----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:27:49]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.549273081131898 0.000000000000000 0.000000000000000 b -3.774636540565949 6.537862268366244 0.000000000000000 c 0.000000000000000 0.000000000000000 9.241530310000000 Atomic positions (fractional): *1 Cl 0.82658104697386 0.17341895302614 0.83533614286750 35.453 2 Cl 0.82658104697386 0.65316209394772 0.83533614286750 35.453 3 Cl 0.34683790605228 0.17341895302614 0.83533614286750 35.453 4 Cl 0.65316209394772 0.82658104697386 0.16466385713250 35.453 5 Cl 0.17341895302614 0.34683790605228 0.16466385713250 35.453 *6 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 7 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 8 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 9 Cl 0.17341895302614 0.82658104697386 0.16466385713250 35.453 *10 Sb 0.66666666666667 0.33333333333333 0.68496751549399 121.760 11 Sb 0.33333333333333 0.66666666666667 0.31503248450601 121.760 *12 Cs 0.66666666666667 0.33333333333333 0.16433027405118 132.905 13 Cs 0.33333333333333 0.66666666666667 0.83566972594882 132.905 *14 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.549273081131898 0.000000000000000 0.000000000000000 b -3.774636540565949 6.537862268366244 0.000000000000000 c 0.000000000000000 0.000000000000000 9.241530310000000 Atomic positions (fractional): *1 Cl 0.82658104697386 0.17341895302614 0.83533614286750 35.453 > 1 2 Cl 0.82658104697386 0.65316209394772 0.83533614286750 35.453 > 2 3 Cl 0.34683790605228 0.17341895302614 0.83533614286750 35.453 > 3 4 Cl 0.65316209394772 0.82658104697386 0.16466385713250 35.453 > 4 5 Cl 0.17341895302614 0.34683790605228 0.16466385713250 35.453 > 5 *6 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 6 7 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 7 8 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 8 9 Cl 0.17341895302614 0.82658104697386 0.16466385713250 35.453 > 9 *10 Sb 0.66666666666667 0.33333333333333 0.68496751549399 121.760 > 10 11 Sb 0.33333333333333 0.66666666666667 0.31503248450601 121.760 > 11 *12 Cs 0.66666666666667 0.33333333333333 0.16433027405118 132.905 > 12 13 Cs 0.33333333333333 0.66666666666667 0.83566972594882 132.905 > 13 *14 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.098546162263796 0.000000000000000 0.000000000000000 b -7.549273081131898 13.075724536732489 0.000000000000000 c 0.000000000000000 0.000000000000000 18.483060620000000 Atomic positions (fractional): *1 Cl 0.41329052348693 0.08670947651307 0.41766807143375 35.453 > 1 2 Cl 0.91329052348693 0.08670947651307 0.41766807143375 35.453 > 1 3 Cl 0.41329052348693 0.58670947651307 0.41766807143375 35.453 > 1 4 Cl 0.91329052348693 0.58670947651307 0.41766807143375 35.453 > 1 5 Cl 0.41329052348693 0.08670947651307 0.91766807143375 35.453 > 1 6 Cl 0.91329052348693 0.08670947651307 0.91766807143375 35.453 > 1 7 Cl 0.41329052348693 0.58670947651307 0.91766807143375 35.453 > 1 8 Cl 0.91329052348693 0.58670947651307 0.91766807143375 35.453 > 1 9 Cl 0.41329052348693 0.32658104697386 0.41766807143375 35.453 > 2 10 Cl 0.91329052348693 0.32658104697386 0.41766807143375 35.453 > 2 11 Cl 0.41329052348693 0.82658104697386 0.41766807143375 35.453 > 2 12 Cl 0.91329052348693 0.82658104697386 0.41766807143375 35.453 > 2 13 Cl 0.41329052348693 0.32658104697386 0.91766807143375 35.453 > 2 14 Cl 0.91329052348693 0.32658104697386 0.91766807143375 35.453 > 2 15 Cl 0.41329052348693 0.82658104697386 0.91766807143375 35.453 > 2 16 Cl 0.91329052348693 0.82658104697386 0.91766807143375 35.453 > 2 17 Cl 0.17341895302614 0.08670947651307 0.41766807143375 35.453 > 3 18 Cl 0.67341895302614 0.08670947651307 0.41766807143375 35.453 > 3 19 Cl 0.17341895302614 0.58670947651307 0.41766807143375 35.453 > 3 20 Cl 0.67341895302614 0.58670947651307 0.41766807143375 35.453 > 3 21 Cl 0.17341895302614 0.08670947651307 0.91766807143375 35.453 > 3 22 Cl 0.67341895302614 0.08670947651307 0.91766807143375 35.453 > 3 23 Cl 0.17341895302614 0.58670947651307 0.91766807143375 35.453 > 3 24 Cl 0.67341895302614 0.58670947651307 0.91766807143375 35.453 > 3 25 Cl 0.32658104697386 0.41329052348693 0.08233192856625 35.453 > 4 26 Cl 0.82658104697386 0.41329052348693 0.08233192856625 35.453 > 4 27 Cl 0.32658104697386 0.91329052348693 0.08233192856625 35.453 > 4 28 Cl 0.82658104697386 0.91329052348693 0.08233192856625 35.453 > 4 29 Cl 0.32658104697386 0.41329052348693 0.58233192856625 35.453 > 4 30 Cl 0.82658104697386 0.41329052348693 0.58233192856625 35.453 > 4 31 Cl 0.32658104697386 0.91329052348693 0.58233192856625 35.453 > 4 32 Cl 0.82658104697386 0.91329052348693 0.58233192856625 35.453 > 4 33 Cl 0.08670947651307 0.17341895302614 0.08233192856625 35.453 > 5 34 Cl 0.58670947651307 0.17341895302614 0.08233192856625 35.453 > 5 35 Cl 0.08670947651307 0.67341895302614 0.08233192856625 35.453 > 5 36 Cl 0.58670947651307 0.67341895302614 0.08233192856625 35.453 > 5 37 Cl 0.08670947651307 0.17341895302614 0.58233192856625 35.453 > 5 38 Cl 0.58670947651307 0.17341895302614 0.58233192856625 35.453 > 5 39 Cl 0.08670947651307 0.67341895302614 0.58233192856625 35.453 > 5 40 Cl 0.58670947651307 0.67341895302614 0.58233192856625 35.453 > 5 *41 Cl 0.25000000000000 0.00000000000000 0.25000000000000 35.453 > 6 42 Cl 0.75000000000000 0.00000000000000 0.25000000000000 35.453 > 6 43 Cl 0.25000000000000 0.50000000000000 0.25000000000000 35.453 > 6 44 Cl 0.75000000000000 0.50000000000000 0.25000000000000 35.453 > 6 45 Cl 0.25000000000000 0.00000000000000 0.75000000000000 35.453 > 6 46 Cl 0.75000000000000 0.00000000000000 0.75000000000000 35.453 > 6 47 Cl 0.25000000000000 0.50000000000000 0.75000000000000 35.453 > 6 48 Cl 0.75000000000000 0.50000000000000 0.75000000000000 35.453 > 6 49 Cl 0.00000000000000 0.25000000000000 0.25000000000000 35.453 > 7 50 Cl 0.50000000000000 0.25000000000000 0.25000000000000 35.453 > 7 51 Cl 0.00000000000000 0.75000000000000 0.25000000000000 35.453 > 7 52 Cl 0.50000000000000 0.75000000000000 0.25000000000000 35.453 > 7 53 Cl 0.00000000000000 0.25000000000000 0.75000000000000 35.453 > 7 54 Cl 0.50000000000000 0.25000000000000 0.75000000000000 35.453 > 7 55 Cl 0.00000000000000 0.75000000000000 0.75000000000000 35.453 > 7 56 Cl 0.50000000000000 0.75000000000000 0.75000000000000 35.453 > 7 57 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 8 58 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 8 59 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 8 60 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 8 61 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 8 62 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 8 63 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 8 64 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 8 65 Cl 0.08670947651307 0.41329052348693 0.08233192856625 35.453 > 9 66 Cl 0.58670947651307 0.41329052348693 0.08233192856625 35.453 > 9 67 Cl 0.08670947651307 0.91329052348693 0.08233192856625 35.453 > 9 68 Cl 0.58670947651307 0.91329052348693 0.08233192856625 35.453 > 9 69 Cl 0.08670947651307 0.41329052348693 0.58233192856625 35.453 > 9 70 Cl 0.58670947651307 0.41329052348693 0.58233192856625 35.453 > 9 71 Cl 0.08670947651307 0.91329052348693 0.58233192856625 35.453 > 9 72 Cl 0.58670947651307 0.91329052348693 0.58233192856625 35.453 > 9 *73 Sb 0.33333333333333 0.16666666666667 0.34248375774700 121.760 > 10 74 Sb 0.83333333333333 0.16666666666667 0.34248375774700 121.760 > 10 75 Sb 0.33333333333333 0.66666666666667 0.34248375774700 121.760 > 10 76 Sb 0.83333333333333 0.66666666666667 0.34248375774700 121.760 > 10 77 Sb 0.33333333333333 0.16666666666667 0.84248375774700 121.760 > 10 78 Sb 0.83333333333333 0.16666666666667 0.84248375774700 121.760 > 10 79 Sb 0.33333333333333 0.66666666666667 0.84248375774700 121.760 > 10 80 Sb 0.83333333333333 0.66666666666667 0.84248375774700 121.760 > 10 81 Sb 0.16666666666667 0.33333333333333 0.15751624225300 121.760 > 11 82 Sb 0.66666666666667 0.33333333333333 0.15751624225300 121.760 > 11 83 Sb 0.16666666666667 0.83333333333333 0.15751624225300 121.760 > 11 84 Sb 0.66666666666667 0.83333333333333 0.15751624225300 121.760 > 11 85 Sb 0.16666666666667 0.33333333333333 0.65751624225300 121.760 > 11 86 Sb 0.66666666666667 0.33333333333333 0.65751624225300 121.760 > 11 87 Sb 0.16666666666667 0.83333333333333 0.65751624225300 121.760 > 11 88 Sb 0.66666666666667 0.83333333333333 0.65751624225300 121.760 > 11 *89 Cs 0.33333333333333 0.16666666666667 0.08216513702559 132.905 > 12 90 Cs 0.83333333333333 0.16666666666667 0.08216513702559 132.905 > 12 91 Cs 0.33333333333333 0.66666666666667 0.08216513702559 132.905 > 12 92 Cs 0.83333333333333 0.66666666666667 0.08216513702559 132.905 > 12 93 Cs 0.33333333333333 0.16666666666667 0.58216513702559 132.905 > 12 94 Cs 0.83333333333333 0.16666666666667 0.58216513702559 132.905 > 12 95 Cs 0.33333333333333 0.66666666666667 0.58216513702559 132.905 > 12 96 Cs 0.83333333333333 0.66666666666667 0.58216513702559 132.905 > 12 97 Cs 0.16666666666667 0.33333333333333 0.41783486297441 132.905 > 13 98 Cs 0.66666666666667 0.33333333333333 0.41783486297441 132.905 > 13 99 Cs 0.16666666666667 0.83333333333333 0.41783486297441 132.905 > 13 100 Cs 0.66666666666667 0.83333333333333 0.41783486297441 132.905 > 13 101 Cs 0.16666666666667 0.33333333333333 0.91783486297441 132.905 > 13 102 Cs 0.66666666666667 0.33333333333333 0.91783486297441 132.905 > 13 103 Cs 0.16666666666667 0.83333333333333 0.91783486297441 132.905 > 13 104 Cs 0.66666666666667 0.83333333333333 0.91783486297441 132.905 > 13 *105 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 14 106 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 14 107 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 14 108 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 14 109 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 14 110 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 14 111 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 14 112 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7731166 -0.0000000 0.0000000 0.0000000 3.7731166 0.0000000 0.0000000 0.0000000 3.7258404 -------------------------- Born effective charges -------------------------- 1 Cl -1.6271919 0.5838558 -0.7982891 0.5838558 -0.9530133 0.4608924 -0.8928132 0.5154660 -1.3648682 2 Cl -0.6159240 -0.0000000 -0.0000000 0.0000000 -1.9642813 -0.9217849 -0.0000000 -1.0309319 -1.3648682 3 Cl -1.6271919 -0.5838558 0.7982891 -0.5838558 -0.9530133 0.4608924 0.8928132 0.5154660 -1.3648682 4 Cl -1.6271919 -0.5838558 0.7982891 -0.5838558 -0.9530133 0.4608924 0.8928132 0.5154660 -1.3648682 5 Cl -0.6159240 -0.0000000 -0.0000000 0.0000000 -1.9642813 -0.9217849 -0.0000000 -1.0309319 -1.3648682 6 Cl -0.6446063 -0.0000000 -0.0000000 0.0000000 -2.5785939 -1.6689011 -0.0000000 -1.0498221 -1.4973575 7 Cl -2.0950970 -0.8374412 1.4453107 -0.8374412 -1.1281032 0.8344505 0.9091726 0.5249110 -1.4973575 8 Cl -2.0950970 0.8374412 -1.4453107 0.8374412 -1.1281032 0.8344505 -0.9091726 0.5249110 -1.4973575 9 Cl -1.6271919 0.5838558 -0.7982891 0.5838558 -0.9530133 0.4608924 -0.8928132 0.5154660 -1.3648682 10 Sb 4.3106906 -0.0000000 0.0000000 0.0000000 4.3106906 -0.0000000 -0.0000000 -0.0000000 4.3157585 11 Sb 4.3106906 -0.0000000 0.0000000 0.0000000 4.3106906 -0.0000000 -0.0000000 -0.0000000 4.3157585 12 Cs 1.2319380 -0.0000000 0.0000000 0.0000000 1.2319380 -0.0000000 -0.0000000 -0.0000000 1.5714692 13 Cs 1.2319380 -0.0000000 0.0000000 0.0000000 1.2319380 -0.0000000 -0.0000000 -0.0000000 1.5714692 14 Cs 1.4901586 0.0000000 0.0000000 0.0000000 1.4901586 -0.0000000 -0.0000000 -0.0000000 0.9068266 ---------------------------------------------------------------------------- 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: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 704 Number of blocks in projector: 448 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 316 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 258 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 130 Use standard eigh solver. Tree of FC basis block matrices: - (704, 688), data: False |-- (130, 125), data: True |-- (258, 254), data: True |-- (316, 309), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 0.593 Solver_block: 160 / 160 - Time: 0.393 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.003 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 704 Number of blocks in projector: 448 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 316 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 258 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 130 Use standard eigh solver. Tree of FC basis block matrices: - (704, 688), data: False |-- (130, 125), data: True |-- (258, 254), data: True |-- (316, 309), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:27:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:27:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.549273081131898 0.000000000000000 0.000000000000000 b -3.774636540565949 6.537862268366244 0.000000000000000 c 0.000000000000000 0.000000000000000 9.241530310000000 Atomic positions (fractional): 1 Cl 0.82658104697386 0.17341895302614 0.83533614286750 35.453 2 Cl 0.82658104697386 0.65316209394772 0.83533614286750 35.453 3 Cl 0.34683790605228 0.17341895302614 0.83533614286750 35.453 4 Cl 0.65316209394772 0.82658104697386 0.16466385713250 35.453 5 Cl 0.17341895302614 0.34683790605228 0.16466385713250 35.453 6 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 7 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 8 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 9 Cl 0.17341895302614 0.82658104697386 0.16466385713250 35.453 10 Sb 0.66666666666667 0.33333333333333 0.68496751549399 121.760 11 Sb 0.33333333333333 0.66666666666667 0.31503248450601 121.760 12 Cs 0.66666666666667 0.33333333333333 0.16433027405118 132.905 13 Cs 0.33333333333333 0.66666666666667 0.83566972594882 132.905 14 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.098546162263796 0.000000000000000 0.000000000000000 b -7.549273081131898 13.075724536732489 0.000000000000000 c 0.000000000000000 0.000000000000000 18.483060620000000 Atomic positions (fractional): 1 Cl 0.41329052348693 0.08670947651307 0.41766807143375 35.453 > 1 2 Cl 0.91329052348693 0.08670947651307 0.41766807143375 35.453 > 1 3 Cl 0.41329052348693 0.58670947651307 0.41766807143375 35.453 > 1 4 Cl 0.91329052348693 0.58670947651307 0.41766807143375 35.453 > 1 5 Cl 0.41329052348693 0.08670947651307 0.91766807143375 35.453 > 1 6 Cl 0.91329052348693 0.08670947651307 0.91766807143375 35.453 > 1 7 Cl 0.41329052348693 0.58670947651307 0.91766807143375 35.453 > 1 8 Cl 0.91329052348693 0.58670947651307 0.91766807143375 35.453 > 1 9 Cl 0.41329052348693 0.32658104697386 0.41766807143375 35.453 > 9 10 Cl 0.91329052348693 0.32658104697386 0.41766807143375 35.453 > 9 11 Cl 0.41329052348693 0.82658104697386 0.41766807143375 35.453 > 9 12 Cl 0.91329052348693 0.82658104697386 0.41766807143375 35.453 > 9 13 Cl 0.41329052348693 0.32658104697386 0.91766807143375 35.453 > 9 14 Cl 0.91329052348693 0.32658104697386 0.91766807143375 35.453 > 9 15 Cl 0.41329052348693 0.82658104697386 0.91766807143375 35.453 > 9 16 Cl 0.91329052348693 0.82658104697386 0.91766807143375 35.453 > 9 17 Cl 0.17341895302614 0.08670947651307 0.41766807143375 35.453 > 17 18 Cl 0.67341895302614 0.08670947651307 0.41766807143375 35.453 > 17 19 Cl 0.17341895302614 0.58670947651307 0.41766807143375 35.453 > 17 20 Cl 0.67341895302614 0.58670947651307 0.41766807143375 35.453 > 17 21 Cl 0.17341895302614 0.08670947651307 0.91766807143375 35.453 > 17 22 Cl 0.67341895302614 0.08670947651307 0.91766807143375 35.453 > 17 23 Cl 0.17341895302614 0.58670947651307 0.91766807143375 35.453 > 17 24 Cl 0.67341895302614 0.58670947651307 0.91766807143375 35.453 > 17 25 Cl 0.32658104697386 0.41329052348693 0.08233192856625 35.453 > 25 26 Cl 0.82658104697386 0.41329052348693 0.08233192856625 35.453 > 25 27 Cl 0.32658104697386 0.91329052348693 0.08233192856625 35.453 > 25 28 Cl 0.82658104697386 0.91329052348693 0.08233192856625 35.453 > 25 29 Cl 0.32658104697386 0.41329052348693 0.58233192856625 35.453 > 25 30 Cl 0.82658104697386 0.41329052348693 0.58233192856625 35.453 > 25 31 Cl 0.32658104697386 0.91329052348693 0.58233192856625 35.453 > 25 32 Cl 0.82658104697386 0.91329052348693 0.58233192856625 35.453 > 25 33 Cl 0.08670947651307 0.17341895302614 0.08233192856625 35.453 > 33 34 Cl 0.58670947651307 0.17341895302614 0.08233192856625 35.453 > 33 35 Cl 0.08670947651307 0.67341895302614 0.08233192856625 35.453 > 33 36 Cl 0.58670947651307 0.67341895302614 0.08233192856625 35.453 > 33 37 Cl 0.08670947651307 0.17341895302614 0.58233192856625 35.453 > 33 38 Cl 0.58670947651307 0.17341895302614 0.58233192856625 35.453 > 33 39 Cl 0.08670947651307 0.67341895302614 0.58233192856625 35.453 > 33 40 Cl 0.58670947651307 0.67341895302614 0.58233192856625 35.453 > 33 41 Cl 0.25000000000000 0.00000000000000 0.25000000000000 35.453 > 41 42 Cl 0.75000000000000 0.00000000000000 0.25000000000000 35.453 > 41 43 Cl 0.25000000000000 0.50000000000000 0.25000000000000 35.453 > 41 44 Cl 0.75000000000000 0.50000000000000 0.25000000000000 35.453 > 41 45 Cl 0.25000000000000 0.00000000000000 0.75000000000000 35.453 > 41 46 Cl 0.75000000000000 0.00000000000000 0.75000000000000 35.453 > 41 47 Cl 0.25000000000000 0.50000000000000 0.75000000000000 35.453 > 41 48 Cl 0.75000000000000 0.50000000000000 0.75000000000000 35.453 > 41 49 Cl 0.00000000000000 0.25000000000000 0.25000000000000 35.453 > 49 50 Cl 0.50000000000000 0.25000000000000 0.25000000000000 35.453 > 49 51 Cl 0.00000000000000 0.75000000000000 0.25000000000000 35.453 > 49 52 Cl 0.50000000000000 0.75000000000000 0.25000000000000 35.453 > 49 53 Cl 0.00000000000000 0.25000000000000 0.75000000000000 35.453 > 49 54 Cl 0.50000000000000 0.25000000000000 0.75000000000000 35.453 > 49 55 Cl 0.00000000000000 0.75000000000000 0.75000000000000 35.453 > 49 56 Cl 0.50000000000000 0.75000000000000 0.75000000000000 35.453 > 49 57 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 57 58 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 57 59 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 57 60 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 57 61 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 57 62 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 57 63 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 57 64 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 57 65 Cl 0.08670947651307 0.41329052348693 0.08233192856625 35.453 > 65 66 Cl 0.58670947651307 0.41329052348693 0.08233192856625 35.453 > 65 67 Cl 0.08670947651307 0.91329052348693 0.08233192856625 35.453 > 65 68 Cl 0.58670947651307 0.91329052348693 0.08233192856625 35.453 > 65 69 Cl 0.08670947651307 0.41329052348693 0.58233192856625 35.453 > 65 70 Cl 0.58670947651307 0.41329052348693 0.58233192856625 35.453 > 65 71 Cl 0.08670947651307 0.91329052348693 0.58233192856625 35.453 > 65 72 Cl 0.58670947651307 0.91329052348693 0.58233192856625 35.453 > 65 73 Sb 0.33333333333333 0.16666666666667 0.34248375774700 121.760 > 73 74 Sb 0.83333333333333 0.16666666666667 0.34248375774700 121.760 > 73 75 Sb 0.33333333333333 0.66666666666667 0.34248375774700 121.760 > 73 76 Sb 0.83333333333333 0.66666666666667 0.34248375774700 121.760 > 73 77 Sb 0.33333333333333 0.16666666666667 0.84248375774700 121.760 > 73 78 Sb 0.83333333333333 0.16666666666667 0.84248375774700 121.760 > 73 79 Sb 0.33333333333333 0.66666666666667 0.84248375774700 121.760 > 73 80 Sb 0.83333333333333 0.66666666666667 0.84248375774700 121.760 > 73 81 Sb 0.16666666666667 0.33333333333333 0.15751624225300 121.760 > 81 82 Sb 0.66666666666667 0.33333333333333 0.15751624225300 121.760 > 81 83 Sb 0.16666666666667 0.83333333333333 0.15751624225300 121.760 > 81 84 Sb 0.66666666666667 0.83333333333333 0.15751624225300 121.760 > 81 85 Sb 0.16666666666667 0.33333333333333 0.65751624225300 121.760 > 81 86 Sb 0.66666666666667 0.33333333333333 0.65751624225300 121.760 > 81 87 Sb 0.16666666666667 0.83333333333333 0.65751624225300 121.760 > 81 88 Sb 0.66666666666667 0.83333333333333 0.65751624225300 121.760 > 81 89 Cs 0.33333333333333 0.16666666666667 0.08216513702559 132.905 > 89 90 Cs 0.83333333333333 0.16666666666667 0.08216513702559 132.905 > 89 91 Cs 0.33333333333333 0.66666666666667 0.08216513702559 132.905 > 89 92 Cs 0.83333333333333 0.66666666666667 0.08216513702559 132.905 > 89 93 Cs 0.33333333333333 0.16666666666667 0.58216513702559 132.905 > 89 94 Cs 0.83333333333333 0.16666666666667 0.58216513702559 132.905 > 89 95 Cs 0.33333333333333 0.66666666666667 0.58216513702559 132.905 > 89 96 Cs 0.83333333333333 0.66666666666667 0.58216513702559 132.905 > 89 97 Cs 0.16666666666667 0.33333333333333 0.41783486297441 132.905 > 97 98 Cs 0.66666666666667 0.33333333333333 0.41783486297441 132.905 > 97 99 Cs 0.16666666666667 0.83333333333333 0.41783486297441 132.905 > 97 100 Cs 0.66666666666667 0.83333333333333 0.41783486297441 132.905 > 97 101 Cs 0.16666666666667 0.33333333333333 0.91783486297441 132.905 > 97 102 Cs 0.66666666666667 0.33333333333333 0.91783486297441 132.905 > 97 103 Cs 0.16666666666667 0.83333333333333 0.91783486297441 132.905 > 97 104 Cs 0.66666666666667 0.83333333333333 0.91783486297441 132.905 > 97 105 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 105 106 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 105 107 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 105 108 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 105 109 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 105 110 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 105 111 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 105 112 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7731166 -0.0000000 0.0000000 0.0000000 3.7731166 0.0000000 0.0000000 0.0000000 3.7258404 -------------------------- Born effective charges -------------------------- 1 Cl -1.6271919 0.5838558 -0.7982891 0.5838558 -0.9530133 0.4608924 -0.8928132 0.5154660 -1.3648682 2 Cl -0.6159240 -0.0000000 -0.0000000 0.0000000 -1.9642813 -0.9217849 -0.0000000 -1.0309319 -1.3648682 3 Cl -1.6271919 -0.5838558 0.7982891 -0.5838558 -0.9530133 0.4608924 0.8928132 0.5154660 -1.3648682 4 Cl -1.6271919 -0.5838558 0.7982891 -0.5838558 -0.9530133 0.4608924 0.8928132 0.5154660 -1.3648682 5 Cl -0.6159240 -0.0000000 -0.0000000 0.0000000 -1.9642813 -0.9217849 -0.0000000 -1.0309319 -1.3648682 6 Cl -0.6446063 -0.0000000 -0.0000000 0.0000000 -2.5785939 -1.6689011 -0.0000000 -1.0498221 -1.4973575 7 Cl -2.0950970 -0.8374412 1.4453107 -0.8374412 -1.1281032 0.8344505 0.9091726 0.5249110 -1.4973575 8 Cl -2.0950970 0.8374412 -1.4453107 0.8374412 -1.1281032 0.8344505 -0.9091726 0.5249110 -1.4973575 9 Cl -1.6271919 0.5838558 -0.7982891 0.5838558 -0.9530133 0.4608924 -0.8928132 0.5154660 -1.3648682 10 Sb 4.3106906 -0.0000000 0.0000000 0.0000000 4.3106906 -0.0000000 -0.0000000 -0.0000000 4.3157585 11 Sb 4.3106906 -0.0000000 0.0000000 0.0000000 4.3106906 -0.0000000 -0.0000000 -0.0000000 4.3157585 12 Cs 1.2319380 -0.0000000 0.0000000 0.0000000 1.2319380 -0.0000000 -0.0000000 -0.0000000 1.5714692 13 Cs 1.2319380 -0.0000000 0.0000000 0.0000000 1.2319380 -0.0000000 -0.0000000 -0.0000000 1.5714692 14 Cs 1.4901586 0.0000000 0.0000000 0.0000000 1.4901586 -0.0000000 -0.0000000 -0.0000000 0.9068266 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000396 (zzz) 0.00000396 (zzz) 0.00000396 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000134 (yz) -0.00000134 (yz) 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 06:28:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:28:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.549273081131898 0.000000000000000 0.000000000000000 b -3.774636540565949 6.537862268366244 0.000000000000000 c 0.000000000000000 0.000000000000000 9.241530310000000 Atomic positions (fractional): 1 Cl 0.82658104697386 0.17341895302614 0.83533614286750 35.453 2 Cl 0.82658104697386 0.65316209394772 0.83533614286750 35.453 3 Cl 0.34683790605228 0.17341895302614 0.83533614286750 35.453 4 Cl 0.65316209394772 0.82658104697386 0.16466385713250 35.453 5 Cl 0.17341895302614 0.34683790605228 0.16466385713250 35.453 6 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 7 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 8 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 9 Cl 0.17341895302614 0.82658104697386 0.16466385713250 35.453 10 Sb 0.66666666666667 0.33333333333333 0.68496751549399 121.760 11 Sb 0.33333333333333 0.66666666666667 0.31503248450601 121.760 12 Cs 0.66666666666667 0.33333333333333 0.16433027405118 132.905 13 Cs 0.33333333333333 0.66666666666667 0.83566972594882 132.905 14 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.098546162263796 0.000000000000000 0.000000000000000 b -7.549273081131898 13.075724536732489 0.000000000000000 c 0.000000000000000 0.000000000000000 18.483060620000000 Atomic positions (fractional): 1 Cl 0.41329052348693 0.08670947651307 0.41766807143375 35.453 > 1 2 Cl 0.91329052348693 0.08670947651307 0.41766807143375 35.453 > 1 3 Cl 0.41329052348693 0.58670947651307 0.41766807143375 35.453 > 1 4 Cl 0.91329052348693 0.58670947651307 0.41766807143375 35.453 > 1 5 Cl 0.41329052348693 0.08670947651307 0.91766807143375 35.453 > 1 6 Cl 0.91329052348693 0.08670947651307 0.91766807143375 35.453 > 1 7 Cl 0.41329052348693 0.58670947651307 0.91766807143375 35.453 > 1 8 Cl 0.91329052348693 0.58670947651307 0.91766807143375 35.453 > 1 9 Cl 0.41329052348693 0.32658104697386 0.41766807143375 35.453 > 9 10 Cl 0.91329052348693 0.32658104697386 0.41766807143375 35.453 > 9 11 Cl 0.41329052348693 0.82658104697386 0.41766807143375 35.453 > 9 12 Cl 0.91329052348693 0.82658104697386 0.41766807143375 35.453 > 9 13 Cl 0.41329052348693 0.32658104697386 0.91766807143375 35.453 > 9 14 Cl 0.91329052348693 0.32658104697386 0.91766807143375 35.453 > 9 15 Cl 0.41329052348693 0.82658104697386 0.91766807143375 35.453 > 9 16 Cl 0.91329052348693 0.82658104697386 0.91766807143375 35.453 > 9 17 Cl 0.17341895302614 0.08670947651307 0.41766807143375 35.453 > 17 18 Cl 0.67341895302614 0.08670947651307 0.41766807143375 35.453 > 17 19 Cl 0.17341895302614 0.58670947651307 0.41766807143375 35.453 > 17 20 Cl 0.67341895302614 0.58670947651307 0.41766807143375 35.453 > 17 21 Cl 0.17341895302614 0.08670947651307 0.91766807143375 35.453 > 17 22 Cl 0.67341895302614 0.08670947651307 0.91766807143375 35.453 > 17 23 Cl 0.17341895302614 0.58670947651307 0.91766807143375 35.453 > 17 24 Cl 0.67341895302614 0.58670947651307 0.91766807143375 35.453 > 17 25 Cl 0.32658104697386 0.41329052348693 0.08233192856625 35.453 > 25 26 Cl 0.82658104697386 0.41329052348693 0.08233192856625 35.453 > 25 27 Cl 0.32658104697386 0.91329052348693 0.08233192856625 35.453 > 25 28 Cl 0.82658104697386 0.91329052348693 0.08233192856625 35.453 > 25 29 Cl 0.32658104697386 0.41329052348693 0.58233192856625 35.453 > 25 30 Cl 0.82658104697386 0.41329052348693 0.58233192856625 35.453 > 25 31 Cl 0.32658104697386 0.91329052348693 0.58233192856625 35.453 > 25 32 Cl 0.82658104697386 0.91329052348693 0.58233192856625 35.453 > 25 33 Cl 0.08670947651307 0.17341895302614 0.08233192856625 35.453 > 33 34 Cl 0.58670947651307 0.17341895302614 0.08233192856625 35.453 > 33 35 Cl 0.08670947651307 0.67341895302614 0.08233192856625 35.453 > 33 36 Cl 0.58670947651307 0.67341895302614 0.08233192856625 35.453 > 33 37 Cl 0.08670947651307 0.17341895302614 0.58233192856625 35.453 > 33 38 Cl 0.58670947651307 0.17341895302614 0.58233192856625 35.453 > 33 39 Cl 0.08670947651307 0.67341895302614 0.58233192856625 35.453 > 33 40 Cl 0.58670947651307 0.67341895302614 0.58233192856625 35.453 > 33 41 Cl 0.25000000000000 0.00000000000000 0.25000000000000 35.453 > 41 42 Cl 0.75000000000000 0.00000000000000 0.25000000000000 35.453 > 41 43 Cl 0.25000000000000 0.50000000000000 0.25000000000000 35.453 > 41 44 Cl 0.75000000000000 0.50000000000000 0.25000000000000 35.453 > 41 45 Cl 0.25000000000000 0.00000000000000 0.75000000000000 35.453 > 41 46 Cl 0.75000000000000 0.00000000000000 0.75000000000000 35.453 > 41 47 Cl 0.25000000000000 0.50000000000000 0.75000000000000 35.453 > 41 48 Cl 0.75000000000000 0.50000000000000 0.75000000000000 35.453 > 41 49 Cl 0.00000000000000 0.25000000000000 0.25000000000000 35.453 > 49 50 Cl 0.50000000000000 0.25000000000000 0.25000000000000 35.453 > 49 51 Cl 0.00000000000000 0.75000000000000 0.25000000000000 35.453 > 49 52 Cl 0.50000000000000 0.75000000000000 0.25000000000000 35.453 > 49 53 Cl 0.00000000000000 0.25000000000000 0.75000000000000 35.453 > 49 54 Cl 0.50000000000000 0.25000000000000 0.75000000000000 35.453 > 49 55 Cl 0.00000000000000 0.75000000000000 0.75000000000000 35.453 > 49 56 Cl 0.50000000000000 0.75000000000000 0.75000000000000 35.453 > 49 57 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 57 58 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 57 59 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 57 60 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 57 61 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 57 62 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 57 63 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 57 64 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 57 65 Cl 0.08670947651307 0.41329052348693 0.08233192856625 35.453 > 65 66 Cl 0.58670947651307 0.41329052348693 0.08233192856625 35.453 > 65 67 Cl 0.08670947651307 0.91329052348693 0.08233192856625 35.453 > 65 68 Cl 0.58670947651307 0.91329052348693 0.08233192856625 35.453 > 65 69 Cl 0.08670947651307 0.41329052348693 0.58233192856625 35.453 > 65 70 Cl 0.58670947651307 0.41329052348693 0.58233192856625 35.453 > 65 71 Cl 0.08670947651307 0.91329052348693 0.58233192856625 35.453 > 65 72 Cl 0.58670947651307 0.91329052348693 0.58233192856625 35.453 > 65 73 Sb 0.33333333333333 0.16666666666667 0.34248375774700 121.760 > 73 74 Sb 0.83333333333333 0.16666666666667 0.34248375774700 121.760 > 73 75 Sb 0.33333333333333 0.66666666666667 0.34248375774700 121.760 > 73 76 Sb 0.83333333333333 0.66666666666667 0.34248375774700 121.760 > 73 77 Sb 0.33333333333333 0.16666666666667 0.84248375774700 121.760 > 73 78 Sb 0.83333333333333 0.16666666666667 0.84248375774700 121.760 > 73 79 Sb 0.33333333333333 0.66666666666667 0.84248375774700 121.760 > 73 80 Sb 0.83333333333333 0.66666666666667 0.84248375774700 121.760 > 73 81 Sb 0.16666666666667 0.33333333333333 0.15751624225300 121.760 > 81 82 Sb 0.66666666666667 0.33333333333333 0.15751624225300 121.760 > 81 83 Sb 0.16666666666667 0.83333333333333 0.15751624225300 121.760 > 81 84 Sb 0.66666666666667 0.83333333333333 0.15751624225300 121.760 > 81 85 Sb 0.16666666666667 0.33333333333333 0.65751624225300 121.760 > 81 86 Sb 0.66666666666667 0.33333333333333 0.65751624225300 121.760 > 81 87 Sb 0.16666666666667 0.83333333333333 0.65751624225300 121.760 > 81 88 Sb 0.66666666666667 0.83333333333333 0.65751624225300 121.760 > 81 89 Cs 0.33333333333333 0.16666666666667 0.08216513702559 132.905 > 89 90 Cs 0.83333333333333 0.16666666666667 0.08216513702559 132.905 > 89 91 Cs 0.33333333333333 0.66666666666667 0.08216513702559 132.905 > 89 92 Cs 0.83333333333333 0.66666666666667 0.08216513702559 132.905 > 89 93 Cs 0.33333333333333 0.16666666666667 0.58216513702559 132.905 > 89 94 Cs 0.83333333333333 0.16666666666667 0.58216513702559 132.905 > 89 95 Cs 0.33333333333333 0.66666666666667 0.58216513702559 132.905 > 89 96 Cs 0.83333333333333 0.66666666666667 0.58216513702559 132.905 > 89 97 Cs 0.16666666666667 0.33333333333333 0.41783486297441 132.905 > 97 98 Cs 0.66666666666667 0.33333333333333 0.41783486297441 132.905 > 97 99 Cs 0.16666666666667 0.83333333333333 0.41783486297441 132.905 > 97 100 Cs 0.66666666666667 0.83333333333333 0.41783486297441 132.905 > 97 101 Cs 0.16666666666667 0.33333333333333 0.91783486297441 132.905 > 97 102 Cs 0.66666666666667 0.33333333333333 0.91783486297441 132.905 > 97 103 Cs 0.16666666666667 0.83333333333333 0.91783486297441 132.905 > 97 104 Cs 0.66666666666667 0.83333333333333 0.91783486297441 132.905 > 97 105 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 105 106 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 105 107 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 105 108 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 105 109 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 105 110 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 105 111 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 105 112 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7731166 -0.0000000 0.0000000 0.0000000 3.7731166 0.0000000 0.0000000 0.0000000 3.7258404 -------------------------- Born effective charges -------------------------- 1 Cl -1.6271919 0.5838558 -0.7982891 0.5838558 -0.9530133 0.4608924 -0.8928132 0.5154660 -1.3648682 2 Cl -0.6159240 -0.0000000 -0.0000000 0.0000000 -1.9642813 -0.9217849 -0.0000000 -1.0309319 -1.3648682 3 Cl -1.6271919 -0.5838558 0.7982891 -0.5838558 -0.9530133 0.4608924 0.8928132 0.5154660 -1.3648682 4 Cl -1.6271919 -0.5838558 0.7982891 -0.5838558 -0.9530133 0.4608924 0.8928132 0.5154660 -1.3648682 5 Cl -0.6159240 -0.0000000 -0.0000000 0.0000000 -1.9642813 -0.9217849 -0.0000000 -1.0309319 -1.3648682 6 Cl -0.6446063 -0.0000000 -0.0000000 0.0000000 -2.5785939 -1.6689011 -0.0000000 -1.0498221 -1.4973575 7 Cl -2.0950970 -0.8374412 1.4453107 -0.8374412 -1.1281032 0.8344505 0.9091726 0.5249110 -1.4973575 8 Cl -2.0950970 0.8374412 -1.4453107 0.8374412 -1.1281032 0.8344505 -0.9091726 0.5249110 -1.4973575 9 Cl -1.6271919 0.5838558 -0.7982891 0.5838558 -0.9530133 0.4608924 -0.8928132 0.5154660 -1.3648682 10 Sb 4.3106906 -0.0000000 0.0000000 0.0000000 4.3106906 -0.0000000 -0.0000000 -0.0000000 4.3157585 11 Sb 4.3106906 -0.0000000 0.0000000 0.0000000 4.3106906 -0.0000000 -0.0000000 -0.0000000 4.3157585 12 Cs 1.2319380 -0.0000000 0.0000000 0.0000000 1.2319380 -0.0000000 -0.0000000 -0.0000000 1.5714692 13 Cs 1.2319380 -0.0000000 0.0000000 0.0000000 1.2319380 -0.0000000 -0.0000000 -0.0000000 1.5714692 14 Cs 1.4901586 0.0000000 0.0000000 0.0000000 1.4901586 -0.0000000 -0.0000000 -0.0000000 0.9068266 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000396 (zzz) 0.00000396 (zzz) 0.00000396 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 5 ] 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: 0.54, Number of G-points: 291, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.667 ( 0.000 0.000 0.000) 0.000 0.667 ( 0.000 0.000 0.000) 0.000 0.699 ( 0.000 0.000 0.000) 0.000 0.737 ( 0.000 0.000 0.000) 0.000 0.919 ( 0.000 0.000 0.000) 0.000 0.919 ( 0.000 0.000 0.000) 0.000 1.048 ( 0.000 0.000 0.000) 0.000 1.048 ( 0.000 0.000 0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.234 ( 0.000 0.000 0.000) 0.000 1.306 ( 0.000 0.000 0.000) 0.000 1.306 ( 0.000 0.000 0.000) 0.000 1.418 ( 0.000 0.000 0.000) 0.000 1.491 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.562 ( 0.000 0.000 0.000) 0.000 2.610 ( 0.000 0.000 0.000) 0.000 2.610 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.518 ( 0.000 0.000 0.000) 0.000 3.518 ( 0.000 0.000 0.000) 0.000 3.581 ( 0.000 0.000 0.000) 0.000 4.104 ( 0.000 0.000 0.000) 0.000 5.220 ( 0.000 0.000 0.000) 0.000 5.220 ( 0.000 0.000 0.000) 0.000 6.064 ( 0.000 0.000 0.000) 0.000 7.486 ( 0.000 0.000 0.000) 0.000 7.486 ( 0.000 0.000 0.000) 0.000 7.585 ( 0.000 0.000 0.000) 0.000 7.585 ( 0.000 0.000 0.000) 0.000 8.171 ( 0.000 0.000 0.000) 0.000 8.888 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.169 ( 7.392 4.268 3.682) 9.295 0.280 ( 12.084 6.977 8.044) 16.106 0.422 ( 17.408 10.051 -7.221) 21.359 0.656 ( -1.408 -0.813 -2.538) 3.014 0.742 ( 0.445 0.257 -0.200) 0.551 0.760 ( 6.603 3.812 1.093) 7.702 0.768 ( 5.580 3.222 0.681) 6.479 0.926 ( 1.034 0.597 0.181) 1.207 0.930 ( 0.951 0.549 0.128) 1.106 1.049 ( 0.179 0.104 -1.022) 1.043 1.072 ( 1.749 1.010 2.787) 3.442 1.145 ( 0.121 0.070 -0.505) 0.523 1.229 ( -0.429 -0.248 -0.033) 0.497 1.325 ( 1.464 0.845 -0.652) 1.812 1.335 ( 2.430 1.403 3.527) 4.507 1.432 ( 0.902 0.521 9.623) 9.679 1.488 ( 1.062 0.613 -11.590) 11.655 1.527 ( 2.903 1.676 -0.048) 3.353 2.072 ( 1.009 0.582 -0.294) 1.201 2.142 ( 0.282 0.163 -0.937) 0.992 2.153 ( -0.487 -0.281 1.066) 1.205 2.468 ( -5.656 -3.266 1.798) 6.774 2.549 ( -4.851 -2.800 -1.860) 5.902 2.651 ( -0.018 -0.010 -0.758) 0.758 2.779 ( -2.219 -1.281 0.840) 2.696 2.905 ( 2.510 1.449 1.932) 3.483 2.918 ( 3.164 1.827 -1.411) 3.917 3.251 ( -1.491 -0.861 -1.054) 2.019 3.299 ( 2.288 1.321 0.742) 2.744 3.519 ( 0.101 0.058 0.875) 0.883 3.525 ( 0.993 0.574 -0.654) 1.320 3.583 ( 0.003 0.002 -0.053) 0.053 4.088 ( -1.398 -0.807 -0.011) 1.614 5.203 ( -1.486 -0.858 -1.944) 2.593 6.011 ( -4.300 -2.483 -6.457) 8.146 6.475 ( -6.111 -3.528 9.066) 11.488 7.443 ( -2.524 -1.457 -3.541) 4.586 7.492 ( 0.698 0.403 3.858) 3.941 7.634 ( 3.142 1.814 4.662) 5.907 8.191 ( 1.426 0.823 4.885) 5.155 8.463 ( 0.268 0.155 -10.757) 10.762 8.841 ( -4.120 -2.378 0.125) 4.759 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 6.765 3.906 2.422) 8.178 0.517 ( 8.900 5.139 5.718) 11.761 0.617 ( -1.898 -1.096 -4.251) 4.782 0.723 ( 8.429 4.867 -4.562) 10.750 0.758 ( 1.848 1.067 -1.651) 2.698 0.848 ( 0.953 0.550 -1.510) 1.869 0.896 ( 3.351 1.935 1.226) 4.059 0.969 ( 1.120 0.647 -0.437) 1.365 0.976 ( 4.054 2.341 -0.435) 4.702 1.098 ( 5.237 3.023 3.716) 7.097 1.140 ( 3.146 1.817 5.592) 6.669 1.161 ( 1.799 1.039 0.211) 2.088 1.238 ( 2.893 1.670 0.648) 3.403 1.359 ( 2.147 1.240 -2.213) 3.323 1.402 ( 3.383 1.953 2.866) 4.845 1.436 ( -0.399 -0.230 8.384) 8.397 1.565 ( 5.760 3.326 -10.989) 12.845 1.599 ( 3.112 1.797 -0.662) 3.654 2.081 ( -0.298 -0.172 -2.089) 2.117 2.118 ( -2.992 -1.728 1.670) 3.838 2.170 ( 2.162 1.248 -0.128) 2.499 2.329 ( -7.308 -4.219 3.077) 8.982 2.421 ( -6.288 -3.630 -1.434) 7.401 2.596 ( -3.126 -1.805 -2.282) 4.270 2.750 ( -1.188 -0.686 0.821) 1.599 2.962 ( 2.507 1.448 2.293) 3.693 3.005 ( 4.526 2.613 0.440) 5.245 3.205 ( -2.595 -1.498 -1.941) 3.570 3.347 ( 1.509 0.871 -0.360) 1.779 3.523 ( 0.248 0.143 1.250) 1.282 3.575 ( 2.337 1.349 -1.523) 3.099 3.583 ( 1.478 0.853 0.879) 1.919 4.042 ( -2.803 -1.619 -0.006) 3.237 5.160 ( -2.206 -1.273 -2.840) 3.815 5.908 ( -4.214 -2.433 -9.710) 10.861 6.300 ( -9.150 -5.283 12.603) 16.446 7.399 ( -1.347 -0.778 -2.500) 2.945 7.524 ( 2.364 1.365 3.589) 4.509 7.697 ( 2.332 1.346 4.163) 4.958 8.218 ( 0.795 0.459 8.011) 8.063 8.466 ( -0.116 -0.067 -15.079) 15.079 8.718 ( -6.688 -3.861 1.187) 7.813 ======================= Grid point 3 (4/40) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 4.713 2.721 0.974) 5.528 0.581 ( -1.200 -0.693 -3.280) 3.561 0.644 ( 2.395 1.383 1.437) 3.117 0.797 ( 3.025 1.747 2.912) 4.548 0.842 ( 1.922 1.109 -3.737) 4.347 0.849 ( -0.336 -0.194 -0.932) 1.009 0.933 ( 1.062 0.613 -2.692) 2.958 0.969 ( -0.363 -0.209 -0.792) 0.896 1.048 ( 1.084 0.626 4.547) 4.717 1.143 ( -0.068 -0.039 1.235) 1.237 1.172 ( 1.686 0.973 -0.619) 2.043 1.291 ( 6.859 3.960 4.305) 9.015 1.313 ( 1.487 0.858 0.882) 1.930 1.413 ( -0.882 -0.509 2.792) 2.972 1.478 ( 3.414 1.971 0.939) 4.052 1.524 ( 12.039 6.951 1.481) 13.980 1.645 ( 0.730 0.422 -1.671) 1.872 1.714 ( 7.126 4.114 -7.045) 10.832 2.024 ( -5.197 -3.000 2.999) 6.708 2.072 ( -0.261 -0.151 -2.734) 2.750 2.122 ( -11.429 -6.598 0.575) 13.209 2.215 ( 1.141 0.659 0.650) 1.469 2.294 ( -4.352 -2.512 -0.319) 5.035 2.567 ( 0.473 0.273 0.258) 0.604 2.713 ( -2.043 -1.179 -0.801) 2.491 3.015 ( 2.298 1.327 2.393) 3.573 3.104 ( 4.100 2.367 2.160) 5.204 3.142 ( -2.947 -1.701 -2.429) 4.181 3.349 ( -1.286 -0.742 -2.051) 2.532 3.529 ( 0.265 0.153 0.885) 0.936 3.585 ( 0.532 0.307 0.639) 0.887 3.690 ( 5.748 3.319 -0.711) 6.675 3.965 ( -4.102 -2.369 0.150) 4.739 5.115 ( -1.627 -0.939 -2.065) 2.791 5.857 ( 0.012 0.007 -10.883) 10.883 6.096 ( -8.740 -5.046 12.445) 16.022 7.382 ( -0.269 -0.155 -1.167) 1.207 7.592 ( 3.347 1.933 1.411) 4.115 7.734 ( 1.041 0.601 2.391) 2.676 8.224 ( -0.205 -0.118 5.967) 5.972 8.459 ( -0.290 -0.167 -13.222) 13.226 8.570 ( -6.012 -3.471 4.376) 8.206 ======================= Grid point 4 (5/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 0.000 0.000 -0.000) 0.000 0.567 ( 0.000 0.000 0.000) 0.000 0.662 ( 0.000 0.000 0.000) 0.000 0.841 ( 0.000 0.000 0.000) 0.000 0.844 ( 0.000 0.000 0.000) 0.000 0.855 ( 0.000 0.000 -0.000) 0.000 0.950 ( 0.000 0.000 -0.000) 0.000 0.964 ( 0.000 0.000 -0.000) 0.000 1.045 ( 0.000 0.000 0.000) 0.000 1.139 ( 0.000 0.000 -0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.373 ( 0.000 0.000 -0.000) 0.000 1.396 ( 0.000 0.000 -0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.771 ( 0.000 0.000 -0.000) 0.000 1.836 ( 0.000 0.000 -0.000) 0.000 1.883 ( 0.000 0.000 0.000) 0.000 1.928 ( -0.000 -0.000 0.000) 0.000 2.071 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 -0.000) 0.000 2.263 ( 0.000 0.000 -0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 -0.000) 0.000 3.092 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 -0.000) 0.000 3.322 ( 0.000 0.000 -0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.593 ( 0.000 0.000 0.000) 0.000 3.786 ( 0.000 0.000 0.000) 0.000 3.891 ( 0.000 0.000 -0.000) 0.000 5.096 ( 0.000 0.000 0.000) 0.000 5.892 ( 0.000 0.000 -0.000) 0.000 5.960 ( -0.000 -0.000 0.000) 0.000 7.381 ( 0.000 0.000 -0.000) 0.000 7.638 ( 0.000 0.000 0.000) 0.000 7.745 ( 0.000 0.000 0.000) 0.000 8.218 ( 0.000 0.000 -0.000) 0.000 8.465 ( 0.000 0.000 -0.000) 0.000 8.487 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/40) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.241 ( 3.790 6.565 0.000) 7.581 0.494 ( 5.760 9.977 0.000) 11.520 0.654 ( 6.770 11.726 0.000) 13.540 0.708 ( 1.202 2.082 0.000) 2.404 0.752 ( 0.625 1.083 0.000) 1.251 0.759 ( 2.173 3.763 0.000) 4.345 0.873 ( 1.585 2.745 0.000) 3.170 0.938 ( 0.226 0.392 0.000) 0.452 0.964 ( 1.444 2.501 0.000) 2.888 1.041 ( -0.333 -0.578 0.000) 0.667 1.156 ( 3.826 6.627 0.000) 7.653 1.165 ( 1.102 1.908 0.000) 2.203 1.232 ( 1.481 2.564 0.000) 2.961 1.339 ( 0.768 1.330 0.000) 1.536 1.373 ( 0.601 1.041 0.000) 1.202 1.490 ( 2.693 4.664 0.000) 5.385 1.491 ( 0.646 1.120 0.000) 1.293 1.580 ( 2.022 3.503 0.000) 4.045 2.082 ( -0.220 -0.381 0.000) 0.439 2.136 ( -0.207 -0.358 0.000) 0.414 2.153 ( 0.007 0.011 0.000) 0.013 2.394 ( -2.257 -3.909 0.000) 4.513 2.416 ( -5.373 -9.305 0.000) 10.745 2.680 ( 0.515 0.892 0.000) 1.030 2.710 ( -2.499 -4.329 0.000) 4.998 2.935 ( 0.595 1.031 0.000) 1.190 2.993 ( 3.240 5.611 0.000) 6.479 3.214 ( -1.638 -2.837 0.000) 3.276 3.345 ( 1.727 2.991 0.000) 3.454 3.524 ( 0.170 0.294 0.000) 0.340 3.555 ( 1.711 2.963 0.000) 3.421 3.578 ( -0.309 -0.534 0.000) 0.617 4.058 ( -1.368 -2.370 0.000) 2.736 5.175 ( -1.058 -1.832 0.000) 2.115 5.947 ( -2.215 -3.836 0.000) 4.429 6.346 ( -5.212 -9.027 0.000) 10.424 7.427 ( -1.360 -2.355 0.000) 2.719 7.480 ( 0.949 1.644 0.000) 1.898 7.669 ( 0.747 1.293 0.000) 1.494 8.226 ( 1.131 1.958 0.000) 2.261 8.471 ( 0.290 0.502 0.000) 0.580 8.756 ( -3.585 -6.209 0.000) 7.169 ======================= Grid point 11 (7/40) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 6.496 3.542 1.132) 7.485 0.633 ( 2.148 4.535 1.538) 5.248 0.694 ( -5.862 7.554 -3.229) 10.093 0.776 ( 1.712 2.826 2.859) 4.370 0.803 ( 2.578 1.136 -4.220) 5.074 0.844 ( 2.178 -0.167 -0.389) 2.218 0.928 ( 0.294 1.892 -1.304) 2.317 0.979 ( 0.451 0.399 -1.225) 1.365 1.016 ( 4.939 2.626 1.488) 5.788 1.067 ( 8.110 -1.677 4.548) 9.448 1.175 ( -1.614 0.599 1.092) 2.039 1.207 ( 1.243 1.870 -1.130) 2.514 1.325 ( 0.434 1.028 1.807) 2.124 1.382 ( 1.078 -1.831 1.478) 2.588 1.456 ( 6.350 11.225 1.046) 12.939 1.519 ( 0.917 6.864 2.583) 7.391 1.601 ( 4.084 0.316 -3.117) 5.147 1.657 ( 4.114 4.014 -3.603) 6.784 2.041 ( -2.121 -3.873 0.314) 4.427 2.106 ( -2.721 -0.233 -1.206) 2.985 2.160 ( -0.528 -3.342 1.309) 3.628 2.222 ( -4.950 -6.534 0.311) 8.203 2.342 ( -2.187 -1.265 -0.253) 2.539 2.599 ( -4.435 -1.040 -0.216) 4.560 2.710 ( 1.086 -1.326 -0.280) 1.737 2.952 ( 2.049 -1.844 0.995) 2.930 3.104 ( 2.513 6.223 1.713) 6.926 3.155 ( -1.271 -2.963 -1.653) 3.622 3.386 ( -0.943 2.650 -1.061) 3.006 3.530 ( 0.094 0.542 0.481) 0.731 3.566 ( 0.562 -1.503 0.701) 1.751 3.643 ( 4.184 4.507 -0.561) 6.176 3.998 ( -2.776 -2.906 0.044) 4.019 5.140 ( -1.577 -0.583 -1.357) 2.161 5.884 ( -2.333 -0.150 -6.582) 6.985 6.161 ( -6.480 -8.222 7.724) 13.010 7.384 ( -1.085 -1.143 -0.952) 1.841 7.545 ( 4.370 1.340 1.731) 4.888 7.682 ( 1.329 -2.034 0.969) 2.616 8.247 ( -0.639 1.558 4.236) 4.559 8.475 ( -0.586 0.634 -7.982) 8.028 8.622 ( -5.108 -5.581 1.785) 7.773 ======================= Grid point 12 (8/40) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 3.173 1.250 0.398) 3.433 0.665 ( -0.074 0.712 0.330) 0.788 0.676 ( -5.863 9.224 -1.702) 11.061 0.812 ( 1.165 -1.579 -0.300) 1.985 0.843 ( 0.827 0.823 2.407) 2.675 0.847 ( 0.313 -0.204 -1.441) 1.488 0.952 ( 0.261 1.091 -1.596) 1.951 0.990 ( -0.138 2.801 -2.311) 3.634 1.047 ( -0.467 -0.299 3.552) 3.595 1.154 ( -0.984 0.308 0.067) 1.033 1.200 ( 2.135 1.777 0.383) 2.804 1.279 ( 6.546 -1.095 0.894) 6.697 1.329 ( 0.544 -1.710 0.677) 1.918 1.386 ( 2.288 -1.518 1.702) 3.231 1.539 ( 0.376 3.600 -0.470) 3.650 1.595 ( -0.457 -5.131 0.086) 5.152 1.738 ( 7.514 11.773 0.801) 13.990 1.788 ( 5.787 2.952 -3.865) 7.559 1.947 ( -3.988 -4.744 1.543) 6.387 1.986 ( -8.416 -4.451 0.081) 9.521 2.078 ( -1.377 -0.080 -1.415) 1.976 2.186 ( 0.591 -3.139 0.935) 3.329 2.301 ( -2.710 2.603 -0.243) 3.766 2.555 ( 0.934 -2.887 0.574) 3.088 2.706 ( -1.321 1.471 -0.656) 2.083 2.968 ( 3.594 -4.991 0.826) 6.205 3.097 ( -1.056 -1.466 -0.450) 1.862 3.215 ( 0.979 6.673 1.156) 6.843 3.360 ( -3.669 1.514 -1.654) 4.300 3.534 ( -0.011 0.151 0.143) 0.208 3.572 ( 1.537 -1.649 0.705) 2.362 3.760 ( 4.148 3.689 -0.472) 5.571 3.915 ( -3.479 -2.600 0.198) 4.347 5.117 ( -1.368 1.056 -0.737) 1.879 5.886 ( 1.326 2.603 -8.948) 9.413 5.994 ( -5.439 -4.803 9.436) 11.903 7.370 ( 0.212 -0.735 -0.320) 0.829 7.629 ( 4.843 -1.071 1.068) 5.073 7.674 ( 0.503 -2.945 -0.109) 2.989 8.242 ( -1.360 1.444 2.419) 3.129 8.462 ( 0.145 -2.308 -7.185) 7.548 8.516 ( -3.465 0.362 4.059) 5.349 ======================= Grid point 19 (9/40) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 2.339 4.052 0.000) 4.679 0.671 ( 0.249 0.431 0.000) 0.498 0.791 ( -0.592 -1.026 0.000) 1.185 0.794 ( 0.487 0.844 0.000) 0.974 0.843 ( 1.105 1.915 0.000) 2.211 0.872 ( 1.758 3.045 0.000) 3.516 0.972 ( -0.204 -0.352 0.000) 0.407 0.996 ( 2.861 4.955 0.000) 5.722 1.056 ( 1.292 2.238 0.000) 2.585 1.098 ( 2.552 4.421 0.000) 5.104 1.167 ( -0.601 -1.041 0.000) 1.203 1.245 ( 0.718 1.243 0.000) 1.436 1.316 ( -0.121 -0.209 0.000) 0.241 1.347 ( -0.956 -1.656 0.000) 1.913 1.553 ( -3.359 -5.817 0.000) 6.717 1.591 ( 2.231 3.865 0.000) 4.463 1.738 ( 7.168 12.416 0.000) 14.337 1.740 ( 2.677 4.636 0.000) 5.353 1.956 ( -2.629 -4.553 0.000) 5.258 2.028 ( -2.614 -4.528 0.000) 5.228 2.116 ( -1.776 -3.076 0.000) 3.552 2.142 ( -0.935 -1.620 0.000) 1.870 2.352 ( 0.656 1.137 0.000) 1.313 2.525 ( -2.777 -4.810 0.000) 5.554 2.731 ( 1.266 2.192 0.000) 2.531 2.903 ( -1.724 -2.986 0.000) 3.448 3.098 ( -1.160 -2.009 0.000) 2.320 3.235 ( 3.775 6.538 0.000) 7.549 3.424 ( 0.350 0.606 0.000) 0.700 3.524 ( -1.346 -2.331 0.000) 2.692 3.543 ( 0.355 0.614 0.000) 0.709 3.742 ( 3.084 5.341 0.000) 6.168 3.934 ( -2.143 -3.712 0.000) 4.287 5.138 ( 0.097 0.167 0.000) 0.193 5.893 ( 0.621 1.076 0.000) 1.242 6.019 ( -3.542 -6.134 0.000) 7.083 7.370 ( 0.109 0.189 0.000) 0.218 7.541 ( -1.436 -2.488 0.000) 2.872 7.676 ( 1.125 1.948 0.000) 2.249 8.266 ( 0.448 0.776 0.000) 0.896 8.443 ( -2.629 -4.554 0.000) 5.259 8.554 ( -0.365 -0.632 0.000) 0.730 ======================= Grid point 20 (10/40) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( -0.166 0.288 -0.000) 0.332 0.674 ( -0.180 0.311 0.000) 0.359 0.781 ( 0.616 -1.067 0.000) 1.232 0.781 ( 0.333 -0.577 -0.000) 0.666 0.881 ( -2.722 4.715 0.000) 5.444 0.883 ( -0.948 1.642 -0.000) 1.896 0.964 ( -0.152 0.264 0.000) 0.305 1.063 ( -2.042 3.537 0.000) 4.084 1.074 ( -3.104 5.376 -0.000) 6.208 1.140 ( 1.058 -1.832 -0.000) 2.115 1.209 ( 1.035 -1.793 -0.000) 2.070 1.248 ( 2.443 -4.231 0.000) 4.886 1.303 ( -1.131 1.959 0.000) 2.262 1.359 ( 1.068 -1.850 0.000) 2.136 1.433 ( 3.916 -6.782 0.000) 7.832 1.630 ( -1.898 3.288 0.000) 3.797 1.813 ( 0.036 -0.063 -0.000) 0.073 1.856 ( 1.243 -2.153 0.000) 2.486 1.932 ( -3.350 5.802 0.000) 6.699 1.982 ( -1.311 2.271 -0.000) 2.622 2.054 ( 1.334 -2.310 -0.000) 2.667 2.129 ( 1.314 -2.277 0.000) 2.629 2.365 ( -2.162 3.745 0.000) 4.324 2.471 ( 2.774 -4.805 -0.000) 5.548 2.760 ( -2.034 3.524 0.000) 4.069 2.864 ( 2.866 -4.964 0.000) 5.732 3.079 ( 0.272 -0.471 -0.000) 0.544 3.325 ( -2.007 3.476 -0.000) 4.013 3.404 ( -2.040 3.533 -0.000) 4.080 3.501 ( 2.302 -3.986 -0.000) 4.603 3.551 ( 0.017 -0.029 0.000) 0.033 3.818 ( -1.140 1.974 -0.000) 2.279 3.875 ( 0.821 -1.422 0.000) 1.642 5.140 ( -0.511 0.885 -0.000) 1.021 5.929 ( 0.362 -0.627 0.000) 0.724 5.933 ( -0.295 0.512 -0.000) 0.591 7.381 ( -1.364 2.362 0.000) 2.727 7.500 ( 4.050 -7.014 -0.000) 8.099 7.706 ( -1.007 1.745 -0.000) 2.015 8.280 ( -1.576 2.730 0.000) 3.152 8.378 ( 2.654 -4.597 0.000) 5.308 8.555 ( -0.923 1.599 -0.000) 1.846 ======================= Grid point 73 (11/40) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.232 ( 0.000 -0.000 7.701) 7.701 0.232 ( 0.000 0.000 7.701) 7.701 0.515 ( -0.000 -0.000 17.504) 17.504 0.584 ( 0.000 0.000 -9.158) 9.158 0.592 ( 0.000 -0.000 -4.897) 4.897 0.592 ( 0.000 -0.000 -4.897) 4.897 0.785 ( 0.000 -0.000 7.529) 7.529 0.903 ( 0.000 -0.000 -4.883) 4.883 0.903 ( 0.000 -0.000 -4.883) 4.883 0.981 ( 0.000 -0.000 -1.798) 1.798 0.981 ( 0.000 0.000 -1.798) 1.798 1.128 ( 0.000 -0.000 0.854) 0.854 1.128 ( 0.000 -0.000 0.854) 0.854 1.240 ( 0.000 -0.000 0.494) 0.494 1.434 ( 0.000 -0.000 7.511) 7.511 1.434 ( 0.000 0.000 7.511) 7.511 1.572 ( 0.000 0.000 6.225) 6.225 1.763 ( 0.000 0.000 -5.894) 5.894 2.033 ( 0.000 -0.000 -2.230) 2.230 2.154 ( 0.000 -0.000 0.804) 0.804 2.154 ( -0.000 -0.000 0.804) 0.804 2.525 ( 0.000 -0.000 -3.032) 3.032 2.566 ( 0.000 0.000 -3.265) 3.265 2.566 ( 0.000 0.000 -3.265) 3.265 2.825 ( 0.000 -0.000 -3.630) 3.630 2.825 ( 0.000 0.000 -3.630) 3.630 2.882 ( 0.000 0.000 2.079) 2.079 3.299 ( 0.000 -0.000 2.298) 2.298 3.299 ( 0.000 -0.000 2.298) 2.298 3.522 ( 0.000 0.000 0.268) 0.268 3.522 ( 0.000 0.000 0.268) 0.268 3.576 ( 0.000 -0.000 -1.422) 1.422 4.124 ( 0.000 0.000 1.519) 1.519 5.175 ( 0.000 -0.000 -3.589) 3.589 5.175 ( 0.000 -0.000 -3.589) 3.589 7.425 ( -0.000 -0.000 -3.230) 3.230 7.425 ( 0.000 0.000 -3.230) 3.230 7.480 ( 0.000 0.000 -0.207) 0.207 7.662 ( 0.000 -0.000 4.593) 4.593 7.662 ( 0.000 0.000 4.593) 4.593 8.692 ( 0.000 -0.000 1.172) 1.172 8.876 ( 0.000 0.000 -1.043) 1.043 ======================= Grid point 74 (12/40) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 4.321 2.495 4.291) 6.581 0.322 ( 8.283 4.782 5.060) 10.821 0.545 ( -1.231 -0.710 -4.211) 4.445 0.612 ( 6.593 3.806 6.014) 9.702 0.702 ( 6.809 3.931 -5.528) 9.611 0.710 ( 7.605 4.391 -1.356) 8.886 0.822 ( 4.340 2.506 10.128) 11.300 0.911 ( 2.848 1.644 -4.960) 5.951 0.950 ( 0.551 0.318 0.939) 1.135 0.983 ( 0.011 0.006 -1.412) 1.412 0.997 ( 4.035 2.330 -8.125) 9.366 1.146 ( 1.180 0.682 1.157) 1.788 1.183 ( 3.915 2.260 -4.144) 6.133 1.239 ( 0.332 0.192 -0.063) 0.389 1.413 ( 0.165 0.095 6.975) 6.977 1.464 ( 0.983 0.567 6.871) 6.964 1.607 ( 2.370 1.368 5.471) 6.117 1.683 ( -4.569 -2.638 1.536) 5.495 2.041 ( 0.335 0.193 -2.224) 2.257 2.137 ( 0.018 0.010 0.247) 0.247 2.156 ( -1.207 -0.697 -0.584) 1.511 2.463 ( -2.777 -1.604 -1.262) 3.446 2.487 ( -4.377 -2.527 -3.060) 5.908 2.619 ( -0.286 -0.165 -2.130) 2.155 2.813 ( -0.419 -0.242 -0.249) 0.544 2.862 ( 1.216 0.702 -1.665) 2.178 2.888 ( 3.130 1.807 -3.115) 4.772 3.266 ( -2.196 -1.268 2.042) 3.256 3.333 ( 1.540 0.889 2.011) 2.684 3.522 ( 0.632 0.365 -0.479) 0.873 3.535 ( 0.422 0.243 0.413) 0.639 3.570 ( 0.097 0.056 -0.409) 0.424 4.103 ( -1.446 -0.835 1.312) 2.123 5.140 ( -1.460 -0.843 -3.066) 3.499 5.491 ( 14.366 8.294 -16.270) 23.236 6.919 ( -24.190 -13.966 12.042) 30.418 7.383 ( -1.295 -0.748 -1.750) 2.302 7.507 ( 4.399 2.540 -2.658) 5.733 7.725 ( 2.206 1.273 3.086) 4.002 7.897 ( 7.155 4.131 -8.373) 11.763 8.663 ( -4.096 -2.365 7.926) 9.230 8.827 ( -4.022 -2.322 -1.248) 4.809 ======================= Grid point 75 (13/40) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 3.887 2.244 0.021) 4.489 0.512 ( 7.544 4.356 -1.945) 8.926 0.549 ( 1.455 0.840 2.603) 3.098 0.710 ( 2.687 1.551 0.215) 3.110 0.796 ( 1.896 1.095 -3.127) 3.817 0.842 ( 3.901 2.252 5.495) 7.106 0.935 ( -0.667 -0.385 1.034) 1.289 0.970 ( -0.069 -0.040 0.363) 0.372 0.997 ( 8.657 4.998 4.862) 11.116 1.068 ( 7.741 4.469 -6.140) 10.845 1.151 ( 7.734 4.465 -6.392) 10.982 1.185 ( 3.644 2.104 1.345) 4.418 1.223 ( 1.227 0.708 -1.064) 1.772 1.297 ( 4.150 2.396 -3.715) 6.063 1.440 ( 2.237 1.292 4.592) 5.269 1.485 ( 0.762 0.440 5.770) 5.837 1.619 ( -0.678 -0.392 4.643) 4.708 1.646 ( 0.746 0.431 2.549) 2.690 2.032 ( -0.984 -0.568 -1.512) 1.892 2.104 ( -3.101 -1.790 -2.425) 4.324 2.167 ( 2.314 1.336 -0.369) 2.698 2.379 ( -6.619 -3.821 0.784) 7.683 2.392 ( -3.900 -2.252 -0.846) 4.583 2.587 ( -0.652 -0.376 1.418) 1.606 2.763 ( -2.674 -1.544 0.381) 3.111 2.953 ( 2.710 1.565 -2.917) 4.278 2.974 ( 6.679 3.856 -3.342) 8.405 3.207 ( -2.998 -1.731 1.962) 3.979 3.342 ( -0.996 -0.575 0.457) 1.238 3.533 ( 0.374 0.216 -2.839) 2.872 3.539 ( -0.059 -0.034 0.075) 0.102 3.612 ( 3.889 2.246 2.340) 5.064 4.063 ( -2.214 -1.278 1.556) 2.993 5.116 ( -0.578 -0.334 -0.692) 0.962 5.634 ( 0.547 0.316 -11.185) 11.203 6.508 ( -14.427 -8.330 4.281) 17.200 7.370 ( 0.079 0.046 -0.157) 0.181 7.591 ( 2.922 1.687 1.400) 3.652 7.755 ( 0.402 0.232 0.809) 0.933 8.030 ( 5.654 3.264 -12.991) 14.539 8.531 ( -7.218 -4.167 9.861) 12.912 8.725 ( -4.561 -2.633 -0.300) 5.275 ======================= Grid point 76 (14/40) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 4.106 2.371 0.229) 4.747 0.588 ( 1.501 0.867 5.417) 5.688 0.625 ( 2.727 1.574 -2.629) 4.102 0.764 ( 2.529 1.460 -0.839) 3.038 0.825 ( 1.144 0.661 -1.294) 1.849 0.888 ( 0.675 0.390 2.908) 3.010 0.924 ( -0.591 -0.341 2.228) 2.330 0.969 ( 0.140 0.081 0.497) 0.522 1.123 ( 1.632 0.942 -1.118) 2.191 1.125 ( -0.500 -0.288 -2.278) 2.350 1.208 ( 2.276 1.314 3.209) 4.148 1.279 ( 0.702 0.405 -4.106) 4.186 1.373 ( 9.998 5.772 -0.787) 11.571 1.421 ( 1.726 0.996 0.595) 2.079 1.484 ( -1.179 -0.681 4.193) 4.408 1.541 ( 10.649 6.148 -0.303) 12.300 1.631 ( -1.767 -1.020 -1.573) 2.576 1.674 ( 5.059 2.921 3.505) 6.812 2.013 ( -0.503 -0.290 -1.179) 1.314 2.026 ( -4.277 -2.469 -1.305) 5.108 2.167 ( -11.072 -6.392 1.971) 12.935 2.218 ( 1.898 1.096 -0.629) 2.279 2.325 ( -2.032 -1.173 2.621) 3.517 2.601 ( 0.832 0.481 2.328) 2.519 2.716 ( -1.115 -0.644 1.118) 1.705 3.002 ( 1.470 0.849 -3.144) 3.573 3.112 ( 4.968 2.868 -1.649) 5.969 3.146 ( -1.997 -1.153 2.535) 3.427 3.296 ( -2.397 -1.384 -2.083) 3.464 3.533 ( -0.518 -0.299 -0.615) 0.858 3.541 ( 0.139 0.080 -3.390) 3.393 3.723 ( 5.613 3.240 2.944) 7.118 4.004 ( -3.170 -1.830 2.599) 4.489 5.118 ( 0.776 0.448 2.278) 2.448 5.620 ( -0.152 -0.088 -9.449) 9.450 6.239 ( -10.263 -5.925 0.597) 11.866 7.383 ( 0.910 0.525 1.134) 1.546 7.644 ( 2.042 1.179 2.705) 3.588 7.744 ( -1.255 -0.725 -1.552) 2.123 8.140 ( 3.890 2.246 -13.214) 13.956 8.369 ( -6.699 -3.868 6.239) 9.937 8.650 ( -1.997 -1.153 2.242) 3.216 ======================= Grid point 77 (15/40) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 1.683 0.972 2.541) 3.199 0.600 ( 0.088 0.051 3.909) 3.910 0.651 ( -0.078 -0.045 -1.127) 1.131 0.809 ( 0.727 0.420 -1.736) 1.929 0.848 ( 0.920 0.531 0.320) 1.110 0.887 ( -1.498 -0.865 2.514) 3.052 0.901 ( -0.182 -0.105 -0.687) 0.719 0.981 ( 0.999 0.577 1.369) 1.790 1.103 ( -1.152 -0.665 -2.352) 2.702 1.112 ( -1.247 -0.720 1.163) 1.851 1.245 ( -0.926 -0.534 -5.409) 5.514 1.296 ( 1.694 0.978 5.043) 5.409 1.405 ( -1.446 -0.835 1.498) 2.243 1.417 ( -5.230 -3.020 3.178) 6.824 1.476 ( -2.100 -1.212 -3.928) 4.616 1.652 ( 4.880 2.817 -0.119) 5.636 1.710 ( -3.389 -1.957 -4.801) 6.194 1.820 ( 5.579 3.221 2.455) 6.894 1.913 ( 1.959 1.131 1.341) 2.630 1.998 ( -3.727 -2.152 3.207) 5.367 2.019 ( 1.260 0.728 -2.075) 2.534 2.238 ( -0.093 -0.054 -0.176) 0.206 2.305 ( 0.203 0.117 4.541) 4.547 2.593 ( -1.153 -0.666 0.659) 1.485 2.724 ( 1.280 0.739 3.383) 3.692 2.998 ( -1.754 -1.013 -3.127) 3.726 3.131 ( -3.061 -1.767 -1.633) 3.893 3.146 ( 1.879 1.085 2.821) 3.559 3.308 ( 3.416 1.972 -1.849) 4.357 3.518 ( -0.786 -0.454 -1.253) 1.547 3.531 ( -1.042 -0.602 -4.311) 4.476 3.818 ( 0.927 0.535 2.765) 2.965 3.944 ( -0.522 -0.301 3.485) 3.537 5.148 ( 1.748 1.009 4.129) 4.596 5.664 ( 4.137 2.389 -11.542) 12.491 6.063 ( -5.094 -2.941 1.547) 6.082 7.405 ( 1.104 0.638 2.245) 2.582 7.666 ( -0.774 -0.447 2.291) 2.459 7.705 ( -2.158 -1.246 -3.510) 4.304 8.158 ( -2.949 -1.703 -8.683) 9.327 8.315 ( 3.684 2.127 0.024) 4.254 8.640 ( 1.061 0.613 4.224) 4.398 ======================= Grid point 79 (16/40) ======================= q-point: (-0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( -4.783 -2.761 5.648) 7.900 0.607 ( -4.832 -2.790 -0.867) 5.647 0.628 ( 1.106 0.639 0.237) 1.299 0.767 ( -2.703 -1.561 -0.362) 3.142 0.867 ( -0.644 -0.372 -0.045) 0.745 0.867 ( 0.728 0.420 0.670) 1.075 0.922 ( 1.702 0.983 -2.204) 2.953 1.008 ( 1.113 0.643 1.806) 2.217 1.067 ( -2.879 -1.662 -3.811) 5.057 1.071 ( -3.020 -1.744 2.664) 4.388 1.208 ( -1.627 -0.939 -5.711) 6.012 1.266 ( -7.162 -4.135 0.878) 8.316 1.279 ( -4.284 -2.474 8.071) 9.467 1.398 ( 0.470 0.271 0.756) 0.931 1.402 ( -3.329 -1.922 -3.806) 5.409 1.480 ( -11.076 -6.395 -2.910) 13.116 1.723 ( 0.498 0.288 3.995) 4.036 1.842 ( -3.037 -1.753 2.895) 4.547 1.962 ( 2.914 1.683 -0.439) 3.394 2.063 ( 2.016 1.164 -2.786) 3.631 2.130 ( 9.338 5.391 0.658) 10.803 2.220 ( -1.330 -0.768 0.395) 1.586 2.339 ( 3.135 1.810 3.287) 4.889 2.586 ( 1.328 0.767 1.609) 2.223 2.741 ( -0.153 -0.088 1.399) 1.410 2.947 ( -2.604 -1.503 -3.089) 4.311 3.050 ( -3.560 -2.056 -2.067) 4.601 3.203 ( 2.909 1.680 2.577) 4.234 3.370 ( 1.076 0.621 -0.022) 1.243 3.502 ( -0.574 -0.331 -1.389) 1.539 3.510 ( -0.149 -0.086 -4.959) 4.962 3.745 ( -5.313 -3.067 3.289) 6.961 3.999 ( 3.461 1.998 2.478) 4.702 5.186 ( 1.559 0.900 3.628) 4.051 5.750 ( 1.650 0.953 -15.041) 15.161 6.064 ( 6.700 3.869 5.875) 9.715 7.432 ( 1.437 0.830 3.326) 3.717 7.594 ( -5.198 -3.001 1.519) 6.192 7.653 ( -2.460 -1.420 -4.580) 5.390 8.090 ( -2.438 -1.408 -6.500) 7.084 8.471 ( 9.069 5.236 -2.636) 10.799 8.687 ( 2.850 1.645 5.869) 6.728 ======================= Grid point 80 (17/40) ======================= q-point: (-0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( -6.121 -3.534 6.971) 9.927 0.448 ( -7.995 -4.616 2.022) 9.451 0.638 ( -0.095 -0.055 -1.954) 1.957 0.731 ( -1.253 -0.723 -0.422) 1.507 0.824 ( -4.065 -2.347 -1.630) 4.969 0.842 ( -5.538 -3.197 -2.483) 6.860 0.958 ( 1.224 0.707 -2.500) 2.872 0.964 ( -3.107 -1.794 -1.033) 3.733 0.974 ( -5.071 -2.928 2.623) 6.416 1.016 ( -0.978 -0.565 -3.818) 3.982 1.071 ( -12.167 -7.025 5.215) 14.986 1.163 ( -2.272 -1.312 0.486) 2.669 1.196 ( -0.633 -0.365 -1.791) 1.935 1.294 ( -4.121 -2.379 -1.144) 4.894 1.355 ( -0.537 -0.310 1.065) 1.232 1.444 ( 1.676 0.967 2.164) 2.903 1.687 ( -3.135 -1.810 5.485) 6.572 1.756 ( -3.700 -2.136 5.008) 6.583 2.046 ( 3.877 2.239 -3.739) 5.833 2.077 ( -0.779 -0.450 -2.348) 2.515 2.193 ( -0.913 -0.527 1.578) 1.897 2.287 ( 5.506 3.179 -0.409) 6.371 2.440 ( 5.503 3.177 0.181) 6.357 2.650 ( 2.195 1.268 1.575) 2.984 2.727 ( 0.648 0.374 -0.812) 1.104 2.885 ( -2.971 -1.715 -3.843) 5.152 2.978 ( -3.087 -1.782 -1.810) 3.998 3.262 ( 2.259 1.304 2.572) 3.664 3.349 ( -2.114 -1.221 0.212) 2.451 3.496 ( 0.100 0.058 -0.939) 0.946 3.533 ( 1.513 0.873 -3.337) 3.767 3.632 ( -4.419 -2.551 3.053) 5.946 4.064 ( 2.329 1.345 1.549) 3.103 5.209 ( 0.377 0.218 1.036) 1.123 5.708 ( -5.603 -3.235 -17.633) 18.782 6.353 ( 18.600 10.739 10.098) 23.733 7.470 ( 1.746 1.008 3.204) 3.786 7.477 ( -4.622 -2.669 -0.546) 5.365 7.600 ( -2.051 -1.184 -3.567) 4.282 8.044 ( -2.163 -1.249 -6.209) 6.692 8.670 ( 8.050 4.647 -1.415) 9.402 8.747 ( 2.093 1.208 6.360) 6.803 ======================= Grid point 81 (18/40) ======================= q-point: (-0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.268 ( -4.367 -2.521 8.435) 9.827 0.312 ( -3.910 -2.257 9.819) 10.807 0.624 ( -1.278 -0.738 -4.027) 4.289 0.634 ( -9.122 -5.266 -1.148) 10.595 0.663 ( -7.349 -4.243 -7.466) 11.302 0.694 ( -6.410 -3.701 0.331) 7.409 0.823 ( -5.319 -3.071 12.005) 13.485 0.912 ( -2.001 -1.155 -4.756) 5.288 0.941 ( -1.219 -0.704 -0.113) 1.412 0.979 ( 0.461 0.266 -1.135) 1.253 0.983 ( -0.982 -0.567 -6.220) 6.322 1.133 ( -0.779 -0.450 0.422) 0.994 1.172 ( -2.070 -1.195 -2.718) 3.620 1.243 ( -0.753 -0.435 0.371) 0.945 1.379 ( 2.370 1.368 6.151) 6.732 1.468 ( -0.136 -0.078 5.875) 5.878 1.612 ( -3.126 -1.805 6.040) 7.036 1.715 ( 0.862 0.498 1.776) 2.036 2.048 ( -1.331 -0.768 -2.306) 2.771 2.116 ( 2.371 1.369 -1.764) 3.257 2.176 ( -0.819 -0.473 1.634) 1.888 2.412 ( 6.187 3.572 -2.127) 7.455 2.550 ( 3.602 2.080 -1.721) 4.501 2.612 ( -3.280 -1.894 -3.429) 5.110 2.810 ( 4.098 2.366 1.953) 5.119 2.825 ( -2.003 -1.157 -4.370) 4.944 2.908 ( -3.189 -1.841 -2.026) 4.203 3.298 ( 0.879 0.508 2.503) 2.701 3.308 ( -1.275 -0.736 1.473) 2.082 3.505 ( 0.669 0.386 -0.260) 0.815 3.550 ( -1.171 -0.676 -0.568) 1.467 3.568 ( -0.208 -0.120 0.388) 0.456 4.104 ( 1.396 0.806 1.309) 2.077 5.203 ( -0.875 -0.505 -1.956) 2.202 5.469 ( -16.541 -9.550 -19.480) 27.281 6.880 ( 29.215 16.867 15.043) 36.937 7.412 ( -1.098 -0.634 -2.371) 2.688 7.477 ( -1.651 -0.953 -2.507) 3.149 7.596 ( 2.109 1.217 3.228) 4.044 7.961 ( -6.980 -4.030 -5.833) 9.949 8.734 ( -2.074 -1.197 4.666) 5.244 8.825 ( 4.417 2.550 -1.051) 5.208 ======================= Grid point 83 (19/40) ======================= q-point: ( 0.12 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 4.988 3.944 8.289) 10.447 0.440 ( 7.041 7.032 0.716) 9.977 0.621 ( -6.111 9.021 -4.514) 11.794 0.706 ( 3.072 2.418 -1.870) 4.333 0.732 ( 4.590 1.906 -1.393) 5.162 0.830 ( 1.903 4.481 1.116) 4.995 0.929 ( 3.009 5.331 6.738) 9.104 0.946 ( -0.188 1.416 2.615) 2.980 0.972 ( 0.005 0.389 0.454) 0.598 1.002 ( 5.372 5.865 -4.698) 9.238 1.066 ( 7.418 5.480 -6.792) 11.453 1.166 ( 1.477 1.307 0.731) 2.103 1.211 ( 2.096 0.790 -1.884) 2.927 1.269 ( 1.870 3.364 -1.998) 4.337 1.387 ( 3.126 -0.860 3.774) 4.976 1.468 ( 0.755 -1.341 4.362) 4.626 1.645 ( -0.704 2.846 5.257) 6.019 1.694 ( -2.723 3.474 4.212) 6.101 2.043 ( -1.391 -0.847 -2.314) 2.829 2.113 ( 1.590 -1.219 -3.072) 3.668 2.159 ( -1.965 0.063 1.022) 2.216 2.364 ( 1.256 -5.383 -0.522) 5.552 2.442 ( -5.613 -5.007 0.094) 7.523 2.645 ( -1.930 3.414 -1.703) 4.276 2.742 ( -0.481 -6.079 1.726) 6.337 2.904 ( 4.662 2.696 -3.206) 6.267 2.951 ( 1.406 4.006 -2.900) 5.142 3.245 ( -3.264 -1.373 2.312) 4.229 3.349 ( 1.083 1.274 0.626) 1.786 3.507 ( 0.745 -0.919 -1.246) 1.718 3.547 ( 0.077 -0.807 -2.098) 2.249 3.598 ( 1.254 3.836 2.734) 4.874 4.076 ( -1.174 -1.960 1.376) 2.667 5.166 ( -3.589 1.869 -0.821) 4.129 5.648 ( 1.535 6.616 -15.500) 16.923 6.536 ( -5.870 -21.759 8.497) 24.086 7.396 ( -2.305 1.787 -0.831) 3.033 7.542 ( 4.518 0.432 1.912) 4.925 7.639 ( 5.379 -3.113 -0.914) 6.282 8.033 ( 2.152 5.287 -8.227) 10.013 8.666 ( -8.695 0.511 8.098) 11.893 8.738 ( -2.638 -6.863 -1.464) 7.497 ======================= Grid point 84 (20/40) ======================= q-point: ( 0.25 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 3.998 3.665 5.987) 8.078 0.590 ( 3.562 4.268 -2.415) 6.061 0.629 ( -3.249 8.555 -1.021) 9.208 0.750 ( 1.023 1.971 0.004) 2.221 0.813 ( 1.997 1.186 -1.948) 3.032 0.884 ( 1.152 1.547 3.674) 4.150 0.934 ( -0.278 0.367 0.992) 1.094 0.971 ( 0.091 0.253 0.260) 0.374 1.070 ( 5.411 2.602 1.541) 6.198 1.126 ( 4.303 1.747 -2.601) 5.323 1.187 ( 1.993 0.338 -0.282) 2.041 1.212 ( 3.788 0.521 1.948) 4.291 1.268 ( 3.976 1.449 -3.332) 5.386 1.389 ( 3.658 3.699 1.049) 5.307 1.470 ( 5.253 4.609 -2.075) 7.290 1.488 ( 3.903 2.195 2.030) 4.916 1.644 ( -1.518 1.248 4.156) 4.597 1.692 ( -1.798 4.259 2.333) 5.179 2.006 ( -0.883 -2.436 -1.268) 2.885 2.077 ( -3.508 -0.863 -1.736) 4.008 2.160 ( 1.076 -3.568 -1.119) 3.891 2.275 ( -5.179 -4.939 3.146) 7.817 2.347 ( -1.618 -0.884 0.591) 1.937 2.617 ( -2.661 0.212 1.762) 3.198 2.710 ( 0.966 -1.475 0.447) 1.819 2.961 ( 1.951 -0.902 -0.668) 2.250 3.068 ( 5.615 5.298 -3.949) 8.671 3.176 ( -2.931 -1.468 2.549) 4.152 3.348 ( -2.890 1.370 -1.542) 3.551 3.505 ( 0.750 -1.720 -2.641) 3.239 3.547 ( 0.526 -0.743 -1.701) 1.930 3.684 ( 3.661 5.086 3.323) 7.093 4.028 ( -2.119 -2.381 2.097) 3.816 5.142 ( -1.668 2.277 1.445) 3.171 5.661 ( -2.900 2.522 -10.197) 10.898 6.276 ( -5.381 -14.227 0.921) 15.238 7.384 ( -0.682 1.002 0.954) 1.542 7.611 ( 3.954 -0.563 3.849) 5.547 7.674 ( 2.514 -3.562 -1.696) 4.678 8.139 ( 3.613 5.622 -10.096) 12.107 8.494 ( -10.903 -0.845 5.790) 12.374 8.640 ( -1.108 -6.130 0.165) 6.232 ======================= Grid point 85 (21/40) ======================= q-point: ( 0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 2.003 1.569 5.275) 5.856 0.650 ( 0.085 3.416 -1.172) 3.612 0.658 ( -2.211 6.470 0.203) 6.840 0.776 ( 1.355 -0.428 -0.884) 1.673 0.852 ( 0.305 1.783 0.618) 1.911 0.896 ( -0.096 0.906 0.554) 1.067 0.926 ( -1.556 0.669 2.274) 2.835 0.984 ( 0.395 1.737 1.113) 2.101 1.116 ( -0.220 -0.857 -0.801) 1.193 1.136 ( -1.726 1.373 -2.107) 3.050 1.227 ( 2.044 -0.445 -0.677) 2.199 1.273 ( 1.904 -0.314 1.076) 2.210 1.395 ( -0.079 -2.650 2.672) 3.764 1.400 ( 8.141 -1.860 3.404) 9.018 1.498 ( -2.072 1.702 -1.773) 3.214 1.580 ( -0.743 -3.761 -1.761) 4.219 1.707 ( 5.445 7.308 -2.987) 9.590 1.781 ( 5.884 8.208 1.749) 10.249 1.954 ( -4.288 -3.187 0.620) 5.378 1.997 ( -3.082 -4.309 -0.211) 5.302 2.054 ( -3.908 -2.462 0.000) 4.619 2.236 ( 0.347 -0.368 2.216) 2.273 2.323 ( -1.478 1.720 2.487) 3.366 2.578 ( 0.030 -3.660 1.160) 3.840 2.730 ( 0.269 2.628 2.714) 3.787 2.966 ( 1.400 -3.921 -0.754) 4.231 3.127 ( -0.303 -0.692 2.606) 2.713 3.199 ( 0.706 5.364 -2.201) 5.841 3.302 ( -1.984 1.757 -3.158) 4.122 3.499 ( 0.707 -2.082 -3.182) 3.868 3.541 ( -0.275 -1.188 -2.448) 2.735 3.796 ( 3.643 4.097 3.227) 6.361 3.963 ( -2.655 -2.287 3.155) 4.715 5.152 ( -0.118 2.496 3.508) 4.307 5.662 ( 0.029 4.342 -10.124) 11.016 6.082 ( -3.941 -9.503 -1.214) 10.359 7.391 ( 0.556 0.371 2.055) 2.161 7.642 ( 3.091 -7.335 -1.254) 8.058 7.683 ( 0.249 2.637 2.251) 3.476 8.240 ( 0.467 6.569 -10.855) 12.696 8.320 ( -6.579 -1.510 4.177) 7.938 8.594 ( 1.827 -4.553 1.861) 5.247 ======================= Grid point 86 (22/40) ======================= q-point: (-0.50 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( -2.988 -1.289 5.806) 6.656 0.648 ( -1.693 -0.183 -0.896) 1.924 0.696 ( -2.655 7.673 -0.167) 8.121 0.795 ( 0.408 -0.611 -1.364) 1.549 0.831 ( -1.260 -1.211 1.666) 2.414 0.886 ( -1.465 0.570 1.506) 2.177 0.934 ( 0.106 2.665 -1.442) 3.032 1.015 ( 0.334 3.205 2.172) 3.886 1.087 ( -1.412 -0.801 0.860) 1.838 1.115 ( -3.543 -0.294 -1.641) 3.916 1.220 ( -0.482 -1.897 -5.550) 5.885 1.272 ( -1.663 -4.564 4.818) 6.842 1.330 ( -4.046 -4.114 4.006) 7.025 1.377 ( 0.606 -1.207 0.337) 1.392 1.482 ( -5.016 2.300 -3.870) 6.740 1.615 ( 2.646 -3.410 0.672) 4.368 1.707 ( -8.306 0.737 -1.850) 8.541 1.845 ( 0.282 -1.501 1.217) 1.953 1.948 ( 0.657 -0.559 1.439) 1.678 2.007 ( 8.239 4.159 1.225) 9.311 2.038 ( 2.186 0.998 -2.719) 3.629 2.234 ( 0.105 -0.559 2.846) 2.902 2.330 ( -0.322 2.452 2.613) 3.598 2.560 ( 1.877 -2.058 0.941) 2.940 2.748 ( -0.902 1.105 2.718) 3.069 2.947 ( 0.760 -2.903 -0.644) 3.069 3.117 ( -2.823 0.299 -0.440) 2.873 3.181 ( -1.577 1.332 -0.001) 2.065 3.362 ( 2.364 3.417 -1.419) 4.391 3.492 ( 0.859 -1.759 -4.317) 4.741 3.516 ( -1.002 -1.111 -2.483) 2.899 3.809 ( -4.570 -1.138 3.313) 5.758 3.957 ( 3.192 1.254 3.063) 4.598 5.176 ( 0.546 1.341 3.998) 4.252 5.733 ( 2.005 3.390 -12.578) 13.180 5.998 ( 2.844 -2.560 1.187) 4.006 7.406 ( 1.174 -0.234 2.846) 3.087 7.604 ( 0.366 -5.852 -1.714) 6.109 7.686 ( -2.512 0.901 1.658) 3.142 8.176 ( -6.626 2.351 -5.445) 8.893 8.390 ( 6.565 5.369 -2.962) 8.983 8.608 ( 4.511 -4.128 3.638) 7.116 ======================= Grid point 87 (23/40) ======================= q-point: (-0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( -5.849 -1.035 7.432) 9.514 0.574 ( -7.092 -0.148 -1.410) 7.232 0.706 ( -2.983 4.402 -1.555) 5.540 0.759 ( -2.823 1.463 0.066) 3.180 0.816 ( -1.956 -5.094 -1.718) 5.721 0.871 ( -1.066 0.314 1.543) 1.901 0.956 ( 0.079 0.789 -1.468) 1.669 0.979 ( -3.808 -5.259 -0.387) 6.504 1.042 ( -2.602 2.244 2.047) 3.999 1.054 ( -2.723 0.281 0.034) 2.738 1.192 ( -3.664 -0.287 0.319) 3.689 1.196 ( -1.945 -0.885 -2.914) 3.613 1.244 ( -3.872 -0.921 3.673) 5.416 1.375 ( -3.767 0.015 0.905) 3.875 1.427 ( -7.531 1.863 -2.644) 8.197 1.446 ( -4.837 1.231 -1.217) 5.138 1.694 ( 0.201 -2.619 4.531) 5.237 1.778 ( -2.961 -4.527 3.725) 6.568 1.994 ( 3.339 1.070 -1.762) 3.924 2.096 ( 0.908 2.167 -3.229) 3.994 2.138 ( 4.938 -2.028 0.241) 5.344 2.262 ( 3.415 2.887 2.589) 5.167 2.360 ( 2.975 -0.059 1.309) 3.251 2.621 ( 4.957 2.607 1.518) 5.803 2.714 ( -2.135 -2.508 0.225) 3.302 2.935 ( -1.192 0.570 -0.818) 1.554 3.037 ( -5.853 0.586 -3.577) 6.885 3.208 ( 3.293 -1.181 2.735) 4.441 3.381 ( -1.658 0.007 -0.946) 1.909 3.496 ( 0.508 -0.569 -2.941) 3.038 3.517 ( 1.223 1.536 -2.460) 3.147 3.697 ( -5.998 -1.776 3.414) 7.127 4.027 ( 3.279 0.808 2.057) 3.954 5.187 ( 0.547 -1.333 2.321) 2.732 5.735 ( -1.334 -2.946 -13.484) 13.866 6.170 ( 13.833 6.955 3.980) 15.986 7.421 ( 1.235 -1.972 2.057) 3.105 7.550 ( -2.553 0.145 2.157) 3.345 7.643 ( -2.582 0.479 -2.147) 3.392 8.107 ( -4.924 2.202 -7.088) 8.907 8.572 ( 8.516 4.795 -2.013) 9.978 8.650 ( 5.714 -5.680 5.612) 9.818 ======================= Grid point 92 (24/40) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 2.206 3.050 6.561) 7.564 0.648 ( 1.313 1.849 -1.457) 2.695 0.744 ( -0.340 1.508 -1.074) 1.882 0.788 ( -1.975 -0.067 -0.164) 1.983 0.851 ( 3.184 2.907 -0.360) 4.326 0.924 ( 2.321 1.016 3.050) 3.965 0.959 ( -1.022 1.695 -0.467) 2.034 1.008 ( -1.608 7.692 1.036) 7.926 1.093 ( 1.994 0.371 -0.552) 2.102 1.127 ( 7.683 -1.650 1.792) 8.060 1.191 ( -2.148 -0.037 -4.006) 4.545 1.227 ( 1.103 0.602 3.268) 3.502 1.294 ( 2.410 2.192 1.923) 3.783 1.375 ( -0.267 -1.875 2.131) 2.851 1.528 ( 2.420 2.434 -2.456) 4.220 1.568 ( -2.301 -2.787 0.277) 3.625 1.714 ( 4.837 9.458 -1.835) 10.780 1.786 ( -0.150 4.839 1.213) 4.991 1.955 ( -0.931 -3.104 0.925) 3.370 2.028 ( -3.873 -4.448 0.083) 5.898 2.068 ( -1.179 -3.732 -3.240) 5.081 2.226 ( -0.520 -1.162 5.582) 5.725 2.361 ( 0.479 1.759 0.820) 1.999 2.543 ( -1.941 -5.138 1.400) 5.668 2.752 ( 1.137 3.484 1.959) 4.156 2.922 ( -0.844 -2.854 1.354) 3.269 3.125 ( 0.069 -0.398 1.611) 1.661 3.198 ( 3.845 4.939 -2.443) 6.719 3.384 ( -2.810 1.768 -2.849) 4.374 3.467 ( -0.276 -2.665 -4.048) 4.854 3.518 ( 0.718 -1.393 -2.420) 2.883 3.790 ( 2.642 5.562 3.648) 7.158 3.974 ( -1.658 -3.258 2.837) 4.628 5.180 ( -0.361 1.375 3.393) 3.679 5.728 ( -1.723 4.173 -10.258) 11.208 6.019 ( -1.832 -11.389 -2.574) 11.819 7.401 ( -0.382 0.859 2.353) 2.534 7.546 ( -0.387 -3.697 0.458) 3.746 7.697 ( 1.702 3.113 2.082) 4.114 8.225 ( 5.055 3.917 -4.934) 8.077 8.471 ( -7.623 -3.100 1.916) 8.449 8.511 ( -0.745 -5.289 -2.130) 5.750 ======================= Grid point 93 (25/40) ======================= q-point: ( 0.38 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( -0.383 0.503 6.067) 6.100 0.667 ( -0.373 0.450 -0.402) 0.710 0.755 ( 1.317 0.733 -0.958) 1.786 0.761 ( -0.486 -1.031 -0.538) 1.260 0.898 ( -1.836 2.381 1.316) 3.282 0.929 ( -0.912 0.698 1.983) 2.292 0.958 ( -0.984 2.302 -0.345) 2.527 1.066 ( -1.186 8.371 2.160) 8.727 1.117 ( -1.577 1.241 -0.733) 2.136 1.160 ( -0.658 0.510 -1.566) 1.773 1.185 ( -0.392 -3.834 -1.301) 4.067 1.243 ( 1.782 -3.662 2.229) 4.643 1.348 ( -1.769 -1.922 4.592) 5.283 1.358 ( 0.865 -1.133 0.847) 1.658 1.443 ( 5.576 -4.265 1.489) 7.177 1.589 ( -2.624 2.669 -3.108) 4.865 1.810 ( 2.004 3.843 -1.680) 4.649 1.885 ( -4.412 -3.983 -0.400) 5.958 1.912 ( -1.502 1.068 -0.217) 1.856 1.956 ( 3.900 4.475 -0.876) 6.000 2.017 ( -0.219 -3.109 -1.461) 3.443 2.218 ( 0.379 -0.777 6.101) 6.162 2.383 ( -1.848 3.823 1.527) 4.512 2.488 ( 2.218 -4.753 1.350) 5.416 2.793 ( -1.536 3.366 2.739) 4.604 2.884 ( 1.909 -3.953 1.648) 4.689 3.115 ( 0.342 -0.434 3.034) 3.084 3.289 ( -4.136 3.201 -3.033) 6.046 3.358 ( 1.305 3.956 -3.498) 5.440 3.444 ( 1.441 -4.259 -4.260) 6.194 3.512 ( 0.087 -0.930 -3.295) 3.425 3.864 ( -1.031 2.458 3.502) 4.401 3.923 ( 0.654 -1.642 3.437) 3.865 5.190 ( -0.307 1.069 3.978) 4.130 5.767 ( -0.916 5.712 -9.486) 11.111 5.911 ( 1.724 -7.354 -4.969) 9.041 7.412 ( -0.971 2.211 2.380) 3.390 7.508 ( 2.762 -5.672 0.443) 6.324 7.733 ( -0.903 1.714 2.696) 3.320 8.314 ( -6.113 0.917 1.987) 6.492 8.353 ( 3.116 4.833 -4.369) 7.222 8.486 ( 3.298 -6.097 -3.014) 7.559 ======================= Grid point 146 (26/40) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( 0.000 -0.000 -5.269) 5.269 0.236 ( 0.000 0.000 -5.269) 5.269 0.385 ( 0.000 -0.000 -6.859) 6.859 0.592 ( 0.000 -0.000 4.734) 4.734 0.592 ( 0.000 0.000 4.734) 4.734 0.652 ( 0.000 -0.000 0.912) 0.912 0.754 ( 0.000 0.000 -6.564) 6.564 0.754 ( 0.000 -0.000 -6.564) 6.564 0.984 ( 0.000 -0.000 0.348) 0.348 0.984 ( 0.000 0.000 0.348) 0.348 1.119 ( 0.000 -0.000 14.100) 14.100 1.154 ( 0.000 -0.000 0.950) 0.950 1.154 ( -0.000 0.000 0.950) 0.950 1.273 ( 0.000 -0.000 5.142) 5.142 1.560 ( 0.000 0.000 -12.718) 12.718 1.562 ( 0.000 -0.000 3.500) 3.500 1.562 ( 0.000 0.000 3.500) 3.500 1.701 ( 0.000 0.000 4.356) 4.356 1.974 ( 0.000 -0.000 -2.445) 2.445 2.160 ( 0.000 -0.000 -0.293) 0.293 2.160 ( -0.000 0.000 -0.293) 0.293 2.462 ( 0.000 0.000 -1.916) 1.916 2.512 ( 0.000 -0.000 -1.143) 1.143 2.512 ( 0.000 0.000 -1.143) 1.143 2.749 ( 0.000 -0.000 -2.508) 2.508 2.749 ( 0.000 0.000 -2.508) 2.508 2.922 ( 0.000 0.000 1.188) 1.188 3.340 ( 0.000 0.000 1.109) 1.109 3.340 ( 0.000 0.000 1.109) 1.109 3.527 ( -0.000 0.000 0.179) 0.179 3.527 ( 0.000 0.000 0.179) 0.179 3.552 ( 0.000 -0.000 -0.586) 0.586 4.152 ( 0.000 0.000 0.753) 0.753 5.103 ( 0.000 -0.000 -2.143) 2.143 5.103 ( 0.000 0.000 -2.143) 2.143 7.376 ( 0.000 -0.000 -1.200) 1.200 7.376 ( 0.000 0.000 -1.200) 1.200 7.475 ( 0.000 0.000 -0.128) 0.128 7.739 ( 0.000 -0.000 1.984) 1.984 7.739 ( 0.000 0.000 1.984) 1.984 8.719 ( 0.000 -0.000 0.989) 0.989 8.851 ( -0.000 0.000 -0.909) 0.909 ======================= Grid point 147 (27/40) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( 4.084 2.358 -1.073) 4.836 0.466 ( 10.528 6.078 3.489) 12.647 0.533 ( 10.350 5.975 -3.162) 12.362 0.575 ( 2.303 1.330 -0.457) 2.699 0.639 ( 3.716 2.145 4.137) 5.961 0.701 ( 4.876 2.815 -1.382) 5.797 0.759 ( 1.776 1.025 -7.088) 7.378 0.826 ( 4.378 2.528 -5.382) 7.383 0.971 ( -0.867 -0.500 0.650) 1.193 0.982 ( -0.290 -0.167 0.006) 0.334 1.123 ( 0.337 0.194 9.104) 9.112 1.167 ( 1.749 1.010 0.813) 2.177 1.169 ( 1.004 0.580 0.454) 1.245 1.284 ( 0.938 0.542 6.786) 6.872 1.521 ( -0.553 -0.319 -2.801) 2.873 1.573 ( 0.040 0.023 1.651) 1.651 1.606 ( 2.107 1.216 -1.841) 3.051 1.706 ( 0.109 0.063 3.401) 3.403 1.993 ( 1.554 0.897 -1.752) 2.508 2.125 ( -3.653 -2.109 -2.107) 4.715 2.151 ( 0.171 0.099 1.242) 1.257 2.437 ( -1.759 -1.016 -1.426) 2.482 2.453 ( -3.185 -1.839 0.370) 3.696 2.563 ( 2.694 1.555 -2.309) 3.874 2.767 ( 2.998 1.731 -0.857) 3.566 2.805 ( 3.136 1.811 -3.709) 5.184 2.879 ( -3.417 -1.973 0.973) 4.064 3.313 ( -1.976 -1.141 1.802) 2.907 3.365 ( 1.394 0.805 0.524) 1.693 3.499 ( -1.779 -1.027 -0.746) 2.186 3.533 ( -0.038 -0.022 -0.641) 0.643 3.583 ( 2.591 1.496 0.996) 3.153 4.129 ( -1.622 -0.936 0.749) 2.017 5.102 ( 0.825 0.476 0.004) 0.952 5.275 ( 11.186 6.458 -5.492) 14.036 7.064 ( -25.303 -14.608 2.933) 29.364 7.370 ( 0.375 0.217 0.570) 0.716 7.434 ( 4.438 2.562 -3.009) 5.942 7.751 ( -0.277 -0.160 -0.821) 0.881 7.847 ( 3.596 2.076 1.070) 4.288 8.756 ( 0.818 0.472 1.909) 2.130 8.800 ( -4.130 -2.384 -0.870) 4.847 ======================= Grid point 148 (28/40) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 5.794 3.345 2.609) 7.181 0.546 ( 2.091 1.207 3.793) 4.496 0.686 ( 3.182 1.837 7.596) 8.438 0.705 ( 4.826 2.786 -0.068) 5.573 0.721 ( 3.327 1.921 -3.755) 5.372 0.889 ( 8.420 4.861 -0.140) 9.723 0.904 ( 1.845 1.065 -5.718) 6.102 0.905 ( 9.788 5.651 -7.333) 13.473 0.963 ( 1.511 0.873 -2.337) 2.917 0.976 ( 0.243 0.140 -0.053) 0.286 1.131 ( 0.406 0.235 1.821) 1.881 1.203 ( 2.543 1.468 0.109) 2.938 1.248 ( 5.638 3.255 -1.579) 6.699 1.309 ( 1.580 0.912 7.459) 7.679 1.522 ( 0.481 0.277 -1.066) 1.202 1.558 ( -1.556 -0.898 -1.931) 2.638 1.670 ( 3.870 2.235 3.398) 5.614 1.700 ( -0.893 -0.515 4.293) 4.415 2.025 ( 0.800 0.462 -0.003) 0.924 2.045 ( -2.759 -1.593 -2.562) 4.088 2.165 ( 1.108 0.639 0.846) 1.533 2.358 ( -5.936 -3.427 -2.329) 7.239 2.396 ( -1.613 -0.931 1.186) 2.208 2.632 ( 2.808 1.621 1.919) 3.767 2.761 ( -3.473 -2.005 -0.785) 4.087 2.874 ( 3.009 1.737 -3.513) 4.941 2.902 ( 6.078 3.509 -1.727) 7.228 3.259 ( -2.680 -1.548 2.308) 3.861 3.372 ( -1.741 -1.005 1.853) 2.734 3.465 ( -0.637 -0.368 -2.938) 3.029 3.525 ( -0.628 -0.363 -1.267) 1.460 3.666 ( 4.870 2.812 2.011) 5.972 4.091 ( -1.812 -1.046 0.735) 2.217 5.137 ( 2.199 1.269 2.354) 3.462 5.460 ( 4.285 2.474 -4.802) 6.895 6.541 ( -20.471 -11.819 -0.059) 23.638 7.391 ( 1.417 0.818 2.029) 2.606 7.563 ( 6.557 3.786 -3.240) 8.235 7.727 ( -1.882 -1.087 -3.243) 3.904 7.892 ( 1.557 0.899 -0.507) 1.868 8.642 ( -8.166 -4.715 0.407) 9.438 8.750 ( -2.544 -1.469 3.085) 4.259 ======================= Grid point 149 (29/40) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 4.430 2.558 2.341) 5.625 0.595 ( 1.987 1.147 0.157) 2.300 0.714 ( 0.335 0.194 3.484) 3.505 0.792 ( 2.970 1.715 2.838) 4.451 0.806 ( 3.581 2.067 1.105) 4.280 0.893 ( -0.963 -0.556 -1.566) 1.921 0.968 ( 0.340 0.196 -1.386) 1.440 0.989 ( 2.662 1.537 -3.929) 4.988 1.017 ( 0.296 0.171 0.074) 0.349 1.068 ( 2.802 1.618 -1.794) 3.700 1.145 ( 0.348 0.201 -4.394) 4.413 1.299 ( 0.259 0.149 2.937) 2.952 1.324 ( 7.749 4.474 -2.151) 9.203 1.473 ( 10.737 6.199 -0.868) 12.428 1.515 ( -1.347 -0.777 -4.930) 5.169 1.536 ( 0.756 0.436 1.642) 1.859 1.648 ( -4.243 -2.450 5.646) 7.476 1.770 ( 4.925 2.843 4.555) 7.286 2.007 ( -1.223 -0.706 -0.586) 1.529 2.023 ( -0.485 -0.280 1.055) 1.194 2.172 ( -10.220 -5.900 -1.284) 11.870 2.197 ( 1.481 0.855 -0.736) 1.862 2.383 ( 0.125 0.072 2.172) 2.177 2.633 ( -1.877 -1.084 0.283) 2.186 2.756 ( 2.313 1.335 1.927) 3.293 2.931 ( 1.879 1.085 -2.785) 3.530 3.049 ( 6.481 3.742 -3.058) 8.084 3.206 ( -1.825 -1.053 2.422) 3.210 3.293 ( -4.485 -2.589 1.923) 5.524 3.464 ( -0.060 -0.035 -3.347) 3.348 3.507 ( -0.892 -0.515 -1.461) 1.788 3.788 ( 5.739 3.313 2.328) 7.024 4.046 ( -2.402 -1.387 0.924) 2.923 5.190 ( 2.417 1.395 3.532) 4.501 5.483 ( -0.747 -0.431 -2.824) 2.952 6.189 ( -11.361 -6.559 -3.279) 13.522 7.429 ( 1.920 1.109 3.026) 3.751 7.673 ( -2.797 -1.615 -4.577) 5.602 7.680 ( 3.491 2.015 0.052) 4.031 7.942 ( 2.734 1.579 -4.019) 5.111 8.462 ( -7.137 -4.121 1.445) 8.367 8.688 ( -2.339 -1.351 2.136) 3.444 ======================= Grid point 150 (30/40) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 1.417 0.818 0.024) 1.636 0.623 ( 0.398 0.230 -0.904) 1.014 0.708 ( -0.960 -0.554 3.782) 3.942 0.823 ( 0.033 0.019 2.564) 2.564 0.861 ( 1.334 0.770 1.072) 1.877 0.881 ( -0.253 -0.146 -1.045) 1.085 0.969 ( -3.725 -2.150 4.128) 5.961 0.974 ( -0.106 -0.061 -2.305) 2.308 1.060 ( 3.356 1.938 -4.438) 5.892 1.094 ( 0.301 0.174 1.430) 1.472 1.127 ( -1.737 -1.003 -4.844) 5.243 1.315 ( 1.373 0.792 0.166) 1.594 1.388 ( -1.587 -0.916 -2.712) 3.273 1.497 ( -7.335 -4.235 3.079) 9.012 1.527 ( -1.299 -0.750 5.258) 5.468 1.614 ( 7.376 4.259 -2.717) 8.940 1.628 ( -1.082 -0.625 -2.401) 2.706 1.905 ( 5.532 3.194 4.099) 7.590 1.934 ( -2.277 -1.315 0.528) 2.682 2.017 ( -1.843 -1.064 -1.281) 2.484 2.018 ( 0.024 0.014 1.106) 1.107 2.216 ( 0.120 0.069 -1.173) 1.182 2.389 ( 0.283 0.163 2.342) 2.365 2.603 ( -0.560 -0.323 0.199) 0.676 2.794 ( 0.501 0.289 2.233) 2.307 2.945 ( -0.753 -0.435 -1.471) 1.709 3.118 ( -2.587 -1.494 0.243) 2.997 3.194 ( 0.877 0.506 1.336) 1.676 3.253 ( 3.340 1.928 -2.190) 4.435 3.451 ( -1.081 -0.624 -2.394) 2.701 3.490 ( -0.573 -0.331 -0.916) 1.130 3.879 ( 0.570 0.329 1.999) 2.105 3.999 ( -0.362 -0.209 1.279) 1.346 5.232 ( 1.112 0.642 2.609) 2.908 5.482 ( 1.180 0.681 -4.473) 4.676 6.043 ( -1.632 -0.942 -1.707) 2.543 7.471 ( 1.782 1.029 3.350) 3.932 7.612 ( -2.466 -1.424 -4.195) 5.070 7.715 ( -0.538 -0.311 1.682) 1.793 7.980 ( 0.221 0.127 -5.234) 5.240 8.369 ( -0.413 -0.239 2.490) 2.536 8.673 ( 1.242 0.717 -0.195) 1.447 ======================= Grid point 152 (31/40) ======================= q-point: (-0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( -2.336 -1.349 -2.241) 3.507 0.606 ( -1.978 -1.142 -0.139) 2.289 0.671 ( -2.192 -1.266 5.085) 5.680 0.795 ( -2.951 -1.704 3.760) 5.074 0.857 ( -1.652 -0.954 -1.395) 2.363 0.876 ( 0.161 0.093 -0.784) 0.806 0.917 ( -0.126 -0.073 1.628) 1.635 0.951 ( -2.438 -1.408 -2.964) 4.088 1.062 ( -4.019 -2.320 -0.041) 4.641 1.070 ( -3.802 -2.195 -2.980) 5.306 1.116 ( 1.422 0.821 -1.176) 2.020 1.287 ( -7.075 -4.085 1.205) 8.259 1.352 ( 1.004 0.580 -2.649) 2.892 1.402 ( 0.669 0.386 3.957) 4.032 1.435 ( -7.914 -4.569 2.029) 9.360 1.499 ( -5.093 -2.940 5.296) 7.914 1.750 ( 3.522 2.033 -2.386) 4.715 1.847 ( -2.824 -1.630 -1.880) 3.764 1.987 ( -0.369 -0.213 1.417) 1.479 2.025 ( 0.621 0.358 0.071) 0.720 2.144 ( 9.513 5.492 0.806) 11.014 2.207 ( -0.655 -0.378 -1.262) 1.471 2.396 ( 0.578 0.334 1.237) 1.406 2.620 ( 2.417 1.396 1.259) 3.062 2.766 ( -2.943 -1.699 0.838) 3.500 2.903 ( -2.724 -1.573 -0.528) 3.190 3.023 ( -4.647 -2.683 -0.487) 5.388 3.235 ( 2.482 1.433 0.032) 2.867 3.352 ( 3.908 2.256 -2.233) 5.035 3.426 ( -0.695 -0.401 -1.102) 1.364 3.485 ( 0.167 0.096 0.199) 0.277 3.801 ( -5.550 -3.204 1.298) 6.539 4.042 ( 2.591 1.496 1.194) 3.221 5.234 ( -0.987 -0.570 0.117) 1.146 5.513 ( 0.356 0.206 -6.042) 6.056 6.138 ( 10.674 6.163 1.813) 12.458 7.490 ( -0.632 -0.365 -0.612) 0.952 7.586 ( 0.671 0.388 1.120) 1.362 7.644 ( -5.738 -3.313 2.624) 7.126 7.961 ( -1.253 -0.723 -4.552) 4.776 8.455 ( 7.411 4.279 0.737) 8.589 8.732 ( 3.542 2.045 -0.940) 4.197 ======================= Grid point 153 (32/40) ======================= q-point: (-0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( -5.593 -3.229 -2.207) 6.825 0.555 ( -1.939 -1.120 4.399) 4.936 0.626 ( -1.867 -1.078 3.989) 4.534 0.720 ( -3.972 -2.293 -0.863) 4.667 0.799 ( -5.447 -3.145 1.047) 6.376 0.803 ( -10.424 -6.018 0.664) 12.055 0.861 ( -3.242 -1.872 -7.882) 8.726 0.893 ( -4.171 -2.408 -1.282) 4.984 0.973 ( -1.335 -0.771 0.152) 1.549 0.976 ( -1.638 -0.946 -1.440) 2.377 1.129 ( 0.011 0.006 1.346) 1.346 1.187 ( -2.241 -1.294 1.325) 2.907 1.244 ( -5.163 -2.981 -0.921) 6.033 1.361 ( -3.882 -2.241 7.245) 8.519 1.449 ( 1.573 0.908 -0.727) 1.956 1.451 ( 3.080 1.778 6.139) 7.095 1.765 ( -1.443 -0.833 0.328) 1.698 1.770 ( -4.340 -2.506 -3.313) 6.008 2.007 ( 2.579 1.489 0.433) 3.009 2.025 ( -1.023 -0.591 -1.232) 1.707 2.199 ( -0.172 -0.099 -1.267) 1.282 2.306 ( 5.268 3.041 1.930) 6.382 2.428 ( 2.486 1.435 -1.274) 3.140 2.651 ( -3.789 -2.188 -0.433) 4.396 2.737 ( 4.311 2.489 1.136) 5.106 2.833 ( -3.440 -1.986 -0.307) 3.985 2.924 ( -4.208 -2.430 -2.806) 5.611 3.291 ( 2.350 1.357 -0.233) 2.723 3.373 ( -1.068 -0.617 1.782) 2.168 3.460 ( 2.815 1.625 -2.749) 4.257 3.496 ( 0.708 0.409 1.000) 1.291 3.680 ( -4.971 -2.870 0.918) 5.813 4.091 ( 1.891 1.092 0.735) 2.304 5.194 ( -2.382 -1.375 -2.214) 3.531 5.453 ( -6.296 -3.635 -5.145) 8.906 6.507 ( 22.093 12.756 3.796) 25.792 7.453 ( -2.160 -1.247 -3.403) 4.219 7.497 ( -6.468 -3.734 2.283) 7.810 7.631 ( 2.791 1.612 4.867) 5.838 7.939 ( -1.027 -0.593 -3.794) 3.975 8.641 ( 8.316 4.801 -0.573) 9.620 8.799 ( 1.716 0.991 -0.673) 2.092 ======================= Grid point 154 (33/40) ======================= q-point: (-0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( -6.605 -3.813 -3.065) 8.219 0.463 ( -12.641 -7.299 1.151) 14.642 0.519 ( -10.089 -5.825 -3.867) 12.275 0.580 ( -1.184 -0.683 2.364) 2.730 0.610 ( -2.440 -1.409 4.657) 5.443 0.690 ( -2.989 -1.726 -1.561) 3.788 0.791 ( -2.631 -1.519 -7.905) 8.468 0.803 ( -3.782 -2.184 -3.044) 5.324 0.974 ( 0.570 0.329 0.711) 0.969 0.979 ( 0.527 0.304 -0.054) 0.611 1.124 ( -0.354 -0.205 8.372) 8.382 1.158 ( -0.665 -0.384 1.273) 1.487 1.174 ( -1.680 -0.970 0.939) 2.155 1.290 ( -1.874 -1.082 7.148) 7.469 1.503 ( 2.756 1.591 -5.099) 6.011 1.519 ( 2.751 1.588 5.591) 6.431 1.661 ( -5.172 -2.986 -3.419) 6.882 1.722 ( -1.840 -1.062 2.848) 3.554 1.992 ( -1.488 -0.859 -2.008) 2.643 2.093 ( 4.440 2.563 0.126) 5.128 2.185 ( -1.118 -0.646 -1.083) 1.685 2.402 ( 3.902 2.253 1.137) 4.647 2.494 ( 2.730 1.576 -2.828) 4.235 2.551 ( -3.946 -2.278 -1.438) 4.778 2.763 ( -2.489 -1.437 -0.532) 2.923 2.800 ( -1.842 -1.063 -2.785) 3.504 2.883 ( 2.349 1.356 0.252) 2.725 3.331 ( 1.226 0.708 0.295) 1.446 3.348 ( -0.932 -0.538 1.802) 2.099 3.511 ( 1.625 0.938 -1.647) 2.497 3.513 ( 0.761 0.439 0.908) 1.264 3.591 ( -3.050 -1.761 0.482) 3.555 4.129 ( 1.614 0.932 0.736) 2.003 5.140 ( -2.256 -1.302 -3.049) 4.010 5.246 ( -10.896 -6.291 -3.371) 13.025 7.062 ( 26.217 15.136 3.412) 30.465 7.393 ( -2.649 -1.529 0.562) 3.110 7.407 ( -1.864 -1.076 -2.775) 3.512 7.693 ( 2.604 1.503 4.259) 5.214 7.888 ( -4.619 -2.667 -2.250) 5.788 8.768 ( -0.923 -0.533 0.211) 1.086 8.805 ( 2.608 1.506 -0.871) 3.135 ======================= Grid point 156 (34/40) ======================= q-point: ( 0.12 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 0.588 10.377 0.742) 10.420 0.537 ( 1.069 2.378 5.823) 6.380 0.616 ( 4.663 8.307 -0.973) 9.575 0.660 ( 4.135 0.733 1.748) 4.549 0.707 ( 1.938 5.262 0.416) 5.623 0.814 ( 4.212 5.706 -2.172) 7.418 0.843 ( 6.250 8.153 -6.004) 11.898 0.883 ( 2.985 3.501 -5.113) 6.878 0.962 ( -0.345 0.031 0.065) 0.352 0.975 ( -0.011 -0.312 -0.179) 0.360 1.128 ( 0.069 0.170 3.169) 3.174 1.188 ( 1.735 1.634 0.598) 2.457 1.217 ( 2.658 4.678 -0.480) 5.402 1.318 ( -0.067 3.231 8.051) 8.676 1.484 ( 1.277 -2.736 -2.535) 3.942 1.520 ( 3.476 -3.279 5.820) 7.530 1.685 ( -2.938 3.730 -3.837) 6.105 1.743 ( -0.571 3.581 3.164) 4.812 2.016 ( 0.414 0.443 -0.412) 0.733 2.046 ( 0.064 -3.213 -2.095) 3.836 2.173 ( -1.734 0.320 0.280) 1.785 2.373 ( 1.173 -3.661 1.116) 4.003 2.418 ( -4.180 -2.937 -1.746) 5.399 2.626 ( 2.204 5.035 -0.158) 5.499 2.765 ( -1.843 -4.876 0.209) 5.217 2.844 ( 4.492 3.173 -0.921) 5.576 2.881 ( 0.128 3.823 -3.046) 4.890 3.292 ( -2.433 -1.392 1.510) 3.184 3.370 ( 0.825 0.017 0.923) 1.238 3.470 ( -1.581 -2.080 -1.639) 3.084 3.517 ( 0.695 -1.334 -0.562) 1.605 3.646 ( 2.085 4.799 1.306) 5.393 4.102 ( -1.029 -1.784 0.700) 2.175 5.152 ( -0.748 3.625 -0.253) 3.710 5.422 ( 5.135 7.369 -5.331) 10.445 6.650 ( -13.004 -24.759 2.412) 28.070 7.400 ( -0.737 2.509 0.825) 2.743 7.506 ( 5.450 5.152 -2.535) 7.917 7.686 ( 1.998 -4.149 2.747) 5.362 7.917 ( -0.520 2.930 -2.989) 4.218 8.708 ( -3.062 -6.741 -0.914) 7.460 8.763 ( -3.757 -1.217 1.720) 4.307 ======================= Grid point 157 (35/40) ======================= q-point: ( 0.25 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 0.238 8.256 1.722) 8.437 0.586 ( 1.087 3.972 1.927) 4.546 0.704 ( 1.228 1.951 3.615) 4.287 0.759 ( 2.681 3.442 0.134) 4.365 0.791 ( 2.961 4.020 2.122) 5.425 0.902 ( -0.470 -0.263 -1.821) 1.899 0.944 ( 5.366 1.673 -2.183) 6.030 0.977 ( 0.020 0.977 -0.373) 1.046 0.994 ( 2.374 1.375 -3.047) 4.100 1.029 ( 5.862 5.177 -4.498) 9.022 1.130 ( 0.541 -0.328 -1.234) 1.387 1.241 ( 3.534 1.881 -0.344) 4.018 1.327 ( -0.654 3.429 3.897) 5.231 1.399 ( 7.910 9.730 -0.489) 12.549 1.489 ( 1.938 -2.342 0.499) 3.080 1.545 ( 1.015 -1.411 2.664) 3.181 1.657 ( -1.742 -0.593 -0.722) 1.976 1.761 ( -0.814 2.830 3.929) 4.910 1.997 ( -0.065 -1.889 -0.468) 1.947 2.042 ( -0.562 -0.059 -1.477) 1.582 2.136 ( -1.084 -4.899 -0.372) 5.031 2.314 ( -5.835 0.234 0.175) 5.843 2.371 ( 1.272 -1.063 1.536) 2.260 2.653 ( -2.820 -2.400 0.952) 3.823 2.731 ( 2.815 1.976 1.123) 3.618 2.923 ( 0.996 2.315 -2.204) 3.348 2.981 ( 6.348 5.032 -2.878) 8.597 3.234 ( -2.630 -1.259 2.315) 3.722 3.347 ( -3.483 -1.038 1.484) 3.926 3.438 ( 0.624 -2.376 -3.066) 3.929 3.508 ( -0.020 -1.634 -1.658) 2.328 3.749 ( 4.016 5.522 2.080) 7.137 4.064 ( -1.545 -1.816 0.851) 2.532 5.188 ( 0.789 3.513 2.319) 4.283 5.505 ( -0.168 2.337 -3.720) 4.397 6.248 ( -10.035 -17.240 -1.972) 20.045 7.419 ( 0.507 1.652 1.965) 2.617 7.624 ( 2.524 -0.905 -2.372) 3.580 7.686 ( 2.038 1.620 2.071) 3.327 7.954 ( 1.087 4.653 -5.500) 7.286 8.559 ( -8.262 -3.910 -0.139) 9.142 8.670 ( -1.430 -6.818 2.767) 7.495 ======================= Grid point 158 (36/40) ======================= q-point: ( 0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 0.684 2.103 -0.315) 2.234 0.646 ( -0.911 7.465 1.300) 7.632 0.722 ( -0.714 0.886 2.943) 3.155 0.798 ( 0.799 -0.435 2.350) 2.520 0.866 ( 1.465 2.762 1.156) 3.333 0.895 ( -1.055 1.720 -0.046) 2.019 0.986 ( -0.881 0.972 -1.975) 2.371 1.005 ( -1.102 0.055 3.131) 3.319 1.019 ( 3.443 1.442 -4.392) 5.764 1.099 ( -0.305 0.482 -1.491) 1.597 1.146 ( 0.045 1.201 -3.241) 3.456 1.318 ( 0.159 1.909 1.700) 2.561 1.395 ( 5.542 3.071 -2.219) 6.714 1.491 ( 1.398 -2.716 1.420) 3.369 1.531 ( 1.040 -0.300 -0.630) 1.252 1.560 ( -3.862 -3.084 4.453) 6.653 1.635 ( 3.393 5.620 -2.321) 6.963 1.814 ( 5.917 1.739 1.732) 6.406 1.978 ( -2.767 -2.203 1.380) 3.797 2.011 ( -2.980 -7.172 -2.202) 8.072 2.029 ( -0.863 0.159 0.676) 1.108 2.268 ( -2.932 4.155 0.712) 5.135 2.387 ( 0.636 0.620 2.381) 2.542 2.592 ( -0.508 -3.332 0.090) 3.372 2.796 ( 1.195 2.856 2.467) 3.958 2.944 ( 0.257 -0.269 -1.101) 1.162 3.127 ( 3.883 4.475 -2.717) 6.518 3.197 ( -0.694 0.189 2.071) 2.192 3.262 ( -4.016 -0.429 0.391) 4.058 3.427 ( 0.911 -3.106 -2.828) 4.298 3.488 ( -0.056 -2.002 -1.989) 2.823 3.865 ( 3.293 4.241 2.280) 5.833 4.014 ( -2.106 -1.777 1.151) 2.986 5.233 ( 0.663 2.578 2.975) 3.992 5.506 ( -1.494 3.082 -3.493) 4.892 6.008 ( -2.008 -11.431 -3.564) 12.141 7.446 ( 1.456 0.584 2.682) 3.107 7.594 ( 0.006 -4.928 -2.547) 5.547 7.752 ( -0.017 4.613 3.237) 5.635 8.022 ( -0.509 5.959 -7.580) 9.655 8.402 ( -5.348 -2.271 2.034) 6.156 8.613 ( 2.435 -6.110 0.707) 6.615 ======================= Grid point 159 (37/40) ======================= q-point: (-0.50 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -1.310 0.179 -0.772) 1.531 0.671 ( -4.096 5.286 -0.111) 6.688 0.701 ( -2.219 0.533 3.301) 4.013 0.808 ( 1.349 -0.649 2.224) 2.681 0.870 ( -3.017 -0.337 1.074) 3.220 0.890 ( -1.020 1.503 0.151) 1.823 0.953 ( -2.431 0.834 2.312) 3.457 0.986 ( -2.102 1.004 -3.514) 4.217 1.076 ( -0.537 -1.421 -1.548) 2.169 1.093 ( 2.055 0.935 -3.614) 4.261 1.133 ( -4.051 0.867 0.188) 4.147 1.320 ( -2.608 -3.549 1.017) 4.520 1.367 ( -2.679 -0.399 0.370) 2.734 1.443 ( -2.903 2.115 1.355) 3.838 1.482 ( -1.453 -3.354 5.554) 6.649 1.616 ( -8.934 -0.733 -0.465) 8.976 1.662 ( 7.797 1.016 -2.815) 8.352 1.854 ( -1.486 -4.666 -1.090) 5.016 1.953 ( 4.952 -0.209 1.177) 5.094 2.003 ( 2.043 -0.191 -0.819) 2.209 2.040 ( 3.331 1.764 0.570) 3.812 2.268 ( -2.134 4.509 0.674) 5.034 2.393 ( -0.375 -0.031 2.001) 2.036 2.583 ( 2.423 -1.396 0.883) 2.932 2.803 ( -2.521 0.364 1.812) 3.125 2.936 ( -0.777 -0.118 -0.426) 0.894 3.093 ( -6.497 -0.821 -0.112) 6.549 3.211 ( 1.471 0.802 1.086) 1.997 3.310 ( 4.326 3.662 -3.025) 6.425 3.410 ( 0.636 -2.919 -1.862) 3.521 3.475 ( 0.696 -1.367 -0.958) 1.809 3.872 ( -4.870 -0.799 1.739) 5.233 4.010 ( 2.481 0.999 1.435) 3.035 5.248 ( -0.890 0.702 1.749) 2.084 5.526 ( -0.487 3.226 -5.508) 6.402 5.981 ( 8.705 -4.347 -1.009) 9.782 7.469 ( 0.956 -1.127 1.765) 2.302 7.565 ( 1.276 -2.220 -0.909) 2.717 7.748 ( -5.144 2.661 3.390) 6.711 8.016 ( -4.646 2.703 -6.674) 8.570 8.395 ( 4.126 3.178 1.741) 5.491 8.635 ( 6.035 -4.567 -0.632) 7.595 ======================= Grid point 160 (38/40) ======================= q-point: (-0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -3.338 -0.548 0.724) 3.459 0.609 ( -6.218 1.030 2.351) 6.727 0.676 ( -3.012 3.012 0.645) 4.308 0.779 ( -4.805 -0.100 1.729) 5.108 0.813 ( -3.455 -3.588 1.545) 5.215 0.886 ( -1.653 0.583 0.808) 1.930 0.909 ( -3.897 -1.076 -4.691) 6.193 0.954 ( -2.139 1.792 0.355) 2.813 1.010 ( -4.589 -2.821 -2.671) 6.012 1.021 ( -5.076 -1.486 -2.277) 5.758 1.125 ( 0.614 0.254 -0.415) 0.784 1.229 ( -2.821 -0.753 0.688) 3.000 1.368 ( -10.871 -0.017 -1.915) 11.038 1.383 ( -0.953 -1.133 3.477) 3.779 1.453 ( -1.780 0.495 2.303) 2.952 1.463 ( -0.766 3.811 6.588) 7.649 1.729 ( 1.793 -3.913 -2.879) 5.178 1.808 ( -1.609 -2.318 0.163) 2.826 1.983 ( 1.354 0.346 0.185) 1.410 2.033 ( 0.854 0.709 -1.354) 1.751 2.141 ( 5.310 -1.439 -0.197) 5.505 2.301 ( 0.803 5.242 1.119) 5.420 2.385 ( 1.281 -1.898 0.523) 2.349 2.651 ( 5.311 1.720 0.991) 5.670 2.730 ( -4.850 -1.724 1.041) 5.252 2.906 ( -3.961 1.628 -1.036) 4.406 2.976 ( -5.461 -2.056 -1.910) 6.140 3.253 ( 2.784 0.040 0.844) 2.909 3.373 ( 0.426 -0.403 0.319) 0.668 3.420 ( 2.980 0.394 -2.839) 4.135 3.489 ( 1.219 0.582 -0.185) 1.363 3.757 ( -6.609 -1.397 1.469) 6.913 4.062 ( 2.446 0.569 0.935) 2.680 5.216 ( -2.417 -1.377 0.089) 2.783 5.519 ( -2.920 0.015 -5.379) 6.121 6.218 ( 20.005 2.712 1.051) 20.216 7.448 ( -0.964 -2.579 -0.083) 2.754 7.592 ( 0.599 0.592 0.439) 0.950 7.650 ( -6.711 2.416 3.947) 8.152 7.963 ( -2.938 0.304 -5.327) 6.091 8.549 ( 7.952 4.887 -0.010) 9.334 8.708 ( 6.996 -4.094 0.004) 8.106 ======================= Grid point 165 (39/40) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 0.916 2.067 -0.199) 2.270 0.686 ( 1.635 3.441 4.250) 5.707 0.743 ( 0.924 1.549 -0.399) 1.847 0.808 ( -1.002 -1.216 1.587) 2.236 0.865 ( 2.388 4.234 2.756) 5.588 0.951 ( -0.699 3.470 -0.664) 3.602 0.960 ( 5.237 1.033 -2.204) 5.776 0.997 ( 0.483 -0.164 -0.455) 0.684 1.035 ( -0.709 4.909 -2.173) 5.415 1.105 ( -0.564 -1.064 -1.991) 2.327 1.135 ( 4.181 5.079 -0.985) 6.652 1.276 ( 3.660 2.018 0.679) 4.234 1.384 ( -1.195 2.039 3.267) 4.032 1.434 ( 1.251 -2.102 2.730) 3.666 1.520 ( 3.450 -0.503 1.765) 3.908 1.593 ( -0.373 2.614 1.779) 3.183 1.654 ( 0.185 4.426 -3.797) 5.834 1.778 ( -1.921 -0.446 -0.899) 2.168 1.965 ( 0.080 -2.804 -0.718) 2.896 2.002 ( -1.516 -2.733 -1.235) 3.360 2.050 ( -2.398 -2.735 0.930) 3.754 2.333 ( 0.407 0.310 3.255) 3.295 2.379 ( 0.818 2.447 0.610) 2.651 2.570 ( -2.106 -4.651 0.793) 5.167 2.803 ( 2.036 4.049 2.098) 4.994 2.939 ( -0.197 -0.723 -0.007) 0.750 3.096 ( 5.280 6.630 -2.310) 8.785 3.212 ( -1.179 -0.803 2.017) 2.470 3.341 ( -4.040 0.263 -0.395) 4.068 3.381 ( 0.593 -3.727 -3.422) 5.094 3.462 ( -0.544 -2.578 -1.952) 3.279 3.860 ( 2.917 5.566 2.034) 6.605 4.023 ( -1.233 -2.417 1.273) 2.997 5.249 ( 0.668 2.415 2.131) 3.290 5.557 ( 0.581 3.211 -4.403) 5.480 5.940 ( -6.304 -13.602 -2.968) 15.283 7.446 ( -0.303 1.206 1.282) 1.786 7.553 ( -0.958 -3.927 0.096) 4.043 7.778 ( 2.887 5.004 5.000) 7.641 8.054 ( 3.933 5.630 -8.463) 10.899 8.483 ( 0.075 -5.705 0.152) 5.708 8.523 ( -7.611 -5.848 1.206) 9.674 ======================= Grid point 166 (40/40) ======================= q-point: ( 0.38 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( -0.330 0.752 -0.290) 0.871 0.729 ( -1.307 1.228 3.982) 4.367 0.756 ( 0.639 2.038 0.556) 2.207 0.776 ( -0.158 -1.666 1.604) 2.318 0.922 ( -1.105 2.567 1.471) 3.159 0.956 ( -2.821 3.224 -0.393) 4.302 0.972 ( 0.248 -0.728 2.361) 2.483 1.030 ( -0.747 -0.217 -4.157) 4.229 1.055 ( 1.539 1.234 -3.726) 4.216 1.086 ( -0.593 0.388 -2.868) 2.955 1.217 ( -2.310 6.066 3.018) 7.159 1.344 ( -2.190 -2.186 3.983) 5.044 1.394 ( -0.621 -1.642 1.798) 2.513 1.440 ( 2.370 -2.276 1.658) 3.681 1.484 ( 3.628 -2.455 1.837) 4.750 1.537 ( -1.163 1.008 -1.003) 1.838 1.735 ( -1.435 4.667 -3.179) 5.826 1.820 ( 1.700 -3.798 -3.415) 5.383 1.896 ( -0.405 -0.804 -0.653) 1.112 1.983 ( 0.294 0.876 0.889) 1.282 2.017 ( 0.629 -1.409 1.067) 1.876 2.334 ( -1.190 1.981 3.380) 4.094 2.417 ( -1.305 2.777 1.249) 3.313 2.515 ( 2.089 -4.194 0.805) 4.754 2.854 ( -1.431 2.740 2.103) 3.738 2.918 ( 1.026 -1.971 0.996) 2.435 3.185 ( -0.947 0.717 2.566) 2.827 3.225 ( -2.901 2.408 -1.919) 4.231 3.285 ( 1.597 3.203 -2.400) 4.309 3.360 ( 1.308 -4.254 -2.729) 5.221 3.438 ( 0.936 -2.191 -2.550) 3.490 3.932 ( -1.129 2.343 2.028) 3.298 3.984 ( 0.526 -1.244 1.615) 2.105 5.271 ( -0.436 1.092 2.504) 2.766 5.600 ( -2.750 6.121 -4.584) 8.127 5.794 ( 4.719 -9.631 -3.886) 11.407 7.459 ( -0.066 1.027 1.484) 1.806 7.511 ( 1.282 -3.275 -0.161) 3.521 7.830 ( -1.351 2.559 5.733) 6.422 8.137 ( -3.210 4.805 -10.114) 11.648 8.384 ( -1.027 1.133 2.091) 2.590 8.477 ( 4.905 -7.235 0.342) 8.748 =================== 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 0.668 0.668 0.537 -0.000 -0.000 0.000 3/13440 20.0 0.295 0.295 0.253 -0.000 -0.000 0.000 3/13440 30.0 0.209 0.209 0.178 -0.000 -0.000 0.000 3/13440 40.0 0.174 0.174 0.147 -0.000 -0.000 0.000 3/13440 50.0 0.156 0.156 0.132 -0.000 -0.000 0.000 3/13440 60.0 0.146 0.146 0.124 -0.000 -0.000 0.000 3/13440 70.0 0.138 0.138 0.119 -0.000 -0.000 0.000 3/13440 80.0 0.132 0.132 0.114 -0.000 -0.000 0.000 3/13440 90.0 0.127 0.127 0.110 -0.000 -0.000 0.000 3/13440 100.0 0.122 0.122 0.106 -0.000 -0.000 0.000 3/13440 110.0 0.117 0.117 0.102 -0.000 -0.000 0.000 3/13440 120.0 0.112 0.112 0.098 -0.000 -0.000 0.000 3/13440 130.0 0.107 0.107 0.094 -0.000 -0.000 0.000 3/13440 140.0 0.103 0.103 0.090 -0.000 -0.000 0.000 3/13440 150.0 0.098 0.098 0.086 -0.000 -0.000 0.000 3/13440 160.0 0.094 0.094 0.083 -0.000 -0.000 0.000 3/13440 170.0 0.090 0.090 0.080 -0.000 -0.000 0.000 3/13440 180.0 0.087 0.087 0.077 -0.000 -0.000 0.000 3/13440 190.0 0.083 0.083 0.074 -0.000 -0.000 0.000 3/13440 200.0 0.080 0.080 0.071 -0.000 -0.000 0.000 3/13440 210.0 0.077 0.077 0.068 -0.000 -0.000 0.000 3/13440 220.0 0.075 0.075 0.066 -0.000 -0.000 0.000 3/13440 230.0 0.072 0.072 0.064 -0.000 -0.000 0.000 3/13440 240.0 0.070 0.070 0.062 -0.000 -0.000 0.000 3/13440 250.0 0.067 0.067 0.059 -0.000 -0.000 0.000 3/13440 260.0 0.065 0.065 0.058 -0.000 -0.000 0.000 3/13440 270.0 0.063 0.063 0.056 -0.000 -0.000 0.000 3/13440 280.0 0.061 0.061 0.054 -0.000 -0.000 0.000 3/13440 290.0 0.059 0.059 0.053 -0.000 -0.000 0.000 3/13440 300.0 0.058 0.058 0.051 -0.000 -0.000 0.000 3/13440 310.0 0.056 0.056 0.050 -0.000 -0.000 0.000 3/13440 320.0 0.054 0.054 0.048 -0.000 -0.000 0.000 3/13440 330.0 0.053 0.053 0.047 -0.000 -0.000 0.000 3/13440 340.0 0.051 0.051 0.046 -0.000 -0.000 0.000 3/13440 350.0 0.050 0.050 0.045 -0.000 -0.000 0.000 3/13440 360.0 0.049 0.049 0.043 -0.000 -0.000 0.000 3/13440 370.0 0.048 0.048 0.042 -0.000 -0.000 0.000 3/13440 380.0 0.047 0.047 0.041 -0.000 -0.000 0.000 3/13440 390.0 0.045 0.045 0.040 -0.000 -0.000 0.000 3/13440 400.0 0.044 0.044 0.039 -0.000 -0.000 0.000 3/13440 410.0 0.043 0.043 0.039 -0.000 -0.000 0.000 3/13440 420.0 0.042 0.042 0.038 -0.000 -0.000 0.000 3/13440 430.0 0.042 0.042 0.037 -0.000 -0.000 0.000 3/13440 440.0 0.041 0.041 0.036 -0.000 -0.000 0.000 3/13440 450.0 0.040 0.040 0.035 -0.000 -0.000 0.000 3/13440 460.0 0.039 0.039 0.035 -0.000 -0.000 0.000 3/13440 470.0 0.038 0.038 0.034 -0.000 -0.000 0.000 3/13440 480.0 0.037 0.037 0.033 -0.000 -0.000 0.000 3/13440 490.0 0.037 0.037 0.033 -0.000 -0.000 0.000 3/13440 500.0 0.036 0.036 0.032 -0.000 -0.000 0.000 3/13440 510.0 0.035 0.035 0.031 -0.000 -0.000 0.000 3/13440 520.0 0.035 0.035 0.031 -0.000 -0.000 0.000 3/13440 530.0 0.034 0.034 0.030 -0.000 -0.000 0.000 3/13440 540.0 0.033 0.033 0.030 -0.000 -0.000 0.000 3/13440 550.0 0.033 0.033 0.029 -0.000 -0.000 0.000 3/13440 560.0 0.032 0.032 0.029 -0.000 -0.000 0.000 3/13440 570.0 0.032 0.032 0.028 -0.000 -0.000 0.000 3/13440 580.0 0.031 0.031 0.028 -0.000 -0.000 0.000 3/13440 590.0 0.031 0.031 0.027 -0.000 -0.000 0.000 3/13440 600.0 0.030 0.030 0.027 -0.000 -0.000 0.000 3/13440 610.0 0.030 0.030 0.027 -0.000 -0.000 0.000 3/13440 620.0 0.029 0.029 0.026 -0.000 -0.000 0.000 3/13440 630.0 0.029 0.029 0.026 -0.000 -0.000 0.000 3/13440 640.0 0.028 0.028 0.025 -0.000 -0.000 0.000 3/13440 650.0 0.028 0.028 0.025 -0.000 -0.000 0.000 3/13440 660.0 0.028 0.028 0.025 -0.000 -0.000 0.000 3/13440 670.0 0.027 0.027 0.024 -0.000 -0.000 0.000 3/13440 680.0 0.027 0.027 0.024 -0.000 -0.000 0.000 3/13440 690.0 0.026 0.026 0.024 -0.000 -0.000 0.000 3/13440 700.0 0.026 0.026 0.023 -0.000 -0.000 0.000 3/13440 710.0 0.026 0.026 0.023 -0.000 -0.000 0.000 3/13440 720.0 0.025 0.025 0.023 -0.000 -0.000 0.000 3/13440 730.0 0.025 0.025 0.022 -0.000 -0.000 0.000 3/13440 740.0 0.025 0.025 0.022 -0.000 -0.000 0.000 3/13440 750.0 0.024 0.024 0.022 -0.000 -0.000 0.000 3/13440 760.0 0.024 0.024 0.021 -0.000 -0.000 0.000 3/13440 770.0 0.024 0.024 0.021 -0.000 -0.000 0.000 3/13440 780.0 0.023 0.023 0.021 -0.000 -0.000 0.000 3/13440 790.0 0.023 0.023 0.021 -0.000 -0.000 0.000 3/13440 800.0 0.023 0.023 0.020 -0.000 -0.000 0.000 3/13440 810.0 0.023 0.023 0.020 -0.000 -0.000 0.000 3/13440 820.0 0.022 0.022 0.020 -0.000 -0.000 0.000 3/13440 830.0 0.022 0.022 0.020 -0.000 -0.000 0.000 3/13440 840.0 0.022 0.022 0.019 -0.000 -0.000 0.000 3/13440 850.0 0.022 0.022 0.019 -0.000 -0.000 0.000 3/13440 860.0 0.021 0.021 0.019 -0.000 -0.000 0.000 3/13440 870.0 0.021 0.021 0.019 -0.000 -0.000 0.000 3/13440 880.0 0.021 0.021 0.019 -0.000 -0.000 0.000 3/13440 890.0 0.021 0.021 0.018 -0.000 -0.000 0.000 3/13440 900.0 0.020 0.020 0.018 -0.000 -0.000 0.000 3/13440 910.0 0.020 0.020 0.018 -0.000 -0.000 0.000 3/13440 920.0 0.020 0.020 0.018 -0.000 -0.000 0.000 3/13440 930.0 0.020 0.020 0.018 -0.000 -0.000 0.000 3/13440 940.0 0.020 0.020 0.017 -0.000 -0.000 0.000 3/13440 950.0 0.019 0.019 0.017 -0.000 -0.000 0.000 3/13440 960.0 0.019 0.019 0.017 -0.000 -0.000 0.000 3/13440 970.0 0.019 0.019 0.017 -0.000 -0.000 0.000 3/13440 980.0 0.019 0.019 0.017 -0.000 -0.000 0.000 3/13440 990.0 0.019 0.019 0.017 -0.000 -0.000 0.000 3/13440 1000.0 0.018 0.018 0.016 -0.000 -0.000 0.000 3/13440 Thermal conductivity related properties were written into "kappa-m885.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:28:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|