----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:22:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.190958459999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.923805220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.884719340000000 Atomic positions (fractional): *1 Br 0.02817901347740 0.75000000000000 0.33048466672412 79.904 2 Br 0.97182098652260 0.25000000000000 0.66951533327588 79.904 3 Br 0.52817901347740 0.75000000000000 0.16951533327588 79.904 4 Br 0.47182098652260 0.25000000000000 0.83048466672412 79.904 *5 Br 0.35702932093576 0.25000000000000 0.42985318801562 79.904 6 Br 0.64297067906424 0.75000000000000 0.57014681198438 79.904 7 Br 0.85702932093576 0.25000000000000 0.07014681198438 79.904 8 Br 0.14297067906424 0.75000000000000 0.92985318801562 79.904 *9 Ba 0.24742958628254 0.75000000000000 0.61800755135227 137.327 10 Ba 0.75257041371746 0.25000000000000 0.38199244864773 137.327 11 Ba 0.74742958628254 0.75000000000000 0.88199244864773 137.327 12 Ba 0.25257041371746 0.25000000000000 0.11800755135227 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.190958459999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.923805220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.884719340000000 Atomic positions (fractional): *1 Br 0.02817901347740 0.75000000000000 0.33048466672412 79.904 > 1 2 Br 0.97182098652260 0.25000000000000 0.66951533327588 79.904 > 2 3 Br 0.52817901347740 0.75000000000000 0.16951533327588 79.904 > 3 4 Br 0.47182098652260 0.25000000000000 0.83048466672412 79.904 > 4 *5 Br 0.35702932093576 0.25000000000000 0.42985318801562 79.904 > 5 6 Br 0.64297067906424 0.75000000000000 0.57014681198438 79.904 > 6 7 Br 0.85702932093576 0.25000000000000 0.07014681198438 79.904 > 7 8 Br 0.14297067906424 0.75000000000000 0.92985318801562 79.904 > 8 *9 Ba 0.24742958628254 0.75000000000000 0.61800755135227 137.327 > 9 10 Ba 0.75257041371746 0.25000000000000 0.38199244864773 137.327 > 10 11 Ba 0.74742958628254 0.75000000000000 0.88199244864773 137.327 > 11 12 Ba 0.25257041371746 0.25000000000000 0.11800755135227 137.327 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.381916919999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.771415660000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.769438680000000 Atomic positions (fractional): *1 Br 0.01408950673870 0.25000000000000 0.16524233336206 79.904 > 1 2 Br 0.51408950673870 0.25000000000000 0.16524233336206 79.904 > 1 3 Br 0.01408950673870 0.58333333333333 0.16524233336206 79.904 > 1 4 Br 0.51408950673870 0.58333333333333 0.16524233336206 79.904 > 1 5 Br 0.01408950673870 0.91666666666667 0.16524233336206 79.904 > 1 6 Br 0.51408950673870 0.91666666666667 0.16524233336206 79.904 > 1 7 Br 0.01408950673870 0.25000000000000 0.66524233336206 79.904 > 1 8 Br 0.51408950673870 0.25000000000000 0.66524233336206 79.904 > 1 9 Br 0.01408950673870 0.58333333333333 0.66524233336206 79.904 > 1 10 Br 0.51408950673870 0.58333333333333 0.66524233336206 79.904 > 1 11 Br 0.01408950673870 0.91666666666667 0.66524233336206 79.904 > 1 12 Br 0.51408950673870 0.91666666666667 0.66524233336206 79.904 > 1 13 Br 0.48591049326130 0.08333333333333 0.33475766663794 79.904 > 2 14 Br 0.98591049326130 0.08333333333333 0.33475766663794 79.904 > 2 15 Br 0.48591049326130 0.41666666666667 0.33475766663794 79.904 > 2 16 Br 0.98591049326130 0.41666666666667 0.33475766663794 79.904 > 2 17 Br 0.48591049326130 0.75000000000000 0.33475766663794 79.904 > 2 18 Br 0.98591049326130 0.75000000000000 0.33475766663794 79.904 > 2 19 Br 0.48591049326130 0.08333333333333 0.83475766663794 79.904 > 2 20 Br 0.98591049326130 0.08333333333333 0.83475766663794 79.904 > 2 21 Br 0.48591049326130 0.41666666666667 0.83475766663794 79.904 > 2 22 Br 0.98591049326130 0.41666666666667 0.83475766663794 79.904 > 2 23 Br 0.48591049326130 0.75000000000000 0.83475766663794 79.904 > 2 24 Br 0.98591049326130 0.75000000000000 0.83475766663794 79.904 > 2 25 Br 0.26408950673870 0.25000000000000 0.08475766663794 79.904 > 3 26 Br 0.76408950673870 0.25000000000000 0.08475766663794 79.904 > 3 27 Br 0.26408950673870 0.58333333333333 0.08475766663794 79.904 > 3 28 Br 0.76408950673870 0.58333333333333 0.08475766663794 79.904 > 3 29 Br 0.26408950673870 0.91666666666667 0.08475766663794 79.904 > 3 30 Br 0.76408950673870 0.91666666666667 0.08475766663794 79.904 > 3 31 Br 0.26408950673870 0.25000000000000 0.58475766663794 79.904 > 3 32 Br 0.76408950673870 0.25000000000000 0.58475766663794 79.904 > 3 33 Br 0.26408950673870 0.58333333333333 0.58475766663794 79.904 > 3 34 Br 0.76408950673870 0.58333333333333 0.58475766663794 79.904 > 3 35 Br 0.26408950673870 0.91666666666667 0.58475766663794 79.904 > 3 36 Br 0.76408950673870 0.91666666666667 0.58475766663794 79.904 > 3 37 Br 0.23591049326130 0.08333333333333 0.41524233336206 79.904 > 4 38 Br 0.73591049326130 0.08333333333333 0.41524233336206 79.904 > 4 39 Br 0.23591049326130 0.41666666666667 0.41524233336206 79.904 > 4 40 Br 0.73591049326130 0.41666666666667 0.41524233336206 79.904 > 4 41 Br 0.23591049326130 0.75000000000000 0.41524233336206 79.904 > 4 42 Br 0.73591049326130 0.75000000000000 0.41524233336206 79.904 > 4 43 Br 0.23591049326130 0.08333333333333 0.91524233336206 79.904 > 4 44 Br 0.73591049326130 0.08333333333333 0.91524233336206 79.904 > 4 45 Br 0.23591049326130 0.41666666666667 0.91524233336206 79.904 > 4 46 Br 0.73591049326130 0.41666666666667 0.91524233336206 79.904 > 4 47 Br 0.23591049326130 0.75000000000000 0.91524233336206 79.904 > 4 48 Br 0.73591049326130 0.75000000000000 0.91524233336206 79.904 > 4 *49 Br 0.17851466046788 0.08333333333333 0.21492659400781 79.904 > 5 50 Br 0.67851466046788 0.08333333333333 0.21492659400781 79.904 > 5 51 Br 0.17851466046788 0.41666666666667 0.21492659400781 79.904 > 5 52 Br 0.67851466046788 0.41666666666667 0.21492659400781 79.904 > 5 53 Br 0.17851466046788 0.75000000000000 0.21492659400781 79.904 > 5 54 Br 0.67851466046788 0.75000000000000 0.21492659400781 79.904 > 5 55 Br 0.17851466046788 0.08333333333333 0.71492659400781 79.904 > 5 56 Br 0.67851466046788 0.08333333333333 0.71492659400781 79.904 > 5 57 Br 0.17851466046788 0.41666666666667 0.71492659400781 79.904 > 5 58 Br 0.67851466046788 0.41666666666667 0.71492659400781 79.904 > 5 59 Br 0.17851466046788 0.75000000000000 0.71492659400781 79.904 > 5 60 Br 0.67851466046788 0.75000000000000 0.71492659400781 79.904 > 5 61 Br 0.32148533953212 0.25000000000000 0.28507340599219 79.904 > 6 62 Br 0.82148533953212 0.25000000000000 0.28507340599219 79.904 > 6 63 Br 0.32148533953212 0.58333333333333 0.28507340599219 79.904 > 6 64 Br 0.82148533953212 0.58333333333333 0.28507340599219 79.904 > 6 65 Br 0.32148533953212 0.91666666666667 0.28507340599219 79.904 > 6 66 Br 0.82148533953212 0.91666666666667 0.28507340599219 79.904 > 6 67 Br 0.32148533953212 0.25000000000000 0.78507340599219 79.904 > 6 68 Br 0.82148533953212 0.25000000000000 0.78507340599219 79.904 > 6 69 Br 0.32148533953212 0.58333333333333 0.78507340599219 79.904 > 6 70 Br 0.82148533953212 0.58333333333333 0.78507340599219 79.904 > 6 71 Br 0.32148533953212 0.91666666666667 0.78507340599219 79.904 > 6 72 Br 0.82148533953212 0.91666666666667 0.78507340599219 79.904 > 6 73 Br 0.42851466046788 0.08333333333333 0.03507340599219 79.904 > 7 74 Br 0.92851466046788 0.08333333333333 0.03507340599219 79.904 > 7 75 Br 0.42851466046788 0.41666666666667 0.03507340599219 79.904 > 7 76 Br 0.92851466046788 0.41666666666667 0.03507340599219 79.904 > 7 77 Br 0.42851466046788 0.75000000000000 0.03507340599219 79.904 > 7 78 Br 0.92851466046788 0.75000000000000 0.03507340599219 79.904 > 7 79 Br 0.42851466046788 0.08333333333333 0.53507340599219 79.904 > 7 80 Br 0.92851466046788 0.08333333333333 0.53507340599219 79.904 > 7 81 Br 0.42851466046788 0.41666666666667 0.53507340599219 79.904 > 7 82 Br 0.92851466046788 0.41666666666667 0.53507340599219 79.904 > 7 83 Br 0.42851466046788 0.75000000000000 0.53507340599219 79.904 > 7 84 Br 0.92851466046788 0.75000000000000 0.53507340599219 79.904 > 7 85 Br 0.07148533953212 0.25000000000000 0.46492659400781 79.904 > 8 86 Br 0.57148533953212 0.25000000000000 0.46492659400781 79.904 > 8 87 Br 0.07148533953212 0.58333333333333 0.46492659400781 79.904 > 8 88 Br 0.57148533953212 0.58333333333333 0.46492659400781 79.904 > 8 89 Br 0.07148533953212 0.91666666666667 0.46492659400781 79.904 > 8 90 Br 0.57148533953212 0.91666666666667 0.46492659400781 79.904 > 8 91 Br 0.07148533953212 0.25000000000000 0.96492659400781 79.904 > 8 92 Br 0.57148533953212 0.25000000000000 0.96492659400781 79.904 > 8 93 Br 0.07148533953212 0.58333333333333 0.96492659400781 79.904 > 8 94 Br 0.57148533953212 0.58333333333333 0.96492659400781 79.904 > 8 95 Br 0.07148533953212 0.91666666666667 0.96492659400781 79.904 > 8 96 Br 0.57148533953212 0.91666666666667 0.96492659400781 79.904 > 8 *97 Ba 0.12371479314127 0.25000000000000 0.30900377567613 137.327 > 9 98 Ba 0.62371479314127 0.25000000000000 0.30900377567613 137.327 > 9 99 Ba 0.12371479314127 0.58333333333333 0.30900377567613 137.327 > 9 100 Ba 0.62371479314127 0.58333333333333 0.30900377567613 137.327 > 9 101 Ba 0.12371479314127 0.91666666666667 0.30900377567613 137.327 > 9 102 Ba 0.62371479314127 0.91666666666667 0.30900377567613 137.327 > 9 103 Ba 0.12371479314127 0.25000000000000 0.80900377567613 137.327 > 9 104 Ba 0.62371479314127 0.25000000000000 0.80900377567613 137.327 > 9 105 Ba 0.12371479314127 0.58333333333333 0.80900377567613 137.327 > 9 106 Ba 0.62371479314127 0.58333333333333 0.80900377567613 137.327 > 9 107 Ba 0.12371479314127 0.91666666666667 0.80900377567613 137.327 > 9 108 Ba 0.62371479314127 0.91666666666667 0.80900377567613 137.327 > 9 109 Ba 0.37628520685873 0.08333333333333 0.19099622432387 137.327 > 10 110 Ba 0.87628520685873 0.08333333333333 0.19099622432387 137.327 > 10 111 Ba 0.37628520685873 0.41666666666667 0.19099622432387 137.327 > 10 112 Ba 0.87628520685873 0.41666666666667 0.19099622432387 137.327 > 10 113 Ba 0.37628520685873 0.75000000000000 0.19099622432387 137.327 > 10 114 Ba 0.87628520685873 0.75000000000000 0.19099622432387 137.327 > 10 115 Ba 0.37628520685873 0.08333333333333 0.69099622432387 137.327 > 10 116 Ba 0.87628520685873 0.08333333333333 0.69099622432387 137.327 > 10 117 Ba 0.37628520685873 0.41666666666667 0.69099622432387 137.327 > 10 118 Ba 0.87628520685873 0.41666666666667 0.69099622432387 137.327 > 10 119 Ba 0.37628520685873 0.75000000000000 0.69099622432387 137.327 > 10 120 Ba 0.87628520685873 0.75000000000000 0.69099622432387 137.327 > 10 121 Ba 0.37371479314127 0.25000000000000 0.44099622432387 137.327 > 11 122 Ba 0.87371479314127 0.25000000000000 0.44099622432387 137.327 > 11 123 Ba 0.37371479314127 0.58333333333333 0.44099622432387 137.327 > 11 124 Ba 0.87371479314127 0.58333333333333 0.44099622432387 137.327 > 11 125 Ba 0.37371479314127 0.91666666666667 0.44099622432387 137.327 > 11 126 Ba 0.87371479314127 0.91666666666667 0.44099622432387 137.327 > 11 127 Ba 0.37371479314127 0.25000000000000 0.94099622432387 137.327 > 11 128 Ba 0.87371479314127 0.25000000000000 0.94099622432387 137.327 > 11 129 Ba 0.37371479314127 0.58333333333333 0.94099622432387 137.327 > 11 130 Ba 0.87371479314127 0.58333333333333 0.94099622432387 137.327 > 11 131 Ba 0.37371479314127 0.91666666666667 0.94099622432387 137.327 > 11 132 Ba 0.87371479314127 0.91666666666667 0.94099622432387 137.327 > 11 133 Ba 0.12628520685873 0.08333333333333 0.05900377567613 137.327 > 12 134 Ba 0.62628520685873 0.08333333333333 0.05900377567613 137.327 > 12 135 Ba 0.12628520685873 0.41666666666667 0.05900377567613 137.327 > 12 136 Ba 0.62628520685873 0.41666666666667 0.05900377567613 137.327 > 12 137 Ba 0.12628520685873 0.75000000000000 0.05900377567613 137.327 > 12 138 Ba 0.62628520685873 0.75000000000000 0.05900377567613 137.327 > 12 139 Ba 0.12628520685873 0.08333333333333 0.55900377567613 137.327 > 12 140 Ba 0.62628520685873 0.08333333333333 0.55900377567613 137.327 > 12 141 Ba 0.12628520685873 0.41666666666667 0.55900377567613 137.327 > 12 142 Ba 0.62628520685873 0.41666666666667 0.55900377567613 137.327 > 12 143 Ba 0.12628520685873 0.75000000000000 0.55900377567613 137.327 > 12 144 Ba 0.62628520685873 0.75000000000000 0.55900377567613 137.327 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8154147 0.0000000 0.0000000 0.0000000 3.8275925 0.0000000 0.0000000 0.0000000 3.8583386 -------------------------- Born effective charges -------------------------- 1 Br -1.3751128 0.0000000 0.0466583 0.0000000 -1.4684435 0.0000000 0.0894839 0.0000000 -1.2573495 2 Br -1.3751128 0.0000000 0.0466583 0.0000000 -1.4684435 0.0000000 0.0894839 0.0000000 -1.2573495 3 Br -1.3751128 0.0000000 -0.0466583 0.0000000 -1.4684435 0.0000000 -0.0894839 0.0000000 -1.2573495 4 Br -1.3751128 0.0000000 -0.0466583 0.0000000 -1.4684435 0.0000000 -0.0894839 0.0000000 -1.2573495 5 Br -1.2516520 0.0000000 0.1034030 0.0000000 -1.2126682 0.0000000 0.1199003 0.0000000 -1.4893940 6 Br -1.2516520 0.0000000 0.1034030 0.0000000 -1.2126682 0.0000000 0.1199003 0.0000000 -1.4893940 7 Br -1.2516520 0.0000000 -0.1034030 0.0000000 -1.2126682 0.0000000 -0.1199003 0.0000000 -1.4893940 8 Br -1.2516520 0.0000000 -0.1034030 0.0000000 -1.2126682 0.0000000 -0.1199003 0.0000000 -1.4893940 9 Ba 2.6267648 0.0000000 -0.0781037 0.0000000 2.6811116 0.0000000 -0.1122976 0.0000000 2.7467435 10 Ba 2.6267648 0.0000000 -0.0781037 0.0000000 2.6811116 0.0000000 -0.1122976 0.0000000 2.7467435 11 Ba 2.6267648 0.0000000 0.0781037 0.0000000 2.6811116 0.0000000 0.1122976 0.0000000 2.7467435 12 Ba 2.6267648 0.0000000 0.0781037 0.0000000 2.6811116 0.0000000 0.1122976 0.0000000 2.7467435 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 1.579 Solver_block: 200 / 240 - Time: 1.553 Solver_block: 240 / 240 - Time: 0.696 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.936 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:22:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:22:25]------------------------- 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 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.190958459999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.923805220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.884719340000000 Atomic positions (fractional): 1 Br 0.02817901347740 0.75000000000000 0.33048466672412 79.904 2 Br 0.97182098652260 0.25000000000000 0.66951533327588 79.904 3 Br 0.52817901347740 0.75000000000000 0.16951533327588 79.904 4 Br 0.47182098652260 0.25000000000000 0.83048466672412 79.904 5 Br 0.35702932093576 0.25000000000000 0.42985318801562 79.904 6 Br 0.64297067906424 0.75000000000000 0.57014681198438 79.904 7 Br 0.85702932093576 0.25000000000000 0.07014681198438 79.904 8 Br 0.14297067906424 0.75000000000000 0.92985318801562 79.904 9 Ba 0.24742958628254 0.75000000000000 0.61800755135227 137.327 10 Ba 0.75257041371746 0.25000000000000 0.38199244864773 137.327 11 Ba 0.74742958628254 0.75000000000000 0.88199244864773 137.327 12 Ba 0.25257041371746 0.25000000000000 0.11800755135227 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.381916919999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.771415660000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.769438680000000 Atomic positions (fractional): 1 Br 0.01408950673870 0.25000000000000 0.16524233336206 79.904 > 1 2 Br 0.51408950673870 0.25000000000000 0.16524233336206 79.904 > 1 3 Br 0.01408950673870 0.58333333333333 0.16524233336206 79.904 > 1 4 Br 0.51408950673870 0.58333333333333 0.16524233336206 79.904 > 1 5 Br 0.01408950673870 0.91666666666667 0.16524233336206 79.904 > 1 6 Br 0.51408950673870 0.91666666666667 0.16524233336206 79.904 > 1 7 Br 0.01408950673870 0.25000000000000 0.66524233336206 79.904 > 1 8 Br 0.51408950673870 0.25000000000000 0.66524233336206 79.904 > 1 9 Br 0.01408950673870 0.58333333333333 0.66524233336206 79.904 > 1 10 Br 0.51408950673870 0.58333333333333 0.66524233336206 79.904 > 1 11 Br 0.01408950673870 0.91666666666667 0.66524233336206 79.904 > 1 12 Br 0.51408950673870 0.91666666666667 0.66524233336206 79.904 > 1 13 Br 0.48591049326130 0.08333333333333 0.33475766663794 79.904 > 13 14 Br 0.98591049326130 0.08333333333333 0.33475766663794 79.904 > 13 15 Br 0.48591049326130 0.41666666666667 0.33475766663794 79.904 > 13 16 Br 0.98591049326130 0.41666666666667 0.33475766663794 79.904 > 13 17 Br 0.48591049326130 0.75000000000000 0.33475766663794 79.904 > 13 18 Br 0.98591049326130 0.75000000000000 0.33475766663794 79.904 > 13 19 Br 0.48591049326130 0.08333333333333 0.83475766663794 79.904 > 13 20 Br 0.98591049326130 0.08333333333333 0.83475766663794 79.904 > 13 21 Br 0.48591049326130 0.41666666666667 0.83475766663794 79.904 > 13 22 Br 0.98591049326130 0.41666666666667 0.83475766663794 79.904 > 13 23 Br 0.48591049326130 0.75000000000000 0.83475766663794 79.904 > 13 24 Br 0.98591049326130 0.75000000000000 0.83475766663794 79.904 > 13 25 Br 0.26408950673870 0.25000000000000 0.08475766663794 79.904 > 25 26 Br 0.76408950673870 0.25000000000000 0.08475766663794 79.904 > 25 27 Br 0.26408950673870 0.58333333333333 0.08475766663794 79.904 > 25 28 Br 0.76408950673870 0.58333333333333 0.08475766663794 79.904 > 25 29 Br 0.26408950673870 0.91666666666667 0.08475766663794 79.904 > 25 30 Br 0.76408950673870 0.91666666666667 0.08475766663794 79.904 > 25 31 Br 0.26408950673870 0.25000000000000 0.58475766663794 79.904 > 25 32 Br 0.76408950673870 0.25000000000000 0.58475766663794 79.904 > 25 33 Br 0.26408950673870 0.58333333333333 0.58475766663794 79.904 > 25 34 Br 0.76408950673870 0.58333333333333 0.58475766663794 79.904 > 25 35 Br 0.26408950673870 0.91666666666667 0.58475766663794 79.904 > 25 36 Br 0.76408950673870 0.91666666666667 0.58475766663794 79.904 > 25 37 Br 0.23591049326130 0.08333333333333 0.41524233336206 79.904 > 37 38 Br 0.73591049326130 0.08333333333333 0.41524233336206 79.904 > 37 39 Br 0.23591049326130 0.41666666666667 0.41524233336206 79.904 > 37 40 Br 0.73591049326130 0.41666666666667 0.41524233336206 79.904 > 37 41 Br 0.23591049326130 0.75000000000000 0.41524233336206 79.904 > 37 42 Br 0.73591049326130 0.75000000000000 0.41524233336206 79.904 > 37 43 Br 0.23591049326130 0.08333333333333 0.91524233336206 79.904 > 37 44 Br 0.73591049326130 0.08333333333333 0.91524233336206 79.904 > 37 45 Br 0.23591049326130 0.41666666666667 0.91524233336206 79.904 > 37 46 Br 0.73591049326130 0.41666666666667 0.91524233336206 79.904 > 37 47 Br 0.23591049326130 0.75000000000000 0.91524233336206 79.904 > 37 48 Br 0.73591049326130 0.75000000000000 0.91524233336206 79.904 > 37 49 Br 0.17851466046788 0.08333333333333 0.21492659400781 79.904 > 49 50 Br 0.67851466046788 0.08333333333333 0.21492659400781 79.904 > 49 51 Br 0.17851466046788 0.41666666666667 0.21492659400781 79.904 > 49 52 Br 0.67851466046788 0.41666666666667 0.21492659400781 79.904 > 49 53 Br 0.17851466046788 0.75000000000000 0.21492659400781 79.904 > 49 54 Br 0.67851466046788 0.75000000000000 0.21492659400781 79.904 > 49 55 Br 0.17851466046788 0.08333333333333 0.71492659400781 79.904 > 49 56 Br 0.67851466046788 0.08333333333333 0.71492659400781 79.904 > 49 57 Br 0.17851466046788 0.41666666666667 0.71492659400781 79.904 > 49 58 Br 0.67851466046788 0.41666666666667 0.71492659400781 79.904 > 49 59 Br 0.17851466046788 0.75000000000000 0.71492659400781 79.904 > 49 60 Br 0.67851466046788 0.75000000000000 0.71492659400781 79.904 > 49 61 Br 0.32148533953212 0.25000000000000 0.28507340599219 79.904 > 61 62 Br 0.82148533953212 0.25000000000000 0.28507340599219 79.904 > 61 63 Br 0.32148533953212 0.58333333333333 0.28507340599219 79.904 > 61 64 Br 0.82148533953212 0.58333333333333 0.28507340599219 79.904 > 61 65 Br 0.32148533953212 0.91666666666667 0.28507340599219 79.904 > 61 66 Br 0.82148533953212 0.91666666666667 0.28507340599219 79.904 > 61 67 Br 0.32148533953212 0.25000000000000 0.78507340599219 79.904 > 61 68 Br 0.82148533953212 0.25000000000000 0.78507340599219 79.904 > 61 69 Br 0.32148533953212 0.58333333333333 0.78507340599219 79.904 > 61 70 Br 0.82148533953212 0.58333333333333 0.78507340599219 79.904 > 61 71 Br 0.32148533953212 0.91666666666667 0.78507340599219 79.904 > 61 72 Br 0.82148533953212 0.91666666666667 0.78507340599219 79.904 > 61 73 Br 0.42851466046788 0.08333333333333 0.03507340599219 79.904 > 73 74 Br 0.92851466046788 0.08333333333333 0.03507340599219 79.904 > 73 75 Br 0.42851466046788 0.41666666666667 0.03507340599219 79.904 > 73 76 Br 0.92851466046788 0.41666666666667 0.03507340599219 79.904 > 73 77 Br 0.42851466046788 0.75000000000000 0.03507340599219 79.904 > 73 78 Br 0.92851466046788 0.75000000000000 0.03507340599219 79.904 > 73 79 Br 0.42851466046788 0.08333333333333 0.53507340599219 79.904 > 73 80 Br 0.92851466046788 0.08333333333333 0.53507340599219 79.904 > 73 81 Br 0.42851466046788 0.41666666666667 0.53507340599219 79.904 > 73 82 Br 0.92851466046788 0.41666666666667 0.53507340599219 79.904 > 73 83 Br 0.42851466046788 0.75000000000000 0.53507340599219 79.904 > 73 84 Br 0.92851466046788 0.75000000000000 0.53507340599219 79.904 > 73 85 Br 0.07148533953212 0.25000000000000 0.46492659400781 79.904 > 85 86 Br 0.57148533953212 0.25000000000000 0.46492659400781 79.904 > 85 87 Br 0.07148533953212 0.58333333333333 0.46492659400781 79.904 > 85 88 Br 0.57148533953212 0.58333333333333 0.46492659400781 79.904 > 85 89 Br 0.07148533953212 0.91666666666667 0.46492659400781 79.904 > 85 90 Br 0.57148533953212 0.91666666666667 0.46492659400781 79.904 > 85 91 Br 0.07148533953212 0.25000000000000 0.96492659400781 79.904 > 85 92 Br 0.57148533953212 0.25000000000000 0.96492659400781 79.904 > 85 93 Br 0.07148533953212 0.58333333333333 0.96492659400781 79.904 > 85 94 Br 0.57148533953212 0.58333333333333 0.96492659400781 79.904 > 85 95 Br 0.07148533953212 0.91666666666667 0.96492659400781 79.904 > 85 96 Br 0.57148533953212 0.91666666666667 0.96492659400781 79.904 > 85 97 Ba 0.12371479314127 0.25000000000000 0.30900377567613 137.327 > 97 98 Ba 0.62371479314127 0.25000000000000 0.30900377567613 137.327 > 97 99 Ba 0.12371479314127 0.58333333333333 0.30900377567613 137.327 > 97 100 Ba 0.62371479314127 0.58333333333333 0.30900377567613 137.327 > 97 101 Ba 0.12371479314127 0.91666666666667 0.30900377567613 137.327 > 97 102 Ba 0.62371479314127 0.91666666666667 0.30900377567613 137.327 > 97 103 Ba 0.12371479314127 0.25000000000000 0.80900377567613 137.327 > 97 104 Ba 0.62371479314127 0.25000000000000 0.80900377567613 137.327 > 97 105 Ba 0.12371479314127 0.58333333333333 0.80900377567613 137.327 > 97 106 Ba 0.62371479314127 0.58333333333333 0.80900377567613 137.327 > 97 107 Ba 0.12371479314127 0.91666666666667 0.80900377567613 137.327 > 97 108 Ba 0.62371479314127 0.91666666666667 0.80900377567613 137.327 > 97 109 Ba 0.37628520685873 0.08333333333333 0.19099622432387 137.327 > 109 110 Ba 0.87628520685873 0.08333333333333 0.19099622432387 137.327 > 109 111 Ba 0.37628520685873 0.41666666666667 0.19099622432387 137.327 > 109 112 Ba 0.87628520685873 0.41666666666667 0.19099622432387 137.327 > 109 113 Ba 0.37628520685873 0.75000000000000 0.19099622432387 137.327 > 109 114 Ba 0.87628520685873 0.75000000000000 0.19099622432387 137.327 > 109 115 Ba 0.37628520685873 0.08333333333333 0.69099622432387 137.327 > 109 116 Ba 0.87628520685873 0.08333333333333 0.69099622432387 137.327 > 109 117 Ba 0.37628520685873 0.41666666666667 0.69099622432387 137.327 > 109 118 Ba 0.87628520685873 0.41666666666667 0.69099622432387 137.327 > 109 119 Ba 0.37628520685873 0.75000000000000 0.69099622432387 137.327 > 109 120 Ba 0.87628520685873 0.75000000000000 0.69099622432387 137.327 > 109 121 Ba 0.37371479314127 0.25000000000000 0.44099622432387 137.327 > 121 122 Ba 0.87371479314127 0.25000000000000 0.44099622432387 137.327 > 121 123 Ba 0.37371479314127 0.58333333333333 0.44099622432387 137.327 > 121 124 Ba 0.87371479314127 0.58333333333333 0.44099622432387 137.327 > 121 125 Ba 0.37371479314127 0.91666666666667 0.44099622432387 137.327 > 121 126 Ba 0.87371479314127 0.91666666666667 0.44099622432387 137.327 > 121 127 Ba 0.37371479314127 0.25000000000000 0.94099622432387 137.327 > 121 128 Ba 0.87371479314127 0.25000000000000 0.94099622432387 137.327 > 121 129 Ba 0.37371479314127 0.58333333333333 0.94099622432387 137.327 > 121 130 Ba 0.87371479314127 0.58333333333333 0.94099622432387 137.327 > 121 131 Ba 0.37371479314127 0.91666666666667 0.94099622432387 137.327 > 121 132 Ba 0.87371479314127 0.91666666666667 0.94099622432387 137.327 > 121 133 Ba 0.12628520685873 0.08333333333333 0.05900377567613 137.327 > 133 134 Ba 0.62628520685873 0.08333333333333 0.05900377567613 137.327 > 133 135 Ba 0.12628520685873 0.41666666666667 0.05900377567613 137.327 > 133 136 Ba 0.62628520685873 0.41666666666667 0.05900377567613 137.327 > 133 137 Ba 0.12628520685873 0.75000000000000 0.05900377567613 137.327 > 133 138 Ba 0.62628520685873 0.75000000000000 0.05900377567613 137.327 > 133 139 Ba 0.12628520685873 0.08333333333333 0.55900377567613 137.327 > 133 140 Ba 0.62628520685873 0.08333333333333 0.55900377567613 137.327 > 133 141 Ba 0.12628520685873 0.41666666666667 0.55900377567613 137.327 > 133 142 Ba 0.62628520685873 0.41666666666667 0.55900377567613 137.327 > 133 143 Ba 0.12628520685873 0.75000000000000 0.55900377567613 137.327 > 133 144 Ba 0.62628520685873 0.75000000000000 0.55900377567613 137.327 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8154147 0.0000000 0.0000000 0.0000000 3.8275925 0.0000000 0.0000000 0.0000000 3.8583386 -------------------------- Born effective charges -------------------------- 1 Br -1.3751128 0.0000000 0.0466583 0.0000000 -1.4684435 0.0000000 0.0894839 0.0000000 -1.2573495 2 Br -1.3751128 0.0000000 0.0466583 0.0000000 -1.4684435 0.0000000 0.0894839 0.0000000 -1.2573495 3 Br -1.3751128 0.0000000 -0.0466583 0.0000000 -1.4684435 0.0000000 -0.0894839 0.0000000 -1.2573495 4 Br -1.3751128 0.0000000 -0.0466583 0.0000000 -1.4684435 0.0000000 -0.0894839 0.0000000 -1.2573495 5 Br -1.2516520 0.0000000 0.1034030 0.0000000 -1.2126682 0.0000000 0.1199003 0.0000000 -1.4893940 6 Br -1.2516520 0.0000000 0.1034030 0.0000000 -1.2126682 0.0000000 0.1199003 0.0000000 -1.4893940 7 Br -1.2516520 0.0000000 -0.1034030 0.0000000 -1.2126682 0.0000000 -0.1199003 0.0000000 -1.4893940 8 Br -1.2516520 0.0000000 -0.1034030 0.0000000 -1.2126682 0.0000000 -0.1199003 0.0000000 -1.4893940 9 Ba 2.6267648 0.0000000 -0.0781037 0.0000000 2.6811116 0.0000000 -0.1122976 0.0000000 2.7467435 10 Ba 2.6267648 0.0000000 -0.0781037 0.0000000 2.6811116 0.0000000 -0.1122976 0.0000000 2.7467435 11 Ba 2.6267648 0.0000000 0.0781037 0.0000000 2.6811116 0.0000000 0.1122976 0.0000000 2.7467435 12 Ba 2.6267648 0.0000000 0.0781037 0.0000000 2.6811116 0.0000000 0.1122976 0.0000000 2.7467435 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:22:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:22:42]------------------------- 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 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.190958459999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.923805220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.884719340000000 Atomic positions (fractional): 1 Br 0.02817901347740 0.75000000000000 0.33048466672412 79.904 2 Br 0.97182098652260 0.25000000000000 0.66951533327588 79.904 3 Br 0.52817901347740 0.75000000000000 0.16951533327588 79.904 4 Br 0.47182098652260 0.25000000000000 0.83048466672412 79.904 5 Br 0.35702932093576 0.25000000000000 0.42985318801562 79.904 6 Br 0.64297067906424 0.75000000000000 0.57014681198438 79.904 7 Br 0.85702932093576 0.25000000000000 0.07014681198438 79.904 8 Br 0.14297067906424 0.75000000000000 0.92985318801562 79.904 9 Ba 0.24742958628254 0.75000000000000 0.61800755135227 137.327 10 Ba 0.75257041371746 0.25000000000000 0.38199244864773 137.327 11 Ba 0.74742958628254 0.75000000000000 0.88199244864773 137.327 12 Ba 0.25257041371746 0.25000000000000 0.11800755135227 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.381916919999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.771415660000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.769438680000000 Atomic positions (fractional): 1 Br 0.01408950673870 0.25000000000000 0.16524233336206 79.904 > 1 2 Br 0.51408950673870 0.25000000000000 0.16524233336206 79.904 > 1 3 Br 0.01408950673870 0.58333333333333 0.16524233336206 79.904 > 1 4 Br 0.51408950673870 0.58333333333333 0.16524233336206 79.904 > 1 5 Br 0.01408950673870 0.91666666666667 0.16524233336206 79.904 > 1 6 Br 0.51408950673870 0.91666666666667 0.16524233336206 79.904 > 1 7 Br 0.01408950673870 0.25000000000000 0.66524233336206 79.904 > 1 8 Br 0.51408950673870 0.25000000000000 0.66524233336206 79.904 > 1 9 Br 0.01408950673870 0.58333333333333 0.66524233336206 79.904 > 1 10 Br 0.51408950673870 0.58333333333333 0.66524233336206 79.904 > 1 11 Br 0.01408950673870 0.91666666666667 0.66524233336206 79.904 > 1 12 Br 0.51408950673870 0.91666666666667 0.66524233336206 79.904 > 1 13 Br 0.48591049326130 0.08333333333333 0.33475766663794 79.904 > 13 14 Br 0.98591049326130 0.08333333333333 0.33475766663794 79.904 > 13 15 Br 0.48591049326130 0.41666666666667 0.33475766663794 79.904 > 13 16 Br 0.98591049326130 0.41666666666667 0.33475766663794 79.904 > 13 17 Br 0.48591049326130 0.75000000000000 0.33475766663794 79.904 > 13 18 Br 0.98591049326130 0.75000000000000 0.33475766663794 79.904 > 13 19 Br 0.48591049326130 0.08333333333333 0.83475766663794 79.904 > 13 20 Br 0.98591049326130 0.08333333333333 0.83475766663794 79.904 > 13 21 Br 0.48591049326130 0.41666666666667 0.83475766663794 79.904 > 13 22 Br 0.98591049326130 0.41666666666667 0.83475766663794 79.904 > 13 23 Br 0.48591049326130 0.75000000000000 0.83475766663794 79.904 > 13 24 Br 0.98591049326130 0.75000000000000 0.83475766663794 79.904 > 13 25 Br 0.26408950673870 0.25000000000000 0.08475766663794 79.904 > 25 26 Br 0.76408950673870 0.25000000000000 0.08475766663794 79.904 > 25 27 Br 0.26408950673870 0.58333333333333 0.08475766663794 79.904 > 25 28 Br 0.76408950673870 0.58333333333333 0.08475766663794 79.904 > 25 29 Br 0.26408950673870 0.91666666666667 0.08475766663794 79.904 > 25 30 Br 0.76408950673870 0.91666666666667 0.08475766663794 79.904 > 25 31 Br 0.26408950673870 0.25000000000000 0.58475766663794 79.904 > 25 32 Br 0.76408950673870 0.25000000000000 0.58475766663794 79.904 > 25 33 Br 0.26408950673870 0.58333333333333 0.58475766663794 79.904 > 25 34 Br 0.76408950673870 0.58333333333333 0.58475766663794 79.904 > 25 35 Br 0.26408950673870 0.91666666666667 0.58475766663794 79.904 > 25 36 Br 0.76408950673870 0.91666666666667 0.58475766663794 79.904 > 25 37 Br 0.23591049326130 0.08333333333333 0.41524233336206 79.904 > 37 38 Br 0.73591049326130 0.08333333333333 0.41524233336206 79.904 > 37 39 Br 0.23591049326130 0.41666666666667 0.41524233336206 79.904 > 37 40 Br 0.73591049326130 0.41666666666667 0.41524233336206 79.904 > 37 41 Br 0.23591049326130 0.75000000000000 0.41524233336206 79.904 > 37 42 Br 0.73591049326130 0.75000000000000 0.41524233336206 79.904 > 37 43 Br 0.23591049326130 0.08333333333333 0.91524233336206 79.904 > 37 44 Br 0.73591049326130 0.08333333333333 0.91524233336206 79.904 > 37 45 Br 0.23591049326130 0.41666666666667 0.91524233336206 79.904 > 37 46 Br 0.73591049326130 0.41666666666667 0.91524233336206 79.904 > 37 47 Br 0.23591049326130 0.75000000000000 0.91524233336206 79.904 > 37 48 Br 0.73591049326130 0.75000000000000 0.91524233336206 79.904 > 37 49 Br 0.17851466046788 0.08333333333333 0.21492659400781 79.904 > 49 50 Br 0.67851466046788 0.08333333333333 0.21492659400781 79.904 > 49 51 Br 0.17851466046788 0.41666666666667 0.21492659400781 79.904 > 49 52 Br 0.67851466046788 0.41666666666667 0.21492659400781 79.904 > 49 53 Br 0.17851466046788 0.75000000000000 0.21492659400781 79.904 > 49 54 Br 0.67851466046788 0.75000000000000 0.21492659400781 79.904 > 49 55 Br 0.17851466046788 0.08333333333333 0.71492659400781 79.904 > 49 56 Br 0.67851466046788 0.08333333333333 0.71492659400781 79.904 > 49 57 Br 0.17851466046788 0.41666666666667 0.71492659400781 79.904 > 49 58 Br 0.67851466046788 0.41666666666667 0.71492659400781 79.904 > 49 59 Br 0.17851466046788 0.75000000000000 0.71492659400781 79.904 > 49 60 Br 0.67851466046788 0.75000000000000 0.71492659400781 79.904 > 49 61 Br 0.32148533953212 0.25000000000000 0.28507340599219 79.904 > 61 62 Br 0.82148533953212 0.25000000000000 0.28507340599219 79.904 > 61 63 Br 0.32148533953212 0.58333333333333 0.28507340599219 79.904 > 61 64 Br 0.82148533953212 0.58333333333333 0.28507340599219 79.904 > 61 65 Br 0.32148533953212 0.91666666666667 0.28507340599219 79.904 > 61 66 Br 0.82148533953212 0.91666666666667 0.28507340599219 79.904 > 61 67 Br 0.32148533953212 0.25000000000000 0.78507340599219 79.904 > 61 68 Br 0.82148533953212 0.25000000000000 0.78507340599219 79.904 > 61 69 Br 0.32148533953212 0.58333333333333 0.78507340599219 79.904 > 61 70 Br 0.82148533953212 0.58333333333333 0.78507340599219 79.904 > 61 71 Br 0.32148533953212 0.91666666666667 0.78507340599219 79.904 > 61 72 Br 0.82148533953212 0.91666666666667 0.78507340599219 79.904 > 61 73 Br 0.42851466046788 0.08333333333333 0.03507340599219 79.904 > 73 74 Br 0.92851466046788 0.08333333333333 0.03507340599219 79.904 > 73 75 Br 0.42851466046788 0.41666666666667 0.03507340599219 79.904 > 73 76 Br 0.92851466046788 0.41666666666667 0.03507340599219 79.904 > 73 77 Br 0.42851466046788 0.75000000000000 0.03507340599219 79.904 > 73 78 Br 0.92851466046788 0.75000000000000 0.03507340599219 79.904 > 73 79 Br 0.42851466046788 0.08333333333333 0.53507340599219 79.904 > 73 80 Br 0.92851466046788 0.08333333333333 0.53507340599219 79.904 > 73 81 Br 0.42851466046788 0.41666666666667 0.53507340599219 79.904 > 73 82 Br 0.92851466046788 0.41666666666667 0.53507340599219 79.904 > 73 83 Br 0.42851466046788 0.75000000000000 0.53507340599219 79.904 > 73 84 Br 0.92851466046788 0.75000000000000 0.53507340599219 79.904 > 73 85 Br 0.07148533953212 0.25000000000000 0.46492659400781 79.904 > 85 86 Br 0.57148533953212 0.25000000000000 0.46492659400781 79.904 > 85 87 Br 0.07148533953212 0.58333333333333 0.46492659400781 79.904 > 85 88 Br 0.57148533953212 0.58333333333333 0.46492659400781 79.904 > 85 89 Br 0.07148533953212 0.91666666666667 0.46492659400781 79.904 > 85 90 Br 0.57148533953212 0.91666666666667 0.46492659400781 79.904 > 85 91 Br 0.07148533953212 0.25000000000000 0.96492659400781 79.904 > 85 92 Br 0.57148533953212 0.25000000000000 0.96492659400781 79.904 > 85 93 Br 0.07148533953212 0.58333333333333 0.96492659400781 79.904 > 85 94 Br 0.57148533953212 0.58333333333333 0.96492659400781 79.904 > 85 95 Br 0.07148533953212 0.91666666666667 0.96492659400781 79.904 > 85 96 Br 0.57148533953212 0.91666666666667 0.96492659400781 79.904 > 85 97 Ba 0.12371479314127 0.25000000000000 0.30900377567613 137.327 > 97 98 Ba 0.62371479314127 0.25000000000000 0.30900377567613 137.327 > 97 99 Ba 0.12371479314127 0.58333333333333 0.30900377567613 137.327 > 97 100 Ba 0.62371479314127 0.58333333333333 0.30900377567613 137.327 > 97 101 Ba 0.12371479314127 0.91666666666667 0.30900377567613 137.327 > 97 102 Ba 0.62371479314127 0.91666666666667 0.30900377567613 137.327 > 97 103 Ba 0.12371479314127 0.25000000000000 0.80900377567613 137.327 > 97 104 Ba 0.62371479314127 0.25000000000000 0.80900377567613 137.327 > 97 105 Ba 0.12371479314127 0.58333333333333 0.80900377567613 137.327 > 97 106 Ba 0.62371479314127 0.58333333333333 0.80900377567613 137.327 > 97 107 Ba 0.12371479314127 0.91666666666667 0.80900377567613 137.327 > 97 108 Ba 0.62371479314127 0.91666666666667 0.80900377567613 137.327 > 97 109 Ba 0.37628520685873 0.08333333333333 0.19099622432387 137.327 > 109 110 Ba 0.87628520685873 0.08333333333333 0.19099622432387 137.327 > 109 111 Ba 0.37628520685873 0.41666666666667 0.19099622432387 137.327 > 109 112 Ba 0.87628520685873 0.41666666666667 0.19099622432387 137.327 > 109 113 Ba 0.37628520685873 0.75000000000000 0.19099622432387 137.327 > 109 114 Ba 0.87628520685873 0.75000000000000 0.19099622432387 137.327 > 109 115 Ba 0.37628520685873 0.08333333333333 0.69099622432387 137.327 > 109 116 Ba 0.87628520685873 0.08333333333333 0.69099622432387 137.327 > 109 117 Ba 0.37628520685873 0.41666666666667 0.69099622432387 137.327 > 109 118 Ba 0.87628520685873 0.41666666666667 0.69099622432387 137.327 > 109 119 Ba 0.37628520685873 0.75000000000000 0.69099622432387 137.327 > 109 120 Ba 0.87628520685873 0.75000000000000 0.69099622432387 137.327 > 109 121 Ba 0.37371479314127 0.25000000000000 0.44099622432387 137.327 > 121 122 Ba 0.87371479314127 0.25000000000000 0.44099622432387 137.327 > 121 123 Ba 0.37371479314127 0.58333333333333 0.44099622432387 137.327 > 121 124 Ba 0.87371479314127 0.58333333333333 0.44099622432387 137.327 > 121 125 Ba 0.37371479314127 0.91666666666667 0.44099622432387 137.327 > 121 126 Ba 0.87371479314127 0.91666666666667 0.44099622432387 137.327 > 121 127 Ba 0.37371479314127 0.25000000000000 0.94099622432387 137.327 > 121 128 Ba 0.87371479314127 0.25000000000000 0.94099622432387 137.327 > 121 129 Ba 0.37371479314127 0.58333333333333 0.94099622432387 137.327 > 121 130 Ba 0.87371479314127 0.58333333333333 0.94099622432387 137.327 > 121 131 Ba 0.37371479314127 0.91666666666667 0.94099622432387 137.327 > 121 132 Ba 0.87371479314127 0.91666666666667 0.94099622432387 137.327 > 121 133 Ba 0.12628520685873 0.08333333333333 0.05900377567613 137.327 > 133 134 Ba 0.62628520685873 0.08333333333333 0.05900377567613 137.327 > 133 135 Ba 0.12628520685873 0.41666666666667 0.05900377567613 137.327 > 133 136 Ba 0.62628520685873 0.41666666666667 0.05900377567613 137.327 > 133 137 Ba 0.12628520685873 0.75000000000000 0.05900377567613 137.327 > 133 138 Ba 0.62628520685873 0.75000000000000 0.05900377567613 137.327 > 133 139 Ba 0.12628520685873 0.08333333333333 0.55900377567613 137.327 > 133 140 Ba 0.62628520685873 0.08333333333333 0.55900377567613 137.327 > 133 141 Ba 0.12628520685873 0.41666666666667 0.55900377567613 137.327 > 133 142 Ba 0.62628520685873 0.41666666666667 0.55900377567613 137.327 > 133 143 Ba 0.12628520685873 0.75000000000000 0.55900377567613 137.327 > 133 144 Ba 0.62628520685873 0.75000000000000 0.55900377567613 137.327 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8154147 0.0000000 0.0000000 0.0000000 3.8275925 0.0000000 0.0000000 0.0000000 3.8583386 -------------------------- Born effective charges -------------------------- 1 Br -1.3751128 0.0000000 0.0466583 0.0000000 -1.4684435 0.0000000 0.0894839 0.0000000 -1.2573495 2 Br -1.3751128 0.0000000 0.0466583 0.0000000 -1.4684435 0.0000000 0.0894839 0.0000000 -1.2573495 3 Br -1.3751128 0.0000000 -0.0466583 0.0000000 -1.4684435 0.0000000 -0.0894839 0.0000000 -1.2573495 4 Br -1.3751128 0.0000000 -0.0466583 0.0000000 -1.4684435 0.0000000 -0.0894839 0.0000000 -1.2573495 5 Br -1.2516520 0.0000000 0.1034030 0.0000000 -1.2126682 0.0000000 0.1199003 0.0000000 -1.4893940 6 Br -1.2516520 0.0000000 0.1034030 0.0000000 -1.2126682 0.0000000 0.1199003 0.0000000 -1.4893940 7 Br -1.2516520 0.0000000 -0.1034030 0.0000000 -1.2126682 0.0000000 -0.1199003 0.0000000 -1.4893940 8 Br -1.2516520 0.0000000 -0.1034030 0.0000000 -1.2126682 0.0000000 -0.1199003 0.0000000 -1.4893940 9 Ba 2.6267648 0.0000000 -0.0781037 0.0000000 2.6811116 0.0000000 -0.1122976 0.0000000 2.7467435 10 Ba 2.6267648 0.0000000 -0.0781037 0.0000000 2.6811116 0.0000000 -0.1122976 0.0000000 2.7467435 11 Ba 2.6267648 0.0000000 0.0781037 0.0000000 2.6811116 0.0000000 0.1122976 0.0000000 2.7467435 12 Ba 2.6267648 0.0000000 0.0781037 0.0000000 2.6811116 0.0000000 0.1122976 0.0000000 2.7467435 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 10 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: 0.56, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 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 0.830 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.303 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.486 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.819 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.777 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 0.000) 0.000 3.256 ( 0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.324 ( 0.000 0.000 0.000) 0.000 3.344 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 3.681 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.931 ( 0.000 0.000 0.000) 0.000 3.958 ( 0.000 0.000 0.000) 0.000 3.976 ( 0.000 0.000 0.000) 0.000 4.003 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 14.069 0.000 0.000) 14.069 0.362 ( 17.391 0.000 0.000) 17.391 0.573 ( 27.617 0.000 0.000) 27.617 0.879 ( 4.519 0.000 0.000) 4.519 1.176 ( 1.986 0.000 0.000) 1.986 1.209 ( -7.867 0.000 0.000) 7.867 1.352 ( -3.098 0.000 0.000) 3.098 1.473 ( -3.471 0.000 0.000) 3.471 1.703 ( 1.727 0.000 0.000) 1.727 1.774 ( -3.551 0.000 0.000) 3.551 2.073 ( -3.758 0.000 0.000) 3.758 2.141 ( -0.602 0.000 0.000) 0.602 2.141 ( -0.595 0.000 0.000) 0.595 2.221 ( -11.201 0.000 0.000) 11.201 2.224 ( -2.913 0.000 0.000) 2.913 2.376 ( -6.906 0.000 0.000) 6.906 2.378 ( 0.133 0.000 0.000) 0.133 2.416 ( 0.101 0.000 0.000) 0.101 2.488 ( -9.055 0.000 0.000) 9.055 2.710 ( 7.041 0.000 0.000) 7.041 2.820 ( -8.206 0.000 0.000) 8.206 2.894 ( 6.406 0.000 0.000) 6.406 3.053 ( 0.423 0.000 0.000) 0.423 3.214 ( 2.895 0.000 0.000) 2.895 3.253 ( 3.773 0.000 0.000) 3.773 3.346 ( 1.979 0.000 0.000) 1.979 3.365 ( 1.491 0.000 0.000) 1.491 3.387 ( 1.186 0.000 0.000) 1.186 3.580 ( 13.505 0.000 0.000) 13.505 3.675 ( -0.601 0.000 0.000) 0.601 3.699 ( -0.915 0.000 0.000) 0.915 3.744 ( -2.081 0.000 0.000) 2.081 3.907 ( -2.102 0.000 0.000) 2.102 3.963 ( 0.419 0.000 0.000) 0.419 4.016 ( 1.294 0.000 0.000) 1.294 4.453 ( -3.641 0.000 0.000) 3.641 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 12.725 0.000 0.000) 12.725 0.698 ( 15.328 0.000 0.000) 15.328 0.991 ( 5.271 0.000 0.000) 5.271 1.005 ( -6.079 0.000 0.000) 6.079 1.130 ( 20.776 0.000 0.000) 20.776 1.241 ( 4.575 0.000 0.000) 4.575 1.258 ( -5.468 0.000 0.000) 5.468 1.372 ( -6.201 0.000 0.000) 6.201 1.598 ( -8.397 0.000 0.000) 8.397 1.787 ( 2.392 0.000 0.000) 2.392 1.921 ( -10.205 0.000 0.000) 10.205 2.031 ( -9.067 0.000 0.000) 9.067 2.130 ( -0.379 0.000 0.000) 0.379 2.133 ( 0.251 0.000 0.000) 0.251 2.165 ( -2.472 0.000 0.000) 2.472 2.292 ( -9.053 0.000 0.000) 9.053 2.315 ( 1.032 0.000 0.000) 1.032 2.384 ( 0.453 0.000 0.000) 0.453 2.411 ( -0.578 0.000 0.000) 0.578 2.573 ( -11.448 0.000 0.000) 11.448 2.831 ( 4.950 0.000 0.000) 4.950 2.956 ( -0.090 0.000 0.000) 0.090 3.170 ( 6.802 0.000 0.000) 6.802 3.279 ( 2.156 0.000 0.000) 2.156 3.344 ( 4.645 0.000 0.000) 4.645 3.392 ( 2.242 0.000 0.000) 2.242 3.413 ( 2.761 0.000 0.000) 2.761 3.414 ( 1.185 0.000 0.000) 1.185 3.661 ( -0.629 0.000 0.000) 0.629 3.675 ( -1.249 0.000 0.000) 1.249 3.695 ( -2.028 0.000 0.000) 2.028 3.761 ( 0.886 0.000 0.000) 0.886 3.895 ( 3.769 0.000 0.000) 3.769 3.972 ( 0.335 0.000 0.000) 0.335 4.063 ( 3.896 0.000 0.000) 3.896 4.346 ( -6.656 0.000 0.000) 6.656 ======================= Grid point 3 (4/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -10.866 0.000 0.000) 10.866 0.806 ( 10.866 0.000 0.000) 10.866 0.964 ( -9.538 0.000 0.000) 9.538 0.964 ( 9.538 0.000 0.000) 9.538 1.242 ( -5.260 0.000 0.000) 5.260 1.242 ( 5.260 0.000 0.000) 5.260 1.357 ( -5.414 0.000 0.000) 5.414 1.357 ( 5.414 0.000 0.000) 5.414 1.644 ( -17.023 0.000 0.000) 17.023 1.644 ( 17.023 0.000 0.000) 17.023 1.857 ( -5.623 0.000 0.000) 5.623 1.857 ( 5.623 0.000 0.000) 5.623 2.132 ( -0.758 0.000 0.000) 0.758 2.132 ( 0.758 0.000 0.000) 0.758 2.167 ( -3.419 0.000 0.000) 3.419 2.167 ( 3.419 0.000 0.000) 3.419 2.394 ( -6.349 0.000 0.000) 6.349 2.394 ( 6.349 0.000 0.000) 6.349 2.396 ( -0.763 0.000 0.000) 0.763 2.396 ( 0.763 0.000 0.000) 0.763 2.916 ( -3.353 0.000 0.000) 3.353 2.916 ( 3.353 0.000 0.000) 3.353 3.273 ( -2.792 0.000 0.000) 2.792 3.273 ( 2.792 0.000 0.000) 2.792 3.423 ( -0.515 0.000 0.000) 0.515 3.423 ( 0.515 0.000 0.000) 0.515 3.424 ( -2.421 0.000 0.000) 2.421 3.424 ( 2.421 0.000 0.000) 2.421 3.657 ( -0.394 0.000 0.000) 0.394 3.657 ( 0.394 0.000 0.000) 0.394 3.704 ( -3.130 0.000 0.000) 3.130 3.704 ( 3.130 0.000 0.000) 3.130 3.965 ( -1.454 0.000 0.000) 1.454 3.965 ( 1.454 0.000 0.000) 1.454 4.192 ( -7.973 0.000 0.000) 7.973 4.192 ( 7.973 0.000 0.000) 7.973 ======================= Grid point 7 (5/72) ======================= q-point: ( 0.00 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( 0.000 12.131 0.000) 12.131 0.360 ( 0.000 17.288 0.000) 17.288 0.546 ( 0.000 25.499 0.000) 25.499 0.884 ( 0.000 5.020 0.000) 5.020 1.160 ( 0.000 0.892 0.000) 0.892 1.345 ( 0.000 4.359 0.000) 4.359 1.369 ( 0.000 -3.295 0.000) 3.295 1.504 ( 0.000 10.710 0.000) 10.710 1.749 ( 0.000 14.501 0.000) 14.501 1.825 ( 0.000 0.580 0.000) 0.580 2.019 ( 0.000 -7.547 0.000) 7.547 2.099 ( 0.000 -3.874 0.000) 3.874 2.123 ( 0.000 -2.550 0.000) 2.550 2.253 ( 0.000 -1.086 0.000) 1.086 2.362 ( 0.000 -3.908 0.000) 3.908 2.384 ( 0.000 -2.679 0.000) 2.679 2.488 ( 0.000 -0.998 0.000) 0.998 2.566 ( 0.000 -2.763 0.000) 2.763 2.606 ( 0.000 0.219 0.000) 0.219 2.687 ( 0.000 0.300 0.000) 0.300 2.787 ( 0.000 1.257 0.000) 1.257 2.824 ( 0.000 0.693 0.000) 0.693 2.830 ( 0.000 -3.073 0.000) 3.073 3.173 ( 0.000 -1.627 0.000) 1.627 3.196 ( 0.000 -4.796 0.000) 4.796 3.280 ( 0.000 -1.969 0.000) 1.969 3.319 ( 0.000 -2.576 0.000) 2.576 3.341 ( 0.000 -1.084 0.000) 1.084 3.391 ( 0.000 5.254 0.000) 5.254 3.700 ( 0.000 -0.605 0.000) 0.605 3.719 ( 0.000 2.909 0.000) 2.909 3.899 ( 0.000 -2.965 0.000) 2.965 3.950 ( 0.000 -2.399 0.000) 2.399 3.962 ( 0.000 0.315 0.000) 0.315 3.992 ( 0.000 -1.060 0.000) 1.060 4.466 ( 0.000 -2.466 0.000) 2.466 ======================= Grid point 8 (6/72) ======================= q-point: ( 0.17 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 10.772 7.175 0.000) 12.943 0.386 ( 9.262 8.501 0.000) 12.572 0.830 ( 19.054 16.617 0.000) 25.282 0.920 ( 3.164 3.599 0.000) 4.792 1.182 ( -7.438 0.519 0.000) 7.457 1.185 ( 2.517 1.696 0.000) 3.035 1.469 ( -3.362 10.026 0.000) 10.575 1.475 ( 0.538 0.555 0.000) 0.773 1.689 ( -3.874 0.992 0.000) 3.999 1.846 ( 0.346 8.087 0.000) 8.095 1.989 ( -3.944 -7.616 0.000) 8.577 2.082 ( -0.100 -3.034 0.000) 3.036 2.151 ( 1.253 0.035 0.000) 1.253 2.165 ( -6.907 -2.603 0.000) 7.381 2.226 ( -7.685 -2.347 0.000) 8.035 2.373 ( -6.681 -0.031 0.000) 6.681 2.411 ( 1.255 -0.239 0.000) 1.277 2.521 ( -4.343 1.539 0.000) 4.608 2.557 ( -5.165 9.016 0.000) 10.391 2.685 ( 4.166 -1.738 0.000) 4.514 2.804 ( -6.511 -1.450 0.000) 6.670 2.873 ( 4.200 -2.929 0.000) 5.120 2.978 ( 7.039 -10.868 0.000) 12.949 3.038 ( -1.381 -1.443 0.000) 1.997 3.227 ( 4.464 -1.427 0.000) 4.687 3.321 ( 2.179 -1.935 0.000) 2.914 3.403 ( 2.113 3.306 0.000) 3.923 3.419 ( 4.160 -2.313 0.000) 4.760 3.487 ( 8.924 -5.384 0.000) 10.422 3.690 ( -1.098 -0.292 0.000) 1.136 3.730 ( 1.293 2.623 0.000) 2.925 3.856 ( -5.930 3.329 0.000) 6.801 3.888 ( -0.752 -1.606 0.000) 1.773 3.967 ( 0.166 0.216 0.000) 0.273 4.003 ( 1.160 -1.232 0.000) 1.692 4.417 ( -4.036 -2.770 0.000) 4.895 ======================= Grid point 9 (7/72) ======================= q-point: ( 0.33 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 11.126 3.287 0.000) 11.602 0.655 ( 14.585 -1.686 0.000) 14.682 0.984 ( 2.014 -0.648 0.000) 2.116 0.985 ( -7.111 -0.956 0.000) 7.175 1.253 ( 2.616 3.339 0.000) 4.242 1.258 ( 15.466 8.241 0.000) 17.524 1.386 ( -2.711 8.830 0.000) 9.237 1.407 ( -4.095 4.911 0.000) 6.394 1.612 ( -4.052 -0.076 0.000) 4.053 1.830 ( -1.132 6.156 0.000) 6.259 1.852 ( -7.837 -6.071 0.000) 9.914 2.004 ( -8.741 -2.011 0.000) 8.969 2.102 ( 2.297 -1.286 0.000) 2.632 2.148 ( -0.906 -0.196 0.000) 0.927 2.163 ( -0.144 2.327 0.000) 2.331 2.313 ( 1.038 0.978 0.000) 1.427 2.369 ( -7.686 5.696 0.000) 9.566 2.434 ( -1.919 1.646 0.000) 2.528 2.488 ( -1.881 6.974 0.000) 7.224 2.595 ( -9.644 1.711 0.000) 9.795 2.761 ( 3.637 -5.836 0.000) 6.876 2.890 ( -1.641 -6.805 0.000) 7.000 3.106 ( 4.923 -8.810 0.000) 10.092 3.117 ( 4.682 -4.686 0.000) 6.624 3.325 ( 4.756 -1.256 0.000) 4.919 3.389 ( 3.301 -2.203 0.000) 3.968 3.457 ( 3.394 4.610 0.000) 5.725 3.485 ( 2.670 -0.946 0.000) 2.832 3.592 ( 1.418 -6.066 0.000) 6.229 3.649 ( -3.195 0.422 0.000) 3.223 3.750 ( -0.632 -1.222 0.000) 1.376 3.758 ( -3.303 3.178 0.000) 4.583 3.907 ( 3.092 0.836 0.000) 3.203 3.969 ( -0.045 -0.297 0.000) 0.300 4.049 ( 3.846 -1.329 0.000) 4.069 4.311 ( -6.340 -2.987 0.000) 7.008 ======================= Grid point 10 (8/72) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -8.191 -0.790 0.000) 8.229 0.801 ( 8.191 -0.790 0.000) 8.229 0.929 ( -8.139 -1.512 0.000) 8.278 0.929 ( 8.139 -1.512 0.000) 8.278 1.267 ( -2.855 1.959 0.000) 3.462 1.267 ( 2.855 1.959 0.000) 3.462 1.446 ( -4.928 6.505 0.000) 8.161 1.446 ( 4.928 6.505 0.000) 8.161 1.671 ( -11.419 2.013 0.000) 11.595 1.671 ( 11.419 2.013 0.000) 11.595 1.848 ( -4.289 0.661 0.000) 4.340 1.848 ( 4.289 0.661 0.000) 4.340 2.148 ( -0.346 1.616 0.000) 1.653 2.148 ( 0.346 1.616 0.000) 1.653 2.199 ( -6.786 3.303 0.000) 7.547 2.199 ( 6.786 3.303 0.000) 7.547 2.377 ( -4.008 1.218 0.000) 4.189 2.377 ( 4.008 1.218 0.000) 4.189 2.482 ( -1.696 4.620 0.000) 4.922 2.482 ( 1.696 4.620 0.000) 4.922 2.834 ( -3.428 -7.256 0.000) 8.025 2.834 ( 3.428 -7.256 0.000) 8.025 3.162 ( -0.420 -7.108 0.000) 7.120 3.162 ( 0.420 -7.108 0.000) 7.120 3.402 ( -2.151 -1.864 0.000) 2.846 3.402 ( 2.151 -1.864 0.000) 2.846 3.527 ( -1.355 5.552 0.000) 5.715 3.527 ( 1.355 5.552 0.000) 5.715 3.585 ( -0.276 -5.438 0.000) 5.445 3.585 ( 0.276 -5.438 0.000) 5.445 3.729 ( -0.255 0.854 0.000) 0.891 3.729 ( 0.255 0.854 0.000) 0.891 3.958 ( -1.308 -0.616 0.000) 1.446 3.958 ( 1.308 -0.616 0.000) 1.446 4.168 ( -7.222 -2.087 0.000) 7.517 4.168 ( 7.222 -2.087 0.000) 7.517 ======================= Grid point 14 (9/72) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 0.000 13.119 0.000) 13.119 0.694 ( 0.000 15.414 0.000) 15.414 0.992 ( 0.000 17.109 0.000) 17.109 1.016 ( 0.000 7.501 0.000) 7.501 1.205 ( 0.000 3.603 0.000) 3.603 1.349 ( 0.000 0.925 0.000) 0.925 1.505 ( 0.000 11.953 0.000) 11.953 1.768 ( 0.000 14.283 0.000) 14.283 1.833 ( 0.000 -10.094 0.000) 10.094 1.842 ( 0.000 1.044 0.000) 1.044 1.949 ( 0.000 -0.550 0.000) 0.550 2.045 ( 0.000 -4.777 0.000) 4.777 2.132 ( 0.000 12.481 0.000) 12.481 2.200 ( 0.000 -4.168 0.000) 4.168 2.250 ( 0.000 -6.726 0.000) 6.726 2.309 ( 0.000 -4.596 0.000) 4.596 2.472 ( 0.000 -0.258 0.000) 0.258 2.481 ( 0.000 -5.061 0.000) 5.061 2.602 ( 0.000 -1.474 0.000) 1.474 2.658 ( 0.000 -3.039 0.000) 3.039 2.742 ( 0.000 -5.419 0.000) 5.419 2.822 ( 0.000 -1.317 0.000) 1.317 2.827 ( 0.000 2.010 0.000) 2.010 3.111 ( 0.000 -2.555 0.000) 2.555 3.150 ( 0.000 -0.529 0.000) 0.529 3.236 ( 0.000 -2.154 0.000) 2.154 3.241 ( 0.000 -4.588 0.000) 4.588 3.304 ( 0.000 -2.580 0.000) 2.580 3.505 ( 0.000 5.507 0.000) 5.507 3.693 ( 0.000 -0.134 0.000) 0.134 3.771 ( 0.000 1.819 0.000) 1.819 3.820 ( 0.000 -4.489 0.000) 4.489 3.891 ( 0.000 -2.969 0.000) 2.969 3.961 ( 0.000 -1.896 0.000) 1.896 3.969 ( 0.000 0.338 0.000) 0.338 4.390 ( 0.000 -5.035 0.000) 5.035 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 5.959 10.608 0.000) 12.168 0.639 ( -1.820 14.006 0.000) 14.124 1.006 ( -0.903 4.739 0.000) 4.824 1.089 ( 2.761 8.352 0.000) 8.796 1.254 ( 4.288 4.615 0.000) 6.300 1.275 ( -0.806 6.456 0.000) 6.506 1.564 ( 3.093 9.380 0.000) 9.877 1.697 ( -8.905 -0.339 0.000) 8.912 1.698 ( -5.232 10.641 0.000) 11.858 1.808 ( -4.782 -8.959 0.000) 10.155 1.980 ( 2.201 1.769 0.000) 2.824 2.102 ( 1.943 0.067 0.000) 1.944 2.104 ( -6.212 -2.922 0.000) 6.865 2.173 ( -3.184 -2.298 0.000) 3.927 2.177 ( 3.016 9.405 0.000) 9.877 2.361 ( 3.577 -5.170 0.000) 6.287 2.371 ( -5.322 0.098 0.000) 5.323 2.527 ( 1.237 -1.139 0.000) 1.682 2.652 ( 2.438 -2.090 0.000) 3.211 2.676 ( -1.256 2.825 0.000) 3.091 2.741 ( -0.097 -7.519 0.000) 7.520 2.771 ( -4.897 -1.499 0.000) 5.121 2.871 ( 4.123 -2.626 0.000) 4.888 3.008 ( -4.189 -0.844 0.000) 4.273 3.213 ( 4.479 0.004 0.000) 4.479 3.253 ( 1.698 -4.834 0.000) 5.123 3.319 ( 4.793 -7.082 0.000) 8.552 3.344 ( 2.924 -4.284 0.000) 5.187 3.529 ( 2.190 5.119 0.000) 5.568 3.689 ( -0.463 0.057 0.000) 0.467 3.740 ( -1.884 -1.722 0.000) 2.552 3.861 ( -0.342 -1.210 0.000) 1.258 3.861 ( 0.537 -1.102 0.000) 1.226 3.968 ( -0.197 -0.030 0.000) 0.200 3.968 ( 0.861 -2.088 0.000) 2.258 4.345 ( -4.056 -4.511 0.000) 6.066 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 4.942 3.928 0.000) 6.313 0.688 ( 5.798 4.644 0.000) 7.429 0.989 ( -0.497 2.231 0.000) 2.286 1.016 ( -4.878 4.121 0.000) 6.386 1.338 ( 1.982 4.062 0.000) 4.520 1.341 ( 0.201 1.877 0.000) 1.888 1.545 ( -7.692 3.339 0.000) 8.385 1.550 ( -2.293 1.929 0.000) 2.997 1.638 ( 3.302 7.076 0.000) 7.809 1.730 ( -0.660 -2.614 0.000) 2.696 1.987 ( -5.128 0.823 0.000) 5.193 2.012 ( -2.057 10.152 0.000) 10.358 2.128 ( 3.935 3.912 0.000) 5.548 2.166 ( 1.290 1.585 0.000) 2.044 2.186 ( 0.002 -0.608 0.000) 0.608 2.367 ( 3.383 4.653 0.000) 5.753 2.422 ( 2.241 -2.555 0.000) 3.398 2.501 ( -5.589 5.393 0.000) 7.767 2.615 ( -3.824 5.357 0.000) 6.582 2.621 ( -6.502 0.438 0.000) 6.517 2.657 ( -0.990 -2.877 0.000) 3.042 2.722 ( -1.805 -7.907 0.000) 8.110 2.960 ( 3.912 -6.876 0.000) 7.911 3.006 ( 1.828 -5.380 0.000) 5.682 3.303 ( 3.861 -0.961 0.000) 3.978 3.312 ( 3.600 -5.866 0.000) 6.883 3.391 ( 1.363 -5.900 0.000) 6.056 3.396 ( 2.533 -10.049 0.000) 10.364 3.580 ( 2.509 4.459 0.000) 5.117 3.672 ( -1.283 0.984 0.000) 1.617 3.714 ( -0.381 -2.081 0.000) 2.116 3.793 ( -3.585 0.410 0.000) 3.608 3.914 ( 1.888 -0.428 0.000) 1.936 3.959 ( -0.692 -0.704 0.000) 0.987 4.012 ( 3.855 -2.178 0.000) 4.428 4.241 ( -5.876 -3.864 0.000) 7.033 ======================= Grid point 17 (12/72) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -0.214 -2.950 0.000) 2.957 0.752 ( 0.214 -2.950 0.000) 2.957 0.979 ( -0.771 5.936 0.000) 5.986 0.979 ( 0.771 5.936 0.000) 5.986 1.304 ( -0.471 1.632 0.000) 1.699 1.304 ( 0.471 1.632 0.000) 1.699 1.516 ( -2.064 -0.871 0.000) 2.240 1.516 ( 2.064 -0.871 0.000) 2.240 1.721 ( -2.623 3.977 0.000) 4.764 1.721 ( 2.623 3.977 0.000) 4.764 1.937 ( -1.689 7.149 0.000) 7.346 1.937 ( 1.689 7.149 0.000) 7.346 2.188 ( -0.424 0.855 0.000) 0.955 2.188 ( 0.424 0.855 0.000) 0.955 2.301 ( -11.115 7.176 0.000) 13.230 2.301 ( 11.115 7.176 0.000) 13.230 2.433 ( -1.898 3.882 0.000) 4.321 2.433 ( 1.898 3.882 0.000) 4.321 2.558 ( -0.578 2.536 0.000) 2.601 2.558 ( 0.578 2.536 0.000) 2.601 2.677 ( -2.168 -6.650 0.000) 6.994 2.677 ( 2.168 -6.650 0.000) 6.994 3.015 ( -1.250 -7.345 0.000) 7.451 3.015 ( 1.250 -7.345 0.000) 7.451 3.355 ( -0.620 -2.912 0.000) 2.978 3.355 ( 0.620 -2.912 0.000) 2.978 3.409 ( -0.892 -10.065 0.000) 10.104 3.409 ( 0.892 -10.065 0.000) 10.104 3.632 ( -2.563 3.306 0.000) 4.183 3.632 ( 2.563 3.306 0.000) 4.183 3.732 ( -2.091 -0.147 0.000) 2.096 3.732 ( 2.091 -0.147 0.000) 2.096 3.941 ( -1.036 -1.132 0.000) 1.535 3.941 ( 1.036 -1.132 0.000) 1.535 4.117 ( -5.990 -2.887 0.000) 6.650 4.117 ( 5.990 -2.887 0.000) 6.650 ======================= Grid point 21 (13/72) ======================= q-point: ( 0.00 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 0.000 11.976 0.000) 11.976 0.979 ( 0.000 12.651 0.000) 12.651 1.165 ( 0.000 6.343 0.000) 6.343 1.242 ( 0.000 8.881 0.000) 8.881 1.306 ( 0.000 6.126 0.000) 6.126 1.392 ( 0.000 2.912 0.000) 2.912 1.636 ( 0.000 -8.551 0.000) 8.551 1.741 ( 0.000 4.965 0.000) 4.965 1.834 ( 0.000 -2.652 0.000) 2.652 1.915 ( 0.000 -0.706 0.000) 0.706 2.037 ( 0.000 8.121 0.000) 8.121 2.039 ( 0.000 9.986 0.000) 9.986 2.095 ( 0.000 -5.694 0.000) 5.694 2.120 ( 0.000 -2.343 0.000) 2.343 2.205 ( 0.000 -5.293 0.000) 5.293 2.360 ( 0.000 -6.891 0.000) 6.891 2.370 ( 0.000 5.888 0.000) 5.888 2.481 ( 0.000 0.792 0.000) 0.792 2.540 ( 0.000 -4.166 0.000) 4.166 2.602 ( 0.000 0.349 0.000) 0.349 2.620 ( 0.000 -6.034 0.000) 6.034 2.779 ( 0.000 -2.011 0.000) 2.011 2.834 ( 0.000 -1.958 0.000) 1.958 3.102 ( 0.000 1.203 0.000) 1.203 3.137 ( 0.000 -2.048 0.000) 2.048 3.166 ( 0.000 -2.210 0.000) 2.210 3.203 ( 0.000 -0.352 0.000) 0.352 3.237 ( 0.000 -3.945 0.000) 3.945 3.600 ( 0.000 3.317 0.000) 3.317 3.684 ( 0.000 -0.643 0.000) 0.643 3.742 ( 0.000 -2.148 0.000) 2.148 3.784 ( 0.000 -0.572 0.000) 0.572 3.857 ( 0.000 0.125 0.000) 0.125 3.918 ( 0.000 -2.317 0.000) 2.317 3.972 ( 0.000 -0.159 0.000) 0.159 4.261 ( 0.000 -7.631 0.000) 7.631 ======================= Grid point 22 (14/72) ======================= q-point: ( 0.17 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 1.404 9.792 0.000) 9.893 0.907 ( -5.581 11.848 0.000) 13.097 1.120 ( -3.198 6.527 0.000) 7.268 1.230 ( -4.699 6.005 0.000) 7.625 1.340 ( 2.887 2.966 0.000) 4.139 1.368 ( 0.834 3.351 0.000) 3.453 1.614 ( -3.396 -8.077 0.000) 8.762 1.679 ( -7.326 -1.281 0.000) 7.437 1.761 ( 0.413 6.023 0.000) 6.037 1.876 ( -8.763 4.951 0.000) 10.065 2.041 ( 5.660 -1.976 0.000) 5.995 2.072 ( -2.390 -1.478 0.000) 2.810 2.099 ( 5.629 11.063 0.000) 12.412 2.161 ( 1.819 2.204 0.000) 2.858 2.227 ( 3.661 -6.818 0.000) 7.739 2.372 ( -5.775 -0.074 0.000) 5.775 2.399 ( 0.505 5.921 0.000) 5.942 2.464 ( 5.108 -4.666 0.000) 6.918 2.581 ( 3.856 -4.984 0.000) 6.302 2.623 ( 0.826 -2.364 0.000) 2.504 2.669 ( 4.031 -2.497 0.000) 4.742 2.746 ( -3.076 -0.670 0.000) 3.148 2.832 ( -1.234 -1.531 0.000) 1.967 3.023 ( -4.964 2.049 0.000) 5.370 3.155 ( -0.554 -3.998 0.000) 4.037 3.180 ( 1.390 -5.386 0.000) 5.562 3.227 ( 2.483 0.171 0.000) 2.489 3.255 ( 1.573 -4.544 0.000) 4.809 3.623 ( 2.039 3.520 0.000) 4.068 3.683 ( -0.098 -0.457 0.000) 0.467 3.692 ( -2.541 -1.763 0.000) 3.092 3.841 ( -1.544 0.195 0.000) 1.556 3.841 ( 3.295 -1.425 0.000) 3.590 3.922 ( 0.606 -2.416 0.000) 2.491 3.965 ( -0.728 -0.367 0.000) 0.815 4.229 ( -3.020 -6.930 0.000) 7.560 ======================= Grid point 23 (15/72) ======================= q-point: ( 0.33 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -2.199 3.212 0.000) 3.893 0.794 ( -4.945 6.824 0.000) 8.428 1.094 ( 1.095 7.168 0.000) 7.251 1.114 ( -3.803 3.909 0.000) 5.454 1.384 ( -1.286 2.719 0.000) 3.008 1.406 ( 2.925 2.292 0.000) 3.716 1.454 ( -9.324 -7.073 0.000) 11.703 1.555 ( -4.420 1.175 0.000) 4.574 1.781 ( 1.463 5.308 0.000) 5.506 1.819 ( 1.159 7.171 0.000) 7.264 2.029 ( -0.846 2.701 0.000) 2.831 2.111 ( 2.035 -3.869 0.000) 4.372 2.168 ( -0.587 -2.979 0.000) 3.037 2.213 ( -6.729 5.742 0.000) 8.846 2.267 ( 8.802 9.897 0.000) 13.245 2.351 ( 7.640 -2.206 0.000) 7.952 2.454 ( 3.487 0.781 0.000) 3.573 2.531 ( 2.302 -3.740 0.000) 4.392 2.627 ( -0.884 -0.212 0.000) 0.909 2.632 ( -0.625 0.711 0.000) 0.946 2.655 ( -5.991 2.574 0.000) 6.520 2.712 ( -4.244 4.190 0.000) 5.964 2.800 ( 2.662 -8.470 0.000) 8.878 2.941 ( -2.621 -0.266 0.000) 2.634 3.163 ( 1.193 -7.425 0.000) 7.520 3.190 ( -0.028 -9.036 0.000) 9.036 3.282 ( 2.165 -1.248 0.000) 2.499 3.288 ( 1.376 -4.614 0.000) 4.815 3.652 ( 0.065 1.473 0.000) 1.474 3.679 ( -0.388 -0.073 0.000) 0.395 3.684 ( 2.454 0.399 0.000) 2.486 3.798 ( -2.559 0.553 0.000) 2.618 3.889 ( 1.276 -1.871 0.000) 2.265 3.942 ( -1.438 -0.931 0.000) 1.712 3.961 ( 3.448 -2.891 0.000) 4.499 4.147 ( -4.735 -5.465 0.000) 7.231 ======================= Grid point 24 (16/72) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -0.577 1.412 0.000) 1.526 0.731 ( 0.577 1.412 0.000) 1.526 1.104 ( -1.285 4.138 0.000) 4.333 1.104 ( 1.285 4.138 0.000) 4.333 1.339 ( -0.418 2.199 0.000) 2.239 1.339 ( 0.418 2.199 0.000) 2.239 1.482 ( -3.485 -0.027 0.000) 3.485 1.482 ( 3.485 -0.027 0.000) 3.485 1.818 ( -1.682 5.078 0.000) 5.349 1.818 ( 1.682 5.078 0.000) 5.349 2.076 ( -5.337 5.389 0.000) 7.585 2.076 ( 5.337 5.389 0.000) 7.585 2.146 ( -1.467 -4.374 0.000) 4.614 2.146 ( 1.467 -4.374 0.000) 4.614 2.462 ( -6.419 5.402 0.000) 8.390 2.462 ( 6.419 5.402 0.000) 8.390 2.508 ( -0.706 4.031 0.000) 4.092 2.508 ( 0.706 4.031 0.000) 4.092 2.580 ( -3.747 -3.217 0.000) 4.939 2.580 ( 3.747 -3.217 0.000) 4.939 2.607 ( -0.737 2.548 0.000) 2.653 2.607 ( 0.737 2.548 0.000) 2.653 2.886 ( -3.714 -4.278 0.000) 5.666 2.886 ( 3.714 -4.278 0.000) 5.666 3.184 ( -0.618 -9.911 0.000) 9.930 3.184 ( 0.618 -9.911 0.000) 9.930 3.303 ( -0.009 -3.151 0.000) 3.151 3.303 ( 0.009 -3.151 0.000) 3.151 3.664 ( -0.942 0.346 0.000) 1.003 3.664 ( 0.942 0.346 0.000) 1.003 3.741 ( -2.908 1.108 0.000) 3.112 3.741 ( 2.908 1.108 0.000) 3.112 3.912 ( -1.317 -1.588 0.000) 2.063 3.912 ( 1.317 -1.588 0.000) 2.063 4.048 ( -4.810 -4.024 0.000) 6.271 4.048 ( 4.810 -4.024 0.000) 6.271 ======================= Grid point 28 (17/72) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 0.000 9.539 0.000) 9.539 1.212 ( 0.000 10.545 0.000) 10.545 1.227 ( 0.000 -1.289 0.000) 1.289 1.387 ( 0.000 5.469 0.000) 5.469 1.437 ( 0.000 6.053 0.000) 6.053 1.449 ( 0.000 2.224 0.000) 2.224 1.525 ( 0.000 -1.683 0.000) 1.683 1.629 ( 0.000 -9.593 0.000) 9.593 1.858 ( 0.000 2.531 0.000) 2.531 1.927 ( 0.000 1.067 0.000) 1.067 1.971 ( 0.000 -4.286 0.000) 4.286 1.988 ( 0.000 -4.394 0.000) 4.394 2.105 ( 0.000 -3.371 0.000) 3.371 2.208 ( 0.000 -7.473 0.000) 7.473 2.284 ( 0.000 7.693 0.000) 7.693 2.337 ( 0.000 -4.268 0.000) 4.268 2.355 ( 0.000 15.357 0.000) 15.357 2.436 ( 0.000 -4.653 0.000) 4.653 2.456 ( 0.000 -3.738 0.000) 3.738 2.580 ( 0.000 3.001 0.000) 3.001 2.689 ( 0.000 2.942 0.000) 2.942 2.761 ( 0.000 -3.674 0.000) 3.674 2.780 ( 0.000 2.846 0.000) 2.846 3.044 ( 0.000 -6.560 0.000) 6.560 3.122 ( 0.000 -3.116 0.000) 3.116 3.141 ( 0.000 2.337 0.000) 2.337 3.150 ( 0.000 -4.305 0.000) 4.305 3.210 ( 0.000 -0.063 0.000) 0.063 3.635 ( 0.000 1.373 0.000) 1.373 3.716 ( 0.000 4.985 0.000) 4.985 3.749 ( 0.000 -2.747 0.000) 2.747 3.757 ( 0.000 2.712 0.000) 2.712 3.869 ( 0.000 -2.440 0.000) 2.440 3.886 ( 0.000 2.134 0.000) 2.134 3.960 ( 0.000 -1.058 0.000) 1.058 4.083 ( 0.000 -9.753 0.000) 9.753 ======================= Grid point 29 (18/72) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -2.521 8.392 0.000) 8.763 1.116 ( -7.870 8.792 0.000) 11.800 1.223 ( -1.421 0.089 0.000) 1.424 1.308 ( -9.291 0.846 0.000) 9.330 1.367 ( -2.289 2.192 0.000) 3.170 1.439 ( 1.659 4.058 0.000) 4.384 1.505 ( -3.509 -2.471 0.000) 4.292 1.626 ( -0.601 -4.198 0.000) 4.240 1.846 ( 0.729 4.778 0.000) 4.833 1.956 ( -0.039 3.256 0.000) 3.256 2.023 ( 4.981 0.111 0.000) 4.982 2.026 ( 2.313 -1.956 0.000) 3.029 2.077 ( -0.391 -5.074 0.000) 5.089 2.224 ( 1.017 -1.427 0.000) 1.752 2.301 ( -1.976 -4.521 0.000) 4.934 2.366 ( -3.387 -4.758 0.000) 5.840 2.383 ( 6.498 -1.316 0.000) 6.630 2.407 ( 2.820 13.700 0.000) 13.987 2.474 ( 2.348 -4.666 0.000) 5.223 2.626 ( 3.689 1.858 0.000) 4.131 2.696 ( 0.328 2.354 0.000) 2.377 2.770 ( -0.993 3.530 0.000) 3.667 2.786 ( 1.059 -2.612 0.000) 2.818 3.017 ( -2.629 -4.993 0.000) 5.643 3.087 ( -2.656 -2.987 0.000) 3.997 3.126 ( -1.383 1.923 0.000) 2.369 3.160 ( 0.962 -4.784 0.000) 4.880 3.225 ( 1.208 -0.933 0.000) 1.526 3.649 ( 0.993 0.810 0.000) 1.282 3.708 ( -1.267 1.309 0.000) 1.822 3.711 ( -0.423 4.287 0.000) 4.308 3.808 ( 2.504 -1.190 0.000) 2.772 3.864 ( -1.991 1.499 0.000) 2.492 3.872 ( 0.430 -2.458 0.000) 2.495 3.951 ( -0.915 -0.983 0.000) 1.342 4.068 ( -1.500 -8.625 0.000) 8.755 ======================= Grid point 30 (19/72) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( -5.495 6.076 0.000) 8.192 0.935 ( -8.935 6.669 0.000) 11.150 1.132 ( -6.317 -1.976 0.000) 6.619 1.159 ( -4.802 -4.588 0.000) 6.642 1.367 ( 1.813 3.319 0.000) 3.782 1.456 ( -0.427 4.358 0.000) 4.379 1.473 ( 1.631 2.321 0.000) 2.837 1.597 ( -2.349 0.973 0.000) 2.543 1.880 ( 2.185 5.800 0.000) 6.198 1.952 ( -0.769 5.282 0.000) 5.338 2.066 ( 0.012 0.358 0.000) 0.359 2.067 ( 0.666 -2.331 0.000) 2.424 2.087 ( 1.746 0.371 0.000) 1.785 2.227 ( -4.905 -2.783 0.000) 5.640 2.287 ( 5.218 -5.922 0.000) 7.893 2.362 ( 2.768 -8.564 0.000) 9.000 2.462 ( 2.303 -1.089 0.000) 2.548 2.499 ( 4.622 10.156 0.000) 11.158 2.562 ( 4.524 -5.002 0.000) 6.745 2.677 ( -1.260 -0.295 0.000) 1.294 2.695 ( -0.265 1.295 0.000) 1.322 2.741 ( -1.844 5.193 0.000) 5.511 2.777 ( 0.452 1.310 0.000) 1.386 2.943 ( -4.431 -2.471 0.000) 5.074 3.052 ( -0.388 -2.608 0.000) 2.637 3.091 ( -1.832 0.984 0.000) 2.080 3.190 ( 1.900 -5.219 0.000) 5.554 3.243 ( 0.188 -2.816 0.000) 2.822 3.661 ( 0.540 1.144 0.000) 1.265 3.699 ( -0.750 2.823 0.000) 2.921 3.717 ( 1.718 1.032 0.000) 2.005 3.813 ( -2.741 0.515 0.000) 2.789 3.849 ( 1.598 -1.581 0.000) 2.248 3.898 ( 2.311 -3.049 0.000) 3.826 3.923 ( -1.804 -0.862 0.000) 1.999 4.023 ( -2.860 -6.400 0.000) 7.010 ======================= Grid point 31 (20/72) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -2.261 5.726 0.000) 6.156 0.808 ( 2.261 5.726 0.000) 6.156 1.081 ( -1.327 -5.393 0.000) 5.554 1.081 ( 1.327 -5.393 0.000) 5.554 1.422 ( -2.680 5.530 0.000) 6.145 1.422 ( 2.680 5.530 0.000) 6.145 1.534 ( -3.552 3.117 0.000) 4.726 1.534 ( 3.552 3.117 0.000) 4.726 1.923 ( -1.927 5.287 0.000) 5.627 1.923 ( 1.927 5.287 0.000) 5.627 2.064 ( -0.177 -1.603 0.000) 1.613 2.064 ( 0.177 -1.603 0.000) 1.613 2.141 ( -3.350 0.690 0.000) 3.420 2.141 ( 3.350 0.690 0.000) 3.420 2.386 ( -2.134 -11.183 0.000) 11.385 2.386 ( 2.134 -11.183 0.000) 11.385 2.514 ( -3.136 2.262 0.000) 3.867 2.514 ( 3.136 2.262 0.000) 3.867 2.628 ( -2.302 -0.667 0.000) 2.397 2.628 ( 2.302 -0.667 0.000) 2.397 2.693 ( -2.210 6.793 0.000) 7.143 2.693 ( 2.210 6.793 0.000) 7.143 2.849 ( -4.646 -0.991 0.000) 4.750 2.849 ( 4.646 -0.991 0.000) 4.750 3.061 ( -1.019 -0.937 0.000) 1.385 3.061 ( 1.019 -0.937 0.000) 1.385 3.228 ( -1.532 -4.423 0.000) 4.681 3.228 ( 1.532 -4.423 0.000) 4.681 3.680 ( -1.103 1.792 0.000) 2.104 3.680 ( 1.103 1.792 0.000) 2.104 3.760 ( -2.425 0.226 0.000) 2.436 3.760 ( 2.425 0.226 0.000) 2.436 3.883 ( -1.890 -1.009 0.000) 2.143 3.883 ( 1.890 -1.009 0.000) 2.143 3.958 ( -3.289 -4.463 0.000) 5.544 3.958 ( 3.289 -4.463 0.000) 5.544 ======================= Grid point 35 (21/72) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 0.000 -6.870 0.000) 6.870 1.133 ( 0.000 6.870 0.000) 6.870 1.415 ( 0.000 -8.535 0.000) 8.535 1.415 ( 0.000 8.535 0.000) 8.535 1.468 ( 0.000 -0.370 0.000) 0.370 1.468 ( 0.000 0.370 0.000) 0.370 1.517 ( 0.000 -1.330 0.000) 1.330 1.517 ( 0.000 1.330 0.000) 1.330 1.915 ( 0.000 -2.482 0.000) 2.482 1.915 ( 0.000 2.482 0.000) 2.482 1.933 ( 0.000 -0.676 0.000) 0.676 1.933 ( 0.000 0.676 0.000) 0.676 2.094 ( 0.000 -2.820 0.000) 2.820 2.094 ( 0.000 2.820 0.000) 2.820 2.319 ( 0.000 -3.216 0.000) 3.216 2.319 ( 0.000 3.216 0.000) 3.216 2.388 ( 0.000 -3.389 0.000) 3.389 2.388 ( 0.000 3.389 0.000) 3.389 2.616 ( 0.000 -7.293 0.000) 7.293 2.616 ( 0.000 7.293 0.000) 7.293 2.693 ( 0.000 -6.675 0.000) 6.675 2.693 ( 0.000 6.675 0.000) 6.675 2.894 ( 0.000 -7.492 0.000) 7.492 2.894 ( 0.000 7.492 0.000) 7.492 3.084 ( 0.000 -1.115 0.000) 1.115 3.084 ( 0.000 1.115 0.000) 1.115 3.187 ( 0.000 -1.976 0.000) 1.976 3.187 ( 0.000 1.976 0.000) 1.976 3.684 ( 0.000 -3.217 0.000) 3.217 3.684 ( 0.000 3.217 0.000) 3.217 3.816 ( 0.000 -2.827 0.000) 2.827 3.816 ( 0.000 2.827 0.000) 2.827 3.878 ( 0.000 -9.901 0.000) 9.901 3.878 ( 0.000 9.901 0.000) 9.901 3.929 ( 0.000 -1.952 0.000) 1.952 3.929 ( 0.000 1.952 0.000) 1.952 ======================= Grid point 37 (22/72) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -2.984 -7.712 0.000) 8.269 1.115 ( -2.984 7.712 0.000) 8.269 1.261 ( -10.214 -5.164 0.000) 11.445 1.261 ( -10.214 5.164 0.000) 11.445 1.454 ( -2.895 -3.841 0.000) 4.809 1.454 ( -2.895 3.841 0.000) 4.809 1.530 ( 2.223 -4.754 0.000) 5.248 1.530 ( 2.223 4.754 0.000) 5.248 1.969 ( 4.229 -6.027 0.000) 7.363 1.969 ( 4.229 6.027 0.000) 7.363 1.979 ( 2.725 -1.292 0.000) 3.016 1.979 ( 2.725 1.292 0.000) 3.016 2.120 ( 2.140 -6.315 0.000) 6.668 2.120 ( 2.140 6.315 0.000) 6.668 2.265 ( -4.080 -2.974 0.000) 5.049 2.265 ( -4.080 2.974 0.000) 5.049 2.405 ( 2.077 -2.266 0.000) 3.074 2.405 ( 2.077 2.266 0.000) 3.074 2.642 ( 1.723 -6.877 0.000) 7.090 2.642 ( 1.723 6.877 0.000) 7.090 2.715 ( 1.543 -5.893 0.000) 6.091 2.715 ( 1.543 5.893 0.000) 6.091 2.884 ( -1.021 -6.963 0.000) 7.038 2.884 ( -1.021 6.963 0.000) 7.038 3.074 ( -0.587 -2.626 0.000) 2.690 3.074 ( -0.587 2.626 0.000) 2.690 3.185 ( -0.370 -2.847 0.000) 2.871 3.185 ( -0.370 2.847 0.000) 2.871 3.688 ( 0.364 -2.480 0.000) 2.507 3.688 ( 0.364 2.480 0.000) 2.507 3.823 ( 0.738 -2.183 0.000) 2.304 3.823 ( 0.738 2.183 0.000) 2.304 3.842 ( -2.729 -6.365 0.000) 6.925 3.842 ( -2.729 6.365 0.000) 6.925 3.938 ( 0.178 -1.278 0.000) 1.290 3.938 ( 0.178 1.278 0.000) 1.290 ======================= Grid point 39 (23/72) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -6.096 -8.417 0.000) 10.393 1.004 ( -6.096 8.417 0.000) 10.393 1.056 ( -8.830 -5.106 0.000) 10.200 1.056 ( -8.830 5.106 0.000) 10.200 1.466 ( 3.009 -3.549 0.000) 4.653 1.466 ( 3.009 3.549 0.000) 4.653 1.552 ( -0.047 -4.481 0.000) 4.481 1.552 ( -0.047 4.481 0.000) 4.481 2.017 ( 1.252 -2.268 0.000) 2.591 2.017 ( 1.252 2.268 0.000) 2.591 2.036 ( 1.499 -7.324 0.000) 7.476 2.036 ( 1.499 7.324 0.000) 7.476 2.157 ( 1.392 -5.671 0.000) 5.840 2.157 ( 1.392 5.671 0.000) 5.840 2.200 ( -1.748 -4.369 0.000) 4.706 2.200 ( -1.748 4.369 0.000) 4.706 2.478 ( 4.617 -2.522 0.000) 5.261 2.478 ( 4.617 2.522 0.000) 5.261 2.647 ( -2.014 -4.346 0.000) 4.790 2.647 ( -2.014 4.346 0.000) 4.790 2.748 ( 2.222 -3.625 0.000) 4.252 2.748 ( 2.222 3.625 0.000) 4.252 2.852 ( -2.119 -5.388 0.000) 5.790 2.852 ( -2.119 5.388 0.000) 5.790 3.081 ( 1.468 -4.723 0.000) 4.946 3.081 ( 1.468 4.723 0.000) 4.946 3.167 ( -1.517 -4.481 0.000) 4.731 3.167 ( -1.517 4.481 0.000) 4.731 3.702 ( 1.090 -2.181 0.000) 2.439 3.702 ( 1.090 2.181 0.000) 2.439 3.784 ( -2.797 -4.057 0.000) 4.928 3.784 ( -2.797 4.057 0.000) 4.928 3.848 ( 1.691 -1.568 0.000) 2.306 3.848 ( 1.691 1.568 0.000) 2.306 3.926 ( -1.346 -2.114 0.000) 2.506 3.926 ( -1.346 2.114 0.000) 2.506 ======================= Grid point 41 (24/72) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -1.310 -7.246 0.000) 7.364 0.944 ( 1.310 -7.246 0.000) 7.364 0.944 ( -1.310 7.246 0.000) 7.364 0.944 ( 1.310 7.246 0.000) 7.364 1.527 ( -2.348 -3.843 0.000) 4.504 1.527 ( 2.348 -3.843 0.000) 4.504 1.527 ( -2.348 3.843 0.000) 4.504 1.527 ( 2.348 3.843 0.000) 4.504 2.037 ( -0.729 -4.620 0.000) 4.677 2.037 ( 0.729 -4.620 0.000) 4.677 2.037 ( -0.729 4.620 0.000) 4.677 2.037 ( 0.729 4.620 0.000) 4.677 2.181 ( -0.867 -6.659 0.000) 6.715 2.181 ( 0.867 -6.659 0.000) 6.715 2.181 ( -0.867 6.659 0.000) 6.715 2.181 ( 0.867 6.659 0.000) 6.715 2.573 ( -4.529 -3.455 0.000) 5.696 2.573 ( 4.529 -3.455 0.000) 5.696 2.573 ( -4.529 3.455 0.000) 5.696 2.573 ( 4.529 3.455 0.000) 5.696 2.801 ( -2.717 -3.737 0.000) 4.621 2.801 ( 2.717 -3.737 0.000) 4.621 2.801 ( -2.717 3.737 0.000) 4.621 2.801 ( 2.717 3.737 0.000) 4.621 3.125 ( -2.415 -5.330 0.000) 5.851 3.125 ( 2.415 -5.330 0.000) 5.851 3.125 ( -2.415 5.330 0.000) 5.851 3.125 ( 2.415 5.330 0.000) 5.851 3.734 ( -2.050 -2.726 0.000) 3.410 3.734 ( 2.050 -2.726 0.000) 3.410 3.734 ( -2.050 2.726 0.000) 3.410 3.734 ( 2.050 2.726 0.000) 3.410 3.889 ( -2.122 -1.900 0.000) 2.848 3.889 ( 2.122 -1.900 0.000) 2.848 3.889 ( -2.122 1.900 0.000) 2.848 3.889 ( 2.122 1.900 0.000) 2.848 ======================= Grid point 77 (25/72) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.223 ( 0.000 0.000 10.918) 10.918 0.296 ( 0.000 0.000 14.713) 14.713 0.628 ( 0.000 0.000 29.851) 29.851 0.775 ( 0.000 0.000 -5.233) 5.233 1.176 ( 0.000 0.000 -11.477) 11.477 1.393 ( 0.000 0.000 1.044) 1.044 1.417 ( 0.000 0.000 8.946) 8.946 1.487 ( 0.000 0.000 -0.243) 0.243 1.497 ( 0.000 0.000 -1.172) 1.172 1.906 ( 0.000 0.000 6.242) 6.242 2.095 ( 0.000 0.000 -1.274) 1.274 2.164 ( 0.000 0.000 2.130) 2.130 2.167 ( 0.000 0.000 1.884) 1.884 2.283 ( 0.000 0.000 2.134) 2.134 2.351 ( 0.000 0.000 -2.307) 2.307 2.408 ( 0.000 0.000 -0.703) 0.703 2.410 ( 0.000 0.000 -15.010) 15.010 2.519 ( 0.000 0.000 1.913) 1.913 2.526 ( 0.000 0.000 -6.013) 6.013 2.626 ( 0.000 0.000 4.877) 4.877 2.730 ( 0.000 0.000 0.153) 0.153 2.787 ( 0.000 0.000 2.795) 2.795 3.061 ( 0.000 0.000 -1.638) 1.638 3.123 ( 0.000 0.000 -6.030) 6.030 3.232 ( 0.000 0.000 -2.086) 2.086 3.241 ( 0.000 0.000 -0.066) 0.066 3.328 ( 0.000 0.000 0.404) 0.404 3.341 ( 0.000 0.000 -1.041) 1.041 3.368 ( 0.000 0.000 -0.509) 0.509 3.444 ( 0.000 0.000 -3.230) 3.230 3.684 ( 0.000 0.000 0.297) 0.297 3.700 ( 0.000 0.000 -2.320) 2.320 3.707 ( 0.000 0.000 -0.213) 0.213 3.949 ( 0.000 0.000 -1.074) 1.074 4.291 ( 0.000 0.000 15.899) 15.899 4.951 ( 0.000 0.000 -4.742) 4.742 ======================= Grid point 78 (26/72) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 14.601 0.000 5.443) 15.582 0.459 ( 11.738 0.000 10.593) 15.811 0.816 ( 16.502 0.000 21.050) 26.747 0.831 ( 5.214 0.000 -4.482) 6.875 1.130 ( -0.773 0.000 -4.133) 4.204 1.310 ( -6.230 0.000 4.557) 7.719 1.362 ( -3.171 0.000 0.976) 3.318 1.461 ( -3.476 0.000 -1.150) 3.662 1.617 ( 5.038 0.000 -1.876) 5.376 1.831 ( -5.904 0.000 5.407) 8.006 2.060 ( -3.245 0.000 -2.375) 4.022 2.091 ( -4.823 0.000 0.390) 4.838 2.158 ( -0.744 0.000 1.686) 1.843 2.241 ( -3.195 0.000 1.305) 3.452 2.292 ( -11.348 0.000 -1.075) 11.399 2.364 ( 0.711 0.000 -1.148) 1.351 2.397 ( -2.485 0.000 -0.660) 2.571 2.408 ( -0.046 0.000 -0.842) 0.844 2.496 ( -4.711 0.000 0.195) 4.715 2.631 ( 2.737 0.000 -3.713) 4.613 2.797 ( -5.800 0.000 -1.782) 6.068 2.899 ( 5.520 0.000 0.424) 5.536 3.033 ( -1.036 0.000 -1.139) 1.539 3.081 ( 1.883 0.000 -12.036) 12.182 3.197 ( 4.353 0.000 -1.245) 4.527 3.349 ( 1.917 0.000 0.337) 1.946 3.366 ( 2.257 0.000 -0.566) 2.327 3.382 ( 1.281 0.000 -0.413) 1.346 3.458 ( 9.757 0.000 -5.749) 11.325 3.636 ( 9.259 0.000 -15.730) 18.253 3.677 ( -0.649 0.000 0.252) 0.696 3.697 ( -0.899 0.000 -0.196) 0.920 3.717 ( 3.869 0.000 5.317) 6.575 3.982 ( 3.399 0.000 0.227) 3.407 4.244 ( -4.189 0.000 16.184) 16.717 4.732 ( -13.589 0.000 7.141) 15.351 ======================= Grid point 79 (27/72) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 11.629 0.000 10.232) 15.489 0.725 ( 14.384 0.000 2.613) 14.619 0.962 ( 6.526 0.000 -2.749) 7.081 1.073 ( -3.149 0.000 5.891) 6.679 1.212 ( 10.104 0.000 0.579) 10.121 1.260 ( 9.547 0.000 7.585) 12.193 1.265 ( -5.887 0.000 0.720) 5.931 1.359 ( -6.339 0.000 -1.244) 6.459 1.601 ( -6.939 0.000 0.721) 6.977 1.748 ( -1.381 0.000 -1.488) 2.030 1.940 ( -8.084 0.000 1.620) 8.245 1.971 ( -5.841 0.000 -3.809) 6.973 2.144 ( -0.470 0.000 1.356) 1.435 2.161 ( -1.552 0.000 1.566) 2.205 2.179 ( -2.519 0.000 1.149) 2.769 2.349 ( -8.975 0.000 4.788) 10.173 2.376 ( 0.563 0.000 -0.650) 0.859 2.382 ( 1.148 0.000 4.820) 4.955 2.402 ( -0.544 0.000 -0.857) 1.015 2.582 ( -9.261 0.000 0.243) 9.264 2.737 ( 5.713 0.000 -9.144) 10.782 2.937 ( -2.365 0.000 -2.923) 3.761 3.069 ( 3.431 0.000 -6.547) 7.391 3.133 ( 1.771 0.000 -11.626) 11.760 3.306 ( 5.093 0.000 -0.976) 5.185 3.394 ( 2.162 0.000 0.191) 2.171 3.404 ( 0.761 0.000 -0.855) 1.145 3.412 ( 1.310 0.000 -0.193) 1.324 3.602 ( 4.848 0.000 -6.559) 8.156 3.662 ( -0.711 0.000 0.127) 0.723 3.674 ( -1.210 0.000 -0.141) 1.219 3.697 ( 0.679 0.000 -10.312) 10.334 3.875 ( 7.476 0.000 4.136) 8.544 4.087 ( 4.491 0.000 3.587) 5.748 4.152 ( -2.125 0.000 13.625) 13.790 4.496 ( -10.259 0.000 7.117) 12.486 ======================= Grid point 80 (28/72) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -9.585 0.000 9.522) 13.511 0.920 ( 9.585 0.000 9.521) 13.511 0.973 ( -8.263 0.000 0.850) 8.306 0.973 ( 8.263 0.000 0.850) 8.306 1.228 ( -4.852 0.000 -1.248) 5.010 1.228 ( 4.852 0.000 -1.248) 5.010 1.364 ( -7.981 0.000 -0.654) 8.007 1.364 ( 7.981 0.000 -0.654) 8.007 1.636 ( -11.909 0.000 0.285) 11.913 1.636 ( 11.909 0.000 0.285) 11.913 1.864 ( -1.984 0.000 1.253) 2.347 1.864 ( 1.984 0.000 1.253) 2.347 2.146 ( -0.773 0.000 1.196) 1.424 2.146 ( 0.773 0.000 1.196) 1.424 2.194 ( -4.819 0.000 2.732) 5.540 2.194 ( 4.819 0.000 2.732) 5.540 2.389 ( -0.700 0.000 -0.696) 0.987 2.389 ( 0.700 0.000 -0.696) 0.987 2.444 ( -4.728 0.000 4.113) 6.267 2.444 ( 4.728 0.000 4.113) 6.267 2.853 ( -5.267 0.000 -7.680) 9.312 2.853 ( 5.267 0.000 -7.680) 9.312 3.130 ( -1.964 0.000 -9.840) 10.034 3.130 ( 1.964 0.000 -9.840) 10.034 3.384 ( -2.552 0.000 -0.823) 2.681 3.384 ( 2.552 0.000 -0.823) 2.681 3.423 ( -0.421 0.000 0.024) 0.421 3.423 ( 0.421 0.000 0.024) 0.421 3.656 ( -0.321 0.000 -0.031) 0.323 3.656 ( 0.321 0.000 -0.031) 0.323 3.678 ( -2.555 0.000 -7.725) 8.136 3.678 ( 2.555 0.000 -7.725) 8.136 4.010 ( -6.101 0.000 8.806) 10.713 4.010 ( 6.101 0.000 8.806) 10.713 4.295 ( -9.608 0.000 5.637) 11.140 4.295 ( 9.608 0.000 5.637) 11.140 ======================= Grid point 84 (29/72) ======================= q-point: ( 0.00 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 0.000 10.105 9.511) 13.877 0.455 ( 0.000 12.703 8.541) 15.308 0.786 ( 0.000 15.237 20.922) 25.883 0.838 ( 0.000 5.836 -4.283) 7.239 1.128 ( 0.000 -1.343 -6.658) 6.792 1.357 ( 0.000 0.020 2.495) 2.495 1.385 ( 0.000 -2.444 1.266) 2.752 1.590 ( 0.000 12.657 7.257) 14.590 1.716 ( 0.000 12.779 -3.487) 13.246 1.874 ( 0.000 -0.931 4.675) 4.767 2.015 ( 0.000 -6.987 -0.676) 7.019 2.095 ( 0.000 -5.487 -0.346) 5.498 2.120 ( 0.000 -2.804 0.672) 2.883 2.276 ( 0.000 -0.420 1.573) 1.628 2.360 ( 0.000 -1.762 -1.818) 2.532 2.397 ( 0.000 -1.732 1.998) 2.644 2.470 ( 0.000 4.514 -10.467) 11.398 2.516 ( 0.000 -1.935 2.509) 3.168 2.526 ( 0.000 -1.078 -4.362) 4.493 2.669 ( 0.000 2.513 -3.394) 4.223 2.715 ( 0.000 -1.457 0.349) 1.498 2.780 ( 0.000 -0.529 0.327) 0.622 2.934 ( 0.000 -6.537 1.287) 6.662 3.069 ( 0.000 -3.954 -7.265) 8.272 3.195 ( 0.000 -2.987 -0.215) 2.995 3.228 ( 0.000 -0.991 -0.151) 1.002 3.329 ( 0.000 -1.007 -1.291) 1.638 3.370 ( 0.000 -0.483 -2.878) 2.918 3.433 ( 0.000 2.183 0.497) 2.239 3.640 ( 0.000 12.294 -11.922) 17.126 3.688 ( 0.000 -0.652 0.702) 0.958 3.725 ( 0.000 4.173 -1.114) 4.319 3.727 ( 0.000 1.366 -1.570) 2.081 3.951 ( 0.000 0.188 -1.212) 1.227 4.241 ( 0.000 -4.758 15.011) 15.747 4.726 ( 0.000 -14.367 6.060) 15.593 ======================= Grid point 85 (30/72) ======================= q-point: ( 0.17 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 8.212 6.704 6.883) 12.639 0.553 ( 8.253 6.231 11.986) 15.831 0.884 ( 4.072 4.497 -3.523) 7.016 0.968 ( 14.277 12.618 13.555) 23.384 1.140 ( 1.899 1.571 -5.559) 6.080 1.247 ( -5.774 -2.447 5.093) 8.079 1.434 ( -0.258 3.024 -0.932) 3.175 1.532 ( -4.982 8.374 3.971) 10.523 1.701 ( -2.167 6.340 0.938) 6.765 1.849 ( -1.938 3.711 1.067) 4.320 1.986 ( -3.370 -7.761 -1.098) 8.532 2.070 ( -3.039 -0.775 -0.437) 3.167 2.096 ( -1.079 -4.657 -2.067) 5.208 2.214 ( -4.794 -2.031 2.561) 5.802 2.274 ( -5.968 -0.589 2.628) 6.547 2.383 ( -3.522 0.861 0.834) 3.721 2.397 ( -0.585 0.870 -1.756) 2.045 2.501 ( -1.742 0.706 -1.876) 2.655 2.544 ( -1.253 6.817 -3.244) 7.653 2.621 ( 1.505 -0.705 -2.954) 3.389 2.781 ( -3.183 -1.594 -1.487) 3.858 2.880 ( 2.526 -2.292 0.382) 3.433 2.926 ( 4.358 -8.664 -4.053) 10.511 3.000 ( -2.898 -3.154 -4.675) 6.340 3.175 ( 3.923 -1.272 -0.631) 4.173 3.325 ( 1.022 -1.872 -2.453) 3.251 3.358 ( 5.600 -4.208 -2.660) 7.493 3.421 ( 3.109 2.678 0.130) 4.105 3.487 ( 2.796 -0.859 -4.113) 5.047 3.651 ( -0.602 3.894 -6.795) 7.855 3.704 ( 2.319 -0.958 3.140) 4.019 3.736 ( 1.070 4.156 -0.891) 4.383 3.769 ( 4.391 5.203 -5.916) 9.019 3.976 ( 2.677 -0.544 -0.122) 2.734 4.201 ( -3.636 -4.120 14.983) 15.959 4.615 ( -8.576 -9.201 7.339) 14.562 ======================= Grid point 86 (31/72) ======================= q-point: ( 0.33 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 13.112 0.962 4.765) 13.984 0.749 ( 10.356 1.922 10.914) 15.167 0.974 ( 3.911 0.535 -1.369) 4.178 1.077 ( -5.935 -0.954 7.997) 10.004 1.222 ( 5.124 2.668 -3.589) 6.801 1.305 ( 7.697 5.284 4.060) 10.181 1.357 ( -2.986 6.206 -0.760) 6.929 1.434 ( -3.121 6.242 1.922) 7.238 1.617 ( -5.183 1.334 0.487) 5.374 1.789 ( -4.426 3.823 -1.952) 6.166 1.888 ( -3.920 -3.450 2.106) 5.631 1.980 ( -5.374 0.979 -3.006) 6.235 2.104 ( 2.006 -2.787 0.555) 3.479 2.151 ( -0.696 -0.950 2.138) 2.441 2.187 ( -2.748 2.072 1.678) 3.830 2.349 ( 0.700 -0.050 1.622) 1.768 2.395 ( -2.694 2.974 1.093) 4.159 2.402 ( -6.175 2.441 -0.437) 6.654 2.512 ( -1.424 5.814 1.852) 6.265 2.611 ( -6.871 2.618 0.783) 7.395 2.697 ( 4.028 -3.387 -6.498) 8.362 2.868 ( -2.943 -6.149 -2.673) 7.323 3.024 ( 3.453 -4.441 -6.339) 8.475 3.044 ( 4.002 -5.759 -6.726) 9.717 3.265 ( 4.048 -2.694 -1.808) 5.188 3.353 ( 0.821 -2.702 -3.795) 4.730 3.450 ( 3.392 -0.218 -2.933) 4.490 3.473 ( 1.495 1.940 0.217) 2.459 3.514 ( 1.127 -3.091 -3.658) 4.919 3.616 ( -2.501 -0.309 -3.869) 4.617 3.757 ( 1.656 3.366 1.303) 3.971 3.766 ( 1.965 3.717 -2.517) 4.900 3.871 ( 5.133 0.394 -0.064) 5.148 4.061 ( 2.857 -2.568 3.639) 5.292 4.122 ( -1.115 -2.840 11.761) 12.151 4.434 ( -8.909 -5.481 6.189) 12.153 ======================= Grid point 87 (32/72) ======================= q-point: (-0.50 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( -7.470 -0.246 9.147) 11.813 0.919 ( 7.470 -0.246 9.147) 11.813 0.964 ( -7.081 -0.655 3.810) 8.068 0.964 ( 7.081 -0.655 3.810) 8.068 1.254 ( -2.302 2.042 -1.153) 3.286 1.254 ( 2.302 2.042 -1.153) 3.286 1.415 ( -5.545 4.214 -3.084) 7.617 1.415 ( 5.545 4.214 -3.084) 7.617 1.662 ( -8.254 2.685 -0.058) 8.680 1.662 ( 8.254 2.685 -0.058) 8.680 1.880 ( -3.131 1.677 2.028) 4.090 1.880 ( 3.131 1.677 2.028) 4.090 2.149 ( -1.362 0.565 0.595) 1.590 2.149 ( 1.362 0.565 0.595) 1.590 2.214 ( -7.690 2.532 1.835) 8.301 2.214 ( 7.690 2.532 1.835) 8.301 2.376 ( -1.324 0.282 -0.172) 1.365 2.376 ( 1.324 0.282 -0.172) 1.365 2.520 ( -2.361 4.966 3.241) 6.383 2.520 ( 2.361 4.966 3.241) 6.383 2.789 ( -4.495 -5.485 -5.328) 8.870 2.789 ( 4.495 -5.485 -5.328) 8.870 3.075 ( -0.851 -4.784 -7.806) 9.195 3.075 ( 0.851 -4.784 -7.806) 9.195 3.333 ( -2.559 -3.348 -3.138) 5.254 3.333 ( 2.559 -3.348 -3.138) 5.254 3.486 ( -0.482 2.243 -1.719) 2.867 3.486 ( 0.482 2.243 -1.719) 2.867 3.559 ( -2.865 -3.204 -2.694) 5.073 3.559 ( 2.865 -3.204 -2.694) 5.073 3.780 ( -0.529 4.604 -2.013) 5.052 3.780 ( 0.529 4.604 -2.013) 5.052 3.982 ( -5.619 -2.574 7.746) 9.909 3.982 ( 5.619 -2.574 7.746) 9.909 4.254 ( -8.729 -3.753 4.836) 10.662 4.254 ( 8.729 -3.753 4.836) 10.662 ======================= Grid point 91 (33/72) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 0.000 9.494 8.966) 13.058 0.735 ( 0.000 13.948 3.942) 14.494 0.989 ( 0.000 8.452 -2.386) 8.782 1.126 ( 0.000 12.912 10.425) 16.595 1.153 ( 0.000 5.391 -3.733) 6.557 1.376 ( 0.000 1.152 2.061) 2.361 1.443 ( 0.000 9.388 -3.465) 10.007 1.803 ( 0.000 3.550 2.848) 4.551 1.808 ( 0.000 -8.460 -3.071) 9.001 1.928 ( 0.000 8.545 5.908) 10.389 1.954 ( 0.000 -0.196 0.586) 0.618 2.026 ( 0.000 3.500 -6.513) 7.394 2.058 ( 0.000 -1.968 2.118) 2.891 2.279 ( 0.000 1.843 4.325) 4.701 2.289 ( 0.000 -5.028 0.157) 5.030 2.323 ( 0.000 -5.536 5.025) 7.476 2.459 ( 0.000 -5.009 -2.356) 5.535 2.475 ( 0.000 -0.860 0.390) 0.945 2.552 ( 0.000 2.094 -4.209) 4.701 2.671 ( 0.000 -2.486 -0.001) 2.486 2.674 ( 0.000 -2.403 -4.495) 5.097 2.767 ( 0.000 -0.742 -4.959) 5.015 2.827 ( 0.000 -3.678 -0.442) 3.704 2.998 ( 0.000 -2.523 -9.681) 10.004 3.139 ( 0.000 -1.941 2.124) 2.877 3.207 ( 0.000 -1.082 -0.072) 1.085 3.294 ( 0.000 -2.465 -1.042) 2.676 3.301 ( 0.000 -3.747 -1.894) 4.198 3.527 ( 0.000 4.970 1.739) 5.266 3.668 ( 0.000 -1.315 0.468) 1.396 3.750 ( 0.000 2.093 -2.834) 3.523 3.764 ( 0.000 2.331 1.278) 2.658 3.835 ( 0.000 3.640 -7.179) 8.050 3.957 ( 0.000 0.379 -1.314) 1.368 4.111 ( 0.000 -7.684 12.619) 14.774 4.477 ( 0.000 -10.530 4.140) 11.314 ======================= Grid point 92 (34/72) ======================= q-point: ( 0.17 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 3.375 8.425 6.852) 11.372 0.730 ( 1.829 11.149 7.446) 13.531 0.977 ( -0.931 4.557 -2.628) 5.343 1.160 ( -0.501 3.243 3.295) 4.650 1.232 ( 5.345 8.105 0.299) 9.713 1.307 ( 0.897 7.171 2.868) 7.775 1.523 ( 3.904 7.776 -2.049) 8.939 1.668 ( -9.971 2.080 2.197) 10.420 1.798 ( -1.320 -7.007 0.167) 7.132 1.820 ( -9.194 3.170 3.105) 10.208 2.000 ( 1.024 8.470 -1.618) 8.684 2.009 ( 0.193 -3.198 -3.107) 4.463 2.078 ( -0.679 0.539 -2.864) 2.993 2.182 ( -3.483 0.717 4.445) 5.692 2.248 ( -0.357 -2.185 3.385) 4.045 2.376 ( -5.298 -1.205 0.321) 5.443 2.408 ( 3.283 0.822 3.305) 4.730 2.504 ( 0.786 -1.411 -1.782) 2.405 2.604 ( 1.925 -0.203 -4.273) 4.691 2.648 ( -1.409 1.680 -2.930) 3.660 2.728 ( 2.228 -3.609 0.133) 4.243 2.766 ( -1.649 -5.330 -2.257) 6.018 2.832 ( 2.909 -2.638 -3.015) 4.952 2.952 ( -3.779 -1.166 -6.528) 7.633 3.146 ( 2.201 -2.059 -0.918) 3.150 3.260 ( 3.440 -3.973 -1.120) 5.373 3.274 ( 0.703 -2.948 -2.049) 3.658 3.374 ( 3.834 -4.791 -1.303) 6.273 3.541 ( 0.771 4.478 0.602) 4.583 3.673 ( 1.042 -1.759 1.146) 2.344 3.723 ( -1.571 2.852 0.193) 3.262 3.801 ( 2.379 1.854 -1.313) 3.290 3.859 ( 2.102 2.743 -5.766) 6.722 3.964 ( 0.846 -0.558 -0.719) 1.242 4.086 ( -2.256 -6.778 12.077) 14.032 4.424 ( -4.818 -9.159 4.001) 11.095 ======================= Grid point 93 (35/72) ======================= q-point: ( 0.33 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 7.026 2.303 6.245) 9.679 0.817 ( 4.834 3.969 9.242) 11.160 0.969 ( 0.772 0.222 -0.733) 1.087 1.087 ( -3.974 2.964 5.393) 7.325 1.311 ( 2.302 4.615 -1.968) 5.520 1.392 ( -1.862 2.854 3.625) 4.975 1.465 ( -2.934 3.671 -3.608) 5.925 1.551 ( -8.152 0.559 -1.538) 8.315 1.648 ( 1.114 3.789 0.525) 3.984 1.784 ( -0.214 0.332 3.764) 3.785 1.970 ( -2.852 3.850 -3.190) 5.756 2.010 ( -2.413 6.114 -1.194) 6.680 2.102 ( 4.672 2.704 -1.840) 5.703 2.169 ( 1.784 2.019 3.746) 4.614 2.211 ( -2.401 0.059 1.757) 2.976 2.351 ( 2.153 -0.477 -1.054) 2.444 2.439 ( -1.890 3.475 -0.971) 4.073 2.485 ( -3.136 3.385 -1.013) 4.724 2.566 ( -2.465 -0.670 0.122) 2.558 2.640 ( -0.094 -1.962 -1.421) 2.425 2.679 ( -3.643 3.617 2.116) 5.552 2.746 ( -1.875 -4.272 1.047) 4.782 2.909 ( 3.534 -6.547 -4.899) 8.908 2.937 ( 1.817 -3.983 -6.636) 7.950 3.204 ( 2.930 -3.759 -3.677) 6.020 3.277 ( 0.005 -4.525 -5.416) 7.057 3.352 ( 4.077 -5.039 -0.046) 6.482 3.427 ( 1.083 -5.583 -1.094) 5.791 3.554 ( 1.104 3.809 -0.491) 3.996 3.656 ( -2.787 2.104 -2.416) 4.247 3.756 ( 4.302 -1.016 5.793) 7.286 3.838 ( 1.084 1.812 -0.560) 2.184 3.899 ( 1.289 1.493 -3.411) 3.940 3.987 ( -0.951 -4.360 4.322) 6.213 4.051 ( 1.738 -3.814 6.133) 7.428 4.301 ( -6.850 -7.113 3.353) 10.429 ======================= Grid point 94 (36/72) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -2.387 -4.431 8.535) 9.908 0.854 ( 2.387 -4.431 8.535) 9.908 1.021 ( -3.565 5.057 3.879) 7.303 1.021 ( 3.565 5.057 3.879) 7.303 1.294 ( -0.486 1.885 -0.724) 2.077 1.294 ( 0.486 1.885 -0.724) 2.077 1.473 ( -0.876 0.472 -3.634) 3.768 1.473 ( 0.876 0.472 -3.634) 3.768 1.736 ( -5.089 4.194 0.879) 6.652 1.736 ( 5.089 4.194 0.879) 6.652 1.951 ( -2.011 5.551 0.373) 5.916 1.951 ( 2.011 5.551 0.373) 5.916 2.177 ( -1.398 0.916 -0.325) 1.703 2.177 ( 1.398 0.916 -0.325) 1.703 2.294 ( -9.568 5.144 -0.628) 10.881 2.294 ( 9.568 5.144 -0.628) 10.881 2.408 ( -3.321 3.158 -0.794) 4.651 2.408 ( 3.321 3.158 -0.794) 4.651 2.588 ( -2.990 -0.006 1.688) 3.434 2.588 ( 2.990 -0.006 1.688) 3.434 2.693 ( -2.702 -1.727 0.992) 3.357 2.693 ( 2.702 -1.727 0.992) 3.357 2.956 ( -0.705 -6.309 -5.911) 8.674 2.956 ( 0.705 -6.309 -5.911) 8.674 3.256 ( -2.006 -4.267 -5.374) 7.149 3.256 ( 2.006 -4.267 -5.374) 7.149 3.417 ( -2.018 -5.720 -0.609) 6.097 3.417 ( 2.018 -5.720 -0.609) 6.097 3.596 ( -2.793 3.158 -1.587) 4.505 3.596 ( 2.793 3.158 -1.587) 4.505 3.834 ( -2.196 0.059 3.457) 4.095 3.834 ( 2.196 0.059 3.457) 4.095 3.928 ( -2.497 -1.809 2.452) 3.939 3.928 ( 2.497 -1.809 2.452) 3.939 4.159 ( -6.839 -5.251 2.567) 8.996 4.159 ( 6.839 -5.251 2.567) 8.996 ======================= Grid point 98 (37/72) ======================= q-point: ( 0.00 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 0.000 9.405 4.618) 10.477 1.002 ( 0.000 11.963 1.761) 12.092 1.155 ( 0.000 7.152 -0.469) 7.168 1.237 ( 0.000 5.351 -3.236) 6.254 1.357 ( 0.000 8.398 6.485) 10.610 1.419 ( 0.000 2.817 1.897) 3.396 1.628 ( 0.000 -7.798 -0.820) 7.841 1.699 ( 0.000 10.629 -3.718) 11.261 1.817 ( 0.000 -0.390 -1.899) 1.939 1.906 ( 0.000 -1.825 -0.881) 2.026 1.950 ( 0.000 0.033 0.144) 0.148 2.060 ( 0.000 -1.718 -3.361) 3.775 2.163 ( 0.000 -7.138 5.035) 8.735 2.166 ( 0.000 -1.475 0.005) 1.475 2.242 ( 0.000 5.966 6.581) 8.883 2.287 ( 0.000 -5.878 -2.705) 6.470 2.425 ( 0.000 3.768 -0.478) 3.798 2.492 ( 0.000 -6.353 -1.062) 6.441 2.500 ( 0.000 2.831 2.110) 3.531 2.587 ( 0.000 -4.525 -2.606) 5.222 2.640 ( 0.000 -1.447 1.140) 1.842 2.754 ( 0.000 -0.967 -6.842) 6.910 2.790 ( 0.000 0.083 0.793) 0.797 2.978 ( 0.000 0.449 -8.577) 8.589 3.123 ( 0.000 0.237 1.770) 1.786 3.190 ( 0.000 -0.168 -0.897) 0.912 3.231 ( 0.000 -3.610 -0.518) 3.647 3.260 ( 0.000 -0.058 2.121) 2.122 3.606 ( 0.000 1.814 0.981) 2.062 3.652 ( 0.000 0.929 0.049) 0.930 3.764 ( 0.000 -0.784 -2.033) 2.179 3.806 ( 0.000 0.809 3.809) 3.894 3.864 ( 0.000 -0.158 -4.318) 4.321 3.958 ( 0.000 -6.001 8.126) 10.101 3.965 ( 0.000 0.314 -0.745) 0.808 4.275 ( 0.000 -9.867 0.336) 9.872 ======================= Grid point 99 (38/72) ======================= q-point: ( 0.17 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 0.643 7.887 4.121) 8.922 0.960 ( -3.276 10.482 3.503) 11.528 1.085 ( -5.188 6.420 -2.337) 8.579 1.217 ( -2.390 2.267 -0.428) 3.321 1.380 ( -0.710 4.835 1.073) 5.003 1.416 ( 3.296 5.292 3.791) 7.297 1.595 ( -4.523 -6.640 -0.528) 8.052 1.682 ( -7.297 0.616 0.654) 7.352 1.735 ( -0.093 4.502 -2.309) 5.060 1.899 ( -3.612 4.746 1.616) 6.179 1.964 ( 0.635 -1.165 -3.971) 4.186 2.041 ( 2.834 -0.258 -0.998) 3.015 2.132 ( 0.070 -2.353 -4.087) 4.717 2.190 ( 2.880 -2.982 2.176) 4.681 2.240 ( 0.613 6.883 6.068) 9.196 2.366 ( -6.121 -1.196 -1.658) 6.453 2.427 ( 5.382 -4.831 -2.371) 7.611 2.467 ( 3.431 2.602 4.649) 6.337 2.556 ( 2.194 -4.202 -2.243) 5.244 2.613 ( -0.835 -1.780 -0.623) 2.063 2.671 ( 5.790 -1.930 -0.386) 6.115 2.726 ( -3.443 0.777 -1.875) 3.997 2.800 ( 0.497 -0.996 -2.092) 2.369 2.963 ( -1.456 1.829 -6.543) 6.948 3.099 ( -1.530 -1.559 0.315) 2.207 3.213 ( 1.879 -1.218 -0.251) 2.253 3.233 ( -0.345 -0.477 0.060) 0.591 3.276 ( 1.832 -4.658 1.031) 5.110 3.625 ( -0.117 3.541 0.218) 3.550 3.639 ( 0.975 -1.295 0.199) 1.633 3.757 ( -0.798 -0.500 1.906) 2.126 3.815 ( 0.804 0.164 -0.954) 1.258 3.880 ( 1.626 -0.421 -2.403) 2.932 3.939 ( -1.243 -3.724 4.367) 5.872 3.969 ( -0.063 -1.811 2.466) 3.060 4.241 ( -3.166 -9.056 0.319) 9.599 ======================= Grid point 100 (39/72) ======================= q-point: ( 0.33 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -0.646 3.330 4.744) 5.832 0.868 ( -5.362 2.351 4.681) 7.496 1.039 ( 1.454 5.120 -1.843) 5.633 1.165 ( -1.968 3.479 2.024) 4.481 1.378 ( 0.186 1.081 -0.563) 1.233 1.445 ( -5.888 1.720 1.629) 6.347 1.453 ( -5.979 -3.574 0.630) 6.994 1.522 ( -3.249 2.601 -2.052) 4.640 1.755 ( 2.281 4.742 -0.835) 5.328 1.865 ( -0.522 5.191 1.919) 5.559 1.994 ( 2.127 1.483 -2.885) 3.879 2.104 ( 1.288 -2.778 0.119) 3.064 2.158 ( -0.017 2.098 -3.492) 4.074 2.203 ( -2.681 -0.533 0.402) 2.763 2.239 ( 2.123 4.017 -1.736) 4.864 2.353 ( 6.357 3.492 1.311) 7.370 2.486 ( 1.328 -3.188 -1.949) 3.966 2.529 ( 2.450 0.745 0.758) 2.671 2.561 ( -1.518 -5.263 0.023) 5.477 2.586 ( -5.272 5.969 -3.190) 8.579 2.714 ( 3.472 0.106 2.824) 4.477 2.749 ( -3.464 3.457 2.674) 5.577 2.768 ( 1.992 -5.994 -3.129) 7.049 2.934 ( -1.474 3.027 -2.134) 3.986 3.103 ( 2.191 -5.323 -2.273) 6.189 3.198 ( -1.751 -3.061 -1.062) 3.683 3.271 ( 2.182 -3.041 -0.708) 3.809 3.307 ( 0.746 -5.800 1.220) 5.974 3.614 ( 0.379 2.034 -0.681) 2.178 3.671 ( 0.078 -0.096 -0.733) 0.744 3.752 ( 1.315 -0.117 3.736) 3.963 3.826 ( -0.073 -2.103 0.851) 2.270 3.913 ( -0.391 -1.899 1.475) 2.437 3.918 ( 0.343 -0.370 -0.739) 0.895 3.975 ( 1.694 -3.458 1.901) 4.294 4.155 ( -5.019 -7.248 0.191) 8.818 ======================= Grid point 101 (40/72) ======================= q-point: (-0.50 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -1.422 -0.699 5.869) 6.079 0.795 ( 1.422 -0.699 5.869) 6.079 1.110 ( -4.416 1.974 0.133) 4.839 1.110 ( 4.416 1.974 0.133) 4.839 1.339 ( -0.865 2.871 0.300) 3.014 1.339 ( 0.865 2.871 0.300) 3.014 1.466 ( -3.209 0.681 -1.355) 3.549 1.466 ( 3.209 0.681 -1.355) 3.549 1.824 ( -3.460 4.279 0.044) 5.503 1.824 ( 3.460 4.279 0.044) 5.503 2.067 ( -5.045 4.283 -1.890) 6.882 2.067 ( 5.045 4.283 -1.890) 6.882 2.144 ( -2.339 -3.260 0.802) 4.091 2.144 ( 2.339 -3.260 0.802) 4.091 2.384 ( -6.931 2.037 -5.934) 9.349 2.384 ( 6.931 2.037 -5.934) 9.349 2.503 ( -2.922 2.601 -1.273) 4.114 2.503 ( 2.922 2.601 -1.273) 4.114 2.553 ( -3.276 1.040 2.707) 4.375 2.553 ( 3.276 1.040 2.707) 4.375 2.695 ( -1.699 0.312 2.408) 2.964 2.695 ( 1.699 0.312 2.408) 2.964 2.874 ( -4.813 -0.429 -0.596) 4.869 2.874 ( 4.813 -0.429 -0.596) 4.869 3.158 ( -2.430 -5.273 -2.477) 6.312 3.158 ( 2.430 -5.273 -2.477) 6.312 3.303 ( -1.006 -5.033 0.279) 5.141 3.303 ( 1.006 -5.033 0.279) 5.141 3.642 ( -1.990 1.354 -1.051) 2.627 3.642 ( 1.990 1.354 -1.051) 2.627 3.800 ( -2.397 -2.099 3.842) 4.992 3.800 ( 2.397 -2.099 3.842) 4.992 3.911 ( -0.577 -0.649 0.065) 0.871 3.911 ( 0.577 -0.649 0.065) 0.871 4.050 ( -4.912 -5.281 0.144) 7.214 4.050 ( 4.912 -5.281 0.144) 7.214 ======================= Grid point 105 (41/72) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 0.000 7.884 0.757) 7.921 1.165 ( 0.000 1.362 -3.242) 3.516 1.286 ( 0.000 7.613 4.566) 8.877 1.345 ( 0.000 4.790 -3.061) 5.685 1.477 ( 0.000 2.012 1.306) 2.399 1.505 ( 0.000 5.517 5.549) 7.825 1.537 ( 0.000 0.001 1.699) 1.699 1.708 ( 0.000 -6.265 5.927) 8.624 1.802 ( 0.000 1.136 -4.478) 4.619 1.883 ( 0.000 -1.033 -3.212) 3.374 1.991 ( 0.000 -4.954 -0.304) 4.963 2.017 ( 0.000 -1.675 1.590) 2.310 2.086 ( 0.000 -3.225 0.158) 3.228 2.133 ( 0.000 -7.915 -4.244) 8.981 2.157 ( 0.000 10.618 -6.817) 12.618 2.348 ( 0.000 -5.632 -3.949) 6.878 2.375 ( 0.000 4.900 -1.158) 5.035 2.457 ( 0.000 -4.077 2.073) 4.574 2.466 ( 0.000 -1.138 3.928) 4.089 2.606 ( 0.000 -2.594 -7.470) 7.907 2.613 ( 0.000 2.932 2.363) 3.765 2.713 ( 0.000 -2.768 -3.980) 4.848 2.870 ( 0.000 8.471 7.145) 11.082 2.989 ( 0.000 0.560 -0.795) 0.973 3.125 ( 0.000 -1.639 -0.906) 1.873 3.174 ( 0.000 -0.212 1.981) 1.993 3.195 ( 0.000 -0.329 -0.502) 0.600 3.270 ( 0.000 -0.848 6.627) 6.681 3.623 ( 0.000 1.115 -0.680) 1.306 3.699 ( 0.000 3.331 -0.385) 3.353 3.722 ( 0.000 -2.999 -2.353) 3.812 3.785 ( 0.000 -0.210 2.164) 2.174 3.846 ( 0.000 -1.383 -2.016) 2.445 3.924 ( 0.000 1.263 3.112) 3.359 3.963 ( 0.000 -0.754 -0.204) 0.781 4.068 ( 0.000 -10.303 -1.418) 10.400 ======================= Grid point 106 (42/72) ======================= q-point: ( 0.17 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( -1.955 7.093 0.817) 7.403 1.128 ( -5.906 5.203 -0.606) 7.894 1.220 ( -7.533 2.543 -4.109) 8.949 1.227 ( -3.876 1.644 1.535) 4.481 1.416 ( -4.352 1.045 1.838) 4.838 1.509 ( -1.159 1.319 3.954) 4.327 1.543 ( -0.632 2.635 3.549) 4.465 1.653 ( -4.492 -3.511 2.449) 6.205 1.793 ( 1.104 3.789 -3.413) 5.218 1.919 ( 1.514 -1.401 -5.105) 5.506 1.991 ( -0.868 -0.209 -3.585) 3.694 2.025 ( 2.686 -0.714 2.634) 3.829 2.104 ( 2.908 -3.157 0.300) 4.303 2.158 ( 2.008 0.482 -2.144) 2.976 2.261 ( 1.779 -1.966 -4.954) 5.619 2.354 ( 3.441 -3.453 -2.210) 5.352 2.385 ( 2.838 4.510 -1.727) 5.602 2.420 ( -2.034 -3.636 3.871) 5.687 2.483 ( 0.292 -2.284 1.019) 2.518 2.620 ( 3.155 -0.072 -4.059) 5.142 2.666 ( 3.054 -0.060 0.674) 3.128 2.733 ( 0.823 -1.936 -3.271) 3.889 2.854 ( -1.358 8.370 6.371) 10.606 2.983 ( -0.292 0.448 -0.722) 0.898 3.103 ( -2.044 0.459 -0.408) 2.134 3.178 ( 0.578 -1.747 1.537) 2.398 3.199 ( -0.725 -2.700 2.266) 3.599 3.246 ( -1.540 -0.109 3.906) 4.200 3.634 ( 0.793 0.718 -0.945) 1.428 3.682 ( -0.879 2.310 -0.971) 2.655 3.718 ( -0.232 -1.242 -0.386) 1.321 3.809 ( 1.511 -0.560 0.290) 1.637 3.853 ( 0.877 -1.421 -1.265) 2.095 3.900 ( -1.978 -0.463 2.321) 3.084 3.957 ( -0.726 -0.579 0.415) 1.017 4.055 ( -1.315 -8.763 -1.165) 8.938 ======================= Grid point 107 (43/72) ======================= q-point: ( 0.33 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( -4.566 4.916 2.194) 7.059 0.948 ( -8.763 4.967 1.001) 10.122 1.096 ( -4.387 -0.258 -2.493) 5.053 1.150 ( -4.801 -5.888 -1.571) 7.758 1.379 ( 1.022 3.522 1.903) 4.132 1.465 ( -1.651 2.972 0.958) 3.532 1.506 ( -2.050 2.640 1.898) 3.843 1.584 ( -2.838 1.977 -0.855) 3.563 1.838 ( 2.944 4.241 -2.672) 5.813 1.926 ( -0.416 0.674 -4.156) 4.231 2.018 ( 1.956 -1.146 -4.671) 5.192 2.070 ( 1.696 1.856 2.943) 3.871 2.109 ( -1.374 -3.124 -0.519) 3.452 2.214 ( 0.502 -4.954 -1.534) 5.210 2.229 ( 0.424 0.973 -2.455) 2.675 2.377 ( -2.392 -6.995 -1.211) 7.492 2.452 ( 3.598 -0.557 -1.123) 3.810 2.495 ( 4.763 1.431 -1.181) 5.111 2.510 ( 4.227 2.142 0.021) 4.739 2.689 ( -1.752 -1.475 -0.114) 2.293 2.710 ( 0.369 1.856 0.721) 2.025 2.741 ( 5.858 1.500 0.272) 6.053 2.830 ( -1.375 5.997 5.873) 8.506 2.984 ( -0.441 0.552 0.984) 1.211 3.055 ( -1.861 1.526 0.742) 2.518 3.138 ( -3.854 -3.040 4.019) 6.344 3.194 ( 0.807 -4.238 0.533) 4.347 3.234 ( -0.499 -1.897 -1.027) 2.214 3.645 ( 0.539 1.385 -0.993) 1.788 3.678 ( -0.141 1.313 -0.993) 1.652 3.725 ( 1.268 -1.541 -0.007) 1.996 3.814 ( -1.591 0.087 -0.601) 1.703 3.868 ( 0.129 -2.182 1.529) 2.668 3.892 ( 2.490 -2.506 -0.463) 3.563 3.932 ( -1.635 -0.614 0.983) 2.004 4.014 ( -2.677 -6.054 -0.743) 6.661 ======================= Grid point 108 (44/72) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -1.871 4.110 2.374) 5.102 0.832 ( 1.871 4.110 2.374) 5.102 1.068 ( -1.923 -5.186 -1.518) 5.736 1.068 ( 1.923 -5.186 -1.518) 5.736 1.423 ( -2.611 5.120 0.572) 5.776 1.423 ( 2.611 5.120 0.572) 5.776 1.519 ( -3.024 3.030 -0.988) 4.393 1.519 ( 3.024 3.030 -0.988) 4.393 1.897 ( -2.474 2.834 -3.022) 4.825 1.897 ( 2.474 2.834 -3.022) 4.825 2.052 ( -2.023 -2.606 -1.630) 3.680 2.052 ( 2.023 -2.606 -1.630) 3.680 2.149 ( -3.755 1.572 0.203) 4.075 2.149 ( 3.755 1.572 0.203) 4.075 2.309 ( -4.119 -7.574 -4.034) 9.518 2.309 ( 4.119 -7.574 -4.034) 9.518 2.515 ( -2.977 2.134 0.315) 3.676 2.515 ( 2.977 2.134 0.315) 3.676 2.607 ( -5.242 0.159 -1.639) 5.495 2.607 ( 5.242 0.159 -1.639) 5.495 2.762 ( -4.771 5.591 4.589) 8.665 2.762 ( 4.771 5.591 4.589) 8.665 2.896 ( -7.278 0.599 3.827) 8.245 2.896 ( 7.278 0.599 3.827) 8.245 3.074 ( -2.637 -1.413 1.071) 3.178 3.074 ( 2.637 -1.413 1.071) 3.178 3.214 ( -1.223 -4.058 -1.184) 4.400 3.214 ( 1.223 -4.058 -1.184) 4.400 3.663 ( -1.068 1.356 -0.947) 1.969 3.663 ( 1.068 1.356 -0.947) 1.969 3.766 ( -2.490 -1.726 -0.123) 3.032 3.766 ( 2.490 -1.726 -0.123) 3.032 3.894 ( -1.844 -0.753 0.948) 2.206 3.894 ( 1.844 -0.753 0.948) 2.206 3.953 ( -3.164 -3.983 -0.379) 5.101 3.953 ( 3.164 -3.983 -0.379) 5.101 ======================= Grid point 112 (45/72) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 0.000 -5.677 -2.025) 6.027 1.101 ( 0.000 5.677 -2.025) 6.027 1.401 ( 0.000 -0.698 -1.031) 1.245 1.401 ( 0.000 0.698 -1.031) 1.245 1.520 ( 0.000 -3.757 4.731) 6.041 1.520 ( 0.000 3.757 4.731) 6.041 1.592 ( 0.000 -3.734 5.737) 6.845 1.592 ( 0.000 3.734 5.737) 6.845 1.853 ( 0.000 -2.185 -3.080) 3.776 1.853 ( 0.000 2.185 -3.080) 3.776 1.953 ( 0.000 -3.303 -2.808) 4.335 1.953 ( 0.000 3.303 -2.808) 4.335 2.050 ( 0.000 -0.187 -0.295) 0.349 2.050 ( 0.000 0.187 -0.295) 0.349 2.282 ( 0.000 -1.731 -5.393) 5.664 2.282 ( 0.000 1.731 -5.393) 5.664 2.432 ( 0.000 -1.391 4.988) 5.178 2.432 ( 0.000 1.391 4.988) 5.178 2.499 ( 0.000 -7.340 -8.893) 11.530 2.499 ( 0.000 7.340 -8.893) 11.530 2.658 ( 0.000 -2.317 -0.513) 2.373 2.658 ( 0.000 2.317 -0.513) 2.373 3.008 ( 0.000 -0.364 3.234) 3.254 3.008 ( 0.000 0.364 3.234) 3.254 3.131 ( 0.000 -5.630 5.100) 7.597 3.131 ( 0.000 5.630 5.100) 7.597 3.209 ( 0.000 -2.818 3.446) 4.452 3.209 ( 0.000 2.818 3.446) 4.452 3.659 ( 0.000 -2.751 -1.967) 3.381 3.659 ( 0.000 2.751 -1.967) 3.381 3.808 ( 0.000 -2.751 -0.683) 2.835 3.808 ( 0.000 2.751 -0.683) 2.835 3.846 ( 0.000 -8.984 -3.042) 9.485 3.846 ( 0.000 8.984 -3.042) 9.485 3.955 ( 0.000 -1.539 2.021) 2.540 3.955 ( 0.000 1.539 2.021) 2.540 ======================= Grid point 114 (46/72) ======================= q-point: ( 0.17 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -2.145 -6.311 -2.007) 6.962 1.087 ( -2.145 6.311 -2.007) 6.962 1.254 ( -10.795 -2.190 -0.706) 11.038 1.254 ( -10.795 2.190 -0.706) 11.038 1.493 ( -3.163 -4.683 4.196) 7.039 1.493 ( -3.163 4.683 4.196) 7.039 1.579 ( -0.173 -1.925 3.301) 3.825 1.579 ( -0.173 1.925 3.301) 3.825 1.890 ( 2.466 -2.217 -4.201) 5.352 1.890 ( 2.466 2.217 -4.201) 5.352 1.982 ( 1.624 -5.366 -4.233) 7.025 1.982 ( 1.624 5.366 -4.233) 7.025 2.096 ( 3.202 -3.869 1.109) 5.143 2.096 ( 3.202 3.869 1.109) 5.143 2.288 ( 0.553 -2.065 -1.845) 2.824 2.288 ( 0.553 2.065 -1.845) 2.824 2.404 ( -1.024 -1.647 1.891) 2.708 2.404 ( -1.024 1.647 1.891) 2.708 2.549 ( 4.264 -6.188 -5.706) 9.436 2.549 ( 4.264 6.188 -5.706) 9.436 2.685 ( 1.940 -2.141 -0.569) 2.945 2.685 ( 1.940 2.141 -0.569) 2.945 2.996 ( -0.986 -1.626 3.185) 3.710 2.996 ( -0.986 1.626 3.185) 3.710 3.112 ( -1.774 -4.589 5.118) 7.099 3.112 ( -1.774 4.589 5.118) 7.099 3.204 ( -0.546 -2.861 2.586) 3.895 3.204 ( -0.546 2.861 2.586) 3.895 3.663 ( 0.445 -2.201 -1.920) 2.954 3.663 ( 0.445 2.201 -1.920) 2.954 3.809 ( -1.126 -5.832 -1.896) 6.235 3.809 ( -1.126 5.832 -1.896) 6.235 3.828 ( -0.208 -3.227 -1.034) 3.395 3.828 ( -0.208 3.227 -1.034) 3.395 3.955 ( -0.236 -1.201 1.504) 1.939 3.955 ( -0.236 1.201 1.504) 1.939 ======================= Grid point 116 (47/72) ======================= q-point: ( 0.33 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -5.390 -7.063 -0.428) 8.895 0.999 ( -5.390 7.063 -0.428) 8.895 1.047 ( -8.391 -3.737 -0.956) 9.235 1.047 ( -8.391 3.737 -0.956) 9.235 1.472 ( 1.333 -3.495 1.578) 4.060 1.472 ( 1.333 3.495 1.578) 4.060 1.563 ( -1.518 -3.104 0.591) 3.505 1.563 ( -1.518 3.104 0.591) 3.505 1.937 ( 2.148 -0.883 -5.334) 5.818 1.937 ( 2.148 0.883 -5.334) 5.818 1.996 ( -0.229 -4.310 -5.586) 7.059 1.996 ( -0.229 4.310 -5.586) 7.059 2.144 ( 1.852 -2.498 1.131) 3.308 2.144 ( 1.852 2.498 1.131) 3.308 2.257 ( -3.315 -3.249 2.334) 5.196 2.257 ( -3.315 3.249 2.334) 5.196 2.457 ( 5.436 -1.271 -1.169) 5.703 2.457 ( 5.436 1.271 -1.169) 5.703 2.629 ( 0.941 -4.933 -0.606) 5.058 2.629 ( 0.941 4.933 -0.606) 5.058 2.731 ( 4.330 -1.274 0.299) 4.523 2.731 ( 4.330 1.274 0.299) 4.523 2.964 ( -3.057 -4.724 5.979) 8.210 2.964 ( -3.057 4.724 5.979) 8.210 3.082 ( 0.059 -3.215 1.097) 3.397 3.082 ( 0.059 3.215 1.097) 3.397 3.179 ( -2.056 -3.199 1.131) 3.967 3.179 ( -2.056 3.199 1.131) 3.967 3.679 ( 1.215 -2.041 -1.779) 2.968 3.679 ( 1.215 2.041 -1.779) 2.968 3.761 ( -2.632 -5.050 -2.157) 6.089 3.761 ( -2.632 5.050 -2.157) 6.089 3.853 ( 1.933 -1.079 0.330) 2.238 3.853 ( 1.933 1.079 0.330) 2.238 3.938 ( -1.492 -1.513 1.037) 2.364 3.938 ( -1.492 1.513 1.037) 2.364 ======================= Grid point 118 (48/72) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -1.124 -6.348 -0.191) 6.449 0.943 ( 1.109 -6.347 -0.191) 6.446 0.943 ( -1.109 6.347 -0.191) 6.446 0.943 ( 1.124 6.348 -0.191) 6.449 1.519 ( -2.468 -3.286 -0.233) 4.117 1.519 ( 1.917 -3.193 -0.233) 3.731 1.519 ( -1.917 3.193 -0.233) 3.731 1.519 ( 2.468 3.286 -0.233) 4.117 1.976 ( -0.614 -5.081 -5.616) 7.599 1.976 ( 0.146 -5.073 -5.616) 7.569 1.976 ( -0.146 5.073 -5.616) 7.569 1.976 ( 0.614 5.081 -5.616) 7.599 2.190 ( -2.492 -3.416 1.197) 4.395 2.190 ( 1.257 -3.242 1.197) 3.678 2.190 ( -1.257 3.242 1.197) 3.678 2.190 ( 2.492 3.416 1.197) 4.395 2.571 ( -5.059 -2.934 -0.304) 5.856 2.571 ( 3.888 -2.448 -0.304) 4.605 2.571 ( -3.888 2.448 -0.304) 4.605 2.571 ( 5.059 2.934 -0.304) 5.856 2.859 ( -6.616 -3.683 4.937) 9.040 2.859 ( 6.586 -3.670 4.937) 9.012 2.859 ( -6.586 3.670 4.937) 9.012 2.859 ( 6.616 3.683 4.937) 9.040 3.123 ( -2.699 -4.649 -0.234) 5.381 3.123 ( 1.863 -4.546 -0.234) 4.918 3.123 ( -1.863 4.546 -0.234) 4.918 3.123 ( 2.699 4.649 -0.234) 5.381 3.712 ( -1.959 -3.185 -1.809) 4.154 3.712 ( 1.775 -3.158 -1.809) 4.049 3.712 ( -1.775 3.158 -1.809) 4.049 3.712 ( 1.959 3.185 -1.809) 4.154 3.898 ( -2.254 -1.404 0.748) 2.759 3.898 ( 1.864 -1.253 0.748) 2.367 3.898 ( -1.864 1.253 0.748) 2.367 3.898 ( 2.254 1.404 0.748) 2.759 ======================= Grid point 154 (49/72) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 0.000 0.000 10.258) 10.258 0.596 ( 0.000 0.000 14.859) 14.859 0.632 ( 0.000 0.000 -8.603) 8.603 0.891 ( 0.000 0.000 -13.621) 13.621 1.188 ( 0.000 0.000 21.193) 21.193 1.423 ( 0.000 0.000 1.844) 1.844 1.448 ( 0.000 0.000 -5.049) 5.049 1.464 ( 0.000 0.000 -1.973) 1.973 1.639 ( 0.000 0.000 13.061) 13.061 1.972 ( 0.000 0.000 -16.394) 16.394 2.015 ( 0.000 0.000 4.534) 4.534 2.110 ( 0.000 0.000 -7.105) 7.105 2.222 ( 0.000 0.000 3.308) 3.308 2.254 ( 0.000 0.000 6.478) 6.478 2.292 ( 0.000 0.000 -3.393) 3.393 2.334 ( 0.000 0.000 2.612) 2.612 2.381 ( 0.000 0.000 -1.899) 1.899 2.396 ( 0.000 0.000 -6.949) 6.949 2.579 ( 0.000 0.000 4.014) 4.014 2.672 ( 0.000 0.000 -4.555) 4.555 2.757 ( 0.000 0.000 7.435) 7.435 2.851 ( 0.000 0.000 0.797) 0.797 3.008 ( 0.000 0.000 -4.180) 4.180 3.014 ( 0.000 0.000 -2.678) 2.678 3.203 ( 0.000 0.000 0.057) 0.057 3.260 ( 0.000 0.000 -0.702) 0.702 3.275 ( 0.000 0.000 -4.749) 4.749 3.308 ( 0.000 0.000 -2.086) 2.086 3.339 ( 0.000 0.000 0.699) 0.699 3.355 ( 0.000 0.000 -0.762) 0.762 3.692 ( 0.000 0.000 0.428) 0.428 3.700 ( 0.000 0.000 -0.378) 0.378 3.800 ( 0.000 0.000 6.589) 6.589 3.904 ( 0.000 0.000 -3.593) 3.593 4.585 ( 0.000 0.000 12.962) 12.962 4.810 ( 0.000 0.000 -9.141) 9.141 ======================= Grid point 155 (50/72) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 10.290 0.000 7.547) 12.761 0.686 ( 8.251 0.000 11.950) 14.521 0.710 ( 7.149 0.000 -7.103) 10.078 0.933 ( 4.254 0.000 -11.841) 12.582 1.250 ( 4.882 0.000 16.425) 17.135 1.390 ( -3.305 0.000 1.762) 3.746 1.408 ( -2.489 0.000 1.203) 2.764 1.429 ( -3.423 0.000 -1.903) 3.917 1.672 ( 2.235 0.000 9.496) 9.756 1.944 ( -6.978 0.000 3.372) 7.750 1.986 ( -0.055 0.000 -10.177) 10.177 2.035 ( -6.699 0.000 -6.827) 9.565 2.205 ( -1.393 0.000 2.673) 3.014 2.218 ( -1.255 0.000 1.864) 2.248 2.250 ( -2.914 0.000 -1.125) 3.123 2.302 ( -4.651 0.000 -4.113) 6.209 2.354 ( 0.968 0.000 0.694) 1.191 2.382 ( 0.047 0.000 -1.625) 1.625 2.561 ( -1.961 0.000 4.998) 5.369 2.635 ( -2.369 0.000 0.026) 2.369 2.762 ( -5.945 0.000 -0.607) 5.976 2.835 ( -0.503 0.000 -7.352) 7.369 2.959 ( -2.106 0.000 1.399) 2.529 3.004 ( 0.046 0.000 -2.092) 2.092 3.224 ( 4.531 0.000 3.899) 5.977 3.343 ( 3.924 0.000 -3.369) 5.172 3.359 ( 1.744 0.000 0.581) 1.839 3.371 ( 1.505 0.000 -0.627) 1.630 3.372 ( 7.030 0.000 -4.286) 8.233 3.377 ( 5.402 0.000 -5.232) 7.520 3.684 ( -0.752 0.000 0.375) 0.841 3.691 ( -0.845 0.000 -0.341) 0.911 3.863 ( 5.993 0.000 6.676) 8.972 3.960 ( 5.356 0.000 -2.778) 6.034 4.533 ( -4.907 0.000 12.102) 13.059 4.721 ( -7.695 0.000 -6.039) 9.782 ======================= Grid point 156 (51/72) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 12.048 0.000 4.256) 12.778 0.887 ( 9.191 0.000 -4.365) 10.175 0.898 ( 11.638 0.000 8.901) 14.652 1.066 ( 8.500 0.000 -7.294) 11.200 1.276 ( -3.288 0.000 8.394) 9.016 1.289 ( -6.407 0.000 1.603) 6.604 1.326 ( -6.511 0.000 -1.892) 6.780 1.407 ( 0.472 0.000 -1.378) 1.457 1.677 ( -3.147 0.000 9.721) 10.218 1.778 ( -7.249 0.000 2.116) 7.552 1.897 ( -2.908 0.000 -1.298) 3.184 1.968 ( -2.040 0.000 -2.201) 3.001 2.177 ( -1.055 0.000 1.619) 1.932 2.195 ( -2.116 0.000 0.060) 2.117 2.201 ( 0.920 0.000 3.271) 3.397 2.339 ( 6.600 0.000 -9.682) 11.717 2.367 ( 0.428 0.000 0.039) 0.430 2.380 ( -0.233 0.000 -1.115) 1.139 2.493 ( -7.473 0.000 8.928) 11.643 2.572 ( -3.800 0.000 2.662) 4.640 2.622 ( -2.598 0.000 -2.205) 3.408 2.745 ( -6.990 0.000 -13.784) 15.455 2.980 ( 2.104 0.000 -0.476) 2.157 3.011 ( 0.361 0.000 -2.904) 2.926 3.329 ( 4.521 0.000 3.397) 5.655 3.399 ( 1.345 0.000 -0.238) 1.366 3.400 ( 1.935 0.000 0.316) 1.961 3.406 ( 1.611 0.000 -0.317) 1.642 3.469 ( 3.511 0.000 -5.614) 6.622 3.488 ( 3.567 0.000 -6.793) 7.672 3.665 ( -0.902 0.000 0.216) 0.927 3.670 ( -1.091 0.000 -0.225) 1.113 4.021 ( 8.761 0.000 6.856) 11.125 4.109 ( 8.556 0.000 -1.608) 8.706 4.404 ( -7.109 0.000 10.108) 12.358 4.539 ( -9.593 0.000 -2.728) 9.974 ======================= Grid point 157 (52/72) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -3.653 0.000 0.637) 3.708 0.991 ( 3.653 0.000 0.637) 3.708 1.117 ( -8.481 0.000 8.665) 12.125 1.117 ( 8.481 0.000 8.665) 12.125 1.203 ( -2.377 0.000 -0.874) 2.533 1.203 ( 2.377 0.000 -0.874) 2.533 1.296 ( -9.408 0.000 -5.474) 10.885 1.296 ( 9.408 0.000 -5.474) 10.885 1.661 ( -3.287 0.000 1.061) 3.454 1.661 ( 3.287 0.000 1.061) 3.454 1.922 ( -2.573 0.000 3.254) 4.149 1.922 ( 2.573 0.000 3.254) 4.149 2.170 ( -0.401 0.000 0.823) 0.916 2.170 ( 0.401 0.000 0.823) 0.916 2.296 ( -8.330 0.000 8.284) 11.748 2.296 ( 8.330 0.000 8.284) 11.748 2.374 ( -0.339 0.000 -0.524) 0.624 2.374 ( 0.339 0.000 -0.524) 0.624 2.493 ( -6.294 0.000 -3.985) 7.449 2.493 ( 6.294 0.000 -3.985) 7.449 2.626 ( -3.006 0.000 -8.261) 8.791 2.626 ( 3.006 0.000 -8.261) 8.791 3.009 ( -0.734 0.000 -2.648) 2.748 3.009 ( 0.734 0.000 -2.648) 2.748 3.394 ( -1.793 0.000 1.539) 2.363 3.394 ( 1.793 0.000 1.539) 2.363 3.423 ( -0.163 0.000 0.015) 0.164 3.423 ( 0.163 0.000 0.015) 0.164 3.514 ( -0.708 0.000 -6.151) 6.192 3.514 ( 0.708 0.000 -6.151) 6.192 3.656 ( -0.125 0.000 -0.019) 0.126 3.656 ( 0.125 0.000 -0.019) 0.126 4.188 ( -5.897 0.000 6.298) 8.628 4.188 ( 5.897 0.000 6.298) 8.628 4.353 ( -7.035 0.000 0.293) 7.042 4.353 ( 7.035 0.000 0.293) 7.042 ======================= Grid point 161 (53/72) ======================= q-point: ( 0.00 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 0.000 10.650 8.041) 13.345 0.668 ( 0.000 6.751 11.807) 13.601 0.724 ( 0.000 8.249 -6.681) 10.615 0.916 ( 0.000 2.758 -12.003) 12.316 1.239 ( 0.000 5.398 19.787) 20.510 1.402 ( 0.000 -0.881 -0.208) 0.905 1.415 ( 0.000 -0.966 3.108) 3.255 1.590 ( 0.000 7.181 -9.710) 12.077 1.769 ( 0.000 10.970 9.969) 14.823 1.961 ( 0.000 -1.691 -6.434) 6.652 1.972 ( 0.000 -2.983 4.431) 5.341 2.061 ( 0.000 -4.371 -4.201) 6.063 2.160 ( 0.000 -4.097 2.396) 4.746 2.210 ( 0.000 2.191 -5.358) 5.788 2.343 ( 0.000 0.332 1.167) 1.213 2.359 ( 0.000 1.787 1.146) 2.123 2.409 ( 0.000 2.311 -0.688) 2.411 2.437 ( 0.000 2.353 -4.384) 4.976 2.561 ( 0.000 -2.093 2.617) 3.351 2.648 ( 0.000 -2.712 -5.338) 5.987 2.722 ( 0.000 -3.287 6.970) 7.706 2.819 ( 0.000 -3.046 1.206) 3.276 2.916 ( 0.000 -6.990 -2.123) 7.305 2.927 ( 0.000 -6.306 -6.152) 8.810 3.194 ( 0.000 -0.454 0.583) 0.739 3.245 ( 0.000 -0.988 -0.385) 1.060 3.247 ( 0.000 -1.222 -3.329) 3.546 3.289 ( 0.000 -1.008 -2.383) 2.587 3.444 ( 0.000 6.714 1.540) 6.889 3.495 ( 0.000 9.066 -3.890) 9.865 3.715 ( 0.000 1.053 0.171) 1.067 3.718 ( 0.000 2.269 -0.186) 2.277 3.801 ( 0.000 0.341 6.346) 6.356 3.904 ( 0.000 0.024 -3.652) 3.652 4.516 ( 0.000 -6.523 11.774) 13.460 4.703 ( 0.000 -9.346 -6.249) 11.242 ======================= Grid point 162 (54/72) ======================= q-point: ( 0.17 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 5.821 5.881 8.360) 11.762 0.765 ( 8.147 6.774 9.660) 14.338 0.779 ( 5.013 5.560 -6.646) 10.010 0.966 ( 4.970 3.725 -10.056) 11.820 1.289 ( 3.039 3.579 12.466) 13.321 1.346 ( -2.216 -1.715 3.543) 4.517 1.445 ( 0.649 3.611 3.239) 4.895 1.580 ( -3.350 9.849 -3.386) 10.940 1.727 ( -2.693 4.832 5.681) 7.929 1.893 ( -5.608 -5.143 -2.829) 8.118 1.932 ( -3.121 -3.035 -0.379) 4.370 2.007 ( -5.226 -2.207 -4.788) 7.423 2.135 ( -0.247 -2.248 4.655) 5.175 2.245 ( 0.709 0.826 -4.701) 4.826 2.285 ( -1.722 1.429 2.048) 3.034 2.337 ( -6.753 3.062 -1.827) 7.636 2.387 ( 0.194 2.673 0.072) 2.681 2.420 ( 0.991 3.202 -2.743) 4.331 2.542 ( -1.159 -2.167 3.724) 4.462 2.623 ( -1.574 -1.341 -1.069) 2.328 2.751 ( -2.362 -1.295 -0.595) 2.758 2.810 ( -1.662 -2.236 -5.591) 6.247 2.893 ( -0.225 -5.352 0.543) 5.384 2.919 ( 0.433 -6.812 -2.447) 7.251 3.205 ( 2.561 -1.481 2.699) 4.004 3.261 ( 1.592 -3.399 -2.895) 4.740 3.316 ( 4.568 -2.170 -0.588) 5.091 3.361 ( 5.147 -1.262 -4.597) 7.016 3.462 ( 1.371 5.636 1.402) 5.967 3.513 ( 1.197 7.550 -4.181) 8.714 3.717 ( 0.305 2.160 -0.047) 2.182 3.721 ( 0.399 3.063 -0.439) 3.120 3.853 ( 5.052 -0.732 6.380) 8.171 3.949 ( 4.425 -0.998 -2.899) 5.383 4.469 ( -4.406 -6.012 11.070) 13.346 4.632 ( -6.348 -7.996 -4.516) 11.164 ======================= Grid point 163 (55/72) ======================= q-point: ( 0.33 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 11.190 1.351 5.660) 12.612 0.913 ( 7.772 1.514 -4.474) 9.095 0.957 ( 9.935 4.431 8.562) 13.844 1.108 ( 8.300 4.398 -6.651) 11.509 1.257 ( -3.838 -1.040 8.014) 8.947 1.352 ( -1.615 1.727 -1.508) 2.805 1.378 ( -7.938 6.500 3.483) 10.834 1.460 ( -7.264 4.667 -2.324) 8.942 1.671 ( -1.623 -0.214 7.165) 7.350 1.780 ( -5.484 1.173 -0.500) 5.631 1.895 ( -1.325 -3.248 -1.918) 3.998 1.910 ( -1.339 -0.804 -2.757) 3.168 2.146 ( 0.592 -1.472 4.091) 4.388 2.211 ( -2.705 1.370 0.148) 3.036 2.225 ( -0.831 1.840 3.747) 4.256 2.332 ( 3.148 0.079 -3.310) 4.569 2.378 ( -1.186 1.003 0.336) 1.589 2.454 ( 2.774 5.286 -7.653) 9.706 2.499 ( -4.819 0.204 6.986) 8.489 2.594 ( -0.894 0.730 1.735) 2.084 2.638 ( -4.360 2.203 -0.711) 4.936 2.727 ( -6.127 -1.091 -10.477) 12.186 2.931 ( 2.220 -4.549 -1.528) 5.287 2.944 ( 1.421 -5.756 -2.435) 6.409 3.267 ( 2.973 -4.594 1.611) 5.705 3.302 ( 1.931 -5.448 -1.491) 5.969 3.394 ( 2.605 -1.187 -1.019) 3.039 3.438 ( 1.559 -1.893 -4.238) 4.896 3.490 ( 1.640 3.581 0.896) 4.039 3.524 ( -0.094 3.850 -3.028) 4.899 3.728 ( 0.624 4.453 -0.678) 4.547 3.732 ( 0.489 4.778 -1.028) 4.911 3.992 ( 7.958 -2.665 6.536) 10.637 4.078 ( 7.621 -2.948 -1.706) 8.348 4.352 ( -6.560 -4.976 9.328) 12.443 4.474 ( -8.632 -6.007 -2.360) 10.778 ======================= Grid point 164 (56/72) ======================= q-point: (-0.50 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -4.117 1.028 1.836) 4.624 1.006 ( 4.117 1.028 1.836) 4.624 1.142 ( -7.753 0.714 9.059) 11.946 1.142 ( 7.753 0.714 9.059) 11.946 1.231 ( -2.026 2.626 -0.730) 3.396 1.231 ( 2.026 2.626 -0.730) 3.396 1.321 ( -4.491 2.642 -5.917) 7.885 1.321 ( 4.491 2.642 -5.917) 7.885 1.683 ( -3.040 2.451 1.443) 4.163 1.683 ( 3.040 2.451 1.443) 4.163 1.901 ( -1.021 -1.079 0.128) 1.491 1.901 ( 1.021 -1.079 0.128) 1.491 2.160 ( -1.354 -0.465 0.077) 1.434 2.160 ( 1.354 -0.465 0.077) 1.434 2.310 ( -6.425 0.979 6.852) 9.444 2.310 ( 6.425 0.979 6.852) 9.444 2.381 ( -2.622 1.397 2.010) 3.587 2.381 ( 2.622 1.397 2.010) 3.587 2.559 ( -5.400 4.605 -5.514) 8.988 2.559 ( 5.400 4.605 -5.514) 8.988 2.615 ( -2.664 -0.395 -5.069) 5.740 2.615 ( 2.664 -0.395 -5.069) 5.740 2.958 ( -0.319 -4.715 -2.686) 5.436 2.958 ( 0.319 -4.715 -2.686) 5.436 3.313 ( -1.161 -5.885 0.383) 6.011 3.313 ( 1.161 -5.885 0.383) 6.011 3.431 ( -1.476 -1.021 -3.011) 3.505 3.431 ( 1.476 -1.021 -3.011) 3.505 3.518 ( -0.686 2.201 -0.742) 2.421 3.518 ( 0.686 2.201 -0.742) 2.421 3.736 ( -0.106 5.397 -1.130) 5.515 3.736 ( 0.106 5.397 -1.130) 5.515 4.147 ( -5.497 -3.965 5.852) 8.955 4.147 ( 5.497 -3.965 5.852) 8.955 4.305 ( -6.413 -4.541 0.266) 7.863 4.305 ( 6.413 -4.541 0.266) 7.863 ======================= Grid point 168 (57/72) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 0.000 8.955 8.560) 12.388 0.843 ( 0.000 9.632 5.935) 11.313 0.927 ( 0.000 10.962 -3.474) 11.499 1.011 ( 0.000 6.602 -7.860) 10.265 1.368 ( 0.000 3.721 6.363) 7.372 1.403 ( 0.000 0.842 0.189) 0.863 1.450 ( 0.000 8.039 7.921) 11.286 1.675 ( 0.000 -0.033 -10.118) 10.118 1.861 ( 0.000 -2.865 2.676) 3.920 1.919 ( 0.000 -1.876 -3.470) 3.945 1.980 ( 0.000 -2.151 1.426) 2.580 1.997 ( 0.000 1.448 0.579) 1.560 2.165 ( 0.000 7.022 8.045) 10.679 2.315 ( 0.000 -2.975 3.293) 4.438 2.329 ( 0.000 6.530 -3.629) 7.471 2.367 ( 0.000 -2.030 -3.272) 3.850 2.436 ( 0.000 0.060 3.691) 3.692 2.482 ( 0.000 2.842 -2.156) 3.568 2.493 ( 0.000 -3.421 1.137) 3.605 2.561 ( 0.000 -4.306 -7.281) 8.459 2.636 ( 0.000 -4.793 3.157) 5.739 2.755 ( 0.000 -3.408 2.076) 3.991 2.797 ( 0.000 -4.915 -10.009) 11.151 2.801 ( 0.000 -3.378 -1.934) 3.892 3.181 ( 0.000 -0.858 1.943) 2.124 3.214 ( 0.000 -1.939 0.062) 1.940 3.238 ( 0.000 0.172 -1.756) 1.764 3.261 ( 0.000 -1.773 -2.018) 2.686 3.568 ( 0.000 5.266 2.706) 5.920 3.647 ( 0.000 5.410 -5.215) 7.514 3.718 ( 0.000 -1.039 2.644) 2.841 3.762 ( 0.000 1.411 -1.969) 2.422 3.830 ( 0.000 2.562 4.423) 5.111 3.912 ( 0.000 0.930 -3.222) 3.354 4.341 ( 0.000 -10.134 9.624) 13.976 4.481 ( 0.000 -11.710 -3.756) 12.298 ======================= Grid point 169 (58/72) ======================= q-point: ( 0.17 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 0.781 8.304 6.592) 10.631 0.887 ( 1.291 5.091 -1.294) 5.409 0.922 ( 3.223 7.822 5.705) 10.204 1.084 ( 5.537 6.846 -7.001) 11.249 1.321 ( -3.648 1.051 4.438) 5.840 1.374 ( 0.073 2.625 0.640) 2.702 1.562 ( 6.983 8.227 7.289) 13.023 1.729 ( -6.912 1.608 -0.561) 7.119 1.739 ( -1.135 -5.979 -2.392) 6.539 1.818 ( -8.775 2.280 -4.578) 10.157 1.926 ( -3.711 0.659 0.972) 3.893 1.971 ( -1.906 0.423 -2.733) 3.359 2.139 ( -1.486 0.833 6.803) 7.013 2.251 ( -0.543 -0.068 -0.793) 0.963 2.329 ( -0.898 2.875 3.545) 4.651 2.376 ( -6.127 -0.179 0.206) 6.133 2.455 ( 1.171 3.213 1.727) 3.831 2.476 ( 1.230 -2.778 -0.492) 3.078 2.504 ( 1.996 3.900 -3.364) 5.524 2.575 ( 0.965 -1.284 -5.523) 5.752 2.699 ( 3.848 -3.944 0.541) 5.537 2.756 ( 0.403 -4.081 1.321) 4.309 2.782 ( 0.761 -4.057 -3.533) 5.433 2.800 ( -1.774 -3.085 -5.693) 6.714 3.167 ( -0.609 -2.055 1.902) 2.865 3.212 ( -1.191 -1.408 -2.646) 3.225 3.271 ( 4.321 -2.289 1.682) 5.171 3.324 ( 4.287 -2.468 -2.955) 5.762 3.569 ( -0.165 4.670 2.317) 5.216 3.636 ( -1.175 4.191 -4.145) 6.010 3.747 ( 2.613 0.127 1.541) 3.036 3.776 ( 1.739 1.554 -1.344) 2.692 3.856 ( 2.366 1.428 3.930) 4.804 3.930 ( 1.965 -0.436 -2.740) 3.400 4.306 ( -3.298 -9.467 9.074) 13.521 4.435 ( -4.367 -10.751 -3.166) 12.029 ======================= Grid point 170 (59/72) ======================= q-point: ( 0.33 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 7.229 3.233 4.802) 9.261 0.927 ( 4.045 0.141 -2.152) 4.584 1.034 ( 5.944 2.438 9.734) 11.663 1.179 ( 1.515 0.634 -1.372) 2.140 1.279 ( 0.782 4.644 2.854) 5.506 1.385 ( 0.449 1.532 -4.451) 4.729 1.472 ( -12.829 1.215 2.574) 13.141 1.514 ( -12.894 -0.716 -1.911) 13.054 1.699 ( 3.269 4.132 5.700) 7.762 1.846 ( -4.137 3.047 -2.477) 5.704 1.857 ( 4.012 2.443 -2.174) 5.176 1.932 ( -0.911 2.658 -4.766) 5.533 2.143 ( 1.477 1.118 4.524) 4.889 2.224 ( -3.249 -0.498 -1.763) 3.730 2.274 ( -1.062 1.235 4.445) 4.734 2.341 ( 1.391 0.646 -0.394) 1.583 2.432 ( -2.704 5.636 3.362) 7.098 2.487 ( -0.503 -1.294 1.618) 2.132 2.539 ( 1.560 -0.452 -4.543) 4.825 2.586 ( 0.066 2.275 -4.706) 5.228 2.709 ( -2.546 3.834 1.077) 4.727 2.735 ( -1.886 1.563 -1.730) 2.999 2.812 ( 2.389 -5.165 -2.816) 6.350 2.820 ( 2.147 -6.074 -2.576) 6.938 3.174 ( 1.146 -4.567 0.034) 4.709 3.196 ( -0.151 -4.116 -2.332) 4.733 3.354 ( 3.102 -2.766 0.987) 4.271 3.391 ( 1.792 -2.914 -2.149) 4.040 3.565 ( 0.108 3.498 1.201) 3.700 3.603 ( -1.763 3.450 -2.539) 4.632 3.804 ( 2.294 2.141 0.057) 3.138 3.816 ( 1.530 2.937 -1.222) 3.530 3.929 ( 4.969 -2.710 4.803) 7.423 4.000 ( 4.777 -4.236 -1.728) 6.614 4.217 ( -5.031 -7.824 7.504) 11.951 4.318 ( -6.719 -8.843 -2.133) 11.309 ======================= Grid point 171 (60/72) ======================= q-point: (-0.50 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( -1.820 -2.504 3.640) 4.778 0.998 ( 1.820 -2.504 3.640) 4.778 1.129 ( -4.116 -1.005 5.775) 7.162 1.129 ( 4.116 -1.005 5.775) 7.162 1.292 ( -1.195 2.998 1.334) 3.492 1.292 ( 1.195 2.998 1.334) 3.492 1.380 ( -1.340 2.449 -5.540) 6.204 1.380 ( 1.340 2.449 -5.540) 6.204 1.757 ( -3.703 4.107 1.352) 5.693 1.757 ( 3.704 4.107 1.352) 5.693 1.918 ( -1.597 3.058 -2.850) 4.475 1.918 ( 1.597 3.058 -2.850) 4.475 2.175 ( -1.501 1.894 -0.119) 2.420 2.175 ( 1.501 1.894 -0.119) 2.420 2.309 ( -3.659 -0.934 1.481) 4.056 2.309 ( 3.659 -0.934 1.481) 4.056 2.442 ( -3.255 3.893 4.921) 7.069 2.442 ( 3.255 3.893 4.921) 7.069 2.571 ( -1.443 -0.851 -4.815) 5.098 2.571 ( 1.443 -0.851 -4.815) 5.098 2.694 ( -1.516 5.699 -0.584) 5.926 2.694 ( 1.516 5.699 -0.584) 5.926 2.841 ( -0.327 -5.779 -2.992) 6.516 2.841 ( 0.327 -5.779 -2.992) 6.516 3.195 ( -0.531 -5.159 -1.091) 5.299 3.195 ( 0.531 -5.159 -1.091) 5.299 3.395 ( -1.108 -2.775 -0.991) 3.148 3.395 ( 1.108 -2.775 -0.991) 3.148 3.576 ( -0.876 3.000 -0.436) 3.156 3.576 ( 0.876 3.000 -0.436) 3.156 3.829 ( -0.276 3.336 -0.846) 3.452 3.829 ( 0.276 3.336 -0.846) 3.452 4.038 ( -4.096 -6.268 4.501) 8.736 4.038 ( 4.096 -6.268 4.501) 8.736 4.185 ( -4.813 -6.727 0.045) 8.271 4.185 ( 4.813 -6.727 0.045) 8.271 ======================= Grid point 175 (61/72) ======================= q-point: ( 0.00 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.000 5.522 7.902) 9.640 1.021 ( 0.000 6.905 -0.793) 6.950 1.152 ( 0.000 10.973 -0.230) 10.976 1.168 ( 0.000 8.047 -2.564) 8.445 1.434 ( 0.000 2.190 -0.239) 2.203 1.441 ( 0.000 5.104 0.265) 5.111 1.625 ( 0.000 -2.992 1.200) 3.224 1.652 ( 0.000 7.901 -0.731) 7.935 1.802 ( 0.000 -1.556 1.651) 2.269 1.870 ( 0.000 -2.490 -3.205) 4.058 1.978 ( 0.000 -0.784 0.966) 1.245 1.994 ( 0.000 2.165 -1.864) 2.857 2.187 ( 0.000 -6.103 3.871) 7.227 2.251 ( 0.000 -5.024 2.692) 5.700 2.257 ( 0.000 -7.921 -0.953) 7.979 2.333 ( 0.000 -4.926 -6.592) 8.229 2.391 ( 0.000 -2.180 8.037) 8.328 2.513 ( 0.000 1.341 1.243) 1.829 2.539 ( 0.000 -0.955 -1.796) 2.034 2.560 ( 0.000 -2.541 -8.186) 8.571 2.571 ( 0.000 5.059 4.494) 6.767 2.655 ( 0.000 -2.418 -3.243) 4.045 2.805 ( 0.000 4.791 0.775) 4.854 2.842 ( 0.000 8.278 -3.973) 9.182 3.157 ( 0.000 -1.634 1.220) 2.039 3.173 ( 0.000 -1.812 -0.679) 1.935 3.226 ( 0.000 -1.096 0.539) 1.222 3.255 ( 0.000 1.735 -1.693) 2.424 3.644 ( 0.000 0.983 2.626) 2.804 3.694 ( 0.000 0.434 3.561) 3.587 3.706 ( 0.000 0.030 -3.299) 3.299 3.775 ( 0.000 0.770 -4.208) 4.278 3.882 ( 0.000 1.783 3.460) 3.892 3.938 ( 0.000 1.212 -2.032) 2.366 4.125 ( 0.000 -10.491 7.581) 12.943 4.243 ( 0.000 -11.599 -3.758) 12.193 ======================= Grid point 176 (62/72) ======================= q-point: ( 0.17 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -0.629 5.508 6.323) 8.409 0.995 ( -2.668 5.793 -0.945) 6.448 1.076 ( -3.345 7.004 3.418) 8.480 1.191 ( -0.057 3.244 -4.309) 5.394 1.385 ( -2.449 4.062 1.252) 4.905 1.433 ( -0.027 4.889 -2.002) 5.283 1.616 ( -3.956 -4.379 1.992) 6.228 1.670 ( -5.069 -2.017 -3.135) 6.292 1.753 ( 0.620 5.344 5.618) 7.779 1.869 ( 0.756 -0.333 -4.921) 4.990 1.945 ( -2.170 4.278 2.450) 5.386 2.021 ( 0.351 2.637 -4.728) 5.425 2.096 ( -0.615 -4.455 5.484) 7.093 2.215 ( -1.933 -4.183 -3.046) 5.524 2.309 ( -1.429 -5.527 -0.283) 5.716 2.354 ( 1.059 -3.058 -0.899) 3.358 2.389 ( 1.585 -1.305 3.924) 4.429 2.494 ( -1.937 -1.499 -3.791) 4.513 2.569 ( 5.369 0.475 2.936) 6.138 2.595 ( 1.408 -3.143 -0.850) 3.547 2.649 ( 3.500 2.508 0.442) 4.328 2.695 ( 3.127 -0.076 -1.879) 3.649 2.779 ( -0.813 3.951 0.307) 4.046 2.831 ( -0.366 7.764 -5.128) 9.312 3.136 ( -2.297 -0.961 2.720) 3.688 3.194 ( -0.211 -0.699 -2.526) 2.630 3.234 ( 1.224 -0.809 1.250) 1.927 3.267 ( 2.385 -2.518 -1.517) 3.786 3.648 ( -0.858 2.822 1.732) 3.421 3.664 ( -0.419 -1.286 1.014) 1.690 3.751 ( 2.345 0.123 -0.798) 2.480 3.777 ( 0.859 -0.231 -2.573) 2.722 3.889 ( 0.696 1.017 2.508) 2.794 3.935 ( -0.244 0.350 -1.642) 1.696 4.106 ( -1.848 -9.547 6.923) 11.936 4.213 ( -2.843 -10.767 -3.379) 11.637 ======================= Grid point 177 (63/72) ======================= q-point: ( 0.33 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 0.558 1.777 4.341) 4.724 0.933 ( -1.903 1.216 1.565) 2.747 1.054 ( 0.316 0.069 4.420) 4.431 1.170 ( -2.119 -1.797 -3.255) 4.280 1.371 ( 1.053 3.381 1.546) 3.864 1.430 ( -2.612 3.258 -2.015) 4.637 1.477 ( -7.087 0.522 -0.033) 7.106 1.484 ( -7.665 0.586 -1.439) 7.821 1.789 ( 1.234 2.994 4.341) 5.416 1.872 ( -1.852 0.177 -1.531) 2.409 1.940 ( 2.263 3.401 -0.853) 4.174 2.015 ( -0.704 3.669 -6.535) 7.527 2.162 ( 3.459 -0.802 1.779) 3.972 2.188 ( 1.343 -2.199 -1.833) 3.163 2.262 ( -2.776 -0.866 4.444) 5.311 2.348 ( -0.880 -0.247 -2.239) 2.418 2.446 ( 2.623 -2.066 -0.856) 3.447 2.484 ( 1.002 -1.922 -3.333) 3.976 2.607 ( -2.710 4.287 2.867) 5.825 2.612 ( 0.505 1.837 4.069) 4.492 2.693 ( 0.211 -3.350 -2.668) 4.288 2.730 ( 4.378 1.216 -2.072) 4.994 2.812 ( 0.604 4.714 2.463) 5.353 2.857 ( 1.949 6.593 -3.404) 7.672 3.098 ( -0.227 -2.322 1.383) 2.712 3.149 ( -2.542 -0.424 -3.211) 4.118 3.282 ( 2.096 -4.117 1.656) 4.908 3.312 ( 1.210 -4.832 -0.819) 5.048 3.626 ( -0.533 2.263 1.325) 2.676 3.653 ( -1.111 1.354 -1.167) 2.105 3.800 ( 2.911 -1.627 1.163) 3.532 3.821 ( 2.549 -2.817 -0.928) 3.910 3.908 ( 1.019 -0.015 1.139) 1.528 3.933 ( 0.184 -1.977 -0.648) 2.088 4.057 ( -2.523 -7.200 4.922) 9.080 4.135 ( -4.562 -8.706 -2.443) 10.128 ======================= Grid point 178 (64/72) ======================= q-point: (-0.50 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -0.551 -3.216 5.609) 6.489 0.928 ( 0.551 -3.216 5.609) 6.489 1.095 ( -4.280 -2.873 -1.493) 5.367 1.095 ( 4.280 -2.873 -1.493) 5.367 1.360 ( -0.340 3.982 1.808) 4.387 1.360 ( 0.340 3.982 1.808) 4.387 1.429 ( -2.373 3.032 -2.329) 4.500 1.429 ( 2.373 3.032 -2.329) 4.500 1.823 ( -2.382 2.087 0.502) 3.207 1.823 ( 2.382 2.087 0.502) 3.207 1.986 ( -2.000 2.029 -4.440) 5.275 1.986 ( 2.000 2.029 -4.440) 5.275 2.196 ( -2.726 -0.516 3.728) 4.647 2.196 ( 2.726 -0.516 3.728) 4.647 2.294 ( -4.682 -0.499 -3.444) 5.833 2.294 ( 4.682 -0.499 -3.444) 5.833 2.489 ( -1.515 0.819 -0.113) 1.726 2.489 ( 1.515 0.819 -0.113) 1.726 2.588 ( -2.123 0.813 0.150) 2.279 2.588 ( 2.123 0.813 0.150) 2.279 2.737 ( -3.990 1.892 3.024) 5.352 2.737 ( 3.990 1.892 3.024) 5.352 2.846 ( -3.133 5.336 -2.625) 6.722 2.846 ( 3.133 5.336 -2.625) 6.722 3.116 ( -1.050 -2.430 -1.000) 2.830 3.116 ( 1.050 -2.430 -1.000) 2.830 3.311 ( -0.941 -5.385 0.316) 5.476 3.311 ( 0.941 -5.385 0.316) 5.476 3.631 ( -0.866 2.197 -0.211) 2.371 3.631 ( 0.866 2.197 -0.211) 2.371 3.846 ( -0.680 -3.083 0.571) 3.209 3.846 ( 0.680 -3.083 0.571) 3.209 3.929 ( -1.094 -2.604 1.388) 3.147 3.929 ( 1.094 -2.604 1.388) 3.147 4.050 ( -2.792 -6.227 -0.174) 6.826 4.050 ( 2.792 -6.227 -0.174) 6.826 ======================= Grid point 182 (65/72) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 0.000 3.672 4.320) 5.670 1.099 ( 0.000 0.872 -3.331) 3.443 1.308 ( 0.000 5.372 0.095) 5.373 1.342 ( 0.000 6.078 -1.169) 6.189 1.507 ( 0.000 5.929 3.965) 7.132 1.578 ( 0.000 7.342 -0.200) 7.345 1.604 ( 0.000 1.314 4.300) 4.496 1.699 ( 0.000 -0.037 -5.161) 5.161 1.796 ( 0.000 -1.490 1.769) 2.313 1.825 ( 0.000 -1.807 -2.025) 2.714 1.981 ( 0.000 -5.442 1.469) 5.637 2.016 ( 0.000 -2.767 -1.535) 3.164 2.069 ( 0.000 1.041 -0.474) 1.144 2.093 ( 0.000 -5.313 -0.592) 5.346 2.147 ( 0.000 -3.420 3.513) 4.903 2.228 ( 0.000 -4.492 -5.782) 7.322 2.350 ( 0.000 -1.580 0.497) 1.656 2.439 ( 0.000 -5.338 -7.569) 9.262 2.516 ( 0.000 0.333 3.453) 3.469 2.554 ( 0.000 0.725 2.333) 2.443 2.632 ( 0.000 -0.840 -2.702) 2.830 2.637 ( 0.000 0.438 -0.400) 0.593 2.983 ( 0.000 8.159 2.528) 8.541 2.993 ( 0.000 3.564 0.438) 3.591 3.126 ( 0.000 0.315 1.532) 1.564 3.167 ( 0.000 1.583 -1.965) 2.524 3.239 ( 0.000 2.777 4.535) 5.318 3.321 ( 0.000 4.677 -1.951) 5.068 3.624 ( 0.000 -0.745 1.153) 1.373 3.667 ( 0.000 -2.749 -2.756) 3.892 3.733 ( 0.000 1.287 3.233) 3.479 3.796 ( 0.000 0.761 -2.826) 2.926 3.845 ( 0.000 -5.766 3.965) 6.998 3.929 ( 0.000 -4.406 -3.419) 5.577 3.987 ( 0.000 -1.413 2.791) 3.128 4.033 ( 0.000 -6.730 -1.901) 6.993 ======================= Grid point 183 (66/72) ======================= q-point: ( 0.17 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -1.717 3.078 4.209) 5.490 1.082 ( -2.370 1.461 -3.180) 4.227 1.184 ( -9.088 3.622 0.807) 9.816 1.235 ( -8.106 1.366 -2.376) 8.557 1.478 ( -2.116 6.142 5.076) 8.244 1.568 ( -2.507 4.352 -0.579) 5.056 1.577 ( -2.076 2.245 1.585) 3.444 1.643 ( -5.290 0.486 -3.948) 6.618 1.795 ( 0.502 -0.587 2.896) 2.998 1.840 ( 1.201 -1.821 -2.446) 3.278 1.946 ( -2.716 -6.548 1.916) 7.343 2.051 ( 0.532 -5.825 -4.843) 7.594 2.070 ( 2.833 2.444 1.543) 4.048 2.121 ( 1.760 2.545 -4.113) 5.147 2.212 ( 3.835 -3.414 2.263) 5.611 2.278 ( 4.313 -3.690 -3.894) 6.883 2.386 ( 3.316 0.696 2.012) 3.940 2.454 ( -0.774 -2.803 -3.841) 4.818 2.513 ( 0.707 -0.320 4.652) 4.716 2.579 ( 4.761 -0.503 -0.563) 4.820 2.661 ( 2.144 -0.971 -1.168) 2.627 2.678 ( 3.048 -1.310 -1.692) 3.724 2.952 ( -2.016 7.697 2.468) 8.331 2.978 ( -1.056 4.052 -0.423) 4.209 3.130 ( -0.329 1.128 3.235) 3.442 3.187 ( 1.190 0.069 -1.841) 2.193 3.226 ( -0.864 1.415 3.123) 3.536 3.289 ( -3.236 4.151 -1.488) 5.470 3.631 ( 0.585 -1.006 0.934) 1.492 3.662 ( -0.203 -1.512 -1.633) 2.235 3.734 ( -0.148 -0.942 2.764) 2.924 3.794 ( -0.225 0.673 -2.377) 2.481 3.854 ( 0.984 -4.180 1.950) 4.716 3.904 ( -1.778 -4.872 -2.133) 5.608 3.985 ( -0.443 -1.445 2.277) 2.733 4.026 ( -0.834 -5.721 -1.686) 6.022 ======================= Grid point 184 (67/72) ======================= q-point: ( 0.33 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( -4.197 1.688 3.641) 5.807 0.974 ( -6.192 2.019 1.199) 6.622 1.046 ( -4.261 -0.947 -1.324) 4.561 1.097 ( -5.264 -4.733 -3.747) 8.009 1.452 ( -0.105 4.810 4.948) 6.902 1.489 ( -3.140 3.195 1.369) 4.684 1.519 ( -3.972 2.780 -0.764) 4.908 1.555 ( -2.560 4.443 -3.039) 5.960 1.811 ( 1.101 0.034 1.031) 1.508 1.854 ( -0.136 -1.716 -2.184) 2.781 1.928 ( 0.720 -3.991 -2.071) 4.554 2.006 ( -2.862 -5.822 -7.501) 9.917 2.132 ( 2.801 1.233 3.103) 4.358 2.189 ( 3.619 0.615 -1.954) 4.159 2.245 ( -1.006 -0.497 3.488) 3.664 2.324 ( -1.970 -2.232 -3.689) 4.740 2.436 ( 4.417 0.693 0.465) 4.495 2.457 ( 2.468 -0.593 -1.300) 2.852 2.583 ( 2.240 1.589 4.357) 5.151 2.659 ( -1.744 0.156 -2.796) 3.298 2.730 ( 4.383 1.734 1.336) 4.900 2.749 ( 8.587 0.070 -0.228) 8.591 2.935 ( -0.159 6.382 3.330) 7.201 2.977 ( 0.848 3.576 -1.337) 3.911 3.095 ( -2.305 2.117 3.991) 5.072 3.184 ( -4.144 2.993 -3.276) 6.071 3.205 ( -1.741 -2.913 1.282) 3.628 3.212 ( -1.153 -3.927 0.525) 4.126 3.643 ( 0.635 -0.201 0.891) 1.113 3.665 ( 0.218 -0.061 -0.772) 0.804 3.729 ( 0.052 -4.135 1.366) 4.355 3.779 ( -1.401 -1.780 -2.708) 3.531 3.886 ( 1.517 -2.480 0.126) 2.909 3.887 ( 1.063 -2.705 0.064) 2.907 3.964 ( -1.578 -1.599 1.864) 2.919 3.995 ( -2.139 -4.032 -1.169) 4.711 ======================= Grid point 185 (68/72) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -0.971 0.291 3.366) 3.516 0.896 ( 0.971 0.291 3.366) 3.516 1.017 ( -1.750 -4.324 -2.983) 5.537 1.017 ( 1.750 -4.324 -2.983) 5.537 1.454 ( -0.733 4.952 2.201) 5.469 1.454 ( 0.733 4.952 2.201) 5.469 1.503 ( -2.201 3.636 -0.984) 4.363 1.503 ( 2.201 3.636 -0.984) 4.363 1.837 ( -1.273 -0.317 -1.478) 1.976 1.837 ( 1.273 -0.317 -1.478) 1.976 1.957 ( -1.905 -4.521 -5.260) 7.193 1.957 ( 1.905 -4.521 -5.260) 7.193 2.193 ( -3.190 0.680 3.687) 4.923 2.193 ( 3.190 0.680 3.687) 4.923 2.260 ( -3.430 -2.570 -2.443) 4.933 2.260 ( 3.430 -2.570 -2.443) 4.933 2.521 ( -2.398 2.365 0.327) 3.384 2.521 ( 2.398 2.365 0.327) 3.384 2.578 ( -3.737 -0.470 -1.006) 3.898 2.578 ( 3.737 -0.470 -1.006) 3.898 2.857 ( -5.470 6.941 4.366) 9.857 2.857 ( 5.470 6.941 4.366) 9.857 2.938 ( -5.824 3.346 -0.561) 6.741 2.938 ( 5.824 3.346 -0.561) 6.741 3.095 ( -2.445 -0.113 0.816) 2.580 3.095 ( 2.445 -0.113 0.816) 2.580 3.193 ( -0.227 -5.486 -0.629) 5.527 3.193 ( 0.227 -5.486 -0.629) 5.527 3.659 ( -0.765 0.605 0.399) 1.054 3.659 ( 0.765 0.605 0.399) 1.054 3.746 ( -1.510 -4.743 -1.272) 5.138 3.746 ( 1.510 -4.743 -1.272) 5.138 3.913 ( -1.161 -0.375 0.664) 1.389 3.913 ( 1.161 -0.375 0.664) 1.389 3.948 ( -1.797 -3.427 -0.074) 3.870 3.948 ( 1.797 -3.427 -0.074) 3.870 ======================= Grid point 189 (69/72) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 0.000 -2.246 -0.192) 2.254 1.079 ( 0.000 2.246 -0.192) 2.254 1.379 ( 0.000 -1.397 -0.933) 1.680 1.379 ( 0.000 1.397 -0.933) 1.680 1.626 ( 0.000 -2.571 4.649) 5.313 1.626 ( 0.000 2.571 4.649) 5.313 1.681 ( 0.000 -5.235 1.493) 5.443 1.681 ( 0.000 5.235 1.493) 5.443 1.821 ( 0.000 -0.491 0.389) 0.626 1.821 ( 0.000 0.491 0.389) 0.626 1.861 ( 0.000 -5.287 -3.746) 6.480 1.861 ( 0.000 5.287 -3.746) 6.480 2.085 ( 0.000 -1.063 1.637) 1.952 2.085 ( 0.000 1.063 1.637) 1.952 2.160 ( 0.000 -2.786 -4.567) 5.350 2.160 ( 0.000 2.786 -4.567) 5.350 2.357 ( 0.000 -2.535 -4.259) 4.957 2.357 ( 0.000 2.535 -4.259) 4.957 2.541 ( 0.000 -1.603 4.911) 5.166 2.541 ( 0.000 1.603 4.911) 5.166 2.630 ( 0.000 -0.532 -2.512) 2.568 2.630 ( 0.000 0.532 -2.512) 2.568 3.021 ( 0.000 -0.775 -0.227) 0.807 3.021 ( 0.000 0.775 -0.227) 0.807 3.180 ( 0.000 -1.409 0.702) 1.574 3.180 ( 0.000 1.409 0.702) 1.574 3.344 ( 0.000 -4.754 5.789) 7.491 3.344 ( 0.000 4.754 5.789) 7.491 3.629 ( 0.000 -0.513 -0.546) 0.749 3.629 ( 0.000 0.513 -0.546) 0.749 3.766 ( 0.000 -6.490 -3.382) 7.319 3.766 ( 0.000 6.490 -3.382) 7.319 3.800 ( 0.000 -0.370 -0.444) 0.578 3.800 ( 0.000 0.370 -0.444) 0.578 3.989 ( 0.000 -0.571 1.006) 1.157 3.989 ( 0.000 0.571 1.006) 1.157 ======================= Grid point 191 (70/72) ======================= q-point: ( 0.17 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -2.032 -2.446 -0.405) 3.206 1.061 ( -2.032 2.446 -0.405) 3.206 1.236 ( -11.115 -1.378 -0.789) 11.227 1.236 ( -11.115 1.378 -0.789) 11.227 1.590 ( -3.800 -0.943 3.194) 5.053 1.590 ( -3.800 0.943 3.194) 5.053 1.634 ( -2.764 -3.752 2.611) 5.342 1.634 ( -2.764 3.752 2.611) 5.342 1.824 ( 0.493 -0.955 -1.416) 1.777 1.824 ( 0.493 0.955 -1.416) 1.777 1.876 ( 0.305 -6.520 -4.991) 8.216 1.876 ( 0.305 6.520 -4.991) 8.216 2.135 ( 2.418 -3.076 2.135) 4.457 2.135 ( 2.418 3.076 2.135) 4.457 2.210 ( 5.079 -3.094 -3.859) 7.090 2.210 ( 5.079 3.094 -3.859) 7.090 2.411 ( 2.978 -1.467 -1.262) 3.552 2.411 ( 2.978 1.467 -1.262) 3.552 2.545 ( 2.721 -2.465 3.741) 5.242 2.545 ( 2.721 2.465 3.741) 5.242 2.656 ( 2.121 -0.636 -2.357) 3.234 2.656 ( 2.121 0.636 -2.357) 3.234 3.005 ( -1.140 -0.781 -0.401) 1.439 3.005 ( -1.140 0.781 -0.401) 1.439 3.177 ( -0.531 -1.600 1.015) 1.967 3.177 ( -0.531 1.600 1.015) 1.967 3.312 ( -3.307 -4.059 5.119) 7.322 3.312 ( -3.307 4.059 5.119) 7.322 3.632 ( 0.384 -0.738 -0.782) 1.142 3.632 ( 0.384 0.738 -0.782) 1.142 3.748 ( -1.540 -5.086 -2.854) 6.032 3.748 ( -1.540 5.086 -2.854) 6.032 3.816 ( 1.504 -0.145 -0.267) 1.535 3.816 ( 1.504 0.145 -0.267) 1.535 3.983 ( -0.697 -0.540 0.862) 1.233 3.983 ( -0.697 0.540 0.862) 1.233 ======================= Grid point 193 (71/72) ======================= q-point: ( 0.33 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -4.380 -2.584 -0.157) 5.088 0.991 ( -4.380 2.584 -0.157) 5.088 1.024 ( -8.156 -0.925 -0.937) 8.261 1.024 ( -8.156 0.925 -0.937) 8.261 1.526 ( -1.433 -1.186 2.224) 2.900 1.526 ( -1.433 1.186 2.224) 2.900 1.579 ( -2.685 -2.587 1.468) 4.007 1.579 ( -2.685 2.587 1.468) 4.007 1.841 ( 0.964 -0.738 -2.991) 3.228 1.841 ( 0.964 0.738 -2.991) 3.228 1.871 ( -0.487 -3.949 -5.284) 6.614 1.871 ( -0.487 3.949 -5.284) 6.614 2.171 ( 1.679 -1.780 1.109) 2.686 2.171 ( 1.679 1.780 1.109) 2.686 2.271 ( -1.099 -2.464 -0.428) 2.732 2.271 ( -1.099 2.464 -0.428) 2.732 2.450 ( 4.101 -0.442 0.182) 4.129 2.450 ( 4.101 0.442 0.182) 4.129 2.643 ( -0.560 -2.558 1.124) 2.850 2.643 ( -0.560 2.558 1.124) 2.850 2.740 ( 10.132 -0.407 0.287) 10.144 2.740 ( 10.132 0.407 0.287) 10.144 3.003 ( 1.198 -0.994 -0.315) 1.588 3.003 ( 1.198 0.994 -0.315) 1.588 3.144 ( -2.988 -2.274 2.469) 4.494 3.144 ( -2.988 2.274 2.469) 4.494 3.211 ( -6.141 -1.656 1.771) 6.602 3.211 ( -6.141 1.656 1.771) 6.602 3.648 ( 1.196 -0.919 -0.941) 1.778 3.648 ( 1.196 0.919 -0.941) 1.778 3.712 ( -1.816 -2.997 -1.881) 3.977 3.712 ( -1.816 2.997 -1.881) 3.977 3.858 ( 2.469 -0.316 0.111) 2.492 3.858 ( 2.469 0.316 0.111) 2.492 3.957 ( -1.813 -0.553 0.632) 1.998 3.957 ( -1.813 0.553 0.632) 1.998 ======================= Grid point 195 (72/72) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -0.357 -3.314 -0.363) 3.353 0.936 ( 0.334 -3.314 -0.363) 3.350 0.936 ( -0.334 3.314 -0.363) 3.350 0.936 ( 0.357 3.314 -0.363) 3.353 1.532 ( -1.633 -1.678 1.173) 2.619 1.532 ( 1.374 -1.619 1.173) 2.426 1.532 ( -1.374 1.619 1.173) 2.426 1.532 ( 1.633 1.678 1.173) 2.619 1.859 ( -0.395 -3.523 -4.333) 5.598 1.859 ( 0.266 -3.520 -4.333) 5.589 1.859 ( -0.266 3.520 -4.333) 5.589 1.859 ( 0.395 3.523 -4.333) 5.598 2.216 ( -2.831 -1.573 0.897) 3.361 2.216 ( 0.644 -0.757 0.897) 1.339 2.216 ( -0.644 0.757 0.897) 1.339 2.216 ( 2.831 1.573 0.897) 3.361 2.564 ( -5.581 -1.285 -0.303) 5.735 2.564 ( -5.128 0.664 -0.303) 5.180 2.564 ( 5.128 -0.664 -0.303) 5.180 2.564 ( 5.581 1.285 -0.303) 5.735 2.957 ( -8.739 -2.565 3.505) 9.759 2.957 ( -8.568 2.416 3.505) 9.567 2.957 ( 8.568 -2.416 3.505) 9.567 2.957 ( 8.739 2.565 3.505) 9.759 3.112 ( -2.060 -2.495 -0.759) 3.323 3.112 ( -0.121 -2.273 -0.759) 2.400 3.112 ( 0.121 2.273 -0.759) 2.400 3.112 ( 2.060 2.495 -0.759) 3.323 3.677 ( -1.427 -1.924 -1.184) 2.672 3.677 ( 0.843 -1.836 -1.184) 2.342 3.677 ( -0.843 1.836 -1.184) 2.342 3.677 ( 1.427 1.924 -1.184) 2.672 3.911 ( -2.576 -0.519 0.412) 2.660 3.911 ( -2.482 0.388 0.412) 2.546 3.911 ( 2.482 -0.388 0.412) 2.546 3.911 ( 2.576 0.519 0.412) 2.660 =================== 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 3/10800 10.0 46.231 32.467 34.903 0.000 0.000 -0.000 3/10800 20.0 9.698 7.230 7.895 0.000 0.000 -0.000 3/10800 30.0 4.828 3.843 3.929 0.000 0.000 -0.000 3/10800 40.0 3.224 2.699 2.644 0.000 0.000 -0.000 3/10800 50.0 2.451 2.127 2.032 0.000 0.000 -0.000 3/10800 60.0 1.993 1.775 1.669 0.000 0.000 -0.000 3/10800 70.0 1.687 1.530 1.424 0.000 0.000 -0.000 3/10800 80.0 1.467 1.348 1.246 0.000 0.000 -0.000 3/10800 90.0 1.299 1.206 1.109 0.000 0.000 -0.000 3/10800 100.0 1.166 1.091 1.000 0.000 0.000 -0.000 3/10800 110.0 1.059 0.996 0.911 0.000 0.000 -0.000 3/10800 120.0 0.970 0.917 0.837 0.000 0.000 -0.000 3/10800 130.0 0.895 0.849 0.774 0.000 0.000 -0.000 3/10800 140.0 0.831 0.790 0.720 0.000 0.000 -0.000 3/10800 150.0 0.775 0.739 0.673 0.000 0.000 -0.000 3/10800 160.0 0.727 0.695 0.631 0.000 0.000 -0.000 3/10800 170.0 0.684 0.655 0.595 0.000 0.000 -0.000 3/10800 180.0 0.646 0.619 0.562 0.000 0.000 -0.000 3/10800 190.0 0.612 0.587 0.533 0.000 0.000 -0.000 3/10800 200.0 0.581 0.559 0.507 0.000 0.000 -0.000 3/10800 210.0 0.554 0.533 0.483 0.000 0.000 -0.000 3/10800 220.0 0.529 0.509 0.461 0.000 0.000 -0.000 3/10800 230.0 0.506 0.487 0.441 0.000 0.000 -0.000 3/10800 240.0 0.485 0.467 0.423 0.000 0.000 -0.000 3/10800 250.0 0.465 0.449 0.407 0.000 0.000 -0.000 3/10800 260.0 0.447 0.432 0.391 0.000 0.000 -0.000 3/10800 270.0 0.431 0.416 0.377 0.000 0.000 -0.000 3/10800 280.0 0.415 0.401 0.363 0.000 0.000 -0.000 3/10800 290.0 0.401 0.388 0.351 0.000 0.000 -0.000 3/10800 300.0 0.388 0.375 0.339 0.000 0.000 -0.000 3/10800 310.0 0.375 0.363 0.328 0.000 0.000 -0.000 3/10800 320.0 0.364 0.352 0.318 0.000 0.000 -0.000 3/10800 330.0 0.353 0.341 0.309 0.000 0.000 -0.000 3/10800 340.0 0.342 0.331 0.300 0.000 0.000 -0.000 3/10800 350.0 0.333 0.322 0.291 0.000 0.000 -0.000 3/10800 360.0 0.323 0.313 0.283 0.000 0.000 -0.000 3/10800 370.0 0.315 0.305 0.276 0.000 0.000 -0.000 3/10800 380.0 0.306 0.297 0.268 0.000 0.000 -0.000 3/10800 390.0 0.298 0.289 0.261 0.000 0.000 -0.000 3/10800 400.0 0.291 0.282 0.255 0.000 0.000 -0.000 3/10800 410.0 0.284 0.275 0.249 0.000 0.000 -0.000 3/10800 420.0 0.277 0.269 0.243 0.000 0.000 -0.000 3/10800 430.0 0.271 0.262 0.237 0.000 0.000 -0.000 3/10800 440.0 0.265 0.256 0.232 0.000 0.000 -0.000 3/10800 450.0 0.259 0.251 0.227 0.000 0.000 -0.000 3/10800 460.0 0.253 0.245 0.222 0.000 0.000 -0.000 3/10800 470.0 0.248 0.240 0.217 0.000 0.000 -0.000 3/10800 480.0 0.243 0.235 0.213 0.000 0.000 -0.000 3/10800 490.0 0.238 0.230 0.208 0.000 0.000 -0.000 3/10800 500.0 0.233 0.226 0.204 0.000 0.000 -0.000 3/10800 510.0 0.228 0.221 0.200 0.000 0.000 -0.000 3/10800 520.0 0.224 0.217 0.196 0.000 0.000 -0.000 3/10800 530.0 0.220 0.213 0.193 0.000 0.000 -0.000 3/10800 540.0 0.216 0.209 0.189 0.000 0.000 -0.000 3/10800 550.0 0.212 0.205 0.186 0.000 0.000 -0.000 3/10800 560.0 0.208 0.202 0.182 0.000 0.000 -0.000 3/10800 570.0 0.204 0.198 0.179 0.000 0.000 -0.000 3/10800 580.0 0.201 0.195 0.176 0.000 0.000 -0.000 3/10800 590.0 0.197 0.191 0.173 0.000 0.000 -0.000 3/10800 600.0 0.194 0.188 0.170 0.000 0.000 -0.000 3/10800 610.0 0.191 0.185 0.167 0.000 0.000 -0.000 3/10800 620.0 0.188 0.182 0.165 0.000 0.000 -0.000 3/10800 630.0 0.185 0.179 0.162 0.000 0.000 -0.000 3/10800 640.0 0.182 0.177 0.160 0.000 0.000 -0.000 3/10800 650.0 0.179 0.174 0.157 0.000 0.000 -0.000 3/10800 660.0 0.176 0.171 0.155 0.000 0.000 -0.000 3/10800 670.0 0.174 0.169 0.152 0.000 0.000 -0.000 3/10800 680.0 0.171 0.166 0.150 0.000 0.000 -0.000 3/10800 690.0 0.169 0.164 0.148 0.000 0.000 -0.000 3/10800 700.0 0.166 0.161 0.146 0.000 0.000 -0.000 3/10800 710.0 0.164 0.159 0.144 0.000 0.000 -0.000 3/10800 720.0 0.162 0.157 0.142 0.000 0.000 -0.000 3/10800 730.0 0.160 0.155 0.140 0.000 0.000 -0.000 3/10800 740.0 0.157 0.153 0.138 0.000 0.000 -0.000 3/10800 750.0 0.155 0.151 0.136 0.000 0.000 -0.000 3/10800 760.0 0.153 0.149 0.134 0.000 0.000 -0.000 3/10800 770.0 0.151 0.147 0.133 0.000 0.000 -0.000 3/10800 780.0 0.149 0.145 0.131 0.000 0.000 -0.000 3/10800 790.0 0.147 0.143 0.129 0.000 0.000 -0.000 3/10800 800.0 0.146 0.141 0.128 0.000 0.000 -0.000 3/10800 810.0 0.144 0.140 0.126 0.000 0.000 -0.000 3/10800 820.0 0.142 0.138 0.125 0.000 0.000 -0.000 3/10800 830.0 0.140 0.136 0.123 0.000 0.000 -0.000 3/10800 840.0 0.139 0.135 0.122 0.000 0.000 -0.000 3/10800 850.0 0.137 0.133 0.120 0.000 0.000 -0.000 3/10800 860.0 0.135 0.132 0.119 0.000 0.000 -0.000 3/10800 870.0 0.134 0.130 0.118 0.000 0.000 -0.000 3/10800 880.0 0.132 0.129 0.116 0.000 0.000 -0.000 3/10800 890.0 0.131 0.127 0.115 0.000 0.000 -0.000 3/10800 900.0 0.129 0.126 0.114 0.000 0.000 -0.000 3/10800 910.0 0.128 0.124 0.112 0.000 0.000 -0.000 3/10800 920.0 0.127 0.123 0.111 0.000 0.000 -0.000 3/10800 930.0 0.125 0.122 0.110 0.000 0.000 -0.000 3/10800 940.0 0.124 0.120 0.109 0.000 0.000 -0.000 3/10800 950.0 0.123 0.119 0.108 0.000 0.000 -0.000 3/10800 960.0 0.121 0.118 0.107 0.000 0.000 -0.000 3/10800 970.0 0.120 0.117 0.105 0.000 0.000 -0.000 3/10800 980.0 0.119 0.115 0.104 0.000 0.000 -0.000 3/10800 990.0 0.118 0.114 0.103 0.000 0.000 -0.000 3/10800 1000.0 0.117 0.113 0.102 0.000 0.000 -0.000 3/10800 Thermal conductivity related properties were written into "kappa-m6105.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:23:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|