----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:45:19]------------------------- 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 7.922751880000002 0.000000000000000 0.000000000000000 b 0.000000000000000 4.673753730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.555820210000000 Atomic positions (fractional): *1 Br 0.51507357449215 0.25000000000000 0.33919715408673 79.904 2 Br 0.48492642550785 0.75000000000000 0.66080284591327 79.904 3 Br 0.01507357449215 0.25000000000000 0.16080284591327 79.904 4 Br 0.98492642550785 0.75000000000000 0.83919715408673 79.904 *5 Br 0.35880272942180 0.75000000000000 0.08212613214671 79.904 6 Br 0.64119727057820 0.25000000000000 0.91787386785329 79.904 7 Br 0.85880272942180 0.75000000000000 0.41787386785329 79.904 8 Br 0.14119727057820 0.25000000000000 0.58212613214671 79.904 *9 Pb 0.73419121691276 0.25000000000000 0.58982099440091 207.200 10 Pb 0.26580878308724 0.75000000000000 0.41017900559909 207.200 11 Pb 0.23419121691276 0.25000000000000 0.91017900559909 207.200 12 Pb 0.76580878308724 0.75000000000000 0.08982099440091 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.922751880000002 0.000000000000000 0.000000000000000 b 0.000000000000000 4.673753730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.555820210000000 Atomic positions (fractional): *1 Br 0.51507357449215 0.25000000000000 0.33919715408673 79.904 > 1 2 Br 0.48492642550785 0.75000000000000 0.66080284591327 79.904 > 2 3 Br 0.01507357449215 0.25000000000000 0.16080284591327 79.904 > 3 4 Br 0.98492642550785 0.75000000000000 0.83919715408673 79.904 > 4 *5 Br 0.35880272942180 0.75000000000000 0.08212613214671 79.904 > 5 6 Br 0.64119727057820 0.25000000000000 0.91787386785329 79.904 > 6 7 Br 0.85880272942180 0.75000000000000 0.41787386785329 79.904 > 7 8 Br 0.14119727057820 0.25000000000000 0.58212613214671 79.904 > 8 *9 Pb 0.73419121691276 0.25000000000000 0.58982099440091 207.200 > 9 10 Pb 0.26580878308724 0.75000000000000 0.41017900559909 207.200 > 10 11 Pb 0.23419121691276 0.25000000000000 0.91017900559909 207.200 > 11 12 Pb 0.76580878308724 0.75000000000000 0.08982099440091 207.200 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.845503760000003 0.000000000000000 0.000000000000000 b 0.000000000000000 14.021261189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.111640420000001 Atomic positions (fractional): *1 Br 0.25753678724608 0.08333333333333 0.16959857704336 79.904 > 1 2 Br 0.75753678724608 0.08333333333333 0.16959857704336 79.904 > 1 3 Br 0.25753678724608 0.41666666666667 0.16959857704336 79.904 > 1 4 Br 0.75753678724608 0.41666666666667 0.16959857704336 79.904 > 1 5 Br 0.25753678724608 0.75000000000000 0.16959857704336 79.904 > 1 6 Br 0.75753678724608 0.75000000000000 0.16959857704336 79.904 > 1 7 Br 0.25753678724608 0.08333333333333 0.66959857704336 79.904 > 1 8 Br 0.75753678724608 0.08333333333333 0.66959857704336 79.904 > 1 9 Br 0.25753678724608 0.41666666666667 0.66959857704336 79.904 > 1 10 Br 0.75753678724608 0.41666666666667 0.66959857704336 79.904 > 1 11 Br 0.25753678724608 0.75000000000000 0.66959857704336 79.904 > 1 12 Br 0.75753678724608 0.75000000000000 0.66959857704336 79.904 > 1 13 Br 0.24246321275392 0.25000000000000 0.33040142295664 79.904 > 2 14 Br 0.74246321275392 0.25000000000000 0.33040142295664 79.904 > 2 15 Br 0.24246321275392 0.58333333333333 0.33040142295664 79.904 > 2 16 Br 0.74246321275392 0.58333333333333 0.33040142295664 79.904 > 2 17 Br 0.24246321275392 0.91666666666667 0.33040142295664 79.904 > 2 18 Br 0.74246321275392 0.91666666666667 0.33040142295664 79.904 > 2 19 Br 0.24246321275392 0.25000000000000 0.83040142295664 79.904 > 2 20 Br 0.74246321275392 0.25000000000000 0.83040142295664 79.904 > 2 21 Br 0.24246321275392 0.58333333333333 0.83040142295664 79.904 > 2 22 Br 0.74246321275392 0.58333333333333 0.83040142295664 79.904 > 2 23 Br 0.24246321275392 0.91666666666667 0.83040142295664 79.904 > 2 24 Br 0.74246321275392 0.91666666666667 0.83040142295664 79.904 > 2 25 Br 0.00753678724608 0.08333333333333 0.08040142295664 79.904 > 3 26 Br 0.50753678724608 0.08333333333333 0.08040142295664 79.904 > 3 27 Br 0.00753678724608 0.41666666666667 0.08040142295664 79.904 > 3 28 Br 0.50753678724608 0.41666666666667 0.08040142295664 79.904 > 3 29 Br 0.00753678724608 0.75000000000000 0.08040142295664 79.904 > 3 30 Br 0.50753678724608 0.75000000000000 0.08040142295664 79.904 > 3 31 Br 0.00753678724608 0.08333333333333 0.58040142295664 79.904 > 3 32 Br 0.50753678724608 0.08333333333333 0.58040142295664 79.904 > 3 33 Br 0.00753678724608 0.41666666666667 0.58040142295664 79.904 > 3 34 Br 0.50753678724608 0.41666666666667 0.58040142295664 79.904 > 3 35 Br 0.00753678724608 0.75000000000000 0.58040142295664 79.904 > 3 36 Br 0.50753678724608 0.75000000000000 0.58040142295664 79.904 > 3 37 Br 0.49246321275392 0.25000000000000 0.41959857704336 79.904 > 4 38 Br 0.99246321275392 0.25000000000000 0.41959857704336 79.904 > 4 39 Br 0.49246321275392 0.58333333333333 0.41959857704336 79.904 > 4 40 Br 0.99246321275392 0.58333333333333 0.41959857704336 79.904 > 4 41 Br 0.49246321275392 0.91666666666667 0.41959857704336 79.904 > 4 42 Br 0.99246321275392 0.91666666666667 0.41959857704336 79.904 > 4 43 Br 0.49246321275392 0.25000000000000 0.91959857704336 79.904 > 4 44 Br 0.99246321275392 0.25000000000000 0.91959857704336 79.904 > 4 45 Br 0.49246321275392 0.58333333333333 0.91959857704336 79.904 > 4 46 Br 0.99246321275392 0.58333333333333 0.91959857704336 79.904 > 4 47 Br 0.49246321275392 0.91666666666667 0.91959857704336 79.904 > 4 48 Br 0.99246321275392 0.91666666666667 0.91959857704336 79.904 > 4 *49 Br 0.17940136471090 0.25000000000000 0.04106306607336 79.904 > 5 50 Br 0.67940136471090 0.25000000000000 0.04106306607336 79.904 > 5 51 Br 0.17940136471090 0.58333333333333 0.04106306607336 79.904 > 5 52 Br 0.67940136471090 0.58333333333333 0.04106306607336 79.904 > 5 53 Br 0.17940136471090 0.91666666666667 0.04106306607336 79.904 > 5 54 Br 0.67940136471090 0.91666666666667 0.04106306607336 79.904 > 5 55 Br 0.17940136471090 0.25000000000000 0.54106306607336 79.904 > 5 56 Br 0.67940136471090 0.25000000000000 0.54106306607336 79.904 > 5 57 Br 0.17940136471090 0.58333333333333 0.54106306607336 79.904 > 5 58 Br 0.67940136471090 0.58333333333333 0.54106306607336 79.904 > 5 59 Br 0.17940136471090 0.91666666666667 0.54106306607336 79.904 > 5 60 Br 0.67940136471090 0.91666666666667 0.54106306607336 79.904 > 5 61 Br 0.32059863528910 0.08333333333333 0.45893693392664 79.904 > 6 62 Br 0.82059863528910 0.08333333333333 0.45893693392664 79.904 > 6 63 Br 0.32059863528910 0.41666666666667 0.45893693392664 79.904 > 6 64 Br 0.82059863528910 0.41666666666667 0.45893693392664 79.904 > 6 65 Br 0.32059863528910 0.75000000000000 0.45893693392664 79.904 > 6 66 Br 0.82059863528910 0.75000000000000 0.45893693392664 79.904 > 6 67 Br 0.32059863528910 0.08333333333333 0.95893693392664 79.904 > 6 68 Br 0.82059863528910 0.08333333333333 0.95893693392664 79.904 > 6 69 Br 0.32059863528910 0.41666666666667 0.95893693392664 79.904 > 6 70 Br 0.82059863528910 0.41666666666667 0.95893693392664 79.904 > 6 71 Br 0.32059863528910 0.75000000000000 0.95893693392664 79.904 > 6 72 Br 0.82059863528910 0.75000000000000 0.95893693392664 79.904 > 6 73 Br 0.42940136471090 0.25000000000000 0.20893693392664 79.904 > 7 74 Br 0.92940136471090 0.25000000000000 0.20893693392664 79.904 > 7 75 Br 0.42940136471090 0.58333333333333 0.20893693392664 79.904 > 7 76 Br 0.92940136471090 0.58333333333333 0.20893693392664 79.904 > 7 77 Br 0.42940136471090 0.91666666666667 0.20893693392664 79.904 > 7 78 Br 0.92940136471090 0.91666666666667 0.20893693392664 79.904 > 7 79 Br 0.42940136471090 0.25000000000000 0.70893693392664 79.904 > 7 80 Br 0.92940136471090 0.25000000000000 0.70893693392664 79.904 > 7 81 Br 0.42940136471090 0.58333333333333 0.70893693392664 79.904 > 7 82 Br 0.92940136471090 0.58333333333333 0.70893693392664 79.904 > 7 83 Br 0.42940136471090 0.91666666666667 0.70893693392664 79.904 > 7 84 Br 0.92940136471090 0.91666666666667 0.70893693392664 79.904 > 7 85 Br 0.07059863528910 0.08333333333333 0.29106306607336 79.904 > 8 86 Br 0.57059863528910 0.08333333333333 0.29106306607336 79.904 > 8 87 Br 0.07059863528910 0.41666666666667 0.29106306607336 79.904 > 8 88 Br 0.57059863528910 0.41666666666667 0.29106306607336 79.904 > 8 89 Br 0.07059863528910 0.75000000000000 0.29106306607336 79.904 > 8 90 Br 0.57059863528910 0.75000000000000 0.29106306607336 79.904 > 8 91 Br 0.07059863528910 0.08333333333333 0.79106306607336 79.904 > 8 92 Br 0.57059863528910 0.08333333333333 0.79106306607336 79.904 > 8 93 Br 0.07059863528910 0.41666666666667 0.79106306607336 79.904 > 8 94 Br 0.57059863528910 0.41666666666667 0.79106306607336 79.904 > 8 95 Br 0.07059863528910 0.75000000000000 0.79106306607336 79.904 > 8 96 Br 0.57059863528910 0.75000000000000 0.79106306607336 79.904 > 8 *97 Pb 0.36709560845638 0.08333333333333 0.29491049720046 207.200 > 9 98 Pb 0.86709560845638 0.08333333333333 0.29491049720046 207.200 > 9 99 Pb 0.36709560845638 0.41666666666667 0.29491049720046 207.200 > 9 100 Pb 0.86709560845638 0.41666666666667 0.29491049720046 207.200 > 9 101 Pb 0.36709560845638 0.75000000000000 0.29491049720046 207.200 > 9 102 Pb 0.86709560845638 0.75000000000000 0.29491049720046 207.200 > 9 103 Pb 0.36709560845638 0.08333333333333 0.79491049720046 207.200 > 9 104 Pb 0.86709560845638 0.08333333333333 0.79491049720046 207.200 > 9 105 Pb 0.36709560845638 0.41666666666667 0.79491049720046 207.200 > 9 106 Pb 0.86709560845638 0.41666666666667 0.79491049720046 207.200 > 9 107 Pb 0.36709560845638 0.75000000000000 0.79491049720046 207.200 > 9 108 Pb 0.86709560845638 0.75000000000000 0.79491049720046 207.200 > 9 109 Pb 0.13290439154362 0.25000000000000 0.20508950279954 207.200 > 10 110 Pb 0.63290439154362 0.25000000000000 0.20508950279954 207.200 > 10 111 Pb 0.13290439154362 0.58333333333333 0.20508950279954 207.200 > 10 112 Pb 0.63290439154362 0.58333333333333 0.20508950279954 207.200 > 10 113 Pb 0.13290439154362 0.91666666666667 0.20508950279954 207.200 > 10 114 Pb 0.63290439154362 0.91666666666667 0.20508950279954 207.200 > 10 115 Pb 0.13290439154362 0.25000000000000 0.70508950279954 207.200 > 10 116 Pb 0.63290439154362 0.25000000000000 0.70508950279954 207.200 > 10 117 Pb 0.13290439154362 0.58333333333333 0.70508950279954 207.200 > 10 118 Pb 0.63290439154362 0.58333333333333 0.70508950279954 207.200 > 10 119 Pb 0.13290439154362 0.91666666666667 0.70508950279954 207.200 > 10 120 Pb 0.63290439154362 0.91666666666667 0.70508950279954 207.200 > 10 121 Pb 0.11709560845638 0.08333333333333 0.45508950279954 207.200 > 11 122 Pb 0.61709560845638 0.08333333333333 0.45508950279954 207.200 > 11 123 Pb 0.11709560845638 0.41666666666667 0.45508950279954 207.200 > 11 124 Pb 0.61709560845638 0.41666666666667 0.45508950279954 207.200 > 11 125 Pb 0.11709560845638 0.75000000000000 0.45508950279954 207.200 > 11 126 Pb 0.61709560845638 0.75000000000000 0.45508950279954 207.200 > 11 127 Pb 0.11709560845638 0.08333333333333 0.95508950279954 207.200 > 11 128 Pb 0.61709560845638 0.08333333333333 0.95508950279954 207.200 > 11 129 Pb 0.11709560845638 0.41666666666667 0.95508950279954 207.200 > 11 130 Pb 0.61709560845638 0.41666666666667 0.95508950279954 207.200 > 11 131 Pb 0.11709560845638 0.75000000000000 0.95508950279954 207.200 > 11 132 Pb 0.61709560845638 0.75000000000000 0.95508950279954 207.200 > 11 133 Pb 0.38290439154362 0.25000000000000 0.04491049720046 207.200 > 12 134 Pb 0.88290439154362 0.25000000000000 0.04491049720046 207.200 > 12 135 Pb 0.38290439154362 0.58333333333333 0.04491049720046 207.200 > 12 136 Pb 0.88290439154362 0.58333333333333 0.04491049720046 207.200 > 12 137 Pb 0.38290439154362 0.91666666666667 0.04491049720046 207.200 > 12 138 Pb 0.88290439154362 0.91666666666667 0.04491049720046 207.200 > 12 139 Pb 0.38290439154362 0.25000000000000 0.54491049720046 207.200 > 12 140 Pb 0.88290439154362 0.25000000000000 0.54491049720046 207.200 > 12 141 Pb 0.38290439154362 0.58333333333333 0.54491049720046 207.200 > 12 142 Pb 0.88290439154362 0.58333333333333 0.54491049720046 207.200 > 12 143 Pb 0.38290439154362 0.91666666666667 0.54491049720046 207.200 > 12 144 Pb 0.88290439154362 0.91666666666667 0.54491049720046 207.200 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3890480 0.0000000 0.0000000 0.0000000 6.6320567 0.0000000 0.0000000 0.0000000 6.0917839 -------------------------- Born effective charges -------------------------- 1 Br -1.9562445 0.0000000 -0.3021312 0.0000000 -1.9626664 0.0000000 -0.0897143 0.0000000 -1.5453020 2 Br -1.9562445 0.0000000 -0.3021312 0.0000000 -1.9626664 0.0000000 -0.0897143 0.0000000 -1.5453020 3 Br -1.9562445 0.0000000 0.3021312 0.0000000 -1.9626664 0.0000000 0.0897143 0.0000000 -1.5453020 4 Br -1.9562445 0.0000000 0.3021312 0.0000000 -1.9626664 0.0000000 0.0897143 0.0000000 -1.5453020 5 Br -1.7911622 0.0000000 -0.4143603 0.0000000 -2.0297351 0.0000000 -0.1119227 0.0000000 -1.8764862 6 Br -1.7911622 0.0000000 -0.4143603 0.0000000 -2.0297351 0.0000000 -0.1119227 0.0000000 -1.8764862 7 Br -1.7911622 0.0000000 0.4143603 0.0000000 -2.0297351 0.0000000 0.1119227 0.0000000 -1.8764862 8 Br -1.7911622 0.0000000 0.4143603 0.0000000 -2.0297351 0.0000000 0.1119227 0.0000000 -1.8764862 9 Pb 3.7474067 0.0000000 -0.0053438 0.0000000 3.9924015 0.0000000 -0.0832240 0.0000000 3.4217882 10 Pb 3.7474067 0.0000000 -0.0053438 0.0000000 3.9924015 0.0000000 -0.0832240 0.0000000 3.4217882 11 Pb 3.7474067 0.0000000 0.0053438 0.0000000 3.9924015 0.0000000 0.0832240 0.0000000 3.4217882 12 Pb 3.7474067 0.0000000 0.0053438 0.0000000 3.9924015 0.0000000 0.0832240 0.0000000 3.4217882 ---------------------------------------------------------------------------- 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): 0.009 Solver_block: 100 / 240 - Time: 1.538 Solver_block: 200 / 240 - Time: 1.599 Solver_block: 240 / 240 - Time: 0.699 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.069 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:45:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:45:41]------------------------- 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 7.922751880000002 0.000000000000000 0.000000000000000 b 0.000000000000000 4.673753730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.555820210000000 Atomic positions (fractional): 1 Br 0.51507357449215 0.25000000000000 0.33919715408673 79.904 2 Br 0.48492642550785 0.75000000000000 0.66080284591327 79.904 3 Br 0.01507357449215 0.25000000000000 0.16080284591327 79.904 4 Br 0.98492642550785 0.75000000000000 0.83919715408673 79.904 5 Br 0.35880272942180 0.75000000000000 0.08212613214671 79.904 6 Br 0.64119727057820 0.25000000000000 0.91787386785329 79.904 7 Br 0.85880272942180 0.75000000000000 0.41787386785329 79.904 8 Br 0.14119727057820 0.25000000000000 0.58212613214671 79.904 9 Pb 0.73419121691276 0.25000000000000 0.58982099440091 207.200 10 Pb 0.26580878308724 0.75000000000000 0.41017900559909 207.200 11 Pb 0.23419121691276 0.25000000000000 0.91017900559909 207.200 12 Pb 0.76580878308724 0.75000000000000 0.08982099440091 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.845503760000003 0.000000000000000 0.000000000000000 b 0.000000000000000 14.021261189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.111640420000001 Atomic positions (fractional): 1 Br 0.25753678724608 0.08333333333333 0.16959857704336 79.904 > 1 2 Br 0.75753678724608 0.08333333333333 0.16959857704336 79.904 > 1 3 Br 0.25753678724608 0.41666666666667 0.16959857704336 79.904 > 1 4 Br 0.75753678724608 0.41666666666667 0.16959857704336 79.904 > 1 5 Br 0.25753678724608 0.75000000000000 0.16959857704336 79.904 > 1 6 Br 0.75753678724608 0.75000000000000 0.16959857704336 79.904 > 1 7 Br 0.25753678724608 0.08333333333333 0.66959857704336 79.904 > 1 8 Br 0.75753678724608 0.08333333333333 0.66959857704336 79.904 > 1 9 Br 0.25753678724608 0.41666666666667 0.66959857704336 79.904 > 1 10 Br 0.75753678724608 0.41666666666667 0.66959857704336 79.904 > 1 11 Br 0.25753678724608 0.75000000000000 0.66959857704336 79.904 > 1 12 Br 0.75753678724608 0.75000000000000 0.66959857704336 79.904 > 1 13 Br 0.24246321275392 0.25000000000000 0.33040142295664 79.904 > 13 14 Br 0.74246321275392 0.25000000000000 0.33040142295664 79.904 > 13 15 Br 0.24246321275392 0.58333333333333 0.33040142295664 79.904 > 13 16 Br 0.74246321275392 0.58333333333333 0.33040142295664 79.904 > 13 17 Br 0.24246321275392 0.91666666666667 0.33040142295664 79.904 > 13 18 Br 0.74246321275392 0.91666666666667 0.33040142295664 79.904 > 13 19 Br 0.24246321275392 0.25000000000000 0.83040142295664 79.904 > 13 20 Br 0.74246321275392 0.25000000000000 0.83040142295664 79.904 > 13 21 Br 0.24246321275392 0.58333333333333 0.83040142295664 79.904 > 13 22 Br 0.74246321275392 0.58333333333333 0.83040142295664 79.904 > 13 23 Br 0.24246321275392 0.91666666666667 0.83040142295664 79.904 > 13 24 Br 0.74246321275392 0.91666666666667 0.83040142295664 79.904 > 13 25 Br 0.00753678724608 0.08333333333333 0.08040142295664 79.904 > 25 26 Br 0.50753678724608 0.08333333333333 0.08040142295664 79.904 > 25 27 Br 0.00753678724608 0.41666666666667 0.08040142295664 79.904 > 25 28 Br 0.50753678724608 0.41666666666667 0.08040142295664 79.904 > 25 29 Br 0.00753678724608 0.75000000000000 0.08040142295664 79.904 > 25 30 Br 0.50753678724608 0.75000000000000 0.08040142295664 79.904 > 25 31 Br 0.00753678724608 0.08333333333333 0.58040142295664 79.904 > 25 32 Br 0.50753678724608 0.08333333333333 0.58040142295664 79.904 > 25 33 Br 0.00753678724608 0.41666666666667 0.58040142295664 79.904 > 25 34 Br 0.50753678724608 0.41666666666667 0.58040142295664 79.904 > 25 35 Br 0.00753678724608 0.75000000000000 0.58040142295664 79.904 > 25 36 Br 0.50753678724608 0.75000000000000 0.58040142295664 79.904 > 25 37 Br 0.49246321275392 0.25000000000000 0.41959857704336 79.904 > 37 38 Br 0.99246321275392 0.25000000000000 0.41959857704336 79.904 > 37 39 Br 0.49246321275392 0.58333333333333 0.41959857704336 79.904 > 37 40 Br 0.99246321275392 0.58333333333333 0.41959857704336 79.904 > 37 41 Br 0.49246321275392 0.91666666666667 0.41959857704336 79.904 > 37 42 Br 0.99246321275392 0.91666666666667 0.41959857704336 79.904 > 37 43 Br 0.49246321275392 0.25000000000000 0.91959857704336 79.904 > 37 44 Br 0.99246321275392 0.25000000000000 0.91959857704336 79.904 > 37 45 Br 0.49246321275392 0.58333333333333 0.91959857704336 79.904 > 37 46 Br 0.99246321275392 0.58333333333333 0.91959857704336 79.904 > 37 47 Br 0.49246321275392 0.91666666666667 0.91959857704336 79.904 > 37 48 Br 0.99246321275392 0.91666666666667 0.91959857704336 79.904 > 37 49 Br 0.17940136471090 0.25000000000000 0.04106306607336 79.904 > 49 50 Br 0.67940136471090 0.25000000000000 0.04106306607336 79.904 > 49 51 Br 0.17940136471090 0.58333333333333 0.04106306607336 79.904 > 49 52 Br 0.67940136471090 0.58333333333333 0.04106306607336 79.904 > 49 53 Br 0.17940136471090 0.91666666666667 0.04106306607336 79.904 > 49 54 Br 0.67940136471090 0.91666666666667 0.04106306607336 79.904 > 49 55 Br 0.17940136471090 0.25000000000000 0.54106306607336 79.904 > 49 56 Br 0.67940136471090 0.25000000000000 0.54106306607336 79.904 > 49 57 Br 0.17940136471090 0.58333333333333 0.54106306607336 79.904 > 49 58 Br 0.67940136471090 0.58333333333333 0.54106306607336 79.904 > 49 59 Br 0.17940136471090 0.91666666666667 0.54106306607336 79.904 > 49 60 Br 0.67940136471090 0.91666666666667 0.54106306607336 79.904 > 49 61 Br 0.32059863528910 0.08333333333333 0.45893693392664 79.904 > 61 62 Br 0.82059863528910 0.08333333333333 0.45893693392664 79.904 > 61 63 Br 0.32059863528910 0.41666666666667 0.45893693392664 79.904 > 61 64 Br 0.82059863528910 0.41666666666667 0.45893693392664 79.904 > 61 65 Br 0.32059863528910 0.75000000000000 0.45893693392664 79.904 > 61 66 Br 0.82059863528910 0.75000000000000 0.45893693392664 79.904 > 61 67 Br 0.32059863528910 0.08333333333333 0.95893693392664 79.904 > 61 68 Br 0.82059863528910 0.08333333333333 0.95893693392664 79.904 > 61 69 Br 0.32059863528910 0.41666666666667 0.95893693392664 79.904 > 61 70 Br 0.82059863528910 0.41666666666667 0.95893693392664 79.904 > 61 71 Br 0.32059863528910 0.75000000000000 0.95893693392664 79.904 > 61 72 Br 0.82059863528910 0.75000000000000 0.95893693392664 79.904 > 61 73 Br 0.42940136471090 0.25000000000000 0.20893693392664 79.904 > 73 74 Br 0.92940136471090 0.25000000000000 0.20893693392664 79.904 > 73 75 Br 0.42940136471090 0.58333333333333 0.20893693392664 79.904 > 73 76 Br 0.92940136471090 0.58333333333333 0.20893693392664 79.904 > 73 77 Br 0.42940136471090 0.91666666666667 0.20893693392664 79.904 > 73 78 Br 0.92940136471090 0.91666666666667 0.20893693392664 79.904 > 73 79 Br 0.42940136471090 0.25000000000000 0.70893693392664 79.904 > 73 80 Br 0.92940136471090 0.25000000000000 0.70893693392664 79.904 > 73 81 Br 0.42940136471090 0.58333333333333 0.70893693392664 79.904 > 73 82 Br 0.92940136471090 0.58333333333333 0.70893693392664 79.904 > 73 83 Br 0.42940136471090 0.91666666666667 0.70893693392664 79.904 > 73 84 Br 0.92940136471090 0.91666666666667 0.70893693392664 79.904 > 73 85 Br 0.07059863528910 0.08333333333333 0.29106306607336 79.904 > 85 86 Br 0.57059863528910 0.08333333333333 0.29106306607336 79.904 > 85 87 Br 0.07059863528910 0.41666666666667 0.29106306607336 79.904 > 85 88 Br 0.57059863528910 0.41666666666667 0.29106306607336 79.904 > 85 89 Br 0.07059863528910 0.75000000000000 0.29106306607336 79.904 > 85 90 Br 0.57059863528910 0.75000000000000 0.29106306607336 79.904 > 85 91 Br 0.07059863528910 0.08333333333333 0.79106306607336 79.904 > 85 92 Br 0.57059863528910 0.08333333333333 0.79106306607336 79.904 > 85 93 Br 0.07059863528910 0.41666666666667 0.79106306607336 79.904 > 85 94 Br 0.57059863528910 0.41666666666667 0.79106306607336 79.904 > 85 95 Br 0.07059863528910 0.75000000000000 0.79106306607336 79.904 > 85 96 Br 0.57059863528910 0.75000000000000 0.79106306607336 79.904 > 85 97 Pb 0.36709560845638 0.08333333333333 0.29491049720046 207.200 > 97 98 Pb 0.86709560845638 0.08333333333333 0.29491049720046 207.200 > 97 99 Pb 0.36709560845638 0.41666666666667 0.29491049720046 207.200 > 97 100 Pb 0.86709560845638 0.41666666666667 0.29491049720046 207.200 > 97 101 Pb 0.36709560845638 0.75000000000000 0.29491049720046 207.200 > 97 102 Pb 0.86709560845638 0.75000000000000 0.29491049720046 207.200 > 97 103 Pb 0.36709560845638 0.08333333333333 0.79491049720046 207.200 > 97 104 Pb 0.86709560845638 0.08333333333333 0.79491049720046 207.200 > 97 105 Pb 0.36709560845638 0.41666666666667 0.79491049720046 207.200 > 97 106 Pb 0.86709560845638 0.41666666666667 0.79491049720046 207.200 > 97 107 Pb 0.36709560845638 0.75000000000000 0.79491049720046 207.200 > 97 108 Pb 0.86709560845638 0.75000000000000 0.79491049720046 207.200 > 97 109 Pb 0.13290439154362 0.25000000000000 0.20508950279954 207.200 > 109 110 Pb 0.63290439154362 0.25000000000000 0.20508950279954 207.200 > 109 111 Pb 0.13290439154362 0.58333333333333 0.20508950279954 207.200 > 109 112 Pb 0.63290439154362 0.58333333333333 0.20508950279954 207.200 > 109 113 Pb 0.13290439154362 0.91666666666667 0.20508950279954 207.200 > 109 114 Pb 0.63290439154362 0.91666666666667 0.20508950279954 207.200 > 109 115 Pb 0.13290439154362 0.25000000000000 0.70508950279954 207.200 > 109 116 Pb 0.63290439154362 0.25000000000000 0.70508950279954 207.200 > 109 117 Pb 0.13290439154362 0.58333333333333 0.70508950279954 207.200 > 109 118 Pb 0.63290439154362 0.58333333333333 0.70508950279954 207.200 > 109 119 Pb 0.13290439154362 0.91666666666667 0.70508950279954 207.200 > 109 120 Pb 0.63290439154362 0.91666666666667 0.70508950279954 207.200 > 109 121 Pb 0.11709560845638 0.08333333333333 0.45508950279954 207.200 > 121 122 Pb 0.61709560845638 0.08333333333333 0.45508950279954 207.200 > 121 123 Pb 0.11709560845638 0.41666666666667 0.45508950279954 207.200 > 121 124 Pb 0.61709560845638 0.41666666666667 0.45508950279954 207.200 > 121 125 Pb 0.11709560845638 0.75000000000000 0.45508950279954 207.200 > 121 126 Pb 0.61709560845638 0.75000000000000 0.45508950279954 207.200 > 121 127 Pb 0.11709560845638 0.08333333333333 0.95508950279954 207.200 > 121 128 Pb 0.61709560845638 0.08333333333333 0.95508950279954 207.200 > 121 129 Pb 0.11709560845638 0.41666666666667 0.95508950279954 207.200 > 121 130 Pb 0.61709560845638 0.41666666666667 0.95508950279954 207.200 > 121 131 Pb 0.11709560845638 0.75000000000000 0.95508950279954 207.200 > 121 132 Pb 0.61709560845638 0.75000000000000 0.95508950279954 207.200 > 121 133 Pb 0.38290439154362 0.25000000000000 0.04491049720046 207.200 > 133 134 Pb 0.88290439154362 0.25000000000000 0.04491049720046 207.200 > 133 135 Pb 0.38290439154362 0.58333333333333 0.04491049720046 207.200 > 133 136 Pb 0.88290439154362 0.58333333333333 0.04491049720046 207.200 > 133 137 Pb 0.38290439154362 0.91666666666667 0.04491049720046 207.200 > 133 138 Pb 0.88290439154362 0.91666666666667 0.04491049720046 207.200 > 133 139 Pb 0.38290439154362 0.25000000000000 0.54491049720046 207.200 > 133 140 Pb 0.88290439154362 0.25000000000000 0.54491049720046 207.200 > 133 141 Pb 0.38290439154362 0.58333333333333 0.54491049720046 207.200 > 133 142 Pb 0.88290439154362 0.58333333333333 0.54491049720046 207.200 > 133 143 Pb 0.38290439154362 0.91666666666667 0.54491049720046 207.200 > 133 144 Pb 0.88290439154362 0.91666666666667 0.54491049720046 207.200 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3890480 0.0000000 0.0000000 0.0000000 6.6320567 0.0000000 0.0000000 0.0000000 6.0917839 -------------------------- Born effective charges -------------------------- 1 Br -1.9562445 0.0000000 -0.3021312 0.0000000 -1.9626664 0.0000000 -0.0897143 0.0000000 -1.5453020 2 Br -1.9562445 0.0000000 -0.3021312 0.0000000 -1.9626664 0.0000000 -0.0897143 0.0000000 -1.5453020 3 Br -1.9562445 0.0000000 0.3021312 0.0000000 -1.9626664 0.0000000 0.0897143 0.0000000 -1.5453020 4 Br -1.9562445 0.0000000 0.3021312 0.0000000 -1.9626664 0.0000000 0.0897143 0.0000000 -1.5453020 5 Br -1.7911622 0.0000000 -0.4143603 0.0000000 -2.0297351 0.0000000 -0.1119227 0.0000000 -1.8764862 6 Br -1.7911622 0.0000000 -0.4143603 0.0000000 -2.0297351 0.0000000 -0.1119227 0.0000000 -1.8764862 7 Br -1.7911622 0.0000000 0.4143603 0.0000000 -2.0297351 0.0000000 0.1119227 0.0000000 -1.8764862 8 Br -1.7911622 0.0000000 0.4143603 0.0000000 -2.0297351 0.0000000 0.1119227 0.0000000 -1.8764862 9 Pb 3.7474067 0.0000000 -0.0053438 0.0000000 3.9924015 0.0000000 -0.0832240 0.0000000 3.4217882 10 Pb 3.7474067 0.0000000 -0.0053438 0.0000000 3.9924015 0.0000000 -0.0832240 0.0000000 3.4217882 11 Pb 3.7474067 0.0000000 0.0053438 0.0000000 3.9924015 0.0000000 0.0832240 0.0000000 3.4217882 12 Pb 3.7474067 0.0000000 0.0053438 0.0000000 3.9924015 0.0000000 0.0832240 0.0000000 3.4217882 ---------------------------------------------------------------------------- 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 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) 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 06:45:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:45:58]------------------------- 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 7.922751880000002 0.000000000000000 0.000000000000000 b 0.000000000000000 4.673753730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.555820210000000 Atomic positions (fractional): 1 Br 0.51507357449215 0.25000000000000 0.33919715408673 79.904 2 Br 0.48492642550785 0.75000000000000 0.66080284591327 79.904 3 Br 0.01507357449215 0.25000000000000 0.16080284591327 79.904 4 Br 0.98492642550785 0.75000000000000 0.83919715408673 79.904 5 Br 0.35880272942180 0.75000000000000 0.08212613214671 79.904 6 Br 0.64119727057820 0.25000000000000 0.91787386785329 79.904 7 Br 0.85880272942180 0.75000000000000 0.41787386785329 79.904 8 Br 0.14119727057820 0.25000000000000 0.58212613214671 79.904 9 Pb 0.73419121691276 0.25000000000000 0.58982099440091 207.200 10 Pb 0.26580878308724 0.75000000000000 0.41017900559909 207.200 11 Pb 0.23419121691276 0.25000000000000 0.91017900559909 207.200 12 Pb 0.76580878308724 0.75000000000000 0.08982099440091 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.845503760000003 0.000000000000000 0.000000000000000 b 0.000000000000000 14.021261189999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.111640420000001 Atomic positions (fractional): 1 Br 0.25753678724608 0.08333333333333 0.16959857704336 79.904 > 1 2 Br 0.75753678724608 0.08333333333333 0.16959857704336 79.904 > 1 3 Br 0.25753678724608 0.41666666666667 0.16959857704336 79.904 > 1 4 Br 0.75753678724608 0.41666666666667 0.16959857704336 79.904 > 1 5 Br 0.25753678724608 0.75000000000000 0.16959857704336 79.904 > 1 6 Br 0.75753678724608 0.75000000000000 0.16959857704336 79.904 > 1 7 Br 0.25753678724608 0.08333333333333 0.66959857704336 79.904 > 1 8 Br 0.75753678724608 0.08333333333333 0.66959857704336 79.904 > 1 9 Br 0.25753678724608 0.41666666666667 0.66959857704336 79.904 > 1 10 Br 0.75753678724608 0.41666666666667 0.66959857704336 79.904 > 1 11 Br 0.25753678724608 0.75000000000000 0.66959857704336 79.904 > 1 12 Br 0.75753678724608 0.75000000000000 0.66959857704336 79.904 > 1 13 Br 0.24246321275392 0.25000000000000 0.33040142295664 79.904 > 13 14 Br 0.74246321275392 0.25000000000000 0.33040142295664 79.904 > 13 15 Br 0.24246321275392 0.58333333333333 0.33040142295664 79.904 > 13 16 Br 0.74246321275392 0.58333333333333 0.33040142295664 79.904 > 13 17 Br 0.24246321275392 0.91666666666667 0.33040142295664 79.904 > 13 18 Br 0.74246321275392 0.91666666666667 0.33040142295664 79.904 > 13 19 Br 0.24246321275392 0.25000000000000 0.83040142295664 79.904 > 13 20 Br 0.74246321275392 0.25000000000000 0.83040142295664 79.904 > 13 21 Br 0.24246321275392 0.58333333333333 0.83040142295664 79.904 > 13 22 Br 0.74246321275392 0.58333333333333 0.83040142295664 79.904 > 13 23 Br 0.24246321275392 0.91666666666667 0.83040142295664 79.904 > 13 24 Br 0.74246321275392 0.91666666666667 0.83040142295664 79.904 > 13 25 Br 0.00753678724608 0.08333333333333 0.08040142295664 79.904 > 25 26 Br 0.50753678724608 0.08333333333333 0.08040142295664 79.904 > 25 27 Br 0.00753678724608 0.41666666666667 0.08040142295664 79.904 > 25 28 Br 0.50753678724608 0.41666666666667 0.08040142295664 79.904 > 25 29 Br 0.00753678724608 0.75000000000000 0.08040142295664 79.904 > 25 30 Br 0.50753678724608 0.75000000000000 0.08040142295664 79.904 > 25 31 Br 0.00753678724608 0.08333333333333 0.58040142295664 79.904 > 25 32 Br 0.50753678724608 0.08333333333333 0.58040142295664 79.904 > 25 33 Br 0.00753678724608 0.41666666666667 0.58040142295664 79.904 > 25 34 Br 0.50753678724608 0.41666666666667 0.58040142295664 79.904 > 25 35 Br 0.00753678724608 0.75000000000000 0.58040142295664 79.904 > 25 36 Br 0.50753678724608 0.75000000000000 0.58040142295664 79.904 > 25 37 Br 0.49246321275392 0.25000000000000 0.41959857704336 79.904 > 37 38 Br 0.99246321275392 0.25000000000000 0.41959857704336 79.904 > 37 39 Br 0.49246321275392 0.58333333333333 0.41959857704336 79.904 > 37 40 Br 0.99246321275392 0.58333333333333 0.41959857704336 79.904 > 37 41 Br 0.49246321275392 0.91666666666667 0.41959857704336 79.904 > 37 42 Br 0.99246321275392 0.91666666666667 0.41959857704336 79.904 > 37 43 Br 0.49246321275392 0.25000000000000 0.91959857704336 79.904 > 37 44 Br 0.99246321275392 0.25000000000000 0.91959857704336 79.904 > 37 45 Br 0.49246321275392 0.58333333333333 0.91959857704336 79.904 > 37 46 Br 0.99246321275392 0.58333333333333 0.91959857704336 79.904 > 37 47 Br 0.49246321275392 0.91666666666667 0.91959857704336 79.904 > 37 48 Br 0.99246321275392 0.91666666666667 0.91959857704336 79.904 > 37 49 Br 0.17940136471090 0.25000000000000 0.04106306607336 79.904 > 49 50 Br 0.67940136471090 0.25000000000000 0.04106306607336 79.904 > 49 51 Br 0.17940136471090 0.58333333333333 0.04106306607336 79.904 > 49 52 Br 0.67940136471090 0.58333333333333 0.04106306607336 79.904 > 49 53 Br 0.17940136471090 0.91666666666667 0.04106306607336 79.904 > 49 54 Br 0.67940136471090 0.91666666666667 0.04106306607336 79.904 > 49 55 Br 0.17940136471090 0.25000000000000 0.54106306607336 79.904 > 49 56 Br 0.67940136471090 0.25000000000000 0.54106306607336 79.904 > 49 57 Br 0.17940136471090 0.58333333333333 0.54106306607336 79.904 > 49 58 Br 0.67940136471090 0.58333333333333 0.54106306607336 79.904 > 49 59 Br 0.17940136471090 0.91666666666667 0.54106306607336 79.904 > 49 60 Br 0.67940136471090 0.91666666666667 0.54106306607336 79.904 > 49 61 Br 0.32059863528910 0.08333333333333 0.45893693392664 79.904 > 61 62 Br 0.82059863528910 0.08333333333333 0.45893693392664 79.904 > 61 63 Br 0.32059863528910 0.41666666666667 0.45893693392664 79.904 > 61 64 Br 0.82059863528910 0.41666666666667 0.45893693392664 79.904 > 61 65 Br 0.32059863528910 0.75000000000000 0.45893693392664 79.904 > 61 66 Br 0.82059863528910 0.75000000000000 0.45893693392664 79.904 > 61 67 Br 0.32059863528910 0.08333333333333 0.95893693392664 79.904 > 61 68 Br 0.82059863528910 0.08333333333333 0.95893693392664 79.904 > 61 69 Br 0.32059863528910 0.41666666666667 0.95893693392664 79.904 > 61 70 Br 0.82059863528910 0.41666666666667 0.95893693392664 79.904 > 61 71 Br 0.32059863528910 0.75000000000000 0.95893693392664 79.904 > 61 72 Br 0.82059863528910 0.75000000000000 0.95893693392664 79.904 > 61 73 Br 0.42940136471090 0.25000000000000 0.20893693392664 79.904 > 73 74 Br 0.92940136471090 0.25000000000000 0.20893693392664 79.904 > 73 75 Br 0.42940136471090 0.58333333333333 0.20893693392664 79.904 > 73 76 Br 0.92940136471090 0.58333333333333 0.20893693392664 79.904 > 73 77 Br 0.42940136471090 0.91666666666667 0.20893693392664 79.904 > 73 78 Br 0.92940136471090 0.91666666666667 0.20893693392664 79.904 > 73 79 Br 0.42940136471090 0.25000000000000 0.70893693392664 79.904 > 73 80 Br 0.92940136471090 0.25000000000000 0.70893693392664 79.904 > 73 81 Br 0.42940136471090 0.58333333333333 0.70893693392664 79.904 > 73 82 Br 0.92940136471090 0.58333333333333 0.70893693392664 79.904 > 73 83 Br 0.42940136471090 0.91666666666667 0.70893693392664 79.904 > 73 84 Br 0.92940136471090 0.91666666666667 0.70893693392664 79.904 > 73 85 Br 0.07059863528910 0.08333333333333 0.29106306607336 79.904 > 85 86 Br 0.57059863528910 0.08333333333333 0.29106306607336 79.904 > 85 87 Br 0.07059863528910 0.41666666666667 0.29106306607336 79.904 > 85 88 Br 0.57059863528910 0.41666666666667 0.29106306607336 79.904 > 85 89 Br 0.07059863528910 0.75000000000000 0.29106306607336 79.904 > 85 90 Br 0.57059863528910 0.75000000000000 0.29106306607336 79.904 > 85 91 Br 0.07059863528910 0.08333333333333 0.79106306607336 79.904 > 85 92 Br 0.57059863528910 0.08333333333333 0.79106306607336 79.904 > 85 93 Br 0.07059863528910 0.41666666666667 0.79106306607336 79.904 > 85 94 Br 0.57059863528910 0.41666666666667 0.79106306607336 79.904 > 85 95 Br 0.07059863528910 0.75000000000000 0.79106306607336 79.904 > 85 96 Br 0.57059863528910 0.75000000000000 0.79106306607336 79.904 > 85 97 Pb 0.36709560845638 0.08333333333333 0.29491049720046 207.200 > 97 98 Pb 0.86709560845638 0.08333333333333 0.29491049720046 207.200 > 97 99 Pb 0.36709560845638 0.41666666666667 0.29491049720046 207.200 > 97 100 Pb 0.86709560845638 0.41666666666667 0.29491049720046 207.200 > 97 101 Pb 0.36709560845638 0.75000000000000 0.29491049720046 207.200 > 97 102 Pb 0.86709560845638 0.75000000000000 0.29491049720046 207.200 > 97 103 Pb 0.36709560845638 0.08333333333333 0.79491049720046 207.200 > 97 104 Pb 0.86709560845638 0.08333333333333 0.79491049720046 207.200 > 97 105 Pb 0.36709560845638 0.41666666666667 0.79491049720046 207.200 > 97 106 Pb 0.86709560845638 0.41666666666667 0.79491049720046 207.200 > 97 107 Pb 0.36709560845638 0.75000000000000 0.79491049720046 207.200 > 97 108 Pb 0.86709560845638 0.75000000000000 0.79491049720046 207.200 > 97 109 Pb 0.13290439154362 0.25000000000000 0.20508950279954 207.200 > 109 110 Pb 0.63290439154362 0.25000000000000 0.20508950279954 207.200 > 109 111 Pb 0.13290439154362 0.58333333333333 0.20508950279954 207.200 > 109 112 Pb 0.63290439154362 0.58333333333333 0.20508950279954 207.200 > 109 113 Pb 0.13290439154362 0.91666666666667 0.20508950279954 207.200 > 109 114 Pb 0.63290439154362 0.91666666666667 0.20508950279954 207.200 > 109 115 Pb 0.13290439154362 0.25000000000000 0.70508950279954 207.200 > 109 116 Pb 0.63290439154362 0.25000000000000 0.70508950279954 207.200 > 109 117 Pb 0.13290439154362 0.58333333333333 0.70508950279954 207.200 > 109 118 Pb 0.63290439154362 0.58333333333333 0.70508950279954 207.200 > 109 119 Pb 0.13290439154362 0.91666666666667 0.70508950279954 207.200 > 109 120 Pb 0.63290439154362 0.91666666666667 0.70508950279954 207.200 > 109 121 Pb 0.11709560845638 0.08333333333333 0.45508950279954 207.200 > 121 122 Pb 0.61709560845638 0.08333333333333 0.45508950279954 207.200 > 121 123 Pb 0.11709560845638 0.41666666666667 0.45508950279954 207.200 > 121 124 Pb 0.61709560845638 0.41666666666667 0.45508950279954 207.200 > 121 125 Pb 0.11709560845638 0.75000000000000 0.45508950279954 207.200 > 121 126 Pb 0.61709560845638 0.75000000000000 0.45508950279954 207.200 > 121 127 Pb 0.11709560845638 0.08333333333333 0.95508950279954 207.200 > 121 128 Pb 0.61709560845638 0.08333333333333 0.95508950279954 207.200 > 121 129 Pb 0.11709560845638 0.41666666666667 0.95508950279954 207.200 > 121 130 Pb 0.61709560845638 0.41666666666667 0.95508950279954 207.200 > 121 131 Pb 0.11709560845638 0.75000000000000 0.95508950279954 207.200 > 121 132 Pb 0.61709560845638 0.75000000000000 0.95508950279954 207.200 > 121 133 Pb 0.38290439154362 0.25000000000000 0.04491049720046 207.200 > 133 134 Pb 0.88290439154362 0.25000000000000 0.04491049720046 207.200 > 133 135 Pb 0.38290439154362 0.58333333333333 0.04491049720046 207.200 > 133 136 Pb 0.88290439154362 0.58333333333333 0.04491049720046 207.200 > 133 137 Pb 0.38290439154362 0.91666666666667 0.04491049720046 207.200 > 133 138 Pb 0.88290439154362 0.91666666666667 0.04491049720046 207.200 > 133 139 Pb 0.38290439154362 0.25000000000000 0.54491049720046 207.200 > 133 140 Pb 0.88290439154362 0.25000000000000 0.54491049720046 207.200 > 133 141 Pb 0.38290439154362 0.58333333333333 0.54491049720046 207.200 > 133 142 Pb 0.88290439154362 0.58333333333333 0.54491049720046 207.200 > 133 143 Pb 0.38290439154362 0.91666666666667 0.54491049720046 207.200 > 133 144 Pb 0.88290439154362 0.91666666666667 0.54491049720046 207.200 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.3890480 0.0000000 0.0000000 0.0000000 6.6320567 0.0000000 0.0000000 0.0000000 6.0917839 -------------------------- Born effective charges -------------------------- 1 Br -1.9562445 0.0000000 -0.3021312 0.0000000 -1.9626664 0.0000000 -0.0897143 0.0000000 -1.5453020 2 Br -1.9562445 0.0000000 -0.3021312 0.0000000 -1.9626664 0.0000000 -0.0897143 0.0000000 -1.5453020 3 Br -1.9562445 0.0000000 0.3021312 0.0000000 -1.9626664 0.0000000 0.0897143 0.0000000 -1.5453020 4 Br -1.9562445 0.0000000 0.3021312 0.0000000 -1.9626664 0.0000000 0.0897143 0.0000000 -1.5453020 5 Br -1.7911622 0.0000000 -0.4143603 0.0000000 -2.0297351 0.0000000 -0.1119227 0.0000000 -1.8764862 6 Br -1.7911622 0.0000000 -0.4143603 0.0000000 -2.0297351 0.0000000 -0.1119227 0.0000000 -1.8764862 7 Br -1.7911622 0.0000000 0.4143603 0.0000000 -2.0297351 0.0000000 0.1119227 0.0000000 -1.8764862 8 Br -1.7911622 0.0000000 0.4143603 0.0000000 -2.0297351 0.0000000 0.1119227 0.0000000 -1.8764862 9 Pb 3.7474067 0.0000000 -0.0053438 0.0000000 3.9924015 0.0000000 -0.0832240 0.0000000 3.4217882 10 Pb 3.7474067 0.0000000 -0.0053438 0.0000000 3.9924015 0.0000000 -0.0832240 0.0000000 3.4217882 11 Pb 3.7474067 0.0000000 0.0053438 0.0000000 3.9924015 0.0000000 0.0832240 0.0000000 3.4217882 12 Pb 3.7474067 0.0000000 0.0053438 0.0000000 3.9924015 0.0000000 0.0832240 0.0000000 3.4217882 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 11 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: 0.59, Number of G-points: 307, Lambda: 0.15 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 1.94e-05 1.94e-05 1.94e-05 1.94e-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 0.513 ( 0.000 0.000 0.000) 0.000 0.745 ( 0.000 0.000 0.000) 0.000 0.921 ( 0.000 0.000 0.000) 0.000 1.027 ( 0.000 0.000 0.000) 0.000 1.127 ( 0.000 0.000 0.000) 0.000 1.267 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.725 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 2.082 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.424 ( 0.000 0.000 0.000) 0.000 3.504 ( 0.000 0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.606 ( 0.000 0.000 0.000) 0.000 3.713 ( 0.000 0.000 0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 4.355 ( 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.127 ( 6.686 0.000 0.000) 6.686 0.361 ( 15.837 0.000 0.000) 15.837 0.490 ( 21.654 0.000 0.000) 21.654 0.631 ( 9.616 0.000 0.000) 9.616 0.763 ( 1.531 0.000 0.000) 1.531 0.917 ( -0.324 0.000 0.000) 0.324 1.011 ( -1.545 0.000 0.000) 1.545 1.070 ( -4.949 0.000 0.000) 4.949 1.466 ( -7.539 0.000 0.000) 7.539 1.524 ( -9.987 0.000 0.000) 9.987 1.681 ( -2.344 0.000 0.000) 2.344 1.768 ( 4.123 0.000 0.000) 4.123 1.992 ( 3.098 0.000 0.000) 3.098 2.238 ( -4.632 0.000 0.000) 4.632 2.248 ( -1.679 0.000 0.000) 1.679 2.362 ( -3.406 0.000 0.000) 3.406 2.474 ( 0.586 0.000 0.000) 0.586 2.544 ( 7.512 0.000 0.000) 7.512 2.712 ( -0.508 0.000 0.000) 0.508 2.732 ( 0.405 0.000 0.000) 0.405 2.820 ( 7.692 0.000 0.000) 7.692 2.959 ( -0.213 0.000 0.000) 0.213 2.997 ( -0.793 0.000 0.000) 0.793 3.153 ( 2.224 0.000 0.000) 2.224 3.176 ( -0.144 0.000 0.000) 0.144 3.274 ( -1.170 0.000 0.000) 1.170 3.321 ( -5.851 0.000 0.000) 5.851 3.327 ( -5.190 0.000 0.000) 5.190 3.580 ( 3.122 0.000 0.000) 3.122 3.613 ( 0.653 0.000 0.000) 0.653 3.616 ( 6.855 0.000 0.000) 6.855 3.619 ( 1.333 0.000 0.000) 1.333 3.705 ( -0.632 0.000 0.000) 0.632 3.849 ( 3.014 0.000 0.000) 3.014 4.022 ( -0.965 0.000 0.000) 0.965 4.327 ( -3.987 0.000 0.000) 3.987 ======================= 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( 9.610 0.000 0.000) 9.610 0.644 ( 10.732 0.000 0.000) 10.732 0.740 ( -4.298 0.000 0.000) 4.298 0.800 ( 1.657 0.000 0.000) 1.657 0.848 ( 9.926 0.000 0.000) 9.926 0.907 ( -0.619 0.000 0.000) 0.619 0.963 ( -2.967 0.000 0.000) 2.967 1.063 ( 8.197 0.000 0.000) 8.197 1.317 ( -3.088 0.000 0.000) 3.088 1.410 ( -0.406 0.000 0.000) 0.406 1.604 ( -4.926 0.000 0.000) 4.926 1.878 ( -12.965 0.000 0.000) 12.965 1.897 ( 7.897 0.000 0.000) 7.897 2.154 ( -2.937 0.000 0.000) 2.937 2.156 ( -3.027 0.000 0.000) 3.027 2.255 ( -6.840 0.000 0.000) 6.840 2.646 ( 10.257 0.000 0.000) 10.257 2.701 ( -0.433 0.000 0.000) 0.433 2.703 ( 6.987 0.000 0.000) 6.987 2.722 ( -1.225 0.000 0.000) 1.225 2.949 ( 3.675 0.000 0.000) 3.675 2.981 ( -1.161 0.000 0.000) 1.161 2.990 ( 3.335 0.000 0.000) 3.335 3.158 ( -1.424 0.000 0.000) 1.424 3.181 ( 0.477 0.000 0.000) 0.477 3.207 ( -5.902 0.000 0.000) 5.902 3.228 ( -2.329 0.000 0.000) 2.329 3.242 ( -1.865 0.000 0.000) 1.865 3.631 ( 1.032 0.000 0.000) 1.032 3.635 ( 1.948 0.000 0.000) 1.948 3.648 ( 1.126 0.000 0.000) 1.126 3.679 ( -1.034 0.000 0.000) 1.034 3.774 ( 7.191 0.000 0.000) 7.191 3.935 ( 5.040 0.000 0.000) 5.040 3.987 ( -2.498 0.000 0.000) 2.498 4.211 ( -6.750 0.000 0.000) 6.750 ======================= 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( -11.916 0.000 0.000) 11.916 0.527 ( 11.916 0.000 0.000) 11.916 0.799 ( -3.336 0.000 0.000) 3.336 0.799 ( 3.336 0.000 0.000) 3.336 0.905 ( -1.341 0.000 0.000) 1.341 0.905 ( 1.341 0.000 0.000) 1.341 1.032 ( -7.595 0.000 0.000) 7.595 1.032 ( 7.595 0.000 0.000) 7.595 1.483 ( -5.894 0.000 0.000) 5.894 1.483 ( 5.894 0.000 0.000) 5.894 1.541 ( -17.402 0.000 0.000) 17.402 1.541 ( 17.402 0.000 0.000) 17.402 2.082 ( -9.101 0.000 0.000) 9.101 2.082 ( 9.101 0.000 0.000) 9.101 2.125 ( -0.160 0.000 0.000) 0.160 2.125 ( 0.160 0.000 0.000) 0.160 2.701 ( -0.525 0.000 0.000) 0.525 2.701 ( 0.525 0.000 0.000) 0.525 2.788 ( -1.244 0.000 0.000) 1.244 2.788 ( 1.244 0.000 0.000) 1.244 2.958 ( -0.392 0.000 0.000) 0.392 2.958 ( 0.392 0.000 0.000) 0.392 3.086 ( -5.426 0.000 0.000) 5.426 3.086 ( 5.426 0.000 0.000) 5.426 3.171 ( -1.907 0.000 0.000) 1.907 3.171 ( 1.907 0.000 0.000) 1.907 3.208 ( -0.282 0.000 0.000) 0.282 3.208 ( 0.282 0.000 0.000) 0.282 3.655 ( -1.183 0.000 0.000) 1.183 3.655 ( 1.183 0.000 0.000) 1.183 3.658 ( -0.241 0.000 0.000) 0.241 3.658 ( 0.241 0.000 0.000) 0.241 3.909 ( -5.151 0.000 0.000) 5.151 3.909 ( 5.151 0.000 0.000) 5.151 4.061 ( -6.915 0.000 0.000) 6.915 4.061 ( 6.915 0.000 0.000) 6.915 ======================= Grid point 7 (5/72) ======================= q-point: ( 0.00 0.09 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.258 ( 0.000 12.912 0.000) 12.912 0.338 ( 0.000 16.166 0.000) 16.166 0.464 ( 0.000 22.821 0.000) 22.821 0.581 ( 0.000 6.367 0.000) 6.367 0.778 ( 0.000 3.286 0.000) 3.286 1.014 ( 0.000 7.875 0.000) 7.875 1.137 ( 0.000 10.346 0.000) 10.346 1.143 ( 0.000 1.840 0.000) 1.840 1.312 ( 0.000 5.158 0.000) 5.158 1.697 ( 0.000 -0.771 0.000) 0.771 1.735 ( 0.000 -6.556 0.000) 6.556 1.793 ( 0.000 1.701 0.000) 1.701 2.081 ( 0.000 -0.214 0.000) 0.214 2.166 ( 0.000 -3.818 0.000) 3.818 2.314 ( 0.000 -0.019 0.000) 0.019 2.406 ( 0.000 -8.958 0.000) 8.958 2.475 ( 0.000 4.942 0.000) 4.942 2.531 ( 0.000 -4.052 0.000) 4.052 2.613 ( 0.000 -5.425 0.000) 5.425 2.775 ( 0.000 4.043 0.000) 4.043 2.777 ( 0.000 3.924 0.000) 3.924 2.936 ( 0.000 -3.204 0.000) 3.204 2.997 ( 0.000 -1.639 0.000) 1.639 3.087 ( 0.000 -3.075 0.000) 3.075 3.143 ( 0.000 -6.713 0.000) 6.713 3.194 ( 0.000 1.446 0.000) 1.446 3.275 ( 0.000 -2.064 0.000) 2.064 3.309 ( 0.000 -12.392 0.000) 12.392 3.492 ( 0.000 -5.222 0.000) 5.222 3.533 ( 0.000 2.894 0.000) 2.894 3.536 ( 0.000 0.232 0.000) 0.232 3.617 ( 0.000 0.945 0.000) 0.945 3.687 ( 0.000 -2.535 0.000) 2.535 3.946 ( 0.000 8.160 0.000) 8.160 4.169 ( 0.000 -1.047 0.000) 1.047 4.333 ( 0.000 -2.287 0.000) 2.287 ======================= Grid point 8 (6/72) ======================= q-point: ( 0.17 0.09 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.291 ( 3.121 11.812 0.000) 12.217 0.338 ( 7.783 6.497 0.000) 10.138 0.643 ( 5.108 1.978 0.000) 5.477 0.715 ( 13.194 12.930 0.000) 18.474 0.824 ( 4.060 5.141 0.000) 6.551 1.001 ( -1.839 4.800 0.000) 5.140 1.082 ( -1.529 7.084 0.000) 7.247 1.104 ( -3.152 8.574 0.000) 9.135 1.337 ( -0.602 -3.035 0.000) 3.094 1.538 ( -7.490 1.259 0.000) 7.595 1.656 ( -3.080 0.312 0.000) 3.096 1.967 ( -5.162 6.986 0.000) 8.686 1.975 ( 4.940 -2.089 0.000) 5.364 2.130 ( -4.141 -7.663 0.000) 8.711 2.233 ( -4.227 -0.877 0.000) 4.317 2.409 ( -5.014 1.081 0.000) 5.129 2.481 ( 6.284 -5.701 0.000) 8.484 2.493 ( 1.877 1.792 0.000) 2.595 2.691 ( 2.832 -3.979 0.000) 4.884 2.739 ( -1.295 2.121 0.000) 2.484 2.812 ( 2.675 -0.342 0.000) 2.696 2.925 ( -0.418 -3.470 0.000) 3.495 2.954 ( -3.832 -5.074 0.000) 6.358 3.133 ( 2.300 -4.502 0.000) 5.055 3.193 ( -0.213 1.493 0.000) 1.508 3.209 ( 1.770 -3.092 0.000) 3.563 3.274 ( -0.010 -2.221 0.000) 2.221 3.287 ( -1.957 -6.061 0.000) 6.369 3.479 ( 1.833 -7.113 0.000) 7.345 3.549 ( 1.173 -0.898 0.000) 1.477 3.636 ( 6.282 0.975 0.000) 6.357 3.646 ( 1.545 0.356 0.000) 1.585 3.680 ( -0.542 -2.124 0.000) 2.192 3.962 ( 1.495 7.306 0.000) 7.458 4.070 ( -5.084 1.447 0.000) 5.286 4.318 ( -2.694 -0.965 0.000) 2.861 ======================= Grid point 9 (7/72) ======================= q-point: ( 0.33 0.09 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 6.162 8.202 0.000) 10.259 0.550 ( 8.644 -3.534 0.000) 9.338 0.761 ( 5.491 -1.002 0.000) 5.582 0.792 ( -3.970 1.562 0.000) 4.266 0.911 ( 1.846 3.159 0.000) 3.658 0.955 ( -2.430 4.591 0.000) 5.194 1.032 ( -1.376 6.405 0.000) 6.551 1.209 ( 6.478 12.044 0.000) 13.676 1.277 ( 1.453 -2.013 0.000) 2.483 1.472 ( 0.983 5.760 0.000) 5.843 1.606 ( -1.991 1.039 0.000) 2.246 1.870 ( -12.657 -0.834 0.000) 12.685 1.930 ( 1.270 2.647 0.000) 2.936 2.060 ( -2.334 -7.030 0.000) 7.407 2.179 ( -0.661 2.133 0.000) 2.233 2.321 ( -4.693 4.836 0.000) 6.739 2.595 ( 6.719 -5.508 0.000) 8.688 2.602 ( 4.038 -7.141 0.000) 8.204 2.692 ( -1.654 -3.227 0.000) 3.627 2.737 ( 1.827 0.693 0.000) 1.954 2.870 ( -4.498 -9.871 0.000) 10.848 2.889 ( 1.543 -6.633 0.000) 6.810 2.927 ( 2.630 -2.603 0.000) 3.700 3.124 ( -2.464 -4.567 0.000) 5.189 3.188 ( 0.255 1.845 0.000) 1.863 3.230 ( 0.223 2.404 0.000) 2.415 3.262 ( -0.254 1.108 0.000) 1.137 3.266 ( -0.617 0.204 0.000) 0.650 3.544 ( 3.345 -7.427 0.000) 8.146 3.578 ( 1.329 -2.545 0.000) 2.871 3.663 ( 0.089 -0.270 0.000) 0.285 3.665 ( -0.698 -2.006 0.000) 2.124 3.774 ( 6.500 0.467 0.000) 6.517 3.983 ( -3.741 -0.878 0.000) 3.842 4.010 ( 3.218 5.388 0.000) 6.276 4.226 ( -5.612 1.355 0.000) 5.773 ======================= Grid point 10 (8/72) ======================= q-point: (-0.50 0.09 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( -7.321 2.020 0.000) 7.595 0.540 ( 7.321 2.020 0.000) 7.595 0.813 ( -3.971 0.996 0.000) 4.094 0.813 ( 3.971 0.996 0.000) 4.094 0.892 ( -2.424 0.420 0.000) 2.460 0.892 ( 2.424 0.420 0.000) 2.460 1.108 ( -6.200 4.626 0.000) 7.736 1.108 ( 6.200 4.626 0.000) 7.736 1.529 ( -0.634 3.321 0.000) 3.381 1.529 ( 0.634 3.321 0.000) 3.381 1.574 ( -10.798 4.985 0.000) 11.893 1.574 ( 10.798 4.985 0.000) 11.893 1.993 ( -3.783 -4.626 0.000) 5.976 1.993 ( 3.783 -4.626 0.000) 5.976 2.217 ( -4.152 5.465 0.000) 6.863 2.217 ( 4.152 5.465 0.000) 6.863 2.646 ( -1.173 -5.571 0.000) 5.694 2.646 ( 1.173 -5.571 0.000) 5.694 2.751 ( -6.084 -7.682 0.000) 9.799 2.751 ( 6.084 -7.682 0.000) 9.799 2.824 ( -4.592 -5.871 0.000) 7.453 2.824 ( 4.592 -5.871 0.000) 7.453 3.043 ( -5.271 -4.146 0.000) 6.707 3.043 ( 5.271 -4.146 0.000) 6.707 3.210 ( -1.543 2.454 0.000) 2.898 3.210 ( 1.543 2.454 0.000) 2.898 3.262 ( -0.002 2.888 0.000) 2.888 3.262 ( 0.002 2.888 0.000) 2.888 3.590 ( -0.654 -4.689 0.000) 4.735 3.590 ( 0.654 -4.689 0.000) 4.735 3.658 ( -0.181 -1.290 0.000) 1.302 3.658 ( 0.181 -1.290 0.000) 1.302 3.896 ( -4.852 -1.175 0.000) 4.992 3.896 ( 4.852 -1.175 0.000) 4.992 4.103 ( -5.539 3.428 0.000) 6.514 4.103 ( 5.539 3.428 0.000) 6.514 ======================= Grid point 14 (9/72) ======================= q-point: ( 0.00 0.18 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 0.000 12.126 0.000) 12.126 0.612 ( 0.000 11.756 0.000) 11.756 0.721 ( 0.000 7.027 0.000) 7.027 0.847 ( 0.000 14.832 0.000) 14.832 0.865 ( 0.000 5.301 0.000) 5.301 1.141 ( 0.000 4.139 0.000) 4.139 1.223 ( 0.000 7.706 0.000) 7.706 1.384 ( 0.000 13.950 0.000) 13.950 1.489 ( 0.000 12.389 0.000) 12.389 1.569 ( 0.000 -9.282 0.000) 9.282 1.666 ( 0.000 -2.431 0.000) 2.431 1.851 ( 0.000 4.510 0.000) 4.510 2.059 ( 0.000 -2.902 0.000) 2.902 2.089 ( 0.000 -5.272 0.000) 5.272 2.232 ( 0.000 -6.957 0.000) 6.957 2.316 ( 0.000 0.141 0.000) 0.141 2.450 ( 0.000 -4.305 0.000) 4.305 2.458 ( 0.000 -6.786 0.000) 6.786 2.586 ( 0.000 3.611 0.000) 3.611 2.833 ( 0.000 0.594 0.000) 0.594 2.847 ( 0.000 -5.780 0.000) 5.780 2.849 ( 0.000 3.554 0.000) 3.554 2.941 ( 0.000 -5.240 0.000) 5.240 2.998 ( 0.000 -6.561 0.000) 6.561 3.021 ( 0.000 -3.316 0.000) 3.316 3.033 ( 0.000 -13.281 0.000) 13.281 3.206 ( 0.000 -4.612 0.000) 4.612 3.217 ( 0.000 0.578 0.000) 0.578 3.404 ( 0.000 -4.486 0.000) 4.486 3.531 ( 0.000 -0.828 0.000) 0.828 3.571 ( 0.000 -2.748 0.000) 2.748 3.632 ( 0.000 0.381 0.000) 0.381 3.657 ( 0.000 2.967 0.000) 2.967 4.073 ( 0.000 4.737 0.000) 4.737 4.135 ( 0.000 -2.500 0.000) 2.500 4.269 ( 0.000 -4.187 0.000) 4.187 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.17 0.18 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 1.411 10.852 0.000) 10.944 0.551 ( -2.443 12.363 0.000) 12.602 0.716 ( 0.922 5.191 0.000) 5.272 0.900 ( 0.347 6.640 0.000) 6.649 0.925 ( 3.736 4.620 0.000) 5.942 1.104 ( -1.899 5.042 0.000) 5.388 1.286 ( 5.668 9.392 0.000) 10.969 1.292 ( -7.114 9.165 0.000) 11.602 1.375 ( -7.190 6.676 0.000) 9.811 1.558 ( 0.047 0.443 0.000) 0.446 1.690 ( 0.057 4.116 0.000) 4.116 1.916 ( 3.137 -2.431 0.000) 3.969 2.016 ( -5.818 -3.932 0.000) 7.022 2.031 ( -1.990 0.349 0.000) 2.021 2.188 ( -1.611 -3.750 0.000) 4.081 2.376 ( -1.557 -4.373 0.000) 4.642 2.377 ( 3.906 -3.940 0.000) 5.548 2.517 ( 0.376 -0.381 0.000) 0.535 2.628 ( 2.802 -0.801 0.000) 2.914 2.760 ( -5.155 -2.706 0.000) 5.822 2.791 ( -3.752 -3.238 0.000) 4.956 2.834 ( -6.335 -3.190 0.000) 7.093 2.842 ( 0.200 -3.715 0.000) 3.720 3.026 ( 2.851 -5.199 0.000) 5.930 3.070 ( 3.748 -13.366 0.000) 13.882 3.173 ( 6.131 -2.708 0.000) 6.703 3.215 ( 0.934 -3.362 0.000) 3.490 3.226 ( 0.642 1.652 0.000) 1.772 3.396 ( 0.519 -3.434 0.000) 3.473 3.524 ( -0.452 -2.372 0.000) 2.415 3.587 ( 0.500 -5.455 0.000) 5.478 3.637 ( 0.144 -0.740 0.000) 0.754 3.710 ( 4.576 4.562 0.000) 6.461 4.057 ( -5.260 -2.162 0.000) 5.687 4.076 ( 0.352 4.210 0.000) 4.224 4.285 ( -0.140 -2.510 0.000) 2.514 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.33 0.18 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 2.684 8.258 0.000) 8.684 0.576 ( 4.335 5.829 0.000) 7.264 0.782 ( 5.188 3.227 0.000) 6.110 0.827 ( -4.624 3.187 0.000) 5.616 0.957 ( -2.025 1.896 0.000) 2.774 1.056 ( -4.104 4.656 0.000) 6.206 1.157 ( -4.046 5.055 0.000) 6.475 1.215 ( -5.463 -2.267 0.000) 5.915 1.494 ( 10.885 13.098 0.000) 17.030 1.584 ( 2.023 3.722 0.000) 4.236 1.662 ( -1.841 5.413 0.000) 5.718 1.845 ( -6.720 -0.950 0.000) 6.787 1.966 ( -0.993 -0.800 0.000) 1.275 1.989 ( -2.142 3.399 0.000) 4.018 2.206 ( 3.169 -0.580 0.000) 3.221 2.394 ( 2.327 -3.643 0.000) 4.323 2.435 ( 1.569 -9.583 0.000) 9.711 2.464 ( -5.029 -0.967 0.000) 5.121 2.601 ( -3.962 -5.766 0.000) 6.996 2.647 ( -4.991 -8.763 0.000) 10.084 2.774 ( -0.106 1.197 0.000) 1.201 2.799 ( 2.703 -2.703 0.000) 3.823 2.845 ( 1.351 -5.513 0.000) 5.676 3.019 ( -2.920 -5.948 0.000) 6.626 3.159 ( 3.752 -7.532 0.000) 8.414 3.230 ( 0.642 -3.465 0.000) 3.524 3.257 ( 2.381 1.087 0.000) 2.617 3.269 ( 2.508 0.847 0.000) 2.647 3.432 ( 2.458 -4.105 0.000) 4.784 3.515 ( -0.586 -4.791 0.000) 4.827 3.593 ( 0.379 -5.340 0.000) 5.354 3.630 ( -0.847 -2.665 0.000) 2.796 3.809 ( 4.208 3.124 0.000) 5.241 3.956 ( -4.169 -1.451 0.000) 4.414 4.097 ( 1.943 3.230 0.000) 3.769 4.245 ( -3.369 0.211 0.000) 3.376 ======================= Grid point 17 (12/72) ======================= q-point: (-0.50 0.18 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( -2.097 5.862 0.000) 6.225 0.620 ( 2.097 5.862 0.000) 6.225 0.831 ( -5.580 1.053 0.000) 5.679 0.831 ( 5.580 1.053 0.000) 5.679 0.928 ( -6.541 2.753 0.000) 7.097 0.928 ( 6.541 2.753 0.000) 7.097 1.144 ( -1.708 -0.741 0.000) 1.862 1.144 ( 1.708 -0.741 0.000) 1.862 1.620 ( -1.131 5.042 0.000) 5.167 1.620 ( 1.131 5.042 0.000) 5.167 1.706 ( -7.387 7.715 0.000) 10.681 1.706 ( 7.387 7.715 0.000) 10.681 1.951 ( -0.672 1.098 0.000) 1.287 1.951 ( 0.672 1.098 0.000) 1.287 2.312 ( -6.585 3.212 0.000) 7.327 2.312 ( 6.585 3.212 0.000) 7.327 2.456 ( -0.266 -13.515 0.000) 13.517 2.456 ( 0.266 -13.515 0.000) 13.517 2.563 ( -1.814 -6.500 0.000) 6.749 2.563 ( 1.814 -6.500 0.000) 6.749 2.795 ( -1.394 0.088 0.000) 1.397 2.795 ( 1.394 0.088 0.000) 1.397 2.933 ( -4.833 -6.719 0.000) 8.277 2.933 ( 4.833 -6.719 0.000) 8.277 3.217 ( -1.816 -3.067 0.000) 3.564 3.217 ( 1.816 -3.067 0.000) 3.564 3.293 ( -0.342 0.956 0.000) 1.015 3.293 ( 0.342 0.956 0.000) 1.015 3.486 ( -2.265 -5.902 0.000) 6.322 3.486 ( 2.265 -5.902 0.000) 6.322 3.608 ( -1.015 -3.997 0.000) 4.124 3.608 ( 1.015 -3.997 0.000) 4.124 3.882 ( -3.054 0.275 0.000) 3.067 3.882 ( 3.054 0.275 0.000) 3.067 4.162 ( -3.995 2.207 0.000) 4.564 4.162 ( 3.995 2.207 0.000) 4.564 ======================= Grid point 21 (13/72) ======================= q-point: ( 0.00 0.27 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 0.000 10.687 0.000) 10.687 0.796 ( 0.000 7.306 0.000) 7.306 0.833 ( 0.000 4.627 0.000) 4.627 0.964 ( 0.000 4.165 0.000) 4.165 1.015 ( 0.000 4.091 0.000) 4.091 1.185 ( 0.000 1.066 0.000) 1.066 1.420 ( 0.000 -4.987 0.000) 4.987 1.426 ( 0.000 8.407 0.000) 8.407 1.628 ( 0.000 1.074 0.000) 1.074 1.648 ( 0.000 12.469 0.000) 12.469 1.725 ( 0.000 10.074 0.000) 10.074 1.936 ( 0.000 -9.965 0.000) 9.965 1.949 ( 0.000 -6.896 0.000) 6.896 1.970 ( 0.000 7.575 0.000) 7.575 2.201 ( 0.000 3.573 0.000) 3.573 2.302 ( 0.000 -2.336 0.000) 2.336 2.329 ( 0.000 -6.278 0.000) 6.278 2.342 ( 0.000 -7.444 0.000) 7.444 2.652 ( 0.000 2.782 0.000) 2.782 2.726 ( 0.000 -6.272 0.000) 6.272 2.748 ( 0.000 -5.940 0.000) 5.940 2.794 ( 0.000 -7.663 0.000) 7.663 2.897 ( 0.000 -2.770 0.000) 2.770 2.906 ( 0.000 1.266 0.000) 1.266 2.914 ( 0.000 -3.511 0.000) 3.511 2.977 ( 0.000 -0.136 0.000) 0.136 3.114 ( 0.000 -4.368 0.000) 4.368 3.212 ( 0.000 -1.093 0.000) 1.093 3.318 ( 0.000 -4.061 0.000) 4.061 3.455 ( 0.000 -7.628 0.000) 7.628 3.509 ( 0.000 -1.077 0.000) 1.077 3.630 ( 0.000 -0.483 0.000) 0.483 3.765 ( 0.000 6.493 0.000) 6.493 4.071 ( 0.000 -4.073 0.000) 4.073 4.131 ( 0.000 1.314 0.000) 1.314 4.173 ( 0.000 -5.646 0.000) 5.646 ======================= Grid point 22 (14/72) ======================= q-point: ( 0.17 0.27 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( -1.389 9.480 0.000) 9.581 0.762 ( -2.503 8.891 0.000) 9.237 0.818 ( 0.418 4.594 0.000) 4.613 1.000 ( 1.692 3.109 0.000) 3.540 1.001 ( -2.020 3.946 0.000) 4.433 1.160 ( -1.811 1.505 0.000) 2.355 1.371 ( -8.450 -0.561 0.000) 8.469 1.392 ( -5.100 0.648 0.000) 5.141 1.558 ( 2.337 11.064 0.000) 11.309 1.572 ( -3.171 1.065 0.000) 3.345 1.829 ( 3.981 8.100 0.000) 9.026 1.901 ( -1.859 0.864 0.000) 2.050 1.979 ( 2.743 -5.287 0.000) 5.956 2.007 ( 1.847 3.483 0.000) 3.942 2.144 ( -3.685 1.198 0.000) 3.874 2.259 ( -2.544 -7.073 0.000) 7.517 2.312 ( -0.219 -4.019 0.000) 4.025 2.458 ( 5.109 -5.174 0.000) 7.271 2.651 ( -2.912 0.307 0.000) 2.928 2.655 ( -7.933 -4.414 0.000) 9.079 2.704 ( 1.627 -3.104 0.000) 3.505 2.776 ( -2.823 -4.446 0.000) 5.267 2.846 ( 1.985 -7.776 0.000) 8.025 2.849 ( -2.580 0.917 0.000) 2.738 2.952 ( 0.899 -1.268 0.000) 1.555 3.081 ( 4.700 -5.670 0.000) 7.365 3.167 ( 4.697 -2.116 0.000) 5.152 3.248 ( 1.372 0.397 0.000) 1.428 3.321 ( 1.431 -4.049 0.000) 4.294 3.455 ( -3.868 -4.219 0.000) 5.724 3.456 ( 0.095 -7.825 0.000) 7.826 3.620 ( -1.727 -1.259 0.000) 2.137 3.813 ( 3.704 5.620 0.000) 6.730 4.003 ( -3.835 -3.070 0.000) 4.912 4.127 ( -0.257 1.102 0.000) 1.132 4.220 ( 2.057 -4.128 0.000) 4.612 ======================= Grid point 23 (15/72) ======================= q-point: ( 0.33 0.27 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 0.862 6.645 0.000) 6.701 0.731 ( 0.470 8.761 0.000) 8.774 0.865 ( 3.770 4.046 0.000) 5.530 0.915 ( -5.529 5.293 0.000) 7.654 0.997 ( -2.936 2.595 0.000) 3.918 1.125 ( -2.741 2.742 0.000) 3.877 1.166 ( -8.078 -2.896 0.000) 8.581 1.201 ( -8.922 -0.238 0.000) 8.926 1.593 ( 3.292 -0.724 0.000) 3.371 1.661 ( 4.698 5.587 0.000) 7.300 1.846 ( -1.219 10.986 0.000) 11.053 1.881 ( 0.068 3.634 0.000) 3.635 2.023 ( -0.368 5.449 0.000) 5.461 2.049 ( 1.534 1.905 0.000) 2.446 2.125 ( 4.094 -6.898 0.000) 8.021 2.216 ( -1.659 -9.432 0.000) 9.576 2.248 ( -4.722 -8.539 0.000) 9.758 2.482 ( -5.308 -6.160 0.000) 8.132 2.544 ( -3.715 4.156 0.000) 5.575 2.562 ( -1.559 -0.210 0.000) 1.573 2.722 ( 1.798 -5.968 0.000) 6.233 2.774 ( 2.802 -1.300 0.000) 3.089 2.811 ( -0.760 1.945 0.000) 2.088 2.918 ( -4.100 -3.388 0.000) 5.319 2.978 ( 7.611 -8.908 0.000) 11.717 3.143 ( 1.213 -4.861 0.000) 5.011 3.254 ( 2.314 -2.839 0.000) 3.663 3.258 ( 0.257 -1.991 0.000) 2.007 3.368 ( 2.009 -2.225 0.000) 2.998 3.394 ( -1.305 -6.611 0.000) 6.739 3.463 ( 0.785 -7.903 0.000) 7.942 3.559 ( -3.497 -4.994 0.000) 6.096 3.883 ( 2.279 4.078 0.000) 4.672 3.941 ( -2.104 0.154 0.000) 2.110 4.135 ( 1.362 0.692 0.000) 1.528 4.229 ( -1.196 -1.919 0.000) 2.261 ======================= Grid point 24 (16/72) ======================= q-point: (-0.50 0.27 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -2.387 6.881 0.000) 7.283 0.748 ( 2.387 6.881 0.000) 7.283 0.868 ( -5.074 3.018 0.000) 5.903 0.868 ( 5.074 3.018 0.000) 5.903 0.977 ( -6.848 1.673 0.000) 7.049 0.977 ( 6.848 1.673 0.000) 7.049 1.123 ( -0.087 -0.270 0.000) 0.284 1.123 ( 0.087 -0.270 0.000) 0.284 1.668 ( -3.216 0.845 0.000) 3.325 1.668 ( 3.216 0.845 0.000) 3.325 1.868 ( -2.328 7.371 0.000) 7.730 1.868 ( 2.328 7.371 0.000) 7.730 2.026 ( -1.637 5.254 0.000) 5.503 2.026 ( 1.637 5.254 0.000) 5.503 2.194 ( -0.024 -10.608 0.000) 10.608 2.194 ( 0.024 -10.608 0.000) 10.608 2.293 ( -9.664 -6.273 0.000) 11.521 2.293 ( 9.664 -6.273 0.000) 11.521 2.535 ( -1.049 2.950 0.000) 3.131 2.535 ( 1.049 2.950 0.000) 3.131 2.807 ( -0.467 -0.324 0.000) 0.569 2.807 ( 0.467 -0.324 0.000) 0.569 2.808 ( -5.324 -4.200 0.000) 6.781 2.808 ( 5.324 -4.200 0.000) 6.781 3.113 ( -4.349 -6.474 0.000) 7.799 3.113 ( 4.349 -6.474 0.000) 7.799 3.265 ( -0.381 -4.612 0.000) 4.627 3.265 ( 0.381 -4.612 0.000) 4.627 3.388 ( -0.053 -3.148 0.000) 3.149 3.388 ( 0.053 -3.148 0.000) 3.149 3.496 ( -2.328 -7.558 0.000) 7.909 3.496 ( 2.328 -7.558 0.000) 7.909 3.911 ( -0.956 2.462 0.000) 2.641 3.911 ( 0.956 2.462 0.000) 2.641 4.182 ( -2.744 -0.126 0.000) 2.747 4.182 ( 2.744 -0.126 0.000) 2.747 ======================= Grid point 28 (17/72) ======================= q-point: ( 0.00 0.36 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 0.000 4.293 0.000) 4.293 0.901 ( 0.000 3.768 0.000) 3.768 0.950 ( 0.000 8.263 0.000) 8.263 1.007 ( 0.000 0.343 0.000) 0.343 1.057 ( 0.000 0.367 0.000) 0.367 1.219 ( 0.000 3.428 0.000) 3.428 1.377 ( 0.000 -1.332 0.000) 1.332 1.435 ( 0.000 -3.091 0.000) 3.091 1.750 ( 0.000 6.009 0.000) 6.009 1.752 ( 0.000 -6.859 0.000) 6.859 1.800 ( 0.000 -4.369 0.000) 4.369 1.831 ( 0.000 4.945 0.000) 4.945 1.894 ( 0.000 4.436 0.000) 4.436 2.120 ( 0.000 4.955 0.000) 4.955 2.206 ( 0.000 -1.800 0.000) 1.800 2.211 ( 0.000 -6.283 0.000) 6.283 2.212 ( 0.000 -5.525 0.000) 5.525 2.341 ( 0.000 9.536 0.000) 9.536 2.609 ( 0.000 -5.789 0.000) 5.789 2.681 ( 0.000 -3.928 0.000) 3.928 2.686 ( 0.000 0.555 0.000) 0.555 2.697 ( 0.000 -0.631 0.000) 0.631 2.844 ( 0.000 -1.634 0.000) 1.634 2.850 ( 0.000 -2.908 0.000) 2.908 2.881 ( 0.000 -2.644 0.000) 2.644 3.020 ( 0.000 2.783 0.000) 2.783 3.053 ( 0.000 -1.630 0.000) 1.630 3.169 ( 0.000 -3.852 0.000) 3.852 3.255 ( 0.000 -2.391 0.000) 2.391 3.302 ( 0.000 -6.990 0.000) 6.990 3.505 ( 0.000 0.952 0.000) 0.952 3.618 ( 0.000 -0.660 0.000) 0.660 3.890 ( 0.000 6.132 0.000) 6.132 3.983 ( 0.000 -4.578 0.000) 4.578 4.055 ( 0.000 -6.223 0.000) 6.223 4.130 ( 0.000 -1.358 0.000) 1.358 ======================= Grid point 29 (18/72) ======================= q-point: ( 0.17 0.36 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -0.829 6.396 0.000) 6.449 0.893 ( -0.840 4.640 0.000) 4.715 0.894 ( -1.873 5.159 0.000) 5.489 1.040 ( 1.771 0.988 0.000) 2.028 1.048 ( -0.785 0.529 0.000) 0.947 1.196 ( -2.188 2.981 0.000) 3.698 1.332 ( -8.397 -1.913 0.000) 8.612 1.354 ( -5.425 -4.753 0.000) 7.213 1.597 ( -3.699 3.600 0.000) 5.161 1.747 ( 1.444 6.466 0.000) 6.625 1.863 ( 3.323 -5.587 0.000) 6.501 1.921 ( 2.211 1.874 0.000) 2.898 1.958 ( 2.336 2.528 0.000) 3.441 2.086 ( -0.341 2.421 0.000) 2.445 2.131 ( -2.570 -4.226 0.000) 4.946 2.207 ( -1.475 -6.009 0.000) 6.187 2.256 ( -6.376 8.876 0.000) 10.928 2.352 ( 6.859 -3.852 0.000) 7.867 2.591 ( -1.508 -4.862 0.000) 5.090 2.603 ( -4.473 -1.831 0.000) 4.833 2.659 ( -0.339 -2.870 0.000) 2.890 2.681 ( -5.212 -4.508 0.000) 6.891 2.816 ( 2.066 3.350 0.000) 3.936 2.843 ( 1.276 -0.199 0.000) 1.292 2.975 ( -1.004 -0.551 0.000) 1.145 2.993 ( 3.726 -0.348 0.000) 3.743 3.120 ( 4.391 -2.708 0.000) 5.159 3.232 ( 0.926 -2.714 0.000) 2.867 3.250 ( 2.368 -3.782 0.000) 4.462 3.302 ( 0.199 -6.113 0.000) 6.117 3.387 ( -8.109 -1.983 0.000) 8.348 3.578 ( -5.240 -3.333 0.000) 6.210 3.919 ( 2.301 5.159 0.000) 5.649 3.953 ( -0.204 -1.553 0.000) 1.566 4.124 ( -0.341 -1.234 0.000) 1.280 4.129 ( 3.719 -5.124 0.000) 6.331 ======================= Grid point 30 (19/72) ======================= q-point: ( 0.33 0.36 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -0.598 7.265 0.000) 7.290 0.876 ( -0.178 5.600 0.000) 5.603 0.922 ( 2.216 2.431 0.000) 3.290 1.013 ( -3.175 3.752 0.000) 4.916 1.051 ( -2.531 2.140 0.000) 3.314 1.103 ( -7.394 -2.061 0.000) 7.676 1.174 ( -6.619 -2.233 0.000) 6.986 1.181 ( -3.454 2.680 0.000) 4.372 1.621 ( 3.217 4.319 0.000) 5.385 1.769 ( -0.773 5.260 0.000) 5.317 1.930 ( 0.683 -4.486 0.000) 4.538 1.932 ( -1.716 1.230 0.000) 2.111 1.973 ( 4.650 -5.422 0.000) 7.143 2.071 ( -2.483 -5.175 0.000) 5.739 2.089 ( -4.548 0.705 0.000) 4.602 2.129 ( 1.731 3.823 0.000) 4.197 2.193 ( -1.700 4.566 0.000) 4.872 2.364 ( -7.354 -5.526 0.000) 9.199 2.568 ( 0.499 -0.992 0.000) 1.111 2.586 ( 0.260 -1.391 0.000) 1.415 2.635 ( 4.192 -1.697 0.000) 4.523 2.695 ( 3.969 -5.795 0.000) 7.024 2.837 ( -2.068 1.956 0.000) 2.847 2.901 ( 4.895 0.928 0.000) 4.982 2.916 ( -4.235 2.382 0.000) 4.859 3.070 ( 1.576 -2.112 0.000) 2.635 3.153 ( -2.112 -6.567 0.000) 6.898 3.208 ( -1.517 -1.708 0.000) 2.285 3.289 ( 0.515 -9.347 0.000) 9.361 3.294 ( 1.504 -3.883 0.000) 4.164 3.335 ( 1.909 -2.167 0.000) 2.888 3.433 ( -7.132 -7.533 0.000) 10.373 3.960 ( 1.152 3.860 0.000) 4.028 3.963 ( 0.498 2.029 0.000) 2.089 4.128 ( 0.998 -1.235 0.000) 1.588 4.174 ( 0.551 -3.556 0.000) 3.598 ======================= Grid point 31 (20/72) ======================= q-point: (-0.50 0.36 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( -3.112 6.124 0.000) 6.869 0.878 ( 3.112 6.124 0.000) 6.869 0.942 ( -2.115 4.187 0.000) 4.691 0.942 ( 2.115 4.187 0.000) 4.691 0.987 ( -3.403 -0.175 0.000) 3.407 0.987 ( 3.403 -0.175 0.000) 3.407 1.144 ( -0.840 1.533 0.000) 1.748 1.144 ( 0.840 1.533 0.000) 1.748 1.701 ( -4.372 3.086 0.000) 5.352 1.701 ( 4.372 3.086 0.000) 5.352 1.919 ( -0.223 -1.366 0.000) 1.384 1.919 ( 0.223 -1.366 0.000) 1.384 2.033 ( -1.074 -4.590 0.000) 4.714 2.033 ( 1.074 -4.590 0.000) 4.714 2.135 ( -3.190 -2.105 0.000) 3.822 2.135 ( 3.190 -2.105 0.000) 3.822 2.191 ( -4.821 2.585 0.000) 5.470 2.191 ( 4.821 2.585 0.000) 5.470 2.582 ( -0.421 -0.227 0.000) 0.478 2.582 ( 0.421 -0.227 0.000) 0.478 2.757 ( -5.679 0.255 0.000) 5.685 2.757 ( 5.679 0.255 0.000) 5.685 2.802 ( -5.517 -0.925 0.000) 5.594 2.802 ( 5.517 -0.925 0.000) 5.594 3.009 ( -5.072 -3.600 0.000) 6.220 3.009 ( 5.072 -3.600 0.000) 6.220 3.170 ( -2.091 -3.047 0.000) 3.696 3.170 ( 2.091 -3.047 0.000) 3.696 3.320 ( -3.142 -9.585 0.000) 10.086 3.320 ( 3.142 -9.585 0.000) 10.086 3.341 ( -1.388 -3.088 0.000) 3.386 3.341 ( 1.388 -3.088 0.000) 3.386 3.969 ( -0.084 3.321 0.000) 3.322 3.969 ( 0.084 3.321 0.000) 3.322 4.160 ( -1.539 -2.086 0.000) 2.592 4.160 ( 1.539 -2.086 0.000) 2.592 ======================= Grid point 35 (21/72) ======================= q-point: ( 0.00 0.45 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 0.000 3.190 0.000) 3.190 0.962 ( 0.000 3.127 0.000) 3.127 0.994 ( 0.000 -1.543 0.000) 1.543 1.027 ( 0.000 -3.071 0.000) 3.071 1.114 ( 0.000 8.526 0.000) 8.526 1.282 ( 0.000 -8.125 0.000) 8.125 1.319 ( 0.000 5.597 0.000) 5.597 1.389 ( 0.000 -1.873 0.000) 1.873 1.726 ( 0.000 -1.544 0.000) 1.544 1.731 ( 0.000 3.553 0.000) 3.553 1.761 ( 0.000 -3.552 0.000) 3.552 1.819 ( 0.000 -4.326 0.000) 4.326 1.999 ( 0.000 5.680 0.000) 5.680 2.102 ( 0.000 -4.887 0.000) 4.887 2.125 ( 0.000 0.025 0.000) 0.025 2.136 ( 0.000 -1.851 0.000) 1.851 2.335 ( 0.000 8.691 0.000) 8.691 2.489 ( 0.000 -6.926 0.000) 6.926 2.518 ( 0.000 7.677 0.000) 7.677 2.621 ( 0.000 -3.168 0.000) 3.168 2.673 ( 0.000 -1.032 0.000) 1.032 2.678 ( 0.000 -0.971 0.000) 0.971 2.809 ( 0.000 -0.881 0.000) 0.881 2.827 ( 0.000 -2.410 0.000) 2.410 2.891 ( 0.000 6.071 0.000) 6.071 3.041 ( 0.000 -8.381 0.000) 8.381 3.046 ( 0.000 0.475 0.000) 0.475 3.052 ( 0.000 0.374 0.000) 0.374 3.223 ( 0.000 -0.892 0.000) 0.892 3.225 ( 0.000 -1.355 0.000) 1.355 3.549 ( 0.000 3.149 0.000) 3.149 3.600 ( 0.000 -1.637 0.000) 1.637 3.917 ( 0.000 -1.406 0.000) 1.406 3.947 ( 0.000 -4.222 0.000) 4.222 3.999 ( 0.000 5.022 0.000) 5.022 4.082 ( 0.000 -3.425 0.000) 3.425 ======================= Grid point 36 (22/72) ======================= q-point: ( 0.17 0.45 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 0.813 3.383 0.000) 3.480 0.959 ( -0.352 2.873 0.000) 2.895 0.996 ( -0.554 0.577 0.000) 0.799 1.018 ( -0.766 -2.992 0.000) 3.089 1.078 ( -1.853 5.472 0.000) 5.777 1.220 ( -5.465 -7.954 0.000) 9.650 1.276 ( -3.965 4.171 0.000) 5.755 1.318 ( -5.614 -0.269 0.000) 5.620 1.727 ( 1.153 8.601 0.000) 8.678 1.756 ( 2.725 -1.451 0.000) 3.087 1.787 ( 1.821 -3.655 0.000) 4.083 1.894 ( 4.126 -7.677 0.000) 8.716 1.991 ( -0.955 5.479 0.000) 5.562 2.099 ( -3.816 1.195 0.000) 3.999 2.099 ( -0.969 -5.346 0.000) 5.433 2.121 ( -0.338 -0.284 0.000) 0.441 2.364 ( 2.260 4.217 0.000) 4.784 2.427 ( -5.860 7.933 0.000) 9.863 2.473 ( -2.086 -6.520 0.000) 6.846 2.548 ( -4.384 -4.369 0.000) 6.189 2.613 ( -2.548 -0.842 0.000) 2.683 2.628 ( -2.576 -1.797 0.000) 3.141 2.867 ( 4.725 2.680 0.000) 5.433 2.920 ( 2.185 7.094 0.000) 7.423 2.926 ( 5.041 -2.766 0.000) 5.750 3.029 ( -0.700 1.756 0.000) 1.890 3.069 ( 0.939 -2.404 0.000) 2.581 3.082 ( 1.979 -9.152 0.000) 9.364 3.226 ( 0.272 0.321 0.000) 0.421 3.247 ( 1.839 -1.595 0.000) 2.435 3.399 ( -10.536 3.246 0.000) 11.024 3.491 ( -9.289 -5.294 0.000) 10.692 3.959 ( 3.563 2.186 0.000) 4.180 4.011 ( 0.991 4.253 0.000) 4.367 4.030 ( 4.573 -4.733 0.000) 6.581 4.082 ( 0.080 -2.974 0.000) 2.975 ======================= Grid point 37 (23/72) ======================= q-point: ( 0.33 0.45 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -0.308 2.533 0.000) 2.552 0.958 ( -1.716 4.734 0.000) 5.036 0.979 ( 1.335 2.929 0.000) 3.219 0.999 ( -1.129 -2.764 0.000) 2.986 1.066 ( -2.253 -0.140 0.000) 2.257 1.109 ( -1.735 -4.210 0.000) 4.553 1.154 ( -6.608 4.697 0.000) 8.107 1.211 ( -4.300 -0.461 0.000) 4.325 1.762 ( 1.471 9.536 0.000) 9.649 1.812 ( 0.008 -0.679 0.000) 0.679 1.831 ( 4.183 -3.223 0.000) 5.281 1.938 ( 0.109 -5.342 0.000) 5.343 1.960 ( -1.650 3.729 0.000) 4.078 1.997 ( -4.535 1.729 0.000) 4.853 2.046 ( -3.087 -4.118 0.000) 5.147 2.098 ( -2.597 -5.970 0.000) 6.510 2.343 ( -1.939 8.603 0.000) 8.819 2.350 ( -2.713 4.216 0.000) 5.013 2.468 ( 1.927 -7.441 0.000) 7.686 2.494 ( -0.861 -6.319 0.000) 6.378 2.644 ( 5.139 0.545 0.000) 5.167 2.647 ( 4.796 -0.192 0.000) 4.800 2.909 ( -2.544 4.825 0.000) 5.454 2.960 ( 1.426 5.141 0.000) 5.335 2.975 ( 0.638 2.096 0.000) 2.192 3.026 ( -6.958 -2.875 0.000) 7.529 3.064 ( 2.930 -2.062 0.000) 3.583 3.102 ( 0.345 -8.992 0.000) 8.998 3.221 ( -0.911 2.474 0.000) 2.637 3.237 ( -2.053 -0.885 0.000) 2.236 3.282 ( 0.868 -3.239 0.000) 3.354 3.293 ( -7.480 -5.955 0.000) 9.561 4.018 ( 1.793 3.603 0.000) 4.025 4.031 ( 0.687 3.391 0.000) 3.460 4.090 ( 0.717 -2.585 0.000) 2.683 4.097 ( 1.662 -4.216 0.000) 4.532 ======================= Grid point 38 (24/72) ======================= q-point: (-0.50 0.45 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -0.272 1.951 0.000) 1.970 0.952 ( 0.272 1.951 0.000) 1.970 0.979 ( -0.575 -0.734 0.000) 0.933 0.979 ( 0.575 -0.734 0.000) 0.933 1.047 ( -2.953 5.961 0.000) 6.652 1.047 ( 2.953 5.961 0.000) 6.652 1.138 ( -2.584 -2.740 0.000) 3.767 1.138 ( 2.584 -2.740 0.000) 3.767 1.789 ( -1.459 5.869 0.000) 6.047 1.789 ( 1.459 5.869 0.000) 6.047 1.911 ( -2.682 -3.880 0.000) 4.717 1.911 ( 2.682 -3.880 0.000) 4.717 1.943 ( -0.609 0.647 0.000) 0.888 1.943 ( 0.609 0.647 0.000) 0.888 2.031 ( -2.150 -5.584 0.000) 5.983 2.031 ( 2.150 -5.584 0.000) 5.983 2.326 ( -0.023 8.028 0.000) 8.028 2.326 ( 0.023 8.028 0.000) 8.028 2.489 ( -0.203 -8.091 0.000) 8.094 2.489 ( 0.203 -8.091 0.000) 8.094 2.789 ( -7.540 2.265 0.000) 7.873 2.789 ( 7.540 2.265 0.000) 7.873 2.815 ( -10.173 0.705 0.000) 10.197 2.815 ( 10.173 0.705 0.000) 10.197 2.980 ( -0.520 2.224 0.000) 2.284 2.980 ( 0.520 2.224 0.000) 2.284 3.108 ( -0.172 -8.623 0.000) 8.624 3.108 ( 0.172 -8.623 0.000) 8.624 3.198 ( -0.234 2.379 0.000) 2.390 3.198 ( 0.234 2.379 0.000) 2.390 3.273 ( -1.556 -4.090 0.000) 4.376 3.273 ( 1.556 -4.090 0.000) 4.376 4.037 ( -0.175 3.642 0.000) 3.647 4.037 ( 0.175 3.642 0.000) 3.647 4.106 ( -0.474 -3.311 0.000) 3.345 4.106 ( 0.474 -3.311 0.000) 3.345 ======================= 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.104 ( 0.000 0.000 5.322) 5.322 0.268 ( 0.000 0.000 11.976) 11.976 0.431 ( 0.000 0.000 16.264) 16.264 0.522 ( 0.000 0.000 -1.623) 1.623 0.720 ( 0.000 0.000 -2.475) 2.475 0.930 ( 0.000 0.000 0.875) 0.875 1.015 ( 0.000 0.000 -1.057) 1.057 1.213 ( 0.000 0.000 -4.974) 4.974 1.223 ( 0.000 0.000 8.086) 8.086 1.715 ( 0.000 0.000 2.085) 2.085 1.767 ( 0.000 0.000 -3.407) 3.407 1.779 ( 0.000 0.000 4.964) 4.964 1.818 ( 0.000 0.000 2.857) 2.857 2.038 ( 0.000 0.000 -3.899) 3.899 2.146 ( 0.000 0.000 -6.559) 6.559 2.311 ( 0.000 0.000 -7.570) 7.570 2.343 ( 0.000 0.000 2.638) 2.638 2.559 ( 0.000 0.000 1.338) 1.338 2.675 ( 0.000 0.000 1.883) 1.883 2.706 ( 0.000 0.000 -0.551) 0.551 2.720 ( 0.000 0.000 -0.300) 0.300 2.985 ( 0.000 0.000 -2.659) 2.659 3.048 ( 0.000 0.000 6.222) 6.222 3.088 ( 0.000 0.000 -2.257) 2.257 3.197 ( 0.000 0.000 2.035) 2.035 3.210 ( 0.000 0.000 -5.855) 5.855 3.355 ( 0.000 0.000 0.351) 0.351 3.372 ( 0.000 0.000 -2.323) 2.323 3.538 ( 0.000 0.000 2.413) 2.413 3.539 ( 0.000 0.000 0.717) 0.717 3.587 ( 0.000 0.000 -1.497) 1.497 3.597 ( 0.000 0.000 -0.554) 0.554 3.636 ( 0.000 0.000 3.303) 3.303 3.704 ( 0.000 0.000 -0.663) 0.663 4.369 ( 0.000 0.000 1.118) 1.118 4.421 ( 0.000 0.000 -0.186) 0.186 ======================= 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 7.937 0.000 9.069) 12.052 0.435 ( 11.841 0.000 6.019) 13.283 0.557 ( 13.470 0.000 8.500) 15.927 0.613 ( 9.831 0.000 -1.315) 9.918 0.743 ( 2.033 0.000 -1.914) 2.792 0.926 ( -0.435 0.000 0.769) 0.884 1.001 ( -1.397 0.000 -0.916) 1.670 1.122 ( -4.712 0.000 3.012) 5.592 1.363 ( -0.269 0.000 -5.885) 5.891 1.567 ( -7.769 0.000 3.373) 8.470 1.691 ( -3.450 0.000 1.256) 3.672 1.819 ( 3.838 0.000 4.698) 6.066 1.962 ( 0.372 0.000 -3.010) 3.032 2.169 ( 1.347 0.000 -5.088) 5.263 2.226 ( 3.082 0.000 -6.245) 6.964 2.299 ( -1.372 0.000 -5.917) 6.074 2.364 ( 7.301 0.000 -0.968) 7.365 2.612 ( 4.613 0.000 -7.789) 9.053 2.650 ( 3.637 0.000 4.966) 6.156 2.679 ( -1.704 0.000 -1.512) 2.278 2.724 ( -0.413 0.000 -0.978) 1.061 2.982 ( 0.137 0.000 -2.663) 2.667 3.039 ( -0.415 0.000 6.032) 6.047 3.108 ( 0.157 0.000 -3.481) 3.485 3.174 ( -0.544 0.000 -1.292) 1.402 3.250 ( 0.752 0.000 -1.377) 1.569 3.314 ( -4.508 0.000 -1.344) 4.704 3.336 ( -2.229 0.000 2.052) 3.029 3.531 ( 0.563 0.000 -2.437) 2.502 3.579 ( 2.777 0.000 0.046) 2.777 3.613 ( 1.354 0.000 -0.514) 1.448 3.622 ( 1.100 0.000 -4.044) 4.190 3.710 ( 5.246 0.000 3.203) 6.147 3.779 ( 6.869 0.000 0.688) 6.903 4.258 ( -8.480 0.000 7.500) 11.321 4.343 ( -4.017 0.000 1.227) 4.201 ======================= 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 5.775 0.000 12.511) 13.780 0.668 ( 9.393 0.000 2.073) 9.619 0.756 ( -1.281 0.000 1.494) 1.968 0.793 ( 2.279 0.000 -0.737) 2.395 0.853 ( 11.897 0.000 0.741) 11.920 0.912 ( -0.858 0.000 0.442) 0.965 0.957 ( -2.729 0.000 -0.543) 2.782 1.126 ( 7.661 0.000 5.163) 9.239 1.274 ( -4.818 0.000 -3.251) 5.812 1.481 ( 0.181 0.000 5.193) 5.196 1.602 ( -5.474 0.000 0.053) 5.474 1.838 ( -10.666 0.000 -3.600) 11.257 1.937 ( 7.182 0.000 3.717) 8.087 2.128 ( -2.074 0.000 -0.521) 2.139 2.172 ( -4.080 0.000 -0.560) 4.119 2.238 ( -4.705 0.000 -1.853) 5.057 2.592 ( 11.011 0.000 -2.736) 11.346 2.650 ( -0.661 0.000 -3.302) 3.368 2.697 ( -1.907 0.000 -2.199) 2.910 2.743 ( 4.025 0.000 1.343) 4.243 2.784 ( 7.915 0.000 -9.816) 12.610 2.983 ( -1.463 0.000 -2.025) 2.499 3.051 ( 1.835 0.000 4.613) 4.964 3.080 ( -0.791 0.000 -4.948) 5.011 3.178 ( -0.106 0.000 -3.208) 3.210 3.211 ( -4.965 0.000 0.121) 4.967 3.226 ( -1.997 0.000 1.536) 2.519 3.290 ( -1.912 0.000 4.488) 4.879 3.555 ( 1.497 0.000 -5.109) 5.324 3.615 ( -1.087 0.000 -5.323) 5.433 3.630 ( 1.848 0.000 -0.355) 1.882 3.642 ( 1.122 0.000 -0.478) 1.219 3.845 ( 6.658 0.000 4.524) 8.049 3.912 ( 5.084 0.000 0.972) 5.176 4.124 ( -4.110 0.000 7.291) 8.370 4.235 ( -6.007 0.000 1.886) 6.296 ======================= 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -8.026 0.000 7.768) 11.170 0.624 ( 8.026 0.000 7.768) 11.170 0.805 ( -2.752 0.000 0.462) 2.790 0.805 ( 2.752 0.000 0.462) 2.790 0.904 ( -1.112 0.000 -0.095) 1.116 0.904 ( 1.112 0.000 -0.095) 1.116 1.069 ( -8.724 0.000 3.019) 9.232 1.069 ( 8.724 0.000 3.019) 9.232 1.430 ( -11.158 0.000 -3.470) 11.685 1.430 ( 11.158 0.000 -3.470) 11.685 1.593 ( -10.020 0.000 3.225) 10.526 1.593 ( 10.020 0.000 3.225) 10.526 2.102 ( -7.815 0.000 1.694) 7.997 2.102 ( 7.815 0.000 1.694) 7.997 2.116 ( -1.028 0.000 -0.610) 1.196 2.116 ( 1.028 0.000 -0.610) 1.196 2.659 ( -1.376 0.000 -3.377) 3.646 2.659 ( 1.376 0.000 -3.377) 3.646 2.760 ( -3.730 0.000 -2.680) 4.593 2.760 ( 3.730 0.000 -2.680) 4.593 2.907 ( -4.420 0.000 -3.595) 5.697 2.907 ( 4.420 0.000 -3.595) 5.697 3.114 ( -3.984 0.000 2.196) 4.549 3.114 ( 3.984 0.000 2.196) 4.549 3.119 ( -3.658 0.000 -4.588) 5.868 3.119 ( 3.658 0.000 -4.588) 5.868 3.243 ( -2.352 0.000 3.400) 4.134 3.243 ( 2.352 0.000 3.400) 4.134 3.587 ( -1.482 0.000 -5.419) 5.618 3.587 ( 1.482 0.000 -5.419) 5.618 3.653 ( -0.235 0.000 -0.463) 0.519 3.653 ( 0.235 0.000 -0.463) 0.519 3.953 ( -2.433 0.000 3.325) 4.120 3.953 ( 2.433 0.000 3.325) 4.120 4.115 ( -4.103 0.000 4.011) 5.738 4.115 ( 4.103 0.000 4.011) 5.738 ======================= Grid point 84 (29/72) ======================= q-point: ( 0.00 0.09 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.269 ( 0.000 6.578 6.841) 9.490 0.340 ( 0.000 14.776 0.300) 14.779 0.542 ( 0.000 7.082 -2.598) 7.544 0.674 ( 0.000 15.175 12.984) 19.972 0.755 ( 0.000 3.367 -2.336) 4.098 1.017 ( 0.000 7.359 0.254) 7.363 1.091 ( 0.000 5.531 -1.138) 5.647 1.267 ( 0.000 5.946 -4.058) 7.199 1.282 ( 0.000 6.652 8.653) 10.914 1.693 ( 0.000 -0.367 1.017) 1.081 1.720 ( 0.000 -4.949 -1.867) 5.290 1.826 ( 0.000 1.148 2.255) 2.530 2.022 ( 0.000 -1.167 -5.066) 5.198 2.110 ( 0.000 -2.395 -4.795) 5.360 2.162 ( 0.000 15.409 -15.241) 21.673 2.322 ( 0.000 -1.927 -6.428) 6.711 2.340 ( 0.000 0.276 1.851) 1.871 2.520 ( 0.000 -1.370 1.337) 1.915 2.595 ( 0.000 -5.521 -0.150) 5.523 2.719 ( 0.000 0.657 -1.715) 1.837 2.774 ( 0.000 3.612 0.487) 3.645 2.976 ( 0.000 -0.933 -2.279) 2.463 2.990 ( 0.000 -4.494 3.208) 5.521 3.081 ( 0.000 -1.697 0.529) 1.778 3.170 ( 0.000 -6.054 -6.309) 8.744 3.207 ( 0.000 0.776 1.526) 1.713 3.214 ( 0.000 -8.139 0.849) 8.183 3.387 ( 0.000 -9.171 4.204) 10.089 3.453 ( 0.000 0.978 -2.003) 2.229 3.522 ( 0.000 -1.058 -0.331) 1.109 3.571 ( 0.000 2.532 1.797) 3.105 3.601 ( 0.000 0.897 -1.213) 1.509 3.694 ( 0.000 -1.037 0.974) 1.422 3.832 ( 0.000 9.081 -3.148) 9.611 4.332 ( 0.000 -5.654 4.922) 7.496 4.347 ( 0.000 -2.172 1.179) 2.471 ======================= Grid point 85 (30/72) ======================= q-point: ( 0.17 0.09 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 8.482 -0.557 5.923) 10.361 0.448 ( 5.648 7.694 5.201) 10.869 0.620 ( 6.348 3.123 -0.902) 7.132 0.776 ( 6.683 10.873 4.396) 13.498 0.809 ( 5.582 6.310 -0.579) 8.445 1.011 ( -1.149 5.511 0.679) 5.670 1.069 ( -1.702 5.967 -0.630) 6.237 1.154 ( -3.492 7.584 2.247) 8.646 1.343 ( -0.579 0.851 1.641) 1.937 1.564 ( -5.509 0.734 2.553) 6.116 1.678 ( -2.714 -0.297 1.578) 3.154 1.912 ( -0.471 3.418 -2.762) 4.420 1.966 ( -0.661 -0.110 -2.209) 2.309 2.101 ( -0.805 -6.112 -2.374) 6.606 2.219 ( -2.212 0.504 -3.012) 3.771 2.311 ( 2.405 0.416 -6.042) 6.516 2.418 ( 4.856 2.623 -2.617) 6.108 2.559 ( -0.363 -5.406 1.400) 5.596 2.599 ( 6.453 -1.821 -6.226) 9.150 2.709 ( -0.727 -0.287 -2.693) 2.804 2.742 ( -1.785 2.407 0.596) 3.055 2.953 ( -1.655 -3.103 -1.114) 3.689 2.968 ( -1.673 -5.702 2.258) 6.357 3.089 ( -0.907 -3.088 -2.784) 4.256 3.180 ( 1.127 -0.378 -1.878) 2.223 3.230 ( 1.388 -1.950 0.606) 2.469 3.245 ( 1.710 -3.993 -0.061) 4.344 3.347 ( -3.845 -2.881 3.128) 5.734 3.437 ( 1.628 -5.322 -1.447) 5.751 3.558 ( 0.963 -2.242 -2.296) 3.350 3.597 ( 1.489 1.310 0.325) 2.010 3.654 ( 3.873 2.620 -0.487) 4.701 3.724 ( 3.160 -1.282 3.056) 4.579 3.867 ( 2.965 6.072 -3.020) 7.401 4.229 ( -6.339 -2.364 6.785) 9.582 4.332 ( -2.845 -1.171 0.991) 3.232 ======================= Grid point 86 (31/72) ======================= q-point: ( 0.33 0.09 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 6.281 0.662 7.876) 10.095 0.583 ( 6.872 -1.284 3.093) 7.644 0.758 ( 5.953 -0.262 0.428) 5.974 0.827 ( -1.944 3.011 2.496) 4.367 0.920 ( 2.293 3.451 0.816) 4.223 0.966 ( -2.226 3.954 1.111) 4.671 1.036 ( -0.083 7.369 0.406) 7.380 1.224 ( 8.816 5.204 -2.552) 10.551 1.273 ( -4.219 4.846 3.938) 7.536 1.522 ( 1.895 3.869 3.664) 5.655 1.617 ( -3.962 1.510 0.579) 4.279 1.842 ( -9.628 0.572 -3.033) 10.111 1.923 ( 1.946 -0.446 0.270) 2.014 2.060 ( -2.897 -6.985 -0.306) 7.568 2.183 ( -0.294 3.095 0.557) 3.158 2.301 ( -2.701 3.919 -1.921) 5.133 2.554 ( 4.400 -4.876 -2.631) 7.075 2.576 ( 3.375 -5.755 -2.031) 6.974 2.661 ( -2.098 -3.695 -2.650) 5.008 2.739 ( 3.460 -3.077 -6.989) 8.383 2.760 ( 3.439 -1.512 -0.164) 3.760 2.913 ( -3.751 -6.406 0.228) 7.426 2.935 ( 0.850 -5.453 0.429) 5.536 3.060 ( -1.474 -3.614 -4.550) 5.995 3.216 ( 1.743 2.279 -1.263) 3.135 3.224 ( -1.162 0.709 1.883) 2.324 3.252 ( -0.856 0.951 -0.156) 1.289 3.294 ( -1.196 -0.738 3.015) 3.326 3.490 ( 2.684 -5.160 -2.864) 6.483 3.559 ( -0.640 -3.513 -4.262) 5.561 3.637 ( 2.174 0.717 0.787) 2.420 3.691 ( 0.096 2.868 0.088) 2.871 3.831 ( 5.803 -1.830 3.948) 7.253 3.933 ( 2.543 1.027 -1.064) 2.942 4.121 ( -3.093 0.016 6.035) 6.782 4.242 ( -5.243 0.567 1.221) 5.413 ======================= Grid point 87 (32/72) ======================= q-point: (-0.50 0.09 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( -4.115 -0.053 5.804) 7.115 0.616 ( 4.115 -0.053 5.804) 7.115 0.825 ( -1.591 1.564 0.769) 2.360 0.825 ( 1.591 1.564 0.769) 2.360 0.910 ( -2.183 1.336 2.131) 3.330 0.910 ( 2.183 1.336 2.131) 3.330 1.133 ( -6.625 4.186 1.891) 8.061 1.133 ( 6.625 4.186 1.891) 8.061 1.466 ( -10.293 3.920 -3.147) 11.455 1.466 ( 10.293 3.920 -3.147) 11.455 1.637 ( -8.205 4.400 2.773) 9.715 1.637 ( 8.205 4.400 2.773) 9.715 1.990 ( -3.625 -5.401 0.014) 6.504 1.990 ( 3.625 -5.401 0.014) 6.504 2.222 ( -3.752 5.377 0.522) 6.577 2.222 ( 3.752 5.377 0.522) 6.577 2.592 ( -2.049 -6.526 -4.227) 8.041 2.592 ( 2.049 -6.526 -4.227) 8.041 2.720 ( -4.787 -5.851 -2.389) 7.928 2.720 ( 4.787 -5.851 -2.389) 7.928 2.833 ( -3.461 -5.005 -0.011) 6.085 2.833 ( 3.461 -5.005 -0.011) 6.085 3.002 ( -4.083 -4.269 -3.264) 6.749 3.002 ( 4.083 -4.269 -3.264) 6.749 3.221 ( -1.386 2.998 0.252) 3.312 3.221 ( 1.386 2.998 0.252) 3.312 3.263 ( -1.994 1.096 1.318) 2.629 3.263 ( 1.994 1.096 1.318) 2.629 3.536 ( -1.598 -3.893 -3.849) 5.703 3.536 ( 1.598 -3.893 -3.849) 5.703 3.676 ( -1.386 1.438 0.422) 2.041 3.676 ( 1.386 1.438 0.422) 2.041 3.930 ( -3.027 -2.273 2.854) 4.741 3.930 ( 3.027 -2.273 2.854) 4.741 4.134 ( -4.116 1.679 2.513) 5.106 4.134 ( 4.116 1.679 2.513) 5.106 ======================= Grid point 91 (33/72) ======================= q-point: ( 0.00 0.18 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 0.000 12.130 0.002) 12.130 0.598 ( 0.000 11.400 -1.206) 11.464 0.703 ( 0.000 8.011 -1.245) 8.107 0.843 ( 0.000 5.451 -2.004) 5.807 0.947 ( 0.000 10.930 7.399) 13.199 1.141 ( 0.000 4.583 -0.054) 4.583 1.219 ( 0.000 8.922 0.170) 8.924 1.453 ( 0.000 12.220 -3.257) 12.647 1.476 ( 0.000 12.224 6.889) 14.032 1.591 ( 0.000 -7.522 1.424) 7.656 1.674 ( 0.000 -2.020 1.293) 2.398 1.871 ( 0.000 3.763 1.680) 4.121 1.986 ( 0.000 -3.394 -5.380) 6.361 2.066 ( 0.000 -2.211 -2.658) 3.457 2.209 ( 0.000 -7.511 -2.210) 7.830 2.247 ( 0.000 -1.847 -8.214) 8.419 2.377 ( 0.000 1.762 -1.339) 2.213 2.475 ( 0.000 -6.238 0.581) 6.265 2.549 ( 0.000 3.221 -2.176) 3.887 2.739 ( 0.000 0.318 -5.412) 5.422 2.814 ( 0.000 -1.073 -0.571) 1.216 2.909 ( 0.000 -2.170 2.268) 3.139 2.946 ( 0.000 -4.134 -0.761) 4.203 2.964 ( 0.000 -10.455 -3.100) 10.905 3.032 ( 0.000 -2.798 1.228) 3.055 3.058 ( 0.000 -7.545 1.294) 7.656 3.214 ( 0.000 -0.278 0.382) 0.472 3.262 ( 0.000 -4.793 3.951) 6.212 3.427 ( 0.000 -3.213 1.079) 3.389 3.484 ( 0.000 -3.002 -2.610) 3.978 3.610 ( 0.000 -0.223 -1.577) 1.592 3.633 ( 0.000 2.120 2.878) 3.575 3.668 ( 0.000 -0.069 1.826) 1.827 3.949 ( 0.000 2.830 -5.729) 6.390 4.256 ( 0.000 -2.335 5.089) 5.599 4.288 ( 0.000 -3.830 1.533) 4.125 ======================= Grid point 92 (34/72) ======================= q-point: ( 0.17 0.18 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 0.142 10.730 -0.557) 10.745 0.603 ( 0.582 7.940 0.270) 7.966 0.716 ( 2.145 6.034 0.889) 6.466 0.907 ( 3.773 5.245 -1.251) 6.581 0.963 ( -0.023 6.196 5.046) 7.991 1.099 ( -2.412 4.817 -0.139) 5.389 1.237 ( -0.471 9.129 -0.695) 9.167 1.355 ( -6.000 8.552 -1.795) 10.600 1.427 ( -2.051 7.794 7.307) 10.878 1.584 ( -0.592 0.726 2.282) 2.467 1.686 ( 0.356 2.017 -0.241) 2.062 1.915 ( 2.124 -0.878 -1.416) 2.699 1.959 ( -2.591 -2.195 -3.169) 4.645 2.016 ( -3.913 -1.200 -1.729) 4.443 2.187 ( 0.553 -4.076 -0.394) 4.132 2.292 ( 2.505 -2.258 -4.360) 5.512 2.426 ( 1.293 -2.880 0.769) 3.249 2.467 ( 0.768 -2.464 -2.823) 3.825 2.579 ( 2.493 0.220 -3.606) 4.390 2.677 ( -4.871 -3.226 -5.296) 7.885 2.772 ( -2.932 -0.622 0.153) 3.002 2.856 ( -2.621 -4.220 1.031) 5.074 2.882 ( -3.734 -3.257 1.056) 5.066 2.995 ( 0.074 -7.041 -3.934) 8.066 3.073 ( 5.336 -7.863 1.465) 9.615 3.171 ( 4.887 -3.701 -0.369) 6.141 3.216 ( 1.420 -0.655 0.816) 1.764 3.263 ( -0.543 -2.983 3.033) 4.289 3.391 ( -0.941 -2.042 -0.287) 2.266 3.490 ( -0.265 -4.519 -2.947) 5.402 3.627 ( 1.195 0.889 2.056) 2.539 3.674 ( 2.349 -3.640 3.535) 5.592 3.715 ( 4.344 3.701 0.300) 5.715 3.940 ( -0.726 1.195 -5.201) 5.386 4.191 ( -3.882 -1.226 5.008) 6.454 4.296 ( -0.895 -2.460 0.778) 2.731 ======================= Grid point 93 (35/72) ======================= q-point: ( 0.33 0.18 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 5.981 4.004 0.395) 7.208 0.638 ( 2.407 4.379 1.637) 5.258 0.788 ( 4.046 2.820 1.402) 5.127 0.888 ( -2.998 4.133 4.600) 6.872 0.968 ( -1.811 1.784 1.163) 2.796 1.054 ( -2.638 4.351 -0.022) 5.088 1.175 ( -3.179 5.377 1.355) 6.392 1.227 ( -4.772 -0.920 0.363) 4.873 1.494 ( 5.199 10.825 1.233) 12.072 1.604 ( 3.572 3.668 1.020) 5.220 1.661 ( -2.614 3.767 -0.073) 4.585 1.865 ( -5.255 2.036 -0.218) 5.639 1.922 ( -0.693 -1.053 -2.163) 2.504 1.971 ( -0.954 0.962 -1.453) 1.987 2.225 ( 2.702 0.327 1.705) 3.212 2.351 ( 2.603 -1.296 -2.880) 4.093 2.400 ( -2.176 -9.274 -2.035) 9.741 2.483 ( -0.797 -2.262 0.041) 2.399 2.557 ( -3.349 -6.202 -3.276) 7.772 2.618 ( -2.631 -6.117 -2.967) 7.290 2.744 ( 1.317 -1.536 -1.275) 2.392 2.807 ( -1.633 -4.048 -0.720) 4.424 2.856 ( 1.432 -2.720 1.242) 3.315 2.979 ( -1.771 -4.508 -3.508) 5.980 3.165 ( 3.148 -7.087 0.036) 7.755 3.228 ( 1.174 -4.629 -0.035) 4.776 3.247 ( 0.493 0.416 0.137) 0.660 3.268 ( 1.148 0.394 0.748) 1.426 3.413 ( 2.451 -3.128 -0.814) 4.057 3.480 ( -0.482 -4.414 -2.869) 5.286 3.655 ( 1.400 0.077 4.173) 4.402 3.701 ( 0.145 -3.132 4.665) 5.620 3.813 ( 4.179 1.571 0.103) 4.466 3.922 ( -1.030 -1.573 -2.198) 2.893 4.132 ( -0.994 0.852 2.739) 3.036 4.245 ( -3.616 -0.487 -0.084) 3.650 ======================= Grid point 94 (36/72) ======================= q-point: (-0.50 0.18 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( -3.549 3.074 2.086) 5.137 0.643 ( 3.549 3.074 2.086) 5.137 0.851 ( -3.516 1.145 0.977) 3.824 0.851 ( 3.516 1.145 0.977) 3.824 0.955 ( -5.109 2.791 3.182) 6.634 0.955 ( 5.109 2.791 3.182) 6.634 1.166 ( -1.653 -0.623 1.477) 2.302 1.166 ( 1.653 -0.623 1.477) 2.302 1.578 ( -3.663 5.880 -1.729) 7.140 1.578 ( 3.663 5.880 -1.729) 7.140 1.742 ( -6.782 6.003 0.383) 9.065 1.742 ( 6.782 6.003 0.383) 9.065 1.937 ( -1.929 0.877 -0.318) 2.143 1.937 ( 1.929 0.877 -0.318) 2.143 2.304 ( -4.485 0.774 -0.526) 4.581 2.304 ( 4.485 0.774 -0.526) 4.581 2.434 ( -3.127 -7.361 -2.170) 8.287 2.434 ( 3.127 -7.361 -2.170) 8.287 2.549 ( -2.652 -8.674 -0.832) 9.109 2.549 ( 2.652 -8.674 -0.832) 9.109 2.778 ( -1.425 -1.963 -1.766) 3.001 2.778 ( 1.425 -1.963 -1.766) 3.001 2.920 ( -3.616 -4.115 -1.091) 5.586 2.920 ( 3.616 -4.115 -1.091) 5.586 3.216 ( -1.754 -4.497 -0.220) 4.832 3.216 ( 1.754 -4.497 -0.220) 4.832 3.269 ( -0.832 0.240 -0.865) 1.224 3.269 ( 0.832 0.240 -0.865) 1.224 3.462 ( -1.658 -3.573 -1.283) 4.143 3.462 ( 1.658 -3.573 -1.283) 4.143 3.685 ( -1.359 -1.486 4.468) 4.901 3.685 ( 1.359 -1.486 4.468) 4.901 3.884 ( -2.684 -1.415 0.549) 3.083 3.884 ( 2.684 -1.415 0.549) 3.083 4.164 ( -3.492 1.007 0.124) 3.637 4.164 ( 3.492 1.007 0.124) 3.637 ======================= Grid point 98 (37/72) ======================= q-point: ( 0.00 0.27 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 0.000 11.086 -1.033) 11.134 0.782 ( 0.000 7.645 -1.249) 7.746 0.828 ( 0.000 4.901 -0.154) 4.904 0.944 ( 0.000 4.113 -1.583) 4.407 1.078 ( 0.000 3.681 5.140) 6.322 1.207 ( 0.000 2.743 1.647) 3.199 1.436 ( 0.000 10.594 0.865) 10.629 1.458 ( 0.000 -5.304 3.156) 6.172 1.616 ( 0.000 -2.404 -0.170) 2.410 1.678 ( 0.000 9.449 -4.137) 10.315 1.707 ( 0.000 10.008 3.869) 10.730 1.883 ( 0.000 -6.793 -3.340) 7.570 1.967 ( 0.000 -8.335 0.257) 8.338 1.978 ( 0.000 7.036 0.760) 7.077 2.141 ( 0.000 1.680 -4.020) 4.357 2.177 ( 0.000 -5.134 -8.598) 10.014 2.369 ( 0.000 -2.669 1.017) 2.856 2.372 ( 0.000 -3.965 2.269) 4.568 2.620 ( 0.000 3.734 -2.052) 4.261 2.709 ( 0.000 -2.811 -4.869) 5.622 2.727 ( 0.000 -5.840 0.230) 5.845 2.752 ( 0.000 -7.272 0.128) 7.273 2.905 ( 0.000 -3.681 -0.430) 3.706 2.905 ( 0.000 -0.937 -0.708) 1.174 2.944 ( 0.000 -3.368 1.753) 3.797 3.004 ( 0.000 1.036 2.084) 2.327 3.182 ( 0.000 -3.338 4.893) 5.923 3.193 ( 0.000 -1.816 -0.873) 2.015 3.348 ( 0.000 -4.494 2.392) 5.091 3.406 ( 0.000 -4.877 -2.438) 5.452 3.595 ( 0.000 -3.106 5.552) 6.362 3.595 ( 0.000 -1.018 -2.736) 2.919 3.744 ( 0.000 4.832 -2.102) 5.269 3.952 ( 0.000 -1.987 -6.356) 6.660 4.202 ( 0.000 -4.864 2.433) 5.439 4.224 ( 0.000 -1.410 4.043) 4.282 ======================= Grid point 99 (38/72) ======================= q-point: ( 0.17 0.27 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -2.274 10.660 -1.742) 11.038 0.761 ( -1.857 7.990 -1.259) 8.299 0.824 ( 0.963 4.631 0.868) 4.809 0.985 ( 2.318 2.504 -1.172) 3.608 1.056 ( -2.572 3.708 4.435) 6.327 1.175 ( -2.372 2.972 1.055) 3.947 1.373 ( -5.543 2.733 0.850) 6.238 1.413 ( -10.142 -1.082 0.935) 10.242 1.556 ( 4.750 3.865 0.728) 6.167 1.615 ( -4.747 3.423 2.507) 6.367 1.786 ( 3.346 6.847 -2.984) 8.184 1.902 ( 1.194 -2.171 -4.434) 5.079 1.924 ( -0.896 0.743 1.028) 1.553 2.038 ( 0.575 2.829 -0.898) 3.023 2.101 ( 1.312 -3.098 -1.436) 3.658 2.238 ( 1.772 -2.923 -2.543) 4.260 2.337 ( -3.293 -4.560 1.936) 5.948 2.416 ( 3.218 -4.458 -2.627) 6.093 2.588 ( -4.930 0.041 -3.135) 5.842 2.641 ( -2.095 0.286 -2.644) 3.386 2.692 ( -0.696 -4.767 -0.332) 4.829 2.805 ( -5.135 -3.528 1.297) 6.364 2.834 ( 3.778 -6.965 -0.861) 7.970 2.858 ( -2.391 -0.038 0.598) 2.465 2.982 ( 0.907 -1.333 2.168) 2.702 3.084 ( 4.146 -4.904 -0.770) 6.468 3.185 ( 2.310 -2.057 1.194) 3.315 3.230 ( 1.229 -1.348 0.402) 1.868 3.332 ( -0.954 -3.821 0.724) 4.004 3.393 ( -0.421 -5.162 -1.323) 5.346 3.584 ( 0.051 -5.258 5.330) 7.487 3.621 ( 0.813 -1.319 1.382) 2.076 3.798 ( 4.136 4.338 -1.630) 6.211 3.928 ( -1.750 -1.747 -5.141) 5.704 4.170 ( -1.931 -1.500 2.763) 3.689 4.239 ( 0.208 -3.198 1.258) 3.443 ======================= Grid point 100 (39/72) ======================= q-point: ( 0.33 0.27 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 1.487 8.235 -1.527) 8.506 0.747 ( 0.967 6.929 -0.578) 7.020 0.855 ( 1.213 3.844 0.305) 4.042 0.975 ( -3.563 3.929 4.322) 6.842 0.999 ( -2.306 1.895 0.109) 2.987 1.119 ( -3.477 2.391 -0.296) 4.231 1.189 ( -8.260 -2.882 1.539) 8.883 1.223 ( -7.213 -0.165 1.570) 7.384 1.581 ( 1.427 0.416 0.015) 1.486 1.659 ( 2.254 3.123 -0.741) 3.922 1.809 ( 1.187 8.259 -2.185) 8.625 1.922 ( -0.119 2.948 0.306) 2.966 1.942 ( 1.870 2.418 -3.919) 4.971 2.028 ( 0.516 2.462 -2.314) 3.418 2.183 ( 3.983 -3.516 3.789) 6.525 2.221 ( -4.744 -7.677 0.790) 9.059 2.242 ( -1.574 -6.109 0.089) 6.309 2.437 ( -1.746 -5.607 -3.838) 7.016 2.527 ( -2.048 3.402 -1.413) 4.214 2.562 ( -4.573 0.248 -0.429) 4.600 2.687 ( 0.339 -4.039 -2.205) 4.614 2.746 ( 0.409 -2.255 -2.152) 3.144 2.830 ( 0.438 -1.127 0.910) 1.513 2.901 ( -0.658 -2.927 -1.650) 3.424 3.008 ( 3.466 -6.947 2.285) 8.093 3.128 ( 0.183 -5.469 -2.133) 5.873 3.240 ( 1.091 -1.496 0.406) 1.896 3.242 ( 0.516 -2.948 0.069) 2.994 3.339 ( 2.119 -4.415 -0.459) 4.919 3.400 ( 0.584 -3.695 -0.143) 3.743 3.588 ( 0.337 -6.349 7.076) 9.513 3.622 ( -0.612 -4.495 5.733) 7.310 3.872 ( 2.062 3.638 -1.053) 4.312 3.904 ( -0.165 0.101 -3.083) 3.089 4.140 ( -0.358 -0.213 0.507) 0.656 4.220 ( -2.006 -2.139 -0.901) 3.068 ======================= Grid point 101 (40/72) ======================= q-point: (-0.50 0.27 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -4.598 6.068 -0.362) 7.622 0.734 ( 4.598 6.068 -0.362) 7.622 0.884 ( -5.005 2.597 0.528) 5.663 0.884 ( 5.005 2.597 0.528) 5.663 1.000 ( -5.269 1.523 2.365) 5.972 1.000 ( 5.269 1.523 2.365) 5.972 1.141 ( -1.619 -1.203 1.220) 2.357 1.141 ( 1.619 -1.203 1.220) 2.357 1.633 ( -2.996 0.859 -2.001) 3.704 1.633 ( 2.996 0.859 -2.001) 3.704 1.878 ( -3.803 6.299 -1.662) 7.544 1.878 ( 3.803 6.299 -1.662) 7.544 2.000 ( -3.525 3.748 -0.644) 5.185 2.000 ( 3.525 3.748 -0.644) 5.185 2.182 ( -2.152 -7.572 -0.303) 7.878 2.182 ( 2.152 -7.572 -0.303) 7.878 2.328 ( -7.128 -7.008 2.398) 10.279 2.328 ( 7.128 -7.008 2.398) 10.279 2.507 ( -1.383 3.811 -2.367) 4.694 2.507 ( 1.383 3.811 -2.367) 4.694 2.729 ( -2.273 -2.910 -3.597) 5.155 2.729 ( 2.273 -2.910 -3.597) 5.155 2.859 ( -1.961 -2.278 0.904) 3.139 2.859 ( 1.961 -2.278 0.904) 3.139 3.092 ( -3.386 -7.044 -1.572) 7.972 3.092 ( 3.386 -7.044 -1.572) 7.972 3.247 ( -0.233 -2.353 0.325) 2.386 3.247 ( 0.233 -2.353 0.325) 2.386 3.390 ( -1.822 -4.034 0.019) 4.426 3.390 ( 1.822 -4.034 0.019) 4.426 3.602 ( -1.029 -6.245 7.497) 9.812 3.602 ( 1.029 -6.245 7.497) 9.812 3.897 ( -0.923 2.280 -1.138) 2.710 3.897 ( 0.923 2.280 -1.138) 2.710 4.167 ( -2.517 -0.712 -1.411) 2.972 4.167 ( 2.517 -0.712 -1.411) 2.972 ======================= Grid point 105 (41/72) ======================= q-point: ( 0.00 0.36 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 0.000 5.550 -0.310) 5.559 0.902 ( 0.000 4.862 -0.305) 4.871 0.921 ( 0.000 5.952 -1.234) 6.079 0.978 ( 0.000 -0.411 -1.888) 1.933 1.120 ( 0.000 0.862 5.029) 5.103 1.258 ( 0.000 2.461 2.969) 3.857 1.403 ( 0.000 -1.381 2.355) 2.731 1.466 ( 0.000 -3.817 2.583) 4.608 1.708 ( 0.000 7.792 -3.141) 8.402 1.730 ( 0.000 -5.925 -2.432) 6.405 1.787 ( 0.000 -1.848 -1.286) 2.252 1.810 ( 0.000 -0.193 -2.272) 2.281 1.864 ( 0.000 1.727 -1.836) 2.521 2.061 ( 0.000 -5.144 -6.418) 8.225 2.127 ( 0.000 6.472 -0.949) 6.541 2.175 ( 0.000 -0.682 -2.616) 2.703 2.319 ( 0.000 -0.502 4.608) 4.635 2.367 ( 0.000 4.694 1.457) 4.915 2.617 ( 0.000 -5.400 0.623) 5.436 2.649 ( 0.000 -3.107 -1.892) 3.638 2.674 ( 0.000 -2.052 -0.937) 2.256 2.683 ( 0.000 2.514 0.360) 2.540 2.838 ( 0.000 -2.287 -0.876) 2.449 2.853 ( 0.000 -3.783 -2.603) 4.592 2.912 ( 0.000 -0.240 4.037) 4.044 3.057 ( 0.000 3.060 2.814) 4.157 3.131 ( 0.000 -1.854 6.051) 6.328 3.146 ( 0.000 -2.941 -1.618) 3.357 3.269 ( 0.000 -3.310 1.472) 3.623 3.301 ( 0.000 -5.506 -0.050) 5.506 3.549 ( 0.000 -1.144 3.683) 3.856 3.581 ( 0.000 -0.286 -3.209) 3.222 3.824 ( 0.000 2.916 -5.157) 5.924 3.891 ( 0.000 -3.815 -6.068) 7.168 4.110 ( 0.000 -3.933 3.973) 5.591 4.188 ( 0.000 -2.422 3.069) 3.909 ======================= Grid point 106 (42/72) ======================= q-point: ( 0.17 0.36 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -2.395 7.790 -1.609) 8.307 0.895 ( -1.099 4.954 -0.202) 5.079 0.900 ( 0.163 4.115 0.220) 4.124 1.005 ( 1.874 -0.169 -1.815) 2.615 1.102 ( -1.681 0.673 3.995) 4.386 1.228 ( -3.159 2.853 2.282) 4.829 1.344 ( -8.213 -3.332 1.033) 8.923 1.364 ( -7.008 -3.948 0.829) 8.086 1.607 ( -2.749 3.417 0.917) 4.481 1.721 ( 1.814 5.763 -1.952) 6.349 1.826 ( 2.412 -4.989 -3.331) 6.465 1.883 ( 2.544 2.738 -3.305) 4.989 1.942 ( 1.912 -0.334 -1.433) 2.412 2.053 ( -1.139 -2.601 -5.040) 5.784 2.091 ( 0.487 1.152 0.426) 1.322 2.207 ( 1.197 -1.666 -1.712) 2.672 2.299 ( -5.518 2.664 3.240) 6.931 2.357 ( 2.382 0.679 1.098) 2.710 2.576 ( -3.442 -3.571 -1.195) 5.102 2.587 ( -1.488 -2.603 -0.797) 3.103 2.663 ( -1.484 -0.346 0.272) 1.547 2.705 ( -2.756 -4.940 1.929) 5.977 2.793 ( 1.427 1.043 -1.329) 2.211 2.847 ( -0.233 -0.454 -0.279) 0.582 2.994 ( 4.140 -1.649 -0.755) 4.520 3.013 ( -2.604 1.215 1.894) 3.441 3.134 ( 1.289 -3.514 0.141) 3.745 3.201 ( 1.122 -1.561 1.509) 2.443 3.260 ( -0.971 -2.984 0.898) 3.264 3.300 ( 1.098 -4.115 0.536) 4.292 3.486 ( -2.350 -4.121 5.733) 7.441 3.580 ( -2.516 -2.932 0.689) 3.924 3.862 ( 3.256 1.401 -4.789) 5.958 3.904 ( 1.287 0.479 -3.940) 4.172 4.124 ( 0.617 -2.941 1.674) 3.440 4.180 ( -0.596 -2.861 2.040) 3.564 ======================= Grid point 107 (43/72) ======================= q-point: ( 0.33 0.36 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -0.198 7.988 -0.953) 8.047 0.880 ( 0.188 5.796 -0.377) 5.811 0.920 ( 1.365 2.692 0.197) 3.025 1.030 ( -1.596 1.627 0.183) 2.287 1.049 ( -2.922 2.826 1.097) 4.210 1.114 ( -6.713 -2.559 1.102) 7.269 1.157 ( -7.131 -0.368 0.015) 7.141 1.213 ( -5.061 0.233 0.971) 5.158 1.617 ( 1.839 4.380 0.073) 4.751 1.742 ( -1.430 5.029 -2.042) 5.613 1.866 ( 0.768 -2.968 -4.677) 5.593 1.903 ( 0.221 -2.484 -3.887) 4.618 1.965 ( 3.130 -1.726 -0.385) 3.595 2.026 ( 0.001 -1.409 -2.083) 2.515 2.104 ( -3.854 -3.255 0.611) 5.082 2.173 ( -0.808 0.091 2.851) 2.965 2.237 ( -0.173 4.182 3.250) 5.299 2.343 ( -4.811 -2.328 -1.479) 5.546 2.562 ( 0.406 -1.760 -0.476) 1.868 2.583 ( 0.569 0.857 -0.744) 1.270 2.622 ( 1.284 -1.421 -0.497) 1.978 2.675 ( 1.168 -5.340 -0.914) 5.543 2.801 ( -2.066 0.265 -2.909) 3.578 2.884 ( 0.822 0.366 -2.281) 2.452 2.944 ( -1.617 -0.185 1.436) 2.171 3.031 ( -1.029 -3.871 -3.277) 5.175 3.164 ( 1.983 -3.715 2.773) 5.042 3.222 ( 0.924 -0.613 2.180) 2.446 3.246 ( 0.500 -4.690 0.018) 4.717 3.329 ( 0.298 -3.731 0.453) 3.771 3.466 ( -0.200 -5.790 7.887) 9.786 3.510 ( -2.810 -6.492 6.373) 9.521 3.924 ( 1.953 1.871 -3.228) 4.211 3.941 ( 1.862 3.173 -1.875) 4.129 4.123 ( -0.170 -1.428 -0.388) 1.489 4.166 ( -0.977 -3.271 -0.913) 3.533 ======================= Grid point 108 (44/72) ======================= q-point: (-0.50 0.36 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( -4.124 6.692 -0.557) 7.880 0.865 ( 4.124 6.692 -0.557) 7.880 0.945 ( -3.497 3.101 0.110) 4.676 0.945 ( 3.497 3.101 0.110) 4.676 1.013 ( -2.554 0.100 2.100) 3.308 1.013 ( 2.554 0.100 2.100) 3.308 1.139 ( -2.450 0.856 -0.559) 2.654 1.139 ( 2.450 0.856 -0.559) 2.654 1.672 ( -3.613 3.809 -1.874) 5.574 1.672 ( 3.613 3.809 -1.874) 5.574 1.891 ( -1.370 -3.424 -3.812) 5.303 1.891 ( 1.370 -3.424 -3.812) 5.303 2.022 ( -2.548 -1.969 0.193) 3.226 2.022 ( 2.548 -1.969 0.193) 3.226 2.113 ( -6.115 -3.232 -1.043) 6.995 2.113 ( 6.115 -3.232 -1.043) 6.995 2.251 ( -2.166 2.192 4.083) 5.115 2.251 ( 2.166 2.192 4.083) 5.115 2.576 ( -1.017 1.396 -0.753) 1.884 2.576 ( 1.017 1.396 -0.753) 1.884 2.687 ( -2.281 -1.079 -3.754) 4.523 2.687 ( 2.281 -1.079 -3.754) 4.523 2.801 ( -3.975 -3.463 -2.273) 5.741 2.801 ( 3.975 -3.463 -2.273) 5.741 2.990 ( -2.621 -2.552 -0.622) 3.710 2.990 ( 2.621 -2.552 -0.622) 3.710 3.206 ( -1.665 -1.316 2.870) 3.569 3.206 ( 1.665 -1.316 2.870) 3.569 3.294 ( -2.858 -5.646 0.345) 6.338 3.294 ( 2.858 -5.646 0.345) 6.338 3.475 ( -1.073 -6.303 8.221) 10.414 3.475 ( 1.073 -6.303 8.221) 10.414 3.953 ( -0.733 3.172 -1.376) 3.535 3.953 ( 0.733 3.172 -1.376) 3.535 4.137 ( -1.417 -2.250 -2.053) 3.359 4.137 ( 1.417 -2.250 -2.053) 3.359 ======================= Grid point 112 (45/72) ======================= q-point: ( 0.00 0.45 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 0.000 2.067 -0.745) 2.197 0.960 ( 0.000 0.012 -1.327) 1.327 0.982 ( 0.000 2.541 -0.029) 2.541 1.013 ( 0.000 1.096 -0.880) 1.406 1.140 ( 0.000 3.513 2.636) 4.392 1.256 ( 0.000 -5.311 -0.322) 5.321 1.372 ( 0.000 1.073 2.961) 3.150 1.410 ( 0.000 -1.902 1.593) 2.481 1.676 ( 0.000 -0.385 -2.939) 2.964 1.715 ( 0.000 -4.196 -3.571) 5.510 1.772 ( 0.000 2.465 2.150) 3.271 1.821 ( 0.000 -0.162 -0.180) 0.242 1.931 ( 0.000 2.768 -4.888) 5.617 1.972 ( 0.000 -2.840 -6.362) 6.967 2.161 ( 0.000 0.971 1.358) 1.669 2.197 ( 0.000 -0.612 1.454) 1.578 2.377 ( 0.000 6.035 3.574) 7.014 2.486 ( 0.000 4.718 -1.878) 5.078 2.508 ( 0.000 -4.935 1.283) 5.099 2.584 ( 0.000 -3.883 -2.052) 4.391 2.670 ( 0.000 2.185 -1.806) 2.835 2.714 ( 0.000 0.066 2.624) 2.625 2.779 ( 0.000 -2.549 -3.660) 4.460 2.795 ( 0.000 -2.406 0.498) 2.457 2.953 ( 0.000 4.330 4.138) 5.989 3.050 ( 0.000 -4.553 1.896) 4.932 3.115 ( 0.000 0.117 5.778) 5.779 3.118 ( 0.000 0.394 3.734) 3.754 3.220 ( 0.000 -2.100 -0.182) 2.108 3.221 ( 0.000 -1.607 -0.211) 1.621 3.556 ( 0.000 1.577 0.667) 1.712 3.580 ( 0.000 -0.320 -1.805) 1.833 3.830 ( 0.000 -1.585 -5.980) 6.187 3.838 ( 0.000 -1.248 -6.540) 6.658 4.081 ( 0.000 1.237 4.038) 4.223 4.132 ( 0.000 -3.176 2.792) 4.229 ======================= Grid point 113 (46/72) ======================= q-point: ( 0.17 0.45 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 0.636 2.583 -1.039) 2.856 0.967 ( -0.661 3.016 0.433) 3.118 0.978 ( -0.231 0.863 -1.421) 1.679 1.003 ( 0.047 0.538 -1.238) 1.350 1.098 ( -2.920 1.715 2.534) 4.230 1.212 ( -4.619 -7.467 -0.118) 8.781 1.300 ( -5.629 2.913 1.620) 6.542 1.335 ( -5.790 -0.424 1.084) 5.906 1.691 ( 1.890 2.566 -2.520) 4.063 1.738 ( 2.022 -2.895 -2.858) 4.543 1.789 ( 1.732 3.161 0.975) 3.734 1.887 ( 2.360 -4.054 -1.247) 4.854 1.944 ( 1.603 2.773 -2.856) 4.291 1.998 ( 1.486 -2.508 -4.902) 5.703 2.115 ( -3.595 2.314 0.743) 4.339 2.171 ( -2.805 -2.217 0.960) 3.702 2.369 ( -2.673 3.828 0.605) 4.708 2.444 ( -0.806 5.762 1.221) 5.944 2.467 ( -3.583 -5.811 -0.285) 6.833 2.538 ( -0.774 -3.543 -0.352) 3.643 2.650 ( -3.848 -0.588 2.464) 4.607 2.658 ( -3.404 -0.541 2.626) 4.333 2.816 ( 3.770 1.306 -3.411) 5.249 2.843 ( 2.954 -0.799 -4.167) 5.170 2.981 ( 1.683 1.793 0.521) 2.514 3.051 ( -0.207 -4.547 -0.129) 4.553 3.069 ( -2.228 3.532 3.061) 5.178 3.147 ( -0.228 -4.063 4.224) 5.866 3.237 ( 1.483 0.197 0.949) 1.772 3.248 ( 2.342 -1.174 1.504) 3.021 3.450 ( -5.899 0.841 3.707) 7.018 3.508 ( -6.339 -4.174 1.414) 7.720 3.881 ( 4.529 1.672 -5.462) 7.290 3.916 ( 4.240 -0.882 -5.662) 7.129 4.089 ( 0.525 0.227 2.647) 2.708 4.125 ( -0.657 -2.739 2.109) 3.518 ======================= Grid point 114 (47/72) ======================= q-point: ( 0.33 0.45 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -0.786 4.794 -0.645) 4.900 0.955 ( -0.567 2.326 -0.121) 2.397 0.972 ( 0.838 2.172 -0.443) 2.369 1.012 ( -0.643 -2.309 0.229) 2.408 1.057 ( -1.524 -0.232 0.095) 1.544 1.105 ( -2.669 -4.014 0.270) 4.828 1.161 ( -6.670 4.724 0.664) 8.201 1.222 ( -4.848 -0.882 0.441) 4.947 1.742 ( 2.045 6.345 -1.707) 6.881 1.786 ( 2.074 -1.780 -2.919) 3.999 1.818 ( 1.015 2.107 -0.399) 2.373 1.898 ( -0.525 -0.930 -3.118) 3.296 1.952 ( -1.162 1.313 -0.665) 1.875 1.980 ( -2.397 -0.862 -1.778) 3.107 2.040 ( -3.822 -3.361 0.060) 5.090 2.095 ( -3.911 -6.293 -0.551) 7.429 2.330 ( 0.349 4.888 0.525) 4.929 2.387 ( -1.956 3.011 1.255) 3.804 2.473 ( 0.964 -3.835 1.426) 4.203 2.530 ( -0.716 -4.879 1.678) 5.208 2.628 ( 2.580 0.089 -0.978) 2.760 2.630 ( 1.933 0.421 -0.368) 2.012 2.828 ( -3.228 1.895 -5.716) 6.833 2.873 ( -2.595 -2.190 -7.428) 8.168 2.977 ( -0.244 3.787 -0.415) 3.817 3.022 ( -1.002 3.174 1.019) 3.481 3.084 ( 2.487 -4.907 1.647) 5.743 3.131 ( -0.630 -5.829 1.552) 6.065 3.260 ( 0.585 2.928 3.782) 4.819 3.284 ( 0.423 -0.089 4.019) 4.042 3.373 ( -1.746 -3.353 7.301) 8.222 3.391 ( -3.361 -5.115 6.450) 8.891 3.970 ( 3.518 2.493 -3.789) 5.740 3.989 ( 2.645 1.236 -3.469) 4.534 4.092 ( -0.406 -1.302 -0.027) 1.364 4.104 ( -1.227 -2.502 -0.003) 2.786 ======================= Grid point 115 (48/72) ======================= q-point: (-0.50 0.45 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -0.894 2.116 -0.128) 2.300 0.950 ( 0.894 2.116 -0.128) 2.300 0.977 ( -1.371 -0.526 -0.168) 1.478 0.977 ( 1.371 -0.526 -0.168) 1.478 1.055 ( -2.997 4.892 0.919) 5.810 1.055 ( 2.997 4.892 0.919) 5.810 1.135 ( -3.284 -2.277 -0.298) 4.007 1.135 ( 3.284 -2.277 -0.298) 4.007 1.776 ( -1.664 6.313 -1.018) 6.607 1.776 ( 1.664 6.313 -1.018) 6.607 1.866 ( -2.322 0.056 -3.845) 4.493 1.866 ( 2.322 0.056 -3.845) 4.493 1.949 ( -1.384 -3.051 0.613) 3.406 1.949 ( 1.384 -3.051 0.613) 3.406 2.011 ( -2.663 -5.862 -1.629) 6.641 2.011 ( 2.663 -5.862 -1.629) 6.641 2.358 ( -1.495 6.824 2.539) 7.432 2.358 ( 1.495 6.824 2.539) 7.432 2.501 ( -1.754 -7.421 0.903) 7.679 2.501 ( 1.754 -7.421 0.903) 7.679 2.708 ( -1.166 2.603 -4.767) 5.556 2.708 ( 1.166 2.603 -4.767) 5.556 2.756 ( -2.884 -1.988 -5.040) 6.138 2.756 ( 2.884 -1.988 -5.040) 6.138 3.002 ( -1.199 3.898 1.333) 4.290 3.002 ( 1.199 3.898 1.333) 4.290 3.122 ( -0.786 -7.261 0.467) 7.318 3.122 ( 0.786 -7.261 0.467) 7.318 3.270 ( -0.820 3.443 5.921) 6.898 3.270 ( 0.820 3.443 5.921) 6.898 3.362 ( -0.660 -5.400 7.056) 8.910 3.362 ( 0.660 -5.400 7.056) 8.910 4.017 ( -0.524 3.436 -1.735) 3.885 4.017 ( 0.524 3.436 -1.735) 3.885 4.083 ( -0.314 -3.213 -2.063) 3.831 4.083 ( 0.314 -3.213 -2.063) 3.831 ======================= 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.227 ( 0.000 0.000 6.481) 6.481 0.370 ( 0.000 0.000 -6.903) 6.903 0.488 ( 0.000 0.000 8.918) 8.918 0.638 ( 0.000 0.000 -5.442) 5.442 0.820 ( 0.000 0.000 14.792) 14.792 0.955 ( 0.000 0.000 1.442) 1.442 0.987 ( 0.000 0.000 -1.543) 1.543 1.066 ( 0.000 0.000 -9.105) 9.105 1.424 ( 0.000 0.000 10.576) 10.576 1.638 ( 0.000 0.000 -8.912) 8.912 1.808 ( 0.000 0.000 6.373) 6.373 1.884 ( 0.000 0.000 3.662) 3.662 1.923 ( 0.000 0.000 8.560) 8.560 1.937 ( 0.000 0.000 -5.358) 5.358 1.996 ( 0.000 0.000 -7.066) 7.066 2.121 ( 0.000 0.000 -9.837) 9.837 2.419 ( 0.000 0.000 4.456) 4.456 2.515 ( 0.000 0.000 -4.199) 4.199 2.703 ( 0.000 0.000 0.246) 0.246 2.712 ( 0.000 0.000 -0.449) 0.449 2.776 ( 0.000 0.000 6.323) 6.323 2.903 ( 0.000 0.000 -5.216) 5.216 3.059 ( 0.000 0.000 -0.074) 0.074 3.098 ( 0.000 0.000 -3.936) 3.936 3.185 ( 0.000 0.000 6.303) 6.303 3.262 ( 0.000 0.000 3.920) 3.920 3.300 ( 0.000 0.000 -4.561) 4.561 3.337 ( 0.000 0.000 -2.516) 2.516 3.559 ( 0.000 0.000 1.066) 1.066 3.565 ( 0.000 0.000 -0.142) 0.142 3.569 ( 0.000 0.000 0.222) 0.222 3.581 ( 0.000 0.000 -0.964) 0.964 3.687 ( 0.000 0.000 1.333) 1.333 3.696 ( 0.000 0.000 0.000) 0.000 4.394 ( 0.000 0.000 1.157) 1.157 4.413 ( 0.000 0.000 -0.602) 0.602 ======================= 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 14.628 0.000 3.655) 15.078 0.541 ( 12.973 0.000 -3.798) 13.517 0.570 ( 6.691 0.000 6.233) 9.145 0.680 ( 3.608 0.000 -4.150) 5.499 0.829 ( 1.229 0.000 12.720) 12.780 0.948 ( -0.711 0.000 1.277) 1.462 0.976 ( -1.064 0.000 -1.357) 1.725 1.056 ( -0.609 0.000 -8.715) 8.736 1.403 ( -1.629 0.000 8.787) 8.937 1.583 ( -3.033 0.000 -5.107) 5.940 1.747 ( -5.096 0.000 5.037) 7.165 1.868 ( -4.711 0.000 -5.709) 7.402 1.955 ( 2.982 0.000 8.008) 8.546 2.063 ( 9.441 0.000 -1.190) 9.516 2.117 ( 6.771 0.000 -4.436) 8.095 2.137 ( 1.385 0.000 -8.831) 8.939 2.412 ( 1.472 0.000 3.719) 4.000 2.497 ( 0.197 0.000 -4.289) 4.294 2.672 ( -2.528 0.000 0.695) 2.621 2.697 ( -1.687 0.000 -1.423) 2.207 2.766 ( 0.491 0.000 5.841) 5.862 2.891 ( -0.248 0.000 -5.672) 5.677 3.064 ( -0.648 0.000 -0.257) 0.697 3.101 ( -0.255 0.000 -3.602) 3.611 3.166 ( -1.378 0.000 5.644) 5.810 3.264 ( -2.907 0.000 -3.528) 4.572 3.287 ( 1.677 0.000 3.903) 4.249 3.359 ( 2.001 0.000 -1.434) 2.461 3.501 ( -3.766 0.000 0.246) 3.774 3.543 ( -2.270 0.000 -3.076) 3.823 3.585 ( 2.020 0.000 0.517) 2.085 3.599 ( 1.507 0.000 -0.768) 1.691 3.773 ( 6.734 0.000 2.209) 7.087 3.795 ( 6.970 0.000 0.132) 6.971 4.344 ( -4.657 0.000 1.986) 5.062 4.361 ( -3.895 0.000 0.227) 3.901 ======================= 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 6.382 0.000 7.048) 9.509 0.720 ( 6.601 0.000 2.581) 7.088 0.767 ( 4.018 0.000 -1.794) 4.400 0.773 ( 5.056 0.000 -1.023) 5.159 0.919 ( 9.385 0.000 6.729) 11.548 0.925 ( -1.451 0.000 0.776) 1.645 0.942 ( -2.146 0.000 -0.828) 2.300 1.093 ( 5.656 0.000 -7.967) 9.771 1.348 ( -4.159 0.000 9.438) 10.314 1.519 ( -4.031 0.000 -4.597) 6.114 1.638 ( -4.052 0.000 4.743) 6.238 1.747 ( -5.714 0.000 -4.823) 7.477 2.042 ( 4.942 0.000 5.940) 7.727 2.129 ( -1.361 0.000 0.370) 1.410 2.145 ( -2.132 0.000 -1.174) 2.434 2.165 ( 0.667 0.000 -5.147) 5.190 2.557 ( 9.391 0.000 -0.383) 9.398 2.602 ( 7.581 0.000 -5.324) 9.264 2.612 ( -2.586 0.000 0.061) 2.587 2.644 ( -3.023 0.000 -2.482) 3.912 2.800 ( 2.379 0.000 3.596) 4.312 2.902 ( 0.832 0.000 -5.484) 5.546 3.023 ( -2.594 0.000 0.420) 2.628 3.081 ( -1.847 0.000 -4.504) 4.868 3.144 ( -0.429 0.000 3.786) 3.810 3.200 ( -2.831 0.000 -1.454) 3.183 3.307 ( 0.389 0.000 5.401) 5.415 3.391 ( -1.196 0.000 4.675) 4.825 3.437 ( -0.437 0.000 -5.996) 6.012 3.499 ( -1.772 0.000 -5.282) 5.572 3.625 ( 1.539 0.000 -0.033) 1.539 3.631 ( 1.220 0.000 -0.505) 1.320 3.922 ( 6.627 0.000 2.371) 7.039 3.938 ( 6.014 0.000 0.660) 6.051 4.237 ( -4.714 0.000 3.325) 5.768 4.265 ( -4.954 0.000 0.431) 4.973 ======================= 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -2.383 0.000 4.873) 5.425 0.775 ( 2.383 0.000 4.873) 5.425 0.814 ( -1.100 0.000 0.305) 1.142 0.814 ( 1.100 0.000 0.305) 1.142 0.902 ( -0.456 0.000 -0.082) 0.464 0.902 ( 0.456 0.000 -0.082) 0.464 1.135 ( -7.764 0.000 2.572) 8.179 1.135 ( 7.764 0.000 2.572) 8.179 1.356 ( -9.098 0.000 -2.973) 9.571 1.356 ( 9.098 0.000 -2.973) 9.571 1.646 ( -3.738 0.000 1.410) 3.995 1.646 ( 3.738 0.000 1.410) 3.995 2.111 ( -0.401 0.000 0.099) 0.413 2.111 ( 0.401 0.000 0.099) 0.413 2.138 ( -3.395 0.000 1.272) 3.625 2.138 ( 3.395 0.000 1.272) 3.625 2.593 ( -1.109 0.000 -2.098) 2.373 2.593 ( 1.109 0.000 -2.098) 2.373 2.683 ( -1.304 0.000 -3.286) 3.535 2.683 ( 1.304 0.000 -3.286) 3.535 2.873 ( -4.109 0.000 0.475) 4.136 2.873 ( 4.109 0.000 0.475) 4.136 3.020 ( -3.051 0.000 -3.799) 4.872 3.020 ( 3.051 0.000 -3.799) 4.872 3.154 ( -1.374 0.000 1.166) 1.801 3.154 ( 1.374 0.000 1.166) 1.801 3.333 ( -2.421 0.000 4.667) 5.257 3.333 ( 2.421 0.000 4.667) 5.257 3.465 ( -1.620 0.000 -5.568) 5.799 3.465 ( 1.620 0.000 -5.568) 5.799 3.643 ( -0.116 0.000 -0.307) 0.329 3.643 ( 0.116 0.000 -0.307) 0.329 4.012 ( -0.496 0.000 1.742) 1.812 4.012 ( 0.496 0.000 1.742) 1.812 4.185 ( -1.118 0.000 1.970) 2.265 4.185 ( 1.118 0.000 1.970) 2.265 ======================= Grid point 161 (53/72) ======================= q-point: ( 0.00 0.09 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 0.000 10.637 1.789) 10.786 0.399 ( 0.000 3.538 0.152) 3.541 0.536 ( 0.000 6.531 5.713) 8.677 0.675 ( 0.000 3.778 -5.467) 6.646 0.931 ( 0.000 8.909 10.235) 13.569 1.022 ( 0.000 5.805 -0.072) 5.806 1.072 ( 0.000 7.398 -0.163) 7.400 1.154 ( 0.000 8.432 -6.478) 10.633 1.469 ( 0.000 4.605 8.715) 9.857 1.634 ( 0.000 -0.669 -6.495) 6.529 1.776 ( 0.000 -1.465 6.339) 6.506 1.875 ( 0.000 0.709 3.211) 3.288 1.902 ( 0.000 -2.179 -5.675) 6.079 1.987 ( 0.000 -0.242 -6.581) 6.585 2.058 ( 0.000 7.733 2.290) 8.065 2.169 ( 0.000 2.406 -7.281) 7.668 2.400 ( 0.000 -1.546 3.652) 3.966 2.481 ( 0.000 -2.880 -3.656) 4.654 2.634 ( 0.000 -4.838 2.524) 5.457 2.682 ( 0.000 -2.468 -1.998) 3.175 2.816 ( 0.000 2.135 3.568) 4.158 2.905 ( 0.000 0.106 -4.289) 4.290 3.018 ( 0.000 -4.019 0.707) 4.080 3.059 ( 0.000 -4.587 -3.625) 5.846 3.136 ( 0.000 -3.909 3.357) 5.153 3.195 ( 0.000 -6.772 -2.140) 7.102 3.273 ( 0.000 0.263 4.758) 4.766 3.379 ( 0.000 -0.301 -4.507) 4.517 3.465 ( 0.000 -5.053 2.455) 5.618 3.506 ( 0.000 -3.901 -1.356) 4.130 3.590 ( 0.000 1.242 0.169) 1.253 3.593 ( 0.000 2.148 0.262) 2.164 3.734 ( 0.000 2.290 2.533) 3.415 3.785 ( 0.000 5.332 -2.156) 5.751 4.372 ( 0.000 -2.149 0.964) 2.356 4.379 ( 0.000 -2.985 0.517) 3.029 ======================= Grid point 162 (54/72) ======================= q-point: ( 0.17 0.09 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 7.338 -1.062 3.908) 8.382 0.497 ( 7.201 0.804 -0.800) 7.290 0.650 ( 8.804 5.806 4.257) 11.373 0.744 ( 6.122 5.540 -3.769) 9.076 0.934 ( 0.319 7.900 7.608) 10.972 1.020 ( -0.591 4.920 -0.288) 4.964 1.058 ( -1.260 7.794 0.017) 7.896 1.118 ( -1.951 7.239 -4.850) 8.929 1.450 ( -1.510 4.618 7.572) 8.997 1.587 ( -2.418 0.876 -3.301) 4.185 1.727 ( -3.499 -1.435 4.673) 6.011 1.849 ( -3.408 -1.213 -5.493) 6.577 1.939 ( 1.076 -0.857 2.508) 2.860 2.029 ( 1.626 -3.766 -4.699) 6.238 2.146 ( 6.468 4.988 -0.100) 8.168 2.212 ( 3.340 2.322 -4.856) 6.335 2.414 ( 2.617 0.176 2.234) 3.445 2.481 ( 1.058 -1.361 -3.929) 4.290 2.607 ( -1.914 -5.140 1.948) 5.821 2.656 ( -2.345 -3.632 -2.585) 5.037 2.795 ( -0.900 1.615 4.049) 4.451 2.891 ( -0.660 -0.265 -4.429) 4.486 2.989 ( -2.462 -6.438 0.562) 6.915 3.025 ( -2.475 -6.038 -2.948) 7.160 3.183 ( 2.203 -0.596 2.326) 3.259 3.230 ( 1.736 -2.700 -1.662) 3.615 3.284 ( 1.290 -0.575 4.291) 4.517 3.376 ( 0.386 0.535 -2.898) 2.972 3.422 ( -2.443 -5.912 1.977) 6.695 3.484 ( -1.692 -3.903 -3.480) 5.496 3.623 ( 1.936 2.543 1.353) 3.470 3.644 ( 2.956 3.498 -0.630) 4.623 3.783 ( 4.540 -0.124 2.475) 5.173 3.825 ( 3.871 2.422 -1.638) 4.852 4.320 ( -4.243 -2.243 2.465) 5.395 4.344 ( -3.176 -1.621 -0.060) 3.567 ======================= Grid point 163 (55/72) ======================= q-point: ( 0.33 0.09 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 7.210 -5.231 2.885) 9.363 0.642 ( 5.987 -2.788 0.348) 6.613 0.815 ( 4.704 3.000 4.281) 7.032 0.861 ( 1.294 4.523 0.047) 4.705 0.950 ( 1.911 3.739 2.682) 4.982 0.991 ( -0.741 3.682 0.238) 3.763 1.054 ( 2.188 8.603 1.744) 9.046 1.133 ( 3.676 4.367 -5.252) 7.757 1.405 ( -2.943 5.837 7.609) 10.032 1.546 ( -2.517 2.734 -4.078) 5.517 1.646 ( -3.349 0.579 4.052) 5.288 1.749 ( -4.994 0.487 -5.126) 7.173 1.966 ( 1.773 -3.780 3.314) 5.331 2.031 ( -0.900 -6.072 -2.467) 6.615 2.209 ( 0.744 4.529 1.800) 4.930 2.252 ( 0.513 3.923 -2.352) 4.603 2.515 ( 0.781 -5.278 -0.614) 5.371 2.535 ( 2.991 -4.282 -1.992) 5.590 2.596 ( 0.744 -3.282 -2.329) 4.093 2.610 ( 2.445 -2.856 -3.067) 4.852 2.801 ( 1.380 -0.525 3.244) 3.564 2.891 ( 0.638 -2.094 -4.540) 5.040 2.923 ( -3.547 -6.537 1.355) 7.560 2.973 ( -2.379 -6.291 -3.280) 7.483 3.210 ( 0.902 2.499 1.111) 2.880 3.235 ( -0.507 1.417 -0.736) 1.675 3.304 ( -0.021 -0.515 4.402) 4.432 3.365 ( -2.574 -3.849 2.731) 5.376 3.419 ( 2.317 -0.612 -3.633) 4.352 3.459 ( -0.302 -2.897 -4.337) 5.224 3.656 ( 1.133 2.809 0.924) 3.166 3.677 ( 0.381 3.980 -1.076) 4.140 3.901 ( 5.761 -2.438 2.396) 6.698 3.927 ( 4.946 -1.139 -0.242) 5.081 4.223 ( -4.250 -1.291 3.363) 5.571 4.258 ( -4.591 -0.717 -0.129) 4.648 ======================= Grid point 164 (56/72) ======================= q-point: (-0.50 0.09 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -1.038 -3.277 2.533) 4.270 0.713 ( 1.038 -3.277 2.533) 4.270 0.834 ( -0.523 1.541 0.151) 1.634 0.834 ( 0.523 1.541 0.151) 1.634 0.982 ( -1.471 4.966 3.527) 6.266 0.982 ( 1.471 4.966 3.527) 6.266 1.159 ( -4.299 1.738 0.261) 4.644 1.159 ( 4.299 1.738 0.261) 4.644 1.420 ( -6.507 6.628 -1.139) 9.357 1.420 ( 6.507 6.628 -1.139) 9.357 1.660 ( -3.424 1.293 -0.146) 3.663 1.660 ( 3.424 1.293 -0.146) 3.663 2.003 ( -1.574 -5.259 0.896) 5.562 2.003 ( 1.574 -5.259 0.896) 5.562 2.238 ( -1.706 5.219 0.808) 5.550 2.238 ( 1.706 5.219 0.808) 5.550 2.510 ( -1.487 -7.365 -2.723) 7.992 2.510 ( 1.487 -7.365 -2.723) 7.992 2.659 ( -1.111 -3.509 -2.479) 4.438 2.659 ( 1.111 -3.509 -2.479) 4.438 2.849 ( -3.122 -4.238 2.300) 5.744 2.849 ( 3.122 -4.238 2.300) 5.744 2.923 ( -2.277 -3.886 -4.086) 6.081 2.923 ( 2.277 -3.886 -4.086) 6.081 3.226 ( -0.585 3.626 0.277) 3.683 3.226 ( 0.585 3.626 0.277) 3.683 3.313 ( -1.700 -2.647 2.523) 4.033 3.313 ( 1.700 -2.647 2.523) 4.033 3.455 ( -0.759 -0.594 -3.220) 3.361 3.455 ( 0.759 -0.594 -3.220) 3.361 3.673 ( -0.575 2.800 -0.304) 2.875 3.673 ( 0.575 2.800 -0.304) 2.875 3.984 ( -0.911 -2.790 1.643) 3.364 3.984 ( 0.911 -2.790 1.643) 3.364 4.181 ( -1.401 -0.402 1.432) 2.044 4.181 ( 1.401 -0.402 1.432) 2.044 ======================= Grid point 168 (57/72) ======================= q-point: ( 0.00 0.18 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 0.000 9.011 3.315) 9.602 0.569 ( 0.000 10.272 -1.397) 10.367 0.704 ( 0.000 8.847 2.271) 9.134 0.782 ( 0.000 6.691 -3.865) 7.728 1.089 ( 0.000 6.562 4.789) 8.124 1.136 ( 0.000 5.413 -0.626) 5.449 1.247 ( 0.000 10.477 3.262) 10.973 1.355 ( 0.000 10.941 -5.808) 12.387 1.583 ( 0.000 5.656 2.570) 6.212 1.608 ( 0.000 -1.856 -0.071) 1.857 1.760 ( 0.000 -0.296 6.487) 6.493 1.877 ( 0.000 -1.141 -4.748) 4.883 1.910 ( 0.000 3.098 2.096) 3.740 1.984 ( 0.000 0.139 -4.714) 4.716 2.118 ( 0.000 -2.181 -1.991) 2.953 2.146 ( 0.000 -5.087 -3.238) 6.030 2.392 ( 0.000 0.825 1.745) 1.930 2.440 ( 0.000 -1.436 -2.764) 3.114 2.558 ( 0.000 -1.650 2.472) 2.972 2.633 ( 0.000 -2.158 -4.564) 5.049 2.830 ( 0.000 -1.718 2.163) 2.762 2.894 ( 0.000 -3.213 -3.500) 4.751 2.928 ( 0.000 -3.835 0.078) 3.836 2.931 ( 0.000 -5.808 -0.435) 5.825 3.056 ( 0.000 -3.812 0.601) 3.859 3.063 ( 0.000 -6.251 -0.259) 6.257 3.262 ( 0.000 -1.409 4.072) 4.309 3.323 ( 0.000 -3.656 0.508) 3.691 3.412 ( 0.000 -2.095 -1.429) 2.536 3.432 ( 0.000 -3.668 -2.270) 4.314 3.607 ( 0.000 -0.028 1.481) 1.481 3.640 ( 0.000 2.423 -1.101) 2.661 3.752 ( 0.000 -0.617 4.726) 4.766 3.848 ( 0.000 1.010 -4.400) 4.515 4.319 ( 0.000 -3.133 1.078) 3.313 4.320 ( 0.000 -2.728 1.242) 2.997 ======================= Grid point 169 (58/72) ======================= q-point: ( 0.17 0.18 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 0.109 6.864 3.548) 7.727 0.568 ( 0.596 6.189 -2.768) 6.806 0.772 ( 5.066 5.888 4.222) 8.841 0.860 ( 5.472 5.609 -3.399) 8.541 1.069 ( -1.925 5.365 3.715) 6.804 1.101 ( -2.679 4.415 -0.037) 5.165 1.244 ( -1.114 9.909 1.502) 10.084 1.300 ( -4.161 9.334 -3.257) 10.726 1.553 ( -1.328 4.537 4.412) 6.466 1.616 ( -0.345 1.306 -1.127) 1.760 1.713 ( -2.389 0.732 4.293) 4.967 1.827 ( -2.079 -0.793 -5.571) 5.999 1.937 ( -0.329 0.651 0.659) 0.983 1.975 ( -1.610 -2.041 -2.184) 3.395 2.179 ( 5.329 -1.990 0.404) 5.702 2.215 ( 4.635 -1.511 -2.806) 5.625 2.420 ( 2.531 0.100 0.391) 2.563 2.444 ( -0.521 -3.367 -1.136) 3.591 2.530 ( -1.396 -1.079 0.003) 1.765 2.578 ( -4.314 -3.258 -3.962) 6.702 2.798 ( -2.557 -2.748 2.316) 4.410 2.853 ( -3.919 -4.739 -1.749) 6.393 2.886 ( -1.943 -1.921 -0.071) 2.733 2.907 ( -0.637 -4.593 -2.955) 5.498 3.117 ( 4.569 -5.483 2.223) 7.475 3.155 ( 4.632 -4.998 -1.256) 6.929 3.269 ( 1.203 -1.130 3.995) 4.322 3.320 ( -0.910 -3.581 1.430) 3.962 3.373 ( -1.428 -1.547 -1.117) 2.383 3.412 ( -1.195 -3.362 -3.961) 5.332 3.669 ( 4.067 1.318 2.094) 4.761 3.704 ( 4.743 2.471 -0.975) 5.436 3.764 ( 1.146 -1.746 4.114) 4.614 3.847 ( 0.269 -0.362 -3.944) 3.969 4.272 ( -3.424 -2.470 2.649) 4.985 4.303 ( -2.255 -2.521 -0.412) 3.407 ======================= Grid point 170 (59/72) ======================= q-point: ( 0.33 0.18 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 5.816 1.392 3.028) 6.703 0.626 ( 4.623 1.566 -2.217) 5.361 0.861 ( 1.951 1.700 4.732) 5.393 0.931 ( -1.070 2.682 -1.182) 3.120 1.023 ( -1.335 3.107 3.089) 4.580 1.055 ( -0.076 3.428 -0.181) 3.434 1.198 ( -2.912 4.791 0.883) 5.676 1.219 ( -2.794 3.129 -0.861) 4.282 1.550 ( 0.539 7.065 3.398) 7.858 1.614 ( 1.619 3.261 -1.804) 4.064 1.663 ( -3.306 2.409 2.592) 4.843 1.769 ( -3.633 1.512 -6.284) 7.415 1.934 ( 0.600 0.388 1.183) 1.382 1.952 ( 0.099 -1.079 -0.440) 1.170 2.265 ( 2.445 0.614 1.830) 3.115 2.303 ( 3.736 0.532 -1.835) 4.196 2.384 ( -4.059 -6.911 1.285) 8.117 2.445 ( -2.658 -4.776 -3.417) 6.446 2.511 ( 0.549 -3.931 -0.309) 3.981 2.543 ( 0.731 -3.080 -3.172) 4.481 2.746 ( -1.496 -4.714 1.229) 5.096 2.779 ( -2.657 -5.774 -1.626) 6.561 2.871 ( 0.528 -1.170 0.343) 1.329 2.900 ( -0.183 -2.111 -2.998) 3.671 3.184 ( 1.869 -5.336 1.771) 5.924 3.217 ( 1.455 -4.719 -1.073) 5.054 3.280 ( -1.390 -2.027 2.023) 3.184 3.293 ( -0.921 -0.755 0.972) 1.537 3.394 ( 2.919 -2.339 -0.554) 3.781 3.419 ( 1.838 -1.424 -2.674) 3.543 3.721 ( 0.868 3.209 2.241) 4.009 3.756 ( -0.455 3.412 -0.611) 3.496 3.832 ( 4.985 -4.089 2.747) 7.008 3.885 ( 3.086 -3.185 -1.811) 4.791 4.193 ( -3.455 -1.730 2.705) 4.717 4.234 ( -3.903 -1.781 -1.171) 4.447 ======================= Grid point 171 (60/72) ======================= q-point: (-0.50 0.18 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( -2.452 0.701 1.386) 2.902 0.686 ( 2.452 0.701 1.386) 2.902 0.857 ( -2.106 0.721 -0.063) 2.227 0.857 ( 2.106 0.721 -0.063) 2.227 1.050 ( -2.318 1.916 4.379) 5.312 1.050 ( 2.318 1.916 4.379) 5.312 1.174 ( -1.451 -0.319 -0.862) 1.718 1.174 ( 1.451 -0.319 -0.862) 1.718 1.584 ( -2.972 7.585 2.215) 8.442 1.584 ( 2.972 7.585 2.215) 8.442 1.685 ( -4.050 2.184 -4.420) 6.380 1.685 ( 4.050 2.184 -4.420) 6.380 1.954 ( -0.610 0.678 1.022) 1.370 1.954 ( 0.610 0.678 1.022) 1.370 2.312 ( -2.541 -2.243 1.709) 3.795 2.312 ( 2.541 -2.243 1.709) 3.795 2.372 ( -3.210 -1.160 -3.316) 4.759 2.372 ( 3.210 -1.160 -3.316) 4.759 2.535 ( -1.149 -8.478 -0.600) 8.576 2.535 ( 1.149 -8.478 -0.600) 8.576 2.745 ( -0.893 -4.776 -0.782) 4.921 2.745 ( 0.893 -4.776 -0.782) 4.921 2.891 ( -0.898 -1.226 -1.278) 1.986 2.891 ( 0.898 -1.226 -1.278) 1.986 3.218 ( -1.375 -6.563 0.388) 6.717 3.218 ( 1.375 -6.563 0.388) 6.717 3.268 ( -0.895 0.733 0.216) 1.177 3.268 ( 0.895 0.733 0.216) 1.177 3.441 ( -0.640 -1.288 -0.606) 1.560 3.441 ( 0.640 -1.288 -0.606) 1.560 3.735 ( -0.920 2.800 0.577) 3.003 3.735 ( 0.920 2.800 0.577) 3.003 3.913 ( -1.641 -4.017 1.497) 4.590 3.913 ( 1.641 -4.017 1.497) 4.590 4.166 ( -1.590 -1.266 0.027) 2.033 4.166 ( 1.590 -1.266 0.027) 2.033 ======================= Grid point 175 (61/72) ======================= q-point: ( 0.00 0.27 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 0.000 9.359 1.695) 9.511 0.750 ( 0.000 8.090 -1.671) 8.261 0.844 ( 0.000 5.420 2.038) 5.791 0.901 ( 0.000 4.752 -2.682) 5.457 1.189 ( 0.000 3.890 4.365) 5.847 1.232 ( 0.000 4.552 0.128) 4.553 1.462 ( 0.000 11.042 1.895) 11.204 1.507 ( 0.000 1.324 -0.525) 1.424 1.602 ( 0.000 4.097 -0.937) 4.203 1.613 ( 0.000 -3.063 -0.395) 3.088 1.775 ( 0.000 1.059 2.236) 2.474 1.817 ( 0.000 -5.155 -2.553) 5.753 1.963 ( 0.000 -5.517 -0.134) 5.518 1.991 ( 0.000 2.765 -1.375) 3.088 2.033 ( 0.000 -2.825 -2.044) 3.487 2.066 ( 0.000 1.358 -2.933) 3.233 2.386 ( 0.000 -1.576 0.643) 1.702 2.394 ( 0.000 -2.374 0.009) 2.374 2.601 ( 0.000 4.610 0.336) 4.623 2.629 ( 0.000 1.785 -2.482) 3.058 2.743 ( 0.000 -5.421 1.447) 5.611 2.763 ( 0.000 -6.184 0.314) 6.192 2.870 ( 0.000 -4.348 -1.805) 4.708 2.875 ( 0.000 -3.502 -1.720) 3.902 2.983 ( 0.000 -1.241 1.933) 2.297 3.019 ( 0.000 0.644 -1.057) 1.238 3.221 ( 0.000 -2.637 3.455) 4.346 3.260 ( 0.000 -2.772 1.556) 3.179 3.364 ( 0.000 -3.336 -1.558) 3.682 3.364 ( 0.000 -2.744 -1.495) 3.125 3.584 ( 0.000 -2.085 2.976) 3.634 3.672 ( 0.000 0.056 -3.783) 3.784 3.718 ( 0.000 -1.938 5.171) 5.522 3.831 ( 0.000 -2.313 -5.402) 5.876 4.254 ( 0.000 -3.484 2.063) 4.049 4.272 ( 0.000 -2.379 0.568) 2.445 ======================= Grid point 176 (62/72) ======================= q-point: ( 0.17 0.27 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( -2.433 9.608 1.680) 10.053 0.718 ( -2.087 8.463 -2.392) 9.038 0.867 ( 1.900 3.880 3.328) 5.454 0.942 ( 2.626 2.700 -3.105) 4.881 1.151 ( -3.391 3.470 3.718) 6.113 1.189 ( -3.395 4.201 -0.117) 5.402 1.397 ( -6.060 4.115 1.194) 7.422 1.417 ( -9.412 1.494 -0.514) 9.544 1.589 ( 3.477 1.219 2.184) 4.284 1.633 ( -1.709 0.637 -1.366) 2.279 1.755 ( 0.552 2.490 0.988) 2.735 1.813 ( -0.375 -1.485 -3.781) 4.079 1.937 ( -0.432 -0.565 0.307) 0.775 1.966 ( -1.187 0.542 -3.166) 3.424 2.125 ( 6.704 -1.864 2.169) 7.289 2.177 ( 6.209 -1.732 -2.759) 7.012 2.368 ( -3.119 -2.893 0.819) 4.333 2.380 ( -1.084 -3.104 -0.805) 3.385 2.553 ( -3.676 2.140 0.017) 4.253 2.582 ( -2.328 2.218 -2.426) 4.029 2.704 ( -1.968 -4.399 1.748) 5.126 2.765 ( -2.942 -3.462 -3.571) 5.778 2.850 ( 0.242 -3.421 1.194) 3.631 2.865 ( -1.498 -1.011 -0.157) 1.814 3.019 ( 2.045 -3.244 1.373) 4.073 3.049 ( 2.896 -5.210 -1.723) 6.205 3.238 ( 1.927 -2.162 3.840) 4.810 3.267 ( 0.052 -1.839 1.660) 2.478 3.325 ( -1.946 -3.101 -0.863) 3.761 3.354 ( -0.046 -2.610 -3.172) 4.108 3.646 ( 4.392 -3.252 3.794) 6.652 3.716 ( 1.663 -3.460 2.529) 4.597 3.746 ( 3.984 1.670 -1.166) 4.475 3.827 ( -0.367 -1.142 -4.485) 4.643 4.223 ( -2.661 -2.675 2.135) 4.335 4.251 ( -2.054 -2.737 -0.372) 3.442 ======================= Grid point 177 (63/72) ======================= q-point: ( 0.33 0.27 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 2.083 7.477 1.950) 8.003 0.710 ( 1.950 6.844 -2.439) 7.523 0.897 ( -0.032 2.256 3.479) 4.147 0.971 ( -1.304 1.600 -2.743) 3.433 1.068 ( -3.382 1.778 3.443) 5.143 1.111 ( -3.249 2.041 -0.831) 3.926 1.220 ( -7.890 -1.596 1.581) 8.204 1.243 ( -6.737 -0.795 -0.111) 6.785 1.610 ( -0.320 0.599 2.203) 2.305 1.641 ( 0.233 1.130 -0.775) 1.390 1.766 ( 0.945 4.755 -0.988) 4.947 1.812 ( -0.125 1.816 -5.097) 5.412 1.955 ( 2.069 1.270 0.550) 2.489 1.976 ( 2.098 1.635 -1.893) 3.265 2.246 ( -1.535 -1.820 1.566) 2.850 2.258 ( 2.249 -3.639 0.824) 4.357 2.265 ( -1.527 -3.750 3.603) 5.420 2.348 ( 0.485 -5.067 -4.215) 6.608 2.505 ( -2.258 2.723 -0.057) 3.538 2.532 ( -3.319 1.375 -2.102) 4.163 2.664 ( -1.239 -3.078 0.293) 3.330 2.696 ( -1.927 -2.597 -2.372) 4.010 2.839 ( 0.079 -3.130 0.343) 3.150 2.859 ( -0.224 -2.112 -1.700) 2.720 3.055 ( 1.251 -6.387 2.007) 6.811 3.089 ( 0.361 -6.880 -1.388) 7.028 3.264 ( 0.084 -0.912 1.341) 1.624 3.271 ( 0.249 -1.099 1.203) 1.649 3.337 ( 3.183 -3.648 0.878) 4.921 3.378 ( 1.734 -2.717 -2.041) 3.815 3.713 ( 1.311 -5.323 4.756) 7.258 3.739 ( 0.598 -3.415 3.651) 5.035 3.832 ( 1.779 1.420 -2.302) 3.237 3.844 ( 3.906 1.550 -2.203) 4.745 4.158 ( -3.007 -1.913 1.250) 3.777 4.191 ( -3.359 -2.596 -1.721) 4.581 ======================= Grid point 178 (64/72) ======================= q-point: (-0.50 0.27 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -3.043 5.257 0.871) 6.136 0.744 ( 3.043 5.257 0.871) 6.136 0.879 ( -3.348 2.042 -0.594) 3.966 0.879 ( 3.348 2.042 -0.594) 3.966 1.064 ( -2.351 -0.029 2.824) 3.674 1.064 ( 2.351 -0.029 2.824) 3.674 1.151 ( -1.803 -1.923 -0.414) 2.668 1.151 ( 1.803 -1.923 -0.414) 2.668 1.618 ( -1.242 -0.315 0.497) 1.375 1.618 ( 1.242 -0.315 0.497) 1.375 1.797 ( -1.372 4.730 -3.815) 6.230 1.797 ( 1.372 4.730 -3.815) 6.230 2.001 ( -1.111 2.833 -0.049) 3.043 2.001 ( 1.111 2.833 -0.049) 3.043 2.197 ( -1.352 -4.842 1.174) 5.162 2.197 ( 1.352 -4.842 1.174) 5.162 2.368 ( -2.991 -6.711 1.218) 7.448 2.368 ( 2.991 -6.711 1.218) 7.448 2.457 ( -1.342 5.052 -1.801) 5.529 2.457 ( 1.342 5.052 -1.801) 5.529 2.671 ( -1.026 -2.673 -1.577) 3.269 2.671 ( 1.026 -2.673 -1.577) 3.269 2.850 ( -0.599 -3.442 -0.860) 3.598 2.850 ( 0.599 -3.442 -0.860) 3.598 3.077 ( -0.971 -6.934 0.008) 7.002 3.077 ( 0.971 -6.934 0.008) 7.002 3.269 ( -0.238 -0.397 0.902) 1.014 3.269 ( 0.238 -0.397 0.902) 1.014 3.392 ( -1.096 -3.717 0.134) 3.877 3.392 ( 1.096 -3.717 0.134) 3.877 3.730 ( -0.831 -4.042 3.505) 5.414 3.730 ( 0.831 -4.042 3.505) 5.414 3.878 ( -1.152 1.313 -0.303) 1.773 3.878 ( 1.152 1.313 -0.303) 1.773 4.133 ( -1.278 -2.039 -1.348) 2.759 4.133 ( 1.278 -2.039 -1.348) 2.759 ======================= Grid point 182 (65/72) ======================= q-point: ( 0.00 0.36 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 0.000 5.670 -0.088) 5.671 0.880 ( 0.000 5.181 -1.343) 5.352 0.925 ( 0.000 3.584 1.199) 3.780 0.951 ( 0.000 0.747 -1.012) 1.258 1.237 ( 0.000 0.752 5.370) 5.423 1.302 ( 0.000 1.794 0.002) 1.794 1.468 ( 0.000 -3.384 3.485) 4.858 1.511 ( 0.000 -5.959 0.482) 5.979 1.651 ( 0.000 6.825 -1.518) 6.992 1.665 ( 0.000 -2.306 -2.650) 3.513 1.746 ( 0.000 1.859 -1.912) 2.667 1.749 ( 0.000 -2.293 -2.515) 3.404 1.862 ( 0.000 -2.644 1.764) 3.178 1.934 ( 0.000 -3.159 -5.024) 5.935 2.116 ( 0.000 5.502 -0.113) 5.503 2.129 ( 0.000 3.155 -1.462) 3.477 2.382 ( 0.000 1.875 1.188) 2.220 2.385 ( 0.000 1.920 0.416) 1.965 2.625 ( 0.000 -3.880 0.046) 3.880 2.626 ( 0.000 -2.850 -0.341) 2.870 2.690 ( 0.000 -3.320 2.666) 4.258 2.718 ( 0.000 3.931 2.461) 4.638 2.781 ( 0.000 -5.502 -3.548) 6.546 2.797 ( 0.000 -0.503 -2.812) 2.857 2.993 ( 0.000 1.639 3.720) 4.065 3.063 ( 0.000 2.946 -2.624) 3.945 3.168 ( 0.000 -2.421 3.711) 4.431 3.214 ( 0.000 -1.860 0.632) 1.964 3.302 ( 0.000 -3.061 0.181) 3.066 3.308 ( 0.000 -3.110 0.635) 3.174 3.546 ( 0.000 -1.178 2.284) 2.570 3.621 ( 0.000 -3.729 0.672) 3.789 3.715 ( 0.000 0.472 -2.780) 2.820 3.773 ( 0.000 -3.253 -5.023) 5.984 4.187 ( 0.000 -3.143 2.943) 4.306 4.221 ( 0.000 -2.925 -0.081) 2.926 ======================= Grid point 183 (66/72) ======================= q-point: ( 0.17 0.36 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( -1.835 6.876 0.443) 7.130 0.866 ( -1.207 6.219 -1.783) 6.581 0.927 ( 0.513 2.477 1.945) 3.191 0.969 ( 1.325 0.395 -1.832) 2.295 1.200 ( -3.259 0.867 4.578) 5.686 1.256 ( -4.251 2.451 -0.365) 4.921 1.367 ( -9.064 -4.893 0.874) 10.337 1.375 ( -9.107 -3.987 0.080) 9.941 1.636 ( -0.026 1.831 1.988) 2.703 1.686 ( 2.306 4.900 -1.748) 5.691 1.756 ( 1.154 -3.309 -1.542) 3.829 1.799 ( 1.455 2.316 -4.153) 4.973 1.922 ( 2.144 -1.125 0.243) 2.434 1.961 ( 1.388 -1.079 -3.337) 3.771 2.110 ( 1.631 -0.063 1.486) 2.207 2.154 ( 2.499 -0.533 -2.616) 3.657 2.358 ( -3.451 1.742 2.113) 4.406 2.380 ( -1.084 3.021 0.232) 3.218 2.562 ( -2.704 -2.140 -0.145) 3.452 2.568 ( -2.457 -2.735 -0.767) 3.756 2.692 ( -2.080 2.140 2.508) 3.899 2.748 ( -3.907 -2.249 0.166) 4.511 2.758 ( 2.464 -1.741 -0.217) 3.025 2.815 ( 0.504 -4.035 -2.863) 4.973 2.980 ( -0.425 -1.246 0.570) 1.434 3.009 ( -2.659 0.933 -1.534) 3.208 3.184 ( 1.204 -3.077 3.936) 5.139 3.246 ( 0.616 -2.138 -1.338) 2.596 3.268 ( -0.910 -0.852 2.573) 2.859 3.315 ( 0.949 -1.175 -0.795) 1.707 3.572 ( 1.727 -3.816 3.878) 5.708 3.627 ( 0.479 -5.214 1.380) 5.415 3.768 ( 4.301 0.643 -2.248) 4.896 3.813 ( 3.262 -0.351 -4.405) 5.493 4.168 ( -1.753 -2.731 2.102) 3.866 4.197 ( -2.156 -2.799 -0.424) 3.559 ======================= Grid point 184 (67/72) ======================= q-point: ( 0.33 0.36 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 0.550 7.617 1.285) 7.744 0.855 ( 0.696 6.789 -1.834) 7.067 0.942 ( 0.457 2.045 1.957) 2.867 0.994 ( 0.232 0.613 -2.581) 2.663 1.110 ( -5.235 2.823 2.989) 6.657 1.137 ( -5.519 -0.331 0.419) 5.544 1.171 ( -7.799 -2.119 1.380) 8.199 1.208 ( -5.998 -1.594 -1.391) 6.360 1.641 ( -0.125 3.485 2.333) 4.196 1.699 ( -1.852 4.358 -2.338) 5.281 1.779 ( 1.010 -2.401 -2.305) 3.478 1.805 ( -0.079 -1.036 -4.129) 4.258 1.962 ( 2.825 -0.886 0.372) 2.984 1.986 ( 2.105 -0.815 -1.771) 2.869 2.136 ( -2.110 -5.467 2.349) 6.313 2.187 ( -1.737 -5.727 -1.821) 6.255 2.299 ( 0.656 3.315 2.608) 4.269 2.331 ( -1.450 3.990 -0.210) 4.250 2.552 ( 0.286 -0.157 -0.223) 0.395 2.560 ( 0.569 1.520 -0.935) 1.873 2.633 ( -1.980 -0.194 1.504) 2.494 2.666 ( -2.785 -1.466 -0.770) 3.240 2.750 ( -1.958 -4.411 -0.789) 4.890 2.795 ( -2.503 -4.559 -4.440) 6.838 2.974 ( 0.702 -1.758 1.554) 2.449 3.001 ( 0.119 -1.276 -0.852) 1.539 3.213 ( 1.468 -4.220 1.655) 4.764 3.238 ( 0.234 -4.525 -0.796) 4.600 3.293 ( 1.878 1.404 3.639) 4.329 3.339 ( 0.774 -0.308 -0.395) 0.922 3.603 ( 1.102 -5.683 4.968) 7.628 3.632 ( -0.145 -6.537 3.164) 7.264 3.863 ( 4.223 1.804 -1.398) 4.801 3.888 ( 3.409 1.927 -2.777) 4.800 4.119 ( -2.630 -1.986 0.207) 3.302 4.138 ( -3.164 -2.713 -1.454) 4.414 ======================= Grid point 185 (68/72) ======================= q-point: (-0.50 0.36 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -2.736 6.326 0.678) 6.925 0.869 ( 2.736 6.326 0.678) 6.925 0.937 ( -2.812 3.297 -0.711) 4.391 0.937 ( 2.812 3.297 -0.711) 4.391 1.066 ( -2.263 0.149 2.752) 3.566 1.066 ( 2.263 0.149 2.752) 3.566 1.117 ( -2.744 -0.524 -1.614) 3.226 1.117 ( 2.744 -0.524 -1.614) 3.226 1.649 ( -1.573 3.946 -0.193) 4.252 1.649 ( 1.573 3.946 -0.193) 4.252 1.798 ( -0.709 -2.625 -3.403) 4.356 1.798 ( 0.709 -2.625 -3.403) 4.356 2.024 ( -1.942 -1.025 -0.188) 2.204 2.024 ( 1.942 -1.025 -0.188) 2.204 2.104 ( -3.442 -6.199 0.027) 7.090 2.104 ( 3.442 -6.199 0.027) 7.090 2.328 ( -0.728 2.776 2.515) 3.816 2.328 ( 0.728 2.776 2.515) 3.816 2.549 ( -0.845 3.457 -1.345) 3.804 2.549 ( 0.845 3.457 -1.345) 3.804 2.640 ( -0.608 -0.857 -0.755) 1.293 2.640 ( 0.608 -0.857 -0.755) 1.293 2.738 ( -1.658 -7.278 -2.352) 7.826 2.738 ( 1.658 -7.278 -2.352) 7.826 2.993 ( -0.749 -1.239 0.346) 1.489 2.993 ( 0.749 -1.239 0.346) 1.489 3.238 ( -0.635 -4.150 0.269) 4.207 3.238 ( 0.635 -4.150 0.269) 4.207 3.333 ( -1.426 -0.345 2.047) 2.518 3.333 ( 1.426 -0.345 2.047) 2.518 3.621 ( -0.747 -6.313 4.475) 7.775 3.621 ( 0.747 -6.313 4.475) 7.775 3.925 ( -0.853 2.759 -0.879) 3.019 3.925 ( 0.853 2.759 -0.879) 3.019 4.088 ( -0.666 -2.545 -1.957) 3.279 4.088 ( 0.666 -2.545 -1.957) 3.279 ======================= Grid point 189 (69/72) ======================= q-point: ( 0.00 0.45 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 0.000 0.385 -1.135) 1.199 0.918 ( 0.000 -0.267 -1.485) 1.509 0.997 ( 0.000 3.615 0.814) 3.705 1.006 ( 0.000 3.536 -0.098) 3.537 1.214 ( 0.000 -1.667 3.788) 4.139 1.262 ( 0.000 -5.310 -0.285) 5.318 1.420 ( 0.000 -0.353 1.390) 1.434 1.433 ( 0.000 -1.755 0.189) 1.765 1.623 ( 0.000 -0.630 -1.214) 1.368 1.643 ( 0.000 -2.546 -2.720) 3.726 1.807 ( 0.000 3.528 -0.695) 3.596 1.808 ( 0.000 2.891 0.467) 2.928 1.851 ( 0.000 0.305 -1.326) 1.361 1.876 ( 0.000 -2.553 -2.679) 3.700 2.181 ( 0.000 2.448 0.723) 2.552 2.198 ( 0.000 1.840 -0.774) 1.996 2.444 ( 0.000 3.995 1.905) 4.426 2.459 ( 0.000 4.819 -0.485) 4.843 2.537 ( 0.000 -4.801 1.200) 4.949 2.556 ( 0.000 -4.293 -0.747) 4.358 2.630 ( 0.000 -0.679 -0.468) 0.825 2.676 ( 0.000 -4.553 -4.101) 6.127 2.789 ( 0.000 2.562 2.494) 3.575 2.813 ( 0.000 0.183 0.275) 0.331 3.037 ( 0.000 2.652 3.566) 4.444 3.083 ( 0.000 -1.560 -0.050) 1.560 3.164 ( 0.000 2.412 1.309) 2.744 3.194 ( 0.000 -0.113 -0.669) 0.679 3.244 ( 0.000 -3.069 2.988) 4.284 3.244 ( 0.000 -2.607 2.136) 3.371 3.545 ( 0.000 0.638 -0.452) 0.782 3.565 ( 0.000 -1.740 -0.546) 1.824 3.718 ( 0.000 -0.162 -3.605) 3.609 3.724 ( 0.000 -1.385 -3.454) 3.721 4.147 ( 0.000 -0.634 2.109) 2.202 4.166 ( 0.000 -2.336 0.338) 2.360 ======================= Grid point 190 (70/72) ======================= q-point: ( 0.17 0.45 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 0.619 1.655 -0.638) 1.879 0.935 ( 1.101 0.387 -1.935) 2.260 0.982 ( -1.111 3.151 0.802) 3.436 0.993 ( -0.835 2.454 -0.227) 2.602 1.170 ( -3.521 -2.036 3.662) 5.473 1.216 ( -4.193 -5.843 -0.307) 7.198 1.326 ( -6.986 1.366 0.798) 7.163 1.342 ( -6.697 -0.242 -0.546) 6.723 1.650 ( 2.337 0.109 -0.709) 2.445 1.673 ( 2.354 -2.429 -2.624) 4.281 1.808 ( 0.847 4.110 0.801) 4.272 1.838 ( 0.573 0.526 -2.312) 2.439 1.915 ( 3.973 0.549 -0.378) 4.029 1.926 ( 3.083 -1.435 -1.759) 3.829 2.133 ( -3.571 2.244 1.061) 4.349 2.161 ( -3.354 0.221 -1.378) 3.633 2.395 ( -4.196 1.617 1.879) 4.873 2.435 ( -3.612 -0.168 -1.555) 3.936 2.494 ( 0.304 -1.027 2.023) 2.289 2.528 ( -0.027 -2.198 -1.010) 2.419 2.687 ( 0.701 -0.476 1.211) 1.479 2.714 ( -1.659 -1.626 1.193) 2.611 2.757 ( -0.423 0.114 -2.257) 2.299 2.772 ( -2.179 -0.159 -1.032) 2.417 2.987 ( -2.587 1.576 0.694) 3.107 3.019 ( -3.021 -0.773 -2.019) 3.714 3.143 ( -1.217 -0.118 2.788) 3.044 3.181 ( -2.078 -3.259 -0.757) 3.939 3.293 ( 3.641 1.753 3.299) 5.217 3.308 ( 3.922 0.062 2.438) 4.619 3.515 ( -1.322 -1.494 2.209) 2.976 3.536 ( -1.871 -3.506 0.652) 4.027 3.783 ( 5.315 1.093 -2.660) 6.043 3.804 ( 5.261 -0.806 -4.205) 6.783 4.132 ( -1.411 -0.640 1.437) 2.114 4.147 ( -1.753 -2.024 0.056) 2.678 ======================= Grid point 191 (71/72) ======================= q-point: ( 0.33 0.45 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 0.494 4.233 0.075) 4.262 0.947 ( 0.001 2.846 -0.870) 2.976 0.972 ( 0.298 0.634 0.517) 0.871 0.990 ( 0.307 -1.294 -1.271) 1.840 1.094 ( -3.138 -1.209 2.341) 4.097 1.119 ( -3.480 -2.916 0.285) 4.549 1.180 ( -6.021 2.998 1.253) 6.842 1.213 ( -5.293 0.021 -1.368) 5.467 1.708 ( 2.787 2.203 -0.864) 3.656 1.724 ( 2.403 -0.316 -2.296) 3.339 1.814 ( -0.906 4.730 0.200) 4.820 1.838 ( -1.119 2.104 -2.178) 3.228 1.937 ( -0.859 0.363 -0.418) 1.022 1.944 ( -0.270 -1.907 -1.113) 2.224 2.052 ( -4.593 -3.422 0.943) 5.805 2.075 ( -4.576 -5.141 -1.161) 6.979 2.360 ( 1.507 2.615 1.916) 3.575 2.392 ( 0.635 0.632 -0.782) 1.189 2.508 ( 0.005 -2.019 1.498) 2.514 2.535 ( 0.026 -3.250 -0.925) 3.379 2.638 ( -1.896 0.952 2.140) 3.013 2.654 ( -2.223 -0.222 2.357) 3.248 2.714 ( -3.609 0.107 -4.785) 5.994 2.731 ( -3.382 -1.621 -5.196) 6.408 2.985 ( 2.011 2.409 0.984) 3.288 3.011 ( 1.270 1.042 -1.297) 2.093 3.123 ( -0.484 -3.561 1.528) 3.905 3.142 ( -1.307 -4.450 -0.320) 4.649 3.355 ( 2.155 4.176 3.881) 6.094 3.372 ( 1.840 2.767 2.611) 4.226 3.499 ( -0.455 -4.532 3.920) 6.009 3.507 ( -0.814 -5.547 3.359) 6.536 3.897 ( 5.139 1.541 -2.114) 5.766 3.911 ( 4.690 0.273 -3.135) 5.648 4.088 ( -2.730 -0.906 -0.150) 2.881 4.094 ( -3.221 -1.526 -0.693) 3.631 ======================= Grid point 192 (72/72) ======================= q-point: (-0.50 0.45 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -0.677 2.116 0.091) 2.224 0.950 ( 0.677 2.116 0.091) 2.224 0.972 ( -0.876 -0.109 -0.232) 0.913 0.972 ( 0.876 -0.109 -0.232) 0.913 1.083 ( -2.171 2.466 1.357) 3.555 1.083 ( 2.171 2.466 1.357) 3.555 1.125 ( -2.600 -0.626 -0.594) 2.739 1.125 ( 2.600 -0.626 -0.594) 2.739 1.757 ( -1.533 5.951 -0.465) 6.163 1.757 ( 1.533 5.951 -0.465) 6.163 1.790 ( -1.808 2.232 -2.460) 3.782 1.790 ( 1.808 2.232 -2.460) 3.782 1.961 ( -3.203 -4.344 0.442) 5.416 1.961 ( 3.203 -4.344 0.442) 5.416 1.979 ( -3.725 -5.708 -1.085) 6.901 1.979 ( 3.725 -5.708 -1.085) 6.901 2.406 ( -1.179 4.512 1.476) 4.892 2.406 ( 1.179 4.512 1.476) 4.892 2.513 ( -1.360 -6.382 0.150) 6.527 2.513 ( 1.360 -6.382 0.150) 6.527 2.641 ( -0.510 1.374 -1.144) 1.859 2.641 ( 0.510 1.374 -1.144) 1.859 2.663 ( -1.377 -0.946 -3.098) 3.520 2.663 ( 1.377 -0.946 -3.098) 3.520 3.021 ( -0.754 3.836 0.460) 3.937 3.021 ( 0.754 3.836 0.460) 3.937 3.125 ( -0.509 -6.263 -0.011) 6.284 3.125 ( 0.509 -6.263 -0.011) 6.284 3.384 ( -0.575 4.740 3.572) 5.963 3.384 ( 0.575 4.740 3.572) 5.963 3.496 ( -0.274 -6.384 4.237) 7.667 3.496 ( 0.274 -6.384 4.237) 7.667 3.979 ( -0.623 2.861 -1.340) 3.220 3.979 ( 0.623 2.861 -1.340) 3.220 4.035 ( -0.125 -2.843 -1.819) 3.377 4.035 ( 0.125 -2.843 -1.819) 3.377 =================== 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 3/11880 10.0 29.175 52.344 15.185 0.000 0.000 -0.000 3/11880 20.0 7.527 12.531 3.864 0.000 0.000 -0.000 3/11880 30.0 3.585 5.729 1.866 0.000 0.000 -0.000 3/11880 40.0 2.276 3.567 1.202 0.000 0.000 -0.000 3/11880 50.0 1.667 2.592 0.892 0.000 0.000 -0.000 3/11880 60.0 1.321 2.047 0.715 0.000 0.000 -0.000 3/11880 70.0 1.098 1.698 0.600 0.000 0.000 -0.000 3/11880 80.0 0.942 1.456 0.518 0.000 0.000 -0.000 3/11880 90.0 0.826 1.276 0.456 0.000 0.000 -0.000 3/11880 100.0 0.736 1.137 0.408 0.000 0.000 -0.000 3/11880 110.0 0.665 1.026 0.370 0.000 0.000 -0.000 3/11880 120.0 0.606 0.936 0.338 0.000 0.000 -0.000 3/11880 130.0 0.557 0.860 0.311 0.000 0.000 -0.000 3/11880 140.0 0.516 0.796 0.289 0.000 0.000 -0.000 3/11880 150.0 0.480 0.741 0.269 0.000 0.000 -0.000 3/11880 160.0 0.449 0.693 0.252 0.000 0.000 -0.000 3/11880 170.0 0.422 0.651 0.237 0.000 0.000 -0.000 3/11880 180.0 0.398 0.614 0.224 0.000 0.000 -0.000 3/11880 190.0 0.377 0.581 0.212 0.000 0.000 -0.000 3/11880 200.0 0.357 0.552 0.201 0.000 0.000 -0.000 3/11880 210.0 0.340 0.525 0.191 0.000 0.000 -0.000 3/11880 220.0 0.324 0.501 0.183 0.000 0.000 -0.000 3/11880 230.0 0.310 0.479 0.175 0.000 0.000 -0.000 3/11880 240.0 0.297 0.458 0.167 0.000 0.000 -0.000 3/11880 250.0 0.285 0.440 0.161 0.000 0.000 -0.000 3/11880 260.0 0.274 0.423 0.154 0.000 0.000 -0.000 3/11880 270.0 0.264 0.407 0.149 0.000 0.000 -0.000 3/11880 280.0 0.254 0.392 0.143 0.000 0.000 -0.000 3/11880 290.0 0.245 0.379 0.138 0.000 0.000 -0.000 3/11880 300.0 0.237 0.366 0.134 0.000 0.000 -0.000 3/11880 310.0 0.229 0.354 0.129 0.000 0.000 -0.000 3/11880 320.0 0.222 0.343 0.125 0.000 0.000 -0.000 3/11880 330.0 0.215 0.332 0.122 0.000 0.000 -0.000 3/11880 340.0 0.209 0.322 0.118 0.000 0.000 -0.000 3/11880 350.0 0.203 0.313 0.115 0.000 0.000 -0.000 3/11880 360.0 0.197 0.304 0.111 0.000 0.000 -0.000 3/11880 370.0 0.192 0.296 0.108 0.000 0.000 -0.000 3/11880 380.0 0.187 0.288 0.106 0.000 0.000 -0.000 3/11880 390.0 0.182 0.281 0.103 0.000 0.000 -0.000 3/11880 400.0 0.177 0.274 0.100 0.000 0.000 -0.000 3/11880 410.0 0.173 0.267 0.098 0.000 0.000 -0.000 3/11880 420.0 0.169 0.261 0.095 0.000 0.000 -0.000 3/11880 430.0 0.165 0.255 0.093 0.000 0.000 -0.000 3/11880 440.0 0.161 0.249 0.091 0.000 0.000 -0.000 3/11880 450.0 0.158 0.243 0.089 0.000 0.000 -0.000 3/11880 460.0 0.154 0.238 0.087 0.000 0.000 -0.000 3/11880 470.0 0.151 0.233 0.085 0.000 0.000 -0.000 3/11880 480.0 0.148 0.228 0.084 0.000 0.000 -0.000 3/11880 490.0 0.145 0.223 0.082 0.000 0.000 -0.000 3/11880 500.0 0.142 0.219 0.080 0.000 0.000 -0.000 3/11880 510.0 0.139 0.215 0.079 0.000 0.000 -0.000 3/11880 520.0 0.136 0.210 0.077 0.000 0.000 -0.000 3/11880 530.0 0.134 0.207 0.076 0.000 0.000 -0.000 3/11880 540.0 0.131 0.203 0.074 0.000 0.000 -0.000 3/11880 550.0 0.129 0.199 0.073 0.000 0.000 -0.000 3/11880 560.0 0.127 0.195 0.072 0.000 0.000 -0.000 3/11880 570.0 0.124 0.192 0.070 0.000 0.000 -0.000 3/11880 580.0 0.122 0.189 0.069 0.000 0.000 -0.000 3/11880 590.0 0.120 0.185 0.068 0.000 0.000 -0.000 3/11880 600.0 0.118 0.182 0.067 0.000 0.000 -0.000 3/11880 610.0 0.116 0.179 0.066 0.000 0.000 -0.000 3/11880 620.0 0.114 0.176 0.065 0.000 0.000 -0.000 3/11880 630.0 0.113 0.174 0.064 0.000 0.000 -0.000 3/11880 640.0 0.111 0.171 0.063 0.000 0.000 -0.000 3/11880 650.0 0.109 0.168 0.062 0.000 0.000 -0.000 3/11880 660.0 0.107 0.166 0.061 0.000 0.000 -0.000 3/11880 670.0 0.106 0.163 0.060 0.000 0.000 -0.000 3/11880 680.0 0.104 0.161 0.059 0.000 0.000 -0.000 3/11880 690.0 0.103 0.159 0.058 0.000 0.000 -0.000 3/11880 700.0 0.101 0.156 0.057 0.000 0.000 -0.000 3/11880 710.0 0.100 0.154 0.056 0.000 0.000 -0.000 3/11880 720.0 0.098 0.152 0.056 0.000 0.000 -0.000 3/11880 730.0 0.097 0.150 0.055 0.000 0.000 -0.000 3/11880 740.0 0.096 0.148 0.054 0.000 0.000 -0.000 3/11880 750.0 0.094 0.146 0.053 0.000 0.000 -0.000 3/11880 760.0 0.093 0.144 0.053 0.000 0.000 -0.000 3/11880 770.0 0.092 0.142 0.052 0.000 0.000 -0.000 3/11880 780.0 0.091 0.140 0.051 0.000 0.000 -0.000 3/11880 790.0 0.090 0.138 0.051 0.000 0.000 -0.000 3/11880 800.0 0.089 0.137 0.050 0.000 0.000 -0.000 3/11880 810.0 0.087 0.135 0.049 0.000 0.000 -0.000 3/11880 820.0 0.086 0.133 0.049 0.000 0.000 -0.000 3/11880 830.0 0.085 0.132 0.048 0.000 0.000 -0.000 3/11880 840.0 0.084 0.130 0.048 0.000 0.000 -0.000 3/11880 850.0 0.083 0.129 0.047 0.000 0.000 -0.000 3/11880 860.0 0.082 0.127 0.047 0.000 0.000 -0.000 3/11880 870.0 0.081 0.126 0.046 0.000 0.000 -0.000 3/11880 880.0 0.081 0.124 0.046 0.000 0.000 -0.000 3/11880 890.0 0.080 0.123 0.045 0.000 0.000 -0.000 3/11880 900.0 0.079 0.122 0.045 0.000 0.000 -0.000 3/11880 910.0 0.078 0.120 0.044 0.000 0.000 -0.000 3/11880 920.0 0.077 0.119 0.044 0.000 0.000 -0.000 3/11880 930.0 0.076 0.118 0.043 0.000 0.000 -0.000 3/11880 940.0 0.075 0.116 0.043 0.000 0.000 -0.000 3/11880 950.0 0.075 0.115 0.042 0.000 0.000 -0.000 3/11880 960.0 0.074 0.114 0.042 0.000 0.000 -0.000 3/11880 970.0 0.073 0.113 0.041 0.000 0.000 -0.000 3/11880 980.0 0.072 0.112 0.041 0.000 0.000 -0.000 3/11880 990.0 0.072 0.110 0.040 0.000 0.000 -0.000 3/11880 1000.0 0.071 0.109 0.040 0.000 0.000 -0.000 3/11880 Thermal conductivity related properties were written into "kappa-m6115.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:46:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|