----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:27:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3 (148) Number of symmetry operations in supercell: 72 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.729644740078916 2.153311394666229 6.969924456666659 b -3.729644740078908 2.153311394666229 6.969924456666659 c 0.000000000000003 -4.306622789332465 6.969924456666659 Atomic positions (fractional): *1 Y 0.16640244425836 0.16640244425836 0.16640244425836 88.906 2 Y 0.83359755574164 0.83359755574164 0.83359755574164 88.906 *3 I 0.23758026165362 0.58304771026527 0.93040055798828 126.904 4 I 0.06959944201172 0.76241973834638 0.41695228973473 126.904 5 I 0.41695228973473 0.06959944201172 0.76241973834638 126.904 6 I 0.76241973834638 0.41695228973473 0.06959944201172 126.904 7 I 0.58304771026527 0.93040055798828 0.23758026165362 126.904 8 I 0.93040055798828 0.23758026165362 0.58304771026527 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.459289480157825 0.000000000000000 0.000000000000000 b -3.729644740078912 6.459934183998695 0.000000000000000 c 0.000000000000000 0.000000000000000 20.909773370000000 Atomic positions (fractional): *1 Y 0.00000000000000 0.00000000000000 0.16640244425836 88.906 > 1 2 Y 0.66666666666667 0.33333333333333 0.16693088907497 88.906 > 2 3 Y 0.66666666666667 0.33333333333333 0.49973577759169 88.906 > 1 4 Y 0.33333333333333 0.66666666666667 0.50026422240831 88.906 > 2 5 Y 0.33333333333333 0.66666666666667 0.83306911092503 88.906 > 1 6 Y 0.00000000000000 0.00000000000000 0.83359755574164 88.906 > 2 *7 I 0.98723741835123 0.31994228531411 0.25034284330239 126.904 > 3 8 I 0.98660895198078 0.66603820029621 0.08299049003094 126.904 > 4 9 I 0.33396179970378 0.32057075168456 0.08299049003094 126.904 > 5 10 I 0.67942924831544 0.01339104801922 0.08299049003094 126.904 > 6 11 I 0.33270486696288 0.01276258164877 0.25034284330239 126.904 > 7 12 I 0.68005771468589 0.66729513303712 0.25034284330239 126.904 > 8 13 I 0.65390408501789 0.65327561864744 0.58367617663572 126.904 > 3 14 I 0.65327561864744 0.99937153362955 0.41632382336428 126.904 > 4 15 I 0.00062846637045 0.65390408501789 0.41632382336428 126.904 > 5 16 I 0.34609591498211 0.34672438135256 0.41632382336428 126.904 > 6 17 I 0.99937153362955 0.34609591498211 0.58367617663572 126.904 > 7 18 I 0.34672438135256 0.00062846637045 0.58367617663572 126.904 > 8 19 I 0.32057075168456 0.98660895198078 0.91700950996906 126.904 > 3 20 I 0.31994228531411 0.33270486696288 0.74965715669761 126.904 > 4 21 I 0.66729513303712 0.98723741835123 0.74965715669761 126.904 > 5 22 I 0.01276258164877 0.68005771468589 0.74965715669761 126.904 > 6 23 I 0.66603820029621 0.67942924831544 0.91700950996906 126.904 > 7 24 I 0.01339104801922 0.33396179970378 0.91700950996906 126.904 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.918578960315649 0.000000000000000 0.000000000000000 b -7.459289480157824 12.919868367997390 0.000000000000000 c 0.000000000000000 0.000000000000000 20.909773370000000 Atomic positions (fractional): *1 Y 0.00000000000000 0.00000000000000 0.16640244425836 88.906 > 1 2 Y 0.50000000000000 0.00000000000000 0.16640244425836 88.906 > 1 3 Y 0.00000000000000 0.50000000000000 0.16640244425836 88.906 > 1 4 Y 0.50000000000000 0.50000000000000 0.16640244425836 88.906 > 1 5 Y 0.33333333333333 0.16666666666667 0.16693088907497 88.906 > 2 6 Y 0.83333333333333 0.16666666666667 0.16693088907497 88.906 > 2 7 Y 0.33333333333333 0.66666666666667 0.16693088907497 88.906 > 2 8 Y 0.83333333333333 0.66666666666667 0.16693088907497 88.906 > 2 9 Y 0.33333333333333 0.16666666666667 0.49973577759169 88.906 > 1 10 Y 0.83333333333333 0.16666666666667 0.49973577759169 88.906 > 1 11 Y 0.33333333333333 0.66666666666667 0.49973577759169 88.906 > 1 12 Y 0.83333333333333 0.66666666666667 0.49973577759169 88.906 > 1 13 Y 0.16666666666667 0.33333333333333 0.50026422240831 88.906 > 2 14 Y 0.66666666666667 0.33333333333333 0.50026422240831 88.906 > 2 15 Y 0.16666666666667 0.83333333333333 0.50026422240831 88.906 > 2 16 Y 0.66666666666667 0.83333333333333 0.50026422240831 88.906 > 2 17 Y 0.16666666666667 0.33333333333333 0.83306911092503 88.906 > 1 18 Y 0.66666666666667 0.33333333333333 0.83306911092503 88.906 > 1 19 Y 0.16666666666667 0.83333333333333 0.83306911092503 88.906 > 1 20 Y 0.66666666666667 0.83333333333333 0.83306911092503 88.906 > 1 21 Y 0.00000000000000 0.00000000000000 0.83359755574164 88.906 > 2 22 Y 0.50000000000000 0.00000000000000 0.83359755574164 88.906 > 2 23 Y 0.00000000000000 0.50000000000000 0.83359755574164 88.906 > 2 24 Y 0.50000000000000 0.50000000000000 0.83359755574164 88.906 > 2 *25 I 0.49361870917561 0.15997114265706 0.25034284330239 126.904 > 3 26 I 0.99361870917561 0.15997114265706 0.25034284330239 126.904 > 3 27 I 0.49361870917561 0.65997114265706 0.25034284330239 126.904 > 3 28 I 0.99361870917561 0.65997114265706 0.25034284330239 126.904 > 3 29 I 0.49330447599039 0.33301910014811 0.08299049003094 126.904 > 4 30 I 0.99330447599039 0.33301910014811 0.08299049003094 126.904 > 4 31 I 0.49330447599039 0.83301910014811 0.08299049003094 126.904 > 4 32 I 0.99330447599039 0.83301910014811 0.08299049003094 126.904 > 4 33 I 0.16698089985189 0.16028537584228 0.08299049003094 126.904 > 5 34 I 0.66698089985189 0.16028537584228 0.08299049003094 126.904 > 5 35 I 0.16698089985189 0.66028537584228 0.08299049003094 126.904 > 5 36 I 0.66698089985189 0.66028537584228 0.08299049003094 126.904 > 5 37 I 0.33971462415772 0.00669552400961 0.08299049003094 126.904 > 6 38 I 0.83971462415772 0.00669552400961 0.08299049003094 126.904 > 6 39 I 0.33971462415772 0.50669552400961 0.08299049003094 126.904 > 6 40 I 0.83971462415772 0.50669552400961 0.08299049003094 126.904 > 6 41 I 0.16635243348144 0.00638129082439 0.25034284330239 126.904 > 7 42 I 0.66635243348144 0.00638129082439 0.25034284330239 126.904 > 7 43 I 0.16635243348144 0.50638129082439 0.25034284330239 126.904 > 7 44 I 0.66635243348144 0.50638129082439 0.25034284330239 126.904 > 7 45 I 0.34002885734295 0.33364756651856 0.25034284330239 126.904 > 8 46 I 0.84002885734295 0.33364756651856 0.25034284330239 126.904 > 8 47 I 0.34002885734295 0.83364756651856 0.25034284330239 126.904 > 8 48 I 0.84002885734295 0.83364756651856 0.25034284330239 126.904 > 8 49 I 0.32695204250895 0.32663780932372 0.58367617663572 126.904 > 3 50 I 0.82695204250895 0.32663780932372 0.58367617663572 126.904 > 3 51 I 0.32695204250895 0.82663780932372 0.58367617663572 126.904 > 3 52 I 0.82695204250895 0.82663780932372 0.58367617663572 126.904 > 3 53 I 0.32663780932372 0.49968576681477 0.41632382336428 126.904 > 4 54 I 0.82663780932372 0.49968576681477 0.41632382336428 126.904 > 4 55 I 0.32663780932372 0.99968576681477 0.41632382336428 126.904 > 4 56 I 0.82663780932372 0.99968576681477 0.41632382336428 126.904 > 4 57 I 0.00031423318523 0.32695204250895 0.41632382336428 126.904 > 5 58 I 0.50031423318523 0.32695204250895 0.41632382336428 126.904 > 5 59 I 0.00031423318523 0.82695204250895 0.41632382336428 126.904 > 5 60 I 0.50031423318523 0.82695204250895 0.41632382336428 126.904 > 5 61 I 0.17304795749105 0.17336219067628 0.41632382336428 126.904 > 6 62 I 0.67304795749105 0.17336219067628 0.41632382336428 126.904 > 6 63 I 0.17304795749105 0.67336219067628 0.41632382336428 126.904 > 6 64 I 0.67304795749105 0.67336219067628 0.41632382336428 126.904 > 6 65 I 0.49968576681477 0.17304795749105 0.58367617663572 126.904 > 7 66 I 0.99968576681477 0.17304795749105 0.58367617663572 126.904 > 7 67 I 0.49968576681477 0.67304795749105 0.58367617663572 126.904 > 7 68 I 0.99968576681477 0.67304795749105 0.58367617663572 126.904 > 7 69 I 0.17336219067628 0.00031423318523 0.58367617663572 126.904 > 8 70 I 0.67336219067628 0.00031423318523 0.58367617663572 126.904 > 8 71 I 0.17336219067628 0.50031423318523 0.58367617663572 126.904 > 8 72 I 0.67336219067628 0.50031423318523 0.58367617663572 126.904 > 8 73 I 0.16028537584228 0.49330447599039 0.91700950996906 126.904 > 3 74 I 0.66028537584228 0.49330447599039 0.91700950996906 126.904 > 3 75 I 0.16028537584228 0.99330447599039 0.91700950996906 126.904 > 3 76 I 0.66028537584228 0.99330447599039 0.91700950996906 126.904 > 3 77 I 0.15997114265706 0.16635243348144 0.74965715669761 126.904 > 4 78 I 0.65997114265706 0.16635243348144 0.74965715669761 126.904 > 4 79 I 0.15997114265706 0.66635243348144 0.74965715669761 126.904 > 4 80 I 0.65997114265706 0.66635243348144 0.74965715669761 126.904 > 4 81 I 0.33364756651856 0.49361870917561 0.74965715669761 126.904 > 5 82 I 0.83364756651856 0.49361870917561 0.74965715669761 126.904 > 5 83 I 0.33364756651856 0.99361870917561 0.74965715669761 126.904 > 5 84 I 0.83364756651856 0.99361870917561 0.74965715669761 126.904 > 5 85 I 0.00638129082439 0.34002885734295 0.74965715669761 126.904 > 6 86 I 0.50638129082439 0.34002885734295 0.74965715669761 126.904 > 6 87 I 0.00638129082439 0.84002885734295 0.74965715669761 126.904 > 6 88 I 0.50638129082439 0.84002885734295 0.74965715669761 126.904 > 6 89 I 0.33301910014811 0.33971462415772 0.91700950996906 126.904 > 7 90 I 0.83301910014811 0.33971462415772 0.91700950996906 126.904 > 7 91 I 0.33301910014811 0.83971462415772 0.91700950996906 126.904 > 7 92 I 0.83301910014811 0.83971462415772 0.91700950996906 126.904 > 7 93 I 0.00669552400961 0.16698089985189 0.91700950996906 126.904 > 8 94 I 0.50669552400961 0.16698089985189 0.91700950996906 126.904 > 8 95 I 0.00669552400961 0.66698089985189 0.91700950996906 126.904 > 8 96 I 0.50669552400961 0.66698089985189 0.91700950996906 126.904 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6796342 -0.0000013 0.0000000 0.0000013 4.6796342 0.0000000 0.0000000 0.0000000 4.1274990 -------------------------- Born effective charges -------------------------- 1 Y 3.9042324 -0.0059738 -0.0000000 0.0059738 3.9042324 -0.0000000 0.0000000 -0.0000000 2.3773052 2 Y 3.9042324 -0.0059738 -0.0000000 0.0059738 3.9042324 -0.0000000 0.0000000 -0.0000000 2.3773052 3 I -1.6172594 0.5422302 -0.1612473 0.5382477 -0.9855622 -0.2816166 -0.1940907 -0.2967253 -0.7924351 4 I -0.6756259 0.0054047 0.3245107 0.0014222 -1.9271958 0.0011641 0.3540170 -0.0197248 -0.7924351 5 I -1.6113472 -0.5416611 -0.1632635 -0.5456436 -0.9914745 0.2804525 -0.1599263 0.3164501 -0.7924351 6 I -1.6172594 0.5422302 -0.1612473 0.5382477 -0.9855622 -0.2816166 -0.1940907 -0.2967253 -0.7924351 7 I -1.6113472 -0.5416611 -0.1632635 -0.5456436 -0.9914745 0.2804525 -0.1599263 0.3164501 -0.7924351 8 I -0.6756259 0.0054047 0.3245107 0.0014222 -1.9271958 0.0011641 0.3540170 -0.0197248 -0.7924351 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 4992/4992 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 608 Number of blocks in projector: 294 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: 278 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (608, 597), data: False |-- (78, 76), data: True |-- (252, 248), data: True |-- (278, 273), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 160 - Time: 0.470 Solver_block: 160 / 160 - Time: 0.320 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.806 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 4992/4992 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 608 Number of blocks in projector: 294 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: 278 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (608, 597), data: False |-- (78, 76), data: True |-- (252, 248), data: True |-- (278, 273), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:27:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:27:11]------------------------- 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): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3 (148) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.729644740078916 2.153311394666229 6.969924456666659 b -3.729644740078908 2.153311394666229 6.969924456666659 c 0.000000000000003 -4.306622789332465 6.969924456666659 Atomic positions (fractional): 1 Y 0.16640244425836 0.16640244425836 0.16640244425836 88.906 2 Y 0.83359755574164 0.83359755574164 0.83359755574164 88.906 3 I 0.23758026165362 0.58304771026527 0.93040055798828 126.904 4 I 0.06959944201172 0.76241973834638 0.41695228973473 126.904 5 I 0.41695228973473 0.06959944201172 0.76241973834638 126.904 6 I 0.76241973834638 0.41695228973473 0.06959944201172 126.904 7 I 0.58304771026527 0.93040055798828 0.23758026165362 126.904 8 I 0.93040055798828 0.23758026165362 0.58304771026527 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.918578960315649 0.000000000000000 0.000000000000000 b -7.459289480157824 12.919868367997390 0.000000000000000 c 0.000000000000000 0.000000000000000 20.909773370000000 Atomic positions (fractional): 1 Y 0.00000000000000 0.00000000000000 0.16640244425836 88.906 > 1 2 Y 0.50000000000000 0.00000000000000 0.16640244425836 88.906 > 1 3 Y 0.00000000000000 0.50000000000000 0.16640244425836 88.906 > 1 4 Y 0.50000000000000 0.50000000000000 0.16640244425836 88.906 > 1 5 Y 0.33333333333333 0.16666666666667 0.16693088907497 88.906 > 5 6 Y 0.83333333333333 0.16666666666667 0.16693088907497 88.906 > 5 7 Y 0.33333333333333 0.66666666666667 0.16693088907497 88.906 > 5 8 Y 0.83333333333333 0.66666666666667 0.16693088907497 88.906 > 5 9 Y 0.33333333333333 0.16666666666667 0.49973577759169 88.906 > 1 10 Y 0.83333333333333 0.16666666666667 0.49973577759169 88.906 > 1 11 Y 0.33333333333333 0.66666666666667 0.49973577759169 88.906 > 1 12 Y 0.83333333333333 0.66666666666667 0.49973577759169 88.906 > 1 13 Y 0.16666666666667 0.33333333333333 0.50026422240831 88.906 > 5 14 Y 0.66666666666667 0.33333333333333 0.50026422240831 88.906 > 5 15 Y 0.16666666666667 0.83333333333333 0.50026422240831 88.906 > 5 16 Y 0.66666666666667 0.83333333333333 0.50026422240831 88.906 > 5 17 Y 0.16666666666667 0.33333333333333 0.83306911092503 88.906 > 1 18 Y 0.66666666666667 0.33333333333333 0.83306911092503 88.906 > 1 19 Y 0.16666666666667 0.83333333333333 0.83306911092503 88.906 > 1 20 Y 0.66666666666667 0.83333333333333 0.83306911092503 88.906 > 1 21 Y 0.00000000000000 0.00000000000000 0.83359755574164 88.906 > 5 22 Y 0.50000000000000 0.00000000000000 0.83359755574164 88.906 > 5 23 Y 0.00000000000000 0.50000000000000 0.83359755574164 88.906 > 5 24 Y 0.50000000000000 0.50000000000000 0.83359755574164 88.906 > 5 25 I 0.49361870917561 0.15997114265706 0.25034284330239 126.904 > 25 26 I 0.99361870917561 0.15997114265706 0.25034284330239 126.904 > 25 27 I 0.49361870917561 0.65997114265706 0.25034284330239 126.904 > 25 28 I 0.99361870917561 0.65997114265706 0.25034284330239 126.904 > 25 29 I 0.49330447599039 0.33301910014811 0.08299049003094 126.904 > 29 30 I 0.99330447599039 0.33301910014811 0.08299049003094 126.904 > 29 31 I 0.49330447599039 0.83301910014811 0.08299049003094 126.904 > 29 32 I 0.99330447599039 0.83301910014811 0.08299049003094 126.904 > 29 33 I 0.16698089985189 0.16028537584228 0.08299049003094 126.904 > 33 34 I 0.66698089985189 0.16028537584228 0.08299049003094 126.904 > 33 35 I 0.16698089985189 0.66028537584228 0.08299049003094 126.904 > 33 36 I 0.66698089985189 0.66028537584228 0.08299049003094 126.904 > 33 37 I 0.33971462415772 0.00669552400961 0.08299049003094 126.904 > 37 38 I 0.83971462415772 0.00669552400961 0.08299049003094 126.904 > 37 39 I 0.33971462415772 0.50669552400961 0.08299049003094 126.904 > 37 40 I 0.83971462415772 0.50669552400961 0.08299049003094 126.904 > 37 41 I 0.16635243348144 0.00638129082439 0.25034284330239 126.904 > 41 42 I 0.66635243348144 0.00638129082439 0.25034284330239 126.904 > 41 43 I 0.16635243348144 0.50638129082439 0.25034284330239 126.904 > 41 44 I 0.66635243348144 0.50638129082439 0.25034284330239 126.904 > 41 45 I 0.34002885734295 0.33364756651856 0.25034284330239 126.904 > 45 46 I 0.84002885734295 0.33364756651856 0.25034284330239 126.904 > 45 47 I 0.34002885734295 0.83364756651856 0.25034284330239 126.904 > 45 48 I 0.84002885734295 0.83364756651856 0.25034284330239 126.904 > 45 49 I 0.32695204250895 0.32663780932372 0.58367617663572 126.904 > 25 50 I 0.82695204250895 0.32663780932372 0.58367617663572 126.904 > 25 51 I 0.32695204250895 0.82663780932372 0.58367617663572 126.904 > 25 52 I 0.82695204250895 0.82663780932372 0.58367617663572 126.904 > 25 53 I 0.32663780932372 0.49968576681477 0.41632382336428 126.904 > 29 54 I 0.82663780932372 0.49968576681477 0.41632382336428 126.904 > 29 55 I 0.32663780932372 0.99968576681477 0.41632382336428 126.904 > 29 56 I 0.82663780932372 0.99968576681477 0.41632382336428 126.904 > 29 57 I 0.00031423318523 0.32695204250895 0.41632382336428 126.904 > 33 58 I 0.50031423318523 0.32695204250895 0.41632382336428 126.904 > 33 59 I 0.00031423318523 0.82695204250895 0.41632382336428 126.904 > 33 60 I 0.50031423318523 0.82695204250895 0.41632382336428 126.904 > 33 61 I 0.17304795749105 0.17336219067628 0.41632382336428 126.904 > 37 62 I 0.67304795749105 0.17336219067628 0.41632382336428 126.904 > 37 63 I 0.17304795749105 0.67336219067628 0.41632382336428 126.904 > 37 64 I 0.67304795749105 0.67336219067628 0.41632382336428 126.904 > 37 65 I 0.49968576681477 0.17304795749105 0.58367617663572 126.904 > 41 66 I 0.99968576681477 0.17304795749105 0.58367617663572 126.904 > 41 67 I 0.49968576681477 0.67304795749105 0.58367617663572 126.904 > 41 68 I 0.99968576681477 0.67304795749105 0.58367617663572 126.904 > 41 69 I 0.17336219067628 0.00031423318523 0.58367617663572 126.904 > 45 70 I 0.67336219067628 0.00031423318523 0.58367617663572 126.904 > 45 71 I 0.17336219067628 0.50031423318523 0.58367617663572 126.904 > 45 72 I 0.67336219067628 0.50031423318523 0.58367617663572 126.904 > 45 73 I 0.16028537584228 0.49330447599039 0.91700950996906 126.904 > 25 74 I 0.66028537584228 0.49330447599039 0.91700950996906 126.904 > 25 75 I 0.16028537584228 0.99330447599039 0.91700950996906 126.904 > 25 76 I 0.66028537584228 0.99330447599039 0.91700950996906 126.904 > 25 77 I 0.15997114265706 0.16635243348144 0.74965715669761 126.904 > 29 78 I 0.65997114265706 0.16635243348144 0.74965715669761 126.904 > 29 79 I 0.15997114265706 0.66635243348144 0.74965715669761 126.904 > 29 80 I 0.65997114265706 0.66635243348144 0.74965715669761 126.904 > 29 81 I 0.33364756651856 0.49361870917561 0.74965715669761 126.904 > 33 82 I 0.83364756651856 0.49361870917561 0.74965715669761 126.904 > 33 83 I 0.33364756651856 0.99361870917561 0.74965715669761 126.904 > 33 84 I 0.83364756651856 0.99361870917561 0.74965715669761 126.904 > 33 85 I 0.00638129082439 0.34002885734295 0.74965715669761 126.904 > 37 86 I 0.50638129082439 0.34002885734295 0.74965715669761 126.904 > 37 87 I 0.00638129082439 0.84002885734295 0.74965715669761 126.904 > 37 88 I 0.50638129082439 0.84002885734295 0.74965715669761 126.904 > 37 89 I 0.33301910014811 0.33971462415772 0.91700950996906 126.904 > 41 90 I 0.83301910014811 0.33971462415772 0.91700950996906 126.904 > 41 91 I 0.33301910014811 0.83971462415772 0.91700950996906 126.904 > 41 92 I 0.83301910014811 0.83971462415772 0.91700950996906 126.904 > 41 93 I 0.00669552400961 0.16698089985189 0.91700950996906 126.904 > 45 94 I 0.50669552400961 0.16698089985189 0.91700950996906 126.904 > 45 95 I 0.00669552400961 0.66698089985189 0.91700950996906 126.904 > 45 96 I 0.50669552400961 0.66698089985189 0.91700950996906 126.904 > 45 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6796342 -0.0000013 0.0000000 0.0000013 4.6796342 0.0000000 0.0000000 0.0000000 4.1274990 -------------------------- Born effective charges -------------------------- 1 Y 3.9042324 -0.0059738 -0.0000000 0.0059738 3.9042324 -0.0000000 0.0000000 -0.0000000 2.3773052 2 Y 3.9042324 -0.0059738 -0.0000000 0.0059738 3.9042324 -0.0000000 0.0000000 -0.0000000 2.3773052 3 I -1.6172594 0.5422302 -0.1612473 0.5382477 -0.9855622 -0.2816166 -0.1940907 -0.2967253 -0.7924351 4 I -0.6756259 0.0054047 0.3245107 0.0014222 -1.9271958 0.0011641 0.3540170 -0.0197248 -0.7924351 5 I -1.6113472 -0.5416611 -0.1632635 -0.5456436 -0.9914745 0.2804525 -0.1599263 0.3164501 -0.7924351 6 I -1.6172594 0.5422302 -0.1612473 0.5382477 -0.9855622 -0.2816166 -0.1940907 -0.2967253 -0.7924351 7 I -1.6113472 -0.5416611 -0.1632635 -0.5456436 -0.9914745 0.2804525 -0.1599263 0.3164501 -0.7924351 8 I -0.6756259 0.0054047 0.3245107 0.0014222 -1.9271958 0.0011641 0.3540170 -0.0197248 -0.7924351 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xyy) 0.00000001 (xyy) 0.00000001 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xz) 0.00000001 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:27:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:27:17]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3 (148) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.729644740078916 2.153311394666229 6.969924456666659 b -3.729644740078908 2.153311394666229 6.969924456666659 c 0.000000000000003 -4.306622789332465 6.969924456666659 Atomic positions (fractional): 1 Y 0.16640244425836 0.16640244425836 0.16640244425836 88.906 2 Y 0.83359755574164 0.83359755574164 0.83359755574164 88.906 3 I 0.23758026165362 0.58304771026527 0.93040055798828 126.904 4 I 0.06959944201172 0.76241973834638 0.41695228973473 126.904 5 I 0.41695228973473 0.06959944201172 0.76241973834638 126.904 6 I 0.76241973834638 0.41695228973473 0.06959944201172 126.904 7 I 0.58304771026527 0.93040055798828 0.23758026165362 126.904 8 I 0.93040055798828 0.23758026165362 0.58304771026527 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.918578960315649 0.000000000000000 0.000000000000000 b -7.459289480157824 12.919868367997390 0.000000000000000 c 0.000000000000000 0.000000000000000 20.909773370000000 Atomic positions (fractional): 1 Y 0.00000000000000 0.00000000000000 0.16640244425836 88.906 > 1 2 Y 0.50000000000000 0.00000000000000 0.16640244425836 88.906 > 1 3 Y 0.00000000000000 0.50000000000000 0.16640244425836 88.906 > 1 4 Y 0.50000000000000 0.50000000000000 0.16640244425836 88.906 > 1 5 Y 0.33333333333333 0.16666666666667 0.16693088907497 88.906 > 5 6 Y 0.83333333333333 0.16666666666667 0.16693088907497 88.906 > 5 7 Y 0.33333333333333 0.66666666666667 0.16693088907497 88.906 > 5 8 Y 0.83333333333333 0.66666666666667 0.16693088907497 88.906 > 5 9 Y 0.33333333333333 0.16666666666667 0.49973577759169 88.906 > 1 10 Y 0.83333333333333 0.16666666666667 0.49973577759169 88.906 > 1 11 Y 0.33333333333333 0.66666666666667 0.49973577759169 88.906 > 1 12 Y 0.83333333333333 0.66666666666667 0.49973577759169 88.906 > 1 13 Y 0.16666666666667 0.33333333333333 0.50026422240831 88.906 > 5 14 Y 0.66666666666667 0.33333333333333 0.50026422240831 88.906 > 5 15 Y 0.16666666666667 0.83333333333333 0.50026422240831 88.906 > 5 16 Y 0.66666666666667 0.83333333333333 0.50026422240831 88.906 > 5 17 Y 0.16666666666667 0.33333333333333 0.83306911092503 88.906 > 1 18 Y 0.66666666666667 0.33333333333333 0.83306911092503 88.906 > 1 19 Y 0.16666666666667 0.83333333333333 0.83306911092503 88.906 > 1 20 Y 0.66666666666667 0.83333333333333 0.83306911092503 88.906 > 1 21 Y 0.00000000000000 0.00000000000000 0.83359755574164 88.906 > 5 22 Y 0.50000000000000 0.00000000000000 0.83359755574164 88.906 > 5 23 Y 0.00000000000000 0.50000000000000 0.83359755574164 88.906 > 5 24 Y 0.50000000000000 0.50000000000000 0.83359755574164 88.906 > 5 25 I 0.49361870917561 0.15997114265706 0.25034284330239 126.904 > 25 26 I 0.99361870917561 0.15997114265706 0.25034284330239 126.904 > 25 27 I 0.49361870917561 0.65997114265706 0.25034284330239 126.904 > 25 28 I 0.99361870917561 0.65997114265706 0.25034284330239 126.904 > 25 29 I 0.49330447599039 0.33301910014811 0.08299049003094 126.904 > 29 30 I 0.99330447599039 0.33301910014811 0.08299049003094 126.904 > 29 31 I 0.49330447599039 0.83301910014811 0.08299049003094 126.904 > 29 32 I 0.99330447599039 0.83301910014811 0.08299049003094 126.904 > 29 33 I 0.16698089985189 0.16028537584228 0.08299049003094 126.904 > 33 34 I 0.66698089985189 0.16028537584228 0.08299049003094 126.904 > 33 35 I 0.16698089985189 0.66028537584228 0.08299049003094 126.904 > 33 36 I 0.66698089985189 0.66028537584228 0.08299049003094 126.904 > 33 37 I 0.33971462415772 0.00669552400961 0.08299049003094 126.904 > 37 38 I 0.83971462415772 0.00669552400961 0.08299049003094 126.904 > 37 39 I 0.33971462415772 0.50669552400961 0.08299049003094 126.904 > 37 40 I 0.83971462415772 0.50669552400961 0.08299049003094 126.904 > 37 41 I 0.16635243348144 0.00638129082439 0.25034284330239 126.904 > 41 42 I 0.66635243348144 0.00638129082439 0.25034284330239 126.904 > 41 43 I 0.16635243348144 0.50638129082439 0.25034284330239 126.904 > 41 44 I 0.66635243348144 0.50638129082439 0.25034284330239 126.904 > 41 45 I 0.34002885734295 0.33364756651856 0.25034284330239 126.904 > 45 46 I 0.84002885734295 0.33364756651856 0.25034284330239 126.904 > 45 47 I 0.34002885734295 0.83364756651856 0.25034284330239 126.904 > 45 48 I 0.84002885734295 0.83364756651856 0.25034284330239 126.904 > 45 49 I 0.32695204250895 0.32663780932372 0.58367617663572 126.904 > 25 50 I 0.82695204250895 0.32663780932372 0.58367617663572 126.904 > 25 51 I 0.32695204250895 0.82663780932372 0.58367617663572 126.904 > 25 52 I 0.82695204250895 0.82663780932372 0.58367617663572 126.904 > 25 53 I 0.32663780932372 0.49968576681477 0.41632382336428 126.904 > 29 54 I 0.82663780932372 0.49968576681477 0.41632382336428 126.904 > 29 55 I 0.32663780932372 0.99968576681477 0.41632382336428 126.904 > 29 56 I 0.82663780932372 0.99968576681477 0.41632382336428 126.904 > 29 57 I 0.00031423318523 0.32695204250895 0.41632382336428 126.904 > 33 58 I 0.50031423318523 0.32695204250895 0.41632382336428 126.904 > 33 59 I 0.00031423318523 0.82695204250895 0.41632382336428 126.904 > 33 60 I 0.50031423318523 0.82695204250895 0.41632382336428 126.904 > 33 61 I 0.17304795749105 0.17336219067628 0.41632382336428 126.904 > 37 62 I 0.67304795749105 0.17336219067628 0.41632382336428 126.904 > 37 63 I 0.17304795749105 0.67336219067628 0.41632382336428 126.904 > 37 64 I 0.67304795749105 0.67336219067628 0.41632382336428 126.904 > 37 65 I 0.49968576681477 0.17304795749105 0.58367617663572 126.904 > 41 66 I 0.99968576681477 0.17304795749105 0.58367617663572 126.904 > 41 67 I 0.49968576681477 0.67304795749105 0.58367617663572 126.904 > 41 68 I 0.99968576681477 0.67304795749105 0.58367617663572 126.904 > 41 69 I 0.17336219067628 0.00031423318523 0.58367617663572 126.904 > 45 70 I 0.67336219067628 0.00031423318523 0.58367617663572 126.904 > 45 71 I 0.17336219067628 0.50031423318523 0.58367617663572 126.904 > 45 72 I 0.67336219067628 0.50031423318523 0.58367617663572 126.904 > 45 73 I 0.16028537584228 0.49330447599039 0.91700950996906 126.904 > 25 74 I 0.66028537584228 0.49330447599039 0.91700950996906 126.904 > 25 75 I 0.16028537584228 0.99330447599039 0.91700950996906 126.904 > 25 76 I 0.66028537584228 0.99330447599039 0.91700950996906 126.904 > 25 77 I 0.15997114265706 0.16635243348144 0.74965715669761 126.904 > 29 78 I 0.65997114265706 0.16635243348144 0.74965715669761 126.904 > 29 79 I 0.15997114265706 0.66635243348144 0.74965715669761 126.904 > 29 80 I 0.65997114265706 0.66635243348144 0.74965715669761 126.904 > 29 81 I 0.33364756651856 0.49361870917561 0.74965715669761 126.904 > 33 82 I 0.83364756651856 0.49361870917561 0.74965715669761 126.904 > 33 83 I 0.33364756651856 0.99361870917561 0.74965715669761 126.904 > 33 84 I 0.83364756651856 0.99361870917561 0.74965715669761 126.904 > 33 85 I 0.00638129082439 0.34002885734295 0.74965715669761 126.904 > 37 86 I 0.50638129082439 0.34002885734295 0.74965715669761 126.904 > 37 87 I 0.00638129082439 0.84002885734295 0.74965715669761 126.904 > 37 88 I 0.50638129082439 0.84002885734295 0.74965715669761 126.904 > 37 89 I 0.33301910014811 0.33971462415772 0.91700950996906 126.904 > 41 90 I 0.83301910014811 0.33971462415772 0.91700950996906 126.904 > 41 91 I 0.33301910014811 0.83971462415772 0.91700950996906 126.904 > 41 92 I 0.83301910014811 0.83971462415772 0.91700950996906 126.904 > 41 93 I 0.00669552400961 0.16698089985189 0.91700950996906 126.904 > 45 94 I 0.50669552400961 0.16698089985189 0.91700950996906 126.904 > 45 95 I 0.00669552400961 0.66698089985189 0.91700950996906 126.904 > 45 96 I 0.50669552400961 0.66698089985189 0.91700950996906 126.904 > 45 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6796342 -0.0000013 0.0000000 0.0000013 4.6796342 0.0000000 0.0000000 0.0000000 4.1274990 -------------------------- Born effective charges -------------------------- 1 Y 3.9042324 -0.0059738 -0.0000000 0.0059738 3.9042324 -0.0000000 0.0000000 -0.0000000 2.3773052 2 Y 3.9042324 -0.0059738 -0.0000000 0.0059738 3.9042324 -0.0000000 0.0000000 -0.0000000 2.3773052 3 I -1.6172594 0.5422302 -0.1612473 0.5382477 -0.9855622 -0.2816166 -0.1940907 -0.2967253 -0.7924351 4 I -0.6756259 0.0054047 0.3245107 0.0014222 -1.9271958 0.0011641 0.3540170 -0.0197248 -0.7924351 5 I -1.6113472 -0.5416611 -0.1632635 -0.5456436 -0.9914745 0.2804525 -0.1599263 0.3164501 -0.7924351 6 I -1.6172594 0.5422302 -0.1612473 0.5382477 -0.9855622 -0.2816166 -0.1940907 -0.2967253 -0.7924351 7 I -1.6113472 -0.5416611 -0.1632635 -0.5456436 -0.9914745 0.2804525 -0.1599263 0.3164501 -0.7924351 8 I -0.6756259 0.0054047 0.3245107 0.0014222 -1.9271958 0.0011641 0.3540170 -0.0197248 -0.7924351 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xyy) 0.00000001 (xyy) 0.00000001 (xyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.60, Number of G-points: 297, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.991 ( 0.000 0.000 0.000) 0.000 0.991 ( 0.000 0.000 0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 4.153 ( 0.000 0.000 0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 5.169 ( 0.000 0.000 0.000) 0.000 5.169 ( 0.000 0.000 0.000) 0.000 5.765 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.162 ( 5.603 4.518 6.325) 9.582 0.236 ( 10.082 2.397 4.942) 11.481 0.422 ( 17.538 11.311 0.621) 20.878 0.991 ( 0.056 -0.223 -0.172) 0.287 1.004 ( 0.891 0.736 0.439) 1.236 1.150 ( 0.787 0.491 -0.497) 1.052 1.332 ( -2.200 -1.313 0.197) 2.570 1.413 ( -3.976 -2.453 -0.356) 4.686 1.545 ( -0.401 -0.802 -0.382) 0.974 1.615 ( 0.791 0.787 -0.781) 1.362 2.039 ( -4.578 -2.445 -0.404) 5.205 2.084 ( -0.827 -0.703 0.344) 1.139 2.748 ( 0.044 0.499 -0.350) 0.611 2.756 ( 1.374 -0.820 0.515) 1.681 2.924 ( 1.331 0.654 0.078) 1.485 2.978 ( 1.048 1.048 -0.735) 1.654 3.366 ( -0.117 -0.056 -0.268) 0.298 3.436 ( -0.015 0.020 -0.016) 0.030 4.118 ( -2.414 -1.549 -0.045) 2.869 4.422 ( 3.432 1.822 -0.326) 3.899 5.099 ( -1.084 -5.510 -6.498) 8.588 5.188 ( 1.775 0.903 -0.450) 2.041 5.447 ( 8.830 11.341 -31.785) 34.884 5.845 ( -8.995 -5.933 21.660) 24.192 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 7.410 5.551 5.073) 10.557 0.427 ( 6.484 1.412 4.875) 8.234 0.794 ( 13.957 8.279 0.889) 16.252 0.980 ( -0.748 -0.986 -0.280) 1.269 1.042 ( 2.320 1.621 0.417) 2.861 1.184 ( 2.479 1.826 -0.782) 3.177 1.272 ( -2.795 -2.126 0.676) 3.576 1.303 ( -4.685 -3.084 -1.182) 5.732 1.518 ( -1.267 -1.327 0.155) 1.841 1.628 ( 0.011 0.529 -0.387) 0.655 1.918 ( -5.347 -3.535 0.144) 6.411 2.063 ( -1.050 -0.541 0.230) 1.203 2.752 ( -0.069 0.840 -0.627) 1.051 2.778 ( 1.816 -1.396 0.890) 2.458 2.953 ( 1.128 0.610 -0.061) 1.284 3.006 ( 1.119 1.176 -0.143) 1.630 3.360 ( -0.208 -0.036 -0.629) 0.663 3.429 ( -0.641 -0.253 -0.183) 0.713 4.062 ( -2.014 -1.649 -0.192) 2.610 4.495 ( 3.040 1.961 -0.929) 3.735 4.990 ( -1.070 -5.595 -4.311) 7.144 5.230 ( 2.041 0.490 -0.060) 2.100 5.502 ( 0.408 8.707 -9.118) 12.614 5.751 ( -5.029 -5.135 6.477) 9.675 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 2.506 0.261 2.915) 3.853 0.572 ( 7.994 6.089 3.635) 10.686 0.921 ( -3.896 -2.922 -0.167) 4.873 1.004 ( 3.558 2.223 0.808) 4.273 1.142 ( 3.956 1.671 0.510) 4.324 1.185 ( -2.155 -2.213 -1.695) 3.523 1.230 ( 1.201 1.950 -0.536) 2.352 1.283 ( 4.470 1.841 0.084) 4.835 1.480 ( -2.019 -1.686 0.808) 2.752 1.607 ( -2.256 -0.786 -0.314) 2.409 1.821 ( -2.623 -2.153 0.665) 3.458 2.045 ( -0.746 -0.177 0.012) 0.767 2.754 ( -0.240 0.712 -0.553) 0.933 2.793 ( 0.937 -1.325 0.518) 1.703 2.972 ( 0.565 0.344 0.082) 0.666 3.032 ( 0.844 0.730 0.048) 1.117 3.353 ( -0.139 0.088 -0.754) 0.772 3.410 ( -0.899 -0.445 -0.123) 1.010 4.022 ( -1.045 -1.051 -0.255) 1.504 4.543 ( 1.506 1.248 -1.065) 2.227 4.916 ( -0.185 -3.323 -1.966) 3.865 5.247 ( -0.290 -0.734 0.798) 1.123 5.526 ( -1.978 6.040 -1.331) 6.493 5.678 ( -0.683 -3.473 -0.034) 3.540 ======================= Grid point 4 (5/90) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 0.000 0.000 0.000) 0.000 0.770 ( 0.000 0.000 0.000) 0.000 0.783 ( 0.000 0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.158 ( 0.000 0.000 0.000) 0.000 1.310 ( 0.000 0.000 0.000) 0.000 1.356 ( 0.000 -0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.753 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 4.007 ( 0.000 0.000 0.000) 0.000 4.558 ( 0.000 0.000 0.000) 0.000 4.894 ( 0.000 0.000 0.000) 0.000 5.236 ( 0.000 0.000 0.000) 0.000 5.536 ( 0.000 0.000 0.000) 0.000 5.657 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/90) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.194 ( -4.197 7.171 4.716) 9.554 0.250 ( 0.390 6.771 8.782) 11.096 0.447 ( 1.198 20.101 3.242) 20.396 0.994 ( -0.530 0.123 0.070) 0.549 1.004 ( 0.483 0.988 0.533) 1.222 1.145 ( 0.059 0.913 -0.982) 1.343 1.333 ( -0.063 -2.533 0.341) 2.557 1.413 ( -0.269 -4.399 -0.298) 4.417 1.544 ( -1.132 -0.765 -0.538) 1.468 1.602 ( 0.808 1.406 -1.934) 2.524 2.044 ( 0.688 -5.173 0.086) 5.219 2.078 ( -0.789 -1.246 -0.341) 1.514 2.747 ( 0.593 0.222 -0.231) 0.675 2.761 ( -2.348 0.939 0.668) 2.616 2.922 ( -0.206 1.526 -0.141) 1.547 2.972 ( 0.813 1.936 -1.147) 2.393 3.364 ( 0.021 -0.118 -0.496) 0.511 3.437 ( 0.052 0.091 0.083) 0.134 4.118 ( -0.277 -2.840 -0.046) 2.854 4.426 ( -0.328 4.177 0.089) 4.191 5.002 ( -6.235 4.355 -20.199) 21.583 5.200 ( -1.067 2.756 0.223) 2.964 5.302 ( 8.314 16.784 -16.597) 25.026 5.945 ( -0.112 -13.997 13.422) 19.392 ======================= Grid point 11 (7/90) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 7.713 8.170 1.589) 11.348 0.393 ( 3.583 5.453 8.961) 11.085 0.712 ( 6.808 13.444 2.388) 15.257 0.987 ( -0.491 -0.038 -0.155) 0.516 1.028 ( 0.761 0.954 0.600) 1.360 1.170 ( 1.791 3.020 -0.933) 3.633 1.289 ( -1.906 -3.526 0.555) 4.046 1.329 ( -3.498 -4.387 -0.924) 5.687 1.508 ( -0.769 -2.131 -0.835) 2.415 1.627 ( 1.206 1.160 -0.914) 1.907 1.961 ( -3.653 -5.416 0.222) 6.537 2.047 ( -0.230 -2.428 -0.517) 2.493 2.723 ( -0.809 -1.125 -0.024) 1.386 2.783 ( 1.185 1.991 -0.094) 2.319 2.941 ( 0.648 1.167 -0.114) 1.340 3.007 ( 1.211 1.943 -0.182) 2.297 3.359 ( -0.110 -0.053 -0.742) 0.752 3.436 ( -0.334 -0.094 0.057) 0.352 4.074 ( -1.270 -2.112 -0.485) 2.512 4.487 ( 1.723 4.727 -0.353) 5.043 4.873 ( -0.462 -3.179 -10.624) 11.099 5.225 ( 0.676 2.435 0.618) 2.601 5.495 ( 5.875 10.664 -8.475) 14.835 5.825 ( -5.661 -10.427 7.187) 13.872 ======================= Grid point 12 (8/90) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 2.733 5.581 4.632) 7.750 0.561 ( 5.395 9.145 3.514) 11.185 0.930 ( 7.279 3.856 0.801) 8.276 0.965 ( -2.634 -0.390 0.429) 2.697 1.063 ( 3.592 -0.142 0.035) 3.595 1.194 ( -3.253 -3.141 -1.342) 4.717 1.233 ( -1.611 -2.147 0.685) 2.770 1.272 ( 2.590 5.324 -0.867) 5.984 1.462 ( -0.868 -4.509 -0.006) 4.591 1.646 ( -0.241 1.829 -0.665) 1.961 1.852 ( -3.539 -3.837 0.502) 5.244 2.020 ( 0.519 -3.070 -0.551) 3.162 2.703 ( 0.759 -2.963 -0.035) 3.059 2.821 ( 0.239 3.132 0.006) 3.141 2.960 ( 0.785 0.271 -0.014) 0.830 3.042 ( 0.532 2.081 0.022) 2.148 3.352 ( -0.135 0.199 -0.866) 0.899 3.423 ( -0.914 -0.347 0.079) 0.981 4.041 ( -1.124 0.415 -0.695) 1.386 4.546 ( 0.289 3.873 -0.722) 3.950 4.796 ( 2.817 -6.096 -5.575) 8.729 5.267 ( 0.829 1.503 1.841) 2.518 5.587 ( -1.217 2.414 -0.137) 2.707 5.686 ( -2.727 -2.760 -0.789) 3.960 ======================= Grid point 13 (9/90) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( -2.752 6.168 1.377) 6.893 0.754 ( 5.110 8.125 2.604) 9.946 0.866 ( -8.148 -1.812 -0.018) 8.347 1.008 ( 2.395 -2.052 -1.249) 3.393 1.131 ( 0.127 -0.811 -0.039) 0.821 1.151 ( 2.071 -0.257 0.205) 2.097 1.228 ( 5.462 -1.538 0.551) 5.701 1.368 ( 0.682 0.632 -0.579) 1.095 1.387 ( -0.383 -3.242 -0.104) 3.266 1.644 ( -2.755 3.864 -0.154) 4.748 1.791 ( -0.610 -1.822 -0.060) 1.922 2.001 ( 1.279 -3.050 -0.669) 3.374 2.691 ( 1.711 -3.670 -0.041) 4.050 2.848 ( -1.022 3.697 0.021) 3.836 2.970 ( 0.509 -0.486 0.064) 0.707 3.062 ( -0.442 1.864 -0.014) 1.916 3.351 ( 0.045 0.459 -0.438) 0.636 3.406 ( -0.694 -0.221 0.333) 0.802 4.035 ( -1.229 2.915 -0.560) 3.213 4.565 ( -0.411 1.496 -0.068) 1.553 4.787 ( 5.488 -5.157 -3.303) 8.224 5.295 ( -1.157 1.506 3.682) 4.142 5.501 ( -2.494 -6.336 0.215) 6.812 5.697 ( -0.162 5.236 -1.889) 5.569 ======================= Grid point 14 (10/90) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -5.454 4.123 -0.903) 6.896 0.681 ( -10.559 -0.774 -1.539) 10.699 0.906 ( 3.012 5.670 1.169) 6.527 0.996 ( 0.432 -3.013 -1.230) 3.283 1.143 ( 0.470 -0.408 -0.163) 0.644 1.175 ( 1.658 0.966 0.381) 1.956 1.219 ( -2.474 -7.125 1.146) 7.629 1.373 ( 2.812 -1.296 -0.551) 3.145 1.385 ( 0.013 0.181 -0.966) 0.983 1.643 ( -2.176 4.234 0.469) 4.783 1.791 ( 2.115 0.313 -1.187) 2.445 1.999 ( 2.195 -2.352 -0.643) 3.281 2.693 ( 2.431 -3.146 0.009) 3.976 2.858 ( -1.934 3.493 -0.316) 4.005 2.968 ( 0.049 -0.908 0.072) 0.913 3.060 ( -1.599 1.174 -0.038) 1.984 3.355 ( 0.063 0.259 0.412) 0.491 3.406 ( 0.365 0.238 0.403) 0.594 4.044 ( -1.093 3.464 -0.398) 3.654 4.568 ( -0.831 0.497 1.160) 1.511 4.832 ( 6.923 -3.212 -2.945) 8.181 5.310 ( -2.755 3.619 3.348) 5.648 5.425 ( 1.886 -7.505 0.404) 7.748 5.726 ( -1.017 3.948 -0.384) 4.095 ======================= Grid point 15 (11/90) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( -10.268 -1.857 -1.214) 10.504 0.540 ( -8.977 3.384 -2.918) 10.028 0.912 ( -6.584 -3.765 -0.022) 7.585 0.988 ( 0.390 2.361 -0.135) 2.397 1.054 ( -2.505 -4.515 -0.173) 5.166 1.211 ( 1.579 0.405 0.334) 1.664 1.247 ( 4.509 0.827 0.144) 4.587 1.280 ( -5.558 0.703 -0.464) 5.622 1.465 ( 4.963 -0.484 -0.844) 5.058 1.644 ( -1.264 0.878 0.685) 1.685 1.856 ( 4.914 1.485 -0.732) 5.185 2.021 ( 2.589 -0.722 -0.690) 2.774 2.707 ( 2.174 -1.944 -0.093) 2.918 2.842 ( -2.769 2.151 -1.234) 3.717 2.958 ( -0.402 -0.760 0.227) 0.889 3.035 ( -2.156 0.326 0.329) 2.205 3.361 ( 0.107 0.072 0.487) 0.503 3.422 ( 0.790 0.232 0.356) 0.897 4.059 ( 0.094 1.902 -0.495) 1.967 4.550 ( -2.969 0.501 1.123) 3.213 4.919 ( 7.889 -0.964 -3.531) 8.696 5.279 ( -3.253 -0.758 -0.171) 3.345 5.463 ( 4.635 -1.583 7.576) 9.021 5.732 ( -1.097 2.042 -1.878) 2.983 ======================= Grid point 16 (12/90) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( -9.478 1.193 0.948) 9.600 0.362 ( -10.925 -1.099 -2.372) 11.233 0.686 ( -16.409 0.102 0.397) 16.414 0.996 ( -0.117 -0.136 -0.733) 0.754 1.016 ( -1.076 0.076 0.667) 1.268 1.177 ( -2.935 -0.009 0.257) 2.946 1.287 ( 3.452 0.019 -0.359) 3.471 1.341 ( 5.467 0.041 -0.352) 5.479 1.522 ( 2.506 0.125 -0.717) 2.610 1.630 ( -1.024 -0.145 0.577) 1.184 1.958 ( 6.341 -0.423 0.143) 6.357 2.057 ( 2.021 0.549 -0.536) 2.162 2.725 ( 1.328 -0.119 -0.217) 1.351 2.797 ( -2.672 0.137 -1.416) 3.027 2.942 ( -1.145 0.030 0.011) 1.145 3.004 ( -1.893 -0.117 0.588) 1.986 3.365 ( 0.133 -0.001 0.057) 0.145 3.434 ( 0.327 -0.019 0.109) 0.345 4.083 ( 2.050 0.053 -0.451) 2.100 4.490 ( -4.692 0.094 0.029) 4.693 5.022 ( 7.335 0.124 -4.922) 8.834 5.219 ( -2.427 -0.592 -0.175) 2.504 5.610 ( 3.904 1.005 17.046) 17.516 5.689 ( -0.909 -0.672 -11.273) 11.330 ======================= Grid point 18 (13/90) ======================= q-point: ( 0.12 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( -2.232 5.904 7.936) 10.140 0.432 ( -8.095 6.241 5.037) 11.395 0.701 ( -7.064 14.630 2.082) 16.379 1.004 ( 0.894 1.141 -0.185) 1.461 1.013 ( -1.291 -0.169 0.708) 1.482 1.164 ( -1.504 2.515 -0.980) 3.090 1.296 ( 1.485 -2.543 0.428) 2.976 1.342 ( 3.230 -4.052 -0.091) 5.182 1.531 ( 1.090 -1.892 0.160) 2.190 1.608 ( -1.364 0.675 -1.824) 2.376 1.956 ( 2.754 -5.209 -0.150) 5.894 2.066 ( 0.734 -1.693 0.357) 1.879 2.728 ( 0.653 -1.064 0.034) 1.249 2.824 ( -1.337 2.667 1.233) 3.229 2.940 ( -0.443 0.757 -0.139) 0.888 2.988 ( -1.319 1.841 -0.945) 2.454 3.357 ( 0.181 -0.182 -0.838) 0.877 3.432 ( 0.436 -0.321 -0.138) 0.559 4.089 ( 0.974 -1.447 0.196) 1.755 4.486 ( -1.302 4.111 -0.419) 4.332 5.007 ( -1.305 -2.658 -8.750) 9.238 5.231 ( 0.823 4.030 0.577) 4.153 5.314 ( -4.321 5.981 -9.681) 12.173 5.843 ( 4.325 -8.006 5.669) 10.721 ======================= Grid point 19 (14/90) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( -3.091 6.902 3.555) 8.357 0.461 ( 0.934 4.864 7.645) 9.109 0.830 ( -0.006 14.761 2.669) 15.001 0.987 ( -0.455 -1.375 -0.062) 1.450 1.046 ( 0.309 3.207 0.616) 3.280 1.172 ( 0.410 3.388 -0.978) 3.550 1.278 ( -0.567 -3.469 0.554) 3.559 1.323 ( -0.788 -3.944 0.237) 4.029 1.507 ( -1.552 -2.105 -0.635) 2.691 1.599 ( 1.452 0.356 -1.706) 2.268 1.913 ( 0.308 -7.647 0.020) 7.653 2.051 ( -1.203 -0.959 -0.219) 1.554 2.749 ( 0.979 0.372 -0.423) 1.130 2.788 ( -3.075 0.657 0.740) 3.230 2.956 ( -0.148 1.794 0.061) 1.801 2.996 ( 1.107 1.445 -0.531) 1.896 3.353 ( 0.136 -0.087 -0.969) 0.982 3.434 ( 0.273 -0.495 -0.114) 0.577 4.063 ( -0.931 -2.515 -0.147) 2.685 4.513 ( 0.206 4.410 -0.160) 4.418 4.863 ( -5.050 -0.613 -8.481) 9.890 5.263 ( -1.495 2.840 0.305) 3.224 5.416 ( 8.694 8.969 -5.964) 13.842 5.806 ( -1.057 -10.678 4.520) 11.643 ======================= Grid point 20 (15/90) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 8.589 6.171 2.615) 10.895 0.588 ( 3.140 5.945 5.420) 8.636 0.945 ( -0.507 5.786 0.956) 5.887 0.974 ( 0.884 -0.564 0.352) 1.106 1.062 ( -2.708 3.290 0.132) 4.263 1.218 ( -2.887 -3.215 0.739) 4.384 1.247 ( -0.091 1.977 0.099) 1.982 1.268 ( 1.385 1.927 -0.462) 2.417 1.446 ( -2.153 -3.553 -0.140) 4.157 1.629 ( 2.568 0.450 -1.581) 3.049 1.837 ( -0.675 -6.634 -0.046) 6.668 2.012 ( -2.048 -1.040 0.404) 2.332 2.704 ( -3.037 -0.868 -0.046) 3.159 2.823 ( 2.583 1.759 0.294) 3.139 2.962 ( -0.505 1.011 -0.137) 1.139 3.036 ( 1.959 1.193 -0.270) 2.309 3.349 ( 0.094 0.202 -0.932) 0.959 3.428 ( -0.215 -0.835 -0.238) 0.894 4.039 ( 0.668 -0.821 -0.360) 1.118 4.571 ( 1.620 3.561 -0.337) 3.927 4.735 ( -4.402 -1.228 -4.874) 6.681 5.278 ( 0.178 1.916 0.507) 1.989 5.591 ( 5.505 6.073 -2.792) 8.659 5.680 ( -3.668 -9.185 1.918) 10.075 ======================= Grid point 21 (16/90) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 2.627 5.268 2.070) 6.240 0.758 ( 6.355 6.163 2.458) 9.188 0.948 ( 0.659 -1.915 -0.587) 2.109 1.012 ( -7.140 4.926 0.021) 8.675 1.034 ( 5.091 -0.964 0.401) 5.197 1.153 ( -2.146 -0.311 0.510) 2.227 1.201 ( -1.508 -1.463 0.278) 2.119 1.351 ( -3.361 -6.615 0.378) 7.429 1.382 ( 3.067 4.607 -0.444) 5.552 1.672 ( 2.326 2.002 -1.676) 3.497 1.776 ( -0.657 -3.693 0.469) 3.780 1.975 ( -1.331 -1.207 0.605) 1.896 2.656 ( -1.046 -1.850 0.014) 2.125 2.879 ( 1.243 2.346 0.352) 2.678 2.960 ( -0.046 -0.153 -0.298) 0.338 3.073 ( 1.116 1.165 -0.198) 1.625 3.351 ( 0.216 0.662 -0.535) 0.878 3.411 ( -0.386 -1.015 -0.199) 1.104 4.064 ( 1.283 2.299 -0.252) 2.645 4.614 ( -1.588 3.420 -0.076) 3.771 4.648 ( 1.264 -4.038 -2.446) 4.887 5.305 ( 1.158 0.192 1.129) 1.629 5.525 ( -5.286 -6.198 1.325) 8.253 5.706 ( 3.055 4.053 -2.258) 5.555 ======================= Grid point 22 (17/90) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -5.164 3.303 0.839) 6.187 0.823 ( -3.622 -0.999 -0.400) 3.779 0.940 ( 0.365 -1.080 0.179) 1.154 0.974 ( -2.304 9.603 0.287) 9.880 1.130 ( 1.895 -0.991 0.129) 2.143 1.151 ( 1.640 0.105 -0.292) 1.669 1.194 ( 1.228 -4.315 0.968) 4.590 1.222 ( 1.590 -4.539 -0.832) 4.880 1.437 ( -0.435 1.716 -0.203) 1.782 1.722 ( -0.380 4.309 -0.925) 4.423 1.740 ( 0.644 -3.165 0.201) 3.236 1.957 ( 0.296 -0.583 -0.048) 0.655 2.638 ( 0.967 -1.492 -0.061) 1.780 2.908 ( -0.795 2.130 0.037) 2.274 2.955 ( 0.401 -0.988 -0.111) 1.072 3.088 ( -0.406 0.713 -0.112) 0.828 3.361 ( 0.081 0.784 0.114) 0.797 3.399 ( 0.345 -0.925 0.009) 0.988 4.099 ( -0.835 3.268 -0.337) 3.390 4.595 ( -0.959 0.459 1.140) 1.559 4.675 ( 5.115 -1.761 -2.255) 5.861 5.331 ( 2.072 -2.921 1.371) 3.834 5.408 ( -3.954 -1.097 0.318) 4.116 5.758 ( 0.601 2.170 -0.509) 2.309 ======================= Grid point 23 (18/90) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -9.715 -0.659 1.100) 9.799 0.715 ( -8.999 0.267 -0.193) 9.005 0.944 ( 0.420 -0.365 0.047) 0.559 1.033 ( -3.061 4.623 -0.710) 5.590 1.038 ( -1.138 -4.096 0.133) 4.253 1.180 ( 2.847 -0.505 0.158) 2.895 1.185 ( 1.417 0.905 -1.425) 2.204 1.347 ( 8.289 0.318 -0.239) 8.298 1.394 ( -5.590 0.244 -0.131) 5.597 1.683 ( -2.547 -1.214 0.835) 2.942 1.783 ( 3.301 0.355 -0.617) 3.377 1.980 ( 2.098 1.523 -0.727) 2.692 2.658 ( 2.218 -0.023 -0.182) 2.226 2.889 ( -2.308 0.107 -0.875) 2.471 2.957 ( 0.239 -0.195 0.381) 0.490 3.072 ( -1.725 -0.183 0.180) 1.744 3.365 ( -0.193 0.160 0.187) 0.313 3.407 ( 1.131 -0.492 0.191) 1.248 4.087 ( -2.087 0.553 -0.723) 2.277 4.596 ( -0.851 -0.212 0.974) 1.310 4.758 ( 6.994 1.259 -2.846) 7.655 5.292 ( -1.366 -3.731 -0.561) 4.013 5.432 ( 3.281 2.323 3.534) 5.353 5.762 ( -1.303 -0.162 -0.175) 1.325 ======================= Grid point 24 (19/90) ======================= q-point: (-0.12 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( -9.206 1.412 3.031) 9.795 0.526 ( -10.683 -2.722 0.870) 11.059 0.920 ( -7.253 4.133 0.292) 8.353 0.971 ( 1.029 -2.068 -0.904) 2.480 1.058 ( -2.136 3.553 0.442) 4.169 1.218 ( 2.435 0.051 0.338) 2.458 1.229 ( 2.950 -1.005 -1.730) 3.564 1.284 ( -4.743 -0.212 -0.437) 4.768 1.464 ( 4.704 0.968 -0.214) 4.808 1.645 ( -0.920 -1.589 0.721) 1.973 1.844 ( 5.040 -1.710 0.331) 5.333 2.032 ( 2.047 1.935 -0.701) 2.903 2.705 ( 2.178 2.072 -0.118) 3.009 2.830 ( -2.917 -1.583 -0.982) 3.461 2.959 ( -0.421 0.540 0.119) 0.695 3.037 ( -1.975 -0.659 0.463) 2.133 3.363 ( -0.007 -0.090 -0.260) 0.275 3.422 ( 0.969 -0.471 0.043) 1.078 4.055 ( -0.022 -1.397 -0.764) 1.592 4.557 ( -3.243 -0.650 -0.468) 3.341 4.884 ( 6.895 3.224 -3.611) 8.425 5.245 ( -1.238 -0.929 0.228) 1.565 5.561 ( 6.202 1.030 3.570) 7.230 5.703 ( -3.311 -2.491 -1.144) 4.299 ======================= Grid point 26 (20/90) ======================= q-point: ( 0.12 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -5.099 5.273 4.883) 8.811 0.605 ( -0.769 7.934 4.045) 8.939 0.925 ( -5.551 2.945 1.283) 6.414 0.989 ( 1.415 1.060 0.240) 1.785 1.061 ( -5.195 0.047 0.364) 5.208 1.206 ( 0.902 -0.297 -0.009) 0.949 1.234 ( 4.162 -1.671 -1.160) 4.632 1.290 ( -1.768 3.763 0.452) 4.182 1.480 ( 1.521 -4.630 0.727) 4.928 1.625 ( -0.332 1.424 -1.393) 2.019 1.866 ( 3.038 -2.940 0.361) 4.243 2.034 ( 0.600 -2.530 0.712) 2.696 2.707 ( -0.305 -2.529 -0.181) 2.554 2.860 ( 1.255 3.349 0.586) 3.624 2.954 ( -1.136 -0.338 -0.165) 1.197 3.028 ( -1.225 2.204 -0.386) 2.551 3.348 ( 0.063 0.012 -0.956) 0.958 3.415 ( 0.695 -0.655 -0.331) 1.011 4.065 ( 1.885 1.228 0.136) 2.254 4.531 ( -0.653 2.664 -0.957) 2.905 4.923 ( 1.511 -4.139 -3.864) 5.860 5.275 ( 0.105 3.317 -0.299) 3.332 5.371 ( -5.114 -2.919 -1.428) 6.059 5.750 ( 3.137 -0.938 0.259) 3.284 ======================= Grid point 27 (21/90) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -1.436 5.237 5.086) 7.440 0.586 ( -9.891 3.865 3.812) 11.283 0.948 ( 0.189 6.195 0.809) 6.250 0.986 ( -1.251 -1.623 0.918) 2.246 1.062 ( 2.961 4.720 0.527) 5.597 1.211 ( 0.074 -0.641 0.386) 0.752 1.278 ( -0.279 3.034 -0.698) 3.126 1.285 ( -0.181 -0.839 0.570) 1.030 1.471 ( 2.318 -4.208 -0.085) 4.805 1.600 ( -2.336 0.458 -1.434) 2.779 1.845 ( -0.195 -5.870 0.517) 5.896 2.040 ( 1.293 -0.997 -0.203) 1.646 2.707 ( 2.448 -0.976 -0.191) 2.643 2.864 ( -3.596 0.543 0.124) 3.639 2.953 ( 1.326 0.748 -0.113) 1.526 3.021 ( -1.766 1.994 -0.249) 2.675 3.344 ( 0.109 0.205 -1.003) 1.029 3.417 ( 0.642 -0.976 -0.359) 1.222 4.069 ( -1.823 -0.815 -0.113) 2.000 4.549 ( -0.050 2.887 -0.790) 2.993 4.859 ( -0.724 -3.075 -5.160) 6.051 5.309 ( -1.245 0.046 2.092) 2.435 5.347 ( 4.460 5.911 -2.776) 7.908 5.751 ( -0.257 -4.482 0.830) 4.566 ======================= Grid point 28 (22/90) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( -1.571 2.659 3.233) 4.471 0.635 ( 1.403 6.479 3.548) 7.519 0.919 ( -0.432 -4.643 -0.559) 4.697 1.019 ( -0.181 2.669 1.661) 3.149 1.179 ( -1.184 4.463 1.378) 4.818 1.223 ( 2.479 2.740 -0.365) 3.713 1.252 ( -1.490 2.491 -0.416) 2.933 1.296 ( -1.476 1.303 0.736) 2.101 1.456 ( -1.352 -2.472 -0.025) 2.818 1.567 ( 1.550 -1.915 -1.340) 2.805 1.783 ( -0.415 -5.095 0.280) 5.120 2.036 ( -0.824 -0.544 -0.069) 0.990 2.749 ( 0.697 0.118 -0.505) 0.869 2.798 ( -1.655 -0.156 0.227) 1.678 2.984 ( 0.245 0.820 0.132) 0.866 3.013 ( 0.279 0.827 -0.314) 0.927 3.344 ( 0.161 0.432 -0.791) 0.916 3.412 ( 0.375 -1.316 -0.464) 1.445 4.022 ( -0.916 -1.410 -0.188) 1.691 4.576 ( 0.574 2.299 -0.746) 2.484 4.789 ( -3.183 0.144 -2.944) 4.338 5.301 ( -0.715 0.398 0.789) 1.137 5.504 ( 7.760 4.823 -2.141) 9.384 5.674 ( -3.292 -5.855 1.305) 6.843 ======================= Grid point 29 (23/90) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 8.366 1.926 1.387) 8.696 0.755 ( 3.064 5.879 1.564) 6.811 0.875 ( 2.058 -5.150 -0.504) 5.569 1.033 ( -1.286 1.248 0.536) 1.871 1.167 ( -2.015 1.003 0.863) 2.411 1.197 ( -4.181 2.963 -0.241) 5.130 1.259 ( -4.968 2.492 0.715) 5.604 1.358 ( 1.432 0.543 -0.366) 1.575 1.367 ( -2.428 -2.172 0.865) 3.371 1.605 ( 4.713 -0.824 -1.107) 4.911 1.752 ( 0.532 -1.625 0.078) 1.711 2.009 ( -2.051 -0.290 0.926) 2.269 2.689 ( -3.918 -0.507 -0.060) 3.951 2.850 ( 3.880 0.730 0.212) 3.954 2.972 ( -1.334 0.203 -0.308) 1.384 3.048 ( 2.336 0.328 -0.108) 2.361 3.350 ( 0.358 0.593 -0.310) 0.759 3.399 ( -0.023 -1.301 -0.568) 1.420 4.034 ( 2.932 0.298 0.244) 2.958 4.590 ( 0.220 -0.122 -0.897) 0.931 4.722 ( -4.735 2.152 -0.257) 5.207 5.303 ( -0.019 0.414 0.189) 0.456 5.541 ( -3.485 -5.697 -0.642) 6.710 5.659 ( 4.897 2.900 -0.361) 5.702 ======================= Grid point 30 (24/90) ======================= q-point: (-0.38 -0.62 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 4.528 -2.834 -0.439) 5.359 0.809 ( 1.476 1.125 -1.139) 2.177 0.940 ( 4.400 1.602 1.547) 4.931 1.022 ( 1.490 0.045 -0.471) 1.563 1.157 ( -0.754 0.988 0.200) 1.258 1.162 ( -2.835 2.295 -0.239) 3.655 1.182 ( -7.593 0.314 0.331) 7.607 1.228 ( -4.114 -2.001 0.535) 4.606 1.431 ( 2.173 0.351 0.098) 2.203 1.669 ( 3.569 -0.940 0.005) 3.691 1.763 ( 0.365 1.862 -0.311) 1.923 1.977 ( -2.112 0.277 0.711) 2.245 2.637 ( -1.702 0.027 0.065) 1.703 2.914 ( 2.439 0.667 0.410) 2.561 2.947 ( -1.173 -0.568 -0.413) 1.367 3.082 ( 1.396 -0.143 -0.001) 1.403 3.364 ( 0.814 0.347 0.257) 0.921 3.382 ( -0.267 -0.899 -0.442) 1.037 4.103 ( 2.946 0.973 0.414) 3.130 4.578 ( 0.308 -1.498 -0.471) 1.600 4.682 ( -2.947 3.339 0.906) 4.545 5.303 ( -0.246 -0.517 -0.087) 0.579 5.436 ( -2.256 -3.257 -0.917) 4.066 5.742 ( 2.664 0.850 0.073) 2.797 ======================= Grid point 32 (25/90) ======================= q-point: (-0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( -3.094 -4.475 -0.209) 5.444 0.813 ( -2.537 -0.085 1.077) 2.757 0.940 ( -4.552 -4.371 -0.607) 6.340 1.011 ( 0.218 -1.395 -0.979) 1.718 1.141 ( -1.272 2.172 -0.495) 2.565 1.154 ( 0.822 1.089 0.028) 1.364 1.190 ( 1.973 0.771 -1.126) 2.399 1.219 ( 2.870 7.082 0.741) 7.677 1.443 ( -0.559 -1.081 0.075) 1.219 1.686 ( 0.062 -3.601 1.462) 3.887 1.779 ( -0.811 2.498 -0.655) 2.707 1.971 ( 0.553 2.232 -0.680) 2.398 2.638 ( 0.846 1.531 0.025) 1.749 2.912 ( -1.722 -1.586 -0.398) 2.375 2.950 ( 1.026 0.515 0.449) 1.233 3.086 ( -0.360 -1.003 0.199) 1.084 3.368 ( 0.046 -0.952 -0.336) 1.011 3.384 ( 0.751 0.233 0.553) 0.962 4.113 ( -1.595 -1.853 -0.251) 2.458 4.576 ( 1.192 -1.501 -0.092) 1.919 4.719 ( 1.667 5.791 0.433) 6.042 5.280 ( -1.159 -1.590 0.059) 1.969 5.416 ( 2.111 0.532 -0.358) 2.206 5.764 ( 0.021 -1.603 0.523) 1.686 ======================= Grid point 33 (26/90) ======================= q-point: (-0.12 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -5.938 -4.007 1.354) 7.290 0.707 ( -10.692 0.507 2.305) 10.949 0.873 ( 4.475 -5.050 -0.766) 6.791 1.023 ( -1.124 2.287 -0.191) 2.556 1.143 ( 0.154 1.107 -0.625) 1.280 1.162 ( 0.760 0.711 -1.934) 2.196 1.218 ( -1.473 5.564 0.459) 5.774 1.378 ( 3.912 2.225 -0.344) 4.513 1.386 ( -2.007 -0.174 0.078) 2.016 1.633 ( -1.129 -4.746 1.186) 5.020 1.789 ( 0.866 0.247 0.325) 0.957 2.017 ( 1.760 2.552 -0.980) 3.251 2.691 ( 2.426 3.306 0.001) 4.101 2.851 ( -2.620 -2.828 -0.368) 3.873 2.967 ( 0.222 0.664 0.243) 0.741 3.059 ( -1.376 -1.321 0.368) 1.942 3.360 ( -0.008 -0.434 -0.482) 0.649 3.400 ( 0.886 -0.392 0.312) 1.018 4.046 ( -1.825 -2.912 -0.627) 3.493 4.572 ( -0.235 -1.048 -0.704) 1.284 4.828 ( 3.605 5.980 -0.851) 7.034 5.248 ( -0.675 -1.679 1.019) 2.077 5.499 ( 4.938 2.578 0.178) 5.573 5.716 ( -2.535 -3.918 -0.073) 4.667 ======================= Grid point 36 (27/90) ======================= q-point: ( 0.12 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 2.127 4.697 1.023) 5.257 0.722 ( -4.056 7.499 2.622) 8.919 0.884 ( 7.287 -0.786 -1.114) 7.414 1.024 ( -1.983 -1.118 1.512) 2.734 1.147 ( 1.566 -0.736 0.305) 1.757 1.171 ( 1.613 -0.496 0.174) 1.696 1.202 ( -8.301 -1.071 -0.598) 8.391 1.380 ( -0.491 0.064 0.159) 0.520 1.400 ( 0.574 -3.632 0.582) 3.722 1.627 ( 2.020 3.863 -1.285) 4.544 1.807 ( 1.843 -1.183 0.417) 2.229 2.014 ( -0.847 -2.870 0.964) 3.144 2.691 ( -1.509 -3.469 -0.169) 3.786 2.861 ( 2.317 3.261 0.050) 4.000 2.966 ( -0.847 -0.625 -0.193) 1.070 3.058 ( 0.086 1.966 -0.256) 1.984 3.349 ( -0.342 0.591 -0.291) 0.742 3.398 ( 0.323 -0.431 -0.362) 0.649 4.050 ( 2.432 3.076 0.240) 3.928 4.554 ( -0.690 1.073 -0.316) 1.314 4.852 ( -0.675 -5.596 -1.280) 5.780 5.264 ( 2.221 1.165 -0.580) 2.574 5.435 ( -5.791 -3.360 1.095) 6.784 5.720 ( 2.125 3.366 -1.022) 4.110 ======================= Grid point 37 (28/90) ======================= q-point: ( 0.25 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -2.636 5.028 2.196) 6.087 0.777 ( -4.557 3.675 2.786) 6.483 0.981 ( 2.411 2.102 1.176) 3.408 0.993 ( -1.709 -0.475 -0.987) 2.030 1.074 ( -1.547 2.065 0.785) 2.697 1.172 ( 1.701 -1.630 0.303) 2.375 1.212 ( 3.732 -0.598 -0.441) 3.806 1.357 ( 3.507 -7.353 -0.034) 8.147 1.396 ( -2.810 3.818 -0.097) 4.741 1.647 ( -2.115 2.141 -1.190) 3.236 1.810 ( -0.091 -3.388 0.822) 3.487 1.998 ( 1.658 -1.597 0.171) 2.308 2.659 ( 1.166 -1.927 -0.208) 2.262 2.909 ( -0.456 1.483 -0.036) 1.552 2.943 ( -0.222 -0.317 -0.302) 0.491 3.066 ( -1.244 1.661 -0.204) 2.085 3.348 ( -0.456 1.036 -0.441) 1.214 3.395 ( 0.441 -0.981 -0.376) 1.139 4.099 ( -0.909 1.667 -0.198) 1.909 4.559 ( 0.284 1.192 -0.601) 1.365 4.783 ( 1.192 -5.200 -2.497) 5.891 5.304 ( 1.797 -0.561 -0.172) 1.890 5.366 ( -1.593 2.039 1.999) 3.270 5.746 ( -0.831 0.791 -0.960) 1.496 ======================= Grid point 38 (29/90) ======================= q-point: ( 0.38 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( -7.683 0.127 2.004) 7.941 0.718 ( -2.365 6.033 1.956) 6.769 0.899 ( -3.128 -4.333 -0.847) 5.411 1.037 ( 1.152 0.488 1.460) 1.923 1.176 ( 0.827 -1.449 0.041) 1.669 1.193 ( 4.914 5.544 0.042) 7.408 1.274 ( 3.152 1.272 -0.290) 3.411 1.363 ( 1.336 -1.639 -0.419) 2.156 1.380 ( 1.002 -0.923 -0.288) 1.393 1.592 ( -4.771 0.062 -0.300) 4.781 1.764 ( -1.371 -2.914 0.620) 3.279 2.020 ( 1.643 -0.407 -0.784) 1.866 2.689 ( 3.725 -0.481 -0.211) 3.762 2.862 ( -4.207 -0.259 -0.328) 4.227 2.965 ( 1.637 0.395 0.232) 1.700 3.046 ( -2.188 0.678 -0.166) 2.297 3.348 ( -0.368 0.914 -0.346) 1.045 3.391 ( 0.432 -1.015 -0.132) 1.111 4.050 ( -3.682 -0.702 -0.522) 3.785 4.577 ( 0.820 1.013 -0.474) 1.387 4.772 ( 2.420 -2.003 -1.808) 3.625 5.310 ( 0.003 -0.921 0.906) 1.292 5.439 ( 4.299 4.364 0.712) 6.167 5.699 ( -3.565 -1.588 -0.369) 3.920 ======================= Grid point 39 (30/90) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( -0.000 0.000 0.000) 0.000 0.769 ( 0.000 0.000 0.000) 0.000 0.821 ( 0.000 0.000 0.000) 0.000 1.055 ( 0.000 0.000 0.000) 0.000 1.172 ( -0.000 0.000 0.000) 0.000 1.269 ( -0.000 0.000 0.000) 0.000 1.317 ( 0.000 0.000 0.000) 0.000 1.342 ( -0.000 -0.000 0.000) 0.000 1.425 ( 0.000 0.000 0.000) 0.000 1.521 ( -0.000 0.000 0.000) 0.000 1.737 ( -0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.746 ( -0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.992 ( -0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.389 ( 0.000 0.000 0.000) 0.000 4.007 ( -0.000 0.000 0.000) 0.000 4.590 ( -0.000 0.000 0.000) 0.000 4.779 ( 0.000 0.000 0.000) 0.000 5.307 ( 0.000 0.000 0.000) 0.000 5.540 ( 0.000 0.000 0.000) 0.000 5.624 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 78 (31/90) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.155 ( 0.000 -0.000 8.194) 8.194 0.155 ( 0.000 -0.000 8.194) 8.194 0.278 ( 0.000 -0.000 14.865) 14.865 0.996 ( 0.000 -0.000 0.489) 0.489 0.996 ( 0.000 -0.000 0.489) 0.489 1.131 ( -0.000 0.000 -1.600) 1.600 1.363 ( 0.000 -0.000 0.387) 0.387 1.460 ( -0.000 0.000 -0.486) 0.486 1.541 ( -0.000 0.000 -1.055) 1.055 1.541 ( -0.000 0.000 -1.055) 1.055 2.093 ( -0.000 0.000 -0.234) 0.234 2.093 ( -0.000 0.000 -0.234) 0.234 2.746 ( -0.000 0.000 -0.036) 0.036 2.746 ( -0.000 0.000 -0.036) 0.036 2.907 ( 0.000 -0.000 0.048) 0.048 2.907 ( 0.000 -0.000 0.048) 0.048 3.362 ( -0.000 0.000 -0.672) 0.672 3.436 ( 0.000 -0.000 0.115) 0.115 4.153 ( -0.000 0.000 -0.059) 0.059 4.377 ( -0.000 0.000 -0.044) 0.044 4.377 ( -0.000 0.000 -0.044) 0.044 5.172 ( 0.000 -0.000 0.337) 0.337 5.172 ( 0.000 -0.000 0.337) 0.337 6.198 ( -0.000 0.000 -0.026) 0.026 ======================= Grid point 79 (32/90) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 9.069 -1.800 6.101) 11.077 0.392 ( 4.316 3.541 9.997) 11.450 0.473 ( 13.767 10.411 5.363) 18.074 0.992 ( -0.109 -0.537 0.324) 0.637 1.014 ( 0.785 0.845 0.555) 1.280 1.131 ( 0.973 0.640 -1.415) 1.833 1.338 ( -2.109 -1.211 0.211) 2.441 1.402 ( -4.056 -3.004 -0.688) 5.094 1.531 ( 0.589 -1.260 -1.021) 1.725 1.587 ( 1.696 2.263 -1.973) 3.448 2.032 ( -4.669 -1.931 -0.291) 5.061 2.088 ( -0.339 -1.194 0.001) 1.241 2.743 ( -0.121 -0.026 -0.204) 0.239 2.767 ( 2.280 -1.135 0.466) 2.589 2.924 ( 1.408 0.287 -0.109) 1.441 2.957 ( 1.889 2.607 -1.120) 3.409 3.355 ( -0.210 -0.072 -0.914) 0.941 3.436 ( -0.188 -0.001 0.021) 0.189 4.117 ( -2.309 -1.888 -0.093) 2.985 4.415 ( 3.243 1.259 -0.373) 3.498 4.750 ( 17.933 6.783 -18.472) 26.624 5.192 ( 1.542 1.571 0.503) 2.258 5.237 ( 4.458 6.938 -0.942) 8.301 6.043 ( -10.975 -6.164 4.413) 13.339 ======================= Grid point 80 (33/90) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 6.901 2.352 5.423) 9.086 0.535 ( 3.408 1.170 6.502) 7.434 0.829 ( 13.231 7.670 2.842) 15.555 0.983 ( -0.773 -0.973 0.620) 1.389 1.048 ( 2.177 1.543 0.235) 2.678 1.166 ( 2.583 1.840 -1.011) 3.329 1.273 ( -4.312 -2.359 -1.319) 5.089 1.290 ( -3.164 -3.394 0.462) 4.663 1.520 ( -0.073 -1.522 -0.021) 1.524 1.609 ( 0.118 1.404 -1.622) 2.148 1.921 ( -5.051 -2.903 0.195) 5.828 2.065 ( -0.643 -1.408 0.008) 1.548 2.741 ( -0.149 0.583 -0.532) 0.803 2.794 ( 1.956 -1.867 0.607) 2.771 2.952 ( 1.318 0.592 -0.007) 1.445 2.999 ( 1.215 1.929 -0.521) 2.339 3.344 ( -0.271 0.020 -1.064) 1.098 3.427 ( -0.797 -0.124 -0.093) 0.812 4.058 ( -1.849 -2.192 -0.230) 2.877 4.480 ( 2.730 1.760 -0.689) 3.320 4.843 ( 5.581 -2.779 -9.947) 11.740 5.250 ( 2.191 1.613 1.834) 3.281 5.399 ( 4.116 10.325 -2.745) 11.450 5.825 ( -9.544 -6.418 2.436) 11.756 ======================= Grid point 81 (34/90) ======================= q-point: ( 0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 0.586 -1.063 2.379) 2.671 0.642 ( 5.783 4.873 3.701) 8.419 0.924 ( -5.230 -3.090 0.536) 6.098 1.017 ( 3.069 0.686 0.357) 3.165 1.154 ( 2.214 0.519 0.735) 2.390 1.169 ( 0.935 -1.666 0.455) 1.964 1.220 ( 0.699 4.345 -0.394) 4.419 1.282 ( 4.711 0.242 -0.331) 4.729 1.491 ( -1.469 -2.462 0.285) 2.881 1.592 ( -2.245 0.446 -1.336) 2.650 1.828 ( -2.838 -2.148 0.114) 3.561 2.045 ( -0.193 -1.228 -0.020) 1.243 2.744 ( 0.005 0.872 -0.495) 1.003 2.800 ( 0.620 -1.558 0.188) 1.687 2.974 ( 0.501 0.444 0.074) 0.674 3.029 ( 0.861 1.022 -0.326) 1.376 3.339 ( 0.265 0.324 -0.655) 0.778 3.409 ( -0.961 -0.079 0.007) 0.964 4.017 ( -0.686 -1.441 -0.214) 1.610 4.531 ( 1.891 1.477 -0.227) 2.411 4.840 ( 3.338 -2.391 -5.513) 6.874 5.293 ( -1.208 0.905 3.684) 3.981 5.517 ( 0.086 8.055 0.013) 8.056 5.659 ( -2.382 -5.775 -1.689) 6.471 ======================= Grid point 82 (35/90) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( -2.182 -1.302 -0.277) 2.556 0.754 ( -8.946 -5.712 -0.584) 10.630 0.806 ( 5.691 4.802 1.369) 7.571 1.037 ( 0.176 -1.249 -0.760) 1.472 1.143 ( 0.285 -0.079 0.963) 1.008 1.175 ( 0.494 -0.168 1.750) 1.826 1.311 ( -1.126 2.421 0.125) 2.673 1.353 ( 1.574 -1.622 -0.323) 2.283 1.436 ( -0.323 -2.163 -0.321) 2.211 1.556 ( -0.359 1.814 -0.898) 2.056 1.787 ( -0.397 -0.532 -0.809) 1.046 2.037 ( 0.640 -1.055 -0.046) 1.234 2.752 ( 0.326 0.565 -0.085) 0.658 2.794 ( -0.055 -0.515 -0.022) 0.518 2.979 ( -0.197 0.150 0.040) 0.251 3.040 ( -0.062 0.152 -0.408) 0.440 3.352 ( 0.750 0.321 0.161) 0.832 3.400 ( -0.234 0.429 0.089) 0.497 4.007 ( 0.512 -0.338 0.006) 0.614 4.567 ( 0.732 0.528 0.906) 1.279 4.854 ( 3.253 -0.346 -3.635) 4.891 5.275 ( -3.728 1.567 3.431) 5.303 5.549 ( 0.088 -0.808 1.361) 1.585 5.633 ( 1.931 1.003 -2.538) 3.343 ======================= Grid point 83 (36/90) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -3.734 -1.594 -1.706) 4.404 0.534 ( -9.613 -6.119 -0.101) 11.395 0.927 ( 3.268 2.752 0.423) 4.294 0.994 ( -3.122 -2.444 -0.360) 3.982 1.141 ( -3.811 -2.435 0.389) 4.539 1.213 ( 1.955 -0.121 1.241) 2.319 1.238 ( -2.499 1.344 0.445) 2.872 1.282 ( -3.255 -3.644 -0.007) 4.886 1.466 ( 2.773 0.851 -0.628) 2.968 1.605 ( 1.916 2.175 -0.536) 2.948 1.805 ( 3.044 2.062 -1.068) 3.828 2.043 ( 1.164 -0.780 -0.170) 1.412 2.760 ( -0.120 0.471 0.077) 0.491 2.787 ( -0.194 -0.696 -0.020) 0.723 2.972 ( -0.604 -0.201 0.196) 0.666 3.028 ( -0.871 -0.280 -0.369) 0.987 3.363 ( 0.173 0.027 0.195) 0.262 3.414 ( 0.833 0.796 0.268) 1.183 4.025 ( 1.471 0.468 0.096) 1.546 4.565 ( -1.602 -1.070 1.239) 2.290 4.902 ( 4.236 1.389 -2.829) 5.280 5.264 ( -1.890 1.969 1.935) 3.346 5.563 ( 2.626 -1.926 2.393) 4.042 5.653 ( -0.051 1.896 -2.630) 3.242 ======================= Grid point 84 (37/90) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( -8.013 -5.876 2.504) 10.247 0.377 ( -6.105 -2.962 0.042) 6.786 0.796 ( -13.791 -8.021 1.064) 15.989 0.987 ( 0.997 0.538 0.223) 1.155 1.038 ( -2.734 -1.463 0.134) 3.104 1.187 ( -2.836 -1.359 -0.492) 3.183 1.268 ( 3.330 1.525 0.305) 3.676 1.318 ( 4.321 2.193 0.452) 4.866 1.515 ( 2.280 0.629 -0.276) 2.381 1.623 ( -0.371 0.468 -0.861) 1.048 1.915 ( 6.027 3.998 -0.167) 7.235 2.057 ( 1.335 -0.284 -0.389) 1.419 2.756 ( -1.128 1.124 -0.286) 1.618 2.774 ( 0.415 -2.435 0.585) 2.539 2.954 ( -1.218 -0.757 0.085) 1.437 3.004 ( -1.370 -0.256 -0.300) 1.426 3.364 ( 0.069 0.083 -0.228) 0.252 3.433 ( 0.399 0.353 0.213) 0.574 4.064 ( 2.334 0.950 0.005) 2.520 4.509 ( -3.562 -2.121 0.587) 4.187 4.982 ( 5.997 0.920 -4.196) 7.377 5.247 ( -2.226 -0.768 1.296) 2.688 5.584 ( -4.623 3.593 -11.034) 12.491 5.684 ( 6.213 -0.061 9.101) 11.019 ======================= Grid point 87 (38/90) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( -6.700 5.751 5.612) 10.462 0.440 ( 2.529 4.673 9.556) 10.934 0.534 ( 0.574 15.011 6.425) 16.338 0.997 ( -0.505 -0.144 0.309) 0.609 1.016 ( 0.441 0.985 0.616) 1.243 1.122 ( 0.038 1.211 -1.381) 1.837 1.338 ( 0.058 -2.368 -0.037) 2.369 1.407 ( -0.640 -4.100 -0.281) 4.159 1.526 ( -2.009 -0.378 -1.300) 2.422 1.564 ( 1.797 2.085 -2.068) 3.443 2.041 ( 1.508 -4.825 -0.271) 5.063 2.074 ( -1.750 -1.367 -0.113) 2.224 2.743 ( 0.115 -0.022 -0.175) 0.210 2.770 ( -2.072 1.583 0.253) 2.620 2.921 ( -0.311 1.453 -0.030) 1.486 2.952 ( 1.237 2.762 -0.897) 3.157 3.350 ( 0.053 -0.191 -1.049) 1.067 3.438 ( 0.109 -0.007 -0.025) 0.112 4.117 ( -0.546 -2.877 -0.078) 2.929 4.425 ( -0.606 4.146 -0.213) 4.196 4.647 ( -1.790 16.898 -13.126) 21.472 5.192 ( 0.522 3.031 -0.065) 3.076 5.236 ( 2.652 5.335 0.336) 5.967 6.064 ( 0.150 -11.647 2.832) 11.988 ======================= Grid point 88 (39/90) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 7.232 6.928 4.520) 10.988 0.555 ( 1.981 2.224 8.183) 8.708 0.764 ( 5.524 11.820 3.080) 13.406 0.992 ( -0.222 -0.261 0.715) 0.793 1.035 ( 0.446 0.776 0.145) 0.907 1.151 ( 2.028 3.514 -1.019) 4.183 1.299 ( -1.572 -2.823 0.137) 3.234 1.314 ( -4.486 -4.405 -0.413) 6.301 1.495 ( -0.155 -1.822 -0.473) 1.889 1.600 ( 1.659 1.460 -2.035) 3.004 1.966 ( -3.306 -5.513 0.200) 6.432 2.042 ( -0.329 -2.093 -0.029) 2.119 2.724 ( -0.817 -1.187 0.086) 1.444 2.788 ( 1.062 1.928 0.412) 2.239 2.938 ( 0.639 1.163 -0.167) 1.337 2.999 ( 1.545 2.389 -0.652) 2.919 3.342 ( -0.100 -0.032 -1.099) 1.104 3.435 ( -0.316 -0.161 -0.182) 0.398 4.067 ( -1.488 -2.322 -0.189) 2.765 4.479 ( 1.282 4.915 -0.511) 5.105 4.693 ( 2.515 2.506 -8.311) 9.038 5.238 ( 1.664 2.440 0.944) 3.100 5.398 ( 6.178 10.355 -3.072) 12.443 5.904 ( -6.725 -11.135 2.495) 13.246 ======================= Grid point 89 (40/90) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 3.437 8.364 3.440) 9.675 0.644 ( 1.705 3.118 3.944) 5.309 0.944 ( 5.220 1.690 0.522) 5.511 0.985 ( -1.910 -0.343 1.652) 2.548 1.062 ( 4.198 -0.610 -0.077) 4.242 1.186 ( -3.835 -2.377 0.475) 4.536 1.242 ( -1.761 -2.538 0.244) 3.099 1.257 ( 3.137 6.324 -0.664) 7.091 1.463 ( -0.638 -4.293 0.035) 4.340 1.622 ( 0.367 1.968 -1.933) 2.783 1.861 ( -3.356 -4.009 0.476) 5.250 2.016 ( -0.027 -2.673 0.129) 2.676 2.702 ( 0.535 -2.768 -0.110) 2.821 2.826 ( 0.021 3.091 0.364) 3.112 2.958 ( 1.045 0.118 -0.162) 1.064 3.037 ( 0.696 2.242 -0.466) 2.393 3.336 ( 0.089 0.412 -0.792) 0.897 3.422 ( -0.674 -0.336 -0.206) 0.781 4.033 ( -1.214 0.287 -0.153) 1.257 4.534 ( 0.367 4.062 -0.451) 4.103 4.703 ( 4.151 -3.041 -4.317) 6.717 5.303 ( 2.564 1.222 2.047) 3.501 5.561 ( 3.810 8.927 -2.818) 10.107 5.686 ( -8.083 -9.051 0.977) 12.174 ======================= Grid point 90 (41/90) ======================= q-point: ( 0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -4.861 5.377 1.039) 7.323 0.789 ( 3.952 6.850 1.054) 7.979 0.871 ( -8.705 -1.998 0.482) 8.944 0.995 ( 1.833 -2.538 0.164) 3.134 1.145 ( 0.072 -0.716 1.354) 1.534 1.161 ( 2.705 -1.029 0.861) 3.019 1.231 ( 5.870 -1.697 -0.222) 6.114 1.362 ( 0.740 3.260 -0.021) 3.343 1.382 ( -1.290 -5.753 -0.401) 5.909 1.628 ( -1.608 4.051 -1.478) 4.603 1.790 ( -1.759 -2.018 -0.001) 2.677 1.995 ( 0.840 -2.861 -0.029) 2.982 2.689 ( 1.713 -3.517 -0.155) 3.915 2.849 ( -1.329 3.724 0.100) 3.955 2.970 ( 0.717 -0.659 -0.056) 0.975 3.058 ( -0.425 2.008 -0.438) 2.098 3.346 ( 0.593 0.774 -0.104) 0.980 3.408 ( -0.404 -0.166 -0.119) 0.453 4.028 ( -1.202 2.764 -0.140) 3.018 4.570 ( 0.469 2.048 0.558) 2.174 4.728 ( 5.221 -3.788 -2.756) 7.015 5.361 ( 0.628 1.110 3.403) 3.634 5.496 ( -3.765 -7.487 -1.383) 8.494 5.664 ( 0.913 6.707 -1.121) 6.861 ======================= Grid point 91 (42/90) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -7.168 5.418 -0.249) 8.989 0.678 ( -11.064 -1.966 1.286) 11.311 0.917 ( 2.707 5.721 -0.283) 6.336 0.989 ( 0.340 -2.965 0.575) 3.039 1.144 ( -0.573 -1.972 0.251) 2.069 1.180 ( 1.670 -1.002 0.346) 1.978 1.238 ( -1.889 -6.548 0.791) 6.861 1.360 ( 7.547 -2.094 -0.633) 7.858 1.373 ( -4.788 1.768 -0.401) 5.119 1.642 ( -1.433 5.046 -0.584) 5.278 1.770 ( 1.547 0.035 -1.018) 1.853 1.992 ( 1.973 -2.391 -0.103) 3.102 2.692 ( 2.555 -3.295 -0.091) 4.170 2.851 ( -2.428 3.099 -0.361) 3.953 2.970 ( 0.211 -0.861 0.202) 0.909 3.057 ( -1.444 1.530 -0.287) 2.123 3.361 ( 0.263 0.348 0.104) 0.448 3.410 ( 0.596 0.306 0.060) 0.672 4.037 ( -1.031 3.040 -0.361) 3.230 4.592 ( -0.590 0.802 1.258) 1.605 4.772 ( 6.206 -3.265 -3.259) 7.733 5.339 ( -4.111 -0.007 -0.286) 4.121 5.463 ( 5.308 -4.053 3.414) 7.501 5.709 ( -1.526 4.877 -1.424) 5.304 ======================= Grid point 92 (43/90) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( -10.163 -1.000 4.357) 11.103 0.509 ( -9.745 3.996 -0.334) 10.538 0.923 ( -6.912 -4.039 1.081) 8.078 0.981 ( 0.756 1.742 -0.619) 1.997 1.057 ( -1.925 -3.794 0.360) 4.269 1.213 ( 3.660 0.105 -0.026) 3.661 1.246 ( 1.332 -1.126 -0.014) 1.744 1.275 ( -4.290 0.987 -0.239) 4.408 1.452 ( 4.786 -0.227 -0.550) 4.822 1.647 ( -1.448 1.585 -0.363) 2.177 1.843 ( 5.704 2.226 -0.607) 6.153 2.011 ( 2.377 -1.034 -0.329) 2.613 2.705 ( 2.273 -2.288 -0.095) 3.227 2.824 ( -2.976 1.545 -0.549) 3.398 2.962 ( -0.553 -0.732 0.160) 0.931 3.038 ( -1.960 0.821 0.031) 2.125 3.362 ( -0.028 0.008 -0.399) 0.400 3.427 ( 0.798 0.112 0.216) 0.834 4.048 ( 0.298 1.403 -0.626) 1.565 4.567 ( -3.538 -0.123 0.655) 3.600 4.831 ( 6.674 -1.699 -5.563) 8.853 5.275 ( -2.383 -1.642 -0.120) 2.896 5.581 ( 6.905 -0.189 4.571) 8.284 5.686 ( -3.596 3.094 -2.749) 5.483 ======================= Grid point 95 (44/90) ======================= q-point: ( 0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( -1.551 3.073 7.444) 8.201 0.525 ( -7.308 5.490 4.980) 10.410 0.755 ( -5.666 12.743 3.567) 14.394 1.003 ( 0.238 0.115 0.178) 0.318 1.026 ( -0.549 0.718 0.712) 1.151 1.149 ( -1.883 3.243 -0.651) 3.806 1.294 ( 2.065 -2.690 -0.746) 3.472 1.341 ( 3.296 -3.340 -0.041) 4.693 1.528 ( 0.364 -1.516 -0.484) 1.633 1.572 ( -1.883 1.142 -1.954) 2.944 1.954 ( 2.764 -4.717 -0.049) 5.467 2.070 ( 0.209 -1.800 0.141) 1.818 2.725 ( 0.776 -1.012 -0.295) 1.308 2.833 ( -1.579 2.844 -0.210) 3.260 2.937 ( -0.339 0.585 -0.191) 0.702 2.975 ( -1.506 2.323 -0.458) 2.806 3.338 ( 0.209 -0.225 -1.140) 1.180 3.429 ( 0.522 -0.517 -0.212) 0.765 4.089 ( 0.953 -1.396 -0.124) 1.694 4.476 ( -0.876 3.862 -0.547) 3.998 4.779 ( -5.172 7.181 -12.181) 15.056 5.232 ( -1.109 3.666 0.891) 3.933 5.286 ( -3.142 3.211 1.295) 4.675 5.909 ( 6.013 -9.922 2.197) 11.808 ======================= Grid point 96 (45/90) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( -3.383 5.643 4.785) 8.136 0.594 ( 0.930 1.620 6.679) 6.935 0.878 ( -0.022 12.650 2.129) 12.828 0.993 ( -0.567 -0.891 0.988) 1.447 1.055 ( 0.106 3.168 0.269) 3.181 1.156 ( 0.086 3.845 -0.725) 3.913 1.280 ( 0.140 -3.232 -0.347) 3.254 1.327 ( -1.057 -3.316 0.085) 3.482 1.495 ( -1.526 -1.505 -0.590) 2.224 1.567 ( 1.351 0.622 -1.627) 2.205 1.916 ( 0.063 -7.336 0.298) 7.343 2.051 ( -0.861 -0.978 0.146) 1.311 2.741 ( 0.534 0.176 -0.447) 0.718 2.797 ( -2.136 0.655 0.158) 2.240 2.955 ( -0.310 1.935 -0.103) 1.963 2.987 ( 1.153 1.750 -0.461) 2.146 3.334 ( 0.177 0.003 -1.051) 1.066 3.429 ( 0.308 -0.687 -0.408) 0.856 4.060 ( -1.007 -2.596 -0.173) 2.790 4.505 ( 0.357 4.218 -0.753) 4.299 4.715 ( -3.411 5.301 -7.028) 9.441 5.270 ( -1.142 3.732 1.009) 4.031 5.364 ( 5.949 7.433 -1.129) 9.587 5.859 ( -0.440 -11.752 1.732) 11.887 ======================= Grid point 97 (46/90) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 7.681 4.527 4.242) 9.873 0.670 ( 2.227 3.162 3.550) 5.250 0.953 ( -0.133 1.140 0.539) 1.268 0.993 ( -0.259 1.844 1.014) 2.120 1.061 ( -3.305 3.698 -0.218) 4.964 1.232 ( -1.976 -3.643 0.499) 4.175 1.250 ( 2.938 6.045 0.235) 6.726 1.261 ( -2.203 -0.435 -0.332) 2.270 1.448 ( -1.861 -3.056 0.337) 3.594 1.597 ( 2.473 0.684 -1.798) 3.133 1.841 ( -0.667 -6.464 0.428) 6.512 2.025 ( -1.735 -0.713 0.932) 2.094 2.703 ( -2.706 -0.953 -0.173) 2.874 2.830 ( 2.673 1.572 0.428) 3.131 2.957 ( -0.686 0.993 -0.399) 1.272 3.030 ( 1.957 1.440 -0.412) 2.464 3.334 ( 0.224 0.519 -0.734) 0.927 3.420 ( -0.088 -0.998 -0.557) 1.146 4.037 ( 0.639 -0.702 0.179) 0.966 4.556 ( 1.705 3.190 -1.115) 3.785 4.666 ( -3.306 2.336 -2.564) 4.792 5.297 ( 0.421 1.649 1.653) 2.372 5.533 ( 6.020 6.838 -3.377) 9.716 5.712 ( -4.607 -9.804 1.346) 10.916 ======================= Grid point 98 (47/90) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 2.410 3.260 0.569) 4.094 0.804 ( 4.448 4.056 2.241) 6.423 0.943 ( -0.839 -0.738 0.338) 1.168 1.020 ( -5.484 3.047 0.684) 6.311 1.037 ( 5.396 -0.221 -0.160) 5.403 1.168 ( -2.384 -0.974 1.119) 2.808 1.201 ( -2.027 -1.278 -0.106) 2.399 1.357 ( -3.509 -6.680 0.049) 7.545 1.378 ( 2.867 4.963 0.121) 5.733 1.640 ( 2.234 2.242 -1.645) 3.567 1.789 ( -0.445 -3.333 0.906) 3.482 1.989 ( -2.065 -0.955 0.834) 2.423 2.655 ( -1.066 -1.793 -0.097) 2.088 2.887 ( 1.127 2.334 0.449) 2.630 2.952 ( 0.117 -0.287 -0.525) 0.610 3.068 ( 1.115 1.401 -0.330) 1.820 3.345 ( 0.524 1.107 -0.189) 1.239 3.404 ( -0.067 -1.105 -0.536) 1.229 4.066 ( 0.944 2.500 0.388) 2.700 4.599 ( 1.482 1.627 -1.505) 2.666 4.629 ( -1.278 -0.304 0.437) 1.384 5.333 ( 1.994 -0.815 1.890) 2.865 5.512 ( -4.800 -5.770 -2.870) 8.036 5.686 ( 2.710 4.452 0.202) 5.216 ======================= Grid point 99 (48/90) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -4.528 3.627 0.807) 5.857 0.820 ( -3.546 -1.493 0.141) 3.850 0.940 ( 0.131 1.177 -0.509) 1.289 0.987 ( -2.979 6.367 1.185) 7.129 1.135 ( 0.174 -3.869 0.456) 3.900 1.152 ( 0.406 -0.541 0.380) 0.776 1.195 ( 7.475 -1.243 -0.956) 7.638 1.218 ( -2.757 -5.986 0.504) 6.610 1.434 ( -0.570 1.959 -0.138) 2.045 1.694 ( 1.394 4.305 -1.601) 4.800 1.755 ( -1.514 -2.055 0.963) 2.728 1.959 ( -0.318 -0.935 0.264) 1.023 2.637 ( 0.891 -1.441 -0.070) 1.695 2.907 ( -1.479 1.818 -0.079) 2.345 2.954 ( 0.941 -0.706 -0.025) 1.176 3.085 ( -0.359 1.048 -0.181) 1.123 3.364 ( 0.150 0.870 0.067) 0.885 3.396 ( 0.767 -0.743 -0.296) 1.108 4.096 ( -1.449 3.163 -0.074) 3.480 4.620 ( -0.722 1.339 1.359) 2.040 4.635 ( 4.049 -1.895 -1.879) 4.849 5.345 ( 0.010 -4.978 -0.173) 4.981 5.413 ( 0.070 0.300 0.568) 0.647 5.751 ( 0.457 2.907 -0.328) 2.961 ======================= Grid point 100 (49/90) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( -8.204 -0.856 2.970) 8.767 0.724 ( -9.514 2.082 1.250) 9.819 0.950 ( 0.868 -0.629 0.375) 1.135 1.019 ( -3.980 -4.441 -0.533) 5.987 1.035 ( 0.715 4.005 -0.581) 4.110 1.155 ( 1.544 -0.845 -0.943) 1.997 1.192 ( 1.899 -0.645 0.561) 2.082 1.346 ( 7.912 0.590 0.115) 7.935 1.390 ( -5.642 0.360 -0.344) 5.664 1.691 ( -2.879 0.035 -0.229) 2.888 1.774 ( 3.760 1.194 -0.247) 3.953 1.971 ( 1.824 0.546 -0.189) 1.913 2.656 ( 2.135 0.010 -0.040) 2.135 2.878 ( -2.662 -0.026 -0.266) 2.676 2.962 ( 0.188 -0.066 0.116) 0.231 3.074 ( -1.539 0.183 0.056) 1.551 3.362 ( -0.307 -0.097 -0.514) 0.607 3.411 ( 1.153 -0.291 0.194) 1.204 4.074 ( -2.386 0.365 -0.710) 2.516 4.609 ( -1.244 -2.113 0.517) 2.506 4.702 ( 4.791 3.149 -3.288) 6.609 5.292 ( -1.356 -1.744 0.410) 2.246 5.486 ( 6.098 -0.206 2.601) 6.632 5.746 ( -2.627 0.580 -1.679) 3.171 ======================= Grid point 103 (50/90) ======================= q-point: ( 0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -2.811 2.460 4.549) 5.886 0.672 ( 0.671 7.689 3.016) 8.287 0.948 ( -3.383 1.268 1.093) 3.775 1.001 ( -1.409 0.476 0.917) 1.747 1.064 ( -3.679 0.449 -0.008) 3.706 1.209 ( 2.456 -1.790 -0.077) 3.040 1.220 ( 1.971 1.524 0.274) 2.507 1.290 ( -1.554 3.142 -0.494) 3.540 1.486 ( 1.077 -4.658 -0.165) 4.784 1.598 ( -0.477 1.820 -1.413) 2.353 1.868 ( 3.034 -2.556 -0.183) 3.971 2.045 ( 0.269 -2.287 0.507) 2.358 2.701 ( -0.237 -2.365 -0.382) 2.407 2.861 ( 1.339 3.237 -0.397) 3.525 2.950 ( -1.317 -0.606 -0.287) 1.478 3.023 ( -1.277 2.385 -0.204) 2.713 3.331 ( -0.235 0.270 -0.754) 0.835 3.411 ( 0.618 -0.851 -0.213) 1.073 4.064 ( 1.830 1.311 -0.267) 2.267 4.519 ( -0.895 2.562 -0.280) 2.728 4.806 ( -1.809 0.619 -7.546) 7.785 5.298 ( -1.333 1.136 2.597) 3.133 5.381 ( -4.791 -0.392 1.504) 5.037 5.747 ( 5.159 -2.926 -0.498) 5.952 ======================= Grid point 104 (51/90) ======================= q-point: ( 0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( -2.058 3.601 3.846) 5.656 0.658 ( -8.112 1.472 3.644) 9.014 0.945 ( -0.263 1.448 -0.493) 1.552 1.018 ( 1.425 2.982 1.694) 3.713 1.071 ( 1.752 3.555 0.492) 3.994 1.220 ( 0.555 -1.429 0.385) 1.581 1.261 ( -1.794 4.989 -0.925) 5.382 1.282 ( 1.200 -1.511 -0.945) 2.149 1.467 ( 1.928 -3.862 -0.358) 4.332 1.579 ( -2.390 0.962 -0.770) 2.689 1.856 ( -0.027 -5.290 0.610) 5.325 2.036 ( 0.939 -1.559 -0.229) 1.834 2.702 ( 2.427 -0.934 -0.376) 2.627 2.858 ( -3.451 0.576 -0.716) 3.571 2.952 ( 1.481 0.979 -0.056) 1.776 3.018 ( -1.815 2.052 -0.087) 2.741 3.329 ( -0.048 0.558 -0.638) 0.850 3.410 ( 0.554 -0.998 -0.269) 1.173 4.062 ( -1.779 -0.985 -0.600) 2.120 4.536 ( -0.198 2.815 -0.591) 2.883 4.752 ( -0.564 2.084 -5.937) 6.318 5.331 ( 0.412 3.399 1.898) 3.915 5.360 ( -0.005 2.385 1.874) 3.033 5.756 ( 1.414 -6.081 -0.271) 6.249 ======================= Grid point 105 (52/90) ======================= q-point: ( 0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( -1.459 0.488 2.795) 3.190 0.688 ( 1.166 3.889 2.299) 4.666 0.918 ( -0.128 -4.949 0.549) 4.981 1.039 ( -0.996 1.436 0.174) 1.756 1.200 ( -0.964 4.234 0.814) 4.418 1.214 ( 1.889 2.441 -0.595) 3.144 1.241 ( -1.261 3.497 -0.687) 3.780 1.297 ( 0.116 1.128 -0.797) 1.386 1.461 ( -0.706 -1.972 0.579) 2.173 1.547 ( 0.645 -1.320 -0.703) 1.628 1.795 ( -0.757 -5.297 0.954) 5.435 2.037 ( 0.247 -0.691 0.193) 0.759 2.740 ( 0.392 0.313 -0.411) 0.648 2.799 ( -0.756 -0.218 -0.031) 0.787 2.982 ( -0.200 0.961 -0.290) 1.024 3.010 ( 0.371 0.940 0.021) 1.011 3.333 ( 0.131 0.918 -0.372) 0.999 3.404 ( 0.150 -1.173 -0.278) 1.215 4.019 ( -0.424 -1.325 -0.181) 1.403 4.561 ( 0.383 2.622 -0.779) 2.762 4.738 ( -1.771 3.209 -2.512) 4.443 5.335 ( -1.551 -0.164 3.013) 3.393 5.474 ( 5.442 5.374 -1.369) 7.769 5.682 ( -1.976 -6.500 -0.367) 6.804 ======================= Grid point 106 (53/90) ======================= q-point: ( 0.62 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 7.309 -0.833 0.706) 7.390 0.773 ( 2.551 3.003 0.622) 3.989 0.881 ( 2.894 -5.028 0.778) 5.853 1.027 ( -1.625 0.870 -0.885) 2.044 1.178 ( -0.624 -1.805 0.126) 1.914 1.189 ( -5.656 6.179 -0.241) 8.380 1.264 ( -3.316 1.696 -0.469) 3.755 1.355 ( 0.484 0.340 0.175) 0.617 1.384 ( -2.401 -1.603 0.885) 3.020 1.588 ( 4.466 0.191 -0.682) 4.522 1.761 ( 0.599 -2.436 1.004) 2.702 2.026 ( -1.599 -0.348 0.860) 1.849 2.687 ( -3.753 -0.273 -0.104) 3.764 2.854 ( 4.098 0.650 0.236) 4.156 2.964 ( -1.455 0.302 -0.447) 1.552 3.047 ( 2.162 0.599 0.022) 2.243 3.347 ( 0.474 1.155 -0.031) 1.248 3.391 ( -0.218 -1.068 -0.268) 1.122 4.041 ( 3.251 0.461 0.450) 3.315 4.579 ( -0.038 0.896 -0.376) 0.972 4.716 ( -3.739 3.577 -0.146) 5.177 5.327 ( -0.451 -1.303 2.009) 2.436 5.505 ( -2.977 -3.459 -2.906) 5.411 5.662 ( 3.993 2.021 0.384) 4.492 ======================= Grid point 107 (54/90) ======================= q-point: (-0.25 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 5.248 -3.550 -0.683) 6.372 0.791 ( 2.206 -0.891 -0.541) 2.440 0.975 ( 0.965 1.094 1.967) 2.449 0.997 ( 4.930 -0.713 -1.890) 5.328 1.150 ( -2.491 1.801 -0.590) 3.130 1.161 ( -2.217 -0.946 -0.014) 2.411 1.194 ( -7.786 1.675 0.756) 8.000 1.233 ( -3.439 -1.617 -0.253) 3.808 1.435 ( 1.850 0.473 0.252) 1.926 1.666 ( 3.827 1.331 -0.305) 4.063 1.766 ( 0.147 -0.292 0.636) 0.715 1.986 ( -2.833 -0.108 0.253) 2.846 2.638 ( -1.750 0.191 0.008) 1.760 2.920 ( 2.622 0.430 0.199) 2.664 2.941 ( -1.301 -0.069 -0.212) 1.320 3.082 ( 1.348 0.122 0.035) 1.354 3.370 ( 1.064 0.207 0.256) 1.113 3.376 ( -0.493 -0.016 -0.149) 0.516 4.111 ( 2.494 0.889 0.349) 2.671 4.578 ( 0.224 -0.659 0.282) 0.751 4.690 ( -3.343 4.103 0.257) 5.299 5.314 ( -0.201 -1.973 0.583) 2.067 5.409 ( -1.524 -2.416 -1.307) 3.141 5.746 ( 2.582 1.495 0.291) 2.998 ======================= Grid point 108 (55/90) ======================= q-point: (-0.12 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -1.250 -5.412 0.656) 5.593 0.826 ( 0.432 -1.410 0.221) 1.492 0.937 ( -3.499 -3.470 0.166) 4.931 0.985 ( -2.095 -2.431 -1.486) 3.537 1.130 ( -1.694 1.864 -0.265) 2.532 1.157 ( -1.994 1.901 -0.149) 2.759 1.181 ( 5.302 1.369 0.234) 5.481 1.229 ( 2.005 5.341 0.166) 5.708 1.441 ( -0.876 -1.068 -0.220) 1.399 1.712 ( 0.181 -3.321 1.277) 3.562 1.759 ( -0.618 3.166 -1.433) 3.530 1.961 ( 0.026 1.287 -0.438) 1.360 2.638 ( 0.770 1.628 0.019) 1.801 2.907 ( -1.783 -1.445 -0.064) 2.296 2.956 ( 0.916 0.598 0.133) 1.102 3.089 ( -0.300 -0.766 0.091) 0.828 3.362 ( -0.263 -0.638 -0.249) 0.733 3.394 ( 0.704 0.378 0.487) 0.936 4.107 ( -2.228 -1.958 -0.415) 2.995 4.580 ( 0.664 -1.648 0.569) 1.866 4.710 ( 0.069 6.801 -1.430) 6.950 5.301 ( -0.663 -0.498 1.858) 2.034 5.406 ( 3.681 -1.068 -0.339) 3.847 5.767 ( -0.807 -0.795 -0.241) 1.158 ======================= Grid point 112 (56/90) ======================= q-point: ( 0.25 0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 4.217 3.719 0.718) 5.668 0.763 ( -2.645 5.708 1.729) 6.524 0.873 ( 8.135 -1.305 0.058) 8.239 1.034 ( -0.721 -0.437 -0.503) 0.982 1.162 ( 1.500 -0.717 1.085) 1.985 1.176 ( -4.284 -1.602 0.421) 4.593 1.207 ( -4.141 -0.207 1.221) 4.322 1.377 ( -0.640 0.507 -0.460) 0.937 1.404 ( 0.370 -4.252 -0.181) 4.272 1.602 ( 1.995 3.699 -1.307) 4.401 1.804 ( 2.267 -0.744 -0.736) 2.497 2.030 ( -0.701 -2.290 0.692) 2.493 2.687 ( -1.664 -3.295 -0.171) 3.695 2.861 ( 2.099 3.513 -0.077) 4.093 2.961 ( -0.975 -0.865 -0.302) 1.338 3.052 ( 0.171 1.959 -0.293) 1.988 3.346 ( -0.907 1.050 -0.031) 1.388 3.393 ( 0.251 -0.767 -0.221) 0.836 4.052 ( 2.095 3.345 -0.055) 3.948 4.557 ( -1.433 1.107 0.580) 1.902 4.796 ( -2.645 -2.191 -4.140) 5.379 5.294 ( 2.456 -2.158 3.237) 4.601 5.453 ( -4.857 -3.012 0.635) 5.750 5.694 ( 1.945 4.284 -1.636) 4.981 ======================= Grid point 113 (57/90) ======================= q-point: ( 0.38 0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -1.324 3.400 2.156) 4.238 0.819 ( -2.490 2.555 1.590) 3.906 0.974 ( -5.051 -2.206 -0.943) 5.592 1.000 ( 4.680 3.719 0.865) 6.040 1.077 ( 0.110 1.612 -0.875) 1.837 1.181 ( 1.041 -1.495 0.764) 1.976 1.203 ( 1.921 -1.543 -0.458) 2.506 1.353 ( 3.271 -6.602 -0.246) 7.372 1.392 ( -2.526 3.297 -0.333) 4.167 1.627 ( -1.593 2.349 -0.846) 2.961 1.818 ( 0.665 -2.458 -0.132) 2.550 2.001 ( 0.462 -2.434 0.129) 2.481 2.655 ( 1.044 -1.767 -0.212) 2.064 2.904 ( -1.148 1.627 -0.463) 2.044 2.940 ( 0.376 0.013 0.020) 0.376 3.063 ( -1.150 1.703 -0.115) 2.058 3.343 ( -0.797 1.376 -0.106) 1.593 3.391 ( 0.556 -0.867 -0.030) 1.030 4.090 ( -1.368 1.612 -0.671) 2.218 4.557 ( -0.263 1.328 0.418) 1.417 4.719 ( 0.155 -1.666 -4.011) 4.346 5.335 ( 2.175 -1.585 3.029) 4.052 5.396 ( -1.204 0.656 1.263) 1.864 5.725 ( -0.612 1.470 -1.293) 2.051 ======================= Grid point 114 (58/90) ======================= q-point: ( 0.50 0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( -7.455 -2.102 0.541) 7.765 0.757 ( -3.001 4.997 2.215) 6.236 0.886 ( -2.035 -5.159 -0.525) 5.570 1.045 ( 0.937 -0.542 -0.827) 1.362 1.175 ( 0.919 -0.911 0.026) 1.294 1.191 ( 3.941 3.714 -0.361) 5.427 1.252 ( 4.722 2.688 -1.792) 5.721 1.359 ( -0.946 0.764 0.076) 1.219 1.377 ( 2.736 -3.318 -0.082) 4.302 1.590 ( -4.320 0.797 0.149) 4.396 1.778 ( -1.301 -3.379 0.802) 3.708 2.007 ( 1.966 -0.759 -0.637) 2.201 2.686 ( 3.736 -0.252 -0.113) 3.746 2.856 ( -4.061 0.037 -0.309) 4.072 2.968 ( 1.551 0.604 0.103) 1.668 3.045 ( -2.223 0.730 0.068) 2.341 3.345 ( -0.404 1.169 -0.053) 1.238 3.393 ( 0.256 -0.502 0.375) 0.677 4.039 ( -3.370 -0.483 -0.613) 3.459 4.575 ( 0.283 1.678 0.194) 1.712 4.730 ( 3.007 0.800 -2.433) 3.950 5.352 ( -0.006 -3.586 3.647) 5.115 5.446 ( 3.562 4.630 -0.207) 5.845 5.686 ( -3.517 -0.668 -1.032) 3.726 ======================= Grid point 115 (59/90) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( -0.123 -2.884 -0.532) 2.935 0.766 ( -1.138 -5.448 -0.394) 5.580 0.825 ( 0.742 2.828 0.266) 2.936 1.042 ( -0.196 -0.443 -1.087) 1.190 1.169 ( 0.104 -0.315 -0.329) 0.468 1.253 ( 1.895 0.414 -1.761) 2.620 1.314 ( -3.757 -0.181 -0.135) 3.764 1.345 ( 2.539 0.967 0.190) 2.723 1.427 ( 1.987 -1.328 0.162) 2.396 1.524 ( -1.546 1.041 0.396) 1.905 1.747 ( -0.220 -0.927 0.976) 1.364 2.031 ( 1.148 -0.056 0.206) 1.168 2.747 ( -0.138 0.519 0.134) 0.553 2.795 ( 0.443 -0.073 -0.053) 0.453 2.988 ( -0.598 0.121 -0.373) 0.715 3.023 ( 0.280 0.068 0.374) 0.472 3.351 ( 0.063 0.503 0.221) 0.553 3.393 ( -0.390 0.370 0.354) 0.644 4.007 ( 0.545 0.217 0.000) 0.587 4.592 ( -0.123 0.909 0.069) 0.919 4.775 ( 0.918 2.258 -0.096) 2.439 5.326 ( -0.775 -2.837 1.443) 3.276 5.544 ( -1.659 2.242 0.730) 2.883 5.611 ( 1.006 -0.243 -1.345) 1.697 ======================= Grid point 116 (60/90) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 7.572 -2.807 -1.814) 8.277 0.690 ( 2.816 -7.972 -1.171) 8.535 0.907 ( 3.556 4.566 -0.247) 5.793 1.013 ( -1.448 -1.501 -0.622) 2.177 1.168 ( -0.773 0.333 -0.757) 1.132 1.195 ( -5.161 -5.009 0.288) 7.198 1.259 ( -1.304 -0.358 -1.748) 2.210 1.371 ( -3.314 3.150 0.447) 4.594 1.386 ( 0.374 -1.377 0.257) 1.450 1.598 ( 4.870 1.165 0.402) 5.024 1.763 ( 0.812 1.629 0.516) 1.892 2.032 ( -1.704 0.183 0.372) 1.754 2.692 ( -3.792 0.648 0.048) 3.847 2.865 ( 4.263 0.227 -0.043) 4.269 2.962 ( -1.460 -0.133 -0.094) 1.469 3.049 ( 2.090 -0.659 0.134) 2.195 3.357 ( 0.250 -0.415 0.558) 0.739 3.395 ( -0.528 1.341 0.165) 1.450 4.056 ( 3.826 0.601 0.154) 3.875 4.587 ( -0.649 -0.451 0.404) 0.888 4.795 ( -2.707 4.275 1.056) 5.169 5.298 ( 0.015 -1.122 -1.305) 1.721 5.444 ( -5.737 -2.353 1.720) 6.435 5.701 ( 4.513 1.641 0.020) 4.802 ======================= Grid point 117 (61/90) ======================= q-point: (-0.12 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 4.450 -7.225 -1.424) 8.604 0.733 ( 5.089 -5.735 -1.859) 7.889 0.955 ( -0.935 -0.792 -1.292) 1.780 1.016 ( -0.492 -0.903 1.389) 1.728 1.057 ( 2.743 -2.187 -1.132) 3.686 1.171 ( -1.471 1.916 0.316) 2.436 1.211 ( -3.255 0.766 -0.773) 3.432 1.353 ( -3.926 7.326 -0.354) 8.319 1.395 ( 2.740 -4.485 -0.075) 5.256 1.667 ( 2.470 -1.661 1.011) 3.143 1.795 ( -0.463 3.339 -0.776) 3.459 1.992 ( -2.496 1.052 -0.532) 2.761 2.661 ( -1.166 2.006 -0.072) 2.321 2.904 ( 0.514 -1.604 -0.608) 1.791 2.949 ( 0.296 0.388 0.396) 0.629 3.069 ( 1.272 -1.547 0.143) 2.008 3.357 ( 0.024 -0.526 0.571) 0.777 3.402 ( -0.274 1.066 0.347) 1.154 4.097 ( 0.582 -1.862 -0.348) 1.981 4.576 ( -0.367 -1.088 1.142) 1.620 4.795 ( -2.887 7.212 -0.971) 7.829 5.312 ( 3.144 1.701 -1.201) 3.772 5.363 ( -3.035 -2.789 3.274) 5.264 5.758 ( 1.063 -0.524 0.450) 1.267 ======================= Grid point 120 (62/90) ======================= q-point: ( 0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 7.082 3.759 0.102) 8.018 0.681 ( 10.324 -0.960 -0.420) 10.377 0.891 ( -3.260 4.731 1.178) 5.864 1.017 ( 1.260 -1.629 -0.641) 2.157 1.154 ( 0.295 -1.409 0.746) 1.622 1.197 ( -0.223 -4.145 0.670) 4.204 1.222 ( 0.603 -2.261 1.696) 2.890 1.378 ( -6.327 -2.547 -0.275) 6.826 1.387 ( 4.091 0.473 0.098) 4.120 1.611 ( 0.820 4.894 -1.080) 5.079 1.778 ( -0.518 0.483 -0.928) 1.168 2.031 ( -1.317 -1.949 0.483) 2.401 2.691 ( -2.477 -3.121 0.051) 3.985 2.860 ( 2.278 3.354 0.497) 4.085 2.963 ( -0.469 -0.915 -0.202) 1.048 3.052 ( 1.493 1.376 -0.289) 2.051 3.364 ( 0.057 0.290 -0.107) 0.314 3.396 ( -1.303 0.251 -0.081) 1.330 4.055 ( 1.624 3.357 0.315) 3.742 4.585 ( -0.090 0.276 0.567) 0.637 4.818 ( -5.151 -2.277 -1.420) 5.808 5.262 ( 1.096 -0.437 2.104) 2.413 5.483 ( -3.419 -4.575 -1.802) 5.989 5.707 ( 1.684 4.988 -0.671) 5.307 ======================= Grid point 121 (63/90) ======================= q-point: ( 0.38 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 4.815 4.055 1.098) 6.390 0.795 ( 3.462 -0.060 -0.818) 3.558 0.959 ( 3.091 2.125 1.571) 4.067 1.010 ( 0.798 3.418 -1.169) 3.699 1.142 ( -1.754 -2.030 0.185) 2.689 1.160 ( -0.558 -1.384 0.178) 1.503 1.206 ( -3.262 -7.874 -0.663) 8.549 1.216 ( -1.441 -1.403 1.496) 2.506 1.439 ( 0.423 1.366 -0.259) 1.453 1.667 ( 0.071 4.009 -0.522) 4.044 1.779 ( 1.129 -1.202 -0.580) 1.748 1.983 ( -1.195 -2.809 0.542) 3.100 2.638 ( -1.020 -1.417 0.013) 1.746 2.919 ( 1.408 1.987 0.301) 2.454 2.942 ( -1.007 -0.644 -0.342) 1.243 3.083 ( 0.439 1.202 -0.081) 1.282 3.372 ( 0.402 0.699 0.017) 0.806 3.377 ( -1.005 0.060 -0.199) 1.026 4.115 ( 0.879 2.110 -0.075) 2.287 4.580 ( -0.670 0.729 0.190) 1.008 4.702 ( -3.710 -2.835 -1.128) 4.804 5.299 ( 1.609 -0.287 1.780) 2.416 5.410 ( -0.262 -1.398 -0.853) 1.658 5.753 ( -0.142 2.543 -0.519) 2.600 ======================= Grid point 122 (64/90) ======================= q-point: (-0.50 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -5.300 0.158 -0.133) 5.304 0.822 ( 0.299 -2.488 0.182) 2.512 0.928 ( -4.678 -0.361 0.287) 4.701 1.013 ( -2.492 -0.619 -1.302) 2.879 1.147 ( 3.025 -4.119 -0.757) 5.166 1.160 ( 1.465 -0.632 -0.417) 1.649 1.182 ( 5.957 4.074 0.294) 7.223 1.223 ( 3.472 -1.209 -0.095) 3.678 1.432 ( -2.151 0.108 0.124) 2.157 1.673 ( -3.203 2.714 0.635) 4.246 1.766 ( 0.042 -2.522 -0.217) 2.532 1.965 ( 1.220 -0.758 -0.478) 1.513 2.636 ( 1.649 0.066 -0.027) 1.651 2.908 ( -2.302 -0.673 -0.199) 2.406 2.953 ( 1.059 0.734 0.166) 1.299 3.083 ( -1.340 0.307 0.112) 1.379 3.363 ( -0.680 0.086 0.079) 0.690 3.390 ( 0.578 0.859 0.374) 1.101 4.097 ( -3.342 -0.466 -0.239) 3.383 4.597 ( -0.258 2.206 1.613) 2.745 4.655 ( 2.432 -1.396 -1.854) 3.361 5.322 ( 1.337 -2.129 1.770) 3.074 5.433 ( 2.336 2.794 -1.120) 3.810 5.745 ( -2.618 0.649 0.328) 2.717 ======================= Grid point 123 (65/90) ======================= q-point: (-0.38 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -8.935 -3.585 -0.894) 9.669 0.717 ( -3.327 -8.779 -2.540) 9.726 0.897 ( -2.553 5.194 1.589) 6.002 1.011 ( 1.525 -1.272 -1.559) 2.525 1.152 ( 2.077 -1.841 -0.652) 2.851 1.191 ( 3.223 -0.811 -0.738) 3.404 1.248 ( 4.932 -4.035 -0.460) 6.389 1.356 ( 5.190 5.578 -0.181) 7.621 1.366 ( -4.046 -3.358 0.413) 5.274 1.626 ( -4.927 1.788 1.099) 5.356 1.756 ( -0.071 0.979 0.541) 1.121 1.996 ( 2.662 0.308 -0.471) 2.721 2.690 ( 4.113 0.591 0.078) 4.156 2.848 ( -3.773 -0.803 -0.010) 3.858 2.974 ( 1.086 -0.152 -0.082) 1.100 3.051 ( -2.299 -0.258 0.279) 2.330 3.357 ( -0.246 0.015 0.451) 0.514 3.408 ( 0.056 1.130 0.326) 1.177 4.033 ( -2.897 0.163 0.107) 2.904 4.603 ( -0.889 0.265 0.191) 0.948 4.731 ( 5.615 1.032 1.126) 5.819 5.318 ( -0.149 -2.733 1.487) 3.114 5.521 ( 4.757 4.899 -2.574) 7.297 5.679 ( -5.851 -0.834 1.638) 6.133 ======================= Grid point 124 (66/90) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 0.630 -4.146 -1.110) 4.338 0.568 ( -0.731 -9.709 -3.453) 10.331 0.930 ( -0.139 4.631 0.318) 4.644 0.995 ( 0.125 -3.773 -0.721) 3.844 1.155 ( 0.814 -4.606 -1.168) 4.821 1.225 ( -0.218 -1.662 -0.149) 1.683 1.249 ( -1.352 -0.744 -0.699) 1.694 1.284 ( 2.410 -3.260 -0.333) 4.067 1.459 ( 1.372 2.879 0.237) 3.198 1.590 ( -1.689 2.620 1.104) 3.307 1.788 ( 0.038 4.360 0.728) 4.421 2.039 ( 1.479 0.504 0.265) 1.585 2.757 ( -1.163 0.032 0.368) 1.221 2.791 ( 2.146 -0.199 -0.424) 2.197 2.978 ( -0.314 -0.661 -0.396) 0.832 3.020 ( -0.327 -0.801 0.448) 0.974 3.358 ( -0.096 -0.050 0.643) 0.653 3.417 ( -0.395 1.272 0.015) 1.332 4.025 ( 0.863 1.491 0.100) 1.725 4.581 ( -0.317 -2.197 -0.335) 2.245 4.843 ( 2.949 3.447 3.209) 5.557 5.291 ( -0.862 -1.056 -0.873) 1.618 5.557 ( -7.605 -2.586 3.399) 8.722 5.640 ( 4.782 4.447 -1.954) 6.816 ======================= Grid point 125 (67/90) ======================= q-point: (-0.12 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 2.889 -8.048 -2.883) 9.024 0.534 ( 9.212 -6.179 -1.786) 11.236 0.925 ( -0.223 -7.845 -0.971) 7.908 0.984 ( 2.030 2.331 -0.199) 3.097 1.054 ( -2.957 -4.660 -0.172) 5.521 1.210 ( -0.351 0.997 0.266) 1.090 1.263 ( -0.897 2.490 -1.688) 3.139 1.287 ( 2.032 -3.744 0.150) 4.263 1.469 ( -2.816 4.054 -0.283) 4.944 1.625 ( 2.024 0.103 1.346) 2.432 1.840 ( -0.332 5.740 0.026) 5.750 2.041 ( -1.946 0.702 -0.202) 2.078 2.707 ( -2.587 0.948 -0.151) 2.760 2.852 ( 3.256 -1.138 -1.170) 3.643 2.956 ( -0.745 -0.580 0.169) 0.960 3.028 ( 1.651 -1.614 0.478) 2.358 3.360 ( -0.106 -0.034 0.619) 0.629 3.421 ( -0.443 1.006 0.087) 1.103 4.066 ( 1.588 0.692 -0.412) 1.780 4.559 ( 0.842 -2.854 0.261) 2.987 4.912 ( -2.213 6.485 0.586) 6.877 5.265 ( 0.489 -0.724 -2.204) 2.371 5.454 ( -5.066 -1.360 7.513) 9.163 5.729 ( 2.731 1.845 -1.528) 3.632 ======================= Grid point 153 (68/90) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 0.000 -0.000 6.346) 6.346 0.287 ( 0.000 -0.000 6.346) 6.346 0.521 ( 0.000 -0.000 11.981) 11.981 1.006 ( 0.000 -0.000 0.462) 0.462 1.006 ( 0.000 -0.000 0.462) 0.462 1.102 ( -0.000 0.000 -1.416) 1.416 1.363 ( -0.000 0.000 -0.563) 0.563 1.453 ( -0.000 0.000 -0.205) 0.205 1.517 ( -0.000 0.000 -1.442) 1.442 1.517 ( -0.000 0.000 -1.442) 1.442 2.087 ( -0.000 0.000 -0.355) 0.355 2.087 ( -0.000 0.000 -0.355) 0.355 2.746 ( 0.000 -0.000 0.071) 0.071 2.746 ( 0.000 -0.000 0.071) 0.071 2.908 ( -0.000 0.000 0.017) 0.017 2.908 ( 0.000 -0.000 0.017) 0.017 3.346 ( -0.000 0.000 -1.084) 1.084 3.438 ( 0.000 -0.000 0.051) 0.051 4.151 ( -0.000 0.000 -0.051) 0.051 4.375 ( -0.000 0.000 -0.078) 0.078 4.375 ( -0.000 0.000 -0.078) 0.078 5.180 ( 0.000 -0.000 0.479) 0.479 5.180 ( 0.000 -0.000 0.479) 0.479 6.198 ( -0.000 0.000 -0.025) 0.025 ======================= Grid point 154 (69/90) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 9.509 -3.070 5.117) 11.227 0.517 ( 7.729 10.793 4.691) 14.079 0.614 ( 4.721 1.747 8.289) 9.698 1.002 ( -0.031 -0.396 0.669) 0.778 1.021 ( 0.612 0.718 0.153) 0.956 1.108 ( 1.307 0.684 -0.989) 1.776 1.332 ( -2.298 -1.061 -0.818) 2.660 1.394 ( -3.982 -3.150 -0.203) 5.081 1.515 ( 1.197 -0.745 -0.692) 1.571 1.549 ( 1.609 2.274 -2.096) 3.486 2.029 ( -4.541 -1.488 0.023) 4.778 2.084 ( 0.023 -1.413 -0.359) 1.458 2.741 ( -0.530 0.027 -0.037) 0.532 2.770 ( 2.390 -0.464 -0.022) 2.435 2.922 ( 1.378 0.282 -0.087) 1.409 2.943 ( 1.803 2.405 -0.537) 3.053 3.336 ( -0.264 -0.079 -1.105) 1.138 3.436 ( -0.305 -0.045 -0.070) 0.316 4.115 ( -2.336 -2.004 -0.057) 3.078 4.410 ( 2.999 1.048 -0.209) 3.184 4.543 ( 11.359 5.976 -6.486) 14.381 5.204 ( 2.328 1.736 0.883) 3.036 5.237 ( 3.623 3.785 0.216) 5.244 6.086 ( -9.156 -5.160 1.175) 10.575 ======================= Grid point 155 (70/90) ======================= q-point: ( 0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 6.481 0.500 3.531) 7.398 0.638 ( 0.203 1.105 4.845) 4.973 0.879 ( 11.865 6.427 2.181) 13.668 1.003 ( -0.597 -0.579 1.547) 1.756 1.049 ( 2.201 1.584 -0.168) 2.717 1.152 ( 3.177 1.734 -0.545) 3.660 1.252 ( -4.347 -2.418 -0.561) 5.006 1.298 ( -3.079 -2.817 0.271) 4.182 1.517 ( 0.400 -1.377 -0.353) 1.477 1.574 ( 0.453 1.563 -2.011) 2.587 1.925 ( -5.232 -2.415 0.222) 5.767 2.064 ( -0.298 -1.713 -0.158) 1.746 2.734 ( -0.369 0.457 -0.248) 0.638 2.797 ( 1.600 -1.228 -0.113) 2.020 2.952 ( 1.375 0.721 -0.065) 1.554 2.989 ( 1.518 1.926 -0.503) 2.504 3.326 ( -0.097 0.136 -0.851) 0.867 3.425 ( -0.795 -0.099 -0.154) 0.816 4.055 ( -1.922 -2.246 -0.091) 2.958 4.472 ( 2.786 1.711 -0.067) 3.271 4.690 ( 6.903 1.227 -6.428) 9.512 5.286 ( 3.696 1.858 2.061) 4.621 5.370 ( 4.929 7.597 -1.235) 9.140 5.855 ( -11.067 -6.803 1.156) 13.043 ======================= Grid point 156 (71/90) ======================= q-point: ( 0.62 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -1.071 -1.470 1.001) 2.076 0.695 ( 4.162 3.207 2.108) 5.662 0.937 ( -6.424 -3.553 0.611) 7.367 1.015 ( 2.054 0.232 -0.166) 2.074 1.178 ( 0.146 -0.451 1.825) 1.885 1.190 ( 4.884 0.191 1.326) 5.064 1.217 ( 0.571 4.964 0.113) 4.998 1.273 ( 4.469 -0.352 -0.492) 4.510 1.490 ( -1.351 -2.406 -0.437) 2.793 1.564 ( -1.752 0.645 -1.545) 2.424 1.825 ( -3.678 -1.963 -0.429) 4.192 2.044 ( 0.076 -1.708 -0.085) 1.712 2.737 ( 0.199 0.754 -0.251) 0.819 2.800 ( 0.319 -1.021 -0.093) 1.074 2.974 ( 0.426 0.687 0.017) 0.808 3.022 ( 0.970 0.833 -0.477) 1.365 3.331 ( 0.771 0.558 -0.243) 0.982 3.408 ( -0.902 0.010 -0.186) 0.921 4.015 ( -0.632 -1.406 -0.026) 1.542 4.535 ( 2.456 1.680 0.611) 3.037 4.751 ( 4.022 -0.059 -3.852) 5.569 5.358 ( 0.007 1.130 3.208) 3.401 5.502 ( 3.104 7.045 -2.194) 8.006 5.642 ( -5.598 -6.347 0.365) 8.471 ======================= Grid point 157 (72/90) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -3.327 -1.878 0.137) 3.823 0.755 ( -8.651 -4.342 0.608) 9.698 0.823 ( 4.565 3.056 0.535) 5.520 1.029 ( -0.074 -0.720 0.085) 0.729 1.160 ( -0.292 -0.356 0.762) 0.890 1.213 ( 1.299 -1.112 2.343) 2.901 1.313 ( -1.948 3.733 0.039) 4.211 1.348 ( 2.508 -2.290 -0.191) 3.402 1.431 ( -0.347 -3.238 -0.255) 3.266 1.537 ( -0.204 2.645 -1.025) 2.844 1.768 ( -0.896 -0.581 -1.240) 1.636 2.035 ( 0.822 -1.462 -0.173) 1.686 2.750 ( 0.462 0.709 -0.174) 0.864 2.794 ( 0.118 -0.724 0.054) 0.736 2.981 ( -0.234 0.465 0.274) 0.589 3.031 ( 0.049 0.022 -0.511) 0.514 3.354 ( 0.899 0.409 -0.023) 0.988 3.399 ( -0.114 0.633 -0.205) 0.676 4.007 ( 0.688 -0.497 0.004) 0.849 4.585 ( 1.034 0.793 0.902) 1.585 4.794 ( 3.607 0.081 -2.437) 4.354 5.327 ( -4.523 0.560 1.695) 4.863 5.578 ( 0.164 5.584 -2.554) 6.143 5.581 ( 2.531 -4.434 1.475) 5.314 ======================= Grid point 162 (73/90) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( -5.389 4.907 5.290) 9.006 0.561 ( 3.837 12.478 4.326) 13.753 0.660 ( -0.949 3.514 6.351) 7.320 1.005 ( -0.186 -0.090 0.500) 0.541 1.024 ( 0.185 1.033 0.226) 1.073 1.102 ( -0.100 1.455 -0.748) 1.639 1.329 ( 0.242 -2.160 -0.898) 2.352 1.404 ( -0.651 -3.913 -0.143) 3.969 1.504 ( -1.126 0.106 -1.013) 1.518 1.532 ( 1.090 1.821 -1.355) 2.518 2.037 ( 1.364 -4.514 -0.189) 4.719 2.073 ( -1.584 -1.072 -0.054) 1.913 2.741 ( 0.297 -0.343 -0.042) 0.455 2.771 ( -1.292 1.781 -0.084) 2.202 2.921 ( -0.344 1.361 0.014) 1.404 2.940 ( 0.947 2.504 -0.448) 2.715 3.330 ( 0.062 -0.225 -1.025) 1.051 3.436 ( 0.102 -0.234 -0.145) 0.294 4.116 ( -0.510 -2.946 -0.047) 2.990 4.419 ( -0.555 3.832 -0.386) 3.892 4.504 ( -0.179 10.648 -4.343) 11.501 5.202 ( 0.304 2.731 0.967) 2.913 5.242 ( 1.040 4.684 0.098) 4.799 6.093 ( 0.086 -9.894 0.804) 9.927 ======================= Grid point 163 (74/90) ======================= q-point: ( 0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 5.798 6.585 5.262) 10.231 0.674 ( 0.308 0.012 4.946) 4.956 0.802 ( 5.121 10.435 0.687) 11.644 1.012 ( 0.396 0.044 1.472) 1.525 1.033 ( 0.120 0.514 -0.317) 0.616 1.138 ( 2.228 3.910 -0.422) 4.520 1.289 ( -2.072 -2.078 -0.859) 3.057 1.318 ( -3.636 -4.383 0.524) 5.719 1.491 ( 0.133 -1.422 -0.006) 1.429 1.563 ( 1.446 1.625 -1.719) 2.773 1.966 ( -2.747 -5.522 -0.155) 6.169 2.047 ( -0.696 -1.264 0.601) 1.563 2.724 ( -0.803 -1.311 -0.097) 1.541 2.795 ( 1.106 2.165 0.424) 2.468 2.935 ( 0.614 0.943 -0.153) 1.136 2.986 ( 1.580 2.569 -0.680) 3.091 3.324 ( -0.010 0.051 -0.816) 0.818 3.430 ( -0.273 -0.416 -0.322) 0.593 4.068 ( -1.484 -2.289 0.263) 2.741 4.470 ( 1.401 4.443 -0.376) 4.674 4.588 ( 3.206 4.392 -3.517) 6.476 5.258 ( 2.142 2.775 1.169) 3.695 5.358 ( 4.915 8.275 -1.824) 9.796 5.932 ( -6.696 -10.964 0.889) 12.877 ======================= Grid point 164 (75/90) ======================= q-point: ( 0.62 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 1.162 8.534 2.308) 8.916 0.696 ( -0.203 1.060 1.682) 1.998 0.944 ( 3.378 0.099 -0.407) 3.404 1.018 ( -1.215 -0.182 1.755) 2.143 1.063 ( 5.643 -0.731 0.277) 5.697 1.205 ( -3.321 -1.902 1.347) 4.057 1.243 ( -1.579 -2.238 0.059) 2.740 1.250 ( 3.398 6.429 -0.064) 7.272 1.463 ( -0.888 -3.949 -0.046) 4.048 1.588 ( 0.432 2.118 -1.496) 2.629 1.866 ( -3.335 -3.790 0.091) 5.049 2.022 ( -0.727 -2.019 0.525) 2.209 2.699 ( 0.362 -2.630 -0.200) 2.663 2.833 ( -0.285 3.227 0.456) 3.271 2.955 ( 1.307 -0.197 -0.210) 1.338 3.027 ( 0.770 2.385 -0.578) 2.572 3.326 ( 0.430 0.630 -0.397) 0.860 3.416 ( -0.496 -0.533 -0.434) 0.847 4.036 ( -1.436 0.408 0.508) 1.576 4.530 ( 1.184 3.544 -0.092) 3.737 4.653 ( 4.108 -0.545 -1.086) 4.284 5.337 ( 3.716 1.228 1.606) 4.230 5.493 ( 2.804 6.445 -4.434) 8.311 5.714 ( -7.389 -7.513 1.790) 10.688 ======================= Grid point 165 (76/90) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( -6.013 5.018 0.693) 7.862 0.789 ( 2.826 5.748 -1.041) 6.489 0.879 ( -6.857 -1.922 0.355) 7.130 1.016 ( 0.404 -1.687 1.890) 2.566 1.169 ( -0.825 -1.032 1.016) 1.667 1.179 ( 3.302 -1.594 0.988) 3.797 1.228 ( 6.631 -2.226 0.380) 7.005 1.363 ( 1.329 5.228 -0.145) 5.396 1.376 ( -2.374 -7.757 -0.079) 8.112 1.602 ( -1.129 4.040 -1.188) 4.360 1.788 ( -2.881 -1.317 -0.286) 3.181 1.998 ( 0.406 -2.511 0.368) 2.570 2.686 ( 1.725 -3.389 -0.126) 3.805 2.851 ( -1.676 3.645 0.149) 4.014 2.969 ( 1.086 -0.839 -0.022) 1.373 3.049 ( -0.437 2.198 -0.437) 2.283 3.345 ( 0.867 0.954 -0.041) 1.290 3.402 ( -0.193 -0.254 -0.529) 0.617 4.030 ( -1.574 2.653 0.353) 3.105 4.578 ( 1.355 1.771 0.096) 2.232 4.703 ( 3.984 -2.741 0.194) 4.840 5.404 ( -1.713 0.683 0.300) 1.868 5.449 ( 1.666 -5.314 -2.463) 6.089 5.666 ( -0.840 4.784 0.985) 4.956 ======================= Grid point 170 (77/90) ======================= q-point: ( 0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -7.239 4.938 1.818) 8.949 0.632 ( 0.588 3.148 5.788) 6.614 0.804 ( -4.930 9.362 1.307) 10.661 1.010 ( -0.191 -0.218 0.559) 0.629 1.039 ( -0.292 1.552 0.588) 1.685 1.140 ( -2.263 3.844 -0.357) 4.475 1.278 ( 2.228 -2.667 -0.695) 3.544 1.337 ( 3.062 -3.531 -0.433) 4.694 1.512 ( -0.267 -1.333 -1.166) 1.791 1.547 ( -1.449 1.750 -0.640) 2.360 1.955 ( 2.918 -4.584 0.226) 5.438 2.069 ( 0.037 -1.535 -0.279) 1.560 2.721 ( 0.849 -1.194 -0.153) 1.473 2.821 ( -1.555 2.626 -0.942) 3.193 2.934 ( -0.234 0.631 -0.121) 0.684 2.972 ( -1.570 2.486 0.054) 2.941 3.321 ( 0.098 -0.103 -0.716) 0.730 3.426 ( 0.453 -0.674 -0.130) 0.822 4.084 ( 1.016 -1.646 -0.418) 1.979 4.468 ( -1.178 3.596 -0.313) 3.797 4.620 ( -4.424 7.074 -5.728) 10.121 5.259 ( -2.191 3.343 1.655) 4.326 5.305 ( -3.045 4.592 0.878) 5.580 5.934 ( 6.390 -10.425 0.787) 12.253 ======================= Grid point 171 (78/90) ======================= q-point: ( 0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( -1.593 4.769 3.510) 6.132 0.688 ( 0.355 -0.884 3.394) 3.525 0.897 ( 0.318 11.526 0.158) 11.532 1.016 ( -0.475 0.204 1.134) 1.247 1.056 ( -0.431 2.942 -0.170) 2.978 1.147 ( -0.034 4.030 -0.309) 4.042 1.269 ( 0.472 -2.846 -0.785) 2.990 1.320 ( -0.366 -3.653 -0.877) 3.775 1.491 ( -0.725 -0.823 0.302) 1.137 1.547 ( 0.491 0.808 -0.533) 1.085 1.923 ( -0.266 -6.670 0.346) 6.684 2.055 ( -0.055 -0.933 0.291) 0.979 2.735 ( 0.279 -0.092 -0.263) 0.394 2.795 ( -0.818 0.755 -0.163) 1.125 2.953 ( -0.315 1.760 -0.172) 1.796 2.981 ( 0.623 2.038 -0.124) 2.135 3.319 ( 0.107 0.212 -0.512) 0.565 3.423 ( 0.140 -0.833 -0.225) 0.874 4.057 ( -0.467 -2.701 -0.135) 2.745 4.490 ( 0.218 3.904 -0.826) 3.996 4.627 ( -1.256 6.784 -2.732) 7.421 5.301 ( -1.548 4.849 2.230) 5.557 5.347 ( 3.341 6.266 -1.071) 7.182 5.875 ( -0.174 -12.326 0.220) 12.329 ======================= Grid point 172 (79/90) ======================= q-point: ( 0.62 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 6.418 1.933 2.984) 7.337 0.709 ( 2.310 2.124 0.626) 3.200 0.968 ( -1.667 5.000 0.691) 5.316 1.001 ( 0.616 -3.320 0.216) 3.384 1.056 ( -3.208 4.140 -0.210) 5.242 1.234 ( -0.627 -2.997 -0.357) 3.083 1.245 ( 2.371 3.529 -0.690) 4.307 1.263 ( -1.099 1.995 0.511) 2.334 1.457 ( -2.238 -2.804 0.723) 3.660 1.575 ( 2.030 0.945 -0.440) 2.281 1.850 ( -0.745 -5.626 0.606) 5.707 2.041 ( -1.480 -0.678 0.788) 1.809 2.698 ( -2.439 -0.969 -0.241) 2.635 2.838 ( 2.936 1.355 0.521) 3.275 2.950 ( -0.866 0.830 -0.339) 1.247 3.023 ( 1.746 1.809 -0.273) 2.529 3.324 ( 0.291 0.819 -0.304) 0.920 3.411 ( -0.218 -1.039 -0.341) 1.115 4.045 ( 1.043 -0.693 0.587) 1.383 4.536 ( 1.523 2.942 -1.035) 3.471 4.648 ( -1.634 3.749 0.611) 4.135 5.330 ( -0.160 2.428 1.627) 2.927 5.471 ( 3.635 5.362 -3.513) 7.369 5.728 ( -3.048 -9.164 0.601) 9.676 ======================= Grid point 173 (80/90) ======================= q-point: ( 0.75 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 2.169 2.206 -0.934) 3.232 0.829 ( 2.436 2.349 0.480) 3.418 0.957 ( -3.996 2.623 0.965) 4.876 1.017 ( 3.913 -1.404 -0.937) 4.261 1.050 ( 1.116 0.829 1.604) 2.123 1.187 ( -1.130 -2.542 0.645) 2.856 1.198 ( -2.674 -0.140 -0.177) 2.684 1.353 ( -3.004 -5.530 -0.232) 6.298 1.385 ( 1.629 3.607 0.447) 3.983 1.622 ( 1.730 2.381 -0.332) 2.962 1.807 ( -0.730 -2.559 0.955) 2.827 2.000 ( -2.401 -1.108 0.309) 2.663 2.653 ( -1.030 -1.716 -0.044) 2.002 2.895 ( 0.923 2.241 0.450) 2.465 2.944 ( 0.335 -0.407 -0.352) 0.634 3.063 ( 1.004 1.703 -0.170) 1.984 3.343 ( 0.724 1.421 -0.066) 1.596 3.395 ( -0.159 -1.021 -0.402) 1.109 4.077 ( 0.691 2.358 0.777) 2.577 4.573 ( 1.167 1.329 -1.252) 2.167 4.657 ( -0.640 0.186 2.625) 2.708 5.362 ( 1.829 -1.052 0.777) 2.248 5.441 ( -3.254 -2.792 -4.197) 6.000 5.702 ( 1.627 2.367 1.216) 3.119 ======================= Grid point 179 (81/90) ======================= q-point: ( 0.38 0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 0.054 0.553 2.256) 2.323 0.703 ( 0.689 8.415 0.580) 8.463 0.965 ( -4.476 0.659 0.763) 4.588 1.010 ( 0.308 -1.012 -0.210) 1.079 1.058 ( -2.990 0.386 -0.477) 3.053 1.217 ( 1.777 -1.572 1.119) 2.623 1.233 ( 0.186 2.035 0.770) 2.184 1.276 ( -1.832 2.660 -0.897) 3.352 1.474 ( 0.961 -4.176 -1.033) 4.408 1.579 ( -0.180 2.090 -0.691) 2.209 1.861 ( 3.600 -2.865 -0.529) 4.631 2.050 ( 0.021 -1.835 -0.114) 1.839 2.697 ( -0.309 -2.428 -0.085) 2.449 2.850 ( 0.803 3.249 -0.729) 3.426 2.947 ( -1.198 -0.562 -0.037) 1.324 3.021 ( -1.069 2.389 -0.004) 2.617 3.323 ( -0.539 0.572 -0.173) 0.804 3.408 ( 0.617 -0.877 -0.020) 1.072 4.056 ( 1.515 1.032 -0.582) 1.923 4.522 ( -1.473 2.599 0.527) 3.033 4.693 ( -3.435 1.539 -4.526) 5.887 5.339 ( -2.820 1.012 1.096) 3.190 5.414 ( -3.255 2.406 2.464) 4.739 5.737 ( 6.391 -5.052 -0.481) 8.161 ======================= Grid point 180 (82/90) ======================= q-point: ( 0.50 0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( -5.663 3.933 1.329) 7.021 0.701 ( -3.366 -0.500 1.034) 3.557 0.939 ( 0.806 1.740 -0.054) 1.918 1.034 ( 1.706 2.339 0.086) 2.896 1.073 ( 1.744 3.011 -0.504) 3.516 1.221 ( 0.972 -2.572 -0.305) 2.767 1.252 ( -3.095 5.696 -0.189) 6.486 1.257 ( 0.838 -1.837 -1.505) 2.518 1.462 ( 2.318 -3.113 -0.073) 3.882 1.573 ( -2.032 1.178 0.178) 2.355 1.864 ( 0.826 -4.795 0.299) 4.875 2.031 ( 0.895 -1.819 -0.368) 2.060 2.697 ( 2.420 -0.965 -0.047) 2.606 2.843 ( -3.164 1.010 -0.734) 3.402 2.952 ( 1.228 1.063 0.072) 1.626 3.019 ( -1.773 1.946 0.255) 2.644 3.322 ( -0.237 0.810 -0.055) 0.846 3.410 ( 0.392 -0.863 0.198) 0.969 4.049 ( -1.460 -1.081 -0.804) 1.987 4.530 ( -1.108 2.902 -0.093) 3.108 4.669 ( 0.671 3.659 -2.907) 4.721 5.354 ( 1.300 4.684 -0.066) 4.861 5.412 ( -2.985 2.325 4.197) 5.650 5.742 ( 2.249 -7.825 -1.256) 8.238 ======================= Grid point 181 (83/90) ======================= q-point: ( 0.62 0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -0.403 -1.383 0.865) 1.680 0.713 ( 0.269 3.471 0.243) 3.490 0.934 ( 0.454 -6.204 0.875) 6.282 1.026 ( -0.994 1.137 -1.189) 1.922 1.203 ( 0.042 0.154 -0.630) 0.650 1.205 ( 0.659 6.071 -0.383) 6.119 1.228 ( -1.482 2.757 -0.848) 3.243 1.275 ( 1.856 2.451 -1.022) 3.239 1.476 ( 0.265 -1.973 0.967) 2.213 1.545 ( -0.397 -1.138 0.489) 1.300 1.813 ( -0.667 -4.890 0.912) 5.019 2.041 ( 1.178 -0.776 0.216) 1.427 2.735 ( -0.061 0.483 -0.094) 0.496 2.799 ( 0.175 -0.154 0.015) 0.233 2.976 ( -0.464 0.886 -0.261) 1.034 3.014 ( 0.181 1.128 0.355) 1.196 3.330 ( 0.028 1.159 -0.041) 1.160 3.404 ( -0.211 -0.900 0.187) 0.943 4.016 ( 0.344 -1.265 -0.122) 1.317 4.548 ( 0.039 3.105 -0.730) 3.190 4.714 ( 0.111 3.939 0.170) 3.945 5.387 ( -2.122 -0.041 1.138) 2.408 5.460 ( 1.988 5.983 0.807) 6.356 5.664 ( -0.368 -7.328 -1.490) 7.487 ======================= Grid point 183 (84/90) ======================= q-point: (-0.25 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 6.267 -2.487 -0.096) 6.743 0.779 ( 2.642 2.825 -0.122) 3.870 0.884 ( 3.358 -6.460 -0.638) 7.309 1.020 ( -1.186 0.598 0.464) 1.407 1.173 ( -1.351 -0.910 -0.377) 1.672 1.187 ( -4.559 5.006 -0.361) 6.780 1.239 ( -1.252 1.508 -2.009) 2.806 1.365 ( -0.402 0.354 0.794) 0.958 1.397 ( -2.750 -1.589 0.530) 3.220 1.585 ( 4.222 0.170 0.410) 4.245 1.784 ( 0.643 -2.556 1.346) 2.960 2.035 ( -1.709 -0.412 0.146) 1.765 2.686 ( -3.688 -0.101 -0.016) 3.689 2.858 ( 4.187 0.427 0.192) 4.213 2.959 ( -1.431 0.386 -0.096) 1.486 3.048 ( 1.937 0.766 0.142) 2.088 3.347 ( 0.500 1.479 -0.046) 1.562 3.390 ( -0.525 -0.762 0.117) 0.933 4.048 ( 3.679 0.267 0.357) 3.706 4.570 ( 0.010 1.830 -0.694) 1.957 4.733 ( -2.958 3.026 2.319) 4.825 5.344 ( -0.966 -3.100 -1.123) 3.436 5.462 ( -4.282 0.314 -1.114) 4.436 5.671 ( 4.627 1.008 0.771) 4.798 ======================= Grid point 230 (85/90) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 0.000 -0.000 3.534) 3.534 0.377 ( 0.000 -0.000 3.534) 3.534 0.694 ( 0.000 -0.000 6.925) 6.925 1.011 ( 0.000 -0.000 0.105) 0.105 1.011 ( 0.000 -0.000 0.105) 0.105 1.085 ( -0.000 0.000 -0.559) 0.559 1.347 ( -0.000 0.000 -0.982) 0.982 1.453 ( 0.000 -0.000 0.088) 0.088 1.494 ( -0.000 0.000 -0.958) 0.958 1.494 ( -0.000 0.000 -0.958) 0.958 2.081 ( -0.000 0.000 -0.265) 0.265 2.081 ( -0.000 0.000 -0.265) 0.265 2.748 ( 0.000 -0.000 0.129) 0.129 2.748 ( 0.000 -0.000 0.129) 0.129 2.908 ( 0.000 0.000 -0.020) 0.020 2.908 ( 0.000 0.000 -0.020) 0.020 3.327 ( -0.000 0.000 -0.868) 0.868 3.438 ( -0.000 0.000 -0.042) 0.042 4.151 ( -0.000 0.000 -0.013) 0.013 4.374 ( -0.000 0.000 -0.067) 0.067 4.374 ( 0.000 0.000 -0.067) 0.067 5.188 ( 0.000 -0.000 0.341) 0.341 5.188 ( 0.000 -0.000 0.341) 0.341 6.198 ( -0.000 0.000 -0.009) 0.009 ======================= Grid point 231 (86/90) ======================= q-point: ( 0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 7.118 -0.802 2.368) 7.545 0.580 ( 10.769 10.448 2.475) 15.207 0.722 ( 0.378 -0.622 3.325) 3.404 1.015 ( 0.456 0.390 0.752) 0.963 1.020 ( 0.600 0.274 -0.221) 0.695 1.096 ( 1.395 0.679 -0.348) 1.590 1.316 ( -2.185 -1.041 -0.652) 2.506 1.393 ( -3.868 -2.653 0.139) 4.693 1.506 ( 1.076 -0.383 -0.534) 1.261 1.518 ( 1.476 1.809 -1.009) 2.543 2.032 ( -4.204 -1.522 0.196) 4.475 2.077 ( -0.013 -1.062 -0.403) 1.136 2.741 ( -0.695 -0.025 0.042) 0.697 2.769 ( 1.830 0.157 -0.085) 1.838 2.921 ( 1.225 0.459 -0.027) 1.308 2.936 ( 1.837 1.680 -0.216) 2.499 3.320 ( -0.210 -0.074 -0.606) 0.646 3.434 ( -0.353 -0.133 -0.085) 0.387 4.115 ( -2.486 -1.793 0.001) 3.065 4.409 ( 2.840 1.270 0.082) 3.112 4.473 ( 7.361 4.314 -1.971) 8.757 5.222 ( 3.184 1.636 1.014) 3.720 5.235 ( 3.360 2.845 -0.448) 4.425 6.098 ( -8.344 -4.769 0.363) 9.618 ======================= Grid point 232 (87/90) ======================= q-point: ( 0.62 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 4.647 1.325 0.024) 4.832 0.702 ( -1.461 0.002 1.832) 2.344 0.897 ( 11.174 5.714 0.101) 12.550 1.025 ( -0.749 -0.396 0.368) 0.924 1.049 ( 2.575 2.211 0.397) 3.417 1.146 ( 3.505 1.826 -0.164) 3.956 1.255 ( -2.914 -1.778 0.654) 3.476 1.304 ( -3.430 -2.464 0.622) 4.269 1.504 ( -0.201 -0.503 -0.987) 1.126 1.548 ( 0.839 0.774 -0.701) 1.339 1.927 ( -5.563 -2.521 -0.064) 6.108 2.060 ( -0.356 -1.245 -0.251) 1.319 2.732 ( -0.330 0.129 0.022) 0.355 2.794 ( 1.008 -0.139 -0.099) 1.022 2.951 ( 1.290 0.939 0.005) 1.596 2.983 ( 1.853 1.277 -0.248) 2.264 3.316 ( 0.179 0.164 -0.217) 0.326 3.422 ( -0.747 -0.285 -0.102) 0.806 4.055 ( -2.217 -1.724 0.062) 2.809 4.477 ( 3.121 1.785 0.533) 3.635 4.618 ( 6.132 3.051 -1.734) 7.065 5.320 ( 4.840 1.832 1.693) 5.446 5.342 ( 4.997 4.921 -1.923) 7.272 5.871 ( -11.193 -6.530 0.623) 12.974 ======================= Grid point 240 (88/90) ======================= q-point: ( 0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( -1.817 5.044 2.552) 5.937 0.602 ( 1.516 15.617 0.317) 15.694 0.734 ( -0.358 -1.386 1.786) 2.289 1.014 ( 0.211 0.397 0.427) 0.620 1.024 ( -0.213 1.108 -0.182) 1.143 1.094 ( -0.057 1.507 -0.143) 1.515 1.314 ( 0.112 -2.147 -0.464) 2.199 1.399 ( -0.158 -4.205 -0.387) 4.226 1.496 ( -0.294 0.495 0.180) 0.603 1.516 ( 0.256 1.817 -0.445) 1.889 2.035 ( 0.339 -4.393 -0.102) 4.407 2.072 ( -0.400 -0.629 0.089) 0.750 2.741 ( 0.134 -0.586 0.030) 0.601 2.769 ( -0.341 1.606 -0.096) 1.645 2.921 ( -0.168 1.285 0.013) 1.296 2.935 ( 0.310 2.344 -0.109) 2.367 3.317 ( 0.022 -0.193 -0.324) 0.378 3.434 ( 0.030 -0.380 -0.063) 0.386 4.115 ( -0.152 -3.012 -0.023) 3.016 4.412 ( -0.142 3.386 -0.317) 3.403 4.462 ( 0.012 7.866 -0.716) 7.899 5.221 ( -0.059 3.457 1.034) 3.609 5.237 ( 0.358 4.251 -0.603) 4.308 6.100 ( 0.020 -9.388 0.118) 9.389 ======================= Grid point 241 (89/90) ======================= q-point: ( 0.62 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 3.753 7.234 2.722) 8.592 0.709 ( 0.464 -0.724 -1.842) 2.033 0.804 ( 5.003 9.801 0.503) 11.016 1.021 ( -0.213 0.473 -0.587) 0.784 1.039 ( 1.182 0.518 0.752) 1.494 1.136 ( 2.292 4.058 0.129) 4.663 1.276 ( -1.578 -2.463 -0.429) 2.956 1.328 ( -2.603 -4.285 0.542) 5.043 1.495 ( -0.386 -0.810 0.548) 1.052 1.545 ( 1.021 1.836 -0.333) 2.127 1.961 ( -2.511 -5.179 -0.384) 5.768 2.060 ( -0.993 -0.791 0.700) 1.450 2.721 ( -0.758 -1.401 -0.161) 1.601 2.805 ( 1.261 2.379 0.755) 2.796 2.933 ( 0.542 0.672 -0.029) 0.864 2.976 ( 1.455 2.594 -0.423) 3.004 3.315 ( 0.030 0.054 -0.094) 0.112 3.426 ( -0.342 -0.632 -0.143) 0.733 4.076 ( -1.239 -2.023 0.516) 2.428 4.466 ( 1.955 3.540 -0.069) 4.044 4.564 ( 3.368 5.601 0.790) 6.584 5.274 ( 2.005 3.229 0.253) 3.810 5.326 ( 3.685 6.608 -1.623) 7.738 5.940 ( -6.265 -10.871 0.035) 12.547 ======================= Grid point 314 (90/90) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 0.000 -0.000 0.000) 0.000 0.409 ( 0.000 -0.000 0.000) 0.000 0.758 ( 0.000 -0.000 0.000) 0.000 1.011 ( 0.000 -0.000 0.000) 0.000 1.011 ( 0.000 -0.000 0.000) 0.000 1.080 ( 0.000 -0.000 0.000) 0.000 1.336 ( 0.000 -0.000 0.000) 0.000 1.454 ( 0.000 -0.000 0.000) 0.000 1.485 ( 0.000 -0.000 0.000) 0.000 1.485 ( 0.000 -0.000 0.000) 0.000 2.079 ( 0.000 -0.000 0.000) 0.000 2.079 ( 0.000 -0.000 0.000) 0.000 2.750 ( 0.000 -0.000 0.000) 0.000 2.750 ( 0.000 -0.000 0.000) 0.000 2.908 ( 0.000 -0.000 0.000) 0.000 2.908 ( 0.000 -0.000 0.000) 0.000 3.319 ( 0.000 -0.000 0.000) 0.000 3.437 ( 0.000 -0.000 0.000) 0.000 4.151 ( 0.000 -0.000 0.000) 0.000 4.373 ( 0.000 -0.000 0.000) 0.000 4.373 ( 0.000 -0.000 0.000) 0.000 5.191 ( 0.000 -0.000 0.000) 0.000 5.191 ( 0.000 -0.000 0.000) 0.000 6.197 ( 0.000 -0.000 0.000) 0.000 =================== 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 3/12288 10.0 20.412 20.412 6.468 0.000 -0.000 -0.000 3/12288 20.0 9.171 9.171 2.320 0.000 -0.000 -0.000 3/12288 30.0 5.920 5.920 1.409 0.000 -0.000 -0.000 3/12288 40.0 4.363 4.363 1.034 0.000 -0.000 -0.000 3/12288 50.0 3.463 3.463 0.837 0.000 -0.000 -0.000 3/12288 60.0 2.882 2.882 0.717 0.000 -0.000 -0.000 3/12288 70.0 2.474 2.474 0.634 0.000 -0.000 -0.000 3/12288 80.0 2.171 2.171 0.571 0.000 -0.000 -0.000 3/12288 90.0 1.936 1.936 0.520 0.000 -0.000 -0.000 3/12288 100.0 1.749 1.749 0.478 0.000 -0.000 -0.000 3/12288 110.0 1.594 1.594 0.442 0.000 -0.000 -0.000 3/12288 120.0 1.465 1.465 0.412 0.000 -0.000 -0.000 3/12288 130.0 1.356 1.356 0.385 0.000 -0.000 -0.000 3/12288 140.0 1.261 1.261 0.361 0.000 -0.000 -0.000 3/12288 150.0 1.179 1.179 0.340 0.000 -0.000 -0.000 3/12288 160.0 1.107 1.107 0.321 0.000 -0.000 -0.000 3/12288 170.0 1.044 1.044 0.304 0.000 -0.000 -0.000 3/12288 180.0 0.987 0.987 0.289 0.000 -0.000 -0.000 3/12288 190.0 0.936 0.936 0.275 0.000 -0.000 -0.000 3/12288 200.0 0.890 0.890 0.262 0.000 -0.000 -0.000 3/12288 210.0 0.848 0.848 0.250 0.000 -0.000 -0.000 3/12288 220.0 0.810 0.810 0.240 0.000 -0.000 -0.000 3/12288 230.0 0.775 0.775 0.230 0.000 -0.000 -0.000 3/12288 240.0 0.743 0.743 0.221 0.000 -0.000 -0.000 3/12288 250.0 0.714 0.714 0.213 0.000 -0.000 -0.000 3/12288 260.0 0.687 0.687 0.205 0.000 -0.000 -0.000 3/12288 270.0 0.662 0.662 0.198 0.000 -0.000 -0.000 3/12288 280.0 0.638 0.638 0.191 0.000 -0.000 -0.000 3/12288 290.0 0.616 0.616 0.184 0.000 -0.000 -0.000 3/12288 300.0 0.596 0.596 0.179 0.000 -0.000 -0.000 3/12288 310.0 0.577 0.577 0.173 0.000 -0.000 -0.000 3/12288 320.0 0.559 0.559 0.168 0.000 -0.000 -0.000 3/12288 330.0 0.542 0.542 0.163 0.000 -0.000 -0.000 3/12288 340.0 0.526 0.526 0.158 0.000 -0.000 -0.000 3/12288 350.0 0.512 0.512 0.154 0.000 -0.000 -0.000 3/12288 360.0 0.497 0.497 0.150 0.000 -0.000 -0.000 3/12288 370.0 0.484 0.484 0.146 0.000 -0.000 -0.000 3/12288 380.0 0.471 0.471 0.142 0.000 -0.000 -0.000 3/12288 390.0 0.459 0.459 0.138 0.000 -0.000 -0.000 3/12288 400.0 0.448 0.448 0.135 0.000 -0.000 -0.000 3/12288 410.0 0.437 0.437 0.132 0.000 -0.000 -0.000 3/12288 420.0 0.427 0.427 0.129 0.000 -0.000 -0.000 3/12288 430.0 0.417 0.417 0.126 0.000 -0.000 -0.000 3/12288 440.0 0.407 0.407 0.123 0.000 -0.000 -0.000 3/12288 450.0 0.398 0.398 0.120 0.000 -0.000 -0.000 3/12288 460.0 0.390 0.390 0.118 0.000 -0.000 -0.000 3/12288 470.0 0.381 0.381 0.115 0.000 -0.000 -0.000 3/12288 480.0 0.374 0.374 0.113 0.000 -0.000 -0.000 3/12288 490.0 0.366 0.366 0.111 0.000 -0.000 -0.000 3/12288 500.0 0.359 0.359 0.108 0.000 -0.000 -0.000 3/12288 510.0 0.352 0.352 0.106 0.000 -0.000 -0.000 3/12288 520.0 0.345 0.345 0.104 0.000 -0.000 -0.000 3/12288 530.0 0.338 0.338 0.102 0.000 -0.000 -0.000 3/12288 540.0 0.332 0.332 0.100 0.000 -0.000 -0.000 3/12288 550.0 0.326 0.326 0.099 0.000 -0.000 -0.000 3/12288 560.0 0.320 0.320 0.097 0.000 -0.000 -0.000 3/12288 570.0 0.315 0.315 0.095 0.000 -0.000 -0.000 3/12288 580.0 0.309 0.309 0.094 0.000 -0.000 -0.000 3/12288 590.0 0.304 0.304 0.092 0.000 -0.000 -0.000 3/12288 600.0 0.299 0.299 0.091 0.000 -0.000 -0.000 3/12288 610.0 0.294 0.294 0.089 0.000 -0.000 -0.000 3/12288 620.0 0.289 0.289 0.088 0.000 -0.000 -0.000 3/12288 630.0 0.285 0.285 0.086 0.000 -0.000 -0.000 3/12288 640.0 0.280 0.280 0.085 0.000 -0.000 -0.000 3/12288 650.0 0.276 0.276 0.084 0.000 -0.000 -0.000 3/12288 660.0 0.272 0.272 0.082 0.000 -0.000 -0.000 3/12288 670.0 0.268 0.268 0.081 0.000 -0.000 -0.000 3/12288 680.0 0.264 0.264 0.080 0.000 -0.000 -0.000 3/12288 690.0 0.260 0.260 0.079 0.000 -0.000 -0.000 3/12288 700.0 0.256 0.256 0.078 0.000 -0.000 -0.000 3/12288 710.0 0.253 0.253 0.077 0.000 -0.000 -0.000 3/12288 720.0 0.249 0.249 0.076 0.000 -0.000 -0.000 3/12288 730.0 0.246 0.246 0.075 0.000 -0.000 -0.000 3/12288 740.0 0.243 0.243 0.074 0.000 -0.000 -0.000 3/12288 750.0 0.239 0.239 0.073 0.000 -0.000 -0.000 3/12288 760.0 0.236 0.236 0.072 0.000 -0.000 -0.000 3/12288 770.0 0.233 0.233 0.071 0.000 -0.000 -0.000 3/12288 780.0 0.230 0.230 0.070 0.000 -0.000 -0.000 3/12288 790.0 0.227 0.227 0.069 0.000 -0.000 -0.000 3/12288 800.0 0.224 0.224 0.068 0.000 -0.000 -0.000 3/12288 810.0 0.222 0.222 0.067 0.000 -0.000 -0.000 3/12288 820.0 0.219 0.219 0.066 0.000 -0.000 -0.000 3/12288 830.0 0.216 0.216 0.066 0.000 -0.000 -0.000 3/12288 840.0 0.214 0.214 0.065 0.000 -0.000 -0.000 3/12288 850.0 0.211 0.211 0.064 0.000 -0.000 -0.000 3/12288 860.0 0.209 0.209 0.063 0.000 -0.000 -0.000 3/12288 870.0 0.206 0.206 0.063 0.000 -0.000 -0.000 3/12288 880.0 0.204 0.204 0.062 0.000 -0.000 -0.000 3/12288 890.0 0.202 0.202 0.061 0.000 -0.000 -0.000 3/12288 900.0 0.199 0.199 0.061 0.000 -0.000 -0.000 3/12288 910.0 0.197 0.197 0.060 0.000 -0.000 -0.000 3/12288 920.0 0.195 0.195 0.059 0.000 -0.000 -0.000 3/12288 930.0 0.193 0.193 0.059 0.000 -0.000 -0.000 3/12288 940.0 0.191 0.191 0.058 0.000 -0.000 -0.000 3/12288 950.0 0.189 0.189 0.057 0.000 -0.000 -0.000 3/12288 960.0 0.187 0.187 0.057 0.000 -0.000 -0.000 3/12288 970.0 0.185 0.185 0.056 0.000 -0.000 -0.000 3/12288 980.0 0.183 0.183 0.056 0.000 -0.000 -0.000 3/12288 990.0 0.181 0.181 0.055 0.000 -0.000 -0.000 3/12288 1000.0 0.180 0.180 0.054 0.000 -0.000 -0.000 3/12288 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:27:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|