----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:43:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [ 0. 0.5 -0.5] [0. 0.5 0.5] Spacegroup: Ama2 (40) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.940427100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.118670375000000 3.603185865000000 c 0.000000000000000 -5.118670375000000 3.603185865000000 Atomic positions (fractional): *1 S 0.55342291069268 0.89823873922260 0.35171283192476 32.065 2 S 0.44657708930732 0.35171283192475 0.89823873922260 32.065 3 S 0.94657708930732 0.89823873922260 0.35171283192476 32.065 4 S 0.05342291069268 0.35171283192475 0.89823873922260 32.065 *5 S 0.75000000000000 0.49804498751080 0.61908304758831 32.065 6 S 0.25000000000000 0.61908304758831 0.49804498751080 32.065 *7 S 0.25000000000000 0.91033358018430 0.04589035948319 32.065 8 S 0.75000000000000 0.04589035948319 0.91033358018430 32.065 *9 Sr 0.50000000000000 0.79181959049450 0.79181959049450 87.620 10 Sr 0.00000000000000 0.79181959049450 0.79181959049450 87.620 *11 Sr 0.75000000000000 0.52315058933654 0.14040707768381 87.620 12 Sr 0.25000000000000 0.14040707768381 0.52315058933654 87.620 *13 Sn 0.75000000000000 0.09635115045624 0.54193686447310 118.710 14 Sn 0.25000000000000 0.54193686447310 0.09635115045624 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.940427100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.237340750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.206371730000000 Atomic positions (fractional): *1 S 0.55342291069268 0.77326295364892 0.12497578557368 32.065 > 1 2 S 0.44657708930732 0.22673704635108 0.12497578557368 32.065 > 2 3 S 0.94657708930732 0.77326295364892 0.12497578557368 32.065 > 3 4 S 0.05342291069268 0.22673704635108 0.12497578557368 32.065 > 4 *5 S 0.75000000000000 0.43948096996125 0.05856401754956 32.065 > 5 6 S 0.25000000000000 0.56051903003875 0.05856401754956 32.065 > 6 *7 S 0.25000000000000 0.93222161035055 0.97811196983375 32.065 > 7 8 S 0.75000000000000 0.06777838964945 0.97811196983375 32.065 > 8 9 S 0.55342291069268 0.27326295364892 0.62497578557367 32.065 > 1 10 S 0.44657708930732 0.72673704635108 0.62497578557367 32.065 > 2 11 S 0.94657708930732 0.27326295364892 0.62497578557367 32.065 > 3 12 S 0.05342291069268 0.72673704635108 0.62497578557367 32.065 > 4 13 S 0.75000000000000 0.93948096996125 0.55856401754955 32.065 > 5 14 S 0.25000000000000 0.06051903003875 0.55856401754955 32.065 > 6 15 S 0.25000000000000 0.43222161035055 0.47811196983375 32.065 > 7 16 S 0.75000000000000 0.56777838964945 0.47811196983375 32.065 > 8 *17 Sr 0.50000000000000 0.50000000000000 0.29181959049450 87.620 > 9 18 Sr 0.00000000000000 0.50000000000000 0.29181959049450 87.620 > 10 *19 Sr 0.75000000000000 0.69137175582636 0.83177883351018 87.620 > 11 20 Sr 0.25000000000000 0.30862824417364 0.83177883351018 87.620 > 12 21 Sr 0.50000000000000 0.00000000000000 0.79181959049450 87.620 > 9 22 Sr 0.00000000000000 0.00000000000000 0.79181959049450 87.620 > 10 23 Sr 0.75000000000000 0.19137175582636 0.33177883351018 87.620 > 11 24 Sr 0.25000000000000 0.80862824417364 0.33177883351018 87.620 > 12 *25 Sn 0.75000000000000 0.27720714299157 0.81914400746467 118.710 > 13 26 Sn 0.25000000000000 0.72279285700843 0.81914400746467 118.710 > 14 27 Sn 0.75000000000000 0.77720714299157 0.31914400746467 118.710 > 13 28 Sn 0.25000000000000 0.22279285700843 0.31914400746467 118.710 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.880854200000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.237340750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.412743460000000 Atomic positions (fractional): *1 S 0.27671145534634 0.77326295364892 0.06248789278684 32.065 > 1 2 S 0.77671145534634 0.77326295364892 0.06248789278684 32.065 > 1 3 S 0.27671145534634 0.77326295364892 0.56248789278684 32.065 > 1 4 S 0.77671145534634 0.77326295364892 0.56248789278684 32.065 > 1 5 S 0.22328854465366 0.22673704635108 0.06248789278684 32.065 > 2 6 S 0.72328854465366 0.22673704635108 0.06248789278684 32.065 > 2 7 S 0.22328854465366 0.22673704635108 0.56248789278684 32.065 > 2 8 S 0.72328854465366 0.22673704635108 0.56248789278684 32.065 > 2 9 S 0.47328854465366 0.77326295364892 0.06248789278684 32.065 > 3 10 S 0.97328854465366 0.77326295364892 0.06248789278684 32.065 > 3 11 S 0.47328854465366 0.77326295364892 0.56248789278684 32.065 > 3 12 S 0.97328854465366 0.77326295364892 0.56248789278684 32.065 > 3 13 S 0.02671145534634 0.22673704635108 0.06248789278684 32.065 > 4 14 S 0.52671145534634 0.22673704635108 0.06248789278684 32.065 > 4 15 S 0.02671145534634 0.22673704635108 0.56248789278684 32.065 > 4 16 S 0.52671145534634 0.22673704635108 0.56248789278684 32.065 > 4 *17 S 0.37500000000000 0.43948096996125 0.02928200877478 32.065 > 5 18 S 0.87500000000000 0.43948096996125 0.02928200877478 32.065 > 5 19 S 0.37500000000000 0.43948096996125 0.52928200877478 32.065 > 5 20 S 0.87500000000000 0.43948096996125 0.52928200877478 32.065 > 5 21 S 0.12500000000000 0.56051903003875 0.02928200877478 32.065 > 6 22 S 0.62500000000000 0.56051903003875 0.02928200877478 32.065 > 6 23 S 0.12500000000000 0.56051903003875 0.52928200877478 32.065 > 6 24 S 0.62500000000000 0.56051903003875 0.52928200877478 32.065 > 6 *25 S 0.12500000000000 0.93222161035055 0.48905598491687 32.065 > 7 26 S 0.62500000000000 0.93222161035055 0.48905598491687 32.065 > 7 27 S 0.12500000000000 0.93222161035055 0.98905598491687 32.065 > 7 28 S 0.62500000000000 0.93222161035055 0.98905598491687 32.065 > 7 29 S 0.37500000000000 0.06777838964945 0.48905598491687 32.065 > 8 30 S 0.87500000000000 0.06777838964945 0.48905598491687 32.065 > 8 31 S 0.37500000000000 0.06777838964945 0.98905598491687 32.065 > 8 32 S 0.87500000000000 0.06777838964945 0.98905598491687 32.065 > 8 33 S 0.27671145534634 0.27326295364892 0.31248789278684 32.065 > 1 34 S 0.77671145534634 0.27326295364892 0.31248789278684 32.065 > 1 35 S 0.27671145534634 0.27326295364892 0.81248789278684 32.065 > 1 36 S 0.77671145534634 0.27326295364892 0.81248789278684 32.065 > 1 37 S 0.22328854465366 0.72673704635108 0.31248789278684 32.065 > 2 38 S 0.72328854465366 0.72673704635108 0.31248789278684 32.065 > 2 39 S 0.22328854465366 0.72673704635108 0.81248789278684 32.065 > 2 40 S 0.72328854465366 0.72673704635108 0.81248789278684 32.065 > 2 41 S 0.47328854465366 0.27326295364892 0.31248789278684 32.065 > 3 42 S 0.97328854465366 0.27326295364892 0.31248789278684 32.065 > 3 43 S 0.47328854465366 0.27326295364892 0.81248789278684 32.065 > 3 44 S 0.97328854465366 0.27326295364892 0.81248789278684 32.065 > 3 45 S 0.02671145534634 0.72673704635108 0.31248789278684 32.065 > 4 46 S 0.52671145534634 0.72673704635108 0.31248789278684 32.065 > 4 47 S 0.02671145534634 0.72673704635108 0.81248789278684 32.065 > 4 48 S 0.52671145534634 0.72673704635108 0.81248789278684 32.065 > 4 49 S 0.37500000000000 0.93948096996125 0.27928200877478 32.065 > 5 50 S 0.87500000000000 0.93948096996125 0.27928200877478 32.065 > 5 51 S 0.37500000000000 0.93948096996125 0.77928200877478 32.065 > 5 52 S 0.87500000000000 0.93948096996125 0.77928200877478 32.065 > 5 53 S 0.12500000000000 0.06051903003875 0.27928200877478 32.065 > 6 54 S 0.62500000000000 0.06051903003875 0.27928200877478 32.065 > 6 55 S 0.12500000000000 0.06051903003875 0.77928200877478 32.065 > 6 56 S 0.62500000000000 0.06051903003875 0.77928200877478 32.065 > 6 57 S 0.12500000000000 0.43222161035055 0.23905598491687 32.065 > 7 58 S 0.62500000000000 0.43222161035055 0.23905598491687 32.065 > 7 59 S 0.12500000000000 0.43222161035055 0.73905598491687 32.065 > 7 60 S 0.62500000000000 0.43222161035055 0.73905598491687 32.065 > 7 61 S 0.37500000000000 0.56777838964945 0.23905598491687 32.065 > 8 62 S 0.87500000000000 0.56777838964945 0.23905598491687 32.065 > 8 63 S 0.37500000000000 0.56777838964945 0.73905598491687 32.065 > 8 64 S 0.87500000000000 0.56777838964945 0.73905598491687 32.065 > 8 *65 Sr 0.25000000000000 0.50000000000000 0.14590979524725 87.620 > 9 66 Sr 0.75000000000000 0.50000000000000 0.14590979524725 87.620 > 9 67 Sr 0.25000000000000 0.50000000000000 0.64590979524725 87.620 > 9 68 Sr 0.75000000000000 0.50000000000000 0.64590979524725 87.620 > 9 69 Sr 0.00000000000000 0.50000000000000 0.14590979524725 87.620 > 10 70 Sr 0.50000000000000 0.50000000000000 0.14590979524725 87.620 > 10 71 Sr 0.00000000000000 0.50000000000000 0.64590979524725 87.620 > 10 72 Sr 0.50000000000000 0.50000000000000 0.64590979524725 87.620 > 10 *73 Sr 0.37500000000000 0.69137175582636 0.41588941675509 87.620 > 11 74 Sr 0.87500000000000 0.69137175582636 0.41588941675509 87.620 > 11 75 Sr 0.37500000000000 0.69137175582636 0.91588941675509 87.620 > 11 76 Sr 0.87500000000000 0.69137175582636 0.91588941675509 87.620 > 11 77 Sr 0.12500000000000 0.30862824417364 0.41588941675509 87.620 > 12 78 Sr 0.62500000000000 0.30862824417364 0.41588941675509 87.620 > 12 79 Sr 0.12500000000000 0.30862824417364 0.91588941675509 87.620 > 12 80 Sr 0.62500000000000 0.30862824417364 0.91588941675509 87.620 > 12 81 Sr 0.25000000000000 0.00000000000000 0.39590979524725 87.620 > 9 82 Sr 0.75000000000000 0.00000000000000 0.39590979524725 87.620 > 9 83 Sr 0.25000000000000 0.00000000000000 0.89590979524725 87.620 > 9 84 Sr 0.75000000000000 0.00000000000000 0.89590979524725 87.620 > 9 85 Sr 0.00000000000000 0.00000000000000 0.39590979524725 87.620 > 10 86 Sr 0.50000000000000 0.00000000000000 0.39590979524725 87.620 > 10 87 Sr 0.00000000000000 0.00000000000000 0.89590979524725 87.620 > 10 88 Sr 0.50000000000000 0.00000000000000 0.89590979524725 87.620 > 10 89 Sr 0.37500000000000 0.19137175582636 0.16588941675509 87.620 > 11 90 Sr 0.87500000000000 0.19137175582636 0.16588941675509 87.620 > 11 91 Sr 0.37500000000000 0.19137175582636 0.66588941675509 87.620 > 11 92 Sr 0.87500000000000 0.19137175582636 0.66588941675509 87.620 > 11 93 Sr 0.12500000000000 0.80862824417364 0.16588941675509 87.620 > 12 94 Sr 0.62500000000000 0.80862824417364 0.16588941675509 87.620 > 12 95 Sr 0.12500000000000 0.80862824417364 0.66588941675509 87.620 > 12 96 Sr 0.62500000000000 0.80862824417364 0.66588941675509 87.620 > 12 *97 Sn 0.37500000000000 0.27720714299157 0.40957200373233 118.710 > 13 98 Sn 0.87500000000000 0.27720714299157 0.40957200373233 118.710 > 13 99 Sn 0.37500000000000 0.27720714299157 0.90957200373233 118.710 > 13 100 Sn 0.87500000000000 0.27720714299157 0.90957200373233 118.710 > 13 101 Sn 0.12500000000000 0.72279285700843 0.40957200373233 118.710 > 14 102 Sn 0.62500000000000 0.72279285700843 0.40957200373233 118.710 > 14 103 Sn 0.12500000000000 0.72279285700843 0.90957200373233 118.710 > 14 104 Sn 0.62500000000000 0.72279285700843 0.90957200373233 118.710 > 14 105 Sn 0.37500000000000 0.77720714299157 0.15957200373234 118.710 > 13 106 Sn 0.87500000000000 0.77720714299157 0.15957200373234 118.710 > 13 107 Sn 0.37500000000000 0.77720714299157 0.65957200373234 118.710 > 13 108 Sn 0.87500000000000 0.77720714299157 0.65957200373234 118.710 > 13 109 Sn 0.12500000000000 0.22279285700843 0.15957200373234 118.710 > 14 110 Sn 0.62500000000000 0.22279285700843 0.15957200373234 118.710 > 14 111 Sn 0.12500000000000 0.22279285700843 0.65957200373234 118.710 > 14 112 Sn 0.62500000000000 0.22279285700843 0.65957200373234 118.710 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5041126 0.0000000 0.0000000 0.0000000 5.3187443 0.0000000 0.0000000 0.0000000 5.7908205 -------------------------- Born effective charges -------------------------- 1 S -2.2034881 -0.0748083 -0.1060406 -0.0124767 -1.6324963 0.2511152 -0.0437982 0.1456986 -2.1292656 2 S -2.2034881 -0.0748083 0.1060406 -0.0124767 -1.6324963 -0.2511152 0.0437982 -0.1456986 -2.1292656 3 S -2.2034881 0.0748083 0.1060406 0.0124767 -1.6324963 0.2511152 0.0437982 0.1456986 -2.1292656 4 S -2.2034881 0.0748083 -0.1060406 0.0124767 -1.6324963 -0.2511152 -0.0437982 -0.1456986 -2.1292656 5 S -1.7240088 0.0000000 0.0000000 0.0000000 -2.2289380 -0.1132271 0.0000000 -0.0892590 -1.8073770 6 S -1.7240088 0.0000000 0.0000000 0.0000000 -2.2289380 0.1132271 0.0000000 0.0892590 -1.8073770 7 S -1.9255108 0.0000000 0.0000000 0.0000000 -2.2367821 0.1679153 0.0000000 0.1630995 -2.3875231 8 S -1.9255108 0.0000000 0.0000000 0.0000000 -2.2367821 -0.1679153 0.0000000 -0.1630995 -2.3875231 9 Sr 2.7752185 0.3288397 0.0000000 0.1175787 2.5582005 0.0000000 0.0000000 0.0000000 2.2114492 10 Sr 2.7752185 -0.3288397 0.0000000 -0.1175787 2.5582005 0.0000000 0.0000000 0.0000000 2.2114492 11 Sr 2.2901866 0.0000000 0.0000000 0.0000000 2.2624622 -0.2425563 0.0000000 0.1220622 3.1155197 12 Sr 2.2901866 0.0000000 0.0000000 0.0000000 2.2624622 0.2425563 0.0000000 -0.1220622 3.1155197 13 Sn 2.9910907 0.0000000 0.0000000 0.0000000 2.9100498 -0.0047729 0.0000000 0.2268407 3.1264624 14 Sn 2.9910907 0.0000000 0.0000000 0.0000000 2.9100498 0.0047729 0.0000000 -0.2268407 3.1264624 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1861 Number of blocks in projector: 1861 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 452 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 332 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 251 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 251 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 251 Use standard eigh solver. Tree of FC basis block matrices: - (1861, 1827), data: False |-- (251, 245), data: True |-- (251, 245), data: True |-- (251, 245), data: True |-- (324, 322), data: True |-- (332, 328), data: True |-- (452, 442), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 2.966 Solver_block: 200 / 480 - Time: 2.949 Solver_block: 300 / 480 - Time: 2.938 Solver_block: 400 / 480 - Time: 2.948 Solver_block: 480 / 480 - Time: 2.387 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.237 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1861 Number of blocks in projector: 1861 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 452 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 332 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 251 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 251 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 251 Use standard eigh solver. Tree of FC basis block matrices: - (1861, 1827), data: False |-- (251, 245), data: True |-- (251, 245), data: True |-- (251, 245), data: True |-- (324, 322), data: True |-- (332, 328), data: True |-- (452, 442), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:44:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:44:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [ 0. 0.5 -0.5] [0. 0.5 0.5] Spacegroup: Ama2 (40) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.940427100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.118670375000000 3.603185865000000 c 0.000000000000000 -5.118670375000000 3.603185865000000 Atomic positions (fractional): 1 S 0.55342291069268 0.89823873922260 0.35171283192476 32.065 2 S 0.44657708930732 0.35171283192475 0.89823873922260 32.065 3 S 0.94657708930732 0.89823873922260 0.35171283192476 32.065 4 S 0.05342291069268 0.35171283192475 0.89823873922260 32.065 5 S 0.75000000000000 0.49804498751080 0.61908304758831 32.065 6 S 0.25000000000000 0.61908304758831 0.49804498751080 32.065 7 S 0.25000000000000 0.91033358018430 0.04589035948319 32.065 8 S 0.75000000000000 0.04589035948319 0.91033358018430 32.065 9 Sr 0.50000000000000 0.79181959049450 0.79181959049450 87.620 10 Sr 0.00000000000000 0.79181959049450 0.79181959049450 87.620 11 Sr 0.75000000000000 0.52315058933654 0.14040707768381 87.620 12 Sr 0.25000000000000 0.14040707768381 0.52315058933654 87.620 13 Sn 0.75000000000000 0.09635115045624 0.54193686447310 118.710 14 Sn 0.25000000000000 0.54193686447310 0.09635115045624 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.880854200000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.237340750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.412743460000000 Atomic positions (fractional): 1 S 0.27671145534634 0.77326295364892 0.06248789278684 32.065 > 1 2 S 0.77671145534634 0.77326295364892 0.06248789278684 32.065 > 1 3 S 0.27671145534634 0.77326295364892 0.56248789278684 32.065 > 1 4 S 0.77671145534634 0.77326295364892 0.56248789278684 32.065 > 1 5 S 0.22328854465366 0.22673704635108 0.06248789278684 32.065 > 5 6 S 0.72328854465366 0.22673704635108 0.06248789278684 32.065 > 5 7 S 0.22328854465366 0.22673704635108 0.56248789278684 32.065 > 5 8 S 0.72328854465366 0.22673704635108 0.56248789278684 32.065 > 5 9 S 0.47328854465366 0.77326295364892 0.06248789278684 32.065 > 9 10 S 0.97328854465366 0.77326295364892 0.06248789278684 32.065 > 9 11 S 0.47328854465366 0.77326295364892 0.56248789278684 32.065 > 9 12 S 0.97328854465366 0.77326295364892 0.56248789278684 32.065 > 9 13 S 0.02671145534634 0.22673704635108 0.06248789278684 32.065 > 13 14 S 0.52671145534634 0.22673704635108 0.06248789278684 32.065 > 13 15 S 0.02671145534634 0.22673704635108 0.56248789278684 32.065 > 13 16 S 0.52671145534634 0.22673704635108 0.56248789278684 32.065 > 13 17 S 0.37500000000000 0.43948096996125 0.02928200877478 32.065 > 17 18 S 0.87500000000000 0.43948096996125 0.02928200877478 32.065 > 17 19 S 0.37500000000000 0.43948096996125 0.52928200877478 32.065 > 17 20 S 0.87500000000000 0.43948096996125 0.52928200877478 32.065 > 17 21 S 0.12500000000000 0.56051903003875 0.02928200877478 32.065 > 21 22 S 0.62500000000000 0.56051903003875 0.02928200877478 32.065 > 21 23 S 0.12500000000000 0.56051903003875 0.52928200877478 32.065 > 21 24 S 0.62500000000000 0.56051903003875 0.52928200877478 32.065 > 21 25 S 0.12500000000000 0.93222161035055 0.48905598491687 32.065 > 25 26 S 0.62500000000000 0.93222161035055 0.48905598491687 32.065 > 25 27 S 0.12500000000000 0.93222161035055 0.98905598491687 32.065 > 25 28 S 0.62500000000000 0.93222161035055 0.98905598491687 32.065 > 25 29 S 0.37500000000000 0.06777838964945 0.48905598491687 32.065 > 29 30 S 0.87500000000000 0.06777838964945 0.48905598491687 32.065 > 29 31 S 0.37500000000000 0.06777838964945 0.98905598491687 32.065 > 29 32 S 0.87500000000000 0.06777838964945 0.98905598491687 32.065 > 29 33 S 0.27671145534634 0.27326295364892 0.31248789278684 32.065 > 1 34 S 0.77671145534634 0.27326295364892 0.31248789278684 32.065 > 1 35 S 0.27671145534634 0.27326295364892 0.81248789278684 32.065 > 1 36 S 0.77671145534634 0.27326295364892 0.81248789278684 32.065 > 1 37 S 0.22328854465366 0.72673704635108 0.31248789278684 32.065 > 5 38 S 0.72328854465366 0.72673704635108 0.31248789278684 32.065 > 5 39 S 0.22328854465366 0.72673704635108 0.81248789278684 32.065 > 5 40 S 0.72328854465366 0.72673704635108 0.81248789278684 32.065 > 5 41 S 0.47328854465366 0.27326295364892 0.31248789278684 32.065 > 9 42 S 0.97328854465366 0.27326295364892 0.31248789278684 32.065 > 9 43 S 0.47328854465366 0.27326295364892 0.81248789278684 32.065 > 9 44 S 0.97328854465366 0.27326295364892 0.81248789278684 32.065 > 9 45 S 0.02671145534634 0.72673704635108 0.31248789278684 32.065 > 13 46 S 0.52671145534634 0.72673704635108 0.31248789278684 32.065 > 13 47 S 0.02671145534634 0.72673704635108 0.81248789278684 32.065 > 13 48 S 0.52671145534634 0.72673704635108 0.81248789278684 32.065 > 13 49 S 0.37500000000000 0.93948096996125 0.27928200877478 32.065 > 17 50 S 0.87500000000000 0.93948096996125 0.27928200877478 32.065 > 17 51 S 0.37500000000000 0.93948096996125 0.77928200877478 32.065 > 17 52 S 0.87500000000000 0.93948096996125 0.77928200877478 32.065 > 17 53 S 0.12500000000000 0.06051903003875 0.27928200877478 32.065 > 21 54 S 0.62500000000000 0.06051903003875 0.27928200877478 32.065 > 21 55 S 0.12500000000000 0.06051903003875 0.77928200877478 32.065 > 21 56 S 0.62500000000000 0.06051903003875 0.77928200877478 32.065 > 21 57 S 0.12500000000000 0.43222161035055 0.23905598491687 32.065 > 25 58 S 0.62500000000000 0.43222161035055 0.23905598491687 32.065 > 25 59 S 0.12500000000000 0.43222161035055 0.73905598491687 32.065 > 25 60 S 0.62500000000000 0.43222161035055 0.73905598491687 32.065 > 25 61 S 0.37500000000000 0.56777838964945 0.23905598491687 32.065 > 29 62 S 0.87500000000000 0.56777838964945 0.23905598491687 32.065 > 29 63 S 0.37500000000000 0.56777838964945 0.73905598491687 32.065 > 29 64 S 0.87500000000000 0.56777838964945 0.73905598491687 32.065 > 29 65 Sr 0.25000000000000 0.50000000000000 0.14590979524725 87.620 > 65 66 Sr 0.75000000000000 0.50000000000000 0.14590979524725 87.620 > 65 67 Sr 0.25000000000000 0.50000000000000 0.64590979524725 87.620 > 65 68 Sr 0.75000000000000 0.50000000000000 0.64590979524725 87.620 > 65 69 Sr 0.00000000000000 0.50000000000000 0.14590979524725 87.620 > 69 70 Sr 0.50000000000000 0.50000000000000 0.14590979524725 87.620 > 69 71 Sr 0.00000000000000 0.50000000000000 0.64590979524725 87.620 > 69 72 Sr 0.50000000000000 0.50000000000000 0.64590979524725 87.620 > 69 73 Sr 0.37500000000000 0.69137175582636 0.41588941675509 87.620 > 73 74 Sr 0.87500000000000 0.69137175582636 0.41588941675509 87.620 > 73 75 Sr 0.37500000000000 0.69137175582636 0.91588941675509 87.620 > 73 76 Sr 0.87500000000000 0.69137175582636 0.91588941675509 87.620 > 73 77 Sr 0.12500000000000 0.30862824417364 0.41588941675509 87.620 > 77 78 Sr 0.62500000000000 0.30862824417364 0.41588941675509 87.620 > 77 79 Sr 0.12500000000000 0.30862824417364 0.91588941675509 87.620 > 77 80 Sr 0.62500000000000 0.30862824417364 0.91588941675509 87.620 > 77 81 Sr 0.25000000000000 0.00000000000000 0.39590979524725 87.620 > 65 82 Sr 0.75000000000000 0.00000000000000 0.39590979524725 87.620 > 65 83 Sr 0.25000000000000 0.00000000000000 0.89590979524725 87.620 > 65 84 Sr 0.75000000000000 0.00000000000000 0.89590979524725 87.620 > 65 85 Sr 0.00000000000000 0.00000000000000 0.39590979524725 87.620 > 69 86 Sr 0.50000000000000 0.00000000000000 0.39590979524725 87.620 > 69 87 Sr 0.00000000000000 0.00000000000000 0.89590979524725 87.620 > 69 88 Sr 0.50000000000000 0.00000000000000 0.89590979524725 87.620 > 69 89 Sr 0.37500000000000 0.19137175582636 0.16588941675509 87.620 > 73 90 Sr 0.87500000000000 0.19137175582636 0.16588941675509 87.620 > 73 91 Sr 0.37500000000000 0.19137175582636 0.66588941675509 87.620 > 73 92 Sr 0.87500000000000 0.19137175582636 0.66588941675509 87.620 > 73 93 Sr 0.12500000000000 0.80862824417364 0.16588941675509 87.620 > 77 94 Sr 0.62500000000000 0.80862824417364 0.16588941675509 87.620 > 77 95 Sr 0.12500000000000 0.80862824417364 0.66588941675509 87.620 > 77 96 Sr 0.62500000000000 0.80862824417364 0.66588941675509 87.620 > 77 97 Sn 0.37500000000000 0.27720714299157 0.40957200373233 118.710 > 97 98 Sn 0.87500000000000 0.27720714299157 0.40957200373233 118.710 > 97 99 Sn 0.37500000000000 0.27720714299157 0.90957200373233 118.710 > 97 100 Sn 0.87500000000000 0.27720714299157 0.90957200373233 118.710 > 97 101 Sn 0.12500000000000 0.72279285700843 0.40957200373233 118.710 > 101 102 Sn 0.62500000000000 0.72279285700843 0.40957200373233 118.710 > 101 103 Sn 0.12500000000000 0.72279285700843 0.90957200373233 118.710 > 101 104 Sn 0.62500000000000 0.72279285700843 0.90957200373233 118.710 > 101 105 Sn 0.37500000000000 0.77720714299157 0.15957200373234 118.710 > 97 106 Sn 0.87500000000000 0.77720714299157 0.15957200373234 118.710 > 97 107 Sn 0.37500000000000 0.77720714299157 0.65957200373234 118.710 > 97 108 Sn 0.87500000000000 0.77720714299157 0.65957200373234 118.710 > 97 109 Sn 0.12500000000000 0.22279285700843 0.15957200373234 118.710 > 101 110 Sn 0.62500000000000 0.22279285700843 0.15957200373234 118.710 > 101 111 Sn 0.12500000000000 0.22279285700843 0.65957200373234 118.710 > 101 112 Sn 0.62500000000000 0.22279285700843 0.65957200373234 118.710 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5041126 0.0000000 0.0000000 0.0000000 5.3187443 0.0000000 0.0000000 0.0000000 5.7908205 -------------------------- Born effective charges -------------------------- 1 S -2.2034881 -0.0748083 -0.1060406 -0.0124767 -1.6324963 0.2511152 -0.0437982 0.1456986 -2.1292656 2 S -2.2034881 -0.0748083 0.1060406 -0.0124767 -1.6324963 -0.2511152 0.0437982 -0.1456986 -2.1292656 3 S -2.2034881 0.0748083 0.1060406 0.0124767 -1.6324963 0.2511152 0.0437982 0.1456986 -2.1292656 4 S -2.2034881 0.0748083 -0.1060406 0.0124767 -1.6324963 -0.2511152 -0.0437982 -0.1456986 -2.1292656 5 S -1.7240088 0.0000000 0.0000000 0.0000000 -2.2289380 -0.1132271 0.0000000 -0.0892590 -1.8073770 6 S -1.7240088 0.0000000 0.0000000 0.0000000 -2.2289380 0.1132271 0.0000000 0.0892590 -1.8073770 7 S -1.9255108 0.0000000 0.0000000 0.0000000 -2.2367821 0.1679153 0.0000000 0.1630995 -2.3875231 8 S -1.9255108 0.0000000 0.0000000 0.0000000 -2.2367821 -0.1679153 0.0000000 -0.1630995 -2.3875231 9 Sr 2.7752185 0.3288397 0.0000000 0.1175787 2.5582005 0.0000000 0.0000000 0.0000000 2.2114492 10 Sr 2.7752185 -0.3288397 0.0000000 -0.1175787 2.5582005 0.0000000 0.0000000 0.0000000 2.2114492 11 Sr 2.2901866 0.0000000 0.0000000 0.0000000 2.2624622 -0.2425563 0.0000000 0.1220622 3.1155197 12 Sr 2.2901866 0.0000000 0.0000000 0.0000000 2.2624622 0.2425563 0.0000000 -0.1220622 3.1155197 13 Sn 2.9910907 0.0000000 0.0000000 0.0000000 2.9100498 -0.0047729 0.0000000 0.2268407 3.1264624 14 Sn 2.9910907 0.0000000 0.0000000 0.0000000 2.9100498 0.0047729 0.0000000 -0.2268407 3.1264624 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:44:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:44:44]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [ 0. 0.5 -0.5] [0. 0.5 0.5] Spacegroup: Ama2 (40) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.940427100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.118670375000000 3.603185865000000 c 0.000000000000000 -5.118670375000000 3.603185865000000 Atomic positions (fractional): 1 S 0.55342291069268 0.89823873922260 0.35171283192476 32.065 2 S 0.44657708930732 0.35171283192475 0.89823873922260 32.065 3 S 0.94657708930732 0.89823873922260 0.35171283192476 32.065 4 S 0.05342291069268 0.35171283192475 0.89823873922260 32.065 5 S 0.75000000000000 0.49804498751080 0.61908304758831 32.065 6 S 0.25000000000000 0.61908304758831 0.49804498751080 32.065 7 S 0.25000000000000 0.91033358018430 0.04589035948319 32.065 8 S 0.75000000000000 0.04589035948319 0.91033358018430 32.065 9 Sr 0.50000000000000 0.79181959049450 0.79181959049450 87.620 10 Sr 0.00000000000000 0.79181959049450 0.79181959049450 87.620 11 Sr 0.75000000000000 0.52315058933654 0.14040707768381 87.620 12 Sr 0.25000000000000 0.14040707768381 0.52315058933654 87.620 13 Sn 0.75000000000000 0.09635115045624 0.54193686447310 118.710 14 Sn 0.25000000000000 0.54193686447310 0.09635115045624 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.880854200000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.237340750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.412743460000000 Atomic positions (fractional): 1 S 0.27671145534634 0.77326295364892 0.06248789278684 32.065 > 1 2 S 0.77671145534634 0.77326295364892 0.06248789278684 32.065 > 1 3 S 0.27671145534634 0.77326295364892 0.56248789278684 32.065 > 1 4 S 0.77671145534634 0.77326295364892 0.56248789278684 32.065 > 1 5 S 0.22328854465366 0.22673704635108 0.06248789278684 32.065 > 5 6 S 0.72328854465366 0.22673704635108 0.06248789278684 32.065 > 5 7 S 0.22328854465366 0.22673704635108 0.56248789278684 32.065 > 5 8 S 0.72328854465366 0.22673704635108 0.56248789278684 32.065 > 5 9 S 0.47328854465366 0.77326295364892 0.06248789278684 32.065 > 9 10 S 0.97328854465366 0.77326295364892 0.06248789278684 32.065 > 9 11 S 0.47328854465366 0.77326295364892 0.56248789278684 32.065 > 9 12 S 0.97328854465366 0.77326295364892 0.56248789278684 32.065 > 9 13 S 0.02671145534634 0.22673704635108 0.06248789278684 32.065 > 13 14 S 0.52671145534634 0.22673704635108 0.06248789278684 32.065 > 13 15 S 0.02671145534634 0.22673704635108 0.56248789278684 32.065 > 13 16 S 0.52671145534634 0.22673704635108 0.56248789278684 32.065 > 13 17 S 0.37500000000000 0.43948096996125 0.02928200877478 32.065 > 17 18 S 0.87500000000000 0.43948096996125 0.02928200877478 32.065 > 17 19 S 0.37500000000000 0.43948096996125 0.52928200877478 32.065 > 17 20 S 0.87500000000000 0.43948096996125 0.52928200877478 32.065 > 17 21 S 0.12500000000000 0.56051903003875 0.02928200877478 32.065 > 21 22 S 0.62500000000000 0.56051903003875 0.02928200877478 32.065 > 21 23 S 0.12500000000000 0.56051903003875 0.52928200877478 32.065 > 21 24 S 0.62500000000000 0.56051903003875 0.52928200877478 32.065 > 21 25 S 0.12500000000000 0.93222161035055 0.48905598491687 32.065 > 25 26 S 0.62500000000000 0.93222161035055 0.48905598491687 32.065 > 25 27 S 0.12500000000000 0.93222161035055 0.98905598491687 32.065 > 25 28 S 0.62500000000000 0.93222161035055 0.98905598491687 32.065 > 25 29 S 0.37500000000000 0.06777838964945 0.48905598491687 32.065 > 29 30 S 0.87500000000000 0.06777838964945 0.48905598491687 32.065 > 29 31 S 0.37500000000000 0.06777838964945 0.98905598491687 32.065 > 29 32 S 0.87500000000000 0.06777838964945 0.98905598491687 32.065 > 29 33 S 0.27671145534634 0.27326295364892 0.31248789278684 32.065 > 1 34 S 0.77671145534634 0.27326295364892 0.31248789278684 32.065 > 1 35 S 0.27671145534634 0.27326295364892 0.81248789278684 32.065 > 1 36 S 0.77671145534634 0.27326295364892 0.81248789278684 32.065 > 1 37 S 0.22328854465366 0.72673704635108 0.31248789278684 32.065 > 5 38 S 0.72328854465366 0.72673704635108 0.31248789278684 32.065 > 5 39 S 0.22328854465366 0.72673704635108 0.81248789278684 32.065 > 5 40 S 0.72328854465366 0.72673704635108 0.81248789278684 32.065 > 5 41 S 0.47328854465366 0.27326295364892 0.31248789278684 32.065 > 9 42 S 0.97328854465366 0.27326295364892 0.31248789278684 32.065 > 9 43 S 0.47328854465366 0.27326295364892 0.81248789278684 32.065 > 9 44 S 0.97328854465366 0.27326295364892 0.81248789278684 32.065 > 9 45 S 0.02671145534634 0.72673704635108 0.31248789278684 32.065 > 13 46 S 0.52671145534634 0.72673704635108 0.31248789278684 32.065 > 13 47 S 0.02671145534634 0.72673704635108 0.81248789278684 32.065 > 13 48 S 0.52671145534634 0.72673704635108 0.81248789278684 32.065 > 13 49 S 0.37500000000000 0.93948096996125 0.27928200877478 32.065 > 17 50 S 0.87500000000000 0.93948096996125 0.27928200877478 32.065 > 17 51 S 0.37500000000000 0.93948096996125 0.77928200877478 32.065 > 17 52 S 0.87500000000000 0.93948096996125 0.77928200877478 32.065 > 17 53 S 0.12500000000000 0.06051903003875 0.27928200877478 32.065 > 21 54 S 0.62500000000000 0.06051903003875 0.27928200877478 32.065 > 21 55 S 0.12500000000000 0.06051903003875 0.77928200877478 32.065 > 21 56 S 0.62500000000000 0.06051903003875 0.77928200877478 32.065 > 21 57 S 0.12500000000000 0.43222161035055 0.23905598491687 32.065 > 25 58 S 0.62500000000000 0.43222161035055 0.23905598491687 32.065 > 25 59 S 0.12500000000000 0.43222161035055 0.73905598491687 32.065 > 25 60 S 0.62500000000000 0.43222161035055 0.73905598491687 32.065 > 25 61 S 0.37500000000000 0.56777838964945 0.23905598491687 32.065 > 29 62 S 0.87500000000000 0.56777838964945 0.23905598491687 32.065 > 29 63 S 0.37500000000000 0.56777838964945 0.73905598491687 32.065 > 29 64 S 0.87500000000000 0.56777838964945 0.73905598491687 32.065 > 29 65 Sr 0.25000000000000 0.50000000000000 0.14590979524725 87.620 > 65 66 Sr 0.75000000000000 0.50000000000000 0.14590979524725 87.620 > 65 67 Sr 0.25000000000000 0.50000000000000 0.64590979524725 87.620 > 65 68 Sr 0.75000000000000 0.50000000000000 0.64590979524725 87.620 > 65 69 Sr 0.00000000000000 0.50000000000000 0.14590979524725 87.620 > 69 70 Sr 0.50000000000000 0.50000000000000 0.14590979524725 87.620 > 69 71 Sr 0.00000000000000 0.50000000000000 0.64590979524725 87.620 > 69 72 Sr 0.50000000000000 0.50000000000000 0.64590979524725 87.620 > 69 73 Sr 0.37500000000000 0.69137175582636 0.41588941675509 87.620 > 73 74 Sr 0.87500000000000 0.69137175582636 0.41588941675509 87.620 > 73 75 Sr 0.37500000000000 0.69137175582636 0.91588941675509 87.620 > 73 76 Sr 0.87500000000000 0.69137175582636 0.91588941675509 87.620 > 73 77 Sr 0.12500000000000 0.30862824417364 0.41588941675509 87.620 > 77 78 Sr 0.62500000000000 0.30862824417364 0.41588941675509 87.620 > 77 79 Sr 0.12500000000000 0.30862824417364 0.91588941675509 87.620 > 77 80 Sr 0.62500000000000 0.30862824417364 0.91588941675509 87.620 > 77 81 Sr 0.25000000000000 0.00000000000000 0.39590979524725 87.620 > 65 82 Sr 0.75000000000000 0.00000000000000 0.39590979524725 87.620 > 65 83 Sr 0.25000000000000 0.00000000000000 0.89590979524725 87.620 > 65 84 Sr 0.75000000000000 0.00000000000000 0.89590979524725 87.620 > 65 85 Sr 0.00000000000000 0.00000000000000 0.39590979524725 87.620 > 69 86 Sr 0.50000000000000 0.00000000000000 0.39590979524725 87.620 > 69 87 Sr 0.00000000000000 0.00000000000000 0.89590979524725 87.620 > 69 88 Sr 0.50000000000000 0.00000000000000 0.89590979524725 87.620 > 69 89 Sr 0.37500000000000 0.19137175582636 0.16588941675509 87.620 > 73 90 Sr 0.87500000000000 0.19137175582636 0.16588941675509 87.620 > 73 91 Sr 0.37500000000000 0.19137175582636 0.66588941675509 87.620 > 73 92 Sr 0.87500000000000 0.19137175582636 0.66588941675509 87.620 > 73 93 Sr 0.12500000000000 0.80862824417364 0.16588941675509 87.620 > 77 94 Sr 0.62500000000000 0.80862824417364 0.16588941675509 87.620 > 77 95 Sr 0.12500000000000 0.80862824417364 0.66588941675509 87.620 > 77 96 Sr 0.62500000000000 0.80862824417364 0.66588941675509 87.620 > 77 97 Sn 0.37500000000000 0.27720714299157 0.40957200373233 118.710 > 97 98 Sn 0.87500000000000 0.27720714299157 0.40957200373233 118.710 > 97 99 Sn 0.37500000000000 0.27720714299157 0.90957200373233 118.710 > 97 100 Sn 0.87500000000000 0.27720714299157 0.90957200373233 118.710 > 97 101 Sn 0.12500000000000 0.72279285700843 0.40957200373233 118.710 > 101 102 Sn 0.62500000000000 0.72279285700843 0.40957200373233 118.710 > 101 103 Sn 0.12500000000000 0.72279285700843 0.90957200373233 118.710 > 101 104 Sn 0.62500000000000 0.72279285700843 0.90957200373233 118.710 > 101 105 Sn 0.37500000000000 0.77720714299157 0.15957200373234 118.710 > 97 106 Sn 0.87500000000000 0.77720714299157 0.15957200373234 118.710 > 97 107 Sn 0.37500000000000 0.77720714299157 0.65957200373234 118.710 > 97 108 Sn 0.87500000000000 0.77720714299157 0.65957200373234 118.710 > 97 109 Sn 0.12500000000000 0.22279285700843 0.15957200373234 118.710 > 101 110 Sn 0.62500000000000 0.22279285700843 0.15957200373234 118.710 > 101 111 Sn 0.12500000000000 0.22279285700843 0.65957200373234 118.710 > 101 112 Sn 0.62500000000000 0.22279285700843 0.65957200373234 118.710 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5041126 0.0000000 0.0000000 0.0000000 5.3187443 0.0000000 0.0000000 0.0000000 5.7908205 -------------------------- Born effective charges -------------------------- 1 S -2.2034881 -0.0748083 -0.1060406 -0.0124767 -1.6324963 0.2511152 -0.0437982 0.1456986 -2.1292656 2 S -2.2034881 -0.0748083 0.1060406 -0.0124767 -1.6324963 -0.2511152 0.0437982 -0.1456986 -2.1292656 3 S -2.2034881 0.0748083 0.1060406 0.0124767 -1.6324963 0.2511152 0.0437982 0.1456986 -2.1292656 4 S -2.2034881 0.0748083 -0.1060406 0.0124767 -1.6324963 -0.2511152 -0.0437982 -0.1456986 -2.1292656 5 S -1.7240088 0.0000000 0.0000000 0.0000000 -2.2289380 -0.1132271 0.0000000 -0.0892590 -1.8073770 6 S -1.7240088 0.0000000 0.0000000 0.0000000 -2.2289380 0.1132271 0.0000000 0.0892590 -1.8073770 7 S -1.9255108 0.0000000 0.0000000 0.0000000 -2.2367821 0.1679153 0.0000000 0.1630995 -2.3875231 8 S -1.9255108 0.0000000 0.0000000 0.0000000 -2.2367821 -0.1679153 0.0000000 -0.1630995 -2.3875231 9 Sr 2.7752185 0.3288397 0.0000000 0.1175787 2.5582005 0.0000000 0.0000000 0.0000000 2.2114492 10 Sr 2.7752185 -0.3288397 0.0000000 -0.1175787 2.5582005 0.0000000 0.0000000 0.0000000 2.2114492 11 Sr 2.2901866 0.0000000 0.0000000 0.0000000 2.2624622 -0.2425563 0.0000000 0.1220622 3.1155197 12 Sr 2.2901866 0.0000000 0.0000000 0.0000000 2.2624622 0.2425563 0.0000000 -0.1220622 3.1155197 13 Sn 2.9910907 0.0000000 0.0000000 0.0000000 2.9100498 -0.0047729 0.0000000 0.2268407 3.1264624 14 Sn 2.9910907 0.0000000 0.0000000 0.0000000 2.9100498 0.0047729 0.0000000 -0.2268407 3.1264624 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 ... [ 5 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: 0.58, Number of G-points: 291, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 63 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 1.206 ( 0.000 0.000 -0.000) 0.000 1.748 ( 0.000 0.000 -0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 2.314 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.795 ( 0.000 0.000 0.000) 0.000 2.931 ( 0.000 0.000 0.000) 0.000 3.168 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 -0.000) 0.000 4.007 ( 0.000 0.000 0.000) 0.000 4.063 ( 0.000 0.000 0.000) 0.000 4.233 ( 0.000 0.000 0.000) 0.000 4.391 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.561 ( 0.000 0.000 -0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 4.676 ( 0.000 0.000 0.000) 0.000 4.986 ( 0.000 0.000 0.000) 0.000 5.010 ( 0.000 0.000 -0.000) 0.000 5.074 ( 0.000 0.000 0.000) 0.000 5.419 ( 0.000 0.000 0.000) 0.000 5.508 ( 0.000 0.000 -0.000) 0.000 5.787 ( 0.000 0.000 0.000) 0.000 5.975 ( 0.000 0.000 -0.000) 0.000 6.843 ( 0.000 0.000 0.000) 0.000 6.916 ( 0.000 0.000 0.000) 0.000 7.603 ( 0.000 0.000 0.000) 0.000 7.752 ( 0.000 0.000 0.000) 0.000 9.167 ( 0.000 0.000 0.000) 0.000 9.192 ( 0.000 0.000 0.000) 0.000 9.668 ( 0.000 0.000 -0.000) 0.000 9.963 ( 0.000 0.000 -0.000) 0.000 10.121 ( 0.000 0.000 -0.000) 0.000 10.398 ( 0.000 0.000 0.000) 0.000 10.506 ( 0.000 0.000 0.000) 0.000 10.572 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( 20.113 0.000 0.000) 20.113 0.465 ( 22.929 0.000 0.000) 22.929 0.753 ( 34.537 0.000 0.000) 34.537 1.186 ( -2.584 0.000 0.000) 2.584 1.664 ( -13.818 0.000 0.000) 13.818 1.744 ( -7.377 0.000 0.000) 7.377 1.992 ( 3.525 0.000 0.000) 3.525 2.034 ( 6.278 0.000 0.000) 6.278 2.304 ( -0.626 0.000 0.000) 0.626 2.447 ( 1.278 0.000 0.000) 1.278 2.511 ( -3.337 0.000 0.000) 3.337 2.810 ( -2.717 0.000 0.000) 2.717 2.909 ( 0.220 0.000 0.000) 0.220 3.145 ( -2.353 0.000 0.000) 2.353 3.425 ( 3.645 0.000 0.000) 3.645 3.977 ( -8.711 0.000 0.000) 8.711 4.042 ( 3.318 0.000 0.000) 3.318 4.265 ( 2.880 0.000 0.000) 2.880 4.367 ( -5.857 0.000 0.000) 5.857 4.399 ( -1.252 0.000 0.000) 1.252 4.555 ( -0.447 0.000 0.000) 0.447 4.615 ( -2.319 0.000 0.000) 2.319 4.755 ( 3.988 0.000 0.000) 3.988 4.962 ( -2.253 0.000 0.000) 2.253 5.002 ( -0.294 0.000 0.000) 0.294 5.132 ( -3.358 0.000 0.000) 3.358 5.563 ( 4.604 0.000 0.000) 4.604 5.683 ( 2.116 0.000 0.000) 2.116 5.773 ( -1.413 0.000 0.000) 1.413 5.933 ( -3.689 0.000 0.000) 3.689 6.990 ( 13.088 0.000 0.000) 13.088 7.605 ( 0.119 0.000 0.000) 0.119 7.739 ( -1.217 0.000 0.000) 1.217 7.863 ( -6.740 0.000 0.000) 6.740 9.170 ( 0.201 0.000 0.000) 0.201 9.189 ( -0.256 0.000 0.000) 0.256 9.685 ( 1.688 0.000 0.000) 1.688 9.911 ( -4.385 0.000 0.000) 4.385 10.447 ( 3.920 0.000 0.000) 3.920 10.518 ( 1.377 0.000 0.000) 1.377 10.564 ( -0.793 0.000 0.000) 0.793 10.708 ( -1.727 0.000 0.000) 1.727 ======================= Grid point 2 (3/63) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 16.820 0.000 0.000) 16.820 0.916 ( 21.509 0.000 0.000) 21.509 1.069 ( -9.581 0.000 0.000) 9.581 1.311 ( 6.598 0.000 0.000) 6.598 1.341 ( -5.088 0.000 0.000) 5.088 1.590 ( -8.571 0.000 0.000) 8.571 2.066 ( 4.191 0.000 0.000) 4.191 2.114 ( 0.777 0.000 0.000) 0.777 2.311 ( 2.141 0.000 0.000) 2.141 2.407 ( -6.312 0.000 0.000) 6.312 2.523 ( 6.437 0.000 0.000) 6.437 2.683 ( -8.328 0.000 0.000) 8.328 2.971 ( 4.740 0.000 0.000) 4.740 3.072 ( -4.709 0.000 0.000) 4.709 3.537 ( 7.817 0.000 0.000) 7.817 3.745 ( -12.418 0.000 0.000) 12.418 4.129 ( 5.055 0.000 0.000) 5.055 4.239 ( -5.898 0.000 0.000) 5.898 4.332 ( 3.315 0.000 0.000) 3.315 4.382 ( -1.441 0.000 0.000) 1.441 4.550 ( 0.201 0.000 0.000) 0.201 4.571 ( -1.837 0.000 0.000) 1.837 4.831 ( 3.661 0.000 0.000) 3.661 4.903 ( -3.431 0.000 0.000) 3.431 5.014 ( 1.593 0.000 0.000) 1.593 5.063 ( -3.153 0.000 0.000) 3.153 5.659 ( 4.387 0.000 0.000) 4.387 5.731 ( -2.798 0.000 0.000) 2.798 5.748 ( 4.245 0.000 0.000) 4.245 5.844 ( -4.923 0.000 0.000) 4.923 7.298 ( 15.941 0.000 0.000) 15.941 7.563 ( -7.614 0.000 0.000) 7.614 7.710 ( -1.402 0.000 0.000) 1.402 7.716 ( -4.261 0.000 0.000) 4.261 9.175 ( 0.348 0.000 0.000) 0.348 9.183 ( -0.383 0.000 0.000) 0.383 9.735 ( 3.302 0.000 0.000) 3.302 9.816 ( -4.619 0.000 0.000) 4.619 10.510 ( 1.999 0.000 0.000) 1.999 10.542 ( -1.334 0.000 0.000) 1.334 10.576 ( 4.124 0.000 0.000) 4.124 10.655 ( -3.420 0.000 0.000) 3.420 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 0.000 17.028 12.386) 21.056 0.499 ( 0.000 17.629 15.236) 23.300 0.865 ( 0.000 11.551 38.443) 40.141 1.161 ( 0.000 -5.419 -1.144) 5.538 1.760 ( 0.000 1.953 -0.520) 2.021 1.847 ( 0.000 -9.468 3.541) 10.109 1.887 ( 0.000 0.081 2.263) 2.264 1.981 ( 0.000 -0.359 7.315) 7.324 2.259 ( 0.000 -8.561 -0.531) 8.577 2.540 ( 0.000 -0.610 -0.091) 0.617 2.563 ( 0.000 9.818 -3.050) 10.281 2.797 ( 0.000 1.344 -1.083) 1.726 2.955 ( 0.000 -3.834 1.249) 4.032 3.233 ( 0.000 9.290 -3.576) 9.955 3.363 ( 0.000 -0.419 0.352) 0.547 3.939 ( 0.000 -3.139 -8.683) 9.233 4.008 ( 0.000 2.298 -8.555) 8.858 4.204 ( 0.000 -4.417 -0.032) 4.417 4.398 ( 0.000 2.223 -0.868) 2.386 4.471 ( 0.000 2.060 -0.775) 2.201 4.582 ( 0.000 0.698 1.298) 1.474 4.684 ( 0.000 -0.482 2.201) 2.254 4.714 ( 0.000 0.321 -0.864) 0.922 5.053 ( 0.000 7.095 -1.950) 7.359 5.065 ( 0.000 0.354 -1.289) 1.337 5.147 ( 0.000 14.922 -3.928) 15.430 5.442 ( 0.000 1.599 1.352) 2.094 5.785 ( 0.000 0.622 -0.792) 1.007 5.947 ( 0.000 -2.156 1.528) 2.642 6.207 ( 0.000 0.333 2.708) 2.728 6.829 ( 0.000 -0.891 -0.884) 1.255 6.927 ( 0.000 0.795 0.554) 0.969 7.734 ( 0.000 -4.281 3.737) 5.682 8.306 ( 0.000 -15.139 6.141) 16.337 9.179 ( 0.000 -0.269 0.526) 0.590 9.343 ( 0.000 6.440 -2.683) 6.977 9.720 ( 0.000 -1.726 2.424) 2.976 9.988 ( 0.000 4.503 -6.011) 7.511 10.123 ( 0.000 -0.024 0.274) 0.275 10.376 ( 0.000 -0.575 -2.016) 2.096 10.521 ( 0.000 1.510 -0.568) 1.613 10.863 ( 0.000 -6.951 3.618) 7.836 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.20 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 11.279 7.938 10.874) 17.563 0.662 ( 13.213 11.131 11.079) 20.524 1.117 ( 16.208 7.189 16.900) 24.495 1.169 ( 2.309 -0.451 4.693) 5.249 1.683 ( -9.871 -1.324 4.940) 11.117 1.796 ( -5.545 -0.650 4.440) 7.133 1.902 ( 6.169 -7.160 1.182) 9.525 2.056 ( 3.894 -3.330 4.606) 6.889 2.256 ( 1.104 -6.799 0.955) 6.954 2.510 ( -2.568 1.997 -0.592) 3.307 2.540 ( -1.775 5.942 0.197) 6.205 2.811 ( -1.400 1.547 -1.983) 2.878 2.924 ( -0.693 -2.525 2.712) 3.769 3.199 ( -3.001 7.974 -1.441) 8.641 3.414 ( 4.526 -0.198 -0.118) 4.532 3.921 ( -6.012 -0.631 -7.826) 9.889 3.969 ( 1.350 0.239 -6.883) 7.018 4.233 ( 2.406 -4.062 -0.382) 4.737 4.357 ( -6.667 0.994 -0.696) 6.776 4.411 ( -0.980 2.992 -0.873) 3.267 4.569 ( -0.873 -0.137 1.756) 1.966 4.650 ( -2.606 -0.199 2.643) 3.717 4.763 ( 3.539 0.282 0.357) 3.568 5.000 ( -3.269 5.223 -1.232) 6.284 5.061 ( -2.108 4.833 1.307) 5.432 5.126 ( -0.918 4.858 -2.142) 5.388 5.508 ( 5.347 2.330 -1.442) 6.008 5.771 ( -1.480 0.712 -0.556) 1.734 5.881 ( -5.245 -2.426 6.941) 9.032 5.996 ( -7.091 5.734 6.092) 10.967 6.959 ( 11.155 -1.233 -2.401) 11.477 7.209 ( 12.535 -3.762 -14.481) 19.519 7.731 ( -0.222 -3.892 3.684) 5.363 8.139 ( -11.985 -4.702 9.318) 15.892 9.179 ( 0.028 0.014 0.359) 0.360 9.273 ( -3.277 6.381 1.937) 7.431 9.701 ( 0.453 0.180 1.439) 1.519 9.905 ( -4.654 1.245 -1.785) 5.137 10.329 ( 8.742 -3.809 -7.794) 12.316 10.425 ( 4.125 -0.135 -3.313) 5.292 10.529 ( 0.885 0.761 -0.132) 1.175 10.795 ( -4.983 -3.101 4.118) 7.169 ======================= Grid point 7 (6/63) ======================= q-point: ( 0.40 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 11.447 0.091 2.031) 11.626 0.942 ( 10.123 2.511 1.691) 10.566 1.127 ( 0.795 3.493 5.616) 6.661 1.328 ( -8.733 2.429 1.659) 9.215 1.545 ( 4.697 1.572 14.371) 15.201 1.686 ( -5.148 0.388 8.368) 9.832 2.045 ( 6.316 -5.611 3.754) 9.245 2.103 ( 1.189 -6.698 3.709) 7.748 2.302 ( 3.036 -3.642 2.066) 5.172 2.431 ( -5.754 0.828 1.408) 5.982 2.553 ( 4.775 3.641 1.234) 6.130 2.698 ( -7.835 1.581 0.075) 7.994 2.971 ( 3.480 0.220 -0.504) 3.524 3.122 ( -3.935 6.711 0.995) 7.843 3.536 ( 7.556 -0.113 -0.924) 7.613 3.737 ( -10.282 0.807 -2.543) 10.623 4.048 ( 5.320 -0.944 -6.962) 8.813 4.183 ( -6.798 -0.654 -3.948) 7.888 4.322 ( 3.100 -0.429 -1.257) 3.373 4.390 ( -1.696 2.234 -0.500) 2.849 4.557 ( -0.225 -1.735 1.796) 2.507 4.598 ( -1.877 -0.547 3.161) 3.717 4.839 ( 3.970 1.042 0.357) 4.120 4.922 ( -4.204 3.092 -0.205) 5.223 5.043 ( 0.370 2.559 0.180) 2.592 5.098 ( -1.538 4.196 1.495) 4.712 5.624 ( 5.704 1.972 -2.596) 6.570 5.722 ( -3.622 1.395 -1.571) 4.187 5.817 ( -1.144 -1.560 4.279) 4.696 5.915 ( -2.002 4.956 5.054) 7.356 7.198 ( 10.350 -2.937 -6.641) 12.644 7.329 ( 0.237 -2.888 -12.840) 13.163 7.732 ( 0.439 -4.610 5.246) 6.997 7.927 ( -7.443 2.550 8.431) 11.531 9.181 ( 0.061 0.332 0.034) 0.340 9.236 ( -0.726 4.383 2.497) 5.096 9.737 ( 2.798 0.192 -0.009) 2.805 9.813 ( -4.247 0.607 -0.686) 4.344 10.424 ( 1.835 -3.316 -5.043) 6.308 10.493 ( 1.507 1.846 -5.573) 6.061 10.569 ( 3.133 -3.055 1.560) 4.646 10.699 ( -4.049 0.164 2.401) 4.710 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 0.000 11.630 7.010) 13.579 0.927 ( 0.000 14.753 9.804) 17.714 1.072 ( 0.000 -4.338 1.281) 4.523 1.493 ( 0.000 1.637 15.271) 15.359 1.769 ( 0.000 -0.490 0.600) 0.775 1.783 ( 0.000 -14.622 11.913) 18.861 1.952 ( 0.000 3.192 2.499) 4.054 2.113 ( 0.000 -2.131 9.428) 9.666 2.272 ( 0.000 2.868 9.992) 10.396 2.524 ( 0.000 -1.335 -0.490) 1.422 2.633 ( 0.000 5.837 -0.205) 5.841 2.777 ( 0.000 0.266 -2.460) 2.474 2.890 ( 0.000 -5.658 -1.025) 5.750 3.298 ( 0.000 7.641 -3.473) 8.393 3.370 ( 0.000 0.042 0.699) 0.700 3.707 ( 0.000 -2.437 -10.817) 11.088 3.864 ( 0.000 5.029 -13.298) 14.217 4.139 ( 0.000 -5.204 -0.178) 5.207 4.414 ( 0.000 2.471 -0.643) 2.553 4.514 ( 0.000 2.448 2.423) 3.445 4.624 ( 0.000 -0.030 3.094) 3.094 4.731 ( 0.000 0.039 2.208) 2.208 4.736 ( 0.000 -0.321 4.328) 4.340 5.037 ( 0.000 0.538 -2.617) 2.672 5.070 ( 0.000 5.154 -3.780) 6.392 5.280 ( 0.000 10.603 -0.664) 10.624 5.494 ( 0.000 1.815 1.929) 2.649 5.773 ( 0.000 0.820 -1.692) 1.880 5.956 ( 0.000 1.088 0.498) 1.197 6.254 ( 0.000 -1.121 2.729) 2.950 6.796 ( 0.000 -1.253 -1.323) 1.823 6.950 ( 0.000 1.035 0.758) 1.283 7.747 ( 0.000 -2.603 2.476) 3.592 8.191 ( 0.000 -8.343 -2.542) 8.722 9.187 ( 0.000 0.388 0.176) 0.426 9.386 ( 0.000 4.014 0.029) 4.014 9.749 ( 0.000 -0.122 2.114) 2.117 9.926 ( 0.000 1.462 -4.837) 5.053 10.131 ( 0.000 0.034 0.745) 0.746 10.321 ( 0.000 -0.845 -3.127) 3.239 10.532 ( 0.000 0.880 0.216) 0.906 10.833 ( 0.000 -3.907 0.714) 3.972 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 4.985 10.345 10.877) 15.817 0.935 ( 1.790 4.534 4.669) 6.749 1.158 ( 6.920 2.475 4.647) 8.695 1.470 ( -2.223 1.226 6.336) 6.826 1.729 ( -1.717 -13.167 4.563) 14.041 1.880 ( -4.594 0.954 5.325) 7.097 1.923 ( 9.526 -1.814 10.180) 14.059 2.125 ( 0.370 -1.064 8.552) 8.626 2.300 ( 1.816 1.599 9.280) 9.590 2.512 ( -0.657 0.492 -0.113) 0.829 2.610 ( -1.390 3.689 0.472) 3.971 2.763 ( -1.194 -1.205 -1.944) 2.580 2.937 ( 3.714 -1.371 1.372) 4.190 3.273 ( -2.205 7.074 -1.916) 7.654 3.395 ( 2.178 -0.368 -2.924) 3.664 3.711 ( -1.420 -1.674 -11.103) 11.318 3.852 ( 1.051 4.288 -10.033) 10.961 4.171 ( 2.762 -4.308 -0.533) 5.145 4.384 ( -5.735 1.205 1.768) 6.121 4.449 ( -2.727 3.583 0.978) 4.608 4.603 ( -1.566 -0.052 2.233) 2.728 4.693 ( -2.286 -0.579 2.809) 3.667 4.797 ( 3.533 0.283 3.204) 4.778 5.008 ( -1.942 2.253 -2.746) 4.048 5.082 ( -0.307 3.511 -3.041) 4.655 5.224 ( -3.020 8.374 1.076) 8.967 5.541 ( 3.706 2.723 0.834) 4.674 5.768 ( -0.916 1.346 -1.181) 2.011 5.922 ( -2.906 0.260 1.759) 3.407 6.153 ( -6.809 1.545 4.956) 8.562 6.887 ( 7.905 -1.924 -3.296) 8.778 7.041 ( 6.112 -0.764 -4.028) 7.360 7.747 ( 0.085 -2.833 2.673) 3.896 8.122 ( -5.985 -5.846 -1.438) 8.489 9.186 ( -0.002 0.451 0.115) 0.466 9.365 ( -1.615 4.456 1.275) 4.908 9.731 ( -0.801 0.258 1.461) 1.686 9.877 ( -3.578 1.057 -2.812) 4.672 10.222 ( 6.293 -1.168 -2.060) 6.724 10.356 ( 2.783 -0.844 -3.733) 4.733 10.540 ( 0.814 0.441 0.466) 1.037 10.794 ( -3.454 -2.812 0.755) 4.518 ======================= Grid point 12 (9/63) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 0.527 1.468 9.956) 10.078 1.027 ( 4.924 3.940 3.973) 7.453 1.296 ( 5.329 2.826 4.703) 7.649 1.397 ( -4.208 -0.364 4.307) 6.033 1.696 ( -1.354 -2.923 5.751) 6.591 1.804 ( -2.287 -4.597 5.783) 7.733 2.065 ( 2.581 -3.589 5.390) 6.971 2.175 ( 3.259 -1.133 10.049) 10.625 2.329 ( 3.895 -2.471 4.387) 6.366 2.465 ( -5.699 0.186 2.407) 6.189 2.620 ( 2.285 1.939 1.541) 3.370 2.747 ( -0.323 4.258 3.933) 5.805 3.001 ( 2.110 1.502 2.720) 3.756 3.220 ( -2.328 5.875 -0.134) 6.320 3.463 ( 4.600 -0.925 -7.385) 8.750 3.613 ( -6.502 -0.039 -11.812) 13.484 3.960 ( 8.499 2.283 -3.472) 9.461 4.152 ( -8.780 0.442 1.249) 8.879 4.284 ( 1.311 -0.187 -2.138) 2.515 4.416 ( -1.762 2.667 -0.237) 3.205 4.572 ( -1.133 -1.233 2.187) 2.754 4.651 ( -1.306 -1.301 3.984) 4.390 4.871 ( 3.892 1.632 1.071) 4.354 4.953 ( -3.751 3.054 -0.885) 4.917 5.064 ( -0.420 2.339 -1.133) 2.633 5.202 ( -0.079 6.202 2.294) 6.613 5.624 ( 4.131 2.494 -1.247) 4.984 5.723 ( -3.298 2.628 -0.520) 4.250 5.868 ( -1.686 -0.922 3.637) 4.113 6.058 ( -2.258 3.717 3.768) 5.755 7.050 ( 6.678 -2.938 -6.696) 9.903 7.117 ( 0.623 -2.140 -6.953) 7.302 7.754 ( 0.515 -4.250 3.512) 5.538 8.001 ( -4.402 -1.285 -0.116) 4.587 9.186 ( 0.004 0.547 0.007) 0.547 9.339 ( -0.735 4.569 2.397) 5.212 9.734 ( 0.820 -0.141 -0.533) 0.988 9.812 ( -2.426 1.174 -0.610) 2.764 10.319 ( 2.656 -1.889 -3.000) 4.430 10.402 ( 1.256 -0.342 -5.103) 5.267 10.569 ( 1.833 -1.594 1.463) 2.835 10.718 ( -3.206 -0.523 0.233) 3.257 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 0.000 -4.082 -2.009) 4.549 1.070 ( 0.000 -1.799 -5.070) 5.380 1.230 ( 0.000 9.071 6.352) 11.073 1.544 ( 0.000 0.081 6.897) 6.898 1.769 ( 0.000 -3.141 1.877) 3.659 1.869 ( 0.000 -5.554 3.766) 6.711 2.034 ( 0.000 4.148 1.343) 4.360 2.365 ( 0.000 0.079 16.796) 16.796 2.485 ( 0.000 -2.003 -1.543) 2.528 2.545 ( 0.000 6.020 9.421) 11.180 2.706 ( 0.000 1.220 5.043) 5.188 2.732 ( 0.000 -0.544 -1.942) 2.017 2.849 ( 0.000 -3.562 4.809) 5.985 3.182 ( 0.000 0.345 -14.243) 14.248 3.384 ( 0.000 0.307 0.538) 0.619 3.591 ( 0.000 0.940 -5.950) 6.024 3.701 ( 0.000 5.933 -9.489) 11.192 4.083 ( 0.000 -3.238 -0.099) 3.240 4.433 ( 0.000 1.583 -0.128) 1.588 4.582 ( 0.000 2.028 1.478) 2.509 4.675 ( 0.000 -1.292 2.956) 3.226 4.787 ( 0.000 1.403 2.760) 3.096 4.820 ( 0.000 -0.164 5.406) 5.409 4.986 ( 0.000 0.509 -3.967) 3.999 5.067 ( 0.000 2.258 -1.259) 2.585 5.353 ( 0.000 5.969 -2.588) 6.506 5.546 ( 0.000 1.067 1.736) 2.037 5.748 ( 0.000 0.513 -1.945) 2.012 5.992 ( 0.000 2.274 0.974) 2.474 6.271 ( 0.000 -1.901 1.540) 2.447 6.761 ( 0.000 -0.895 -0.956) 1.309 6.973 ( 0.000 0.688 0.513) 0.858 7.754 ( 0.000 -1.382 1.166) 1.809 8.042 ( 0.000 -4.904 -4.141) 6.418 9.193 ( 0.000 0.327 0.068) 0.334 9.431 ( 0.000 2.228 0.507) 2.285 9.779 ( 0.000 -0.213 1.099) 1.120 9.873 ( 0.000 1.040 -2.621) 2.819 10.152 ( 0.000 0.209 1.436) 1.451 10.255 ( 0.000 -0.760 -3.068) 3.161 10.547 ( 0.000 0.537 0.381) 0.658 10.799 ( 0.000 -2.184 -0.142) 2.188 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.20 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 6.658 -2.848 -0.428) 7.254 1.095 ( 3.165 -1.470 -3.266) 4.780 1.261 ( 1.448 4.490 5.580) 7.307 1.548 ( -1.375 1.762 4.450) 4.980 1.700 ( -0.717 -4.528 6.117) 7.644 1.945 ( -1.354 0.504 2.401) 2.803 2.021 ( 4.366 -0.461 1.339) 4.590 2.336 ( -1.700 -0.134 10.382) 10.521 2.441 ( -5.217 -1.612 4.323) 6.964 2.576 ( 0.056 2.806 4.770) 5.534 2.685 ( 2.472 1.841 6.817) 7.481 2.784 ( 4.027 -0.240 5.087) 6.492 2.935 ( 6.367 -1.299 0.883) 6.558 3.165 ( -1.270 0.292 -15.233) 15.288 3.366 ( -1.656 1.809 -0.821) 2.586 3.546 ( -4.497 1.028 -8.772) 9.911 3.770 ( 6.923 4.101 -4.273) 9.111 4.119 ( 3.211 -2.650 -0.425) 4.186 4.424 ( -2.206 0.955 1.021) 2.612 4.524 ( -5.823 2.692 2.160) 6.769 4.640 ( -2.552 -0.486 2.171) 3.386 4.734 ( -2.225 0.067 2.120) 3.074 4.860 ( 1.308 0.235 2.856) 3.150 4.979 ( 0.150 0.631 -2.043) 2.144 5.068 ( -0.293 2.339 -2.387) 3.355 5.320 ( -1.704 5.086 0.331) 5.374 5.582 ( 2.595 1.570 0.442) 3.065 5.764 ( 0.986 1.023 -1.022) 1.750 5.963 ( -2.452 1.717 1.463) 3.331 6.210 ( -5.053 -0.868 1.702) 5.402 6.816 ( 4.844 -1.451 -2.085) 5.470 7.000 ( 2.010 0.143 -1.020) 2.258 7.753 ( -0.027 -1.597 1.228) 2.015 8.004 ( -3.328 -4.051 -3.753) 6.447 9.193 ( -0.026 0.349 0.041) 0.352 9.427 ( -0.415 2.452 0.851) 2.628 9.749 ( -2.130 -0.122 0.404) 2.171 9.849 ( -1.821 0.929 -1.517) 2.545 10.203 ( 4.035 -0.202 0.430) 4.063 10.285 ( 2.399 -0.726 -3.052) 3.949 10.553 ( 0.650 0.319 0.437) 0.846 10.769 ( -2.766 -1.747 -0.187) 3.277 ======================= Grid point 17 (12/63) ======================= q-point: ( 0.40 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 6.121 0.107 0.121) 6.123 1.151 ( -1.198 0.114 1.934) 2.278 1.285 ( 3.190 -3.052 4.879) 6.580 1.460 ( -5.455 -3.016 2.960) 6.900 1.766 ( 4.480 -0.404 5.065) 6.774 1.898 ( -2.210 5.334 4.763) 7.485 2.122 ( 5.050 -1.372 2.979) 6.022 2.273 ( -6.848 -2.695 3.007) 7.950 2.378 ( 1.991 -0.603 2.570) 3.306 2.534 ( -2.917 -0.796 9.983) 10.431 2.743 ( 1.940 0.314 9.116) 9.326 2.882 ( 3.588 2.729 4.535) 6.394 3.052 ( 4.373 -0.191 0.180) 4.381 3.146 ( -0.682 1.467 -15.888) 15.970 3.342 ( 0.280 2.651 -5.722) 6.313 3.434 ( -5.534 1.025 -5.615) 7.951 3.955 ( 10.209 2.089 -0.812) 10.452 4.181 ( 0.450 -0.598 0.324) 0.815 4.279 ( -8.344 1.196 1.468) 8.556 4.433 ( -2.799 1.695 -1.171) 3.476 4.605 ( -0.799 -0.151 2.304) 2.444 4.704 ( -0.772 -1.485 4.001) 4.337 4.888 ( 1.507 1.926 -2.136) 3.247 4.976 ( -0.927 1.366 0.668) 1.780 5.064 ( 0.193 1.278 -1.233) 1.786 5.309 ( 0.126 4.227 2.206) 4.770 5.626 ( 1.425 1.358 -1.245) 2.330 5.769 ( -0.332 2.797 1.290) 3.098 5.918 ( -1.464 0.054 2.478) 2.879 6.119 ( -2.804 0.711 0.439) 2.926 6.914 ( 3.645 -2.460 -3.971) 5.925 7.026 ( 0.329 -0.419 -2.706) 2.758 7.755 ( 0.148 -2.358 1.455) 2.775 7.938 ( -2.315 -2.211 -3.125) 4.474 9.193 ( -0.012 0.385 -0.002) 0.385 9.418 ( -0.307 2.732 1.365) 3.069 9.718 ( -0.793 -0.278 -0.772) 1.141 9.819 ( -0.878 0.929 -0.181) 1.291 10.272 ( 2.118 -0.648 -0.792) 2.353 10.325 ( 1.121 -0.538 -2.839) 3.100 10.576 ( 1.365 -0.587 0.735) 1.657 10.706 ( -2.648 -0.643 -0.472) 2.765 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 0.000 0.000 0.000) 0.000 0.956 ( 0.000 0.000 0.000) 0.000 1.354 ( 0.000 0.000 0.000) 0.000 1.677 ( 0.000 0.000 -0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 -0.000 0.000) 0.000 2.515 ( 0.000 0.000 0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.823 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 3.022 ( 0.000 0.000 0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 3.481 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 4.062 ( 0.000 0.000 0.000) 0.000 4.443 ( 0.000 0.000 0.000) 0.000 4.607 ( 0.000 0.000 0.000) 0.000 4.691 ( 0.000 0.000 0.000) 0.000 4.824 ( 0.000 0.000 0.000) 0.000 4.904 ( 0.000 0.000 -0.000) 0.000 4.918 ( 0.000 0.000 0.000) 0.000 5.078 ( 0.000 0.000 0.000) 0.000 5.359 ( 0.000 0.000 0.000) 0.000 5.570 ( 0.000 0.000 0.000) 0.000 5.730 ( 0.000 0.000 0.000) 0.000 6.020 ( 0.000 0.000 0.000) 0.000 6.270 ( 0.000 0.000 0.000) 0.000 6.746 ( 0.000 0.000 0.000) 0.000 6.982 ( 0.000 0.000 0.000) 0.000 7.756 ( 0.000 0.000 0.000) 0.000 7.968 ( 0.000 0.000 0.000) 0.000 9.196 ( 0.000 0.000 0.000) 0.000 9.451 ( 0.000 0.000 0.000) 0.000 9.783 ( 0.000 0.000 0.000) 0.000 9.861 ( 0.000 0.000 0.000) 0.000 10.177 ( 0.000 0.000 0.000) 0.000 10.211 ( 0.000 0.000 0.000) 0.000 10.555 ( 0.000 0.000 0.000) 0.000 10.783 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 22 (14/63) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 8.007 0.000 0.000) 8.007 0.988 ( 4.272 0.000 0.000) 4.272 1.378 ( 1.526 0.000 0.000) 1.526 1.590 ( -7.057 -0.000 0.000) 7.057 1.760 ( 3.323 0.000 0.000) 3.323 1.969 ( 7.883 0.000 0.000) 7.883 2.016 ( -3.459 0.000 0.000) 3.459 2.378 ( -3.742 -0.000 -0.000) 3.742 2.491 ( -5.462 0.000 0.000) 5.462 2.729 ( 2.917 0.000 0.000) 2.917 2.764 ( 6.340 0.000 0.000) 6.340 2.841 ( 0.665 0.000 0.000) 0.665 2.907 ( 2.998 0.000 0.000) 2.998 2.997 ( -1.265 0.000 0.000) 1.265 3.350 ( -3.039 0.000 0.000) 3.039 3.467 ( -1.955 0.000 0.000) 1.955 3.769 ( 7.559 0.000 0.000) 7.559 4.098 ( 3.247 0.000 0.000) 3.247 4.439 ( -1.217 0.000 0.000) 1.217 4.561 ( -6.098 0.000 0.000) 6.098 4.658 ( -2.886 0.000 -0.000) 2.886 4.756 ( -2.522 0.000 0.000) 2.522 4.884 ( -1.997 0.000 0.000) 1.997 4.965 ( 3.105 0.000 0.000) 3.105 5.063 ( -1.006 0.000 0.000) 1.006 5.356 ( -0.041 0.000 0.000) 0.041 5.594 ( 1.750 0.000 0.000) 1.750 5.760 ( 2.372 0.000 0.000) 2.372 5.993 ( -2.418 0.000 0.000) 2.418 6.214 ( -4.880 0.000 0.000) 4.880 6.788 ( 3.730 0.000 0.000) 3.730 6.994 ( 0.801 0.000 0.000) 0.801 7.754 ( -0.127 0.000 0.000) 0.127 7.939 ( -2.571 0.000 0.000) 2.571 9.196 ( -0.036 0.000 0.000) 0.036 9.450 ( -0.068 0.000 0.000) 0.068 9.749 ( -2.575 0.000 0.000) 2.575 9.844 ( -1.262 0.000 0.000) 1.262 10.216 ( 2.944 0.000 -0.000) 2.944 10.245 ( 2.822 0.000 0.000) 2.822 10.559 ( 0.540 0.000 0.000) 0.540 10.755 ( -2.574 0.000 0.000) 2.574 ======================= Grid point 24 (15/63) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 1.942 0.000 0.000) 1.942 1.163 ( 10.073 0.000 0.000) 10.073 1.379 ( -2.474 0.000 0.000) 2.474 1.444 ( -6.069 -0.000 -0.000) 6.069 1.803 ( 0.703 0.000 0.000) 0.703 2.027 ( 2.406 -0.000 -0.000) 2.406 2.102 ( 7.023 0.000 0.000) 7.023 2.285 ( -7.607 -0.000 0.000) 7.607 2.387 ( -1.930 0.000 0.000) 1.930 2.761 ( 0.244 -0.000 0.000) 0.244 2.854 ( 0.337 0.000 -0.000) 0.337 2.861 ( 2.143 -0.000 0.000) 2.143 2.955 ( 1.901 0.000 0.000) 1.901 3.006 ( 1.240 0.000 0.000) 1.240 3.303 ( -1.205 0.000 0.000) 1.205 3.421 ( -1.734 0.000 0.000) 1.734 3.963 ( 10.187 0.000 0.000) 10.187 4.172 ( 3.546 0.000 0.000) 3.546 4.312 ( -11.459 0.000 0.000) 11.459 4.427 ( -3.340 0.000 0.000) 3.340 4.628 ( -0.389 0.000 0.000) 0.389 4.737 ( -0.272 0.000 0.000) 0.272 4.871 ( 0.348 0.000 0.000) 0.348 4.993 ( -0.144 0.000 0.000) 0.144 5.059 ( 0.615 0.000 0.000) 0.615 5.359 ( 0.204 0.000 0.000) 0.204 5.621 ( 0.753 0.000 0.000) 0.753 5.804 ( 1.559 0.000 0.000) 1.559 5.943 ( -1.848 0.000 0.000) 1.848 6.119 ( -3.253 0.000 0.000) 3.253 6.865 ( 2.854 0.000 0.000) 2.854 7.001 ( -0.153 0.000 0.000) 0.153 7.752 ( -0.003 0.000 0.000) 0.003 7.889 ( -1.687 0.000 0.000) 1.687 9.195 ( -0.017 0.000 0.000) 0.017 9.448 ( -0.118 0.000 0.000) 0.118 9.708 ( -1.106 0.000 0.000) 1.106 9.824 ( -0.596 0.000 0.000) 0.596 10.264 ( 1.424 0.000 0.000) 1.424 10.296 ( 1.588 0.000 0.000) 1.588 10.579 ( 1.185 0.000 0.000) 1.185 10.697 ( -2.469 0.000 0.000) 2.469 ======================= Grid point 50 (16/63) ======================= q-point: ( 0.00 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 0.000 -0.000 15.304) 15.304 0.689 ( 0.000 -0.000 17.320) 17.320 1.181 ( 0.000 0.000 -0.561) 0.561 1.472 ( 0.000 -0.000 30.247) 30.247 1.738 ( 0.000 0.000 -0.236) 0.236 1.925 ( 0.000 -0.000 2.188) 2.188 2.055 ( 0.000 -0.000 11.948) 11.948 2.163 ( 0.000 -0.000 12.838) 12.838 2.287 ( 0.000 0.000 -3.517) 3.517 2.445 ( 0.000 -0.000 0.653) 0.653 2.542 ( 0.000 0.000 -0.051) 0.051 2.772 ( 0.000 0.000 -1.163) 1.163 2.996 ( 0.000 -0.000 0.470) 0.470 3.139 ( 0.000 0.000 -2.528) 2.528 3.371 ( 0.000 -0.000 0.296) 0.296 3.758 ( 0.000 0.000 -12.701) 12.701 3.776 ( 0.000 0.000 -14.833) 14.833 4.242 ( 0.000 -0.000 0.702) 0.702 4.347 ( 0.000 0.000 -2.610) 2.610 4.476 ( 0.000 -0.000 3.505) 3.505 4.615 ( 0.000 -0.000 1.911) 1.911 4.734 ( 0.000 -0.000 2.360) 2.360 4.741 ( 0.000 -0.000 3.996) 3.996 5.022 ( 0.000 -0.000 2.060) 2.060 5.029 ( 0.000 0.000 -2.536) 2.536 5.096 ( 0.000 -0.000 3.005) 3.005 5.472 ( 0.000 -0.000 2.965) 2.965 5.761 ( 0.000 0.000 -1.555) 1.555 5.944 ( 0.000 0.000 -1.022) 1.022 6.258 ( 0.000 -0.000 3.291) 3.291 6.813 ( 0.000 0.000 -1.572) 1.572 6.936 ( 0.000 -0.000 1.012) 1.012 7.789 ( 0.000 -0.000 1.034) 1.034 8.340 ( 0.000 0.000 -7.574) 7.574 9.225 ( 0.000 -0.000 1.684) 1.684 9.281 ( 0.000 -0.000 1.062) 1.062 9.753 ( 0.000 -0.000 1.214) 1.214 9.897 ( 0.000 0.000 -3.195) 3.195 10.131 ( 0.000 -0.000 0.679) 0.679 10.332 ( 0.000 0.000 -3.305) 3.305 10.521 ( 0.000 -0.000 0.896) 0.896 10.898 ( 0.000 0.000 -1.734) 1.734 ======================= Grid point 51 (17/63) ======================= q-point: ( 0.20 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 11.123 -0.000 14.230) 18.061 0.781 ( 8.368 -0.000 11.609) 14.310 1.204 ( 1.769 -0.000 3.150) 3.613 1.421 ( -3.034 -0.000 11.881) 12.262 1.876 ( 4.912 -0.000 13.460) 14.328 1.883 ( -3.464 -0.000 3.761) 5.113 2.027 ( 2.639 -0.000 10.275) 10.608 2.206 ( 3.302 -0.000 10.042) 10.571 2.287 ( 0.548 0.000 -3.134) 3.182 2.446 ( 0.610 -0.000 0.293) 0.676 2.538 ( -0.474 -0.000 1.756) 1.819 2.771 ( -1.836 0.000 -1.595) 2.432 2.989 ( 0.327 -0.000 2.105) 2.130 3.124 ( -1.577 0.000 -1.555) 2.214 3.403 ( 2.742 0.000 -1.938) 3.357 3.730 ( -4.414 0.000 -14.160) 14.832 3.793 ( 4.017 0.000 -10.310) 11.064 4.267 ( 2.204 -0.000 0.324) 2.228 4.341 ( -2.652 0.000 -0.970) 2.824 4.385 ( -6.395 -0.000 2.145) 6.746 4.611 ( -0.246 -0.000 2.106) 2.121 4.696 ( -2.389 -0.000 1.733) 2.951 4.786 ( 2.695 -0.000 3.559) 4.465 4.979 ( -3.195 -0.000 0.796) 3.293 5.066 ( 2.145 0.000 -1.333) 2.526 5.068 ( -1.484 -0.000 2.937) 3.291 5.508 ( 3.284 -0.000 2.219) 3.964 5.748 ( -1.635 0.000 -1.316) 2.099 5.929 ( -1.114 -0.000 0.038) 1.115 6.117 ( -9.610 -0.000 8.040) 12.530 6.911 ( 8.488 0.000 -3.549) 9.200 7.050 ( 7.407 0.000 -5.762) 9.384 7.795 ( 0.837 -0.000 1.471) 1.692 8.219 ( -10.268 0.000 -3.021) 10.703 9.224 ( -0.030 -0.000 1.792) 1.792 9.256 ( -1.698 -0.000 2.332) 2.884 9.727 ( -0.798 -0.000 1.624) 1.810 9.860 ( -3.159 0.000 -2.498) 4.028 10.240 ( 7.320 0.000 -3.595) 8.155 10.365 ( 2.409 0.000 -3.779) 4.481 10.536 ( 1.774 -0.000 0.839) 1.962 10.838 ( -5.164 0.000 -0.463) 5.185 ======================= Grid point 52 (18/63) ======================= q-point: ( 0.40 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 7.334 -0.000 11.175) 13.366 0.962 ( 6.895 -0.000 3.945) 7.944 1.233 ( 1.855 -0.000 9.093) 9.280 1.332 ( -6.293 -0.000 2.111) 6.637 1.821 ( -1.834 -0.000 6.702) 6.948 1.831 ( -2.987 -0.000 13.336) 13.667 2.203 ( 6.595 -0.000 8.411) 10.689 2.250 ( 0.306 -0.000 5.745) 5.753 2.342 ( 6.240 -0.000 1.566) 6.434 2.462 ( -2.296 -0.000 2.584) 3.457 2.544 ( 3.810 -0.000 2.812) 4.736 2.674 ( -6.954 0.000 -0.510) 6.972 3.019 ( 2.269 -0.000 3.515) 4.184 3.075 ( -3.040 -0.000 1.058) 3.219 3.482 ( 5.402 0.000 -7.472) 9.221 3.612 ( -6.820 0.000 -11.756) 13.591 3.926 ( 8.909 0.000 -4.943) 10.188 4.141 ( -11.999 -0.000 0.566) 12.012 4.317 ( 2.399 0.000 -0.566) 2.465 4.352 ( -0.997 0.000 -1.466) 1.773 4.614 ( 0.783 -0.000 2.326) 2.454 4.646 ( -2.268 -0.000 2.209) 3.166 4.843 ( 2.981 -0.000 1.611) 3.389 4.909 ( -3.545 -0.000 0.803) 3.635 5.067 ( 1.076 -0.000 2.877) 3.072 5.087 ( -0.282 -0.000 0.983) 1.023 5.592 ( 4.788 -0.000 0.289) 4.797 5.687 ( -4.244 0.000 -1.045) 4.371 5.919 ( 0.594 -0.000 2.825) 2.887 5.968 ( -4.710 -0.000 6.663) 8.159 7.083 ( 6.872 0.000 -7.377) 10.082 7.143 ( 1.131 0.000 -9.057) 9.127 7.844 ( 4.810 -0.000 2.409) 5.380 8.000 ( -10.236 -0.000 1.468) 10.341 9.225 ( 0.111 -0.000 2.088) 2.091 9.232 ( -0.684 -0.000 2.483) 2.575 9.739 ( 1.807 -0.000 0.302) 1.832 9.792 ( -3.256 0.000 -1.144) 3.451 10.353 ( 3.693 0.000 -4.853) 6.098 10.391 ( -0.197 0.000 -4.316) 4.320 10.604 ( 4.941 -0.000 0.469) 4.963 10.720 ( -6.160 -0.000 0.289) 6.166 ======================= Grid point 55 (19/63) ======================= q-point: ( 0.00 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 0.000 2.880 6.771) 7.358 0.994 ( 0.000 4.336 11.927) 12.691 1.164 ( 0.000 -2.701 3.228) 4.209 1.707 ( 0.000 -7.727 3.457) 8.465 1.771 ( 0.000 2.577 1.976) 3.248 1.959 ( 0.000 0.821 1.121) 1.389 2.084 ( 0.000 -9.420 -0.206) 9.422 2.371 ( 0.000 -0.363 12.921) 12.926 2.440 ( 0.000 1.647 14.244) 14.338 2.533 ( 0.000 -1.345 -0.274) 1.373 2.567 ( 0.000 8.481 6.028) 10.406 2.744 ( 0.000 -0.326 -1.946) 1.973 2.966 ( 0.000 -5.008 2.812) 5.743 3.109 ( 0.000 5.049 -8.437) 9.832 3.379 ( 0.000 0.138 0.635) 0.650 3.535 ( 0.000 2.166 -11.366) 11.571 3.590 ( 0.000 2.404 -7.310) 7.695 4.199 ( 0.000 -5.816 -0.751) 5.864 4.346 ( 0.000 5.159 -1.581) 5.396 4.549 ( 0.000 0.474 3.516) 3.548 4.656 ( 0.000 1.736 1.398) 2.229 4.784 ( 0.000 -0.469 3.608) 3.638 4.822 ( 0.000 -0.033 5.332) 5.332 4.976 ( 0.000 0.238 -3.782) 3.789 5.062 ( 0.000 -1.854 4.140) 4.536 5.190 ( 0.000 6.055 2.120) 6.416 5.534 ( 0.000 0.071 3.767) 3.768 5.732 ( 0.000 0.507 -2.005) 2.069 5.941 ( 0.000 1.273 -0.100) 1.277 6.302 ( 0.000 -0.492 1.730) 1.799 6.780 ( 0.000 -0.524 -1.649) 1.730 6.958 ( 0.000 0.419 1.110) 1.186 7.790 ( 0.000 -1.001 0.095) 1.005 8.167 ( 0.000 -3.914 -8.153) 9.043 9.227 ( 0.000 -2.994 1.991) 3.595 9.346 ( 0.000 4.399 1.422) 4.623 9.780 ( 0.000 -0.039 1.784) 1.784 9.846 ( 0.000 0.846 -3.056) 3.171 10.148 ( 0.000 0.063 1.315) 1.317 10.269 ( 0.000 -0.318 -3.475) 3.490 10.541 ( 0.000 0.065 1.199) 1.201 10.851 ( 0.000 -1.536 -2.106) 2.607 ======================= Grid point 56 (20/63) ======================= q-point: ( 0.20 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 6.644 0.816 5.594) 8.724 0.987 ( 4.271 3.775 8.750) 10.443 1.267 ( 6.854 -2.675 6.928) 10.106 1.552 ( -7.712 1.624 3.613) 8.670 1.904 ( 1.375 -6.908 0.490) 7.060 1.918 ( 0.134 -2.672 0.958) 2.842 2.120 ( 3.567 -5.768 0.941) 6.846 2.369 ( -0.731 -1.906 11.858) 12.032 2.424 ( -1.309 3.417 8.092) 8.881 2.496 ( -1.275 4.095 1.287) 4.478 2.611 ( 3.775 2.267 6.900) 8.186 2.776 ( 1.156 0.644 3.317) 3.571 2.993 ( 3.096 -3.147 2.191) 4.928 3.106 ( -0.049 3.881 -7.796) 8.709 3.331 ( -3.336 0.617 -4.627) 5.738 3.492 ( -4.273 2.272 -12.294) 13.212 3.694 ( 9.093 1.595 -1.684) 9.384 4.220 ( 1.800 -5.294 -0.780) 5.646 4.354 ( 0.356 4.672 -1.173) 4.830 4.469 ( -8.452 1.276 4.980) 9.893 4.640 ( -1.194 0.024 1.486) 1.906 4.723 ( -2.640 0.899 0.784) 2.897 4.864 ( 1.279 -0.406 4.674) 4.863 4.972 ( -0.916 0.255 -1.778) 2.017 5.056 ( 0.288 -2.044 2.607) 3.325 5.175 ( -0.516 5.847 3.431) 6.799 5.561 ( 2.364 0.230 3.208) 3.991 5.732 ( -0.606 1.061 -1.121) 1.658 5.934 ( -0.237 0.492 0.465) 0.717 6.218 ( -7.069 0.081 3.304) 7.804 6.846 ( 5.754 -0.765 -3.122) 6.591 6.993 ( 2.612 0.269 -1.522) 3.035 7.797 ( 0.866 -1.269 0.070) 1.538 8.104 ( -5.749 -3.032 -6.543) 9.223 9.226 ( -0.066 -3.003 2.055) 3.640 9.337 ( -0.711 4.497 1.901) 4.934 9.755 ( -1.609 -0.330 1.511) 2.232 9.822 ( -1.968 0.945 -2.192) 3.094 10.208 ( 4.609 -0.116 -0.281) 4.619 10.298 ( 2.198 -0.255 -3.541) 4.176 10.552 ( 1.306 -0.108 1.016) 1.659 10.809 ( -3.912 -1.134 -1.657) 4.397 ======================= Grid point 57 (21/63) ======================= q-point: ( 0.40 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 5.314 0.311 4.184) 6.771 1.121 ( 1.184 -0.829 7.571) 7.708 1.361 ( 3.591 -0.575 5.304) 6.431 1.450 ( -3.013 4.565 5.929) 8.067 1.858 ( -1.044 -4.375 4.099) 6.085 1.934 ( -1.145 -6.966 0.900) 7.117 2.198 ( 3.092 -5.254 3.628) 7.094 2.341 ( -3.014 -0.835 2.698) 4.131 2.407 ( 2.034 -2.052 -0.017) 2.889 2.502 ( -0.232 4.346 3.431) 5.542 2.693 ( 3.786 2.563 11.138) 12.039 2.768 ( -1.385 4.401 7.343) 8.672 3.070 ( 3.004 -1.407 3.813) 5.054 3.111 ( 0.348 1.521 -4.864) 5.108 3.291 ( 0.651 1.061 -11.288) 11.356 3.382 ( -5.884 2.169 -11.424) 13.032 3.917 ( 12.541 0.776 1.997) 12.723 4.195 ( -11.403 -0.005 3.743) 12.002 4.281 ( -0.858 -2.135 0.027) 2.301 4.365 ( -0.340 3.645 -0.873) 3.763 4.622 ( -0.461 -1.741 1.034) 2.076 4.692 ( -0.671 2.520 0.394) 2.637 4.879 ( 0.668 -1.093 2.487) 2.797 4.938 ( -1.757 1.410 1.533) 2.725 5.076 ( 0.950 -2.517 1.993) 3.348 5.182 ( 0.627 5.454 3.587) 6.558 5.615 ( 2.514 -0.289 1.663) 3.028 5.697 ( -2.315 2.265 1.020) 3.396 5.947 ( 1.482 -1.822 2.423) 3.375 6.077 ( -5.406 2.116 2.956) 6.515 6.964 ( 4.690 -1.255 -5.356) 7.229 7.026 ( 0.091 0.248 -4.465) 4.473 7.835 ( 2.847 -2.935 -0.275) 4.098 7.973 ( -5.909 -0.492 -3.698) 6.988 9.225 ( -0.041 -2.994 2.152) 3.687 9.325 ( -0.365 4.516 2.419) 5.136 9.737 ( -0.238 -1.169 0.030) 1.193 9.785 ( -1.249 1.559 -0.489) 2.057 10.289 ( 2.826 -0.575 -1.879) 3.442 10.328 ( 0.348 0.202 -3.196) 3.221 10.602 ( 3.538 -1.065 0.327) 3.710 10.713 ( -4.893 0.028 -0.941) 4.983 ======================= Grid point 60 (22/63) ======================= q-point: ( 0.00 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 0.000 -4.252 -1.822) 4.625 1.091 ( 0.000 -7.883 1.216) 7.976 1.289 ( 0.000 3.958 7.371) 8.367 1.680 ( 0.000 -1.665 5.810) 6.044 1.809 ( 0.000 -2.330 0.001) 2.330 1.949 ( 0.000 -8.608 -3.615) 9.336 2.008 ( 0.000 3.903 2.008) 4.389 2.492 ( 0.000 1.806 0.268) 1.826 2.496 ( 0.000 -2.843 -0.778) 2.947 2.633 ( 0.000 4.708 2.129) 5.167 2.710 ( 0.000 0.331 -1.447) 1.485 2.745 ( 0.000 4.303 -0.512) 4.334 2.902 ( 0.000 -2.279 -2.641) 3.489 3.057 ( 0.000 -2.687 0.895) 2.833 3.393 ( 0.000 -0.126 0.783) 0.793 3.440 ( 0.000 3.368 0.040) 3.369 3.636 ( 0.000 3.472 5.850) 6.803 4.112 ( 0.000 -3.896 -1.891) 4.331 4.389 ( 0.000 4.121 -0.495) 4.150 4.599 ( 0.000 0.418 1.682) 1.733 4.678 ( 0.000 0.875 -1.098) 1.404 4.835 ( 0.000 -0.804 2.410) 2.541 4.902 ( 0.000 0.158 -3.952) 3.955 4.919 ( 0.000 -0.005 4.370) 4.370 5.115 ( 0.000 -2.751 4.524) 5.295 5.309 ( 0.000 3.771 5.019) 6.277 5.588 ( 0.000 -1.305 2.723) 3.019 5.715 ( 0.000 1.095 -0.464) 1.189 5.968 ( 0.000 2.911 -0.045) 2.911 6.300 ( 0.000 -1.522 -0.529) 1.611 6.750 ( 0.000 -0.273 -1.032) 1.067 6.979 ( 0.000 0.189 0.796) 0.818 7.775 ( 0.000 -1.086 -0.296) 1.126 8.002 ( 0.000 -2.354 -5.299) 5.798 9.229 ( 0.000 -2.605 2.123) 3.361 9.416 ( 0.000 2.785 1.330) 3.087 9.783 ( 0.000 -0.161 -1.077) 1.089 9.845 ( 0.000 1.132 1.260) 1.694 10.177 ( 0.000 0.023 1.490) 1.491 10.212 ( 0.000 -0.080 -2.198) 2.199 10.560 ( 0.000 -0.328 1.071) 1.120 10.797 ( 0.000 -0.935 -2.157) 2.351 ======================= Grid point 61 (23/63) ======================= q-point: ( 0.20 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 7.147 -4.503 -0.430) 8.459 1.089 ( 2.345 -3.819 -0.990) 4.589 1.345 ( 3.156 -0.606 5.587) 6.445 1.634 ( -3.333 0.045 5.105) 6.097 1.811 ( 1.298 -4.981 -0.217) 5.152 1.947 ( -3.738 1.638 0.526) 4.115 2.063 ( 7.667 -5.472 0.469) 9.432 2.407 ( -4.555 -0.545 -1.081) 4.714 2.490 ( -4.238 -0.408 0.809) 4.334 2.624 ( 0.597 7.533 -0.815) 7.600 2.765 ( 3.790 2.270 1.653) 4.717 2.807 ( 5.085 1.013 -5.697) 7.703 2.925 ( 1.458 -2.378 -0.294) 2.805 3.047 ( -0.226 -3.227 2.103) 3.859 3.331 ( -3.954 1.334 4.348) 6.026 3.415 ( -2.640 3.965 -1.573) 5.017 3.747 ( 9.368 1.384 4.511) 10.489 4.143 ( 2.767 -3.518 -1.457) 4.707 4.392 ( -0.158 3.685 -0.722) 3.758 4.553 ( -6.064 0.364 3.150) 6.843 4.653 ( -2.504 0.267 -0.907) 2.676 4.743 ( -4.513 0.755 0.369) 4.590 4.905 ( -0.202 -1.065 -0.068) 1.086 4.958 ( 2.181 0.512 1.055) 2.476 5.095 ( -1.161 -2.755 4.698) 5.568 5.307 ( -0.049 3.777 4.441) 5.831 5.609 ( 1.595 -1.155 2.705) 3.346 5.739 ( 1.761 1.540 0.188) 2.347 5.957 ( -0.694 1.878 0.327) 2.028 6.237 ( -5.626 -1.196 -0.031) 5.752 6.796 ( 4.045 -0.492 -1.519) 4.349 6.988 ( 0.517 0.403 0.038) 0.657 7.776 ( 0.239 -1.304 -0.485) 1.412 7.966 ( -3.252 -1.893 -4.594) 5.938 9.229 ( -0.008 -2.631 2.168) 3.409 9.414 ( -0.207 2.895 1.486) 3.261 9.756 ( -2.106 -0.661 -0.308) 2.228 9.826 ( -1.366 1.328 0.697) 2.029 10.216 ( 3.068 -0.040 0.770) 3.163 10.244 ( 2.642 0.047 -1.903) 3.257 10.566 ( 0.716 -0.429 0.879) 1.212 10.765 ( -2.972 -0.663 -1.854) 3.565 ======================= Grid point 62 (24/63) ======================= q-point: ( 0.40 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 1.767 -3.760 -2.730) 4.971 1.195 ( 3.858 -0.374 0.389) 3.895 1.402 ( 4.638 -3.260 3.653) 6.744 1.543 ( -6.419 -3.070 2.396) 7.508 1.838 ( 0.748 -4.596 -0.595) 4.694 1.921 ( 0.963 2.455 3.654) 4.507 2.211 ( 6.706 -5.187 2.430) 8.819 2.328 ( -3.979 -0.316 -0.903) 4.092 2.382 ( -4.439 -1.078 1.101) 4.699 2.631 ( -0.083 9.795 -5.896) 11.433 2.831 ( 2.629 1.343 -3.630) 4.679 2.867 ( -0.446 1.046 -4.544) 4.684 2.978 ( 4.411 -3.032 4.224) 6.819 3.047 ( -1.057 -3.005 3.141) 4.474 3.279 ( -0.874 1.922 6.434) 6.771 3.358 ( -2.186 4.496 -1.045) 5.107 3.972 ( 12.048 -0.591 3.545) 12.573 4.198 ( 1.362 -2.003 -0.208) 2.432 4.313 ( -10.768 -0.103 2.308) 11.013 4.396 ( -2.645 2.375 0.770) 3.637 4.619 ( -0.631 0.289 -0.765) 1.033 4.701 ( -0.742 2.389 -2.921) 3.846 4.910 ( 0.512 -2.220 3.683) 4.331 4.978 ( 0.041 1.015 0.945) 1.387 5.088 ( 0.287 -2.597 3.150) 4.093 5.308 ( 0.028 3.977 3.306) 5.172 5.636 ( 0.797 -1.287 2.272) 2.731 5.765 ( 0.586 2.797 2.113) 3.554 5.960 ( 1.081 -1.237 1.083) 1.968 6.115 ( -4.985 0.421 0.052) 5.003 6.881 ( 3.369 -1.141 -2.155) 4.159 6.987 ( -0.608 0.982 -1.192) 1.660 7.788 ( 0.794 -2.344 -1.095) 2.706 7.897 ( -2.677 -0.472 -3.086) 4.112 9.229 ( 0.000 -2.669 2.243) 3.486 9.409 ( -0.164 3.004 1.720) 3.466 9.722 ( -0.938 -1.135 0.228) 1.490 9.804 ( -0.618 1.462 0.269) 1.609 10.268 ( 1.539 -0.279 -0.375) 1.608 10.291 ( 1.464 0.324 -1.069) 1.841 10.593 ( 1.845 -1.010 0.138) 2.108 10.695 ( -3.251 0.173 -1.086) 3.432 ======================= Grid point 65 (25/63) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 0.000 -1.129 -0.605) 1.281 1.040 ( 0.000 -4.593 6.591) 8.033 1.426 ( 0.000 -2.265 5.144) 5.621 1.710 ( 0.000 -8.874 -7.262) 11.467 1.713 ( 0.000 -2.224 -5.744) 6.160 1.807 ( 0.000 -0.330 1.751) 1.782 2.081 ( 0.000 0.644 1.387) 1.529 2.395 ( 0.000 -2.561 -12.012) 12.282 2.466 ( 0.000 -0.726 0.496) 0.880 2.611 ( 0.000 5.196 -6.330) 8.189 2.678 ( 0.000 0.414 -4.376) 4.396 2.712 ( 0.000 1.456 0.615) 1.580 2.844 ( 0.000 -4.505 -7.963) 9.149 3.143 ( 0.000 2.898 13.134) 13.450 3.398 ( 0.000 -0.852 0.360) 0.925 3.554 ( 0.000 4.235 3.040) 5.213 3.814 ( 0.000 -2.786 13.066) 13.359 4.051 ( 0.000 -0.570 -1.797) 1.885 4.422 ( 0.000 2.293 -0.328) 2.317 4.610 ( 0.000 0.385 -1.889) 1.928 4.656 ( 0.000 -1.063 -0.283) 1.100 4.814 ( 0.000 0.341 -5.581) 5.592 4.823 ( 0.000 -1.101 -2.407) 2.646 4.998 ( 0.000 -0.425 4.202) 4.223 5.157 ( 0.000 -4.702 6.345) 7.897 5.439 ( 0.000 -0.735 6.668) 6.709 5.589 ( 0.000 -2.394 0.426) 2.431 5.747 ( 0.000 0.639 2.307) 2.394 5.995 ( 0.000 2.650 -1.282) 2.943 6.253 ( 0.000 -1.181 -2.494) 2.759 6.742 ( 0.000 0.575 -0.078) 0.580 6.987 ( 0.000 -0.433 0.257) 0.504 7.750 ( 0.000 -1.086 -1.182) 1.605 7.957 ( 0.000 2.100 0.266) 2.117 9.234 ( 0.000 -2.805 2.264) 3.605 9.454 ( 0.000 0.372 0.756) 0.842 9.767 ( 0.000 0.612 -1.128) 1.283 9.886 ( 0.000 0.009 2.662) 2.662 10.159 ( 0.000 -0.353 -1.675) 1.712 10.235 ( 0.000 0.816 2.581) 2.707 10.567 ( 0.000 -0.932 0.561) 1.087 10.761 ( 0.000 0.846 -1.854) 2.038 ======================= Grid point 66 (26/63) ======================= q-point: ( 0.20 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 10.131 -1.370 -1.306) 10.306 1.018 ( -1.376 -2.667 4.169) 5.137 1.426 ( -0.171 -2.114 2.448) 3.239 1.599 ( -6.366 -5.997 -4.181) 9.694 1.754 ( 2.036 -4.435 -4.009) 6.316 1.931 ( 6.405 1.074 -1.540) 6.675 2.042 ( -0.445 -2.944 1.315) 3.254 2.366 ( -1.995 -1.247 -7.181) 7.556 2.428 ( -3.622 -1.335 -3.912) 5.496 2.579 ( -4.063 2.846 -4.655) 6.803 2.680 ( 1.416 2.187 -6.923) 7.396 2.776 ( 5.396 1.446 -2.472) 6.109 2.932 ( 6.552 -2.189 -3.324) 7.666 3.145 ( 0.820 1.372 13.559) 13.653 3.390 ( -0.796 0.127 0.129) 0.816 3.528 ( -3.036 2.268 7.215) 8.150 3.854 ( 4.782 -2.305 7.901) 9.519 4.096 ( 4.030 -0.635 -0.801) 4.158 4.409 ( -1.920 1.894 -1.318) 3.002 4.574 ( -4.298 -1.244 -1.049) 4.596 4.623 ( -2.337 0.199 -1.400) 2.732 4.739 ( -5.360 -0.108 -1.639) 5.607 4.864 ( 2.902 0.013 -3.176) 4.302 4.999 ( 0.421 -0.733 3.180) 3.290 5.149 ( -1.023 -4.106 6.493) 7.750 5.397 ( -2.413 -0.969 3.404) 4.284 5.630 ( 2.639 -2.151 2.189) 4.048 5.770 ( 1.800 0.548 1.523) 2.421 5.977 ( -1.466 1.362 -0.962) 2.220 6.203 ( -4.413 -0.993 -1.801) 4.869 6.787 ( 3.960 0.770 0.396) 4.053 6.998 ( 0.716 0.290 0.603) 0.980 7.747 ( -0.208 -1.093 -1.234) 1.661 7.930 ( -2.324 1.965 0.425) 3.074 9.235 ( 0.041 -2.841 2.331) 3.675 9.453 ( -0.129 0.338 0.634) 0.730 9.747 ( -1.554 0.036 -0.270) 1.578 9.858 ( -2.095 0.182 1.827) 2.786 10.200 ( 3.371 0.041 -1.246) 3.594 10.265 ( 2.365 0.837 2.296) 3.401 10.569 ( 0.303 -0.902 0.383) 1.026 10.736 ( -2.258 0.841 -1.504) 2.840 ======================= Grid point 67 (27/63) ======================= q-point: ( 0.40 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -0.455 1.768 2.509) 3.103 1.127 ( 8.978 -2.176 -5.337) 10.669 1.416 ( -1.336 -2.359 0.401) 2.741 1.459 ( -6.209 -8.601 -3.267) 11.100 1.775 ( 0.624 -1.048 -2.795) 3.050 1.985 ( 0.640 1.822 -2.275) 2.984 2.140 ( 6.862 -5.801 -0.777) 9.019 2.321 ( -5.792 -3.948 -0.999) 7.080 2.357 ( 0.696 -0.109 -2.934) 3.018 2.495 ( -3.315 2.747 -9.879) 10.776 2.707 ( 0.758 3.137 -8.322) 8.926 2.858 ( 2.027 4.084 -2.013) 4.984 3.053 ( 4.298 -0.392 1.569) 4.592 3.188 ( 2.534 -1.636 12.428) 12.789 3.373 ( -0.309 1.094 0.082) 1.140 3.441 ( -4.441 -0.688 9.853) 10.829 4.008 ( 9.174 -2.175 2.262) 9.696 4.183 ( 2.899 -0.613 0.134) 2.966 4.312 ( -6.909 -1.360 -0.324) 7.049 4.449 ( -5.608 0.335 2.259) 6.055 4.592 ( -0.660 0.905 -3.019) 3.220 4.661 ( -1.825 1.753 -4.108) 4.825 4.933 ( 3.406 -1.360 0.775) 3.748 5.000 ( -1.059 -0.580 1.383) 1.836 5.126 ( -0.663 -3.608 5.523) 6.631 5.367 ( -0.697 -0.411 0.905) 1.214 5.669 ( 0.998 -1.828 3.504) 4.077 5.806 ( 1.541 -0.052 0.362) 1.584 5.947 ( -1.211 -1.751 -0.728) 2.250 6.115 ( -3.039 0.525 -0.157) 3.088 6.868 ( 3.026 0.900 1.021) 3.318 7.002 ( -0.273 1.479 1.090) 1.857 7.744 ( -0.068 -1.238 -1.398) 1.868 7.885 ( -1.510 1.828 0.744) 2.484 9.236 ( 0.034 -2.903 2.445) 3.795 9.449 ( -0.151 0.251 0.423) 0.515 9.723 ( -0.655 -0.656 1.109) 1.446 9.824 ( -0.979 0.504 0.549) 1.230 10.261 ( 1.977 0.259 -0.195) 2.004 10.304 ( 1.107 1.008 1.448) 2.083 10.580 ( 0.685 -0.847 -0.361) 1.148 10.687 ( -1.984 0.860 -0.530) 2.226 ======================= Grid point 70 (28/63) ======================= q-point: ( 0.00 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 0.000 4.013 1.950) 4.461 1.188 ( 0.000 -1.751 6.806) 7.028 1.309 ( 0.000 -16.727 -4.017) 17.203 1.428 ( 0.000 -3.059 -9.695) 10.166 1.680 ( 0.000 5.808 -0.830) 5.867 1.733 ( 0.000 -6.454 -7.791) 10.117 2.053 ( 0.000 -3.947 -1.809) 4.341 2.139 ( 0.000 -4.525 -9.643) 10.652 2.412 ( 0.000 -8.111 -14.950) 17.008 2.487 ( 0.000 1.547 0.596) 1.658 2.647 ( 0.000 4.271 1.120) 4.416 2.765 ( 0.000 1.790 2.842) 3.359 2.779 ( 0.000 2.977 -0.928) 3.118 3.384 ( 0.000 -1.318 -0.367) 1.368 3.388 ( 0.000 0.714 8.943) 8.972 3.639 ( 0.000 3.424 4.497) 5.652 3.985 ( 0.000 -4.264 10.922) 11.725 4.040 ( 0.000 2.652 -0.964) 2.822 4.434 ( 0.000 0.674 -0.173) 0.696 4.530 ( 0.000 1.403 -7.351) 7.484 4.650 ( 0.000 -3.542 2.172) 4.155 4.725 ( 0.000 0.557 -4.962) 4.994 4.766 ( 0.000 -1.759 -1.132) 2.092 5.051 ( 0.000 -0.580 2.657) 2.720 5.220 ( 0.000 -6.421 8.177) 10.396 5.492 ( 0.000 -5.722 3.732) 6.831 5.557 ( 0.000 -3.184 -0.021) 3.184 5.790 ( 0.000 -0.435 2.192) 2.235 5.979 ( 0.000 0.423 -2.502) 2.537 6.204 ( 0.000 1.506 -3.227) 3.561 6.761 ( 0.000 1.460 0.669) 1.606 6.978 ( 0.000 -1.087 -0.224) 1.110 7.713 ( 0.000 -0.376 -1.824) 1.862 8.028 ( 0.000 5.009 1.486) 5.225 9.237 ( 0.000 -3.303 2.316) 4.033 9.454 ( 0.000 -1.713 0.405) 1.761 9.746 ( 0.000 0.194 -2.076) 2.085 9.945 ( 0.000 -0.099 4.364) 4.365 10.133 ( 0.000 -0.107 -0.931) 0.938 10.295 ( 0.000 1.144 2.748) 2.976 10.560 ( 0.000 -1.268 0.396) 1.328 10.751 ( 0.000 2.639 -2.058) 3.346 ======================= Grid point 71 (29/63) ======================= q-point: ( 0.20 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 5.450 1.807 -0.675) 5.781 1.162 ( -1.797 -0.205 4.935) 5.256 1.282 ( -1.289 -10.803 -3.930) 11.568 1.443 ( -2.416 -1.743 -9.879) 10.318 1.619 ( 1.156 -3.950 -0.525) 4.149 1.891 ( 8.045 -1.091 -4.819) 9.441 1.982 ( -3.102 -4.184 -3.597) 6.329 2.159 ( 0.903 -3.393 -8.009) 8.745 2.355 ( -4.578 -3.044 -8.290) 9.947 2.537 ( 1.231 -0.098 -3.247) 3.474 2.612 ( -2.076 1.567 0.265) 2.615 2.744 ( 3.620 -0.182 -0.572) 3.669 2.901 ( 6.390 2.721 -1.256) 7.058 3.356 ( -2.684 0.211 2.293) 3.536 3.399 ( 1.382 -0.522 6.230) 6.402 3.660 ( 0.881 2.460 6.396) 6.910 3.953 ( -1.129 -3.246 7.129) 7.914 4.101 ( 4.891 1.290 0.645) 5.099 4.390 ( -4.932 0.591 -2.633) 5.622 4.506 ( -1.436 -0.646 -3.616) 3.944 4.615 ( -2.680 -1.723 0.708) 3.264 4.693 ( -3.902 -0.265 -2.742) 4.777 4.806 ( 3.879 -0.644 -2.755) 4.801 5.044 ( -0.588 -0.768 2.836) 2.997 5.211 ( -1.488 -5.922 7.089) 9.356 5.399 ( -4.920 -5.314 1.473) 7.390 5.626 ( 3.889 -3.573 1.275) 5.433 5.796 ( 0.124 -0.787 1.559) 1.750 5.947 ( -2.553 -0.939 -2.442) 3.656 6.161 ( -3.299 0.238 -2.785) 4.324 6.828 ( 5.854 2.462 1.984) 6.653 7.019 ( 3.012 0.832 1.336) 3.398 7.712 ( -0.079 -0.417 -1.574) 1.630 7.995 ( -2.870 4.338 1.236) 5.346 9.239 ( 0.124 -3.360 2.427) 4.147 9.445 ( -0.820 -2.074 -0.219) 2.241 9.737 ( -0.460 -0.211 -0.999) 1.120 9.897 ( -3.579 -0.437 2.849) 4.595 10.194 ( 4.701 0.959 0.127) 4.800 10.325 ( 2.337 1.462 2.849) 3.965 10.560 ( 0.025 -1.136 0.174) 1.149 10.730 ( -1.831 2.246 -1.648) 3.333 ======================= Grid point 72 (30/63) ======================= q-point: ( 0.40 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 3.581 -2.758 -6.611) 8.008 1.141 ( -0.439 5.783 2.916) 6.492 1.261 ( -0.756 -8.957 -1.008) 9.045 1.355 ( -3.915 -1.029 -5.201) 6.591 1.696 ( 4.629 -2.460 -4.299) 6.779 1.882 ( -4.302 -5.191 -4.871) 8.318 2.056 ( 6.039 -2.535 -5.066) 8.280 2.178 ( -3.157 -1.623 -6.880) 7.742 2.307 ( 4.189 -1.174 -3.374) 5.506 2.447 ( -6.904 1.958 -0.387) 7.187 2.644 ( 1.737 -0.886 -1.993) 2.788 2.825 ( 2.642 -0.886 -4.212) 5.050 3.032 ( 6.189 -0.311 -2.077) 6.536 3.273 ( -4.787 1.008 -2.221) 5.373 3.463 ( 4.575 -0.836 9.223) 10.330 3.615 ( -4.964 -0.345 10.586) 11.697 4.009 ( 6.683 -1.636 1.100) 6.968 4.159 ( -3.809 -0.288 -2.258) 4.437 4.308 ( 1.672 -1.405 2.022) 2.976 4.460 ( -4.213 -0.913 -0.289) 4.320 4.557 ( -2.150 0.149 -1.376) 2.557 4.614 ( -2.226 1.311 -3.254) 4.154 4.903 ( 5.398 -1.073 -2.066) 5.879 5.006 ( -3.965 -1.115 0.333) 4.132 5.175 ( -0.827 -5.689 5.974) 8.291 5.340 ( -1.283 -4.534 -0.177) 4.716 5.700 ( 2.933 -3.204 3.347) 5.484 5.790 ( -0.485 -2.386 0.295) 2.453 5.894 ( -2.283 -2.624 -1.854) 3.942 6.108 ( -1.455 -0.331 -1.853) 2.379 6.947 ( 4.475 4.440 4.270) 7.614 7.057 ( 0.405 2.544 2.509) 3.596 7.711 ( -0.054 -0.582 -1.116) 1.260 7.939 ( -1.903 3.152 0.667) 3.742 9.241 ( 0.092 -3.468 2.639) 4.358 9.429 ( -0.545 -2.543 -1.117) 2.830 9.739 ( 0.452 -0.519 1.282) 1.455 9.834 ( -2.095 -0.545 0.662) 2.264 10.277 ( 2.641 1.429 1.098) 3.197 10.362 ( 0.984 2.337 2.801) 3.778 10.561 ( 0.100 -0.733 -0.599) 0.952 10.693 ( -1.350 1.386 -0.643) 2.039 ======================= Grid point 75 (31/63) ======================= q-point: ( 0.00 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 0.000 -8.012 0.672) 8.040 0.908 ( 0.000 -14.773 -15.271) 21.247 1.025 ( 0.000 -5.227 -4.287) 6.760 1.346 ( 0.000 -20.582 -10.828) 23.256 1.594 ( 0.000 8.114 6.432) 10.355 1.750 ( 0.000 3.381 1.634) 3.755 1.948 ( 0.000 -4.951 -3.213) 5.903 1.955 ( 0.000 -0.629 -8.688) 8.710 2.144 ( 0.000 -0.554 -6.505) 6.528 2.512 ( 0.000 1.621 0.101) 1.625 2.677 ( 0.000 -1.206 0.129) 1.212 2.828 ( 0.000 0.007 2.320) 2.320 2.842 ( 0.000 5.263 0.871) 5.335 3.360 ( 0.000 -0.730 -0.636) 0.968 3.433 ( 0.000 -5.028 2.592) 5.657 3.839 ( 0.000 4.901 9.363) 10.568 4.071 ( 0.000 -2.633 3.731) 4.567 4.078 ( 0.000 4.864 -0.135) 4.866 4.435 ( 0.000 -0.434 0.112) 0.448 4.452 ( 0.000 3.135 -3.578) 4.757 4.633 ( 0.000 -3.081 0.475) 3.117 4.665 ( 0.000 0.986 -2.856) 3.022 4.745 ( 0.000 -3.576 2.356) 4.283 5.078 ( 0.000 -0.588 1.254) 1.385 5.259 ( 0.000 -8.596 5.674) 10.300 5.458 ( 0.000 -8.601 5.181) 10.041 5.512 ( 0.000 -3.804 -0.210) 3.810 5.809 ( 0.000 -1.107 1.033) 1.515 5.922 ( 0.000 0.275 -5.151) 5.158 6.170 ( 0.000 2.431 -3.568) 4.317 6.794 ( 0.000 1.813 0.687) 1.939 6.956 ( 0.000 -1.444 -0.352) 1.487 7.677 ( 0.000 -0.421 -1.972) 2.017 8.085 ( 0.000 5.177 -2.905) 5.936 9.231 ( 0.000 -3.608 1.685) 3.982 9.437 ( 0.000 -2.533 1.004) 2.725 9.705 ( 0.000 -0.146 -2.403) 2.408 10.030 ( 0.000 0.305 4.973) 4.982 10.122 ( 0.000 0.038 -0.345) 0.347 10.352 ( 0.000 1.309 1.823) 2.244 10.557 ( 0.000 -1.240 1.278) 1.781 10.740 ( 0.000 3.266 -3.777) 4.994 ======================= Grid point 76 (32/63) ======================= q-point: ( 0.20 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 0.119 -10.214 -4.419) 11.130 0.933 ( 2.788 -10.168 -4.160) 11.335 1.101 ( 6.301 -4.012 -7.824) 10.818 1.435 ( 1.617 -5.332 -0.468) 5.591 1.590 ( 0.486 -0.141 0.253) 0.566 1.756 ( 0.477 -0.651 -4.357) 4.431 1.867 ( 0.037 -3.266 -2.288) 3.988 2.015 ( 1.833 -2.707 -5.819) 6.675 2.151 ( 0.371 1.303 -7.444) 7.566 2.513 ( 0.720 0.287 -0.538) 0.943 2.641 ( -4.102 -1.764 0.678) 4.516 2.777 ( -2.045 3.307 2.022) 4.383 2.909 ( 4.084 0.756 -0.925) 4.255 3.344 ( -3.359 -2.104 0.612) 4.010 3.449 ( 3.233 -2.932 1.114) 4.504 3.852 ( 0.064 3.879 9.228) 10.011 4.007 ( -3.622 -1.584 2.055) 4.455 4.136 ( 3.931 3.049 0.337) 4.987 4.357 ( -5.606 1.114 -1.248) 5.850 4.462 ( 0.125 -0.543 -0.935) 1.089 4.599 ( -2.875 -2.492 0.497) 3.837 4.650 ( -3.013 -0.475 -1.627) 3.457 4.761 ( 3.107 -0.720 -1.169) 3.397 5.073 ( -1.327 -0.872 1.564) 2.229 5.230 ( -3.292 -8.094 4.414) 9.789 5.327 ( -6.578 -8.165 0.437) 10.494 5.600 ( 4.979 -4.386 2.037) 6.941 5.799 ( -1.031 -1.523 0.119) 1.843 5.881 ( -2.405 -1.511 -3.574) 4.565 6.094 ( -4.765 -1.892 -3.841) 6.406 6.902 ( 8.992 3.230 1.819) 9.727 7.085 ( 8.265 4.434 3.516) 10.016 7.683 ( 0.549 -0.648 -1.140) 1.421 8.034 ( -4.611 3.707 -3.309) 6.779 9.234 ( 0.309 -3.725 1.915) 4.200 9.400 ( -2.843 -3.850 -0.603) 4.824 9.710 ( 0.937 -0.564 -1.242) 1.655 9.937 ( -5.591 -0.899 2.208) 6.078 10.237 ( 6.828 3.060 2.200) 7.799 10.392 ( 3.169 2.072 2.028) 4.295 10.555 ( -0.145 -1.159 1.213) 1.684 10.721 ( -1.702 2.540 -3.166) 4.401 ======================= Grid point 77 (33/63) ======================= q-point: ( 0.40 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 1.003 -5.602 3.111) 6.486 1.034 ( 5.990 -6.150 -2.452) 8.928 1.208 ( 2.620 -2.079 -7.780) 8.468 1.350 ( -5.730 0.772 0.219) 5.786 1.603 ( 0.876 0.276 -3.734) 3.845 1.702 ( -3.321 -6.570 -5.769) 9.353 1.955 ( 1.956 0.628 -3.113) 3.730 2.056 ( 0.695 -1.865 -5.259) 5.623 2.226 ( 10.633 -0.120 -4.033) 11.373 2.458 ( -9.386 -1.182 0.149) 9.462 2.611 ( 3.617 -1.071 -0.763) 3.848 2.732 ( -2.814 -2.377 -2.335) 4.361 3.009 ( 5.439 -0.485 0.405) 5.475 3.229 ( -6.576 -0.577 -2.638) 7.109 3.558 ( 6.508 -2.007 3.479) 7.648 3.760 ( -7.515 -0.885 4.492) 8.799 4.024 ( 4.575 0.822 2.677) 5.364 4.150 ( -4.446 1.725 0.910) 4.855 4.328 ( 4.690 -0.345 1.141) 4.840 4.440 ( -3.245 -1.397 -0.095) 3.534 4.540 ( -2.380 -0.610 -0.398) 2.489 4.577 ( -2.471 0.421 -2.500) 3.540 4.855 ( 5.800 -0.456 -1.784) 6.086 4.986 ( -6.725 -1.218 -0.668) 6.867 5.177 ( -0.392 -7.452 3.379) 8.192 5.256 ( -1.703 -7.328 -0.886) 7.575 5.704 ( 5.031 -3.991 2.432) 6.866 5.775 ( -1.605 -2.819 1.108) 3.428 5.838 ( -1.941 -2.737 0.027) 3.356 6.024 ( -1.861 -3.191 -5.140) 6.330 7.089 ( 8.038 5.714 3.461) 10.451 7.177 ( 0.098 7.315 5.000) 8.861 7.696 ( 0.552 -1.348 1.104) 1.828 7.938 ( -3.499 1.327 -4.872) 6.143 9.241 ( 0.296 -3.992 2.581) 4.763 9.353 ( -1.376 -4.529 -2.363) 5.290 9.748 ( 2.550 -0.689 0.550) 2.699 9.835 ( -4.181 -1.016 0.542) 4.337 10.341 ( 2.921 3.246 2.984) 5.289 10.445 ( 1.536 4.296 1.028) 4.677 10.553 ( -0.046 -1.198 1.748) 2.120 10.686 ( -1.278 1.173 -2.263) 2.851 ======================= Grid point 80 (34/63) ======================= q-point: ( 0.00 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 0.000 -19.873 -0.000) 19.873 0.604 ( 0.000 -24.075 -0.000) 24.075 0.869 ( 0.000 -33.542 -0.000) 33.542 1.087 ( 0.000 8.178 0.000) 8.178 1.757 ( 0.000 5.296 0.000) 5.296 1.795 ( 0.000 -0.644 -0.000) 0.644 1.861 ( 0.000 -1.710 -0.000) 1.710 1.886 ( 0.000 4.150 0.000) 4.150 2.151 ( 0.000 7.756 0.000) 7.756 2.530 ( 0.000 1.136 0.000) 1.136 2.652 ( 0.000 -2.357 -0.000) 2.357 2.833 ( 0.000 -2.107 -0.000) 2.107 2.895 ( 0.000 2.888 0.000) 2.888 3.352 ( 0.000 0.449 0.000) 0.449 3.402 ( 0.000 -6.095 -0.000) 6.095 3.977 ( 0.000 2.345 0.000) 2.345 4.087 ( 0.000 0.848 0.000) 0.848 4.143 ( 0.000 5.457 0.000) 5.457 4.426 ( 0.000 -1.340 -0.000) 1.340 4.463 ( 0.000 1.952 0.000) 1.952 4.602 ( 0.000 -2.150 -0.000) 2.150 4.654 ( 0.000 1.104 0.000) 1.104 4.750 ( 0.000 -0.550 -0.000) 0.550 5.082 ( 0.000 -0.535 -0.000) 0.535 5.177 ( 0.000 -10.618 -0.000) 10.618 5.464 ( 0.000 -3.390 -0.000) 3.390 5.535 ( 0.000 -2.003 -0.000) 2.003 5.800 ( 0.000 -2.048 -0.000) 2.048 5.803 ( 0.000 -1.119 -0.000) 1.119 6.155 ( 0.000 1.791 0.000) 1.791 6.822 ( 0.000 1.540 0.000) 1.540 6.935 ( 0.000 -1.328 -0.000) 1.328 7.630 ( 0.000 -2.129 -0.000) 2.129 8.073 ( 0.000 1.974 0.000) 1.974 9.205 ( 0.000 -2.957 -0.000) 2.957 9.430 ( 0.000 -1.432 -0.000) 1.432 9.673 ( 0.000 -0.443 -0.000) 0.443 10.101 ( 0.000 1.320 0.000) 1.320 10.120 ( 0.000 0.064 0.000) 0.064 10.384 ( 0.000 1.112 0.000) 1.112 10.575 ( 0.000 -0.233 -0.000) 0.233 10.703 ( 0.000 0.961 0.000) 0.961 ======================= Grid point 81 (35/63) ======================= q-point: ( 0.20 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 12.194 -14.585 -0.000) 19.011 0.690 ( 9.342 -16.969 -0.000) 19.371 1.099 ( 2.604 3.063 0.000) 4.020 1.162 ( 18.461 -20.318 -0.000) 27.453 1.619 ( -12.580 2.988 0.000) 12.930 1.749 ( -5.204 1.048 0.000) 5.309 1.851 ( 4.530 0.042 0.000) 4.530 1.959 ( 2.391 5.114 0.000) 5.645 2.149 ( 0.919 6.533 0.000) 6.598 2.515 ( -1.374 0.473 0.000) 1.454 2.604 ( -3.918 -4.057 -0.000) 5.640 2.834 ( -5.447 1.921 0.000) 5.776 2.892 ( 4.957 -1.440 -0.000) 5.162 3.318 ( -6.012 -5.367 -0.000) 8.059 3.418 ( 5.041 -2.012 -0.000) 5.428 3.982 ( -8.349 0.436 0.000) 8.360 4.010 ( 2.274 2.085 0.000) 3.085 4.187 ( 3.375 4.295 0.000) 5.463 4.366 ( -5.237 0.706 0.000) 5.284 4.446 ( -0.412 -1.279 -0.000) 1.344 4.573 ( -2.465 -2.226 -0.000) 3.322 4.628 ( -3.771 -0.455 -0.000) 3.798 4.755 ( 2.823 0.855 0.000) 2.950 5.073 ( -1.843 -1.706 -0.000) 2.511 5.145 ( -3.460 -10.553 -0.000) 11.106 5.244 ( -10.327 -7.717 -0.000) 12.892 5.601 ( 4.384 -2.709 -0.000) 5.153 5.738 ( -0.833 -3.307 -0.000) 3.410 5.814 ( -0.012 -2.555 -0.000) 2.555 6.014 ( -6.198 -4.319 -0.000) 7.555 6.955 ( 11.187 2.649 0.000) 11.496 7.257 ( 13.417 14.694 0.000) 19.898 7.650 ( 2.015 -2.088 -0.000) 2.902 7.995 ( -6.911 -0.459 -0.000) 6.926 9.209 ( 0.467 -3.136 -0.000) 3.170 9.334 ( -5.406 -5.838 -0.000) 7.957 9.691 ( 1.749 -0.493 -0.000) 1.817 9.942 ( -6.302 -1.537 -0.000) 6.487 10.332 ( 7.778 6.802 0.000) 10.333 10.437 ( 3.995 2.333 0.000) 4.627 10.572 ( -0.082 -0.507 -0.000) 0.514 10.691 ( -1.273 0.979 0.000) 1.606 ======================= Grid point 82 (36/63) ======================= q-point: ( 0.40 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 11.169 -7.842 -0.000) 13.647 0.950 ( 17.572 -4.685 -0.000) 18.186 1.072 ( -4.713 0.228 0.000) 4.718 1.307 ( -16.662 0.292 0.000) 16.665 1.487 ( 9.878 -8.854 -0.000) 13.265 1.634 ( -6.077 -1.309 -0.000) 6.216 1.959 ( 4.430 2.711 0.000) 5.194 2.003 ( 0.847 3.402 0.000) 3.506 2.217 ( 8.233 5.028 0.000) 9.647 2.435 ( -9.490 -2.004 -0.000) 9.699 2.576 ( 4.123 -2.279 -0.000) 4.710 2.702 ( -7.069 -0.538 -0.000) 7.090 3.014 ( 7.106 -1.840 -0.000) 7.340 3.172 ( -8.105 -4.079 -0.000) 9.073 3.557 ( 8.546 -2.036 -0.000) 8.786 3.762 ( -11.532 -1.467 -0.000) 11.625 4.094 ( 5.096 2.353 0.000) 5.613 4.197 ( -4.218 2.694 0.000) 5.005 4.336 ( 3.932 -0.107 -0.000) 3.934 4.421 ( -2.834 -1.928 -0.000) 3.428 4.534 ( -0.926 -0.145 -0.000) 0.937 4.551 ( -2.871 1.001 0.000) 3.041 4.839 ( 5.144 0.033 0.000) 5.145 4.960 ( -6.952 -2.254 -0.000) 7.309 5.114 ( 0.953 -7.209 -0.000) 7.272 5.151 ( -2.402 -7.176 -0.000) 7.568 5.693 ( 3.989 -2.643 -0.000) 4.785 5.739 ( -0.473 -2.186 -0.000) 2.237 5.825 ( 1.995 -3.982 -0.000) 4.453 5.903 ( -5.060 -3.947 -0.000) 6.418 7.202 ( 11.486 6.409 0.000) 13.153 7.352 ( -2.365 11.378 0.000) 11.621 7.712 ( 4.309 -2.406 -0.000) 4.935 7.836 ( -7.854 -2.744 -0.000) 8.319 9.225 ( 1.155 -3.743 -0.000) 3.917 9.259 ( -2.403 -4.972 -0.000) 5.522 9.743 ( 3.437 -0.636 -0.000) 3.496 9.828 ( -4.990 -0.899 -0.000) 5.070 10.438 ( 3.514 4.694 0.000) 5.863 10.480 ( -0.375 3.727 0.000) 3.746 10.594 ( 2.532 -0.619 -0.000) 2.607 10.651 ( -2.641 0.450 0.000) 2.679 ======================= Grid point 95 (37/63) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 0.000 -0.000 1.513) 1.513 1.197 ( 0.000 -0.000 11.920) 11.920 1.227 ( 0.000 -0.000 3.508) 3.508 1.729 ( 0.000 0.000 -5.357) 5.357 1.831 ( 0.000 -0.000 7.031) 7.031 1.960 ( 0.000 0.000 -0.585) 0.585 2.133 ( 0.000 -0.000 0.636) 0.636 2.374 ( 0.000 0.000 -3.930) 3.930 2.542 ( 0.000 0.000 -0.069) 0.069 2.604 ( 0.000 0.000 -0.918) 0.918 2.661 ( 0.000 -0.000 5.068) 5.068 2.699 ( 0.000 0.000 -3.508) 3.508 2.939 ( 0.000 0.000 -2.482) 2.482 3.117 ( 0.000 -0.000 5.047) 5.047 3.363 ( 0.000 0.000 -5.133) 5.133 3.395 ( 0.000 -0.000 1.371) 1.371 3.586 ( 0.000 -0.000 10.108) 10.108 4.207 ( 0.000 0.000 -5.346) 5.346 4.291 ( 0.000 -0.000 2.019) 2.019 4.594 ( 0.000 -0.000 1.684) 1.684 4.663 ( 0.000 -0.000 1.094) 1.094 4.849 ( 0.000 -0.000 2.097) 2.097 4.899 ( 0.000 0.000 -4.953) 4.953 4.919 ( 0.000 -0.000 5.520) 5.520 5.197 ( 0.000 -0.000 7.880) 7.880 5.208 ( 0.000 -0.000 5.553) 5.553 5.612 ( 0.000 -0.000 4.862) 4.862 5.695 ( 0.000 0.000 -1.700) 1.700 5.927 ( 0.000 0.000 -0.537) 0.537 6.320 ( 0.000 0.000 -0.151) 0.151 6.755 ( 0.000 0.000 -1.507) 1.507 6.976 ( 0.000 -0.000 1.172) 1.172 7.790 ( 0.000 0.000 -0.423) 0.423 8.041 ( 0.000 0.000 -7.956) 7.956 9.298 ( 0.000 -0.000 2.568) 2.568 9.343 ( 0.000 -0.000 2.478) 2.478 9.790 ( 0.000 0.000 -2.505) 2.505 9.823 ( 0.000 -0.000 2.825) 2.825 10.177 ( 0.000 -0.000 2.011) 2.011 10.214 ( 0.000 0.000 -3.013) 3.013 10.565 ( 0.000 -0.000 1.418) 1.418 10.812 ( 0.000 0.000 -3.143) 3.143 ======================= Grid point 96 (38/63) ======================= q-point: ( 0.20 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 10.174 -0.000 0.868) 10.211 1.085 ( -2.581 -0.000 5.768) 6.320 1.420 ( 9.869 -0.000 7.851) 12.611 1.564 ( -9.131 -0.000 0.031) 9.131 1.923 ( -2.684 0.000 -0.330) 2.705 1.967 ( 5.311 -0.000 0.203) 5.315 2.171 ( 4.474 -0.000 2.643) 5.196 2.353 ( -1.560 0.000 -5.372) 5.594 2.500 ( -6.485 0.000 -2.042) 6.799 2.504 ( -3.212 -0.000 1.743) 3.654 2.725 ( 4.898 -0.000 3.250) 5.878 2.790 ( 4.824 0.000 -4.294) 6.458 2.970 ( 2.877 0.000 -2.165) 3.600 3.110 ( -0.318 -0.000 3.764) 3.777 3.308 ( -5.405 -0.000 6.891) 8.758 3.334 ( -2.577 0.000 -3.279) 4.171 3.726 ( 10.846 -0.000 6.023) 12.407 4.229 ( 1.921 0.000 -4.556) 4.944 4.303 ( 0.965 -0.000 1.670) 1.929 4.549 ( -5.957 -0.000 4.219) 7.299 4.652 ( -0.971 -0.000 0.176) 0.987 4.730 ( -7.407 -0.000 0.395) 7.417 4.919 ( 1.653 0.000 -3.344) 3.730 4.949 ( 0.824 -0.000 4.168) 4.249 5.184 ( -0.898 -0.000 7.191) 7.247 5.203 ( -0.159 -0.000 5.479) 5.482 5.632 ( 1.757 -0.000 4.584) 4.909 5.710 ( 0.762 0.000 -0.470) 0.895 5.933 ( 0.881 0.000 -0.196) 0.903 6.253 ( -6.149 -0.000 0.587) 6.177 6.803 ( 4.390 0.000 -2.139) 4.883 6.981 ( 0.198 -0.000 0.135) 0.240 7.795 ( 0.652 0.000 -0.737) 0.984 7.998 ( -3.992 0.000 -6.824) 7.906 9.301 ( 0.310 -0.000 2.655) 2.673 9.336 ( -0.595 -0.000 2.641) 2.707 9.776 ( -1.096 0.000 -1.919) 2.210 9.796 ( -2.041 -0.000 2.487) 3.218 10.217 ( 3.218 -0.000 1.226) 3.444 10.243 ( 2.437 0.000 -2.809) 3.719 10.573 ( 0.911 -0.000 1.148) 1.466 10.776 ( -3.392 0.000 -2.674) 4.319 ======================= Grid point 97 (39/63) ======================= q-point: ( 0.40 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 4.105 -0.000 1.868) 4.510 1.184 ( -0.057 0.000 -1.075) 1.076 1.462 ( 1.413 -0.000 3.968) 4.212 1.528 ( -0.722 -0.000 5.987) 6.030 1.917 ( 3.104 -0.000 1.188) 3.324 1.991 ( -2.267 -0.000 0.139) 2.271 2.297 ( 6.537 -0.000 4.212) 7.776 2.336 ( 0.302 0.000 -6.368) 6.375 2.387 ( -4.100 0.000 -5.547) 6.898 2.421 ( -4.953 -0.000 2.538) 5.565 2.810 ( 2.988 0.000 -1.605) 3.392 2.840 ( 0.147 0.000 -5.583) 5.585 3.045 ( 4.163 -0.000 0.449) 4.187 3.108 ( -1.094 -0.000 2.428) 2.663 3.236 ( -0.690 -0.000 8.215) 8.244 3.274 ( -3.114 -0.000 2.163) 3.792 3.982 ( 14.275 -0.000 4.786) 15.056 4.243 ( -5.127 0.000 -0.343) 5.139 4.316 ( 0.110 -0.000 0.617) 0.627 4.343 ( -8.317 -0.000 4.189) 9.312 4.635 ( -0.405 0.000 -1.559) 1.611 4.646 ( -1.686 0.000 -2.349) 2.892 4.948 ( 0.890 -0.000 0.907) 1.271 4.955 ( 0.035 -0.000 3.826) 3.826 5.180 ( 0.609 -0.000 5.094) 5.130 5.197 ( -0.683 -0.000 4.449) 4.501 5.672 ( 2.014 -0.000 3.721) 4.231 5.706 ( -1.119 -0.000 2.007) 2.298 5.982 ( 4.330 -0.000 0.606) 4.372 6.106 ( -7.528 -0.000 1.243) 7.630 6.902 ( 4.621 0.000 -2.729) 5.367 6.968 ( -1.817 0.000 -1.758) 2.528 7.826 ( 2.683 0.000 -1.928) 3.304 7.903 ( -4.757 0.000 -4.269) 6.391 9.310 ( 0.536 -0.000 2.814) 2.865 9.322 ( -0.702 -0.000 2.843) 2.928 9.758 ( -0.435 0.000 -0.499) 0.662 9.763 ( -0.995 -0.000 1.201) 1.560 10.274 ( 1.951 0.000 -0.208) 1.962 10.284 ( 1.037 0.000 -1.786) 2.065 10.611 ( 3.039 -0.000 0.053) 3.039 10.691 ( -4.564 0.000 -1.502) 4.805 ======================= Grid point 100 (40/63) ======================= q-point: ( 0.00 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 0.000 -4.186 -2.361) 4.806 1.284 ( 0.000 -11.135 5.622) 12.474 1.338 ( 0.000 4.957 5.267) 7.233 1.697 ( 0.000 5.131 -0.717) 5.181 1.873 ( 0.000 -7.228 -0.294) 7.234 2.021 ( 0.000 3.924 5.659) 6.886 2.031 ( 0.000 -12.639 -1.133) 12.689 2.375 ( 0.000 10.172 -6.063) 11.842 2.509 ( 0.000 -2.112 -7.028) 7.339 2.515 ( 0.000 -2.797 -1.152) 3.025 2.608 ( 0.000 2.664 -5.964) 6.533 2.650 ( 0.000 3.164 -3.226) 4.519 3.033 ( 0.000 -7.581 -4.275) 8.703 3.076 ( 0.000 1.192 9.695) 9.768 3.391 ( 0.000 7.771 1.011) 7.836 3.420 ( 0.000 -0.666 1.650) 1.779 3.849 ( 0.000 -0.536 16.055) 16.064 4.094 ( 0.000 -2.098 -4.752) 5.194 4.347 ( 0.000 2.780 1.417) 3.120 4.608 ( 0.000 -0.215 -0.798) 0.827 4.685 ( 0.000 -0.831 2.181) 2.334 4.807 ( 0.000 0.188 -5.720) 5.723 4.837 ( 0.000 -0.126 -2.742) 2.744 5.005 ( 0.000 -0.149 4.369) 4.372 5.280 ( 0.000 -5.130 8.425) 9.863 5.395 ( 0.000 3.812 8.606) 9.412 5.653 ( 0.000 -2.545 1.057) 2.756 5.716 ( 0.000 1.796 3.216) 3.683 5.920 ( 0.000 2.082 -1.844) 2.781 6.293 ( 0.000 -1.188 -2.100) 2.413 6.733 ( 0.000 0.170 -0.949) 0.964 6.994 ( 0.000 -0.130 0.850) 0.860 7.783 ( 0.000 -1.009 0.147) 1.020 7.931 ( 0.000 0.282 -3.898) 3.908 9.317 ( 0.000 -3.554 3.250) 4.817 9.415 ( 0.000 2.586 2.411) 3.535 9.756 ( 0.000 0.233 -1.457) 1.475 9.879 ( 0.000 0.320 3.149) 3.165 10.167 ( 0.000 -0.251 -2.060) 2.076 10.219 ( 0.000 0.418 2.463) 2.498 10.585 ( 0.000 -0.414 1.034) 1.114 10.753 ( 0.000 -0.007 -3.340) 3.340 ======================= Grid point 101 (41/63) ======================= q-point: ( 0.20 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 8.457 -3.716 -3.409) 9.846 1.154 ( -5.316 -2.897 2.908) 6.716 1.455 ( 2.773 -5.422 3.685) 7.118 1.654 ( -1.262 7.033 2.001) 7.420 1.856 ( -0.924 -7.212 -1.857) 7.504 1.989 ( -0.843 -3.735 2.229) 4.430 2.147 ( 7.006 -5.120 0.930) 8.728 2.339 ( -2.520 6.797 -2.871) 7.797 2.429 ( -4.958 0.452 -7.331) 8.862 2.512 ( -1.350 1.183 0.482) 1.859 2.630 ( 1.269 -0.499 -8.826) 8.931 2.705 ( 2.987 3.342 -5.135) 6.816 3.039 ( 1.323 -4.797 -0.549) 5.007 3.110 ( 3.242 1.368 7.207) 8.020 3.355 ( -1.001 2.401 2.095) 3.340 3.467 ( 1.257 1.681 6.617) 6.942 3.885 ( 4.561 -0.515 10.935) 11.859 4.133 ( 3.505 -1.747 -3.866) 5.503 4.349 ( -0.046 2.254 0.953) 2.448 4.594 ( -1.731 -0.454 -0.103) 1.792 4.639 ( -3.901 -1.159 -0.134) 4.072 4.726 ( -9.211 1.016 -1.472) 9.383 4.863 ( 4.289 0.029 -2.956) 5.209 5.010 ( 0.310 -0.179 3.005) 3.027 5.260 ( -1.673 -4.735 7.846) 9.315 5.365 ( -2.160 3.323 6.685) 7.772 5.685 ( 2.158 -2.303 2.565) 4.067 5.739 ( 1.906 1.877 2.638) 3.757 5.931 ( 1.250 1.357 -0.946) 2.073 6.237 ( -5.179 -1.057 -1.522) 5.500 6.778 ( 4.042 0.107 -0.780) 4.118 6.991 ( -0.528 0.203 0.630) 0.847 7.782 ( -0.018 -1.079 -0.145) 1.089 7.903 ( -2.449 0.378 -3.262) 4.097 9.319 ( 0.140 -3.661 3.302) 4.932 9.413 ( -0.189 2.709 2.421) 3.638 9.749 ( -0.418 -0.166 -0.795) 0.913 9.847 ( -2.585 0.476 2.716) 3.779 10.201 ( 2.940 -0.081 -1.876) 3.489 10.249 ( 2.278 0.415 1.968) 3.039 10.588 ( 0.407 -0.468 0.846) 1.048 10.726 ( -2.501 0.105 -2.833) 3.780 ======================= Grid point 102 (42/63) ======================= q-point: ( 0.40 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -0.606 -5.166 -1.323) 5.367 1.147 ( 2.555 1.384 -4.205) 5.112 1.486 ( 3.698 -3.055 1.680) 5.083 1.600 ( -5.512 -0.588 1.361) 5.708 1.893 ( 3.422 -7.482 -0.880) 8.274 1.977 ( -0.587 -3.646 2.462) 4.438 2.229 ( 0.884 3.311 -3.874) 5.172 2.331 ( -2.895 3.579 -7.419) 8.731 2.343 ( 1.861 -0.927 0.352) 2.109 2.477 ( -1.980 -0.612 5.023) 5.434 2.635 ( -0.194 -0.486 -12.607) 12.618 2.738 ( 0.514 5.122 -5.589) 7.599 3.089 ( 2.500 -2.873 2.104) 4.351 3.176 ( 2.221 3.147 3.137) 4.968 3.361 ( 1.341 -1.218 7.716) 7.926 3.445 ( -2.527 0.788 11.398) 11.701 4.053 ( 11.240 -1.226 3.457) 11.823 4.203 ( 1.676 -0.856 -1.899) 2.674 4.332 ( -1.894 -0.091 0.656) 2.007 4.432 ( -11.252 0.532 3.868) 11.910 4.581 ( -1.084 -0.416 -2.818) 3.048 4.615 ( -1.868 1.963 -3.375) 4.328 4.953 ( 4.031 -0.337 -0.240) 4.052 5.007 ( -1.088 -0.102 1.876) 2.171 5.229 ( -0.978 -4.543 6.853) 8.280 5.330 ( -1.088 3.240 4.623) 5.749 5.716 ( 0.791 -2.180 3.785) 4.439 5.774 ( 1.122 2.310 2.650) 3.691 5.981 ( 3.821 -0.806 0.041) 3.906 6.111 ( -6.376 -0.077 -0.429) 6.391 6.870 ( 4.234 -0.606 -0.458) 4.301 6.964 ( -2.098 1.285 0.128) 2.464 7.788 ( 0.641 -1.705 -1.121) 2.139 7.851 ( -2.149 1.035 -1.710) 2.935 9.321 ( 0.090 -3.822 3.390) 5.110 9.409 ( -0.134 2.858 2.421) 3.748 9.748 ( 0.219 -1.178 0.792) 1.436 9.800 ( -1.630 1.230 1.389) 2.470 10.260 ( 2.191 -0.088 -0.900) 2.370 10.283 ( 0.728 0.587 0.616) 1.120 10.605 ( 1.347 -0.873 -0.066) 1.606 10.667 ( -2.756 0.612 -1.425) 3.163 ======================= Grid point 105 (43/63) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 0.000 -2.446 -0.173) 2.452 1.263 ( 0.000 -8.077 7.212) 10.828 1.497 ( 0.000 6.104 4.645) 7.671 1.621 ( 0.000 -6.989 -7.464) 10.226 1.710 ( 0.000 -12.548 -4.031) 13.180 1.916 ( 0.000 -8.811 1.168) 8.888 2.123 ( 0.000 -1.534 2.978) 3.350 2.273 ( 0.000 -4.160 -7.194) 8.310 2.458 ( 0.000 6.086 -1.392) 6.243 2.465 ( 0.000 -0.308 -1.471) 1.503 2.587 ( 0.000 3.066 -4.558) 5.493 2.674 ( 0.000 5.537 -0.351) 5.548 2.788 ( 0.000 -8.023 -7.500) 10.983 3.299 ( 0.000 5.398 7.817) 9.500 3.429 ( 0.000 -1.920 1.101) 2.213 3.521 ( 0.000 6.021 4.420) 7.470 4.010 ( 0.000 0.005 -3.179) 3.179 4.060 ( 0.000 -1.910 9.632) 9.819 4.397 ( 0.000 1.959 0.843) 2.133 4.521 ( 0.000 -1.031 -7.813) 7.881 4.712 ( 0.000 0.442 -5.346) 5.364 4.736 ( 0.000 -2.175 4.839) 5.306 4.790 ( 0.000 -0.538 -1.067) 1.195 5.063 ( 0.000 -0.338 2.613) 2.635 5.367 ( 0.000 -5.486 8.956) 10.503 5.551 ( 0.000 0.565 5.411) 5.440 5.636 ( 0.000 -2.916 0.967) 3.072 5.789 ( 0.000 0.506 3.099) 3.140 5.910 ( 0.000 3.732 -3.585) 5.175 6.226 ( 0.000 -2.197 -2.833) 3.585 6.730 ( 0.000 0.978 -0.216) 1.001 7.000 ( 0.000 -0.664 0.352) 0.752 7.757 ( 0.000 -2.697 -0.205) 2.705 7.930 ( 0.000 3.235 0.488) 3.271 9.330 ( 0.000 -3.987 3.459) 5.279 9.470 ( 0.000 0.489 1.654) 1.725 9.739 ( 0.000 0.285 -1.153) 1.188 9.939 ( 0.000 0.402 3.378) 3.402 10.136 ( 0.000 -0.139 -1.184) 1.192 10.270 ( 0.000 0.800 2.463) 2.590 10.589 ( 0.000 -0.955 0.441) 1.052 10.705 ( 0.000 1.159 -2.899) 3.122 ======================= Grid point 106 (44/63) ======================= q-point: ( 0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 7.640 -2.287 -1.689) 8.152 1.180 ( -5.769 -4.023 6.676) 9.697 1.470 ( -2.959 -3.207 1.460) 4.601 1.623 ( -1.005 -8.455 -3.615) 9.250 1.726 ( 1.712 -5.019 -3.499) 6.353 1.954 ( 2.035 -5.009 0.184) 5.410 2.107 ( 0.020 -5.220 -0.253) 5.226 2.259 ( -0.591 -3.301 -6.195) 7.044 2.393 ( -3.518 1.701 -0.207) 3.913 2.475 ( -2.336 1.578 -5.555) 6.229 2.584 ( 0.937 3.561 0.067) 3.683 2.701 ( 2.886 5.353 -1.783) 6.337 2.894 ( 8.088 -5.175 -5.618) 11.125 3.280 ( -1.893 5.024 3.983) 6.685 3.430 ( 1.508 -1.682 5.721) 6.151 3.586 ( 4.398 3.571 4.794) 7.421 4.012 ( -0.572 -2.091 3.519) 4.133 4.090 ( 4.143 0.353 1.115) 4.305 4.374 ( -2.396 0.491 -0.713) 2.548 4.511 ( -0.984 -0.556 -5.782) 5.891 4.649 ( -3.797 0.191 0.092) 3.803 4.706 ( -6.317 -1.227 -0.164) 6.437 4.822 ( 4.369 -0.463 -1.452) 4.628 5.051 ( -0.942 0.040 1.949) 2.165 5.344 ( -2.180 -4.810 8.198) 9.752 5.477 ( -4.479 -0.900 4.069) 6.118 5.693 ( 3.599 -1.870 1.430) 4.301 5.805 ( 1.198 0.046 3.082) 3.307 5.928 ( 1.623 1.973 -2.009) 3.250 6.184 ( -3.838 -1.823 -2.217) 4.792 6.782 ( 4.613 1.231 0.438) 4.794 7.004 ( 0.175 0.354 0.548) 0.675 7.755 ( -0.181 -2.521 -0.064) 2.528 7.908 ( -1.989 2.950 0.496) 3.592 9.332 ( 0.182 -3.981 3.522) 5.318 9.466 ( -0.377 0.390 1.362) 1.466 9.741 ( 0.314 -0.106 -0.324) 0.463 9.899 ( -3.255 0.165 2.857) 4.334 10.178 ( 3.548 0.408 -0.955) 3.697 10.293 ( 1.651 1.010 2.100) 2.855 10.588 ( -0.032 -1.026 0.292) 1.068 10.688 ( -1.477 1.189 -2.356) 3.025 ======================= Grid point 107 (45/63) ======================= q-point: ( 0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 4.133 -1.484 -0.422) 4.412 1.090 ( -2.665 -2.055 2.380) 4.122 1.449 ( 1.957 -5.632 -0.107) 5.964 1.543 ( -5.617 -8.933 -1.039) 10.603 1.758 ( 0.772 -4.753 -3.077) 5.715 1.962 ( -0.565 -3.506 -0.752) 3.629 2.146 ( 3.013 -2.728 -6.089) 7.321 2.265 ( -0.559 -1.120 -6.137) 6.263 2.343 ( 0.169 -2.094 0.447) 2.147 2.399 ( -3.968 0.095 -3.493) 5.287 2.616 ( 1.218 3.733 2.554) 4.684 2.746 ( 1.171 6.709 -2.879) 7.394 3.057 ( 6.972 -2.331 -2.283) 7.698 3.220 ( -3.930 2.765 -2.017) 5.212 3.502 ( 4.704 -2.356 9.997) 11.296 3.624 ( -1.451 0.061 9.277) 9.390 4.052 ( 5.618 -2.104 -0.633) 6.033 4.164 ( -0.566 0.017 -2.971) 3.024 4.332 ( 1.514 -0.761 -0.008) 1.694 4.457 ( -6.197 1.154 -1.412) 6.460 4.564 ( -3.955 -0.380 0.935) 4.081 4.587 ( -2.118 0.836 -1.118) 2.536 4.925 ( 5.362 -0.704 -2.211) 5.842 5.016 ( -3.086 0.050 -0.579) 3.140 5.303 ( -1.111 -4.504 7.313) 8.660 5.409 ( -1.964 -1.019 2.935) 3.676 5.760 ( 2.375 -1.733 3.827) 4.826 5.827 ( 0.902 -0.413 2.106) 2.328 5.959 ( 1.032 -2.044 -0.755) 2.411 6.099 ( -3.368 0.309 -1.020) 3.533 6.878 ( 3.776 1.052 1.420) 4.169 6.995 ( -1.016 2.338 0.710) 2.646 7.753 ( 0.006 -2.305 0.204) 2.314 7.869 ( -1.346 2.507 0.447) 2.880 9.336 ( 0.133 -3.960 3.654) 5.390 9.458 ( -0.289 0.183 0.878) 0.942 9.757 ( 1.106 -0.887 1.537) 2.091 9.836 ( -2.429 0.355 1.536) 2.896 10.251 ( 2.988 0.643 -0.278) 3.069 10.311 ( -0.173 1.636 1.004) 1.927 10.588 ( 0.018 -1.241 -0.237) 1.264 10.659 ( -1.014 1.303 -1.063) 1.964 ======================= Grid point 110 (46/63) ======================= q-point: ( 0.00 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 0.000 2.033 1.981) 2.839 1.193 ( 0.000 -8.464 -8.407) 11.929 1.441 ( 0.000 -16.625 -5.049) 17.375 1.511 ( 0.000 -7.469 10.176) 12.623 1.639 ( 0.000 4.376 3.585) 5.657 1.768 ( 0.000 -10.361 -3.528) 10.945 2.087 ( 0.000 -5.978 -0.877) 6.042 2.112 ( 0.000 -7.447 -3.548) 8.249 2.294 ( 0.000 -13.009 -11.238) 17.191 2.463 ( 0.000 2.281 -0.538) 2.343 2.616 ( 0.000 6.959 2.518) 7.401 2.719 ( 0.000 3.934 -1.239) 4.125 2.757 ( 0.000 5.798 1.204) 5.921 3.410 ( 0.000 -2.939 0.259) 2.951 3.431 ( 0.000 5.180 0.282) 5.187 3.717 ( 0.000 4.570 10.004) 10.998 3.987 ( 0.000 2.456 -1.254) 2.757 4.135 ( 0.000 -2.594 1.679) 3.090 4.380 ( 0.000 2.031 -6.558) 6.866 4.425 ( 0.000 0.968 0.449) 1.067 4.642 ( 0.000 0.825 -3.402) 3.501 4.726 ( 0.000 -3.982 0.006) 3.982 4.828 ( 0.000 -2.371 4.836) 5.386 5.090 ( 0.000 -0.411 1.159) 1.229 5.443 ( 0.000 -6.175 7.266) 9.535 5.590 ( 0.000 -2.662 1.377) 2.997 5.610 ( 0.000 -3.856 0.688) 3.917 5.830 ( 0.000 -0.493 1.520) 1.598 5.879 ( 0.000 3.345 -5.336) 6.298 6.159 ( 0.000 -1.743 -1.733) 2.458 6.748 ( 0.000 1.825 0.222) 1.838 6.990 ( 0.000 -1.255 -0.013) 1.255 7.726 ( 0.000 -2.978 0.624) 3.043 7.982 ( 0.000 3.720 -0.315) 3.733 9.333 ( 0.000 -4.419 2.539) 5.096 9.485 ( 0.000 -1.310 0.841) 1.557 9.715 ( 0.000 -0.539 -1.443) 1.540 10.007 ( 0.000 1.218 3.091) 3.322 10.122 ( 0.000 0.004 -0.470) 0.470 10.319 ( 0.000 1.215 1.603) 2.011 10.583 ( 0.000 -0.917 0.440) 1.017 10.679 ( 0.000 1.907 -2.354) 3.029 ======================= Grid point 111 (47/63) ======================= q-point: ( 0.20 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 5.552 0.383 1.700) 5.819 1.186 ( -0.739 -6.203 -4.429) 7.658 1.366 ( -3.779 -12.541 -0.401) 13.104 1.508 ( -2.993 -8.734 5.600) 10.798 1.650 ( 1.253 -1.664 0.312) 2.106 1.837 ( 4.668 -4.775 -5.246) 8.492 2.018 ( -3.595 -6.983 -1.552) 8.006 2.118 ( -1.088 -4.052 -4.050) 5.832 2.285 ( -0.397 -9.257 -5.849) 10.957 2.498 ( 0.756 1.658 0.355) 1.856 2.600 ( 1.058 2.572 0.597) 2.845 2.738 ( 2.109 1.475 -0.533) 2.628 2.818 ( 5.072 5.286 -1.759) 7.534 3.351 ( -5.301 2.531 0.022) 5.874 3.481 ( 4.639 -0.935 1.406) 4.937 3.759 ( 3.414 3.624 9.493) 10.719 4.019 ( 0.576 0.638 -0.302) 0.911 4.110 ( -0.069 -0.868 -0.263) 0.910 4.322 ( -3.873 1.040 -4.059) 5.707 4.455 ( 1.455 0.808 -1.322) 2.125 4.638 ( -1.941 0.549 -0.998) 2.251 4.690 ( -3.808 -3.471 0.743) 5.206 4.799 ( -0.057 -1.721 0.285) 1.745 5.078 ( -1.958 0.277 0.914) 2.179 5.405 ( -3.712 -5.833 5.670) 8.942 5.484 ( -5.206 -4.626 0.936) 7.027 5.688 ( 4.522 -2.563 1.279) 5.353 5.836 ( 0.760 -1.204 1.015) 1.749 5.903 ( 1.563 0.376 -2.385) 2.876 6.126 ( -2.942 -1.717 -1.868) 3.885 6.822 ( 6.313 2.882 1.024) 7.015 7.021 ( 2.215 1.202 0.471) 2.564 7.731 ( 0.564 -2.727 1.085) 2.988 7.950 ( -2.800 3.157 -0.665) 4.272 9.338 ( 0.416 -4.372 2.720) 5.165 9.469 ( -1.405 -1.822 0.158) 2.306 9.727 ( 1.344 -0.765 -0.614) 1.664 9.946 ( -4.529 0.008 2.183) 5.028 10.182 ( 4.636 1.538 0.184) 4.888 10.342 ( 1.544 1.794 1.376) 2.737 10.581 ( -0.148 -0.929 0.551) 1.091 10.669 ( -0.862 1.733 -2.071) 2.835 ======================= Grid point 112 (48/63) ======================= q-point: ( 0.40 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 4.365 -3.671 3.149) 6.515 1.155 ( -2.165 -1.533 1.570) 3.082 1.340 ( 0.985 -10.119 -1.289) 10.249 1.425 ( -3.851 -8.355 2.496) 9.533 1.677 ( 1.058 -3.996 -1.025) 4.259 1.854 ( -1.621 -5.405 -5.099) 7.606 2.009 ( 1.893 -3.994 -5.076) 6.731 2.069 ( -3.352 -2.330 -7.445) 8.491 2.327 ( 4.824 -3.666 0.622) 6.091 2.437 ( -5.060 2.302 2.096) 5.941 2.670 ( 2.805 -1.388 1.303) 3.390 2.765 ( 0.395 1.914 -2.140) 2.897 2.977 ( 10.322 0.368 -3.393) 10.872 3.200 ( -9.400 1.492 -2.440) 9.825 3.611 ( 7.319 -2.332 5.206) 9.279 3.781 ( -3.305 -0.609 8.163) 8.827 4.009 ( 2.401 0.150 -2.220) 3.273 4.111 ( -3.660 1.265 -2.380) 4.545 4.319 ( 5.557 0.883 -1.218) 5.757 4.449 ( -3.684 0.928 -1.054) 3.943 4.566 ( -2.584 -0.956 0.672) 2.836 4.595 ( -3.915 -1.761 1.363) 4.504 4.869 ( 5.754 -0.683 -2.700) 6.393 4.996 ( -5.969 0.181 -1.627) 6.189 5.346 ( -0.979 -5.789 4.395) 7.334 5.409 ( -2.398 -4.681 1.039) 5.361 5.792 ( 5.122 -2.835 2.649) 6.426 5.847 ( -0.208 -2.542 2.259) 3.407 5.914 ( -0.721 -2.957 0.039) 3.044 6.065 ( -2.150 -0.625 -3.282) 3.972 6.950 ( 5.052 4.527 2.475) 7.221 7.043 ( -0.428 3.931 0.596) 3.999 7.747 ( 0.745 -2.295 2.456) 3.443 7.892 ( -2.202 2.082 -1.883) 3.568 9.347 ( 0.405 -4.272 3.314) 5.422 9.442 ( -0.965 -2.539 -1.030) 2.904 9.770 ( 2.645 -1.036 1.047) 3.027 9.856 ( -3.922 -0.663 0.940) 4.087 10.273 ( 3.615 2.194 0.931) 4.330 10.353 ( -0.638 3.017 0.278) 3.096 10.579 ( -0.024 -0.915 1.094) 1.426 10.653 ( -0.534 1.355 -1.726) 2.259 ======================= Grid point 115 (49/63) ======================= q-point: ( 0.00 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 0.000 6.271 0.000) 6.271 0.935 ( 0.000 -15.093 -0.000) 15.093 1.158 ( 0.000 -20.743 -0.000) 20.743 1.521 ( 0.000 -15.196 -0.000) 15.196 1.676 ( 0.000 0.467 0.000) 0.467 1.726 ( 0.000 4.280 0.000) 4.280 1.889 ( 0.000 -13.299 -0.000) 13.299 1.989 ( 0.000 -6.824 -0.000) 6.824 2.099 ( 0.000 -2.531 -0.000) 2.531 2.488 ( 0.000 2.295 0.000) 2.295 2.683 ( 0.000 0.787 0.000) 0.787 2.781 ( 0.000 6.295 0.000) 6.295 2.829 ( 0.000 3.390 0.000) 3.390 3.375 ( 0.000 -2.588 -0.000) 2.588 3.473 ( 0.000 1.488 0.000) 1.488 3.892 ( 0.000 4.532 0.000) 4.532 4.020 ( 0.000 4.169 0.000) 4.169 4.088 ( 0.000 -1.587 -0.000) 1.587 4.376 ( 0.000 4.157 0.000) 4.157 4.437 ( 0.000 0.312 0.000) 0.312 4.624 ( 0.000 1.222 0.000) 1.222 4.674 ( 0.000 -3.946 -0.000) 3.946 4.837 ( 0.000 -4.277 -0.000) 4.277 5.095 ( 0.000 -0.480 -0.000) 0.480 5.420 ( 0.000 -8.610 -0.000) 8.610 5.565 ( 0.000 -4.446 -0.000) 4.446 5.588 ( 0.000 -1.871 -0.000) 1.871 5.828 ( 0.000 0.462 0.000) 0.462 5.832 ( 0.000 -1.066 -0.000) 1.066 6.129 ( 0.000 -0.420 -0.000) 0.420 6.776 ( 0.000 2.114 0.000) 2.114 6.972 ( 0.000 -1.562 -0.000) 1.562 7.697 ( 0.000 -3.104 -0.000) 3.104 8.011 ( 0.000 2.908 0.000) 2.908 9.301 ( 0.000 -4.587 -0.000) 4.587 9.473 ( 0.000 -1.861 -0.000) 1.861 9.689 ( 0.000 -0.862 -0.000) 0.862 10.059 ( 0.000 1.897 0.000) 1.897 10.118 ( 0.000 0.070 0.000) 0.070 10.350 ( 0.000 1.446 0.000) 1.446 10.583 ( 0.000 -0.387 -0.000) 0.387 10.673 ( 0.000 1.441 0.000) 1.441 ======================= Grid point 116 (50/63) ======================= q-point: ( 0.20 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 4.106 4.068 0.000) 5.780 0.986 ( 5.013 -12.946 -0.000) 13.883 1.148 ( -0.033 -17.618 -0.000) 17.618 1.539 ( -4.971 -4.865 -0.000) 6.955 1.615 ( -0.840 -3.373 -0.000) 3.476 1.756 ( 1.770 -1.108 -0.000) 2.088 1.902 ( -0.730 -5.961 -0.000) 6.005 2.025 ( 6.583 -9.344 -0.000) 11.430 2.084 ( -1.510 -4.751 -0.000) 4.985 2.501 ( 1.976 0.345 0.000) 2.006 2.657 ( -4.565 1.786 0.000) 4.902 2.755 ( 0.270 2.598 0.000) 2.612 2.870 ( 3.154 4.061 0.000) 5.142 3.366 ( -4.569 -0.370 -0.000) 4.584 3.477 ( 3.876 -0.695 -0.000) 3.938 3.930 ( 3.556 4.042 0.000) 5.383 3.991 ( -5.817 -0.974 -0.000) 5.898 4.102 ( 3.781 2.098 0.000) 4.324 4.319 ( -4.052 2.932 0.000) 5.001 4.451 ( 0.915 0.311 0.000) 0.967 4.638 ( -1.694 -0.310 -0.000) 1.722 4.647 ( -2.128 -3.025 -0.000) 3.699 4.778 ( -2.002 -2.543 -0.000) 3.236 5.089 ( -2.200 0.049 0.000) 2.201 5.378 ( -4.801 -7.892 -0.000) 9.238 5.416 ( -6.574 -6.247 -0.000) 9.069 5.674 ( 4.782 -2.849 -0.000) 5.567 5.812 ( 0.418 -2.310 -0.000) 2.347 5.871 ( 1.721 -1.696 -0.000) 2.416 6.083 ( -3.946 -1.929 -0.000) 4.393 6.874 ( 8.203 3.630 0.000) 8.970 7.056 ( 5.796 3.676 0.000) 6.864 7.713 ( 1.638 -2.783 -0.000) 3.229 7.966 ( -4.208 2.056 0.000) 4.683 9.308 ( 0.757 -4.600 -0.000) 4.662 9.437 ( -2.938 -3.094 -0.000) 4.267 9.709 ( 1.915 -0.955 -0.000) 2.140 9.965 ( -5.802 -0.368 -0.000) 5.813 10.216 ( 6.057 3.091 0.000) 6.800 10.380 ( 1.922 2.265 0.000) 2.971 10.584 ( 0.252 -0.433 -0.000) 0.501 10.662 ( -0.989 1.307 0.000) 1.639 ======================= Grid point 117 (51/63) ======================= q-point: ( 0.40 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 4.984 -0.345 -0.000) 4.996 1.093 ( 1.818 -5.742 -0.000) 6.023 1.179 ( 5.433 -11.734 -0.000) 12.931 1.359 ( -10.232 -5.459 -0.000) 11.597 1.639 ( 2.187 -4.843 -0.000) 5.314 1.706 ( -4.246 -5.695 -0.000) 7.104 1.933 ( 2.194 -0.315 -0.000) 2.216 1.995 ( -4.114 0.569 0.000) 4.153 2.259 ( 12.202 -7.696 -0.000) 14.426 2.472 ( -8.173 -0.040 -0.000) 8.173 2.637 ( 5.501 -3.563 -0.000) 6.554 2.736 ( -3.052 -1.994 -0.000) 3.646 2.984 ( 8.608 3.869 0.000) 9.438 3.195 ( -10.915 1.374 0.000) 11.001 3.622 ( 9.251 -2.776 -0.000) 9.659 3.821 ( -9.963 -3.283 -0.000) 10.490 4.023 ( 5.400 3.384 0.000) 6.373 4.126 ( -3.678 2.985 0.000) 4.737 4.322 ( 5.956 1.334 0.000) 6.103 4.445 ( -3.202 0.147 0.000) 3.205 4.557 ( -3.061 -1.480 -0.000) 3.400 4.575 ( -3.431 -2.808 -0.000) 4.433 4.838 ( 6.055 -0.120 -0.000) 6.056 4.981 ( -7.462 0.061 0.000) 7.462 5.306 ( -0.229 -7.335 -0.000) 7.339 5.340 ( -2.804 -7.099 -0.000) 7.632 5.775 ( 4.442 -3.737 -0.000) 5.805 5.821 ( -0.267 -3.791 -0.000) 3.801 5.909 ( 2.550 -2.565 -0.000) 3.617 5.989 ( -4.983 -2.717 -0.000) 5.675 7.041 ( 7.080 6.097 0.000) 9.343 7.120 ( -0.273 7.161 0.000) 7.166 7.766 ( 3.744 -1.811 -0.000) 4.159 7.862 ( -5.521 0.021 0.000) 5.521 9.333 ( 1.703 -4.583 -0.000) 4.889 9.378 ( -2.718 -4.277 -0.000) 5.067 9.765 ( 3.637 -1.110 -0.000) 3.803 9.853 ( -5.080 -1.041 -0.000) 5.186 10.327 ( 4.591 3.924 0.000) 6.039 10.390 ( -1.350 3.425 0.000) 3.682 10.601 ( 1.481 -0.078 -0.000) 1.483 10.635 ( -1.656 0.781 0.000) 1.831 ======================= Grid point 140 (52/63) ======================= q-point: ( 0.00 0.38 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 0.000 0.000 -2.078) 2.078 1.399 ( 0.000 -0.000 5.512) 5.512 1.426 ( 0.000 -0.000 0.153) 0.153 1.689 ( 0.000 -0.000 5.568) 5.568 1.894 ( 0.000 0.000 -2.621) 2.621 2.130 ( 0.000 -0.000 7.862) 7.862 2.152 ( 0.000 0.000 -0.715) 0.715 2.185 ( 0.000 0.000 -1.377) 1.377 2.444 ( 0.000 0.000 -3.269) 3.269 2.461 ( 0.000 0.000 -6.752) 6.752 2.526 ( 0.000 0.000 -0.957) 0.957 2.534 ( 0.000 0.000 -5.228) 5.228 2.978 ( 0.000 0.000 -9.278) 9.278 3.185 ( 0.000 -0.000 3.747) 3.747 3.422 ( 0.000 -0.000 9.394) 9.394 3.455 ( 0.000 -0.000 1.642) 1.642 4.016 ( 0.000 0.000 -4.738) 4.738 4.083 ( 0.000 -0.000 9.575) 9.575 4.367 ( 0.000 -0.000 2.079) 2.079 4.547 ( 0.000 0.000 -8.105) 8.105 4.707 ( 0.000 0.000 -5.409) 5.409 4.744 ( 0.000 -0.000 3.839) 3.839 4.807 ( 0.000 -0.000 0.926) 0.926 5.067 ( 0.000 -0.000 2.594) 2.594 5.479 ( 0.000 -0.000 7.284) 7.284 5.494 ( 0.000 -0.000 7.746) 7.746 5.678 ( 0.000 -0.000 0.712) 0.712 5.778 ( 0.000 -0.000 4.016) 4.016 5.859 ( 0.000 0.000 -3.539) 3.539 6.258 ( 0.000 0.000 -2.652) 2.652 6.717 ( 0.000 0.000 -0.656) 0.656 7.008 ( 0.000 -0.000 0.606) 0.606 7.809 ( 0.000 -0.000 1.512) 1.512 7.877 ( 0.000 0.000 -1.485) 1.485 9.405 ( 0.000 -0.000 3.275) 3.275 9.441 ( 0.000 -0.000 2.785) 2.785 9.736 ( 0.000 0.000 -0.686) 0.686 9.933 ( 0.000 -0.000 3.104) 3.104 10.138 ( 0.000 0.000 -1.324) 1.324 10.260 ( 0.000 -0.000 2.387) 2.387 10.601 ( 0.000 -0.000 0.508) 0.508 10.691 ( 0.000 0.000 -3.476) 3.476 ======================= Grid point 142 (53/63) ======================= q-point: ( 0.20 0.38 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 6.920 0.000 -2.873) 7.492 1.230 ( -7.431 -0.000 4.181) 8.527 1.599 ( 6.558 -0.000 0.556) 6.582 1.609 ( -5.867 -0.000 5.543) 8.071 1.871 ( -0.723 0.000 -2.935) 3.023 2.074 ( -1.401 -0.000 2.940) 3.257 2.173 ( -1.410 0.000 -0.315) 1.445 2.242 ( 1.231 0.000 -1.644) 2.054 2.395 ( -1.412 0.000 -0.644) 1.552 2.428 ( -1.049 0.000 -5.261) 5.365 2.554 ( 0.780 0.000 -5.322) 5.379 2.571 ( 2.187 0.000 -2.622) 3.414 3.022 ( 4.218 0.000 -5.051) 6.580 3.178 ( -0.538 -0.000 2.529) 2.586 3.460 ( 3.565 -0.000 10.261) 10.862 3.523 ( 5.702 -0.000 2.064) 6.064 4.061 ( -1.256 -0.000 7.288) 7.395 4.065 ( 4.354 0.000 -4.225) 6.066 4.369 ( -0.109 -0.000 2.075) 2.077 4.528 ( -2.235 0.000 -8.366) 8.659 4.632 ( -4.227 0.000 -1.068) 4.360 4.727 ( -7.531 -0.000 2.544) 7.949 4.827 ( 5.219 0.000 -1.136) 5.342 5.049 ( -1.388 -0.000 1.495) 2.040 5.432 ( -3.395 -0.000 6.482) 7.317 5.456 ( -3.099 -0.000 7.041) 7.693 5.719 ( 3.243 -0.000 0.627) 3.303 5.802 ( 1.722 -0.000 4.544) 4.860 5.898 ( 3.423 0.000 -1.776) 3.856 6.212 ( -4.370 0.000 -2.053) 4.828 6.768 ( 4.551 0.000 -0.250) 4.558 7.000 ( -0.948 -0.000 0.551) 1.097 7.803 ( -0.413 -0.000 1.306) 1.370 7.858 ( -1.675 0.000 -1.103) 2.005 9.408 ( 0.296 -0.000 3.141) 3.155 9.436 ( -0.409 -0.000 2.764) 2.794 9.742 ( 0.778 0.000 -0.046) 0.780 9.896 ( -3.159 -0.000 2.984) 4.346 10.173 ( 3.127 0.000 -1.313) 3.391 10.280 ( 1.399 -0.000 1.858) 2.326 10.602 ( 0.172 -0.000 0.418) 0.452 10.673 ( -1.650 0.000 -2.911) 3.346 ======================= Grid point 144 (54/63) ======================= q-point: ( 0.40 0.38 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 4.059 0.000 -1.037) 4.189 1.121 ( -3.487 -0.000 2.940) 4.562 1.543 ( 0.597 -0.000 2.650) 2.716 1.609 ( -4.003 0.000 -0.428) 4.025 1.939 ( 6.554 0.000 -3.571) 7.464 2.048 ( -2.604 0.000 -0.267) 2.618 2.140 ( -1.081 -0.000 0.813) 1.352 2.168 ( -4.688 0.000 -2.704) 5.412 2.420 ( 1.422 0.000 -3.056) 3.371 2.428 ( 0.353 0.000 -5.118) 5.130 2.572 ( 1.166 0.000 -1.707) 2.068 2.590 ( -0.256 0.000 -1.413) 1.436 3.114 ( 3.889 0.000 -1.328) 4.110 3.163 ( -1.226 -0.000 0.265) 1.254 3.550 ( 4.804 -0.000 10.971) 11.977 3.608 ( 0.613 -0.000 7.734) 7.758 4.094 ( 5.499 0.000 -0.350) 5.510 4.153 ( 2.695 0.000 -3.759) 4.626 4.355 ( -0.810 -0.000 1.204) 1.451 4.425 ( -7.989 0.000 -4.803) 9.322 4.564 ( -1.897 0.000 -0.386) 1.936 4.580 ( -4.173 -0.000 2.730) 4.987 4.934 ( 5.081 0.000 -2.079) 5.490 5.014 ( -2.593 0.000 -0.999) 2.779 5.382 ( -0.974 -0.000 5.642) 5.726 5.397 ( -2.230 -0.000 6.074) 6.470 5.787 ( 3.014 -0.000 2.583) 3.970 5.821 ( -0.215 -0.000 4.461) 4.466 5.983 ( 5.049 0.000 -0.434) 5.068 6.100 ( -6.203 0.000 -0.914) 6.270 6.873 ( 5.289 -0.000 0.267) 5.295 6.961 ( -3.164 -0.000 0.457) 3.197 7.801 ( 0.375 -0.000 0.696) 0.790 7.821 ( -1.641 0.000 -0.214) 1.655 9.416 ( 0.467 -0.000 2.888) 2.926 9.426 ( -0.550 -0.000 2.759) 2.813 9.772 ( 2.168 -0.000 1.265) 2.510 9.828 ( -3.287 -0.000 2.395) 4.066 10.244 ( 3.375 0.000 -0.824) 3.474 10.290 ( -0.870 -0.000 0.504) 1.006 10.611 ( 0.761 0.000 -0.113) 0.769 10.636 ( -1.720 0.000 -1.460) 2.256 ======================= Grid point 150 (55/63) ======================= q-point: ( 0.00 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 0.000 -1.422 0.125) 1.428 1.372 ( 0.000 -5.066 -1.786) 5.372 1.502 ( 0.000 2.981 3.170) 4.351 1.756 ( 0.000 -8.562 7.402) 11.319 1.800 ( 0.000 -8.266 -1.763) 8.452 2.029 ( 0.000 -10.974 -2.143) 11.181 2.217 ( 0.000 -3.653 3.456) 5.029 2.225 ( 0.000 -1.448 -1.311) 1.953 2.390 ( 0.000 6.768 -0.300) 6.774 2.430 ( 0.000 -0.987 -2.785) 2.954 2.486 ( 0.000 5.120 0.914) 5.201 2.576 ( 0.000 7.840 -0.789) 7.879 2.741 ( 0.000 -7.717 -9.964) 12.603 3.259 ( 0.000 6.420 -0.086) 6.421 3.469 ( 0.000 -1.400 0.853) 1.640 3.627 ( 0.000 2.382 10.810) 11.069 3.954 ( 0.000 0.496 -2.419) 2.470 4.185 ( 0.000 -1.135 3.201) 3.396 4.358 ( 0.000 0.059 -10.931) 10.931 4.402 ( 0.000 0.656 1.272) 1.431 4.628 ( 0.000 0.245 -3.509) 3.517 4.799 ( 0.000 -1.574 1.854) 2.432 4.855 ( 0.000 -0.214 4.445) 4.450 5.097 ( 0.000 -0.147 1.083) 1.092 5.556 ( 0.000 -3.041 5.738) 6.494 5.610 ( 0.000 0.547 2.610) 2.666 5.683 ( 0.000 -1.711 0.846) 1.908 5.805 ( 0.000 1.861 -3.742) 4.179 5.833 ( 0.000 0.057 2.110) 2.111 6.209 ( 0.000 -1.448 -1.719) 2.248 6.714 ( 0.000 0.795 -0.221) 0.825 7.013 ( 0.000 -0.496 0.245) 0.553 7.805 ( 0.000 -3.271 0.990) 3.417 7.896 ( 0.000 3.248 0.287) 3.261 9.430 ( 0.000 -3.123 2.422) 3.952 9.492 ( 0.000 0.820 1.500) 1.710 9.727 ( 0.000 -0.335 -0.349) 0.483 9.983 ( 0.000 0.581 2.162) 2.238 10.122 ( 0.000 -0.011 -0.588) 0.588 10.298 ( 0.000 0.482 1.490) 1.566 10.602 ( 0.000 -0.570 0.014) 0.571 10.645 ( 0.000 0.883 -2.217) 2.387 ======================= Grid point 151 (56/63) ======================= q-point: ( 0.20 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 7.040 -1.319 -0.048) 7.163 1.301 ( -4.757 -2.474 4.307) 6.878 1.566 ( 2.574 -1.766 -0.932) 3.258 1.675 ( -5.202 -7.158 3.005) 9.345 1.798 ( -0.808 -5.724 1.703) 6.026 2.026 ( -0.358 -8.993 -1.589) 9.139 2.156 ( -4.586 -5.085 -0.971) 6.916 2.223 ( -0.827 -2.634 -1.326) 3.063 2.365 ( -3.043 0.431 -3.897) 4.963 2.370 ( -1.283 6.522 -0.495) 6.665 2.544 ( 3.519 4.098 0.635) 5.439 2.592 ( 1.564 7.353 -1.232) 7.618 2.884 ( 10.441 -7.430 -4.312) 13.521 3.232 ( -2.278 5.096 -0.123) 5.584 3.529 ( 5.904 -2.068 1.266) 6.382 3.674 ( 4.264 2.859 10.269) 11.481 4.004 ( 4.010 0.272 -2.548) 4.759 4.135 ( -3.978 -0.495 1.765) 4.380 4.333 ( -1.983 -1.882 -7.927) 8.385 4.418 ( 0.486 2.120 -0.842) 2.332 4.621 ( -1.294 0.540 -0.692) 1.564 4.764 ( -5.662 -2.143 2.000) 6.375 4.822 ( 0.584 -0.013 0.642) 0.868 5.068 ( -2.998 0.367 0.517) 3.064 5.507 ( -3.997 -2.418 4.470) 6.466 5.550 ( -4.120 -0.874 3.066) 5.209 5.728 ( 4.508 -0.862 1.259) 4.760 5.855 ( 3.012 -0.577 0.463) 3.101 5.876 ( 3.734 1.155 -0.278) 3.918 6.172 ( -3.476 -1.374 -1.312) 3.962 6.772 ( 5.125 1.080 0.111) 5.239 7.008 ( -0.658 0.134 0.240) 0.713 7.801 ( -0.295 -2.809 1.096) 3.030 7.878 ( -1.631 2.756 0.258) 3.213 9.431 ( 0.130 -2.950 2.375) 3.789 9.485 ( -0.638 0.560 1.251) 1.512 9.744 ( 1.664 -0.435 0.227) 1.735 9.943 ( -3.428 0.159 2.099) 4.023 10.159 ( 3.317 0.449 -0.585) 3.398 10.311 ( 0.706 0.687 1.102) 1.478 10.601 ( -0.066 -0.668 -0.011) 0.671 10.636 ( -0.714 0.939 -1.815) 2.165 ======================= Grid point 152 (57/63) ======================= q-point: ( 0.40 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 7.776 -1.694 1.990) 8.204 1.201 ( -5.371 -1.547 6.002) 8.202 1.548 ( -1.780 -5.689 1.619) 6.177 1.602 ( -2.577 -2.320 -0.012) 3.468 1.809 ( 1.632 -7.923 -0.004) 8.089 2.011 ( -1.443 -2.030 -3.933) 4.655 2.071 ( -2.241 -6.866 -1.149) 7.313 2.205 ( -0.770 -4.485 -4.486) 6.390 2.317 ( -1.194 3.308 -0.983) 3.652 2.373 ( 0.617 3.361 -1.277) 3.648 2.600 ( 1.633 4.241 0.235) 4.550 2.619 ( 0.771 6.480 -1.290) 6.652 3.067 ( 7.059 -4.700 -0.965) 8.535 3.173 ( -3.744 1.200 -0.396) 3.952 3.681 ( 7.191 -3.247 5.892) 9.847 3.763 ( 2.916 2.196 9.145) 9.846 4.035 ( -0.533 -2.173 -4.125) 4.692 4.086 ( -1.554 1.246 -4.839) 5.233 4.313 ( 1.695 -1.079 -3.076) 3.674 4.392 ( -3.404 3.176 -1.499) 4.891 4.584 ( -0.919 -0.419 2.234) 2.451 4.630 ( -5.544 -0.779 2.656) 6.196 4.886 ( 4.802 -0.514 -2.807) 5.586 4.987 ( -4.771 0.346 -1.898) 5.147 5.448 ( -1.186 -2.392 3.864) 4.697 5.478 ( -2.570 -1.061 2.892) 4.012 5.834 ( 4.781 -0.697 3.242) 5.818 5.886 ( -0.235 -0.681 2.992) 3.078 5.962 ( 4.417 -0.854 -1.306) 4.685 6.080 ( -5.174 -0.594 -1.130) 5.329 6.885 ( 5.172 1.071 0.646) 5.321 6.976 ( -2.619 1.465 0.130) 3.004 7.798 ( 0.055 -1.910 1.430) 2.387 7.845 ( -1.237 1.776 0.034) 2.165 9.435 ( 0.174 -2.640 2.453) 3.608 9.471 ( -0.485 0.119 0.757) 0.907 9.792 ( 3.031 -0.616 1.308) 3.358 9.866 ( -3.799 -0.167 1.758) 4.189 10.237 ( 3.895 0.762 -0.357) 3.985 10.302 ( -1.810 1.095 0.156) 2.121 10.600 ( -0.049 -0.822 -0.002) 0.824 10.624 ( -0.355 1.024 -1.087) 1.535 ======================= Grid point 155 (58/63) ======================= q-point: ( 0.00 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 0.000 0.010 0.000) 0.010 1.249 ( 0.000 -10.504 -0.000) 10.504 1.535 ( 0.000 -3.906 -0.000) 3.906 1.678 ( 0.000 -6.429 -0.000) 6.429 1.760 ( 0.000 -7.410 -0.000) 7.410 1.825 ( 0.000 -12.989 -0.000) 12.989 2.155 ( 0.000 -5.039 -0.000) 5.039 2.167 ( 0.000 -7.326 -0.000) 7.326 2.392 ( 0.000 -15.312 -0.000) 15.312 2.423 ( 0.000 2.627 0.000) 2.627 2.545 ( 0.000 7.845 0.000) 7.845 2.639 ( 0.000 6.381 0.000) 6.381 2.676 ( 0.000 8.399 0.000) 8.399 3.341 ( 0.000 7.642 0.000) 7.642 3.451 ( 0.000 -2.744 -0.000) 2.744 3.784 ( 0.000 3.703 0.000) 3.703 3.948 ( 0.000 1.740 0.000) 1.740 4.156 ( 0.000 -3.217 -0.000) 3.217 4.286 ( 0.000 3.047 0.000) 3.047 4.422 ( 0.000 0.708 0.000) 0.708 4.601 ( 0.000 0.567 0.000) 0.567 4.775 ( 0.000 -3.886 -0.000) 3.886 4.901 ( 0.000 -0.675 -0.000) 0.675 5.104 ( 0.000 -0.255 -0.000) 0.255 5.581 ( 0.000 -4.475 -0.000) 4.475 5.615 ( 0.000 -0.457 -0.000) 0.457 5.661 ( 0.000 -3.087 -0.000) 3.087 5.787 ( 0.000 2.059 0.000) 2.059 5.849 ( 0.000 -0.346 -0.000) 0.346 6.171 ( 0.000 -2.195 -0.000) 2.195 6.728 ( 0.000 1.604 0.000) 1.604 7.005 ( 0.000 -1.027 -0.000) 1.027 7.776 ( 0.000 -3.309 -0.000) 3.309 7.937 ( 0.000 3.115 0.000) 3.115 9.410 ( 0.000 -3.959 -0.000) 3.959 9.505 ( 0.000 -0.505 -0.000) 0.505 9.713 ( 0.000 -1.007 -0.000) 1.007 10.017 ( 0.000 1.415 0.000) 1.415 10.117 ( 0.000 0.034 0.000) 0.034 10.320 ( 0.000 0.947 0.000) 0.947 10.594 ( 0.000 -0.525 -0.000) 0.525 10.638 ( 0.000 1.265 0.000) 1.265 ======================= Grid point 156 (59/63) ======================= q-point: ( 0.20 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 7.036 -0.341 -0.000) 7.044 1.260 ( 0.527 -9.059 -0.000) 9.074 1.513 ( -2.532 -9.505 -0.000) 9.837 1.605 ( -4.916 -2.108 -0.000) 5.349 1.794 ( 1.723 -6.257 -0.000) 6.490 1.830 ( 0.488 -12.522 -0.000) 12.532 2.078 ( -5.859 -5.543 -0.000) 8.066 2.130 ( -3.292 -5.604 -0.000) 6.499 2.329 ( -1.064 -2.757 -0.000) 2.955 2.476 ( -1.165 6.004 0.000) 6.116 2.594 ( 4.372 0.709 0.000) 4.429 2.665 ( 2.765 5.768 0.000) 6.397 2.768 ( 8.373 -1.134 -0.000) 8.449 3.295 ( -4.274 5.499 0.000) 6.964 3.511 ( 6.207 -2.341 -0.000) 6.634 3.831 ( 4.351 3.535 0.000) 5.605 3.986 ( 1.737 1.267 0.000) 2.150 4.118 ( -2.759 -2.514 -0.000) 3.733 4.252 ( -2.192 1.940 0.000) 2.927 4.434 ( 0.540 1.199 0.000) 1.315 4.623 ( 0.928 0.721 0.000) 1.175 4.738 ( -3.691 -3.668 -0.000) 5.204 4.830 ( -4.065 -1.032 -0.000) 4.193 5.078 ( -3.392 0.621 0.000) 3.449 5.515 ( -5.543 -3.379 -0.000) 6.492 5.542 ( -3.682 -3.792 -0.000) 5.285 5.730 ( 5.584 -1.719 -0.000) 5.842 5.840 ( 3.521 -0.037 -0.000) 3.521 5.889 ( 2.835 -0.084 -0.000) 2.837 6.137 ( -3.255 -2.309 -0.000) 3.991 6.796 ( 5.943 2.437 0.000) 6.423 7.014 ( 0.441 0.525 0.000) 0.686 7.780 ( 0.540 -2.735 -0.000) 2.788 7.910 ( -2.487 2.441 0.000) 3.485 9.414 ( 0.458 -3.713 -0.000) 3.741 9.490 ( -1.416 -1.061 -0.000) 1.770 9.735 ( 2.090 -1.074 -0.000) 2.350 9.965 ( -4.118 0.216 0.000) 4.123 10.165 ( 3.956 1.276 0.000) 4.157 10.333 ( 0.682 1.387 0.000) 1.545 10.594 ( 0.111 -0.458 -0.000) 0.471 10.632 ( -0.608 1.126 0.000) 1.279 ======================= Grid point 157 (60/63) ======================= q-point: ( 0.40 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( 9.088 -1.706 -0.000) 9.247 1.224 ( -5.220 -4.534 -0.000) 6.914 1.474 ( 0.169 -11.133 -0.000) 11.134 1.518 ( -3.541 -5.354 -0.000) 6.419 1.813 ( 0.507 -4.672 -0.000) 4.699 1.829 ( -0.870 -8.934 -0.000) 8.977 2.001 ( -0.534 -4.608 -0.000) 4.638 2.048 ( -4.140 -5.658 -0.000) 7.011 2.357 ( 3.214 0.106 0.000) 3.216 2.427 ( -3.220 4.107 0.000) 5.219 2.662 ( 2.563 5.033 0.000) 5.649 2.694 ( -0.320 6.357 0.000) 6.365 2.978 ( 11.010 -6.160 -0.000) 12.617 3.173 ( -7.972 -0.020 -0.000) 7.972 3.694 ( 11.153 -3.259 -0.000) 11.619 3.908 ( -8.680 -3.360 -0.000) 9.308 3.940 ( 6.001 3.102 0.000) 6.756 4.058 ( -4.900 2.380 0.000) 5.447 4.287 ( 6.237 1.028 0.000) 6.321 4.411 ( -3.901 2.434 0.000) 4.598 4.599 ( -1.305 -1.380 -0.000) 1.899 4.638 ( -4.711 -1.912 -0.000) 5.084 4.848 ( 5.000 -0.659 -0.000) 5.043 4.972 ( -6.456 0.473 0.000) 6.473 5.446 ( -0.855 -3.889 -0.000) 3.982 5.471 ( -2.879 -3.560 -0.000) 4.578 5.855 ( 5.256 -2.278 -0.000) 5.728 5.892 ( 1.087 -1.921 -0.000) 2.208 5.944 ( 3.348 -0.374 -0.000) 3.369 6.046 ( -5.591 -2.091 -0.000) 5.970 6.922 ( 5.644 3.407 0.000) 6.592 7.002 ( -2.083 2.822 0.000) 3.507 7.802 ( 1.739 -1.248 -0.000) 2.141 7.851 ( -2.970 0.716 0.000) 3.055 9.430 ( 1.081 -3.053 -0.000) 3.239 9.457 ( -1.610 -2.113 -0.000) 2.657 9.794 ( 3.617 -1.101 -0.000) 3.781 9.876 ( -4.433 -0.743 -0.000) 4.495 10.253 ( 4.332 2.109 0.000) 4.818 10.322 ( -2.117 2.016 0.000) 2.924 10.602 ( 0.633 -0.044 -0.000) 0.634 10.617 ( -0.797 0.638 0.000) 1.021 ======================= Grid point 195 (61/63) ======================= q-point: ( 0.00 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 0.000 0.000 0.000) 0.000 1.390 ( 0.000 0.000 0.000) 0.000 1.518 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 -0.000 -0.000) 0.000 2.111 ( 0.000 -0.000 -0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.281 ( 0.000 0.000 0.000) 0.000 2.319 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 -0.000 -0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.486 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 4.220 ( 0.000 -0.000 -0.000) 0.000 4.227 ( 0.000 0.000 0.000) 0.000 4.411 ( 0.000 0.000 0.000) 0.000 4.595 ( 0.000 0.000 0.000) 0.000 4.838 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 -0.000 -0.000) 0.000 5.107 ( 0.000 0.000 0.000) 0.000 5.614 ( 0.000 0.000 0.000) 0.000 5.642 ( 0.000 0.000 0.000) 0.000 5.701 ( 0.000 0.000 0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 5.852 ( 0.000 0.000 0.000) 0.000 6.202 ( 0.000 0.000 0.000) 0.000 6.707 ( 0.000 0.000 0.000) 0.000 7.018 ( 0.000 0.000 0.000) 0.000 7.847 ( 0.000 0.000 0.000) 0.000 7.869 ( 0.000 0.000 0.000) 0.000 9.474 ( 0.000 0.000 0.000) 0.000 9.498 ( 0.000 0.000 0.000) 0.000 9.728 ( 0.000 0.000 0.000) 0.000 9.998 ( 0.000 0.000 0.000) 0.000 10.117 ( 0.000 0.000 0.000) 0.000 10.308 ( 0.000 0.000 0.000) 0.000 10.606 ( 0.000 0.000 0.000) 0.000 10.617 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 197 (62/63) ======================= q-point: ( 0.20 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 7.159 0.000 0.000) 7.159 1.376 ( -1.975 0.000 0.000) 1.975 1.538 ( 1.492 0.000 0.000) 1.492 1.800 ( -7.290 -0.000 -0.000) 7.290 1.813 ( -1.011 0.000 0.000) 1.011 2.113 ( -1.328 -0.000 -0.000) 1.328 2.222 ( -5.861 -0.000 -0.000) 5.861 2.228 ( -0.422 0.000 0.000) 0.422 2.287 ( -4.004 0.000 0.000) 4.004 2.297 ( -1.388 0.000 0.000) 1.388 2.514 ( 2.746 0.000 0.000) 2.746 2.528 ( 2.371 0.000 0.000) 2.371 2.901 ( 14.094 -0.000 -0.000) 14.094 3.194 ( -1.785 0.000 0.000) 1.785 3.548 ( 6.575 0.000 0.000) 6.575 3.781 ( 4.331 0.000 0.000) 4.331 3.967 ( 2.659 0.000 0.000) 2.659 4.153 ( -5.628 0.000 0.000) 5.628 4.236 ( 1.025 0.000 0.000) 1.025 4.410 ( -1.022 0.000 0.000) 1.022 4.613 ( 1.237 0.000 0.000) 1.237 4.805 ( -7.193 0.000 0.000) 7.193 4.823 ( -0.570 0.000 0.000) 0.570 5.069 ( -4.011 0.000 0.000) 4.011 5.553 ( -4.395 0.000 0.000) 4.395 5.590 ( -4.025 0.000 0.000) 4.025 5.753 ( 5.811 0.000 0.000) 5.811 5.835 ( 5.111 0.000 0.000) 5.111 5.889 ( 2.516 0.000 0.000) 2.516 6.170 ( -3.175 0.000 0.000) 3.175 6.765 ( 5.175 0.000 0.000) 5.175 7.009 ( -1.014 0.000 0.000) 1.014 7.838 ( -0.727 0.000 0.000) 0.727 7.856 ( -1.126 0.000 0.000) 1.126 9.472 ( -0.148 0.000 0.000) 0.148 9.492 ( -0.550 0.000 0.000) 0.550 9.751 ( 2.148 0.000 0.000) 2.148 9.961 ( -3.238 0.000 0.000) 3.238 10.150 ( 3.101 0.000 0.000) 3.101 10.316 ( 0.242 0.000 0.000) 0.242 10.606 ( -0.010 0.000 0.000) 0.010 10.612 ( -0.420 0.000 0.000) 0.420 ======================= Grid point 199 (63/63) ======================= q-point: ( 0.40 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 9.992 0.000 0.000) 9.992 1.280 ( -7.736 0.000 0.000) 7.736 1.571 ( 2.310 0.000 0.000) 2.310 1.654 ( -6.132 -0.000 -0.000) 6.132 1.847 ( 4.676 0.000 0.000) 4.676 1.984 ( -8.306 0.000 0.000) 8.306 2.205 ( 1.579 -0.000 -0.000) 1.579 2.215 ( -0.363 0.000 0.000) 0.363 2.243 ( -0.712 0.000 0.000) 0.712 2.268 ( -1.812 0.000 0.000) 1.812 2.564 ( 1.741 0.000 0.000) 1.741 2.570 ( 1.238 0.000 0.000) 1.238 3.104 ( 5.536 0.000 0.000) 5.536 3.162 ( -1.504 0.000 0.000) 1.504 3.752 ( 12.480 0.000 0.000) 12.480 3.891 ( 6.290 0.000 0.000) 6.290 3.956 ( -5.569 0.000 0.000) 5.569 4.024 ( -6.745 0.000 0.000) 6.745 4.283 ( 3.782 0.000 0.000) 3.782 4.363 ( -3.471 0.000 0.000) 3.471 4.615 ( -0.345 0.000 0.000) 0.345 4.661 ( -5.581 0.000 0.000) 5.581 4.859 ( 4.248 0.000 0.000) 4.248 4.965 ( -5.666 0.000 0.000) 5.666 5.493 ( -1.033 0.000 0.000) 1.033 5.515 ( -2.879 0.000 0.000) 2.879 5.878 ( 4.754 0.000 0.000) 4.754 5.920 ( 0.106 0.000 0.000) 0.106 5.943 ( 6.217 0.000 0.000) 6.217 6.076 ( -6.070 0.000 0.000) 6.070 6.880 ( 5.522 0.000 0.000) 5.522 6.969 ( -3.156 0.000 0.000) 3.156 7.826 ( -0.238 0.000 0.000) 0.238 7.833 ( -0.895 0.000 0.000) 0.895 9.471 ( 0.176 0.000 0.000) 0.176 9.479 ( -0.584 0.000 0.000) 0.584 9.809 ( 3.510 0.000 0.000) 3.510 9.886 ( -3.957 0.000 0.000) 3.957 10.227 ( 4.098 0.000 0.000) 4.098 10.296 ( -2.390 0.000 0.000) 2.390 10.605 ( -0.032 0.000 0.000) 0.032 10.606 ( -0.117 -0.000 -0.000) 0.117 =================== 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 3/13440 10.0 29.901 53.880 32.939 0.000 -0.000 0.000 3/13440 20.0 7.220 13.397 9.400 0.000 -0.000 0.000 3/13440 30.0 3.970 6.969 5.205 0.000 -0.000 0.000 3/13440 40.0 2.791 4.594 3.650 0.000 -0.000 0.000 3/13440 50.0 2.184 3.389 2.835 0.000 -0.000 0.000 3/13440 60.0 1.809 2.676 2.327 0.000 -0.000 0.000 3/13440 70.0 1.552 2.211 1.979 0.000 -0.000 0.000 3/13440 80.0 1.364 1.886 1.724 0.000 -0.000 0.000 3/13440 90.0 1.220 1.647 1.529 0.000 -0.000 0.000 3/13440 100.0 1.104 1.464 1.375 0.000 -0.000 0.000 3/13440 110.0 1.010 1.319 1.251 0.000 -0.000 0.000 3/13440 120.0 0.932 1.201 1.147 0.000 -0.000 0.000 3/13440 130.0 0.865 1.104 1.060 0.000 -0.000 0.000 3/13440 140.0 0.808 1.021 0.986 0.000 -0.000 0.000 3/13440 150.0 0.758 0.951 0.921 0.000 -0.000 0.000 3/13440 160.0 0.714 0.890 0.865 0.000 -0.000 0.000 3/13440 170.0 0.675 0.837 0.815 0.000 -0.000 0.000 3/13440 180.0 0.640 0.790 0.771 0.000 -0.000 0.000 3/13440 190.0 0.608 0.748 0.731 0.000 -0.000 0.000 3/13440 200.0 0.580 0.710 0.696 0.000 -0.000 0.000 3/13440 210.0 0.554 0.676 0.663 0.000 -0.000 0.000 3/13440 220.0 0.530 0.645 0.634 0.000 -0.000 0.000 3/13440 230.0 0.509 0.617 0.607 0.000 -0.000 0.000 3/13440 240.0 0.489 0.592 0.582 0.000 -0.000 0.000 3/13440 250.0 0.470 0.568 0.560 0.000 -0.000 0.000 3/13440 260.0 0.453 0.546 0.539 0.000 -0.000 0.000 3/13440 270.0 0.437 0.526 0.519 0.000 -0.000 0.000 3/13440 280.0 0.422 0.508 0.501 0.000 -0.000 0.000 3/13440 290.0 0.408 0.490 0.484 0.000 -0.000 0.000 3/13440 300.0 0.396 0.474 0.468 0.000 -0.000 0.000 3/13440 310.0 0.383 0.459 0.453 0.000 -0.000 0.000 3/13440 320.0 0.372 0.445 0.440 0.000 -0.000 0.000 3/13440 330.0 0.361 0.432 0.427 0.000 -0.000 0.000 3/13440 340.0 0.351 0.419 0.414 0.000 -0.000 0.000 3/13440 350.0 0.341 0.407 0.403 0.000 -0.000 0.000 3/13440 360.0 0.332 0.396 0.392 0.000 -0.000 0.000 3/13440 370.0 0.324 0.385 0.381 0.000 -0.000 0.000 3/13440 380.0 0.315 0.375 0.371 0.000 -0.000 0.000 3/13440 390.0 0.308 0.366 0.362 0.000 -0.000 0.000 3/13440 400.0 0.300 0.357 0.353 0.000 -0.000 0.000 3/13440 410.0 0.293 0.348 0.345 0.000 -0.000 0.000 3/13440 420.0 0.286 0.340 0.337 0.000 -0.000 0.000 3/13440 430.0 0.280 0.332 0.329 0.000 -0.000 0.000 3/13440 440.0 0.274 0.325 0.322 0.000 -0.000 0.000 3/13440 450.0 0.268 0.318 0.315 0.000 -0.000 0.000 3/13440 460.0 0.262 0.311 0.308 0.000 -0.000 0.000 3/13440 470.0 0.257 0.304 0.301 0.000 -0.000 0.000 3/13440 480.0 0.252 0.298 0.295 0.000 -0.000 0.000 3/13440 490.0 0.247 0.292 0.289 0.000 -0.000 0.000 3/13440 500.0 0.242 0.286 0.284 0.000 -0.000 0.000 3/13440 510.0 0.237 0.281 0.278 0.000 -0.000 0.000 3/13440 520.0 0.233 0.275 0.273 0.000 -0.000 0.000 3/13440 530.0 0.229 0.270 0.268 0.000 -0.000 0.000 3/13440 540.0 0.224 0.265 0.263 0.000 -0.000 0.000 3/13440 550.0 0.220 0.260 0.258 0.000 -0.000 0.000 3/13440 560.0 0.217 0.256 0.254 0.000 -0.000 0.000 3/13440 570.0 0.213 0.251 0.249 0.000 -0.000 0.000 3/13440 580.0 0.209 0.247 0.245 0.000 -0.000 0.000 3/13440 590.0 0.206 0.243 0.241 0.000 -0.000 0.000 3/13440 600.0 0.203 0.239 0.237 0.000 -0.000 0.000 3/13440 610.0 0.199 0.235 0.233 0.000 -0.000 0.000 3/13440 620.0 0.196 0.231 0.229 0.000 -0.000 0.000 3/13440 630.0 0.193 0.228 0.226 0.000 -0.000 0.000 3/13440 640.0 0.190 0.224 0.222 0.000 -0.000 0.000 3/13440 650.0 0.187 0.221 0.219 0.000 -0.000 0.000 3/13440 660.0 0.185 0.218 0.216 0.000 -0.000 0.000 3/13440 670.0 0.182 0.214 0.212 0.000 -0.000 0.000 3/13440 680.0 0.179 0.211 0.209 0.000 -0.000 0.000 3/13440 690.0 0.177 0.208 0.206 0.000 -0.000 0.000 3/13440 700.0 0.174 0.205 0.203 0.000 -0.000 0.000 3/13440 710.0 0.172 0.202 0.201 0.000 -0.000 0.000 3/13440 720.0 0.169 0.200 0.198 0.000 -0.000 0.000 3/13440 730.0 0.167 0.197 0.195 0.000 -0.000 0.000 3/13440 740.0 0.165 0.194 0.193 0.000 -0.000 0.000 3/13440 750.0 0.163 0.192 0.190 0.000 -0.000 0.000 3/13440 760.0 0.161 0.189 0.188 0.000 -0.000 0.000 3/13440 770.0 0.159 0.187 0.185 0.000 -0.000 0.000 3/13440 780.0 0.157 0.184 0.183 0.000 -0.000 0.000 3/13440 790.0 0.155 0.182 0.180 0.000 -0.000 0.000 3/13440 800.0 0.153 0.180 0.178 0.000 -0.000 0.000 3/13440 810.0 0.151 0.178 0.176 0.000 -0.000 0.000 3/13440 820.0 0.149 0.175 0.174 0.000 -0.000 0.000 3/13440 830.0 0.147 0.173 0.172 0.000 -0.000 0.000 3/13440 840.0 0.146 0.171 0.170 0.000 -0.000 0.000 3/13440 850.0 0.144 0.169 0.168 0.000 -0.000 0.000 3/13440 860.0 0.142 0.167 0.166 0.000 -0.000 0.000 3/13440 870.0 0.141 0.165 0.164 0.000 -0.000 0.000 3/13440 880.0 0.139 0.164 0.162 0.000 -0.000 0.000 3/13440 890.0 0.138 0.162 0.160 0.000 -0.000 0.000 3/13440 900.0 0.136 0.160 0.159 0.000 -0.000 0.000 3/13440 910.0 0.135 0.158 0.157 0.000 -0.000 0.000 3/13440 920.0 0.133 0.157 0.155 0.000 -0.000 0.000 3/13440 930.0 0.132 0.155 0.154 0.000 -0.000 0.000 3/13440 940.0 0.130 0.153 0.152 0.000 -0.000 0.000 3/13440 950.0 0.129 0.152 0.150 0.000 -0.000 0.000 3/13440 960.0 0.128 0.150 0.149 0.000 -0.000 0.000 3/13440 970.0 0.126 0.149 0.147 0.000 -0.000 0.000 3/13440 980.0 0.125 0.147 0.146 0.000 -0.000 0.000 3/13440 990.0 0.124 0.146 0.144 0.000 -0.000 0.000 3/13440 1000.0 0.123 0.144 0.143 0.000 -0.000 0.000 3/13440 Thermal conductivity related properties were written into "kappa-m588.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:45:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|