0.000) 0.112 6.952 ( -2.753 0.000 0.000) 2.753 7.140 ( 1.542 -0.000 -0.000) 1.542 7.876 ( -2.684 0.000 0.000) 2.684 8.014 ( 5.708 -0.000 -0.000) 5.708 8.124 ( -7.927 0.000 0.000) 7.927 8.664 ( 3.860 -0.000 -0.000) 3.860 9.244 ( 5.129 -0.000 -0.000) 5.129 9.274 ( -1.406 0.000 0.000) 1.406 10.014 ( -2.197 0.000 0.000) 2.197 10.218 ( -0.782 0.000 0.000) 0.782 10.484 ( -2.892 0.000 0.000) 2.892 10.871 ( 1.613 -0.000 -0.000) 1.613 11.277 ( 1.235 -0.000 -0.000) 1.235 11.432 ( 0.358 -0.000 -0.000) 0.358 11.578 ( -4.202 0.000 0.000) 4.202 11.681 ( 1.593 -0.000 -0.000) 1.593 11.909 ( -2.732 0.000 0.000) 2.732 11.999 ( -0.139 0.000 0.000) 0.139 12.174 ( 0.851 -0.000 -0.000) 0.851 12.403 ( -1.441 0.000 0.000) 1.441 12.566 ( -0.811 0.000 0.000) 0.811 14.537 ( -0.181 0.000 0.000) 0.181 14.734 ( -8.339 0.000 0.000) 8.339 15.049 ( 1.512 -0.000 -0.000) 1.512 15.163 ( -0.783 0.000 0.000) 0.783 15.213 ( -0.057 0.000 0.000) 0.057 15.345 ( 6.211 -0.000 -0.000) 6.211 15.662 ( -1.194 0.000 0.000) 1.194 15.841 ( -5.357 0.000 0.000) 5.357 16.199 ( -10.076 0.000 0.000) 10.076 16.402 ( 2.407 -0.000 -0.000) 2.407 16.537 ( -0.415 0.000 0.000) 0.415 16.568 ( 6.311 -0.000 -0.000) 6.311 17.409 ( 0.633 -0.000 -0.000) 0.633 17.543 ( 2.074 -0.000 -0.000) 2.074 ======================= Grid point 57 (17/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 0.000 0.000 31.869) 31.869 1.236 ( 0.000 0.000 31.869) 31.869 2.369 ( 0.000 0.000 56.529) 56.529 2.808 ( -0.000 0.000 -0.145) 0.145 2.808 ( 0.000 -0.000 -0.145) 0.145 3.362 ( -0.000 -0.000 -3.578) 3.578 3.394 ( -0.000 -0.000 -2.836) 2.836 3.479 ( -0.000 0.000 -3.325) 3.325 3.479 ( 0.000 0.000 -3.325) 3.325 3.726 ( -0.000 0.000 -1.007) 1.007 3.726 ( 0.000 0.000 -1.007) 1.007 3.732 ( 0.000 0.000 6.947) 6.947 4.105 ( -0.000 -0.000 -5.824) 5.824 4.401 ( -0.000 -0.000 -4.912) 4.912 4.401 ( -0.000 0.000 -4.912) 4.912 4.411 ( 0.000 0.000 16.128) 16.128 4.560 ( -0.000 -0.000 -18.250) 18.250 4.568 ( -0.000 0.000 -2.761) 2.761 4.568 ( -0.000 -0.000 -2.761) 2.761 4.820 ( 0.000 0.000 6.112) 6.112 4.820 ( 0.000 0.000 6.112) 6.112 5.084 ( 0.000 0.000 1.403) 1.403 5.084 ( 0.000 0.000 1.403) 1.403 5.391 ( -0.000 -0.000 -6.884) 6.884 5.391 ( -0.000 0.000 -6.884) 6.884 5.409 ( -0.000 -0.000 -3.849) 3.849 5.951 ( -0.000 -0.000 -2.492) 2.492 5.951 ( -0.000 -0.000 -2.492) 2.492 6.008 ( -0.000 -0.000 -6.256) 6.256 6.177 ( -0.000 -0.000 -11.799) 11.799 7.023 ( 0.000 0.000 2.643) 2.643 7.600 ( 0.000 0.000 12.693) 12.693 7.793 ( -0.000 -0.000 -0.112) 0.112 7.793 ( 0.000 0.000 -0.112) 0.112 8.055 ( -0.000 -0.000 -14.745) 14.745 8.710 ( -0.000 0.000 -8.696) 8.696 8.710 ( 0.000 -0.000 -8.696) 8.696 8.733 ( 0.000 0.000 7.268) 7.268 9.634 ( 0.000 0.000 6.716) 6.716 9.634 ( 0.000 0.000 6.716) 6.716 10.354 ( -0.000 -0.000 0.585) 0.585 10.354 ( 0.000 0.000 0.585) 0.585 11.272 ( 0.000 -0.000 8.076) 8.076 11.272 ( 0.000 -0.000 8.076) 8.076 11.475 ( -0.000 -0.000 -2.108) 2.108 11.475 ( -0.000 -0.000 -2.108) 2.108 11.676 ( 0.000 0.000 4.644) 4.644 11.676 ( 0.000 0.000 4.644) 4.644 11.821 ( 0.000 0.000 13.078) 13.078 12.066 ( -0.000 -0.000 -12.297) 12.297 12.066 ( -0.000 -0.000 -12.297) 12.297 13.078 ( -0.000 -0.000 -9.160) 9.160 14.605 ( -0.000 -0.000 -6.667) 6.667 14.613 ( 0.000 0.000 9.997) 9.997 15.015 ( 0.000 -0.000 1.032) 1.032 15.015 ( 0.000 0.000 1.032) 1.032 15.406 ( -0.000 -0.000 -16.029) 16.029 15.663 ( -0.000 -0.000 -5.825) 5.825 15.663 ( -0.000 0.000 -5.825) 5.825 15.840 ( 0.000 0.000 3.051) 3.051 15.840 ( 0.000 0.000 3.051) 3.051 16.613 ( 0.000 0.000 11.606) 11.606 16.613 ( 0.000 0.000 11.606) 11.606 16.846 ( -0.000 -0.000 -4.620) 4.620 17.027 ( 0.000 0.000 15.397) 15.397 17.125 ( -0.000 -0.000 -11.216) 11.216 ======================= Grid point 58 (18/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 3.195 1.845 30.490) 30.712 1.707 ( 5.081 2.934 28.767) 29.359 2.631 ( -12.629 -7.292 -2.213) 14.750 2.884 ( -4.464 -2.577 0.381) 5.169 3.111 ( 6.607 3.814 39.928) 40.651 3.186 ( -2.518 -1.454 -8.229) 8.728 3.384 ( 5.874 3.391 2.020) 7.077 3.449 ( 3.413 1.970 -3.642) 5.366 3.574 ( 8.396 4.847 -2.004) 9.900 3.684 ( -2.370 -1.368 1.606) 3.173 3.714 ( 0.404 0.233 -3.477) 3.508 3.886 ( 4.492 2.594 7.221) 8.891 4.020 ( -2.305 -1.331 -3.426) 4.339 4.216 ( -4.497 -2.597 -10.015) 11.281 4.270 ( -5.793 -3.345 -3.993) 7.790 4.319 ( -5.794 -3.345 -10.745) 12.658 4.502 ( -3.857 -2.227 0.965) 4.557 4.543 ( 0.547 0.316 -3.384) 3.442 4.694 ( 4.917 2.839 14.461) 15.536 4.876 ( -0.433 -0.250 5.601) 5.623 4.885 ( -4.422 -2.553 -0.126) 5.107 5.128 ( -1.912 -1.104 7.308) 7.634 5.191 ( 7.535 4.350 -2.747) 9.124 5.200 ( 0.390 0.225 -5.755) 5.773 5.408 ( 6.196 3.577 -4.114) 8.253 5.475 ( 7.914 4.569 -6.432) 11.175 5.885 ( -2.223 -1.283 -2.223) 3.395 5.895 ( -2.457 -1.419 -5.362) 6.067 5.963 ( 2.124 1.226 2.152) 3.263 6.030 ( 0.157 0.090 -10.272) 10.273 7.042 ( 1.535 0.887 -1.653) 2.424 7.693 ( -6.393 -3.691 -8.412) 11.192 7.735 ( 1.486 0.858 -13.028) 13.140 7.755 ( -0.998 -0.576 7.897) 7.981 7.880 ( 4.345 2.509 -8.231) 9.640 8.412 ( -12.697 -7.331 -0.210) 14.663 8.805 ( 5.008 2.891 -3.688) 6.859 8.806 ( -1.002 -0.578 7.042) 7.136 9.613 ( -1.448 -0.836 2.767) 3.233 9.834 ( 6.678 3.855 3.555) 8.491 10.305 ( -2.428 -1.402 -1.998) 3.443 10.371 ( -1.158 -0.669 1.117) 1.742 11.262 ( -2.190 -1.264 2.487) 3.546 11.369 ( 1.244 0.718 -4.169) 4.410 11.463 ( 0.432 0.250 -0.393) 0.635 11.551 ( 2.806 1.620 8.468) 9.067 11.717 ( -1.707 -0.985 5.927) 6.246 11.776 ( -0.602 -0.348 10.287) 10.311 11.885 ( -1.643 -0.949 -11.139) 11.300 11.887 ( -1.436 -0.829 -8.653) 8.810 12.075 ( 6.164 3.559 9.652) 11.993 12.907 ( -4.767 -2.752 -8.222) 9.894 14.538 ( 1.833 1.058 -6.959) 7.273 14.763 ( 1.440 0.831 10.936) 11.062 14.995 ( -2.938 -1.696 -1.691) 3.791 14.996 ( -3.898 -2.251 4.392) 6.289 15.234 ( 1.120 0.646 -8.956) 9.049 15.524 ( -3.003 -1.734 -4.345) 5.559 15.628 ( -0.486 -0.280 -1.306) 1.422 15.804 ( -5.520 -3.187 3.719) 7.379 15.970 ( 3.621 2.090 7.093) 8.234 16.368 ( -17.147 -9.900 7.235) 21.080 16.939 ( 3.299 1.905 -12.260) 12.838 16.956 ( 9.579 5.531 10.778) 15.444 17.021 ( 7.844 4.529 -10.447) 13.826 17.204 ( 0.617 0.356 11.692) 11.714 ======================= Grid point 59 (19/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.109 ( 5.640 3.256 26.886) 27.664 2.148 ( 4.653 2.686 21.563) 22.222 2.275 ( -18.121 -10.462 -1.126) 20.954 2.490 ( -19.560 -11.293 -12.969) 26.044 3.247 ( 3.790 2.188 -0.293) 4.386 3.429 ( 6.667 3.849 3.119) 8.307 3.455 ( 0.300 0.173 -2.284) 2.310 3.494 ( 2.806 1.620 -3.810) 5.001 3.651 ( 0.252 0.145 -7.002) 7.008 3.700 ( 0.869 0.502 3.516) 3.657 3.897 ( -6.219 -3.591 -2.272) 7.532 3.925 ( -5.964 -3.443 -6.249) 9.299 3.993 ( -2.494 -1.440 -14.401) 14.686 4.027 ( 13.444 7.762 25.523) 29.873 4.146 ( -1.488 -0.859 -0.653) 1.838 4.204 ( 2.729 1.576 6.254) 7.003 4.459 ( -2.760 -1.594 4.632) 5.622 4.471 ( -8.104 -4.679 -0.950) 9.406 4.729 ( -6.308 -3.642 0.020) 7.284 4.938 ( -1.416 -0.817 9.492) 9.632 4.959 ( 3.074 1.775 10.418) 11.006 5.054 ( -1.113 -0.643 -2.845) 3.122 5.273 ( 6.666 3.849 -4.528) 8.930 5.340 ( 6.169 3.562 3.539) 7.955 5.516 ( 7.672 4.430 -8.563) 12.321 5.520 ( 7.939 4.583 -1.877) 9.357 5.738 ( -5.236 -3.023 -6.817) 9.112 5.833 ( -1.546 -0.893 -0.935) 2.015 5.934 ( 1.926 1.112 -6.652) 7.014 6.176 ( 8.185 4.726 12.689) 15.822 7.043 ( 3.216 1.857 -5.700) 6.803 7.355 ( -8.341 -4.815 -15.614) 18.345 7.542 ( 1.562 0.902 -19.639) 19.721 7.823 ( 0.534 0.308 1.269) 1.411 7.957 ( 7.461 4.307 -1.312) 8.714 8.184 ( -12.074 -6.971 1.635) 14.038 8.821 ( -3.700 -2.136 5.681) 7.108 8.900 ( 1.312 0.757 7.007) 7.169 9.635 ( 4.635 2.676 -5.001) 7.325 9.979 ( 4.268 2.464 1.833) 5.258 10.209 ( -3.870 -2.234 -3.033) 5.401 10.333 ( -3.866 -2.232 1.024) 4.580 11.261 ( 1.495 0.863 -2.158) 2.764 11.308 ( -0.648 -0.374 -5.076) 5.131 11.458 ( -0.647 -0.374 -1.160) 1.380 11.659 ( -3.898 -2.250 -2.813) 5.308 11.674 ( 0.760 0.439 4.476) 4.561 11.694 ( -1.988 -1.148 -8.965) 9.254 11.911 ( 1.700 0.981 6.852) 7.127 11.931 ( 1.065 0.615 11.726) 11.790 12.287 ( 3.879 2.240 6.095) 7.564 12.717 ( -5.361 -3.095 -5.111) 8.028 14.493 ( 1.654 0.955 -5.653) 5.966 14.827 ( -7.404 -4.275 -5.753) 10.305 14.934 ( 1.874 1.082 9.933) 10.166 15.004 ( -2.291 -1.323 6.127) 6.673 15.239 ( 3.672 2.120 -1.958) 4.671 15.453 ( 0.222 0.128 -1.400) 1.423 15.616 ( -0.071 -0.041 -0.960) 0.964 15.730 ( -7.451 -4.302 5.933) 10.451 16.143 ( 2.627 1.517 9.781) 10.241 16.163 ( -11.227 -6.482 4.304) 13.660 16.778 ( 0.030 0.017 -14.447) 14.447 17.000 ( 3.278 1.892 -12.585) 13.142 17.226 ( 4.429 2.557 8.341) 9.784 17.371 ( 4.647 2.683 7.691) 9.377 ======================= Grid point 60 (20/44) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( -22.499 -12.990 -2.747) 26.124 1.921 ( -21.879 -12.632 -10.025) 27.180 2.526 ( 5.229 3.019 20.064) 20.953 2.566 ( 6.075 3.508 20.664) 21.822 3.031 ( -21.445 -12.381 -6.022) 25.484 3.416 ( -1.629 -0.940 -2.485) 3.116 3.425 ( -0.400 -0.231 -6.226) 6.243 3.569 ( 0.627 0.362 -6.250) 6.292 3.621 ( -2.853 -1.647 -5.541) 6.446 3.653 ( 4.080 2.356 -3.878) 6.102 3.799 ( 0.217 0.125 -9.565) 9.568 3.809 ( 3.378 1.950 5.781) 6.974 3.843 ( 1.319 0.761 -3.182) 3.528 4.133 ( -3.793 -2.190 -0.803) 4.453 4.270 ( -5.123 -2.958 1.742) 6.167 4.289 ( -2.257 -1.303 1.952) 3.256 4.397 ( 4.237 2.446 5.526) 7.380 4.681 ( 8.796 5.078 16.001) 18.952 4.693 ( -4.196 -2.422 7.029) 8.537 5.016 ( 0.096 0.055 7.473) 7.474 5.047 ( 2.075 1.198 1.110) 2.641 5.071 ( -1.095 -0.632 3.595) 3.810 5.420 ( 7.091 4.094 3.726) 8.996 5.449 ( 1.131 0.653 -8.169) 8.273 5.533 ( 0.824 0.476 -2.069) 2.277 5.581 ( 1.013 0.585 -3.577) 3.764 5.652 ( 10.330 5.964 -2.539) 12.195 5.822 ( 2.436 1.407 0.081) 2.814 5.955 ( 4.677 2.700 -1.386) 5.576 6.537 ( 7.657 4.421 18.111) 20.153 7.010 ( 3.972 2.293 -11.576) 12.451 7.019 ( -5.883 -3.397 -13.547) 15.155 7.346 ( 2.206 1.274 -15.764) 15.969 7.811 ( 0.469 0.271 -4.253) 4.287 7.977 ( -9.638 -5.564 -0.092) 11.129 8.106 ( 7.932 4.580 0.287) 9.164 8.847 ( -6.189 -3.573 14.971) 16.589 9.004 ( 3.365 1.943 0.327) 3.900 9.651 ( 7.706 4.449 -12.174) 15.079 10.011 ( -5.058 -2.920 2.601) 6.393 10.093 ( -4.722 -2.726 -1.056) 5.554 10.297 ( 0.497 0.287 1.616) 1.715 11.212 ( -0.107 -0.062 -8.978) 8.979 11.234 ( -1.133 -0.654 -3.166) 3.425 11.427 ( 0.371 0.214 -0.689) 0.811 11.560 ( -4.098 -2.366 0.166) 4.735 11.617 ( 0.018 0.011 -1.239) 1.239 11.721 ( -1.146 -0.662 3.492) 3.734 11.992 ( -0.169 -0.097 1.931) 1.941 12.111 ( 2.747 1.586 10.267) 10.746 12.359 ( 0.192 0.111 -1.326) 1.345 12.579 ( -4.669 -2.696 -1.371) 5.563 14.451 ( -1.364 -0.787 -2.390) 2.862 14.611 ( -7.178 -4.144 -3.915) 9.167 15.022 ( -2.744 -1.584 4.748) 5.708 15.077 ( 0.479 0.277 6.183) 6.208 15.262 ( 1.772 1.023 -2.554) 3.273 15.509 ( 4.212 2.432 2.004) 5.260 15.560 ( -1.999 -1.154 -3.375) 4.089 15.722 ( -2.668 -1.540 8.490) 9.032 16.041 ( -6.499 -3.752 3.793) 8.409 16.305 ( 0.087 0.050 10.829) 10.829 16.597 ( -0.433 -0.250 -12.297) 12.308 16.840 ( -1.922 -1.110 -13.806) 13.983 17.349 ( 0.684 0.395 4.602) 4.669 17.570 ( 6.916 3.993 4.197) 9.022 ======================= Grid point 61 (21/44) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -23.434 -13.530 3.490) 27.284 1.426 ( -23.304 -13.454 3.683) 27.160 2.388 ( -34.188 -19.738 -2.800) 39.576 2.798 ( 2.143 1.237 9.079) 9.410 2.916 ( 4.680 2.702 16.136) 17.017 3.240 ( -4.342 -2.507 -12.480) 13.449 3.355 ( 0.425 0.246 -3.292) 3.329 3.476 ( -2.865 -1.654 2.071) 3.903 3.515 ( -1.528 -0.882 -1.021) 2.038 3.656 ( -3.313 -1.913 -5.800) 6.948 3.782 ( 7.273 4.199 -4.133) 9.361 3.851 ( 1.401 0.809 0.212) 1.631 4.009 ( 8.447 4.877 5.747) 11.321 4.050 ( -2.689 -1.552 -0.897) 3.232 4.244 ( -2.472 -1.427 0.018) 2.855 4.280 ( 3.778 2.181 -3.375) 5.515 4.432 ( -0.939 -0.542 -3.491) 3.655 4.705 ( -6.280 -3.626 10.872) 13.068 4.939 ( 1.192 0.688 5.930) 6.088 5.087 ( 1.652 0.954 -0.073) 1.909 5.114 ( -3.496 -2.018 0.245) 4.044 5.167 ( 0.397 0.229 12.874) 12.882 5.289 ( 2.700 1.559 -4.629) 5.581 5.416 ( 1.087 0.628 -9.403) 9.487 5.627 ( 7.024 4.055 -1.101) 8.185 5.634 ( 1.289 0.744 1.679) 2.244 5.876 ( 3.445 1.989 -1.948) 4.430 5.902 ( 14.836 8.565 -0.339) 17.134 6.058 ( 5.947 3.433 -0.862) 6.920 6.825 ( -1.995 -1.152 -3.138) 3.893 6.835 ( 4.811 2.777 -30.079) 30.588 6.945 ( 2.855 1.648 27.457) 27.654 7.258 ( 2.490 1.438 -3.721) 4.703 7.758 ( -1.072 -0.619 -2.016) 2.365 7.824 ( -5.883 -3.397 0.920) 6.855 8.267 ( 7.180 4.146 1.718) 8.467 8.968 ( -2.559 -1.478 17.145) 17.398 8.997 ( 3.514 2.029 -13.001) 13.620 9.599 ( 3.310 1.911 -14.448) 14.945 9.893 ( -10.598 -6.119 6.435) 13.826 10.030 ( -0.504 -0.291 0.896) 1.068 10.392 ( 4.274 2.468 3.793) 6.225 11.078 ( -1.294 -0.747 -7.931) 8.071 11.193 ( -1.233 -0.712 0.533) 1.521 11.448 ( 2.412 1.392 -1.085) 2.989 11.499 ( -3.724 -2.150 2.280) 4.867 11.623 ( -0.639 -0.369 2.337) 2.451 11.721 ( -2.933 -1.694 2.755) 4.366 11.960 ( -2.652 -1.531 -1.534) 3.425 12.272 ( 0.834 0.481 -7.102) 7.167 12.302 ( 0.416 0.240 10.586) 10.596 12.472 ( -4.594 -2.653 -2.370) 5.810 14.338 ( -7.655 -4.419 0.655) 8.863 14.504 ( -2.732 -1.577 1.496) 3.491 14.977 ( -5.547 -3.202 0.922) 6.471 15.112 ( -2.608 -1.506 2.956) 4.220 15.268 ( 2.493 1.440 -2.395) 3.745 15.519 ( 3.539 2.043 -4.314) 5.942 15.628 ( 4.191 2.420 2.808) 5.595 15.805 ( 0.362 0.209 7.111) 7.123 15.978 ( -2.559 -1.478 -1.869) 3.496 16.412 ( -2.945 -1.700 10.200) 10.752 16.491 ( -0.514 -0.297 -1.173) 1.315 16.596 ( -5.213 -3.010 -11.955) 13.385 17.386 ( -0.318 -0.184 0.569) 0.677 17.725 ( 6.052 3.494 -0.766) 7.030 ======================= Grid point 62 (22/44) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( -20.712 -11.958 15.737) 28.630 1.105 ( -23.259 -13.429 14.753) 30.643 1.777 ( -34.552 -19.949 23.524) 46.316 2.871 ( -0.267 -0.154 1.250) 1.287 2.938 ( -4.788 -2.765 -7.500) 9.318 3.240 ( 4.589 2.649 7.539) 9.215 3.351 ( 2.430 1.403 -2.156) 3.538 3.463 ( -1.498 -0.865 -2.384) 2.945 3.500 ( 1.260 0.727 3.559) 3.845 3.607 ( 0.101 0.058 2.818) 2.820 3.824 ( 1.958 1.131 -4.083) 4.668 3.887 ( -1.407 -0.812 0.081) 1.626 3.991 ( -0.967 -0.558 3.619) 3.788 4.200 ( -0.522 -0.302 -1.206) 1.348 4.239 ( 7.089 4.093 1.528) 8.327 4.321 ( 6.479 3.741 -5.589) 9.339 4.369 ( 1.352 0.780 -1.009) 1.858 4.714 ( -8.029 -4.636 11.654) 14.892 4.930 ( -5.320 -3.072 -6.273) 8.780 4.943 ( -2.192 -1.266 -0.817) 2.660 5.051 ( -1.060 -0.612 -9.357) 9.437 5.181 ( -4.881 -2.818 0.181) 5.639 5.382 ( 2.585 1.493 0.521) 3.030 5.480 ( 4.729 2.730 4.990) 7.397 5.579 ( -1.338 -0.772 -7.582) 7.738 5.760 ( 8.523 4.921 -5.166) 11.116 5.914 ( 3.306 1.909 -2.440) 4.531 6.108 ( 4.059 2.343 -6.718) 8.191 6.162 ( 12.416 7.169 -3.087) 14.666 6.287 ( -12.441 -7.183 -40.029) 42.529 6.856 ( 0.211 0.122 8.016) 8.020 7.323 ( 1.396 0.806 7.399) 7.573 7.466 ( 13.215 7.630 23.624) 28.123 7.735 ( -1.870 -1.079 3.182) 3.845 7.797 ( -1.477 -0.853 7.646) 7.834 8.434 ( 5.817 3.359 4.441) 8.053 8.828 ( 3.820 2.205 -22.346) 22.777 9.168 ( 2.294 1.325 13.903) 14.153 9.396 ( -5.608 -3.238 -13.212) 14.713 9.794 ( -9.703 -5.602 8.761) 14.222 10.109 ( 6.329 3.654 1.333) 7.429 10.484 ( 0.341 0.197 -0.787) 0.880 10.996 ( 0.904 0.522 -1.935) 2.199 11.199 ( -2.158 -1.246 5.657) 6.181 11.473 ( -1.800 -1.039 2.362) 3.147 11.496 ( 3.194 1.844 -0.963) 3.812 11.641 ( -1.505 -0.869 3.682) 4.071 11.680 ( -3.749 -2.164 1.407) 4.552 11.870 ( -5.632 -3.251 0.602) 6.531 12.199 ( 1.141 0.659 -1.537) 2.024 12.330 ( -3.093 -1.786 -7.162) 8.003 12.559 ( 8.714 5.031 18.400) 20.972 14.284 ( -2.615 -1.509 12.718) 13.071 14.495 ( -3.104 -1.792 5.965) 6.959 14.850 ( -5.442 -3.142 -2.866) 6.906 15.075 ( -3.549 -2.049 1.741) 4.453 15.308 ( 4.327 2.498 -1.168) 5.131 15.569 ( 7.212 4.164 -6.211) 10.389 15.732 ( 2.441 1.409 2.931) 4.066 15.852 ( -1.143 -0.660 -9.313) 9.406 15.919 ( 2.372 1.370 3.848) 4.723 16.326 ( -5.347 -3.087 -8.523) 10.525 16.449 ( -5.407 -3.122 8.777) 10.771 16.600 ( -0.171 -0.099 14.485) 14.486 17.351 ( -0.975 -0.563 -3.880) 4.040 17.737 ( 0.720 0.416 -11.852) 11.881 ======================= Grid point 65 (23/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( 0.000 0.688 28.971) 28.979 2.094 ( 0.000 5.275 28.523) 29.007 2.673 ( -0.000 -11.521 -0.646) 11.539 2.970 ( 0.000 3.573 5.212) 6.319 2.979 ( -0.000 -5.712 -18.851) 19.698 3.282 ( -0.000 -0.603 -1.526) 1.641 3.323 ( 0.000 -0.414 3.641) 3.665 3.520 ( 0.000 7.785 -5.175) 9.348 3.630 ( -0.000 -5.401 -1.471) 5.598 3.720 ( 0.000 1.202 -0.769) 1.427 3.763 ( 0.000 10.418 32.794) 34.409 3.976 ( -0.000 -0.782 -6.208) 6.257 3.983 ( 0.000 3.244 7.431) 8.108 4.066 ( -0.000 -6.152 -7.515) 9.712 4.198 ( -0.000 -0.899 -7.832) 7.883 4.328 ( -0.000 -0.899 0.517) 1.037 4.408 ( -0.000 -6.568 -4.406) 7.909 4.540 ( -0.000 -2.125 0.885) 2.302 4.908 ( 0.000 1.347 19.859) 19.904 4.929 ( -0.000 -0.752 -2.688) 2.791 4.970 ( 0.000 3.549 5.562) 6.597 5.112 ( -0.000 -2.077 1.404) 2.507 5.144 ( -0.000 1.672 -6.046) 6.273 5.228 ( 0.000 1.922 -3.966) 4.407 5.334 ( 0.000 6.792 4.757) 8.292 5.394 ( 0.000 7.008 -8.283) 10.850 5.847 ( -0.000 -2.871 -4.216) 5.101 5.855 ( -0.000 -1.528 -4.000) 4.282 5.914 ( -0.000 1.522 -5.355) 5.567 5.956 ( 0.000 1.734 2.330) 2.905 6.998 ( -0.000 0.817 -4.150) 4.230 7.498 ( -0.000 -4.160 -18.383) 18.848 7.559 ( -0.000 -3.805 -17.829) 18.231 7.708 ( 0.000 8.550 -10.146) 13.268 7.914 ( 0.000 -2.689 11.118) 11.439 8.457 ( -0.000 -11.076 2.504) 11.355 8.737 ( -0.000 -0.539 -0.103) 0.549 8.924 ( 0.000 5.681 5.767) 8.095 9.593 ( -0.000 -7.662 -0.957) 7.722 9.891 ( 0.000 9.459 2.555) 9.798 10.255 ( -0.000 -6.205 -1.691) 6.431 10.405 ( 0.000 3.665 -0.804) 3.752 11.202 ( -0.000 -5.305 -4.658) 7.059 11.355 ( 0.000 6.482 -5.253) 8.343 11.460 ( -0.000 -6.397 3.364) 7.227 11.647 ( 0.000 3.713 4.770) 6.045 11.736 ( -0.000 -0.730 -6.029) 6.073 11.743 ( -0.000 -0.904 -9.732) 9.774 11.869 ( 0.000 -1.098 10.317) 10.375 11.933 ( 0.000 3.034 9.524) 9.996 12.218 ( 0.000 2.419 12.254) 12.490 12.798 ( -0.000 -2.929 -9.051) 9.513 14.465 ( 0.000 2.665 -4.934) 5.608 14.898 ( 0.000 0.789 10.379) 10.409 15.001 ( -0.000 -3.944 -3.214) 5.088 15.019 ( -0.000 -1.732 3.206) 3.644 15.162 ( 0.000 4.062 -2.114) 4.579 15.440 ( -0.000 -7.214 -2.122) 7.520 15.626 ( 0.000 4.462 -3.655) 5.768 15.894 ( -0.000 -4.700 6.212) 7.790 16.059 ( 0.000 3.278 9.778) 10.313 16.621 ( -0.000 -13.383 5.708) 14.549 16.622 ( -0.000 -3.818 -3.960) 5.501 16.808 ( -0.000 1.631 -13.821) 13.917 17.153 ( 0.000 16.315 2.860) 16.564 17.319 ( 0.000 0.002 7.036) 7.036 ======================= Grid point 66 (24/44) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.358 ( -10.522 -9.013 4.219) 14.482 2.395 ( 1.349 -0.765 23.123) 23.175 2.471 ( -7.603 -4.681 3.468) 9.578 2.623 ( -14.708 1.229 9.274) 17.431 3.184 ( 10.889 0.702 2.419) 11.176 3.321 ( 6.383 -3.164 0.545) 7.145 3.404 ( 2.130 4.417 0.144) 4.906 3.489 ( -0.872 1.333 -2.857) 3.271 3.538 ( 1.437 -4.193 -6.850) 8.159 3.703 ( 1.137 -1.390 -4.959) 5.275 3.811 ( -4.879 -5.343 -7.674) 10.547 3.857 ( -1.156 -1.735 -6.863) 7.173 4.006 ( -10.066 2.869 -4.286) 11.310 4.173 ( -2.468 -3.106 2.660) 4.776 4.211 ( 4.549 2.508 4.569) 6.918 4.347 ( 1.845 7.902 22.126) 23.567 4.438 ( 4.019 -3.498 0.984) 5.418 4.538 ( -0.343 -2.735 3.702) 4.615 4.802 ( -6.200 -2.688 -1.777) 6.988 5.035 ( -2.381 0.899 -0.154) 2.550 5.071 ( -1.785 6.470 1.081) 6.798 5.107 ( -2.486 0.325 6.002) 6.504 5.201 ( 5.342 0.124 6.351) 8.300 5.285 ( 6.142 3.751 0.496) 7.213 5.376 ( 4.548 3.333 -4.604) 7.280 5.447 ( 4.868 6.612 -2.821) 8.682 5.723 ( -4.515 -3.293 -5.054) 7.535 5.801 ( 3.708 1.332 -7.323) 8.315 5.858 ( -4.438 2.325 0.746) 5.065 6.168 ( 14.168 4.064 6.113) 15.957 6.956 ( 0.704 0.600 -4.155) 4.257 7.191 ( -4.085 -4.859 -17.234) 18.366 7.304 ( -0.109 -1.871 -15.011) 15.128 7.712 ( 4.791 9.644 -8.880) 13.958 8.008 ( -0.269 -3.953 9.018) 9.850 8.296 ( -10.185 -7.479 -0.759) 12.659 8.781 ( 6.843 -5.120 0.743) 8.579 9.045 ( -1.608 8.236 4.809) 9.671 9.498 ( 1.586 -7.964 -4.013) 9.058 10.018 ( 1.549 7.858 3.176) 8.616 10.171 ( -1.278 -6.314 -1.300) 6.572 10.401 ( -3.243 3.275 -0.969) 4.710 11.099 ( 2.645 -6.648 -6.345) 9.563 11.333 ( -1.560 7.157 -5.282) 9.031 11.417 ( 0.233 -5.889 -1.854) 6.178 11.629 ( -2.119 -2.342 -1.814) 3.642 11.668 ( -0.749 0.195 -0.741) 1.071 11.745 ( -0.366 5.008 2.405) 5.568 11.997 ( -0.231 -1.143 8.401) 8.482 12.068 ( 0.279 2.097 7.896) 8.174 12.359 ( 0.067 0.663 6.229) 6.264 12.662 ( -1.125 -1.978 -6.709) 7.084 14.454 ( 0.293 2.733 -1.010) 2.928 14.858 ( -7.682 -4.782 -1.436) 9.162 15.023 ( 1.497 -1.046 6.448) 6.702 15.078 ( 0.213 1.090 4.892) 5.017 15.210 ( 1.557 3.239 0.301) 3.606 15.386 ( 3.321 -4.397 -1.136) 5.626 15.609 ( -0.972 3.842 -3.825) 5.508 15.888 ( -6.086 -4.882 7.799) 11.032 16.252 ( 2.468 1.856 11.778) 12.176 16.353 ( -13.485 -6.992 2.810) 15.447 16.602 ( 0.247 -0.728 -11.117) 11.143 16.752 ( 8.758 -4.379 -8.648) 13.064 17.317 ( 1.307 9.199 2.873) 9.726 17.399 ( 2.895 2.054 2.352) 4.258 ======================= Grid point 67 (25/44) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( -19.917 -14.063 2.829) 24.545 2.134 ( -22.370 -6.477 1.596) 23.344 2.711 ( 2.661 0.080 16.699) 16.910 2.882 ( -2.485 6.356 22.907) 23.902 3.191 ( -8.896 -5.916 -3.560) 11.261 3.289 ( -3.781 -5.743 -10.627) 12.657 3.383 ( -2.606 -5.441 -3.448) 6.949 3.435 ( 7.334 -6.381 -1.740) 9.876 3.554 ( 1.785 2.660 -0.632) 3.265 3.580 ( 1.482 2.259 -3.071) 4.090 3.748 ( 4.998 -0.940 0.919) 5.168 3.773 ( -3.780 3.219 -5.640) 7.514 3.898 ( -1.597 4.669 2.714) 5.631 4.120 ( -1.882 -4.635 -1.180) 5.140 4.291 ( -1.791 -3.742 -1.152) 4.306 4.355 ( -7.831 -3.071 -1.425) 8.531 4.442 ( -0.636 1.054 1.801) 2.182 4.791 ( 4.760 4.143 11.175) 12.833 4.814 ( 4.039 1.771 7.257) 8.492 5.026 ( 0.163 1.429 -0.234) 1.457 5.098 ( 0.389 3.192 -0.698) 3.290 5.151 ( -1.130 2.322 6.897) 7.365 5.287 ( 3.531 -1.856 -4.427) 5.959 5.386 ( 4.367 1.169 -4.659) 6.491 5.454 ( 2.193 1.204 -1.509) 2.922 5.516 ( 6.818 3.161 -2.506) 7.922 5.616 ( -0.117 1.619 0.778) 1.800 5.804 ( 3.531 4.695 -4.443) 7.365 5.874 ( 2.855 4.930 -1.953) 6.023 6.478 ( 16.024 4.155 -3.908) 17.009 6.926 ( -4.022 -2.107 -7.002) 8.346 6.938 ( -0.082 -0.169 2.685) 2.692 7.176 ( 2.351 -0.261 -5.299) 5.803 7.759 ( 1.633 6.738 -2.628) 7.415 8.040 ( -5.469 -4.715 -2.363) 7.598 8.121 ( -1.252 -1.505 5.521) 5.858 8.823 ( 5.613 -6.554 -2.587) 9.009 9.109 ( -0.420 9.105 -4.621) 10.219 9.444 ( 2.165 -5.623 1.712) 6.264 10.078 ( -2.395 -6.202 0.178) 6.651 10.131 ( -1.398 3.049 4.477) 5.594 10.359 ( -3.621 4.399 -0.309) 5.706 11.012 ( 3.480 -6.933 -4.968) 9.212 11.289 ( -2.795 5.350 -4.677) 7.635 11.372 ( 2.150 -0.689 -2.316) 3.234 11.581 ( -2.193 -2.894 2.267) 4.281 11.674 ( -1.609 0.927 2.698) 3.275 11.796 ( -1.619 2.505 2.551) 3.925 12.026 ( -2.506 -1.620 1.724) 3.446 12.175 ( 2.006 1.367 3.201) 4.018 12.383 ( -2.235 -0.805 1.542) 2.832 12.567 ( -1.305 -1.155 -4.130) 4.482 14.484 ( -1.251 1.494 3.313) 3.844 14.681 ( -9.589 -5.187 1.430) 10.995 15.083 ( -0.294 -1.115 2.631) 2.872 15.142 ( 0.114 0.449 3.153) 3.187 15.225 ( -0.130 -0.415 -0.971) 1.064 15.443 ( 6.135 -0.662 -0.498) 6.190 15.560 ( -2.204 3.751 -3.711) 5.718 15.862 ( -5.056 -4.597 8.236) 10.702 16.139 ( -9.137 -5.359 -2.089) 10.797 16.441 ( 1.488 -0.141 8.929) 9.053 16.510 ( -0.637 0.984 -0.231) 1.195 16.670 ( 1.327 -2.958 -9.262) 9.813 17.385 ( 0.226 2.092 0.050) 2.104 17.521 ( 6.673 5.039 -1.183) 8.445 ======================= Grid point 68 (26/44) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( -21.914 -11.958 10.858) 27.224 1.825 ( -24.356 -6.985 12.404) 28.211 2.803 ( -29.252 -6.946 5.368) 30.540 2.842 ( 1.057 -4.786 2.909) 5.699 3.024 ( -0.485 -8.994 -15.124) 17.603 3.172 ( -1.027 4.397 17.984) 18.543 3.292 ( 1.597 -3.942 1.335) 4.458 3.487 ( 1.201 -1.186 0.904) 1.914 3.532 ( -0.688 0.134 0.188) 0.726 3.667 ( 3.313 6.607 -3.684) 8.258 3.723 ( -3.114 5.809 1.232) 6.705 3.882 ( 2.799 0.483 5.716) 6.382 3.971 ( 3.483 -0.428 -0.110) 3.511 4.031 ( -0.553 -2.222 -0.182) 2.297 4.161 ( 1.384 -2.900 -5.150) 6.071 4.274 ( -2.602 -0.833 -0.593) 2.795 4.423 ( -2.231 1.081 -3.937) 4.653 4.862 ( 0.831 -6.514 2.810) 7.143 4.987 ( -1.528 0.099 0.769) 1.714 5.028 ( 1.212 1.600 1.284) 2.382 5.075 ( -2.259 -3.858 -7.118) 8.406 5.222 ( 4.674 0.811 -7.686) 9.032 5.307 ( -1.468 -2.561 3.494) 4.574 5.345 ( 3.484 6.332 10.391) 12.658 5.521 ( 5.919 2.957 -2.673) 7.136 5.577 ( 1.897 0.895 -8.005) 8.275 5.737 ( 12.925 4.599 0.335) 13.723 5.852 ( 1.332 7.869 -3.151) 8.580 5.935 ( 6.719 3.540 -6.544) 10.025 6.446 ( 2.661 1.217 -25.269) 25.438 6.879 ( -2.079 1.081 6.809) 7.201 7.133 ( 8.700 0.750 13.674) 16.225 7.249 ( 3.495 2.266 8.516) 9.480 7.806 ( -2.587 2.881 4.479) 5.921 7.883 ( -4.201 -2.205 -1.100) 4.870 8.245 ( 5.842 1.198 5.313) 7.987 8.725 ( 1.632 -4.792 -14.208) 15.083 9.104 ( 5.720 4.159 -9.388) 11.753 9.493 ( -2.927 1.146 7.385) 8.026 10.004 ( -0.599 -5.057 0.631) 5.131 10.110 ( -8.993 -1.256 5.160) 10.444 10.411 ( 2.625 3.407 1.801) 4.663 10.966 ( 1.844 -2.921 -1.411) 3.732 11.256 ( -1.176 3.695 -1.040) 4.015 11.394 ( 2.692 2.002 -1.162) 3.550 11.560 ( -2.848 -2.947 3.923) 5.673 11.692 ( -1.729 -0.876 3.768) 4.237 11.797 ( -3.526 -0.639 2.146) 4.177 11.975 ( -2.533 -0.471 -1.046) 2.780 12.189 ( 0.753 -0.074 -5.876) 5.925 12.405 ( 1.513 -0.419 6.606) 6.790 12.466 ( -3.979 -0.532 -5.080) 6.475 14.477 ( -8.094 -1.466 5.626) 9.966 14.589 ( -3.737 -3.116 6.944) 8.479 15.031 ( -5.302 -2.134 -2.064) 6.077 15.187 ( 1.616 -3.732 -2.928) 5.011 15.193 ( -0.816 0.708 3.843) 3.992 15.437 ( 0.931 5.365 -7.439) 9.219 15.614 ( 4.831 0.503 3.086) 5.755 15.863 ( -0.983 -6.684 2.902) 7.353 15.937 ( -5.057 -0.930 -5.377) 7.440 16.427 ( -1.173 -4.974 -8.688) 10.079 16.578 ( -0.397 0.023 10.184) 10.192 16.648 ( -3.615 4.033 9.498) 10.933 17.377 ( -0.500 0.540 -3.016) 3.105 17.613 ( 6.299 3.240 -5.779) 9.142 ======================= Grid point 69 (27/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( -19.390 -8.762 18.305) 28.068 1.572 ( -25.148 -6.239 14.695) 29.788 2.542 ( -28.007 -2.922 30.609) 41.592 2.742 ( 2.862 -10.765 -12.023) 16.390 2.845 ( 4.718 -7.282 -2.883) 9.144 3.291 ( -2.483 0.602 0.477) 2.599 3.389 ( -0.821 3.741 9.362) 10.115 3.479 ( -3.327 4.384 -1.728) 5.769 3.544 ( -0.116 0.435 4.812) 4.833 3.697 ( -1.061 4.102 -0.053) 4.238 3.784 ( -0.851 4.587 2.590) 5.336 3.879 ( -1.980 -1.110 -2.993) 3.756 4.013 ( 4.560 -3.140 -0.762) 5.589 4.086 ( 9.397 -2.377 0.785) 9.725 4.217 ( 2.106 1.869 0.593) 2.878 4.237 ( 1.917 3.178 -0.512) 3.747 4.358 ( 0.587 0.784 -1.668) 1.934 4.748 ( 0.348 -7.511 -9.294) 11.955 4.865 ( -0.666 -3.392 -14.404) 14.813 4.982 ( -3.063 -0.492 -4.718) 5.646 4.994 ( -5.767 -4.517 8.892) 11.522 5.149 ( 0.806 -6.732 -2.239) 7.140 5.381 ( 0.397 1.825 -2.341) 2.994 5.437 ( -1.357 0.804 -4.238) 4.522 5.586 ( 0.972 3.107 10.643) 11.130 5.624 ( 5.080 4.983 -6.983) 9.970 5.855 ( 1.320 4.902 -4.576) 6.834 5.950 ( 5.727 2.246 -8.748) 10.694 5.985 ( 11.861 3.204 -1.648) 12.396 6.065 ( -7.724 1.490 -21.492) 22.886 6.983 ( -1.399 1.770 8.783) 9.069 7.420 ( 4.808 1.450 10.918) 12.018 7.488 ( 10.232 2.501 6.929) 12.608 7.849 ( -1.542 0.506 7.661) 7.831 7.893 ( -0.663 -0.007 6.716) 6.749 8.435 ( 7.188 1.732 6.216) 9.659 8.469 ( 1.762 -2.501 -20.999) 21.221 9.093 ( 7.307 0.046 -12.487) 14.468 9.517 ( -9.482 4.570 7.523) 12.938 9.989 ( -5.419 -2.002 3.759) 6.892 10.071 ( 1.318 -0.400 4.266) 4.482 10.454 ( 1.195 -3.140 -0.825) 3.460 11.001 ( 1.257 3.918 3.196) 5.210 11.300 ( 1.420 1.791 4.167) 4.752 11.438 ( 1.414 2.246 -0.541) 2.709 11.543 ( -3.406 -2.042 3.932) 5.589 11.702 ( -1.513 -3.538 4.452) 5.884 11.740 ( -4.728 -2.893 1.170) 5.665 11.936 ( -1.742 1.005 -0.371) 2.045 12.098 ( 1.779 -2.014 -8.690) 9.096 12.300 ( -6.865 1.669 -7.045) 9.977 12.610 ( 10.648 0.821 9.254) 14.131 14.482 ( -3.099 -0.060 12.489) 12.868 14.631 ( -2.858 -2.576 10.318) 11.012 14.866 ( -6.745 -2.436 -5.562) 9.076 15.108 ( -1.369 -4.458 -2.338) 5.217 15.260 ( 3.000 2.578 1.164) 4.124 15.441 ( 3.558 7.268 -7.124) 10.782 15.689 ( 1.752 -5.225 -3.215) 6.380 15.751 ( 3.023 -3.097 -1.160) 4.481 15.921 ( -0.767 -1.499 3.060) 3.493 16.247 ( -1.622 -4.982 -6.338) 8.223 16.683 ( -5.589 5.238 9.253) 12.012 16.813 ( -0.401 2.888 15.244) 15.520 17.298 ( -1.958 -0.699 -6.488) 6.813 17.584 ( 0.966 0.262 -10.885) 10.931 ======================= Grid point 73 (28/44) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.354 ( -0.000 -12.406 1.836) 12.541 2.548 ( -0.000 -7.265 3.501) 8.065 2.667 ( 0.000 0.422 19.347) 19.352 3.008 ( 0.000 5.744 22.531) 23.252 3.071 ( -0.000 -1.317 -0.131) 1.323 3.261 ( -0.000 -6.920 -0.306) 6.926 3.359 ( -0.000 -5.626 -1.228) 5.758 3.400 ( -0.000 -4.476 -13.318) 14.050 3.469 ( 0.000 2.879 0.160) 2.884 3.570 ( -0.000 -1.331 -5.324) 5.488 3.772 ( -0.000 -0.618 -3.180) 3.239 3.828 ( 0.000 4.978 -0.740) 5.032 4.091 ( -0.000 1.228 -3.734) 3.931 4.146 ( -0.000 -8.948 -0.395) 8.957 4.230 ( 0.000 4.806 2.668) 5.497 4.369 ( -0.000 -1.652 -2.764) 3.220 4.556 ( -0.000 -5.230 7.997) 9.556 4.682 ( 0.000 9.854 14.552) 17.574 4.780 ( -0.000 -3.048 -2.735) 4.095 5.038 ( -0.000 0.059 -3.045) 3.046 5.101 ( 0.000 2.536 -1.314) 2.856 5.204 ( 0.000 4.729 5.749) 7.444 5.252 ( 0.000 4.860 -3.226) 5.833 5.282 ( -0.000 -2.048 -2.857) 3.515 5.345 ( 0.000 8.254 -1.324) 8.359 5.447 ( 0.000 4.013 6.037) 7.249 5.634 ( -0.000 -5.456 -6.765) 8.691 5.702 ( 0.000 2.171 -5.393) 5.814 6.004 ( 0.000 1.834 -3.262) 3.742 6.054 ( 0.000 7.026 1.202) 7.129 6.932 ( 0.000 0.368 0.258) 0.449 7.001 ( -0.000 -2.401 -9.865) 10.153 7.146 ( -0.000 -1.838 -5.711) 6.000 7.709 ( 0.000 12.793 -1.742) 12.911 8.057 ( -0.000 -7.177 5.422) 8.995 8.298 ( -0.000 -6.389 -2.861) 7.000 8.667 ( -0.000 -2.204 -2.716) 3.498 9.079 ( 0.000 8.301 -14.563) 16.763 9.455 ( -0.000 -10.908 14.378) 18.048 10.117 ( -0.000 -5.645 -0.772) 5.698 10.119 ( 0.000 7.196 3.556) 8.026 10.445 ( 0.000 3.982 -1.028) 4.112 10.949 ( -0.000 -5.998 -4.569) 7.541 11.329 ( -0.000 -4.092 -3.945) 5.684 11.337 ( 0.000 6.051 -3.820) 7.155 11.631 ( 0.000 0.799 -0.899) 1.203 11.685 ( -0.000 -2.057 4.314) 4.779 11.815 ( 0.000 4.405 1.516) 4.659 12.076 ( -0.000 -2.680 4.702) 5.412 12.152 ( 0.000 1.070 3.478) 3.639 12.417 ( 0.000 -0.215 1.808) 1.820 12.575 ( -0.000 -0.113 -5.660) 5.661 14.495 ( 0.000 2.282 3.994) 4.600 14.890 ( -0.000 -5.635 2.224) 6.058 15.050 ( -0.000 -1.257 3.087) 3.333 15.144 ( 0.000 1.544 2.272) 2.747 15.248 ( 0.000 3.128 1.898) 3.659 15.287 ( -0.000 -4.975 -2.009) 5.366 15.605 ( 0.000 3.998 -3.549) 5.346 15.990 ( -0.000 -6.388 7.761) 10.052 16.386 ( 0.000 0.446 7.874) 7.887 16.463 ( -0.000 1.592 -14.207) 14.296 16.469 ( -0.000 -12.037 0.279) 12.040 16.530 ( 0.000 0.650 5.132) 5.173 17.386 ( 0.000 1.134 -2.211) 2.484 17.407 ( 0.000 9.315 -0.377) 9.323 ======================= Grid point 74 (29/44) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( -14.325 -10.526 10.142) 20.466 2.440 ( -14.469 -5.685 10.027) 18.499 2.806 ( 0.674 -8.322 1.276) 8.446 3.037 ( -0.599 -7.405 -10.915) 13.203 3.108 ( 1.773 -6.328 -6.667) 9.362 3.237 ( 0.307 -0.630 12.956) 12.975 3.311 ( 1.738 2.236 9.161) 9.589 3.449 ( -0.977 -0.997 -1.304) 1.910 3.492 ( 8.494 -0.339 3.531) 9.205 3.552 ( 0.242 2.921 0.678) 3.009 3.753 ( -1.301 0.724 1.307) 1.981 3.853 ( -5.221 4.932 2.918) 7.752 3.980 ( -4.628 0.085 0.181) 4.633 4.096 ( -1.184 -4.573 0.339) 4.736 4.262 ( 0.767 0.922 -3.625) 3.819 4.348 ( 1.984 -0.351 -4.473) 4.905 4.522 ( -9.263 -2.627 0.598) 9.646 4.728 ( 5.110 -2.921 -0.732) 5.931 4.948 ( 0.063 4.577 6.281) 7.772 4.982 ( 4.386 -4.540 -5.984) 8.698 5.103 ( -1.320 1.523 2.549) 3.249 5.144 ( -0.996 -0.222 -7.231) 7.303 5.283 ( 4.091 4.160 -3.482) 6.795 5.355 ( -0.398 8.303 6.443) 10.517 5.401 ( 3.852 2.340 -5.468) 7.086 5.456 ( -3.441 -3.137 -0.539) 4.687 5.591 ( 3.351 0.416 0.519) 3.417 5.699 ( 4.625 4.209 -4.671) 7.806 5.915 ( -3.250 7.279 -4.816) 9.314 6.183 ( 11.538 2.314 -11.043) 16.138 6.947 ( -1.493 2.209 3.654) 4.524 6.980 ( 2.182 0.211 5.208) 5.651 7.166 ( 1.297 1.817 7.553) 7.876 7.844 ( 0.110 9.780 5.995) 11.472 8.009 ( -1.923 -3.019 -5.218) 6.328 8.186 ( -3.348 -5.739 2.999) 7.290 8.661 ( 4.719 -1.755 -4.232) 6.577 8.908 ( 3.487 3.939 -20.804) 21.459 9.592 ( -2.546 -4.933 17.572) 18.428 10.049 ( -1.632 -4.736 -1.217) 5.156 10.213 ( 1.265 2.192 2.922) 3.866 10.440 ( -3.189 3.866 -0.912) 5.094 10.902 ( 1.716 -2.547 1.129) 3.272 11.255 ( 0.479 -0.876 -4.575) 4.682 11.360 ( 0.146 5.821 -0.450) 5.841 11.620 ( -0.983 1.046 -0.479) 1.514 11.726 ( -0.593 -2.535 5.135) 5.757 11.850 ( -0.442 1.387 0.593) 1.572 12.057 ( -2.166 -3.759 -0.156) 4.341 12.169 ( 0.175 -0.695 -1.835) 1.970 12.406 ( -0.502 -0.791 -0.901) 1.300 12.526 ( -0.456 1.943 -3.414) 3.954 14.581 ( -0.622 0.796 7.565) 7.632 14.816 ( -8.295 -5.493 4.808) 11.050 15.066 ( 1.796 -3.094 -1.210) 3.777 15.138 ( -0.392 -0.225 -3.389) 3.419 15.234 ( -0.404 -0.940 1.007) 1.436 15.346 ( 5.681 0.495 0.585) 5.732 15.582 ( -1.821 3.386 -2.391) 4.527 15.979 ( -4.817 -7.712 5.710) 10.737 16.173 ( -9.740 -1.503 -8.792) 13.207 16.397 ( 2.395 -5.721 -6.180) 8.756 16.523 ( 4.487 -0.635 6.348) 7.800 16.692 ( 0.272 2.405 12.826) 13.052 17.359 ( 1.614 1.768 -5.147) 5.677 17.468 ( 2.031 6.033 -3.405) 7.219 ======================= Grid point 75 (30/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( -19.595 -7.412 13.260) 24.794 2.300 ( -22.253 -4.344 14.381) 26.849 2.652 ( 3.103 -16.852 -9.978) 19.828 2.690 ( 1.599 -13.268 -16.803) 21.469 3.155 ( -4.760 1.894 6.600) 8.355 3.352 ( -2.739 1.594 4.782) 5.737 3.431 ( 4.093 -1.057 8.019) 9.065 3.508 ( -2.437 3.033 6.604) 7.665 3.550 ( -1.810 6.490 5.477) 8.683 3.648 ( 5.153 -0.425 -1.518) 5.388 3.775 ( 3.266 -1.342 -1.085) 3.693 3.881 ( -5.336 3.884 9.035) 11.189 3.961 ( 1.708 -5.223 -1.197) 5.624 4.080 ( 2.412 1.895 1.664) 3.490 4.190 ( -15.907 2.045 1.793) 16.138 4.251 ( 2.574 -0.305 -4.698) 5.366 4.388 ( -2.841 -0.068 -6.497) 7.092 4.710 ( 2.075 -6.797 -10.711) 12.854 4.787 ( 6.115 -10.256 -10.106) 15.643 4.973 ( 0.038 -2.264 -11.014) 11.244 5.121 ( -0.446 1.793 1.418) 2.329 5.167 ( -3.852 -1.786 6.316) 7.611 5.300 ( 4.433 2.085 -0.140) 4.901 5.420 ( 6.970 1.730 -3.891) 8.168 5.499 ( -0.496 8.351 6.652) 10.687 5.529 ( 3.800 1.744 6.946) 8.108 5.657 ( 3.683 1.999 3.289) 5.327 5.776 ( 6.486 5.105 -4.442) 9.374 5.882 ( -1.104 6.941 -6.570) 9.621 6.110 ( 4.791 0.712 -20.091) 20.667 7.049 ( -2.442 4.971 9.393) 10.904 7.131 ( 7.321 -0.257 6.575) 9.843 7.381 ( 3.365 4.806 14.140) 15.309 7.859 ( -2.457 1.389 -8.316) 8.782 7.983 ( -3.671 1.437 10.509) 11.224 8.229 ( 5.702 -2.265 4.946) 7.881 8.565 ( -5.154 -0.733 -9.139) 10.518 8.806 ( 10.778 4.180 -16.581) 20.213 9.718 ( -3.424 -0.271 12.338) 12.807 9.964 ( -1.399 -3.870 -2.232) 4.681 10.257 ( -1.986 -2.277 4.574) 5.482 10.406 ( -1.429 1.207 -2.214) 2.898 10.973 ( 1.236 2.372 5.809) 6.395 11.216 ( 2.269 1.379 -4.882) 5.557 11.430 ( -0.145 6.213 3.156) 6.970 11.611 ( -0.220 0.803 -0.682) 1.076 11.749 ( -1.924 -3.967 5.929) 7.388 11.844 ( -1.455 -2.236 1.372) 3.000 11.972 ( -1.991 -3.127 -2.909) 4.713 12.086 ( -0.662 -2.665 -7.947) 8.409 12.414 ( 3.400 -1.264 1.561) 3.949 12.482 ( -3.971 3.661 -2.784) 6.076 14.666 ( -4.127 0.993 8.765) 9.739 14.724 ( -6.600 -5.941 8.380) 12.210 15.014 ( 1.254 -4.822 -5.620) 7.510 15.048 ( -0.851 -1.715 -7.322) 7.569 15.263 ( 0.440 0.631 3.356) 3.443 15.399 ( 1.056 3.444 -3.655) 5.132 15.586 ( 2.070 -1.058 2.266) 3.246 15.818 ( -7.114 -6.366 -6.106) 11.332 16.016 ( -5.446 -0.827 3.076) 6.309 16.269 ( 0.620 -4.848 -9.030) 10.267 16.709 ( 3.721 0.388 12.077) 12.643 16.854 ( -1.972 4.213 9.762) 10.814 17.333 ( 1.282 0.689 -4.430) 4.663 17.474 ( 3.167 2.970 -7.577) 8.732 ======================= Grid point 76 (31/44) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( -18.682 -4.308 18.200) 26.435 2.081 ( -23.770 -1.556 12.583) 26.940 2.365 ( 6.498 -15.049 -16.864) 23.518 2.535 ( 10.387 -16.725 -7.821) 21.185 3.208 ( -11.370 2.126 20.015) 23.117 3.381 ( -2.886 2.949 0.105) 4.127 3.492 ( -2.427 4.303 -0.551) 4.971 3.587 ( 1.402 1.334 3.262) 3.793 3.636 ( -5.212 4.493 2.160) 7.212 3.712 ( 3.203 4.360 1.275) 5.559 3.768 ( 7.213 -6.515 -3.241) 10.246 3.919 ( 3.324 -2.163 -4.791) 6.220 3.988 ( -2.626 4.013 9.322) 10.484 4.017 ( -11.966 3.324 4.569) 13.233 4.220 ( 3.939 0.292 4.394) 5.908 4.246 ( 2.892 -1.312 -1.879) 3.689 4.262 ( -0.867 0.007 -6.702) 6.758 4.498 ( 7.437 -10.128 -15.433) 19.901 4.688 ( -3.479 -2.517 -2.388) 4.913 4.819 ( 3.634 -6.547 -8.299) 11.177 5.093 ( -4.501 -2.327 1.786) 5.372 5.144 ( -1.530 -4.974 1.377) 5.383 5.368 ( -1.961 4.188 1.387) 4.828 5.490 ( 5.129 1.465 -4.765) 7.152 5.604 ( -5.961 3.821 7.339) 10.197 5.736 ( 2.486 2.852 9.910) 10.608 5.795 ( 4.075 3.693 -7.205) 9.064 5.815 ( 4.540 4.657 -1.545) 6.685 5.856 ( 3.834 0.013 -1.488) 4.113 5.914 ( 1.064 6.267 -14.481) 15.815 7.143 ( -4.189 4.887 5.282) 8.327 7.319 ( 11.269 -1.615 0.573) 11.398 7.618 ( -2.176 7.255 8.968) 11.739 7.824 ( 9.094 0.134 -2.123) 9.339 8.044 ( -3.884 -2.454 9.567) 10.613 8.201 ( -3.190 -4.493 -14.896) 15.882 8.526 ( 0.574 6.637 10.879) 12.757 8.791 ( 9.452 0.822 -14.067) 16.967 9.771 ( -8.073 4.981 4.324) 10.425 9.939 ( 6.347 -2.734 -0.320) 6.918 10.223 ( -8.413 -0.490 3.967) 9.314 10.368 ( 2.841 -5.927 -1.942) 6.854 11.098 ( -0.288 6.662 5.245) 8.484 11.233 ( 6.472 1.602 -3.696) 7.623 11.527 ( -1.250 5.092 5.562) 7.643 11.611 ( -0.079 0.331 0.075) 0.348 11.757 ( -2.384 -6.129 7.058) 9.647 11.791 ( -5.094 -4.317 -0.161) 6.679 11.886 ( 0.587 -1.940 -4.010) 4.494 11.944 ( 0.595 -2.567 -8.636) 9.029 12.394 ( -8.241 4.767 -1.852) 9.699 12.529 ( 9.230 -2.208 2.820) 9.900 14.696 ( -5.264 0.416 10.999) 12.201 14.773 ( -1.360 -3.579 10.697) 11.361 14.846 ( -5.347 -3.432 -8.342) 10.487 14.946 ( 4.386 -3.970 -9.607) 11.282 15.322 ( -1.966 3.203 3.043) 4.836 15.399 ( 2.645 4.146 -2.950) 5.735 15.601 ( -4.005 -4.292 -3.649) 6.912 15.653 ( 4.425 -6.164 1.514) 7.737 16.007 ( -3.380 0.100 5.274) 6.265 16.133 ( 0.599 -4.097 -6.452) 7.667 16.891 ( -1.620 4.840 7.869) 9.379 16.975 ( 2.935 3.839 3.989) 6.266 17.281 ( -4.716 0.326 -0.134) 4.729 17.424 ( 3.211 -1.450 -8.668) 9.356 ======================= Grid point 81 (32/44) ======================= q-point: (-0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( -0.000 -8.693 7.262) 11.327 2.585 ( -0.000 -19.185 -10.366) 21.806 2.601 ( -0.000 -8.846 2.065) 9.084 2.906 ( -0.000 -6.327 3.159) 7.072 3.065 ( 0.000 2.198 1.711) 2.785 3.226 ( -0.000 -5.008 -4.720) 6.882 3.339 ( 0.000 0.605 11.137) 11.154 3.450 ( -0.000 -0.053 -4.168) 4.168 3.596 ( 0.000 7.093 5.880) 9.213 3.684 ( 0.000 2.336 14.561) 14.747 3.791 ( 0.000 -0.171 3.048) 3.053 3.939 ( -0.000 -2.532 -2.086) 3.281 3.999 ( 0.000 4.261 1.177) 4.420 4.156 ( -0.000 -0.362 -5.497) 5.508 4.218 ( 0.000 -0.831 5.088) 5.155 4.222 ( 0.000 3.200 -6.176) 6.956 4.601 ( -0.000 -8.659 -14.179) 16.614 4.614 ( -0.000 -7.564 4.969) 9.050 4.701 ( -0.000 -2.433 -13.277) 13.498 5.081 ( 0.000 0.155 0.464) 0.489 5.083 ( -0.000 -2.543 -3.993) 4.734 5.123 ( 0.000 4.378 5.424) 6.970 5.233 ( 0.000 2.347 -0.736) 2.460 5.358 ( 0.000 5.856 -1.981) 6.182 5.435 ( -0.000 -1.895 -1.577) 2.465 5.531 ( 0.000 9.105 6.011) 10.910 5.600 ( -0.000 -1.724 3.522) 3.921 5.658 ( 0.000 6.395 -1.105) 6.490 5.912 ( 0.000 3.246 -6.834) 7.565 5.968 ( -0.000 3.255 -12.134) 12.563 7.026 ( 0.000 0.366 4.532) 4.546 7.085 ( 0.000 7.006 9.244) 11.599 7.333 ( 0.000 4.739 13.714) 14.510 7.926 ( -0.000 1.704 -8.423) 8.593 8.025 ( 0.000 5.379 9.781) 11.162 8.188 ( -0.000 -9.075 3.422) 9.698 8.547 ( 0.000 6.024 -10.349) 11.975 8.690 ( -0.000 2.605 -11.767) 12.052 9.760 ( -0.000 -7.786 12.308) 14.564 10.020 ( -0.000 -1.120 -0.991) 1.495 10.211 ( -0.000 -1.355 -0.599) 1.481 10.482 ( 0.000 2.525 -0.838) 2.661 10.943 ( 0.000 1.847 5.955) 6.235 11.194 ( 0.000 1.609 -4.047) 4.355 11.432 ( 0.000 6.793 3.141) 7.484 11.597 ( 0.000 2.583 -5.988) 6.521 11.791 ( -0.000 -3.372 7.782) 8.481 11.851 ( -0.000 -2.936 0.744) 3.029 12.012 ( -0.000 -4.924 -2.888) 5.709 12.108 ( -0.000 -2.795 -5.511) 6.179 12.365 ( -0.000 -1.973 -3.173) 3.737 12.537 ( 0.000 5.239 -0.934) 5.321 14.697 ( 0.000 -1.469 10.002) 10.110 14.915 ( -0.000 -4.841 6.574) 8.164 14.956 ( -0.000 -4.448 -7.548) 8.761 15.084 ( -0.000 -1.290 -5.105) 5.265 15.226 ( -0.000 -0.343 -0.042) 0.346 15.322 ( 0.000 -0.258 1.148) 1.177 15.604 ( 0.000 2.552 -0.441) 2.590 16.009 ( -0.000 -9.269 3.775) 10.008 16.087 ( -0.000 1.534 -14.652) 14.732 16.307 ( -0.000 -3.777 -0.839) 3.869 16.560 ( 0.000 -0.859 8.601) 8.643 16.892 ( 0.000 1.237 14.810) 14.862 17.263 ( -0.000 2.451 -9.596) 9.904 17.457 ( 0.000 4.235 -3.926) 5.774 ======================= Grid point 82 (33/44) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( 0.698 -16.372 -14.186) 21.674 2.302 ( 4.476 -20.780 -10.912) 23.894 2.458 ( -14.245 -4.967 8.269) 17.204 2.773 ( -21.614 -2.378 6.893) 22.811 3.213 ( 8.481 3.076 7.544) 11.760 3.299 ( 7.426 -3.078 -0.659) 8.066 3.416 ( 7.477 -2.986 -5.336) 9.659 3.496 ( 3.482 3.172 6.146) 7.743 3.666 ( -4.235 4.564 0.479) 6.245 3.754 ( -1.736 -2.294 -4.081) 4.993 3.811 ( -3.177 0.251 5.801) 6.618 3.889 ( -2.684 2.280 1.544) 3.846 4.040 ( 3.096 -0.773 -7.386) 8.046 4.100 ( 0.886 -4.143 -4.717) 6.340 4.143 ( -4.325 4.946 8.314) 10.597 4.252 ( 4.042 -11.831 -11.792) 17.186 4.337 ( 3.100 2.158 -6.962) 7.921 4.526 ( -11.916 0.541 5.838) 13.281 4.666 ( 2.832 -4.632 1.245) 5.570 4.923 ( -8.306 -1.370 -1.372) 8.529 5.135 ( 0.634 -2.988 0.820) 3.163 5.231 ( -3.468 0.712 0.668) 3.603 5.286 ( 5.154 1.061 -0.145) 5.264 5.345 ( 4.034 2.702 5.830) 7.587 5.543 ( 5.438 4.019 5.752) 8.877 5.631 ( 6.138 -0.171 -3.803) 7.223 5.679 ( 0.156 8.089 5.332) 9.689 5.747 ( 1.180 3.095 4.821) 5.850 5.832 ( -0.068 2.559 -8.844) 9.207 5.878 ( 0.383 4.587 -7.851) 9.101 7.096 ( 3.723 -0.067 1.209) 3.915 7.260 ( -2.403 9.547 7.612) 12.445 7.537 ( 2.780 3.433 7.179) 8.429 7.838 ( -4.648 9.424 -6.066) 12.133 8.128 ( 1.322 -5.517 4.362) 7.156 8.148 ( 0.644 -8.776 2.672) 9.196 8.529 ( 6.256 7.708 -10.803) 14.672 8.649 ( -4.367 8.826 3.508) 10.453 9.777 ( 2.358 -8.813 1.155) 9.196 9.991 ( -4.885 2.272 0.444) 5.406 10.217 ( 4.686 -4.679 0.211) 6.626 10.454 ( -4.282 1.076 -1.054) 4.539 11.035 ( 3.150 1.976 1.272) 3.930 11.190 ( -2.142 5.598 0.635) 6.027 11.523 ( 2.225 3.598 -3.253) 5.337 11.557 ( 0.746 4.994 -0.934) 5.135 11.823 ( -1.438 -6.712 5.013) 8.500 11.872 ( -0.298 -2.251 7.192) 7.541 11.921 ( -1.512 -4.274 -2.983) 5.427 11.974 ( -2.270 -3.961 -8.045) 9.250 12.332 ( 4.032 -3.894 -1.366) 5.769 12.562 ( -2.889 7.047 -0.983) 7.680 14.793 ( -0.347 -5.492 8.037) 9.740 14.825 ( 2.235 -4.016 -8.109) 9.321 14.917 ( -7.383 -0.349 8.127) 10.985 14.965 ( -1.741 -3.086 -8.585) 9.287 15.265 ( 3.545 0.476 1.211) 3.776 15.343 ( 3.232 -0.051 -1.765) 3.683 15.613 ( -1.910 -0.595 2.723) 3.379 15.831 ( -8.721 -1.335 -6.225) 10.798 16.038 ( 4.077 -3.885 -2.273) 6.073 16.205 ( -7.641 -1.815 -0.369) 7.862 16.739 ( 8.848 -0.157 6.908) 11.226 17.023 ( -4.344 2.330 4.034) 6.369 17.214 ( 6.672 -0.046 -3.658) 7.609 17.426 ( -2.054 2.353 -2.720) 4.141 ======================= Grid point 89 (34/44) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( -0.000 -18.622 -19.519) 26.977 1.905 ( -0.000 -25.081 -12.635) 28.084 2.702 ( 0.000 -2.495 12.613) 12.858 2.927 ( -0.000 -4.489 -8.191) 9.341 3.084 ( -0.000 -11.803 -22.216) 25.157 3.268 ( 0.000 -0.385 2.664) 2.692 3.299 ( 0.000 0.627 12.834) 12.850 3.464 ( -0.000 -1.733 -4.395) 4.724 3.611 ( -0.000 -1.605 -11.809) 11.918 3.719 ( 0.000 3.212 -2.837) 4.286 3.769 ( -0.000 -5.371 -0.138) 5.373 3.893 ( -0.000 -3.224 -5.645) 6.501 4.029 ( 0.000 -0.317 2.631) 2.650 4.048 ( 0.000 8.008 5.695) 9.827 4.170 ( 0.000 -0.715 5.637) 5.682 4.236 ( 0.000 4.688 -9.896) 10.950 4.330 ( 0.000 4.515 1.929) 4.910 4.680 ( 0.000 -4.377 13.188) 13.896 4.724 ( 0.000 -2.169 9.977) 10.210 4.957 ( -0.000 -3.258 1.297) 3.507 5.207 ( -0.000 -1.852 -5.009) 5.341 5.224 ( -0.000 -3.206 -0.712) 3.284 5.319 ( 0.000 1.845 10.017) 10.186 5.369 ( 0.000 0.925 5.852) 5.925 5.417 ( -0.000 -0.257 -5.066) 5.073 5.678 ( 0.000 8.523 7.300) 11.222 5.710 ( -0.000 0.153 -10.699) 10.701 5.817 ( 0.000 7.215 5.829) 9.275 5.844 ( 0.000 5.353 6.346) 8.302 5.925 ( 0.000 2.196 5.586) 6.002 7.050 ( -0.000 -0.058 -4.131) 4.131 7.443 ( 0.000 11.554 2.266) 11.775 7.518 ( 0.000 3.823 -8.327) 9.163 7.937 ( 0.000 8.476 -4.159) 9.441 7.972 ( -0.000 -4.903 -9.035) 10.280 8.230 ( 0.000 -6.593 19.485) 20.570 8.465 ( 0.000 8.120 -6.590) 10.458 8.881 ( 0.000 10.179 12.470) 16.097 9.629 ( -0.000 -9.217 -6.860) 11.490 10.067 ( 0.000 2.578 -0.072) 2.579 10.102 ( -0.000 -6.912 -2.879) 7.487 10.483 ( 0.000 0.431 -0.676) 0.802 10.997 ( 0.000 2.338 -3.509) 4.217 11.323 ( 0.000 5.687 5.783) 8.111 11.396 ( -0.000 2.146 -10.189) 10.412 11.596 ( -0.000 0.274 -1.083) 1.117 11.802 ( -0.000 -7.035 0.047) 7.035 11.845 ( -0.000 -3.863 -7.434) 8.378 11.909 ( 0.000 -0.861 2.723) 2.856 12.001 ( 0.000 -0.028 9.328) 9.328 12.243 ( -0.000 -7.057 2.243) 7.405 12.634 ( 0.000 9.539 -3.193) 10.059 14.642 ( -0.000 -2.893 -11.128) 11.498 14.819 ( -0.000 -3.798 -11.423) 12.038 14.844 ( -0.000 -7.843 7.133) 10.601 15.109 ( 0.000 -0.453 9.177) 9.188 15.238 ( 0.000 2.345 -0.340) 2.369 15.293 ( 0.000 1.206 -0.280) 1.238 15.677 ( 0.000 -1.038 5.220) 5.322 15.820 ( -0.000 2.715 -8.503) 8.926 15.952 ( -0.000 -3.692 1.542) 4.001 16.279 ( -0.000 -1.132 0.934) 1.468 16.681 ( -0.000 -3.072 0.044) 3.072 16.985 ( -0.000 2.058 -15.052) 15.192 17.209 ( 0.000 -1.934 9.420) 9.616 17.474 ( 0.000 1.432 4.969) 5.171 ======================= Grid point 114 (35/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( 0.000 0.000 27.701) 27.701 2.403 ( 0.000 0.000 27.701) 27.701 2.799 ( -0.000 -0.000 -15.091) 15.091 2.937 ( 0.000 -0.000 6.578) 6.578 2.937 ( 0.000 0.000 6.578) 6.578 3.231 ( -0.000 -0.000 -1.177) 1.177 3.368 ( -0.000 -0.000 -2.106) 2.106 3.368 ( -0.000 0.000 -2.106) 2.106 3.677 ( -0.000 0.000 -1.929) 1.929 3.677 ( 0.000 0.000 -1.929) 1.929 3.910 ( -0.000 -0.000 -6.968) 6.968 4.007 ( 0.000 0.000 12.659) 12.659 4.008 ( -0.000 -0.000 -11.383) 11.383 4.008 ( -0.000 0.000 -11.383) 11.383 4.157 ( 0.000 0.000 25.200) 25.200 4.455 ( 0.000 0.000 9.327) 9.327 4.477 ( -0.000 -0.000 -1.983) 1.983 4.477 ( 0.000 -0.000 -1.983) 1.983 4.961 ( 0.000 0.000 1.239) 1.239 4.961 ( 0.000 0.000 1.239) 1.239 5.089 ( -0.000 -0.000 -5.332) 5.332 5.089 ( 0.000 -0.000 -5.332) 5.332 5.154 ( 0.000 0.000 19.532) 19.532 5.177 ( -0.000 -0.000 -5.920) 5.920 5.282 ( -0.000 -0.000 0.991) 0.991 5.282 ( 0.000 0.000 0.991) 0.991 5.737 ( -0.000 -0.000 -9.630) 9.630 5.876 ( -0.000 -0.000 -1.206) 1.206 5.876 ( 0.000 -0.000 -1.206) 1.206 5.900 ( -0.000 -0.000 -1.927) 1.927 6.942 ( -0.000 -0.000 -3.088) 3.088 7.314 ( -0.000 -0.000 -20.142) 20.142 7.418 ( -0.000 -0.000 -12.172) 12.172 7.418 ( -0.000 0.000 -12.172) 12.172 8.100 ( 0.000 0.000 12.208) 12.208 8.639 ( -0.000 -0.000 -3.092) 3.092 8.639 ( 0.000 0.000 -3.092) 3.092 8.905 ( 0.000 0.000 1.365) 1.365 9.761 ( -0.000 0.000 2.815) 2.815 9.761 ( 0.000 0.000 2.815) 2.815 10.322 ( -0.000 0.000 -1.539) 1.539 10.322 ( 0.000 -0.000 -1.539) 1.539 11.206 ( -0.000 0.000 -5.399) 5.399 11.206 ( -0.000 0.000 -5.399) 5.399 11.572 ( -0.000 -0.000 -4.700) 4.700 11.572 ( -0.000 -0.000 -4.700) 4.700 11.695 ( 0.000 0.000 2.198) 2.198 11.695 ( 0.000 0.000 2.198) 2.198 12.025 ( 0.000 0.000 9.541) 9.541 12.025 ( 0.000 0.000 9.541) 9.541 12.346 ( 0.000 0.000 9.246) 9.246 12.693 ( -0.000 -0.000 -9.982) 9.982 14.413 ( 0.000 0.000 0.214) 0.214 15.016 ( 0.000 0.000 8.871) 8.871 15.064 ( -0.000 -0.000 -0.708) 0.708 15.071 ( 0.000 0.000 2.218) 2.218 15.071 ( 0.000 0.000 2.218) 2.218 15.498 ( -0.000 -0.000 -3.583) 3.583 15.498 ( -0.000 0.000 -3.583) 3.583 16.103 ( 0.000 -0.000 10.437) 10.437 16.103 ( 0.000 -0.000 10.437) 10.437 16.588 ( -0.000 -0.000 -8.231) 8.231 16.629 ( -0.000 -0.000 -12.375) 12.375 16.927 ( -0.000 -0.000 4.119) 4.119 16.927 ( 0.000 0.000 4.119) 4.119 17.371 ( 0.000 0.000 1.494) 1.494 ======================= Grid point 115 (36/44) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.566 ( -11.800 -6.813 -0.098) 13.626 2.602 ( -13.300 -7.679 7.496) 17.089 2.713 ( -0.152 -0.088 21.526) 21.527 2.867 ( -5.582 -3.223 23.137) 24.018 3.221 ( 7.954 4.592 5.043) 10.478 3.288 ( 5.238 3.024 -0.081) 6.049 3.356 ( -0.018 -0.010 -3.968) 3.968 3.384 ( 4.442 2.565 0.615) 5.166 3.589 ( -4.818 -2.781 -2.422) 6.067 3.667 ( 1.394 0.805 -3.246) 3.623 3.742 ( -2.898 -1.673 -10.433) 10.957 3.849 ( -2.581 -1.490 -5.534) 6.285 3.878 ( -3.517 -2.030 -5.089) 6.510 4.181 ( 6.753 3.899 1.807) 8.004 4.297 ( -8.055 -4.651 0.647) 9.324 4.483 ( -0.754 -0.435 -2.196) 2.362 4.520 ( 5.921 3.418 18.933) 20.129 4.625 ( -0.820 -0.474 7.895) 7.952 4.834 ( -6.773 -3.910 -3.654) 8.632 4.999 ( 1.635 0.944 -0.157) 1.895 5.003 ( 0.139 0.080 1.085) 1.097 5.155 ( 1.531 0.884 1.787) 2.514 5.164 ( 4.904 2.831 -3.996) 6.930 5.276 ( 5.609 3.238 -2.427) 6.917 5.311 ( 1.730 0.999 -4.391) 4.824 5.374 ( 2.442 1.410 9.006) 9.438 5.675 ( 3.164 1.827 -5.118) 6.288 5.731 ( -6.533 -3.772 -4.161) 8.615 5.799 ( -1.163 -0.671 -5.872) 6.023 6.081 ( 13.907 8.029 -2.850) 16.309 6.925 ( 0.439 0.254 0.299) 0.589 7.054 ( -3.294 -1.902 -12.905) 13.454 7.203 ( -3.110 -1.796 -5.419) 6.501 7.474 ( 9.335 5.390 -4.246) 11.585 8.205 ( -3.780 -2.183 10.589) 11.454 8.352 ( -10.548 -6.090 -8.627) 14.926 8.753 ( 10.793 6.231 -10.039) 16.003 8.915 ( 0.301 0.174 -2.430) 2.454 9.660 ( -7.999 -4.618 7.122) 11.664 9.967 ( 6.735 3.888 6.447) 10.102 10.237 ( -3.379 -1.951 -1.021) 4.033 10.343 ( 0.408 0.236 -1.662) 1.728 11.101 ( -0.770 -0.445 -5.713) 5.782 11.188 ( 1.485 0.857 -3.445) 3.849 11.418 ( -2.708 -1.564 -6.782) 7.469 11.567 ( 3.290 1.899 -5.686) 6.838 11.723 ( -2.382 -1.375 6.703) 7.246 11.773 ( 0.237 0.137 5.803) 5.810 12.103 ( -1.832 -1.058 5.286) 5.693 12.136 ( 0.638 0.368 5.308) 5.359 12.418 ( -0.556 -0.321 2.544) 2.624 12.576 ( 0.403 0.233 -7.958) 7.972 14.461 ( 0.583 0.337 5.680) 5.720 14.958 ( -8.457 -4.883 3.360) 10.328 15.105 ( 0.122 0.071 4.035) 4.037 15.119 ( 0.664 0.383 3.226) 3.316 15.178 ( 3.179 1.836 2.598) 4.497 15.421 ( 0.189 0.109 -1.496) 1.512 15.497 ( 1.422 0.821 -4.853) 5.123 16.096 ( -8.343 -4.817 10.234) 14.055 16.363 ( 4.920 2.841 12.835) 14.036 16.407 ( -4.910 -2.835 -13.260) 14.422 16.511 ( -1.863 -1.075 0.430) 2.193 16.768 ( -5.682 -3.280 -2.931) 7.185 17.188 ( 10.450 6.033 0.876) 12.098 17.370 ( 1.576 0.910 -3.326) 3.791 ======================= Grid point 116 (37/44) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( -20.910 -12.072 6.510) 25.007 2.366 ( -17.578 -10.149 13.836) 24.564 2.913 ( -1.391 -0.803 11.224) 11.338 3.118 ( -0.958 -0.553 15.562) 15.601 3.233 ( -4.060 -2.344 -3.078) 5.608 3.251 ( -5.871 -3.390 -2.794) 7.333 3.413 ( 6.111 3.528 0.071) 7.056 3.420 ( -2.276 -1.314 -3.229) 4.164 3.525 ( 0.396 0.229 -5.206) 5.226 3.618 ( -0.869 -0.502 4.683) 4.789 3.628 ( -2.707 -1.563 -1.936) 3.677 3.829 ( 1.979 1.142 6.464) 6.856 3.831 ( 3.369 1.945 -0.068) 3.891 4.181 ( -4.877 -2.816 -0.502) 5.654 4.280 ( 3.680 2.124 -3.373) 5.425 4.406 ( -14.110 -8.146 -5.487) 17.192 4.417 ( -1.003 -0.579 -4.230) 4.386 4.842 ( 6.886 3.976 10.668) 13.305 4.923 ( 5.190 2.997 7.769) 9.812 4.993 ( -0.216 -0.125 -3.428) 3.437 5.071 ( 1.711 0.988 7.588) 7.841 5.174 ( 0.092 0.053 -10.436) 10.436 5.186 ( 0.850 0.491 1.199) 1.549 5.308 ( 7.121 4.111 -4.198) 9.232 5.420 ( 8.817 5.090 -2.168) 10.409 5.453 ( -0.546 -0.315 1.671) 1.786 5.584 ( -1.908 -1.101 -2.133) 3.066 5.673 ( 2.575 1.487 -6.544) 7.188 5.729 ( 5.062 2.923 -8.999) 10.731 6.247 ( 11.510 6.645 -13.961) 19.275 6.916 ( -2.162 -1.248 0.903) 2.655 6.999 ( 3.408 1.968 6.437) 7.544 7.182 ( 0.658 0.380 5.913) 5.962 7.650 ( 7.805 4.506 4.392) 10.026 8.050 ( -7.070 -4.082 -10.125) 13.006 8.244 ( -3.394 -1.960 7.690) 8.631 8.814 ( 11.643 6.722 -14.414) 19.710 8.822 ( -2.482 -1.433 -9.387) 9.815 9.634 ( -7.427 -4.288 12.072) 14.808 10.160 ( -3.532 -2.039 -0.566) 4.117 10.178 ( 3.539 2.043 8.482) 9.415 10.301 ( -1.103 -0.637 -1.410) 1.901 11.024 ( -0.524 -0.303 -4.608) 4.647 11.192 ( 1.221 0.705 0.477) 1.489 11.319 ( 1.036 0.598 -5.818) 5.940 11.567 ( 2.711 1.565 -3.659) 4.815 11.767 ( -2.806 -1.620 7.953) 8.587 11.836 ( -0.993 -0.573 5.053) 5.182 12.077 ( -4.204 -2.427 0.699) 4.904 12.176 ( 0.191 0.110 -0.922) 0.948 12.412 ( -0.634 -0.366 0.412) 0.840 12.502 ( 0.419 0.242 -6.307) 6.325 14.556 ( -0.815 -0.470 8.346) 8.399 14.829 ( -10.145 -5.857 6.090) 13.203 15.124 ( -1.618 -0.934 0.023) 1.869 15.165 ( 1.728 0.997 1.469) 2.478 15.221 ( -0.084 -0.049 0.256) 0.274 15.419 ( -1.787 -1.032 -7.001) 7.298 15.495 ( 4.726 2.728 3.994) 6.762 16.050 ( -8.101 -4.677 8.701) 12.775 16.120 ( -6.997 -4.040 -12.287) 14.706 16.542 ( -0.889 -0.513 2.708) 2.896 16.591 ( 1.328 0.767 11.920) 12.018 16.620 ( -3.015 -1.741 -1.370) 3.742 17.325 ( 3.683 2.126 -3.345) 5.411 17.388 ( 7.767 4.484 -5.823) 10.693 ======================= Grid point 117 (38/44) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( -20.395 -11.775 12.493) 26.659 2.182 ( -21.513 -12.420 14.851) 28.942 2.950 ( -4.466 -2.578 -14.334) 15.233 2.951 ( -3.673 -2.121 3.259) 5.349 3.063 ( -13.012 -7.513 11.316) 18.810 3.340 ( -2.049 -1.183 -2.568) 3.492 3.370 ( -1.510 -0.872 10.724) 10.865 3.465 ( 0.453 0.262 -3.143) 3.187 3.488 ( 0.838 0.484 1.724) 1.977 3.608 ( 2.489 1.437 3.245) 4.334 3.723 ( -0.451 -0.261 9.878) 9.892 3.945 ( 7.085 4.091 -0.857) 8.226 4.002 ( -3.024 -1.746 9.899) 10.497 4.050 ( -4.139 -2.390 1.257) 4.942 4.124 ( -3.042 -1.756 -8.284) 8.997 4.255 ( -0.724 -0.418 -3.804) 3.895 4.344 ( 1.016 0.587 -6.775) 6.875 4.892 ( -2.000 -1.155 -9.481) 9.759 4.951 ( -3.666 -2.117 -14.734) 15.330 5.008 ( 0.471 0.272 1.111) 1.237 5.102 ( 1.772 1.023 9.119) 9.346 5.216 ( 3.345 1.931 -1.928) 4.317 5.258 ( 4.736 2.734 9.267) 10.760 5.372 ( 4.580 2.644 -6.870) 8.670 5.454 ( 0.844 0.487 -8.280) 8.337 5.507 ( 1.210 0.698 8.921) 9.030 5.661 ( 5.541 3.199 -4.755) 7.971 5.664 ( 9.191 5.307 1.364) 10.701 5.763 ( 8.047 4.646 -7.928) 12.214 6.150 ( 1.409 0.813 -19.596) 19.663 6.966 ( 0.012 0.007 7.662) 7.662 7.208 ( 8.508 4.912 6.624) 11.848 7.347 ( 2.602 1.502 11.632) 12.014 7.859 ( 2.258 1.303 11.027) 11.331 7.862 ( 0.237 0.137 -6.344) 6.349 8.299 ( 1.805 1.042 4.880) 5.307 8.579 ( -5.561 -3.210 -15.810) 17.064 8.854 ( 11.269 6.506 -14.492) 19.476 9.654 ( -6.970 -4.024 11.924) 14.386 10.085 ( -2.881 -1.664 -0.702) 3.400 10.181 ( -5.408 -3.122 2.073) 6.579 10.403 ( 4.444 2.566 4.424) 6.776 10.970 ( -0.711 -0.411 -0.952) 1.257 11.258 ( 1.546 0.893 5.781) 6.050 11.303 ( 4.270 2.465 -5.646) 7.496 11.578 ( 1.904 1.099 -1.712) 2.787 11.811 ( -3.168 -1.829 7.990) 8.788 11.859 ( -2.729 -1.575 3.937) 5.043 11.985 ( -4.086 -2.359 -1.344) 4.906 12.115 ( -0.810 -0.468 -6.737) 6.802 12.400 ( -2.819 -1.628 -6.549) 7.313 12.461 ( 3.527 2.036 3.794) 5.566 14.607 ( -5.038 -2.909 8.384) 10.205 14.764 ( -6.048 -3.492 10.200) 12.362 15.036 ( -4.471 -2.581 -4.483) 6.837 15.218 ( 0.159 0.092 -0.038) 0.187 15.226 ( 3.988 2.302 -2.525) 5.252 15.267 ( -4.439 -2.563 -4.275) 6.674 15.658 ( 4.207 2.429 6.735) 8.304 15.846 ( -5.004 -2.889 -10.907) 12.343 16.007 ( -5.312 -3.067 4.959) 7.887 16.398 ( -4.080 -2.355 -7.404) 8.776 16.698 ( -2.199 -1.270 6.164) 6.667 16.756 ( 1.666 0.962 14.466) 14.593 17.311 ( 1.010 0.583 -5.532) 5.654 17.461 ( 7.134 4.119 -6.978) 10.796 ======================= Grid point 122 (39/44) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.660 ( -0.000 -11.526 12.136) 16.737 2.768 ( -0.000 -8.681 7.684) 11.593 2.908 ( 0.000 -2.221 12.274) 12.473 3.143 ( -0.000 -4.046 3.287) 5.213 3.169 ( 0.000 2.163 7.465) 7.772 3.309 ( -0.000 0.936 -3.082) 3.221 3.368 ( 0.000 3.187 5.546) 6.397 3.394 ( 0.000 -0.943 8.763) 8.813 3.541 ( -0.000 -4.740 -6.220) 7.820 3.545 ( -0.000 -9.336 -0.901) 9.379 3.721 ( 0.000 5.232 -2.857) 5.961 3.741 ( -0.000 -0.527 0.017) 0.527 3.944 ( 0.000 8.078 -4.248) 9.127 4.142 ( 0.000 4.619 -4.197) 6.241 4.314 ( -0.000 -6.957 -0.245) 6.961 4.382 ( -0.000 -3.964 -5.813) 7.036 4.710 ( 0.000 0.740 7.382) 7.419 4.741 ( 0.000 -2.422 9.810) 10.104 4.818 ( -0.000 -3.040 0.820) 3.149 5.036 ( 0.000 3.286 2.071) 3.884 5.040 ( 0.000 0.091 3.420) 3.421 5.111 ( 0.000 4.435 -2.708) 5.196 5.170 ( 0.000 9.848 -0.726) 9.875 5.219 ( -0.000 -2.103 -8.528) 8.784 5.232 ( 0.000 0.290 0.625) 0.689 5.411 ( 0.000 5.265 -2.221) 5.715 5.619 ( -0.000 -5.376 -9.598) 11.001 5.636 ( -0.000 -0.090 -0.811) 0.816 5.862 ( 0.000 8.780 -9.318) 12.803 5.874 ( 0.000 4.470 -7.418) 8.661 6.947 ( 0.000 0.745 3.118) 3.206 6.957 ( -0.000 -1.313 -2.443) 2.774 7.191 ( -0.000 -4.769 5.138) 7.010 7.500 ( 0.000 13.147 5.333) 14.188 8.198 ( -0.000 -9.007 -10.735) 14.013 8.374 ( -0.000 -3.422 5.933) 6.849 8.518 ( 0.000 7.306 -16.204) 17.775 8.873 ( -0.000 -1.056 -5.860) 5.954 9.793 ( -0.000 -7.798 13.009) 15.167 10.060 ( 0.000 7.181 7.070) 10.077 10.203 ( -0.000 -5.609 -1.323) 5.763 10.355 ( 0.000 4.408 -1.522) 4.663 11.006 ( -0.000 -5.743 -2.305) 6.189 11.192 ( 0.000 6.415 -1.711) 6.640 11.321 ( -0.000 -3.797 -6.879) 7.858 11.499 ( 0.000 6.392 -6.648) 9.222 11.816 ( -0.000 -2.899 7.687) 8.215 11.853 ( 0.000 -0.432 6.424) 6.438 12.153 ( -0.000 -1.876 1.124) 2.187 12.175 ( 0.000 -0.040 1.104) 1.105 12.424 ( -0.000 -0.302 -1.611) 1.639 12.481 ( -0.000 1.233 -6.501) 6.617 14.564 ( 0.000 0.473 9.698) 9.710 15.060 ( -0.000 -6.841 6.603) 9.508 15.116 ( -0.000 -1.947 2.145) 2.897 15.133 ( 0.000 0.356 -0.999) 1.060 15.235 ( 0.000 2.850 4.684) 5.483 15.338 ( -0.000 -4.490 -3.055) 5.431 15.484 ( 0.000 5.381 -2.789) 6.061 16.242 ( -0.000 0.681 -16.240) 16.254 16.243 ( -0.000 -9.497 10.339) 14.039 16.490 ( 0.000 0.493 9.379) 9.392 16.584 ( 0.000 4.939 9.349) 10.573 16.700 ( -0.000 -15.089 -1.714) 15.186 17.192 ( 0.000 13.231 -2.664) 13.497 17.293 ( -0.000 1.706 -7.911) 8.093 ======================= Grid point 123 (40/44) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( -14.819 -12.172 9.334) 21.328 2.746 ( -13.547 -8.503 17.128) 23.435 2.993 ( 0.138 -7.666 3.805) 8.559 3.029 ( -4.089 -9.122 -11.920) 15.557 3.167 ( 5.174 -5.710 -0.637) 7.732 3.315 ( 4.163 -0.398 -2.829) 5.049 3.431 ( -1.481 2.696 0.896) 3.204 3.444 ( -0.999 -2.188 3.596) 4.326 3.526 ( 1.981 -1.980 7.050) 7.586 3.602 ( 0.798 0.656 9.813) 9.867 3.772 ( -2.737 0.790 0.505) 2.893 3.794 ( -0.611 8.746 4.964) 10.075 3.939 ( -0.012 3.272 4.608) 5.652 4.148 ( 6.208 3.889 -8.921) 11.544 4.177 ( -4.065 -5.536 -5.411) 8.744 4.327 ( 2.346 -0.685 -5.371) 5.902 4.542 ( -14.937 -6.564 0.243) 16.318 4.855 ( 4.856 -6.660 4.817) 9.546 4.938 ( 0.934 5.681 6.468) 8.660 4.972 ( 0.087 -7.227 -11.259) 13.379 5.056 ( -2.506 0.170 -4.403) 5.069 5.123 ( 3.263 2.673 1.355) 4.431 5.203 ( 5.158 1.266 2.814) 6.011 5.254 ( -0.895 6.512 1.148) 6.673 5.310 ( 6.852 4.809 -0.858) 8.415 5.453 ( 0.749 3.402 -2.780) 4.457 5.519 ( 5.314 4.248 -3.861) 7.823 5.615 ( -0.405 0.371 -0.763) 0.940 5.680 ( -6.272 8.250 -8.457) 13.376 5.951 ( 10.249 4.984 -13.664) 17.793 6.979 ( -0.425 1.506 5.337) 5.561 7.028 ( 3.278 1.607 4.110) 5.497 7.291 ( 0.926 -1.176 13.395) 13.479 7.755 ( 2.884 12.267 12.108) 17.476 7.926 ( -3.594 -3.181 -15.642) 16.362 8.328 ( -2.340 -0.995 -2.693) 3.703 8.514 ( 9.624 1.878 -7.650) 12.436 8.734 ( -3.469 -4.522 -8.385) 10.138 9.862 ( -5.901 -4.106 12.607) 14.513 10.125 ( -0.561 -6.191 -2.291) 6.625 10.231 ( 5.157 2.472 5.804) 8.148 10.349 ( -3.321 4.632 -1.476) 5.888 10.974 ( 0.751 -3.088 2.224) 3.879 11.201 ( -0.132 -0.926 -5.623) 5.700 11.258 ( 0.814 6.016 0.948) 6.144 11.487 ( 2.823 5.673 -6.935) 9.394 11.879 ( -1.267 -3.594 8.208) 9.049 11.914 ( -1.082 -1.851 5.776) 6.161 12.100 ( -2.393 -3.092 -2.342) 4.558 12.148 ( -1.080 -1.058 -3.908) 4.190 12.399 ( 0.920 -0.083 -1.543) 1.799 12.433 ( 0.031 2.270 -4.357) 4.913 14.692 ( -1.095 0.005 10.481) 10.538 15.006 ( -8.579 -6.520 7.058) 12.881 15.072 ( 1.251 -1.244 -7.251) 7.462 15.141 ( 0.346 -4.380 0.874) 4.480 15.254 ( -1.050 0.480 1.139) 1.622 15.340 ( 2.326 -1.050 -2.306) 3.439 15.535 ( 1.866 3.690 4.990) 6.481 16.005 ( -4.357 -0.135 -15.308) 15.917 16.225 ( -6.627 -8.541 8.433) 13.711 16.480 ( -3.465 -10.403 -4.338) 11.792 16.671 ( 5.003 -3.143 10.109) 11.709 16.778 ( -2.045 5.540 11.065) 12.542 17.229 ( 4.521 2.922 -8.581) 10.130 17.267 ( 2.872 9.777 -6.000) 11.826 ======================= Grid point 124 (41/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( -17.916 -9.659 13.561) 24.458 2.577 ( -21.624 -9.240 9.740) 25.452 2.716 ( -0.292 -14.408 -14.046) 20.123 2.898 ( 2.896 -17.337 -1.827) 17.672 3.234 ( 1.292 0.485 6.353) 6.501 3.285 ( 0.261 3.955 -8.204) 9.111 3.439 ( -6.254 4.170 4.043) 8.535 3.501 ( 0.590 3.646 1.036) 3.836 3.604 ( -0.554 1.611 -0.698) 1.841 3.708 ( -2.149 -1.572 9.634) 9.995 3.778 ( 6.997 -1.959 3.945) 8.268 3.922 ( -3.699 5.171 8.463) 10.585 3.980 ( 0.484 -5.133 -11.429) 12.538 4.107 ( 5.307 0.603 4.526) 7.001 4.171 ( 4.402 2.040 -0.949) 4.944 4.240 ( -2.818 2.858 -10.933) 11.646 4.318 ( -16.719 -4.479 13.351) 21.859 4.704 ( 2.393 -11.342 -15.545) 19.392 4.832 ( -6.034 -3.007 -3.703) 7.692 4.945 ( 4.793 -7.398 -3.184) 9.373 5.116 ( 2.506 2.796 4.262) 5.680 5.201 ( 4.819 3.834 -4.220) 7.466 5.248 ( -1.801 2.956 1.429) 3.745 5.344 ( 3.710 1.889 -2.528) 4.871 5.451 ( 1.122 6.652 8.537) 10.881 5.539 ( 5.726 7.755 0.583) 9.658 5.605 ( 2.622 6.324 -6.799) 9.649 5.627 ( 5.612 4.971 -1.059) 7.571 5.698 ( 0.449 3.862 8.834) 9.651 5.895 ( 4.271 0.539 -14.515) 15.140 7.065 ( -0.825 3.539 4.356) 5.673 7.158 ( 7.323 2.391 0.270) 7.708 7.501 ( 0.284 1.874 13.699) 13.829 7.705 ( 3.476 0.374 -12.342) 12.828 8.059 ( -0.097 7.812 14.930) 16.850 8.283 ( 4.197 0.830 -5.273) 6.790 8.492 ( -8.361 -3.592 -8.319) 12.329 8.578 ( 9.132 0.770 -5.984) 10.945 9.872 ( -7.469 -2.564 8.390) 11.522 10.026 ( 0.617 -6.689 -3.672) 7.655 10.291 ( -6.043 3.497 -0.114) 6.983 10.386 ( 5.659 -0.494 2.104) 6.058 11.011 ( -1.830 1.450 4.410) 4.990 11.145 ( 4.973 -0.893 -5.993) 7.839 11.376 ( 0.611 6.348 6.727) 9.269 11.502 ( 4.717 4.130 -5.858) 8.580 11.927 ( -2.239 -3.688 7.816) 8.927 11.936 ( -2.426 -3.127 5.070) 6.432 11.988 ( -3.368 -3.372 -3.966) 6.200 12.029 ( -1.932 -2.563 -7.932) 8.557 12.389 ( -3.080 2.375 -2.318) 4.528 12.440 ( 4.728 0.651 1.262) 4.936 14.781 ( -4.585 -0.528 9.823) 10.853 14.934 ( -4.980 -5.040 6.604) 9.685 14.968 ( -0.040 -1.515 -8.364) 8.500 15.061 ( -0.411 -8.052 -4.839) 9.404 15.282 ( -1.303 3.734 0.320) 3.968 15.304 ( -0.928 0.358 0.022) 0.995 15.696 ( 4.265 -1.799 9.300) 10.388 15.757 ( -4.396 -1.172 -10.709) 11.635 16.137 ( -8.860 -4.624 4.660) 11.027 16.293 ( -0.141 -9.260 -5.474) 10.758 16.821 ( -5.883 4.837 0.044) 7.616 16.882 ( 5.608 -1.353 10.735) 12.187 17.248 ( -0.585 5.513 -5.273) 7.651 17.316 ( 7.996 3.596 -2.917) 9.239 ======================= Grid point 130 (42/44) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.660 ( -0.000 -16.497 -3.085) 16.783 2.777 ( -0.000 -9.784 2.363) 10.065 2.846 ( -0.000 -20.831 -5.004) 21.423 3.086 ( -0.000 -2.582 0.668) 2.667 3.162 ( -0.000 -6.071 16.411) 17.498 3.211 ( 0.000 0.836 -1.313) 1.557 3.411 ( -0.000 -3.116 -2.662) 4.099 3.460 ( -0.000 -1.384 0.447) 1.454 3.523 ( 0.000 6.801 3.324) 7.570 3.758 ( 0.000 3.730 2.941) 4.750 3.912 ( 0.000 -3.303 11.110) 11.591 3.926 ( 0.000 3.090 -3.528) 4.690 3.966 ( 0.000 5.765 -13.711) 14.874 4.013 ( 0.000 0.807 11.419) 11.448 4.104 ( 0.000 1.907 -4.804) 5.168 4.226 ( -0.000 2.067 -7.234) 7.524 4.642 ( -0.000 -14.541 -10.848) 18.142 4.687 ( -0.000 -7.630 1.986) 7.884 4.819 ( -0.000 -8.158 5.363) 9.763 5.053 ( 0.000 5.814 2.339) 6.267 5.088 ( -0.000 -1.557 -4.279) 4.554 5.137 ( 0.000 4.640 0.187) 4.644 5.138 ( 0.000 1.385 3.445) 3.713 5.267 ( 0.000 4.394 2.957) 5.296 5.379 ( 0.000 7.390 0.521) 7.408 5.462 ( 0.000 6.266 2.653) 6.804 5.503 ( 0.000 4.581 -3.577) 5.812 5.649 ( 0.000 5.900 -6.062) 8.459 5.725 ( 0.000 6.826 1.776) 7.054 5.746 ( 0.000 3.969 -7.836) 8.784 7.047 ( 0.000 1.353 0.905) 1.627 7.079 ( 0.000 5.046 4.764) 6.940 7.468 ( 0.000 -0.337 15.166) 15.170 7.732 ( -0.000 0.793 -15.837) 15.857 8.026 ( 0.000 11.404 14.370) 18.345 8.186 ( 0.000 9.826 -18.162) 20.650 8.457 ( -0.000 -10.261 8.641) 13.415 8.633 ( -0.000 -3.705 -5.987) 7.041 9.995 ( -0.000 -7.528 2.258) 7.860 10.054 ( -0.000 -3.097 1.435) 3.413 10.233 ( 0.000 -0.571 1.771) 1.860 10.400 ( 0.000 5.238 -1.803) 5.540 11.009 ( 0.000 -1.407 4.870) 5.069 11.119 ( -0.000 0.803 -3.969) 4.050 11.356 ( 0.000 7.357 4.400) 8.572 11.410 ( 0.000 5.740 -8.491) 10.249 11.959 ( -0.000 -3.835 7.955) 8.831 11.972 ( -0.000 -3.895 5.642) 6.856 12.037 ( -0.000 -3.749 -4.702) 6.014 12.077 ( -0.000 -2.526 -6.530) 7.002 12.364 ( -0.000 -0.801 -0.966) 1.255 12.430 ( 0.000 4.377 -1.597) 4.660 14.841 ( 0.000 0.167 10.976) 10.977 14.927 ( -0.000 -3.649 -9.555) 10.228 15.082 ( -0.000 -5.884 -3.389) 6.790 15.116 ( -0.000 -7.026 6.219) 9.383 15.234 ( -0.000 -1.051 -0.861) 1.358 15.315 ( 0.000 0.936 -0.648) 1.138 15.630 ( 0.000 0.676 8.964) 8.990 15.858 ( -0.000 3.209 -14.754) 15.099 16.248 ( -0.000 -13.384 2.920) 13.699 16.404 ( -0.000 -8.669 -1.405) 8.782 16.706 ( 0.000 -2.536 8.791) 9.149 17.014 ( 0.000 5.461 12.781) 13.899 17.066 ( -0.000 3.279 -12.854) 13.266 17.272 ( 0.000 10.281 -4.767) 11.332 ======================= Grid point 171 (43/44) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.982 ( 0.000 0.000 5.075) 5.075 2.982 ( 0.000 0.000 5.075) 5.075 3.022 ( 0.000 0.000 24.413) 24.413 3.163 ( -0.000 -0.000 -3.952) 3.952 3.163 ( -0.000 0.000 -3.952) 3.952 3.278 ( 0.000 0.000 3.983) 3.983 3.502 ( 0.000 0.000 7.787) 7.787 3.502 ( 0.000 -0.000 7.787) 7.787 3.546 ( -0.000 -0.000 -9.586) 9.586 3.605 ( -0.000 0.000 -0.329) 0.329 3.605 ( 0.000 0.000 -0.329) 0.329 3.843 ( 0.000 0.000 8.559) 8.559 3.843 ( 0.000 0.000 8.559) 8.559 3.964 ( -0.000 -0.000 -15.224) 15.224 4.312 ( -0.000 -0.000 -8.513) 8.513 4.312 ( -0.000 -0.000 -8.513) 8.513 4.830 ( 0.000 0.000 8.381) 8.381 4.869 ( 0.000 0.000 7.411) 7.411 4.964 ( -0.000 0.000 1.576) 1.576 4.964 ( 0.000 -0.000 1.576) 1.576 5.076 ( 0.000 0.000 1.312) 1.312 5.089 ( 0.000 0.000 4.698) 4.698 5.089 ( 0.000 0.000 4.698) 4.698 5.185 ( -0.000 -0.000 -3.088) 3.088 5.185 ( -0.000 -0.000 -3.088) 3.088 5.282 ( -0.000 -0.000 -6.960) 6.960 5.571 ( -0.000 -0.000 -14.550) 14.550 5.571 ( -0.000 -0.000 -14.550) 14.550 5.631 ( -0.000 -0.000 -1.060) 1.060 5.727 ( -0.000 -0.000 -5.689) 5.689 6.969 ( 0.000 0.000 2.457) 2.457 6.980 ( 0.000 0.000 3.189) 3.189 7.429 ( 0.000 -0.000 13.070) 13.070 7.429 ( 0.000 0.000 13.070) 13.070 8.129 ( -0.000 -0.000 -19.980) 19.980 8.129 ( -0.000 -0.000 -19.980) 19.980 8.524 ( 0.000 0.000 10.017) 10.017 8.833 ( -0.000 -0.000 -5.306) 5.306 10.054 ( 0.000 -0.000 9.394) 9.394 10.054 ( 0.000 -0.000 9.394) 9.394 10.262 ( -0.000 0.000 -2.197) 2.197 10.262 ( -0.000 0.000 -2.197) 2.197 11.088 ( 0.000 0.000 1.154) 1.154 11.088 ( 0.000 0.000 1.154) 1.154 11.302 ( -0.000 -0.000 -7.658) 7.658 11.302 ( -0.000 0.000 -7.658) 7.658 11.945 ( 0.000 0.000 7.524) 7.524 11.945 ( 0.000 0.000 7.524) 7.524 12.166 ( -0.000 -0.000 -2.373) 2.373 12.166 ( -0.000 -0.000 -2.373) 2.373 12.392 ( -0.000 -0.000 -3.016) 3.016 12.396 ( -0.000 -0.000 -4.417) 4.417 14.700 ( 0.000 0.000 11.262) 11.262 15.073 ( -0.000 -0.000 -6.408) 6.408 15.192 ( 0.000 0.000 3.932) 3.932 15.192 ( 0.000 0.000 3.932) 3.932 15.348 ( 0.000 0.000 14.802) 14.802 15.351 ( -0.000 0.000 -4.146) 4.146 15.351 ( -0.000 0.000 -4.146) 4.146 16.020 ( -0.000 -0.000 -17.791) 17.791 16.560 ( 0.000 0.000 11.939) 11.939 16.560 ( 0.000 0.000 11.939) 11.939 16.645 ( 0.000 0.000 10.391) 10.391 16.907 ( -0.000 -0.000 -5.194) 5.194 16.907 ( 0.000 0.000 -5.194) 5.194 17.145 ( -0.000 -0.000 -12.016) 12.016 ======================= Grid point 172 (44/44) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.851 ( -13.455 -7.768 7.901) 17.430 3.008 ( -5.846 -3.375 -8.508) 10.861 3.069 ( -8.549 -4.936 5.427) 11.265 3.109 ( -0.147 -0.085 2.883) 2.888 3.234 ( -6.488 -3.746 4.357) 8.666 3.334 ( -0.366 -0.211 2.572) 2.606 3.411 ( 0.929 0.536 3.746) 3.896 3.490 ( -4.798 -2.770 -1.877) 5.850 3.574 ( -1.524 -0.880 -10.858) 11.000 3.666 ( 8.355 4.824 6.933) 11.880 3.667 ( 5.335 3.080 1.124) 6.262 3.818 ( 3.113 1.797 1.093) 3.757 3.986 ( 2.181 1.259 4.576) 5.223 4.046 ( 2.580 1.490 12.738) 13.082 4.139 ( -3.647 -2.105 -10.728) 11.525 4.190 ( 0.753 0.435 -13.160) 13.188 4.768 ( -14.482 -8.361 8.855) 18.922 4.922 ( -3.011 -1.738 -6.587) 7.448 4.930 ( 1.880 1.086 2.682) 3.451 4.987 ( 0.203 0.117 -2.840) 2.850 5.056 ( -6.143 -3.547 1.706) 7.295 5.121 ( 1.383 0.799 1.971) 2.537 5.136 ( 0.584 0.337 -1.203) 1.379 5.208 ( 9.210 5.317 0.605) 10.652 5.317 ( 2.630 1.519 -6.906) 7.544 5.331 ( 5.246 3.029 12.428) 13.826 5.366 ( 5.424 3.132 -6.550) 9.062 5.485 ( 3.495 2.018 -7.467) 8.488 5.634 ( 0.495 0.286 2.624) 2.686 5.720 ( 6.175 3.565 -8.596) 11.168 7.013 ( 0.808 0.467 2.543) 2.708 7.031 ( 2.387 1.378 0.906) 2.901 7.527 ( -3.121 -1.802 17.472) 17.840 7.749 ( -4.823 -2.785 -19.065) 19.861 7.786 ( 8.422 4.862 17.397) 19.930 8.045 ( 9.930 5.733 -19.348) 22.491 8.609 ( -3.042 -1.757 8.305) 9.018 8.704 ( -4.800 -2.771 -7.835) 9.597 10.057 ( -5.921 -3.418 7.998) 10.522 10.166 ( -2.684 -1.550 -4.388) 5.372 10.255 ( 5.251 3.032 4.630) 7.629 10.267 ( 0.981 0.567 -2.354) 2.613 11.058 ( -2.739 -1.581 4.524) 5.520 11.139 ( -1.829 -1.056 -7.377) 7.674 11.217 ( 4.438 2.562 5.765) 7.713 11.312 ( 6.033 3.483 -7.048) 9.910 12.018 ( -1.839 -1.062 6.258) 6.608 12.023 ( -1.545 -0.892 7.512) 7.721 12.095 ( -1.996 -1.152 -4.835) 5.356 12.102 ( -1.662 -0.960 -5.882) 6.187 12.368 ( 0.602 0.348 -1.632) 1.773 12.373 ( 1.370 0.791 -1.008) 1.876 14.834 ( -0.869 -0.502 10.686) 10.733 14.971 ( 0.116 0.067 -9.601) 9.602 15.173 ( -6.994 -4.038 3.882) 8.961 15.236 ( -2.008 -1.160 2.491) 3.403 15.247 ( -1.636 -0.945 -0.554) 1.969 15.312 ( 0.189 0.109 -3.853) 3.859 15.604 ( 3.999 2.309 14.359) 15.083 15.795 ( 0.097 0.056 -16.804) 16.805 16.480 ( -12.553 -7.248 7.948) 16.531 16.584 ( -10.232 -5.908 -4.630) 12.690 16.805 ( 0.184 0.106 3.972) 3.978 16.848 ( 2.351 1.357 12.142) 12.442 17.015 ( 9.369 5.409 -8.570) 13.802 17.065 ( 8.010 4.625 -6.870) 11.522 =================== 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 3/22638 10.0 2623.646 2623.646 5476.272 0.000 -0.000 -0.000 3/22638 20.0 562.145 562.145 1013.468 -0.000 -0.000 -0.000 3/22638 30.0 163.644 163.644 284.310 -0.000 -0.000 -0.000 3/22638 40.0 74.607 74.607 133.390 -0.000 -0.000 -0.000 3/22638 50.0 43.970 43.970 81.336 -0.000 -0.000 -0.000 3/22638 60.0 29.950 29.950 56.942 -0.000 -0.000 -0.000 3/22638 70.0 22.283 22.283 43.250 -0.000 -0.000 -0.000 3/22638 80.0 17.571 17.571 34.632 -0.000 -0.000 -0.000 3/22638 90.0 14.429 14.429 28.765 -0.000 -0.000 -0.000 3/22638 100.0 12.205 12.205 24.541 -0.000 -0.000 -0.000 3/22638 110.0 10.559 10.559 21.369 -0.000 -0.000 -0.000 3/22638 120.0 9.296 9.296 18.907 -0.000 -0.000 -0.000 3/22638 130.0 8.301 8.301 16.947 -0.000 -0.000 -0.000 3/22638 140.0 7.497 7.497 15.353 -0.000 -0.000 -0.000 3/22638 150.0 6.836 6.836 14.034 -0.000 -0.000 -0.000 3/22638 160.0 6.283 6.283 12.925 -0.000 -0.000 -0.000 3/22638 170.0 5.815 5.815 11.980 -0.000 -0.000 -0.000 3/22638 180.0 5.412 5.412 11.167 -0.000 -0.000 -0.000 3/22638 190.0 5.063 5.063 10.460 -0.000 -0.000 -0.000 3/22638 200.0 4.758 4.758 9.840 -0.000 -0.000 -0.000 3/22638 210.0 4.488 4.488 9.291 -0.000 -0.000 -0.000 3/22638 220.0 4.249 4.249 8.802 -0.000 -0.000 -0.000 3/22638 230.0 4.034 4.034 8.363 -0.000 -0.000 -0.000 3/22638 240.0 3.841 3.841 7.968 -0.000 -0.000 -0.000 3/22638 250.0 3.666 3.666 7.609 -0.000 -0.000 -0.000 3/22638 260.0 3.506 3.506 7.283 -0.000 -0.000 -0.000 3/22638 270.0 3.361 3.361 6.984 -0.000 -0.000 -0.000 3/22638 280.0 3.227 3.227 6.710 -0.000 -0.000 -0.000 3/22638 290.0 3.104 3.104 6.457 -0.000 -0.000 -0.000 3/22638 300.0 2.991 2.991 6.223 -0.000 -0.000 -0.000 3/22638 310.0 2.885 2.885 6.006 -0.000 -0.000 -0.000 3/22638 320.0 2.787 2.787 5.804 -0.000 -0.000 -0.000 3/22638 330.0 2.696 2.696 5.616 -0.000 -0.000 -0.000 3/22638 340.0 2.611 2.611 5.439 -0.000 -0.000 -0.000 3/22638 350.0 2.531 2.531 5.274 -0.000 -0.000 -0.000 3/22638 360.0 2.455 2.455 5.119 -0.000 -0.000 -0.000 3/22638 370.0 2.385 2.385 4.973 -0.000 -0.000 -0.000 3/22638 380.0 2.318 2.318 4.835 -0.000 -0.000 -0.000 3/22638 390.0 2.255 2.255 4.705 -0.000 -0.000 -0.000 3/22638 400.0 2.196 2.196 4.582 -0.000 -0.000 -0.000 3/22638 410.0 2.139 2.139 4.465 -0.000 -0.000 -0.000 3/22638 420.0 2.086 2.086 4.354 -0.000 -0.000 -0.000 3/22638 430.0 2.035 2.035 4.249 -0.000 -0.000 -0.000 3/22638 440.0 1.987 1.987 4.148 -0.000 -0.000 -0.000 3/22638 450.0 1.941 1.941 4.053 -0.000 -0.000 -0.000 3/22638 460.0 1.897 1.897 3.962 -0.000 -0.000 -0.000 3/22638 470.0 1.855 1.855 3.875 -0.000 -0.000 -0.000 3/22638 480.0 1.815 1.815 3.791 -0.000 -0.000 -0.000 3/22638 490.0 1.776 1.776 3.711 -0.000 -0.000 -0.000 3/22638 500.0 1.739 1.739 3.635 -0.000 -0.000 -0.000 3/22638 510.0 1.704 1.704 3.562 -0.000 -0.000 -0.000 3/22638 520.0 1.670 1.670 3.491 -0.000 -0.000 -0.000 3/22638 530.0 1.638 1.638 3.424 -0.000 -0.000 -0.000 3/22638 540.0 1.607 1.607 3.359 -0.000 -0.000 -0.000 3/22638 550.0 1.577 1.577 3.296 -0.000 -0.000 -0.000 3/22638 560.0 1.548 1.548 3.236 -0.000 -0.000 -0.000 3/22638 570.0 1.520 1.520 3.178 -0.000 -0.000 -0.000 3/22638 580.0 1.493 1.493 3.122 -0.000 -0.000 -0.000 3/22638 590.0 1.467 1.467 3.068 -0.000 -0.000 -0.000 3/22638 600.0 1.442 1.442 3.016 -0.000 -0.000 -0.000 3/22638 610.0 1.418 1.418 2.966 -0.000 -0.000 -0.000 3/22638 620.0 1.394 1.394 2.917 -0.000 -0.000 -0.000 3/22638 630.0 1.372 1.372 2.870 -0.000 -0.000 -0.000 3/22638 640.0 1.350 1.350 2.824 -0.000 -0.000 -0.000 3/22638 650.0 1.329 1.329 2.780 -0.000 -0.000 -0.000 3/22638 660.0 1.308 1.308 2.737 -0.000 -0.000 -0.000 3/22638 670.0 1.288 1.288 2.696 -0.000 -0.000 -0.000 3/22638 680.0 1.269 1.269 2.656 -0.000 -0.000 -0.000 3/22638 690.0 1.250 1.250 2.617 -0.000 -0.000 -0.000 3/22638 700.0 1.232 1.232 2.579 -0.000 -0.000 -0.000 3/22638 710.0 1.214 1.214 2.542 -0.000 -0.000 -0.000 3/22638 720.0 1.197 1.197 2.506 -0.000 -0.000 -0.000 3/22638 730.0 1.181 1.181 2.471 -0.000 -0.000 -0.000 3/22638 740.0 1.164 1.164 2.437 -0.000 -0.000 -0.000 3/22638 750.0 1.149 1.149 2.405 -0.000 -0.000 -0.000 3/22638 760.0 1.133 1.133 2.373 -0.000 -0.000 -0.000 3/22638 770.0 1.118 1.118 2.341 -0.000 -0.000 -0.000 3/22638 780.0 1.104 1.104 2.311 -0.000 -0.000 -0.000 3/22638 790.0 1.090 1.090 2.281 -0.000 -0.000 -0.000 3/22638 800.0 1.076 1.076 2.253 -0.000 -0.000 -0.000 3/22638 810.0 1.062 1.062 2.225 -0.000 -0.000 -0.000 3/22638 820.0 1.049 1.049 2.197 -0.000 -0.000 -0.000 3/22638 830.0 1.037 1.037 2.170 -0.000 -0.000 -0.000 3/22638 840.0 1.024 1.024 2.144 -0.000 -0.000 -0.000 3/22638 850.0 1.012 1.012 2.119 -0.000 -0.000 -0.000 3/22638 860.0 1.000 1.000 2.094 -0.000 -0.000 -0.000 3/22638 870.0 0.988 0.988 2.070 -0.000 -0.000 -0.000 3/22638 880.0 0.977 0.977 2.046 -0.000 -0.000 -0.000 3/22638 890.0 0.966 0.966 2.023 -0.000 -0.000 -0.000 3/22638 900.0 0.955 0.955 2.000 -0.000 -0.000 -0.000 3/22638 910.0 0.944 0.944 1.978 -0.000 -0.000 -0.000 3/22638 920.0 0.934 0.934 1.956 -0.000 -0.000 -0.000 3/22638 930.0 0.924 0.924 1.935 -0.000 -0.000 -0.000 3/22638 940.0 0.914 0.914 1.914 -0.000 -0.000 -0.000 3/22638 950.0 0.904 0.904 1.894 -0.000 -0.000 -0.000 3/22638 960.0 0.895 0.895 1.874 -0.000 -0.000 -0.000 3/22638 970.0 0.886 0.886 1.855 -0.000 -0.000 -0.000 3/22638 980.0 0.876 0.876 1.836 -0.000 -0.000 -0.000 3/22638 990.0 0.867 0.867 1.817 -0.000 -0.000 -0.000 3/22638 1000.0 0.859 0.859 1.799 -0.000 -0.000 -0.000 3/22638 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:01:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|