----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:12:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.014819485000000 4.014819485000000 5.987928220000000 b 4.014819485000000 -4.014819485000000 5.987928220000000 c 4.014819485000000 4.014819485000000 -5.987928220000000 Atomic positions (fractional): *1 Cs 0.67741022095675 0.82258977904325 0.50000000000000 132.905 2 Cs 0.32258977904325 0.17741022095675 0.50000000000000 132.905 3 Cs 0.82258977904325 0.32258977904325 0.14517955808650 132.905 4 Cs 0.17741022095675 0.67741022095675 0.85482044191350 132.905 *5 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 6 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 *7 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 8 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 *9 H 0.94933224876077 0.21332970948319 0.50000000000000 1.008 10 H 0.71332970948319 0.44933224876077 0.50000000000000 1.008 11 H 0.21332970948319 0.71332970948319 0.26399746072242 1.008 12 H 0.44933224876077 0.94933224876077 0.73600253927758 1.008 13 H 0.05066775123923 0.78667029051681 0.50000000000000 1.008 14 H 0.28667029051681 0.55066775123923 0.50000000000000 1.008 15 H 0.78667029051681 0.28667029051681 0.73600253927758 1.008 16 H 0.55066775123923 0.05066775123923 0.26399746072242 1.008 *17 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 18 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.029638970000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.029638970000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.975856439999999 Atomic positions (fractional): *1 Cs 0.82258977904325 0.67741022095675 0.00000000000000 132.905 > 1 2 Cs 0.17741022095675 0.32258977904325 0.00000000000000 132.905 > 2 3 Cs 0.32258977904325 0.82258977904325 0.00000000000000 132.905 > 3 4 Cs 0.67741022095675 0.17741022095675 0.00000000000000 132.905 > 4 *5 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 5 6 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 6 7 Cs 0.32258977904325 0.17741022095675 0.50000000000000 132.905 > 1 8 Cs 0.67741022095675 0.82258977904325 0.50000000000000 132.905 > 2 9 Cs 0.82258977904325 0.32258977904325 0.50000000000000 132.905 > 3 10 Cs 0.17741022095675 0.67741022095675 0.50000000000000 132.905 > 4 11 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 5 12 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 6 *13 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 7 14 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 8 15 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 7 16 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 8 *17 H 0.88199873036121 0.61800126963879 0.33133097912198 1.008 > 9 18 H 0.11800126963879 0.38199873036121 0.33133097912198 1.008 > 10 19 H 0.38199873036121 0.88199873036121 0.33133097912198 1.008 > 11 20 H 0.61800126963879 0.11800126963879 0.33133097912198 1.008 > 12 21 H 0.61800126963879 0.88199873036121 0.16866902087802 1.008 > 13 22 H 0.38199873036121 0.11800126963879 0.16866902087802 1.008 > 14 23 H 0.11800126963879 0.61800126963879 0.16866902087802 1.008 > 15 24 H 0.88199873036121 0.38199873036121 0.16866902087802 1.008 > 16 *25 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 17 26 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 18 27 H 0.38199873036121 0.11800126963879 0.83133097912198 1.008 > 9 28 H 0.61800126963879 0.88199873036121 0.83133097912198 1.008 > 10 29 H 0.88199873036121 0.38199873036121 0.83133097912198 1.008 > 11 30 H 0.11800126963879 0.61800126963879 0.83133097912198 1.008 > 12 31 H 0.11800126963879 0.38199873036121 0.66866902087802 1.008 > 13 32 H 0.88199873036121 0.61800126963879 0.66866902087802 1.008 > 14 33 H 0.61800126963879 0.11800126963879 0.66866902087802 1.008 > 15 34 H 0.38199873036121 0.88199873036121 0.66866902087802 1.008 > 16 35 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 17 36 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.059277940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.059277940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.975856439999999 Atomic positions (fractional): *1 Cs 0.41129488952162 0.33870511047838 0.00000000000000 132.905 > 1 2 Cs 0.91129488952162 0.33870511047838 0.00000000000000 132.905 > 1 3 Cs 0.41129488952162 0.83870511047838 0.00000000000000 132.905 > 1 4 Cs 0.91129488952162 0.83870511047838 0.00000000000000 132.905 > 1 5 Cs 0.08870511047838 0.16129488952162 0.00000000000000 132.905 > 2 6 Cs 0.58870511047838 0.16129488952162 0.00000000000000 132.905 > 2 7 Cs 0.08870511047838 0.66129488952162 0.00000000000000 132.905 > 2 8 Cs 0.58870511047838 0.66129488952162 0.00000000000000 132.905 > 2 9 Cs 0.16129488952162 0.41129488952162 0.00000000000000 132.905 > 3 10 Cs 0.66129488952162 0.41129488952162 0.00000000000000 132.905 > 3 11 Cs 0.16129488952162 0.91129488952162 0.00000000000000 132.905 > 3 12 Cs 0.66129488952162 0.91129488952162 0.00000000000000 132.905 > 3 13 Cs 0.33870511047838 0.08870511047838 0.00000000000000 132.905 > 4 14 Cs 0.83870511047838 0.08870511047838 0.00000000000000 132.905 > 4 15 Cs 0.33870511047838 0.58870511047838 0.00000000000000 132.905 > 4 16 Cs 0.83870511047838 0.58870511047838 0.00000000000000 132.905 > 4 *17 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 5 18 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 5 19 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 5 20 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 5 21 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 6 22 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 6 23 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 6 24 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 6 25 Cs 0.16129488952162 0.08870511047838 0.50000000000000 132.905 > 1 26 Cs 0.66129488952162 0.08870511047838 0.50000000000000 132.905 > 1 27 Cs 0.16129488952162 0.58870511047838 0.50000000000000 132.905 > 1 28 Cs 0.66129488952162 0.58870511047838 0.50000000000000 132.905 > 1 29 Cs 0.33870511047838 0.41129488952162 0.50000000000000 132.905 > 2 30 Cs 0.83870511047838 0.41129488952162 0.50000000000000 132.905 > 2 31 Cs 0.33870511047838 0.91129488952162 0.50000000000000 132.905 > 2 32 Cs 0.83870511047838 0.91129488952162 0.50000000000000 132.905 > 2 33 Cs 0.41129488952162 0.16129488952162 0.50000000000000 132.905 > 3 34 Cs 0.91129488952162 0.16129488952162 0.50000000000000 132.905 > 3 35 Cs 0.41129488952162 0.66129488952162 0.50000000000000 132.905 > 3 36 Cs 0.91129488952162 0.66129488952162 0.50000000000000 132.905 > 3 37 Cs 0.08870511047838 0.33870511047838 0.50000000000000 132.905 > 4 38 Cs 0.58870511047838 0.33870511047838 0.50000000000000 132.905 > 4 39 Cs 0.08870511047838 0.83870511047838 0.50000000000000 132.905 > 4 40 Cs 0.58870511047838 0.83870511047838 0.50000000000000 132.905 > 4 41 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 5 42 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 5 43 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 5 44 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 5 45 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 6 46 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 6 47 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 6 48 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 6 *49 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 7 50 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 7 51 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 7 52 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 7 53 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 8 54 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 8 55 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 8 56 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 8 57 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 7 58 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 7 59 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 7 60 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 7 61 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 8 62 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 8 63 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 8 64 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 8 *65 H 0.44099936518061 0.30900063481939 0.33133097912198 1.008 > 9 66 H 0.94099936518061 0.30900063481939 0.33133097912198 1.008 > 9 67 H 0.44099936518061 0.80900063481939 0.33133097912198 1.008 > 9 68 H 0.94099936518061 0.80900063481939 0.33133097912198 1.008 > 9 69 H 0.05900063481939 0.19099936518061 0.33133097912198 1.008 > 10 70 H 0.55900063481939 0.19099936518061 0.33133097912198 1.008 > 10 71 H 0.05900063481939 0.69099936518061 0.33133097912198 1.008 > 10 72 H 0.55900063481939 0.69099936518061 0.33133097912198 1.008 > 10 73 H 0.19099936518061 0.44099936518061 0.33133097912198 1.008 > 11 74 H 0.69099936518061 0.44099936518061 0.33133097912198 1.008 > 11 75 H 0.19099936518061 0.94099936518061 0.33133097912198 1.008 > 11 76 H 0.69099936518061 0.94099936518061 0.33133097912198 1.008 > 11 77 H 0.30900063481939 0.05900063481939 0.33133097912198 1.008 > 12 78 H 0.80900063481939 0.05900063481939 0.33133097912198 1.008 > 12 79 H 0.30900063481939 0.55900063481939 0.33133097912198 1.008 > 12 80 H 0.80900063481939 0.55900063481939 0.33133097912198 1.008 > 12 81 H 0.30900063481939 0.44099936518061 0.16866902087802 1.008 > 13 82 H 0.80900063481939 0.44099936518061 0.16866902087802 1.008 > 13 83 H 0.30900063481939 0.94099936518061 0.16866902087802 1.008 > 13 84 H 0.80900063481939 0.94099936518061 0.16866902087802 1.008 > 13 85 H 0.19099936518061 0.05900063481939 0.16866902087802 1.008 > 14 86 H 0.69099936518061 0.05900063481939 0.16866902087802 1.008 > 14 87 H 0.19099936518061 0.55900063481939 0.16866902087802 1.008 > 14 88 H 0.69099936518061 0.55900063481939 0.16866902087802 1.008 > 14 89 H 0.05900063481939 0.30900063481939 0.16866902087802 1.008 > 15 90 H 0.55900063481939 0.30900063481939 0.16866902087802 1.008 > 15 91 H 0.05900063481939 0.80900063481939 0.16866902087802 1.008 > 15 92 H 0.55900063481939 0.80900063481939 0.16866902087802 1.008 > 15 93 H 0.44099936518061 0.19099936518061 0.16866902087802 1.008 > 16 94 H 0.94099936518061 0.19099936518061 0.16866902087802 1.008 > 16 95 H 0.44099936518061 0.69099936518061 0.16866902087802 1.008 > 16 96 H 0.94099936518061 0.69099936518061 0.16866902087802 1.008 > 16 *97 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 17 98 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 17 99 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 17 100 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 17 101 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 18 102 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 18 103 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 18 104 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 18 105 H 0.19099936518061 0.05900063481939 0.83133097912198 1.008 > 9 106 H 0.69099936518061 0.05900063481939 0.83133097912198 1.008 > 9 107 H 0.19099936518061 0.55900063481939 0.83133097912198 1.008 > 9 108 H 0.69099936518061 0.55900063481939 0.83133097912198 1.008 > 9 109 H 0.30900063481939 0.44099936518061 0.83133097912198 1.008 > 10 110 H 0.80900063481939 0.44099936518061 0.83133097912198 1.008 > 10 111 H 0.30900063481939 0.94099936518061 0.83133097912198 1.008 > 10 112 H 0.80900063481939 0.94099936518061 0.83133097912198 1.008 > 10 113 H 0.44099936518061 0.19099936518061 0.83133097912198 1.008 > 11 114 H 0.94099936518061 0.19099936518061 0.83133097912198 1.008 > 11 115 H 0.44099936518061 0.69099936518061 0.83133097912198 1.008 > 11 116 H 0.94099936518061 0.69099936518061 0.83133097912198 1.008 > 11 117 H 0.05900063481939 0.30900063481939 0.83133097912198 1.008 > 12 118 H 0.55900063481939 0.30900063481939 0.83133097912198 1.008 > 12 119 H 0.05900063481939 0.80900063481939 0.83133097912198 1.008 > 12 120 H 0.55900063481939 0.80900063481939 0.83133097912198 1.008 > 12 121 H 0.05900063481939 0.19099936518061 0.66866902087802 1.008 > 13 122 H 0.55900063481939 0.19099936518061 0.66866902087802 1.008 > 13 123 H 0.05900063481939 0.69099936518061 0.66866902087802 1.008 > 13 124 H 0.55900063481939 0.69099936518061 0.66866902087802 1.008 > 13 125 H 0.44099936518061 0.30900063481939 0.66866902087802 1.008 > 14 126 H 0.94099936518061 0.30900063481939 0.66866902087802 1.008 > 14 127 H 0.44099936518061 0.80900063481939 0.66866902087802 1.008 > 14 128 H 0.94099936518061 0.80900063481939 0.66866902087802 1.008 > 14 129 H 0.30900063481939 0.05900063481939 0.66866902087802 1.008 > 15 130 H 0.80900063481939 0.05900063481939 0.66866902087802 1.008 > 15 131 H 0.30900063481939 0.55900063481939 0.66866902087802 1.008 > 15 132 H 0.80900063481939 0.55900063481939 0.66866902087802 1.008 > 15 133 H 0.19099936518061 0.44099936518061 0.66866902087802 1.008 > 16 134 H 0.69099936518061 0.44099936518061 0.66866902087802 1.008 > 16 135 H 0.19099936518061 0.94099936518061 0.66866902087802 1.008 > 16 136 H 0.69099936518061 0.94099936518061 0.66866902087802 1.008 > 16 137 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 17 138 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 17 139 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 17 140 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 17 141 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 18 142 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 18 143 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 18 144 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5211856 0.0000000 0.0000000 0.0000000 3.5211856 0.0000000 0.0000000 0.0000000 3.6435875 -------------------------- Born effective charges -------------------------- 1 Cs 1.1095949 -0.0412466 0.0000000 -0.0412466 1.1095949 0.0000000 0.0000000 0.0000000 1.2322384 2 Cs 1.1095949 -0.0412466 0.0000000 -0.0412466 1.1095949 0.0000000 0.0000000 0.0000000 1.2322384 3 Cs 1.1095949 0.0412466 0.0000000 0.0412466 1.1095949 0.0000000 0.0000000 0.0000000 1.2322384 4 Cs 1.1095949 0.0412466 0.0000000 0.0412466 1.1095949 0.0000000 0.0000000 0.0000000 1.2322384 5 Cs 1.2438631 0.0000000 0.0000000 0.0000000 1.2438631 0.0000000 0.0000000 0.0000000 1.1538778 6 Cs 1.2438631 0.0000000 0.0000000 0.0000000 1.2438631 0.0000000 0.0000000 0.0000000 1.1538778 7 Zn 0.7416849 0.0000000 0.0000000 0.0000000 0.7416849 0.0000000 0.0000000 0.0000000 0.9251817 8 Zn 0.7416849 0.0000000 0.0000000 0.0000000 0.7416849 0.0000000 0.0000000 0.0000000 0.9251817 9 H -0.7779449 0.1348354 0.1554775 0.1348354 -0.7779449 -0.1554775 0.1567407 -0.1567407 -0.8541856 10 H -0.7779449 0.1348354 -0.1554775 0.1348354 -0.7779449 0.1554775 -0.1567407 0.1567407 -0.8541856 11 H -0.7779449 -0.1348354 0.1554775 -0.1348354 -0.7779449 0.1554775 0.1567407 0.1567407 -0.8541856 12 H -0.7779449 -0.1348354 -0.1554775 -0.1348354 -0.7779449 -0.1554775 -0.1567407 -0.1567407 -0.8541856 13 H -0.7779449 0.1348354 0.1554775 0.1348354 -0.7779449 -0.1554775 0.1567407 -0.1567407 -0.8541856 14 H -0.7779449 0.1348354 -0.1554775 0.1348354 -0.7779449 0.1554775 -0.1567407 0.1567407 -0.8541856 15 H -0.7779449 -0.1348354 0.1554775 -0.1348354 -0.7779449 0.1554775 0.1567407 0.1567407 -0.8541856 16 H -0.7779449 -0.1348354 -0.1554775 -0.1348354 -0.7779449 -0.1554775 -0.1567407 -0.1567407 -0.8541856 17 H -1.0929581 0.0748700 0.0000000 -0.0748700 -1.0929581 0.0000000 0.0000000 0.0000000 -1.1267938 18 H -1.0929581 -0.0748700 0.0000000 0.0748700 -1.0929581 0.0000000 0.0000000 0.0000000 -1.1267938 ---------------------------------------------------------------------------- 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: 14400/14400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 160 - Time: 1.047 Solver_block: 160 / 160 - Time: 0.665 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.732 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 14400/14400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:13:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:13:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.014819485000000 4.014819485000000 5.987928220000000 b 4.014819485000000 -4.014819485000000 5.987928220000000 c 4.014819485000000 4.014819485000000 -5.987928220000000 Atomic positions (fractional): 1 Cs 0.67741022095675 0.82258977904325 0.50000000000000 132.905 2 Cs 0.32258977904325 0.17741022095675 0.50000000000000 132.905 3 Cs 0.82258977904325 0.32258977904325 0.14517955808650 132.905 4 Cs 0.17741022095675 0.67741022095675 0.85482044191350 132.905 5 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 6 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 7 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 8 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 9 H 0.94933224876077 0.21332970948319 0.50000000000000 1.008 10 H 0.71332970948319 0.44933224876077 0.50000000000000 1.008 11 H 0.21332970948319 0.71332970948319 0.26399746072242 1.008 12 H 0.44933224876077 0.94933224876077 0.73600253927758 1.008 13 H 0.05066775123923 0.78667029051681 0.50000000000000 1.008 14 H 0.28667029051681 0.55066775123923 0.50000000000000 1.008 15 H 0.78667029051681 0.28667029051681 0.73600253927758 1.008 16 H 0.55066775123923 0.05066775123923 0.26399746072242 1.008 17 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 18 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.059277940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.059277940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.975856439999999 Atomic positions (fractional): 1 Cs 0.41129488952162 0.33870511047838 0.00000000000000 132.905 > 1 2 Cs 0.91129488952162 0.33870511047838 0.00000000000000 132.905 > 1 3 Cs 0.41129488952162 0.83870511047838 0.00000000000000 132.905 > 1 4 Cs 0.91129488952162 0.83870511047838 0.00000000000000 132.905 > 1 5 Cs 0.08870511047838 0.16129488952162 0.00000000000000 132.905 > 5 6 Cs 0.58870511047838 0.16129488952162 0.00000000000000 132.905 > 5 7 Cs 0.08870511047838 0.66129488952162 0.00000000000000 132.905 > 5 8 Cs 0.58870511047838 0.66129488952162 0.00000000000000 132.905 > 5 9 Cs 0.16129488952162 0.41129488952162 0.00000000000000 132.905 > 9 10 Cs 0.66129488952162 0.41129488952162 0.00000000000000 132.905 > 9 11 Cs 0.16129488952162 0.91129488952162 0.00000000000000 132.905 > 9 12 Cs 0.66129488952162 0.91129488952162 0.00000000000000 132.905 > 9 13 Cs 0.33870511047838 0.08870511047838 0.00000000000000 132.905 > 13 14 Cs 0.83870511047838 0.08870511047838 0.00000000000000 132.905 > 13 15 Cs 0.33870511047838 0.58870511047838 0.00000000000000 132.905 > 13 16 Cs 0.83870511047838 0.58870511047838 0.00000000000000 132.905 > 13 17 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 17 18 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 17 19 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 17 20 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 17 21 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 21 22 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 21 23 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 21 24 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 21 25 Cs 0.16129488952162 0.08870511047838 0.50000000000000 132.905 > 1 26 Cs 0.66129488952162 0.08870511047838 0.50000000000000 132.905 > 1 27 Cs 0.16129488952162 0.58870511047838 0.50000000000000 132.905 > 1 28 Cs 0.66129488952162 0.58870511047838 0.50000000000000 132.905 > 1 29 Cs 0.33870511047838 0.41129488952162 0.50000000000000 132.905 > 5 30 Cs 0.83870511047838 0.41129488952162 0.50000000000000 132.905 > 5 31 Cs 0.33870511047838 0.91129488952162 0.50000000000000 132.905 > 5 32 Cs 0.83870511047838 0.91129488952162 0.50000000000000 132.905 > 5 33 Cs 0.41129488952162 0.16129488952162 0.50000000000000 132.905 > 9 34 Cs 0.91129488952162 0.16129488952162 0.50000000000000 132.905 > 9 35 Cs 0.41129488952162 0.66129488952162 0.50000000000000 132.905 > 9 36 Cs 0.91129488952162 0.66129488952162 0.50000000000000 132.905 > 9 37 Cs 0.08870511047838 0.33870511047838 0.50000000000000 132.905 > 13 38 Cs 0.58870511047838 0.33870511047838 0.50000000000000 132.905 > 13 39 Cs 0.08870511047838 0.83870511047838 0.50000000000000 132.905 > 13 40 Cs 0.58870511047838 0.83870511047838 0.50000000000000 132.905 > 13 41 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 17 42 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 17 43 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 17 44 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 17 45 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 21 46 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 21 47 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 21 48 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 21 49 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 49 50 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 49 51 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 49 52 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 49 53 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 53 54 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 53 55 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 53 56 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 53 57 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 49 58 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 49 59 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 49 60 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 49 61 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 53 62 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 53 63 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 53 64 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 53 65 H 0.44099936518061 0.30900063481939 0.33133097912198 1.008 > 65 66 H 0.94099936518061 0.30900063481939 0.33133097912198 1.008 > 65 67 H 0.44099936518061 0.80900063481939 0.33133097912198 1.008 > 65 68 H 0.94099936518061 0.80900063481939 0.33133097912198 1.008 > 65 69 H 0.05900063481939 0.19099936518061 0.33133097912198 1.008 > 69 70 H 0.55900063481939 0.19099936518061 0.33133097912198 1.008 > 69 71 H 0.05900063481939 0.69099936518061 0.33133097912198 1.008 > 69 72 H 0.55900063481939 0.69099936518061 0.33133097912198 1.008 > 69 73 H 0.19099936518061 0.44099936518061 0.33133097912198 1.008 > 73 74 H 0.69099936518061 0.44099936518061 0.33133097912198 1.008 > 73 75 H 0.19099936518061 0.94099936518061 0.33133097912198 1.008 > 73 76 H 0.69099936518061 0.94099936518061 0.33133097912198 1.008 > 73 77 H 0.30900063481939 0.05900063481939 0.33133097912198 1.008 > 77 78 H 0.80900063481939 0.05900063481939 0.33133097912198 1.008 > 77 79 H 0.30900063481939 0.55900063481939 0.33133097912198 1.008 > 77 80 H 0.80900063481939 0.55900063481939 0.33133097912198 1.008 > 77 81 H 0.30900063481939 0.44099936518061 0.16866902087802 1.008 > 81 82 H 0.80900063481939 0.44099936518061 0.16866902087802 1.008 > 81 83 H 0.30900063481939 0.94099936518061 0.16866902087802 1.008 > 81 84 H 0.80900063481939 0.94099936518061 0.16866902087802 1.008 > 81 85 H 0.19099936518061 0.05900063481939 0.16866902087802 1.008 > 85 86 H 0.69099936518061 0.05900063481939 0.16866902087802 1.008 > 85 87 H 0.19099936518061 0.55900063481939 0.16866902087802 1.008 > 85 88 H 0.69099936518061 0.55900063481939 0.16866902087802 1.008 > 85 89 H 0.05900063481939 0.30900063481939 0.16866902087802 1.008 > 89 90 H 0.55900063481939 0.30900063481939 0.16866902087802 1.008 > 89 91 H 0.05900063481939 0.80900063481939 0.16866902087802 1.008 > 89 92 H 0.55900063481939 0.80900063481939 0.16866902087802 1.008 > 89 93 H 0.44099936518061 0.19099936518061 0.16866902087802 1.008 > 93 94 H 0.94099936518061 0.19099936518061 0.16866902087802 1.008 > 93 95 H 0.44099936518061 0.69099936518061 0.16866902087802 1.008 > 93 96 H 0.94099936518061 0.69099936518061 0.16866902087802 1.008 > 93 97 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 97 98 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 97 99 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 97 100 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 97 101 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 101 102 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 101 103 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 101 104 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 101 105 H 0.19099936518061 0.05900063481939 0.83133097912198 1.008 > 65 106 H 0.69099936518061 0.05900063481939 0.83133097912198 1.008 > 65 107 H 0.19099936518061 0.55900063481939 0.83133097912198 1.008 > 65 108 H 0.69099936518061 0.55900063481939 0.83133097912198 1.008 > 65 109 H 0.30900063481939 0.44099936518061 0.83133097912198 1.008 > 69 110 H 0.80900063481939 0.44099936518061 0.83133097912198 1.008 > 69 111 H 0.30900063481939 0.94099936518061 0.83133097912198 1.008 > 69 112 H 0.80900063481939 0.94099936518061 0.83133097912198 1.008 > 69 113 H 0.44099936518061 0.19099936518061 0.83133097912198 1.008 > 73 114 H 0.94099936518061 0.19099936518061 0.83133097912198 1.008 > 73 115 H 0.44099936518061 0.69099936518061 0.83133097912198 1.008 > 73 116 H 0.94099936518061 0.69099936518061 0.83133097912198 1.008 > 73 117 H 0.05900063481939 0.30900063481939 0.83133097912198 1.008 > 77 118 H 0.55900063481939 0.30900063481939 0.83133097912198 1.008 > 77 119 H 0.05900063481939 0.80900063481939 0.83133097912198 1.008 > 77 120 H 0.55900063481939 0.80900063481939 0.83133097912198 1.008 > 77 121 H 0.05900063481939 0.19099936518061 0.66866902087802 1.008 > 81 122 H 0.55900063481939 0.19099936518061 0.66866902087802 1.008 > 81 123 H 0.05900063481939 0.69099936518061 0.66866902087802 1.008 > 81 124 H 0.55900063481939 0.69099936518061 0.66866902087802 1.008 > 81 125 H 0.44099936518061 0.30900063481939 0.66866902087802 1.008 > 85 126 H 0.94099936518061 0.30900063481939 0.66866902087802 1.008 > 85 127 H 0.44099936518061 0.80900063481939 0.66866902087802 1.008 > 85 128 H 0.94099936518061 0.80900063481939 0.66866902087802 1.008 > 85 129 H 0.30900063481939 0.05900063481939 0.66866902087802 1.008 > 89 130 H 0.80900063481939 0.05900063481939 0.66866902087802 1.008 > 89 131 H 0.30900063481939 0.55900063481939 0.66866902087802 1.008 > 89 132 H 0.80900063481939 0.55900063481939 0.66866902087802 1.008 > 89 133 H 0.19099936518061 0.44099936518061 0.66866902087802 1.008 > 93 134 H 0.69099936518061 0.44099936518061 0.66866902087802 1.008 > 93 135 H 0.19099936518061 0.94099936518061 0.66866902087802 1.008 > 93 136 H 0.69099936518061 0.94099936518061 0.66866902087802 1.008 > 93 137 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 97 138 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 97 139 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 97 140 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 97 141 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 101 142 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 101 143 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 101 144 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5211856 0.0000000 0.0000000 0.0000000 3.5211856 0.0000000 0.0000000 0.0000000 3.6435875 -------------------------- Born effective charges -------------------------- 1 Cs 1.1095949 -0.0412466 0.0000000 -0.0412466 1.1095949 0.0000000 0.0000000 0.0000000 1.2322384 2 Cs 1.1095949 -0.0412466 0.0000000 -0.0412466 1.1095949 0.0000000 0.0000000 0.0000000 1.2322384 3 Cs 1.1095949 0.0412466 0.0000000 0.0412466 1.1095949 0.0000000 0.0000000 0.0000000 1.2322384 4 Cs 1.1095949 0.0412466 0.0000000 0.0412466 1.1095949 0.0000000 0.0000000 0.0000000 1.2322384 5 Cs 1.2438631 0.0000000 0.0000000 0.0000000 1.2438631 0.0000000 0.0000000 0.0000000 1.1538778 6 Cs 1.2438631 0.0000000 0.0000000 0.0000000 1.2438631 0.0000000 0.0000000 0.0000000 1.1538778 7 Zn 0.7416849 0.0000000 0.0000000 0.0000000 0.7416849 0.0000000 0.0000000 0.0000000 0.9251817 8 Zn 0.7416849 0.0000000 0.0000000 0.0000000 0.7416849 0.0000000 0.0000000 0.0000000 0.9251817 9 H -0.7779449 0.1348354 0.1554775 0.1348354 -0.7779449 -0.1554775 0.1567407 -0.1567407 -0.8541856 10 H -0.7779449 0.1348354 -0.1554775 0.1348354 -0.7779449 0.1554775 -0.1567407 0.1567407 -0.8541856 11 H -0.7779449 -0.1348354 0.1554775 -0.1348354 -0.7779449 0.1554775 0.1567407 0.1567407 -0.8541856 12 H -0.7779449 -0.1348354 -0.1554775 -0.1348354 -0.7779449 -0.1554775 -0.1567407 -0.1567407 -0.8541856 13 H -0.7779449 0.1348354 0.1554775 0.1348354 -0.7779449 -0.1554775 0.1567407 -0.1567407 -0.8541856 14 H -0.7779449 0.1348354 -0.1554775 0.1348354 -0.7779449 0.1554775 -0.1567407 0.1567407 -0.8541856 15 H -0.7779449 -0.1348354 0.1554775 -0.1348354 -0.7779449 0.1554775 0.1567407 0.1567407 -0.8541856 16 H -0.7779449 -0.1348354 -0.1554775 -0.1348354 -0.7779449 -0.1554775 -0.1567407 -0.1567407 -0.8541856 17 H -1.0929581 0.0748700 0.0000000 -0.0748700 -1.0929581 0.0000000 0.0000000 0.0000000 -1.1267938 18 H -1.0929581 -0.0748700 0.0000000 0.0748700 -1.0929581 0.0000000 0.0000000 0.0000000 -1.1267938 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 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 (xyz) 0.00000000 (xyz) 0.00000000 (xzy) 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 21:13:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:13:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.014819485000000 4.014819485000000 5.987928220000000 b 4.014819485000000 -4.014819485000000 5.987928220000000 c 4.014819485000000 4.014819485000000 -5.987928220000000 Atomic positions (fractional): 1 Cs 0.67741022095675 0.82258977904325 0.50000000000000 132.905 2 Cs 0.32258977904325 0.17741022095675 0.50000000000000 132.905 3 Cs 0.82258977904325 0.32258977904325 0.14517955808650 132.905 4 Cs 0.17741022095675 0.67741022095675 0.85482044191350 132.905 5 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 6 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 7 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 8 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 9 H 0.94933224876077 0.21332970948319 0.50000000000000 1.008 10 H 0.71332970948319 0.44933224876077 0.50000000000000 1.008 11 H 0.21332970948319 0.71332970948319 0.26399746072242 1.008 12 H 0.44933224876077 0.94933224876077 0.73600253927758 1.008 13 H 0.05066775123923 0.78667029051681 0.50000000000000 1.008 14 H 0.28667029051681 0.55066775123923 0.50000000000000 1.008 15 H 0.78667029051681 0.28667029051681 0.73600253927758 1.008 16 H 0.55066775123923 0.05066775123923 0.26399746072242 1.008 17 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 18 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.059277940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.059277940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.975856439999999 Atomic positions (fractional): 1 Cs 0.41129488952162 0.33870511047838 0.00000000000000 132.905 > 1 2 Cs 0.91129488952162 0.33870511047838 0.00000000000000 132.905 > 1 3 Cs 0.41129488952162 0.83870511047838 0.00000000000000 132.905 > 1 4 Cs 0.91129488952162 0.83870511047838 0.00000000000000 132.905 > 1 5 Cs 0.08870511047838 0.16129488952162 0.00000000000000 132.905 > 5 6 Cs 0.58870511047838 0.16129488952162 0.00000000000000 132.905 > 5 7 Cs 0.08870511047838 0.66129488952162 0.00000000000000 132.905 > 5 8 Cs 0.58870511047838 0.66129488952162 0.00000000000000 132.905 > 5 9 Cs 0.16129488952162 0.41129488952162 0.00000000000000 132.905 > 9 10 Cs 0.66129488952162 0.41129488952162 0.00000000000000 132.905 > 9 11 Cs 0.16129488952162 0.91129488952162 0.00000000000000 132.905 > 9 12 Cs 0.66129488952162 0.91129488952162 0.00000000000000 132.905 > 9 13 Cs 0.33870511047838 0.08870511047838 0.00000000000000 132.905 > 13 14 Cs 0.83870511047838 0.08870511047838 0.00000000000000 132.905 > 13 15 Cs 0.33870511047838 0.58870511047838 0.00000000000000 132.905 > 13 16 Cs 0.83870511047838 0.58870511047838 0.00000000000000 132.905 > 13 17 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 17 18 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 17 19 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 17 20 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 17 21 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 21 22 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 21 23 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 21 24 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 21 25 Cs 0.16129488952162 0.08870511047838 0.50000000000000 132.905 > 1 26 Cs 0.66129488952162 0.08870511047838 0.50000000000000 132.905 > 1 27 Cs 0.16129488952162 0.58870511047838 0.50000000000000 132.905 > 1 28 Cs 0.66129488952162 0.58870511047838 0.50000000000000 132.905 > 1 29 Cs 0.33870511047838 0.41129488952162 0.50000000000000 132.905 > 5 30 Cs 0.83870511047838 0.41129488952162 0.50000000000000 132.905 > 5 31 Cs 0.33870511047838 0.91129488952162 0.50000000000000 132.905 > 5 32 Cs 0.83870511047838 0.91129488952162 0.50000000000000 132.905 > 5 33 Cs 0.41129488952162 0.16129488952162 0.50000000000000 132.905 > 9 34 Cs 0.91129488952162 0.16129488952162 0.50000000000000 132.905 > 9 35 Cs 0.41129488952162 0.66129488952162 0.50000000000000 132.905 > 9 36 Cs 0.91129488952162 0.66129488952162 0.50000000000000 132.905 > 9 37 Cs 0.08870511047838 0.33870511047838 0.50000000000000 132.905 > 13 38 Cs 0.58870511047838 0.33870511047838 0.50000000000000 132.905 > 13 39 Cs 0.08870511047838 0.83870511047838 0.50000000000000 132.905 > 13 40 Cs 0.58870511047838 0.83870511047838 0.50000000000000 132.905 > 13 41 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 17 42 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 17 43 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 17 44 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 17 45 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 21 46 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 21 47 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 21 48 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 21 49 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 49 50 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 49 51 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 49 52 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 49 53 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 53 54 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 53 55 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 53 56 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 53 57 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 49 58 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 49 59 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 49 60 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 49 61 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 53 62 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 53 63 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 53 64 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 53 65 H 0.44099936518061 0.30900063481939 0.33133097912198 1.008 > 65 66 H 0.94099936518061 0.30900063481939 0.33133097912198 1.008 > 65 67 H 0.44099936518061 0.80900063481939 0.33133097912198 1.008 > 65 68 H 0.94099936518061 0.80900063481939 0.33133097912198 1.008 > 65 69 H 0.05900063481939 0.19099936518061 0.33133097912198 1.008 > 69 70 H 0.55900063481939 0.19099936518061 0.33133097912198 1.008 > 69 71 H 0.05900063481939 0.69099936518061 0.33133097912198 1.008 > 69 72 H 0.55900063481939 0.69099936518061 0.33133097912198 1.008 > 69 73 H 0.19099936518061 0.44099936518061 0.33133097912198 1.008 > 73 74 H 0.69099936518061 0.44099936518061 0.33133097912198 1.008 > 73 75 H 0.19099936518061 0.94099936518061 0.33133097912198 1.008 > 73 76 H 0.69099936518061 0.94099936518061 0.33133097912198 1.008 > 73 77 H 0.30900063481939 0.05900063481939 0.33133097912198 1.008 > 77 78 H 0.80900063481939 0.05900063481939 0.33133097912198 1.008 > 77 79 H 0.30900063481939 0.55900063481939 0.33133097912198 1.008 > 77 80 H 0.80900063481939 0.55900063481939 0.33133097912198 1.008 > 77 81 H 0.30900063481939 0.44099936518061 0.16866902087802 1.008 > 81 82 H 0.80900063481939 0.44099936518061 0.16866902087802 1.008 > 81 83 H 0.30900063481939 0.94099936518061 0.16866902087802 1.008 > 81 84 H 0.80900063481939 0.94099936518061 0.16866902087802 1.008 > 81 85 H 0.19099936518061 0.05900063481939 0.16866902087802 1.008 > 85 86 H 0.69099936518061 0.05900063481939 0.16866902087802 1.008 > 85 87 H 0.19099936518061 0.55900063481939 0.16866902087802 1.008 > 85 88 H 0.69099936518061 0.55900063481939 0.16866902087802 1.008 > 85 89 H 0.05900063481939 0.30900063481939 0.16866902087802 1.008 > 89 90 H 0.55900063481939 0.30900063481939 0.16866902087802 1.008 > 89 91 H 0.05900063481939 0.80900063481939 0.16866902087802 1.008 > 89 92 H 0.55900063481939 0.80900063481939 0.16866902087802 1.008 > 89 93 H 0.44099936518061 0.19099936518061 0.16866902087802 1.008 > 93 94 H 0.94099936518061 0.19099936518061 0.16866902087802 1.008 > 93 95 H 0.44099936518061 0.69099936518061 0.16866902087802 1.008 > 93 96 H 0.94099936518061 0.69099936518061 0.16866902087802 1.008 > 93 97 H 0.25000000000000 0.25000000000000 0.00000000000000 1.008 > 97 98 H 0.75000000000000 0.25000000000000 0.00000000000000 1.008 > 97 99 H 0.25000000000000 0.75000000000000 0.00000000000000 1.008 > 97 100 H 0.75000000000000 0.75000000000000 0.00000000000000 1.008 > 97 101 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 101 102 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 101 103 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 101 104 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 101 105 H 0.19099936518061 0.05900063481939 0.83133097912198 1.008 > 65 106 H 0.69099936518061 0.05900063481939 0.83133097912198 1.008 > 65 107 H 0.19099936518061 0.55900063481939 0.83133097912198 1.008 > 65 108 H 0.69099936518061 0.55900063481939 0.83133097912198 1.008 > 65 109 H 0.30900063481939 0.44099936518061 0.83133097912198 1.008 > 69 110 H 0.80900063481939 0.44099936518061 0.83133097912198 1.008 > 69 111 H 0.30900063481939 0.94099936518061 0.83133097912198 1.008 > 69 112 H 0.80900063481939 0.94099936518061 0.83133097912198 1.008 > 69 113 H 0.44099936518061 0.19099936518061 0.83133097912198 1.008 > 73 114 H 0.94099936518061 0.19099936518061 0.83133097912198 1.008 > 73 115 H 0.44099936518061 0.69099936518061 0.83133097912198 1.008 > 73 116 H 0.94099936518061 0.69099936518061 0.83133097912198 1.008 > 73 117 H 0.05900063481939 0.30900063481939 0.83133097912198 1.008 > 77 118 H 0.55900063481939 0.30900063481939 0.83133097912198 1.008 > 77 119 H 0.05900063481939 0.80900063481939 0.83133097912198 1.008 > 77 120 H 0.55900063481939 0.80900063481939 0.83133097912198 1.008 > 77 121 H 0.05900063481939 0.19099936518061 0.66866902087802 1.008 > 81 122 H 0.55900063481939 0.19099936518061 0.66866902087802 1.008 > 81 123 H 0.05900063481939 0.69099936518061 0.66866902087802 1.008 > 81 124 H 0.55900063481939 0.69099936518061 0.66866902087802 1.008 > 81 125 H 0.44099936518061 0.30900063481939 0.66866902087802 1.008 > 85 126 H 0.94099936518061 0.30900063481939 0.66866902087802 1.008 > 85 127 H 0.44099936518061 0.80900063481939 0.66866902087802 1.008 > 85 128 H 0.94099936518061 0.80900063481939 0.66866902087802 1.008 > 85 129 H 0.30900063481939 0.05900063481939 0.66866902087802 1.008 > 89 130 H 0.80900063481939 0.05900063481939 0.66866902087802 1.008 > 89 131 H 0.30900063481939 0.55900063481939 0.66866902087802 1.008 > 89 132 H 0.80900063481939 0.55900063481939 0.66866902087802 1.008 > 89 133 H 0.19099936518061 0.44099936518061 0.66866902087802 1.008 > 93 134 H 0.69099936518061 0.44099936518061 0.66866902087802 1.008 > 93 135 H 0.19099936518061 0.94099936518061 0.66866902087802 1.008 > 93 136 H 0.69099936518061 0.94099936518061 0.66866902087802 1.008 > 93 137 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 97 138 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 97 139 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 97 140 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 97 141 H 0.25000000000000 0.25000000000000 0.50000000000000 1.008 > 101 142 H 0.75000000000000 0.25000000000000 0.50000000000000 1.008 > 101 143 H 0.25000000000000 0.75000000000000 0.50000000000000 1.008 > 101 144 H 0.75000000000000 0.75000000000000 0.50000000000000 1.008 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5211856 0.0000000 0.0000000 0.0000000 3.5211856 0.0000000 0.0000000 0.0000000 3.6435875 -------------------------- Born effective charges -------------------------- 1 Cs 1.1095949 -0.0412466 0.0000000 -0.0412466 1.1095949 0.0000000 0.0000000 0.0000000 1.2322384 2 Cs 1.1095949 -0.0412466 0.0000000 -0.0412466 1.1095949 0.0000000 0.0000000 0.0000000 1.2322384 3 Cs 1.1095949 0.0412466 0.0000000 0.0412466 1.1095949 0.0000000 0.0000000 0.0000000 1.2322384 4 Cs 1.1095949 0.0412466 0.0000000 0.0412466 1.1095949 0.0000000 0.0000000 0.0000000 1.2322384 5 Cs 1.2438631 0.0000000 0.0000000 0.0000000 1.2438631 0.0000000 0.0000000 0.0000000 1.1538778 6 Cs 1.2438631 0.0000000 0.0000000 0.0000000 1.2438631 0.0000000 0.0000000 0.0000000 1.1538778 7 Zn 0.7416849 0.0000000 0.0000000 0.0000000 0.7416849 0.0000000 0.0000000 0.0000000 0.9251817 8 Zn 0.7416849 0.0000000 0.0000000 0.0000000 0.7416849 0.0000000 0.0000000 0.0000000 0.9251817 9 H -0.7779449 0.1348354 0.1554775 0.1348354 -0.7779449 -0.1554775 0.1567407 -0.1567407 -0.8541856 10 H -0.7779449 0.1348354 -0.1554775 0.1348354 -0.7779449 0.1554775 -0.1567407 0.1567407 -0.8541856 11 H -0.7779449 -0.1348354 0.1554775 -0.1348354 -0.7779449 0.1554775 0.1567407 0.1567407 -0.8541856 12 H -0.7779449 -0.1348354 -0.1554775 -0.1348354 -0.7779449 -0.1554775 -0.1567407 -0.1567407 -0.8541856 13 H -0.7779449 0.1348354 0.1554775 0.1348354 -0.7779449 -0.1554775 0.1567407 -0.1567407 -0.8541856 14 H -0.7779449 0.1348354 -0.1554775 0.1348354 -0.7779449 0.1554775 -0.1567407 0.1567407 -0.8541856 15 H -0.7779449 -0.1348354 0.1554775 -0.1348354 -0.7779449 0.1554775 0.1567407 0.1567407 -0.8541856 16 H -0.7779449 -0.1348354 -0.1554775 -0.1348354 -0.7779449 -0.1554775 -0.1567407 -0.1567407 -0.8541856 17 H -1.0929581 0.0748700 0.0000000 -0.0748700 -1.0929581 0.0000000 0.0000000 0.0000000 -1.1267938 18 H -1.0929581 -0.0748700 0.0000000 0.0748700 -1.0929581 0.0000000 0.0000000 0.0000000 -1.1267938 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyz) 0.00000000 (xyz) 0.00000000 (xzy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 6 24 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 4 4 0 ] 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: 0.57, Number of G-points: 299, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 42 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 0.626 ( 0.000 0.000 0.000) 0.000 0.626 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.622 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.758 ( 0.000 0.000 0.000) 0.000 1.775 ( 0.000 0.000 0.000) 0.000 1.815 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 9.393 ( 0.000 0.000 0.000) 0.000 9.393 ( 0.000 0.000 0.000) 0.000 9.777 ( 0.000 0.000 0.000) 0.000 9.878 ( 0.000 0.000 0.000) 0.000 9.977 ( 0.000 0.000 0.000) 0.000 9.977 ( 0.000 0.000 0.000) 0.000 15.763 ( 0.000 0.000 0.000) 0.000 17.054 ( 0.000 0.000 0.000) 0.000 17.194 ( 0.000 0.000 0.000) 0.000 17.194 ( 0.000 0.000 0.000) 0.000 17.887 ( 0.000 0.000 0.000) 0.000 18.004 ( 0.000 0.000 0.000) 0.000 18.004 ( 0.000 0.000 0.000) 0.000 18.601 ( 0.000 0.000 0.000) 0.000 18.601 ( 0.000 0.000 0.000) 0.000 19.295 ( 0.000 0.000 0.000) 0.000 19.492 ( 0.000 0.000 0.000) 0.000 19.813 ( 0.000 0.000 0.000) 0.000 20.380 ( 0.000 0.000 0.000) 0.000 20.851 ( 0.000 0.000 0.000) 0.000 20.851 ( 0.000 0.000 0.000) 0.000 21.423 ( 0.000 0.000 0.000) 0.000 42.892 ( 0.000 0.000 0.000) 0.000 42.892 ( 0.000 0.000 0.000) 0.000 42.905 ( 0.000 0.000 0.000) 0.000 42.905 ( 0.000 0.000 0.000) 0.000 43.029 ( 0.000 0.000 0.000) 0.000 43.165 ( 0.000 0.000 0.000) 0.000 45.130 ( 0.000 0.000 0.000) 0.000 45.183 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -0.000 -2.417 -1.350) 2.768 0.796 ( 0.000 2.417 1.350) 2.768 0.941 ( -0.000 -1.983 -0.733) 2.115 0.941 ( 0.000 1.983 0.733) 2.115 1.207 ( 0.000 1.792 -1.561) 2.376 1.207 ( -0.000 -1.792 1.561) 2.376 1.341 ( 0.000 -1.329 -2.497) 2.829 1.341 ( -0.000 1.329 2.497) 2.829 1.459 ( -0.000 -1.880 -0.359) 1.914 1.459 ( 0.000 1.880 0.359) 1.914 1.702 ( -0.000 -6.596 -3.008) 7.249 1.702 ( 0.000 6.596 3.008) 7.249 1.776 ( -0.000 -2.096 -1.283) 2.457 1.776 ( 0.000 2.096 1.283) 2.457 1.833 ( 0.000 -1.181 -2.466) 2.735 1.833 ( -0.000 1.181 2.466) 2.735 2.191 ( -0.000 -2.127 -0.293) 2.147 2.191 ( 0.000 2.127 0.293) 2.147 2.757 ( 0.000 1.000 -1.197) 1.560 2.757 ( -0.000 -1.000 1.197) 1.560 2.900 ( 0.000 -0.422 -5.571) 5.587 2.900 ( -0.000 0.422 5.571) 5.587 3.283 ( 0.000 2.531 -3.256) 4.124 3.283 ( -0.000 -2.531 3.256) 4.124 9.792 ( -0.000 -7.110 2.501) 7.537 9.792 ( 0.000 7.110 -2.501) 7.537 9.842 ( -0.000 -7.969 2.849) 8.462 9.842 ( 0.000 7.969 -2.849) 8.462 10.082 ( -0.000 -1.727 0.196) 1.738 10.082 ( 0.000 1.727 -0.196) 1.738 17.449 ( 0.000 0.586 -7.524) 7.547 17.449 ( -0.000 -0.586 7.524) 7.547 17.826 ( 0.000 -5.641 -40.124) 40.518 17.826 ( -0.000 5.641 40.124) 40.518 18.182 ( -0.000 -10.851 -6.431) 12.614 18.182 ( 0.000 10.851 6.431) 12.614 18.742 ( 0.000 -7.010 -22.171) 23.252 18.742 ( -0.000 7.010 22.171) 23.252 19.419 ( -0.000 -29.181 9.107) 30.569 19.419 ( 0.000 29.181 -9.107) 30.569 19.895 ( -0.000 -0.775 0.418) 0.880 19.895 ( 0.000 0.775 -0.418) 0.880 20.279 ( 0.000 6.925 -4.831) 8.444 20.279 ( -0.000 -6.925 4.831) 8.444 21.189 ( 0.000 -2.412 -5.439) 5.950 21.189 ( -0.000 2.412 5.439) 5.950 42.841 ( 0.000 0.934 -1.090) 1.436 42.841 ( -0.000 -0.934 1.090) 1.436 43.220 ( 0.000 -0.338 -1.083) 1.135 43.220 ( -0.000 0.338 1.083) 1.135 43.513 ( -0.000 -10.880 1.280) 10.955 43.513 ( 0.000 10.880 -1.280) 10.955 45.243 ( 0.000 1.766 -2.119) 2.758 45.243 ( -0.000 -1.766 2.119) 2.758 ======================= Grid point 3 (3/42) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 4.017 -2.686 -6.742) 8.295 0.853 ( 1.568 -5.524 -6.031) 8.327 0.873 ( 2.316 0.260 -3.607) 4.295 0.945 ( 1.124 -2.221 -4.629) 5.256 1.212 ( 1.166 0.768 1.658) 2.167 1.261 ( 0.758 0.794 -0.860) 1.394 1.293 ( -1.640 -0.564 -0.042) 1.735 1.340 ( -0.281 -0.932 1.068) 1.445 1.456 ( 2.264 -1.937 -1.738) 3.449 1.517 ( 2.684 -0.985 -0.828) 2.976 1.584 ( 4.336 -3.117 -3.887) 6.605 1.692 ( -0.916 -1.665 -1.031) 2.162 1.729 ( -1.941 -0.438 0.550) 2.065 1.748 ( -4.642 -1.153 -0.723) 4.837 1.834 ( -0.799 1.401 -2.165) 2.700 1.966 ( 1.643 5.348 -0.549) 5.622 2.157 ( 1.969 -2.400 -1.341) 3.381 2.199 ( -2.516 1.188 2.127) 3.502 2.726 ( -0.676 -0.695 2.148) 2.357 2.761 ( -1.068 0.821 -1.418) 1.956 2.891 ( 2.157 -2.254 -2.858) 4.231 2.898 ( 2.351 -2.721 5.391) 6.480 3.260 ( -0.128 0.005 3.183) 3.186 3.352 ( -2.010 4.886 -2.569) 5.875 9.425 ( -6.034 -6.170 4.845) 9.897 9.784 ( -8.619 7.990 -5.825) 13.117 9.865 ( 11.223 -9.456 1.142) 14.719 10.033 ( 1.445 -2.328 -1.801) 3.279 10.052 ( 1.945 -1.949 -2.445) 3.682 10.221 ( 6.480 2.367 -3.941) 7.945 17.442 ( 1.123 -0.308 -1.414) 1.832 17.468 ( 1.387 -0.580 -9.010) 9.135 17.690 ( -7.223 -7.824 -24.445) 26.664 17.886 ( -4.605 -6.289 -23.439) 24.701 17.939 ( -2.446 6.139 43.454) 43.954 18.144 ( -11.189 -6.745 -6.826) 14.741 18.324 ( -6.212 5.029 0.972) 8.052 18.723 ( -9.235 7.463 19.344) 22.698 19.168 ( 21.500 -20.874 -0.032) 29.966 19.733 ( -3.557 4.710 -2.399) 6.371 19.770 ( -1.062 -0.056 -0.501) 1.175 19.884 ( -9.417 9.710 -5.120) 14.463 20.258 ( 4.422 -4.598 -3.756) 7.403 20.660 ( 1.704 7.701 7.581) 10.940 21.179 ( 4.322 -4.390 0.394) 6.173 21.410 ( 10.500 4.195 -0.778) 11.334 42.797 ( -0.959 -1.384 1.610) 2.330 42.846 ( -0.239 0.216 -1.170) 1.213 43.210 ( 1.124 -1.676 0.407) 2.058 43.240 ( 2.555 -0.849 -4.311) 5.083 43.327 ( 0.013 -5.954 -1.085) 6.052 43.707 ( -5.582 11.576 -1.719) 12.966 45.215 ( 0.604 -1.367 0.842) 1.715 45.276 ( -0.268 1.345 -3.603) 3.855 ======================= Grid point 4 (4/42) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 8.507 8.507 0.000) 12.031 0.459 ( 10.476 10.476 0.000) 14.816 0.715 ( 3.539 3.539 0.000) 5.005 0.718 ( 3.998 3.998 0.000) 5.654 0.749 ( 16.906 16.906 0.000) 23.908 1.188 ( 0.449 0.449 0.000) 0.635 1.291 ( 1.075 1.075 0.000) 1.521 1.341 ( -0.605 -0.605 0.000) 0.855 1.341 ( -0.933 -0.933 0.000) 1.320 1.621 ( -0.245 -0.245 0.000) 0.346 1.638 ( 3.636 3.636 0.000) 5.142 1.679 ( -0.533 -0.533 0.000) 0.753 1.712 ( -1.507 -1.507 0.000) 2.132 1.742 ( -0.121 -0.121 0.000) 0.171 1.750 ( -0.129 -0.129 0.000) 0.182 1.766 ( -0.454 -0.454 0.000) 0.642 2.010 ( 5.220 5.220 0.000) 7.382 2.334 ( -1.997 -1.997 0.000) 2.824 2.767 ( -1.370 -1.370 0.000) 1.937 2.776 ( 0.211 0.211 0.000) 0.299 2.812 ( 0.657 0.657 0.000) 0.929 3.129 ( 0.346 0.346 0.000) 0.490 3.221 ( -1.426 -1.426 0.000) 2.017 3.343 ( -0.453 -0.453 0.000) 0.641 9.445 ( 2.248 2.248 0.000) 3.179 9.657 ( 11.441 11.441 0.000) 16.180 9.800 ( -8.194 -8.194 0.000) 11.587 9.873 ( 4.193 4.193 0.000) 5.929 9.941 ( 2.650 2.650 0.000) 3.748 10.052 ( 3.199 3.199 0.000) 4.523 15.855 ( 3.967 3.967 0.000) 5.610 17.123 ( 3.031 3.031 0.000) 4.287 17.296 ( 3.732 3.732 0.000) 5.278 17.515 ( -0.425 -0.425 0.000) 0.601 18.016 ( 0.238 0.238 0.000) 0.337 18.471 ( -5.164 -5.164 0.000) 7.303 18.584 ( -0.945 -0.945 0.000) 1.337 18.756 ( 28.623 28.623 0.000) 40.480 19.409 ( 5.149 5.149 0.000) 7.281 19.572 ( 2.993 2.993 0.000) 4.233 19.803 ( -0.709 -0.709 0.000) 1.002 20.167 ( -30.764 -30.764 0.000) 43.506 20.239 ( -4.204 -4.204 0.000) 5.946 21.000 ( 10.734 10.734 0.000) 15.180 21.390 ( -1.483 -1.483 0.000) 2.098 21.746 ( -1.929 -1.929 0.000) 2.729 42.847 ( -1.624 -1.624 0.000) 2.297 42.911 ( 0.231 0.231 0.000) 0.326 42.923 ( 1.382 1.382 0.000) 1.954 43.066 ( 1.331 1.331 0.000) 1.882 43.213 ( 2.343 2.343 0.000) 3.313 43.845 ( -0.720 -0.720 0.000) 1.018 45.180 ( 2.250 2.250 0.000) 3.182 45.181 ( -0.065 -0.065 0.000) 0.092 ======================= Grid point 5 (5/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 6.443 6.443 0.000) 9.111 0.848 ( 6.815 6.815 0.000) 9.638 0.856 ( 3.905 3.905 0.000) 5.523 0.915 ( 5.039 5.039 0.000) 7.126 1.204 ( 0.037 0.037 0.000) 0.053 1.251 ( 4.487 4.487 0.000) 6.346 1.269 ( -2.585 -2.585 0.000) 3.656 1.297 ( -1.838 -1.838 0.000) 2.600 1.472 ( 8.792 8.792 0.000) 12.433 1.582 ( -1.800 -1.800 0.000) 2.546 1.648 ( -0.945 -0.945 0.000) 1.336 1.669 ( 0.326 0.326 0.000) 0.461 1.681 ( -2.980 -2.980 0.000) 4.214 1.702 ( -0.321 -0.321 0.000) 0.454 1.772 ( 1.103 1.103 0.000) 1.559 1.843 ( 3.806 3.806 0.000) 5.382 2.135 ( -0.009 -0.009 0.000) 0.012 2.278 ( -0.289 -0.289 0.000) 0.408 2.698 ( -1.693 -1.693 0.000) 2.394 2.779 ( -0.055 -0.055 0.000) 0.078 2.844 ( 0.746 0.746 0.000) 1.055 3.144 ( 0.322 0.322 0.000) 0.456 3.154 ( -1.424 -1.424 0.000) 2.014 3.331 ( -0.126 -0.126 0.000) 0.179 9.381 ( -10.156 -10.156 0.000) 14.362 9.545 ( 2.088 2.088 0.000) 2.953 10.051 ( 2.112 2.112 0.000) 2.987 10.064 ( 4.177 4.177 0.000) 5.908 10.182 ( 11.554 11.554 0.000) 16.340 10.192 ( 2.900 2.900 0.000) 4.102 16.032 ( 3.758 3.758 0.000) 5.315 17.266 ( 3.271 3.271 0.000) 4.626 17.393 ( 0.413 0.413 0.000) 0.585 17.599 ( 2.965 2.965 0.000) 4.194 17.979 ( -3.486 -3.486 0.000) 4.930 18.264 ( -4.043 -4.043 0.000) 5.718 18.523 ( -1.717 -1.717 0.000) 2.428 18.635 ( -33.922 -33.922 0.000) 47.973 19.661 ( 5.890 5.890 0.000) 8.330 19.662 ( 6.936 6.936 0.000) 9.809 19.681 ( 1.886 1.886 0.000) 2.667 19.804 ( -0.035 -0.035 0.000) 0.049 20.289 ( 11.425 11.425 0.000) 16.157 21.316 ( -1.768 -1.768 0.000) 2.501 21.421 ( 8.065 8.065 0.000) 11.405 21.615 ( -4.031 -4.031 0.000) 5.701 42.785 ( -1.195 -1.195 0.000) 1.689 42.917 ( 0.045 0.045 0.000) 0.064 42.988 ( 1.436 1.436 0.000) 2.030 43.115 ( 0.907 0.907 0.000) 1.283 43.355 ( 4.343 4.343 0.000) 6.142 43.753 ( -3.682 -3.682 0.000) 5.207 45.178 ( -0.071 -0.071 0.000) 0.100 45.284 ( 2.251 2.251 0.000) 3.184 ======================= Grid point 9 (6/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 0.000 0.000 0.000) 0.000 0.910 ( 0.000 0.000 0.000) 0.000 1.079 ( -0.000 -0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.154 ( -0.000 -0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.203 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 1.754 ( -0.000 -0.000 0.000) 0.000 1.935 ( -0.000 -0.000 0.000) 0.000 1.978 ( -0.000 -0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.777 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 9.136 ( 0.000 0.000 0.000) 0.000 9.592 ( 0.000 0.000 0.000) 0.000 10.095 ( 0.000 0.000 0.000) 0.000 10.160 ( 0.000 0.000 0.000) 0.000 10.256 ( 0.000 0.000 0.000) 0.000 10.448 ( 0.000 0.000 0.000) 0.000 16.117 ( 0.000 0.000 0.000) 0.000 17.344 ( 0.000 0.000 0.000) 0.000 17.376 ( 0.000 0.000 0.000) 0.000 17.616 ( 0.000 0.000 0.000) 0.000 17.672 ( 0.000 0.000 0.000) 0.000 18.105 ( 0.000 0.000 0.000) 0.000 18.174 ( 0.000 0.000 0.000) 0.000 18.479 ( 0.000 0.000 0.000) 0.000 19.694 ( 0.000 0.000 0.000) 0.000 19.720 ( 0.000 0.000 0.000) 0.000 19.801 ( 0.000 0.000 0.000) 0.000 19.806 ( 0.000 0.000 0.000) 0.000 20.670 ( 0.000 0.000 0.000) 0.000 21.273 ( 0.000 0.000 0.000) 0.000 21.474 ( 0.000 0.000 0.000) 0.000 21.616 ( 0.000 0.000 0.000) 0.000 42.759 ( 0.000 0.000 0.000) 0.000 42.917 ( 0.000 0.000 0.000) 0.000 43.021 ( 0.000 0.000 0.000) 0.000 43.135 ( 0.000 0.000 0.000) 0.000 43.529 ( 0.000 0.000 0.000) 0.000 43.590 ( -0.000 -0.000 0.000) 0.000 45.177 ( 0.000 0.000 0.000) 0.000 45.335 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 15 (7/42) ======================= q-point: (-0.21 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( -0.000 -8.241 -10.498) 13.346 0.471 ( -0.000 -10.745 -10.361) 14.927 0.733 ( 0.000 -2.403 -4.844) 5.407 0.737 ( 0.000 -4.923 -7.937) 9.340 0.792 ( 0.000 -13.356 -18.552) 22.859 1.197 ( -0.000 -1.086 -0.527) 1.207 1.223 ( -0.000 -2.088 1.643) 2.657 1.357 ( 0.000 1.004 -0.499) 1.121 1.371 ( 0.000 0.400 -0.802) 0.896 1.509 ( -0.000 -1.981 4.836) 5.226 1.640 ( 0.000 -0.777 -1.311) 1.524 1.651 ( 0.000 4.706 0.857) 4.783 1.734 ( -0.000 -1.172 0.656) 1.343 1.772 ( -0.000 -1.296 -1.026) 1.653 1.794 ( 0.000 -0.138 -2.586) 2.590 1.889 ( 0.000 -0.770 -6.957) 7.000 1.964 ( -0.000 -5.352 -3.813) 6.572 2.334 ( 0.000 2.920 1.989) 3.533 2.758 ( -0.000 -0.377 1.378) 1.428 2.787 ( 0.000 0.706 0.093) 0.712 2.802 ( -0.000 -0.536 -0.375) 0.654 2.884 ( -0.000 -7.924 7.286) 10.764 3.327 ( -0.000 0.619 1.997) 2.091 3.470 ( 0.000 9.955 -5.686) 11.465 9.457 ( -0.000 -7.062 1.554) 7.230 9.462 ( -0.000 -7.481 1.283) 7.590 9.867 ( -0.000 -4.041 -3.667) 5.457 9.928 ( 0.000 -0.647 -2.204) 2.297 10.004 ( 0.000 2.706 -4.600) 5.337 10.016 ( 0.000 1.005 -5.142) 5.239 16.681 ( 0.000 11.190 -57.143) 58.229 17.227 ( 0.000 -1.307 -9.347) 9.438 17.301 ( -0.000 -6.430 -2.737) 6.988 17.752 ( 0.000 1.361 -0.313) 1.396 17.945 ( 0.000 -5.895 -8.011) 9.946 18.357 ( -0.000 -25.307 4.529) 25.709 18.531 ( 0.000 5.755 2.967) 6.475 18.558 ( 0.000 3.437 1.061) 3.597 19.129 ( -0.000 -5.804 21.782) 22.542 19.577 ( -0.000 -4.945 -2.927) 5.747 19.798 ( -0.000 0.110 1.049) 1.055 20.251 ( 0.000 11.012 0.617) 11.029 20.719 ( 0.000 9.235 -6.663) 11.387 20.819 ( 0.000 8.054 1.398) 8.174 21.146 ( -0.000 -1.731 17.868) 17.952 21.395 ( -0.000 -8.127 15.060) 17.113 42.827 ( -0.000 -1.062 2.875) 3.064 42.845 ( -0.000 -0.908 2.139) 2.324 43.038 ( 0.000 -1.740 -6.553) 6.780 43.085 ( -0.000 -4.381 -3.629) 5.689 43.216 ( -0.000 -4.308 0.149) 4.311 43.950 ( 0.000 13.492 -6.927) 15.167 45.163 ( -0.000 -1.921 -0.701) 2.045 45.219 ( 0.000 0.320 -3.293) 3.309 ======================= Grid point 16 (8/42) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 0.000 9.999 2.183) 10.235 0.708 ( 0.000 11.116 5.249) 12.293 0.795 ( 0.000 3.333 0.674) 3.401 0.832 ( 0.000 4.845 4.463) 6.587 1.102 ( 0.000 12.766 12.912) 18.157 1.224 ( 0.000 1.354 -0.491) 1.440 1.251 ( 0.000 0.583 -1.664) 1.763 1.346 ( -0.000 0.150 0.905) 0.918 1.374 ( 0.000 2.062 1.847) 2.768 1.510 ( 0.000 -2.146 -3.817) 4.379 1.568 ( -0.000 -2.779 -1.261) 3.052 1.684 ( 0.000 3.267 0.190) 3.273 1.764 ( 0.000 0.715 0.005) 0.715 1.783 ( -0.000 -0.010 2.545) 2.545 1.804 ( 0.000 1.098 0.234) 1.123 1.902 ( -0.000 0.328 4.493) 4.505 2.082 ( 0.000 5.441 1.893) 5.761 2.257 ( -0.000 -4.141 -1.707) 4.479 2.765 ( -0.000 -1.311 0.320) 1.349 2.768 ( 0.000 0.539 -1.207) 1.322 2.811 ( -0.000 0.215 1.732) 1.745 3.003 ( 0.000 3.312 -6.822) 7.584 3.297 ( -0.000 -6.525 5.282) 8.395 3.317 ( 0.000 -0.084 -1.913) 1.915 9.651 ( 0.000 10.870 -2.571) 11.170 9.666 ( 0.000 11.439 -1.693) 11.563 9.884 ( -0.000 -5.116 1.933) 5.469 9.910 ( -0.000 -5.328 4.285) 6.837 9.976 ( 0.000 4.722 2.318) 5.260 10.030 ( -0.000 2.084 3.472) 4.049 16.602 ( -0.000 2.164 54.242) 54.285 17.278 ( -0.000 3.333 8.130) 8.787 17.447 ( 0.000 7.243 -0.556) 7.264 17.838 ( 0.000 8.813 3.168) 9.366 18.207 ( 0.000 15.696 6.239) 16.890 18.390 ( -0.000 -7.430 -5.422) 9.198 18.459 ( -0.000 -6.057 -2.545) 6.570 18.978 ( 0.000 32.839 -8.238) 33.857 19.245 ( 0.000 4.570 -18.514) 19.069 19.719 ( 0.000 8.053 3.255) 8.686 19.777 ( -0.000 -6.572 0.393) 6.584 19.928 ( -0.000 -15.630 1.675) 15.719 20.478 ( -0.000 -13.483 3.196) 13.857 20.597 ( -0.000 -12.465 -6.854) 14.225 21.180 ( 0.000 1.651 -11.579) 11.696 21.427 ( 0.000 -2.038 -12.106) 12.276 42.844 ( -0.000 -0.720 0.021) 0.720 42.854 ( 0.000 1.306 -2.668) 2.970 43.088 ( -0.000 2.955 6.189) 6.858 43.154 ( -0.000 2.244 3.885) 4.487 43.349 ( 0.000 8.488 -1.602) 8.638 43.713 ( -0.000 -9.731 1.637) 9.868 45.210 ( -0.000 -0.409 2.551) 2.583 45.216 ( 0.000 3.061 -0.346) 3.081 ======================= Grid point 17 (9/42) ======================= q-point: ( 0.29 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 1.293 7.066 -0.967) 7.248 0.881 ( 1.947 2.332 -2.118) 3.703 0.920 ( 2.163 6.364 1.356) 6.857 0.957 ( 2.330 4.970 0.354) 5.500 1.213 ( -0.045 -1.518 -0.373) 1.564 1.242 ( -0.409 0.292 -1.862) 1.929 1.277 ( -0.304 0.675 2.186) 2.308 1.370 ( 0.550 1.386 1.385) 2.035 1.422 ( 0.662 -2.397 1.893) 3.126 1.494 ( 3.666 -2.923 0.717) 4.744 1.666 ( 2.322 8.750 1.679) 9.207 1.715 ( -2.476 0.824 0.930) 2.771 1.740 ( -1.229 -0.965 0.387) 1.610 1.755 ( -2.305 1.538 -0.722) 2.864 1.799 ( -1.195 2.635 -1.076) 3.087 1.907 ( 1.258 -1.185 -0.777) 1.895 2.164 ( -1.224 1.092 0.895) 1.869 2.196 ( 1.393 -2.197 -0.251) 2.614 2.710 ( -1.588 -1.420 1.210) 2.450 2.778 ( -0.347 0.686 -1.321) 1.528 2.837 ( 2.323 -0.829 2.954) 3.849 3.028 ( 1.201 -2.057 -4.608) 5.187 3.203 ( -0.303 -1.641 3.603) 3.971 3.330 ( -0.443 1.686 -1.676) 2.418 9.480 ( -11.885 -8.491 4.109) 15.173 9.702 ( -7.974 9.888 -4.264) 13.399 9.993 ( 9.125 -3.922 0.623) 9.952 10.064 ( 4.056 2.558 -1.123) 4.925 10.087 ( 3.495 -0.880 2.287) 4.268 10.156 ( 8.832 8.311 -0.988) 12.168 16.702 ( -0.310 5.918 50.415) 50.762 17.364 ( 0.540 3.673 3.686) 5.232 17.600 ( 0.438 5.461 -5.575) 7.817 17.963 ( -11.002 12.559 5.205) 17.489 18.203 ( -4.313 -3.433 -3.065) 6.307 18.262 ( -13.695 3.842 -2.588) 14.457 18.276 ( -6.182 -4.456 -4.316) 8.758 18.754 ( -28.020 -24.456 -2.919) 37.306 19.488 ( 9.286 -1.332 -5.059) 10.658 19.622 ( 2.867 10.031 -5.327) 11.714 19.806 ( -2.541 -1.674 1.301) 3.309 19.823 ( -2.763 2.748 0.293) 3.908 20.338 ( 9.375 11.631 1.650) 15.029 20.768 ( 18.932 -14.014 -15.728) 28.323 21.252 ( 4.065 -0.255 -3.226) 5.196 21.438 ( 5.342 -0.064 -7.147) 8.922 42.800 ( -1.425 -1.320 0.984) 2.178 42.879 ( 0.065 0.829 -3.118) 3.227 43.144 ( -0.403 2.264 5.516) 5.976 43.199 ( 0.732 1.018 4.672) 4.837 43.450 ( -3.327 4.263 -1.382) 5.582 43.615 ( 0.794 -0.808 -5.217) 5.339 45.202 ( -0.127 -0.226 1.599) 1.619 45.291 ( 0.633 2.815 -1.770) 3.385 ======================= Grid point 19 (10/42) ======================= q-point: (-0.21 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 8.873 3.031 -4.268) 10.302 0.736 ( 10.015 3.870 -4.051) 11.476 0.825 ( 2.899 2.746 -1.332) 4.209 0.857 ( 4.788 2.132 -3.409) 6.252 1.187 ( 7.232 5.706 -7.588) 11.935 1.223 ( 1.287 0.294 -0.770) 1.528 1.285 ( -0.713 1.908 0.906) 2.229 1.341 ( 0.896 -0.155 -1.135) 1.454 1.366 ( 4.951 0.927 -1.977) 5.411 1.545 ( -2.130 3.052 3.022) 4.794 1.594 ( -2.723 2.371 1.431) 3.884 1.669 ( 2.927 -1.703 0.164) 3.390 1.738 ( 0.443 -3.070 0.147) 3.106 1.747 ( 2.094 -3.606 0.558) 4.207 1.777 ( -1.348 -0.743 -3.147) 3.503 1.908 ( 0.947 0.808 -5.075) 5.226 2.120 ( 3.245 2.437 -1.568) 4.350 2.251 ( -2.982 -0.495 2.383) 3.849 2.740 ( -1.421 -1.661 -0.584) 2.263 2.765 ( 0.456 -0.285 1.470) 1.565 2.839 ( 0.526 1.869 -1.847) 2.680 3.023 ( 2.326 1.714 6.226) 6.863 3.275 ( -5.019 -1.911 -4.819) 7.215 3.315 ( -0.029 -0.164 1.891) 1.899 9.517 ( 7.363 -4.040 3.499) 9.098 9.668 ( -9.163 -11.499 -4.472) 15.368 9.897 ( 11.839 12.644 1.490) 17.385 10.001 ( 4.944 2.611 -1.726) 5.851 10.006 ( 2.272 2.811 -0.853) 3.713 10.132 ( -0.928 6.793 -4.161) 8.020 16.603 ( 2.827 0.358 -52.968) 53.045 17.298 ( 2.440 1.877 -7.945) 8.521 17.460 ( 7.210 0.592 -0.186) 7.237 17.675 ( 12.245 -12.242 -3.846) 17.737 18.074 ( 5.479 -5.916 -1.795) 8.261 18.339 ( -6.230 -4.204 2.039) 7.787 18.439 ( -6.015 -2.199 8.733) 10.830 19.224 ( -10.314 -11.975 19.241) 24.900 19.269 ( 23.619 19.422 6.444) 31.251 19.611 ( -16.546 -11.338 -7.665) 21.473 19.727 ( 4.885 -0.709 -3.400) 5.994 19.820 ( -0.411 -2.636 -0.727) 2.765 20.202 ( 0.114 -1.562 -1.608) 2.245 20.993 ( -7.003 10.769 17.478) 21.691 21.210 ( 5.022 6.169 3.866) 8.845 21.507 ( -4.900 5.235 8.859) 11.398 42.826 ( -1.062 -1.303 -0.791) 1.857 42.849 ( 1.646 -0.665 3.521) 3.943 43.094 ( 2.365 0.754 -7.433) 7.837 43.172 ( 1.779 1.330 -4.721) 5.218 43.314 ( 5.916 -1.531 -0.093) 6.111 43.729 ( -7.207 -0.008 2.886) 7.764 45.209 ( -0.370 -0.183 -2.517) 2.550 45.232 ( 2.747 1.402 0.704) 3.164 ======================= Grid point 20 (11/42) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -1.426 1.426 -0.588) 2.101 0.931 ( 0.233 -0.233 -0.782) 0.848 1.010 ( 1.745 -1.745 -4.606) 5.225 1.099 ( 0.867 -0.867 -6.123) 6.245 1.168 ( -2.586 2.586 3.230) 4.879 1.203 ( -1.115 1.115 -1.264) 2.021 1.292 ( -1.047 1.047 2.650) 3.036 1.343 ( 3.832 -3.832 -0.976) 5.506 1.441 ( -1.652 1.652 5.923) 6.367 1.505 ( 3.472 -3.472 1.370) 5.098 1.655 ( -2.397 2.397 -0.129) 3.393 1.686 ( -1.751 1.751 -0.356) 2.502 1.701 ( -0.400 0.400 0.250) 0.619 1.804 ( -1.402 1.402 -4.255) 4.694 1.888 ( 2.512 -2.512 -2.418) 4.298 2.012 ( -1.671 1.671 -1.197) 2.650 2.059 ( -2.140 2.140 3.192) 4.398 2.198 ( 1.831 -1.831 -0.098) 2.591 2.673 ( 0.035 -0.035 1.726) 1.726 2.781 ( -0.851 0.851 -1.724) 2.103 2.855 ( 2.080 -2.080 3.322) 4.438 3.011 ( 3.017 -3.017 -2.926) 5.174 3.191 ( -0.170 0.170 2.800) 2.810 3.348 ( -1.901 1.901 -1.345) 3.006 9.234 ( -1.313 1.313 4.840) 5.184 9.723 ( -8.416 8.416 -5.301) 13.029 10.073 ( 9.477 -9.477 1.408) 13.476 10.083 ( 0.890 -0.890 -0.375) 1.314 10.122 ( 1.190 -1.190 -0.962) 1.938 10.378 ( 1.529 -1.529 -2.541) 3.337 16.769 ( -3.222 3.222 49.724) 49.932 17.422 ( -1.788 1.788 1.797) 3.102 17.571 ( 0.332 -0.332 -2.014) 2.068 17.794 ( -6.162 6.162 -10.936) 13.983 18.056 ( -14.923 14.923 -0.210) 21.105 18.161 ( -3.549 3.549 -0.205) 5.024 18.165 ( -7.312 7.312 3.046) 10.780 18.363 ( 2.036 -2.036 -5.472) 6.183 19.588 ( 6.829 -6.829 -5.085) 10.914 19.699 ( -0.239 0.239 1.774) 1.806 19.777 ( 0.555 -0.555 -0.505) 0.933 19.815 ( -2.973 2.973 -1.628) 4.509 20.634 ( -2.021 2.021 -4.149) 5.038 20.772 ( 15.808 -15.808 -18.318) 28.902 21.264 ( 3.333 -3.333 -1.425) 4.924 21.575 ( 0.896 -0.896 -1.534) 1.989 42.765 ( 0.060 -0.060 0.629) 0.635 42.888 ( -0.398 0.398 -3.543) 3.588 43.163 ( -0.772 0.772 5.068) 5.184 43.216 ( -0.440 0.440 5.974) 6.006 43.457 ( 2.870 -2.870 -5.462) 6.805 43.623 ( -7.192 7.192 -3.990) 10.926 45.198 ( -0.047 0.047 1.155) 1.157 45.331 ( -0.999 0.999 -2.507) 2.877 ======================= Grid point 22 (12/42) ======================= q-point: (-0.21 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 4.688 1.664 -2.440) 5.541 0.922 ( 1.130 1.675 -1.489) 2.510 0.995 ( 3.565 4.114 1.339) 5.606 1.021 ( 6.182 4.019 0.916) 7.430 1.186 ( -3.064 -2.322 1.032) 3.981 1.217 ( -1.985 -3.148 1.466) 4.000 1.260 ( 1.503 -0.378 -3.672) 3.986 1.393 ( 1.894 1.555 -4.142) 4.813 1.454 ( -5.188 2.209 0.636) 5.674 1.580 ( -3.506 4.370 0.125) 5.604 1.622 ( 1.739 -4.396 0.571) 4.762 1.643 ( 0.512 -4.820 0.946) 4.938 1.715 ( -0.590 -0.320 -1.082) 1.273 1.741 ( 4.276 -1.919 2.214) 5.183 1.841 ( 8.202 6.191 -2.202) 10.509 1.944 ( -0.378 1.981 -0.715) 2.139 2.114 ( -3.003 -3.795 -1.507) 5.068 2.226 ( -0.898 1.211 2.689) 3.083 2.683 ( -0.871 -0.899 -1.448) 1.914 2.765 ( 0.567 -0.712 1.668) 1.900 2.882 ( -0.435 1.710 -3.146) 3.607 3.061 ( -1.322 1.627 3.980) 4.499 3.194 ( -0.806 -0.517 -3.223) 3.362 3.318 ( 0.861 -0.620 1.709) 2.011 9.278 ( -5.312 -7.027 -5.533) 10.403 9.571 ( 5.878 -4.385 5.498) 9.166 10.086 ( 0.631 1.780 -0.463) 1.945 10.123 ( 1.315 2.409 0.610) 2.812 10.217 ( -3.912 5.971 -2.395) 7.530 10.338 ( 5.479 7.102 2.437) 9.295 16.696 ( 3.619 -0.192 -49.942) 50.074 17.376 ( 2.157 0.531 -3.695) 4.312 17.599 ( 11.570 -6.486 1.354) 13.333 17.622 ( 3.646 -10.869 -0.936) 11.502 17.834 ( -7.434 -20.976 4.028) 22.616 18.137 ( -2.539 -4.884 3.125) 6.330 18.173 ( -2.689 -1.810 1.466) 3.557 18.443 ( -5.637 -3.748 7.020) 9.752 19.666 ( 0.778 6.020 1.216) 6.190 19.685 ( -0.684 2.572 0.963) 2.830 19.781 ( 1.612 0.125 -0.266) 1.638 19.797 ( -0.205 0.129 0.418) 0.483 20.519 ( 9.071 7.090 2.410) 11.763 20.967 ( -4.347 2.148 24.150) 24.632 21.416 ( -8.812 8.330 -1.963) 12.284 21.537 ( 3.612 3.969 3.018) 6.157 42.776 ( -0.863 -0.842 -0.897) 1.503 42.863 ( 1.551 -1.213 3.930) 4.395 43.146 ( 0.998 0.433 -8.160) 8.232 43.204 ( 0.596 -0.155 -6.218) 6.249 43.433 ( 5.530 1.531 3.661) 6.807 43.586 ( -4.110 -3.125 6.248) 8.105 45.199 ( -0.139 -0.155 -1.807) 1.819 45.304 ( 1.599 0.478 2.150) 2.722 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.29 -0.04 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( -6.168 6.168 9.769) 13.097 0.543 ( -7.494 7.494 7.693) 13.096 0.769 ( -2.742 2.742 4.802) 6.172 0.769 ( -2.881 2.881 4.371) 5.975 0.944 ( -12.435 12.435 15.535) 23.464 1.200 ( -0.715 0.715 1.059) 1.464 1.258 ( -2.267 2.267 -1.768) 3.661 1.347 ( 1.310 -1.310 0.303) 1.876 1.355 ( 0.691 -0.691 0.501) 1.098 1.541 ( -2.199 2.199 -5.093) 5.968 1.639 ( -0.001 0.001 1.505) 1.505 1.654 ( 0.991 -0.991 -1.680) 2.188 1.718 ( 1.229 -1.229 0.497) 1.807 1.738 ( 0.277 -0.277 -0.248) 0.464 1.797 ( 0.492 -0.492 3.348) 3.419 1.887 ( -0.600 0.600 7.414) 7.463 2.034 ( -4.683 4.683 2.453) 7.062 2.309 ( 2.272 -2.272 -2.322) 3.965 2.759 ( -0.148 0.148 -1.523) 1.538 2.768 ( 1.220 -1.220 0.110) 1.729 2.821 ( -1.117 1.117 0.796) 1.769 2.947 ( -4.495 4.495 -7.543) 9.864 3.322 ( 0.419 -0.419 -1.958) 2.046 3.394 ( 5.835 -5.835 6.067) 10.242 9.418 ( -1.651 1.651 -2.438) 3.376 9.641 ( -11.238 11.238 -1.165) 15.935 9.854 ( 8.066 -8.066 4.830) 12.388 9.907 ( -3.609 3.609 2.970) 5.905 9.957 ( -2.035 2.035 1.847) 3.419 10.109 ( -3.114 3.114 4.735) 6.467 16.613 ( 3.816 -3.816 57.408) 57.661 17.260 ( -1.981 1.981 10.331) 10.704 17.330 ( -3.810 3.810 2.959) 6.148 17.556 ( 2.676 -2.676 4.166) 5.628 18.024 ( -0.268 0.268 0.776) 0.863 18.461 ( 5.101 -5.101 -0.824) 7.261 18.531 ( 2.906 -2.906 -6.444) 7.643 18.709 ( -27.140 27.140 -3.957) 38.585 19.205 ( -5.479 5.479 -20.310) 21.738 19.610 ( -3.397 3.397 3.226) 5.786 19.794 ( 0.406 -0.406 -0.850) 1.026 20.234 ( 28.714 -28.714 5.561) 40.987 20.238 ( 3.650 -3.650 -0.298) 5.171 21.025 ( -8.739 8.739 2.307) 12.573 21.109 ( 1.379 -1.379 -22.082) 22.168 21.531 ( -4.432 4.432 -12.530) 14.010 42.825 ( -0.394 0.394 -3.205) 3.253 42.842 ( 0.457 -0.457 -0.422) 0.772 43.053 ( -1.453 1.453 7.224) 7.511 43.121 ( -2.753 2.753 3.458) 5.208 43.234 ( -1.962 1.962 1.202) 3.023 43.874 ( 6.175 -6.175 2.539) 9.094 45.183 ( -1.818 1.818 0.274) 2.586 45.216 ( 0.261 -0.261 3.116) 3.138 ======================= Grid point 27 (14/42) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 0.000 -2.813 -7.687) 8.185 0.830 ( 0.000 -1.831 -5.154) 5.469 0.852 ( 0.000 -3.099 -5.656) 6.450 0.932 ( 0.000 -2.027 -4.439) 4.880 1.197 ( -0.000 0.334 1.613) 1.647 1.249 ( 0.000 0.502 -1.721) 1.793 1.310 ( 0.000 -1.094 -2.633) 2.852 1.351 ( -0.000 -0.152 1.038) 1.049 1.440 ( -0.000 -0.210 2.638) 2.647 1.464 ( -0.000 -7.743 -8.732) 11.670 1.544 ( 0.000 1.249 -0.017) 1.249 1.701 ( -0.000 -2.305 -0.418) 2.343 1.750 ( -0.000 -1.611 0.711) 1.761 1.812 ( 0.000 -0.220 -0.501) 0.547 1.839 ( 0.000 0.754 -2.242) 2.365 1.947 ( 0.000 6.604 0.168) 6.607 2.129 ( -0.000 -3.739 -1.631) 4.079 2.228 ( 0.000 1.985 0.751) 2.122 2.736 ( -0.000 -0.909 1.724) 1.949 2.775 ( 0.000 0.743 -0.592) 0.950 2.865 ( 0.000 -2.411 -3.320) 4.103 2.869 ( -0.000 -3.387 5.918) 6.819 3.262 ( -0.000 0.058 3.198) 3.198 3.375 ( 0.000 6.155 -2.340) 6.585 9.594 ( -0.000 -9.712 2.546) 10.040 9.616 ( -0.000 -10.541 2.866) 10.924 9.951 ( 0.000 4.943 -4.225) 6.503 10.015 ( 0.000 6.373 -4.615) 7.868 10.028 ( -0.000 -2.764 -3.028) 4.099 10.103 ( 0.000 0.835 -2.924) 3.041 17.434 ( -0.000 -0.992 0.481) 1.102 17.449 ( 0.000 -1.146 -11.919) 11.974 17.753 ( 0.000 -0.801 -37.047) 37.056 17.939 ( -0.000 -11.829 -6.295) 13.400 17.965 ( -0.000 7.166 43.521) 44.107 18.363 ( 0.000 3.978 0.670) 4.034 18.504 ( 0.000 -11.571 -22.637) 25.423 18.758 ( -0.000 -22.613 14.201) 26.702 18.781 ( -0.000 -11.124 13.693) 17.642 19.781 ( 0.000 0.889 0.047) 0.891 19.792 ( -0.000 -7.941 -3.366) 8.625 19.957 ( 0.000 13.959 -0.239) 13.961 20.356 ( 0.000 9.792 11.410) 15.035 20.580 ( 0.000 17.674 -6.490) 18.828 21.140 ( 0.000 -2.426 -5.985) 6.458 21.242 ( -0.000 2.551 3.423) 4.269 42.813 ( -0.000 -1.501 1.329) 2.005 42.844 ( -0.000 -0.752 -0.031) 0.752 43.201 ( 0.000 -1.380 -2.959) 3.265 43.210 ( -0.000 -1.323 -1.133) 1.742 43.325 ( -0.000 -7.113 -0.711) 7.148 43.770 ( 0.000 13.564 -3.560) 14.023 45.208 ( -0.000 -1.532 0.402) 1.584 45.278 ( 0.000 1.592 -3.621) 3.955 ======================= Grid point 28 (15/42) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 0.000 15.410 -0.000) 15.410 0.342 ( 0.000 15.890 -0.000) 15.890 0.496 ( 0.000 23.015 -0.000) 23.015 0.671 ( 0.000 4.073 -0.000) 4.073 0.678 ( 0.000 4.605 -0.000) 4.605 1.189 ( 0.000 1.064 -0.000) 1.064 1.278 ( 0.000 0.640 -0.000) 0.640 1.349 ( -0.000 -0.868 0.000) 0.868 1.349 ( -0.000 -0.699 0.000) 0.699 1.597 ( 0.000 4.580 -0.000) 4.580 1.616 ( -0.000 -1.319 0.000) 1.319 1.665 ( -0.000 -4.564 0.000) 4.564 1.742 ( 0.000 1.177 -0.000) 1.177 1.744 ( 0.000 0.894 -0.000) 0.894 1.752 ( -0.000 -0.591 0.000) 0.591 1.804 ( 0.000 1.457 -0.000) 1.457 1.927 ( 0.000 6.826 -0.000) 6.826 2.356 ( -0.000 -2.705 0.000) 2.705 2.774 ( 0.000 0.369 -0.000) 0.369 2.788 ( -0.000 -0.893 0.000) 0.893 2.798 ( -0.000 -0.014 0.000) 0.014 3.125 ( 0.000 0.419 -0.000) 0.419 3.233 ( -0.000 -1.863 0.000) 1.863 3.348 ( -0.000 -0.665 0.000) 0.665 9.476 ( 0.000 7.593 -0.000) 7.593 9.476 ( 0.000 7.486 -0.000) 7.486 9.825 ( 0.000 4.283 -0.000) 4.283 9.911 ( 0.000 3.011 -0.000) 3.011 9.951 ( -0.000 -2.590 0.000) 2.590 9.953 ( -0.000 -2.335 0.000) 2.335 15.813 ( 0.000 4.624 -0.000) 4.624 17.091 ( 0.000 3.428 -0.000) 3.428 17.271 ( 0.000 6.888 -0.000) 6.888 17.749 ( -0.000 -2.644 0.000) 2.644 17.834 ( 0.000 11.769 -0.000) 11.769 18.407 ( 0.000 27.722 -0.000) 27.722 18.550 ( -0.000 -4.526 0.000) 4.526 18.571 ( -0.000 -2.804 0.000) 2.804 19.343 ( 0.000 3.770 -0.000) 3.770 19.545 ( 0.000 5.077 -0.000) 5.077 19.809 ( -0.000 -0.311 0.000) 0.311 20.255 ( -0.000 -11.967 0.000) 11.967 20.644 ( -0.000 -6.439 0.000) 6.439 20.802 ( -0.000 -4.948 0.000) 4.948 21.406 ( -0.000 -1.436 0.000) 1.436 21.718 ( -0.000 -5.504 0.000) 5.504 42.875 ( -0.000 -1.372 0.000) 1.372 42.897 ( 0.000 0.458 -0.000) 0.458 42.927 ( 0.000 2.234 -0.000) 2.234 43.052 ( 0.000 1.959 -0.000) 1.959 43.218 ( 0.000 5.002 -0.000) 5.002 43.806 ( -0.000 -3.871 0.000) 3.871 45.155 ( 0.000 2.358 -0.000) 2.358 45.182 ( -0.000 -0.040 0.000) 0.040 ======================= Grid point 29 (16/42) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 0.182 12.413 -0.000) 12.414 0.698 ( 5.910 11.596 -0.000) 13.015 0.804 ( 2.011 4.707 -0.000) 5.118 0.827 ( 3.178 5.970 -0.000) 6.763 1.079 ( 10.792 12.493 -0.000) 16.509 1.213 ( -0.700 2.082 -0.000) 2.197 1.311 ( -1.363 -1.836 0.000) 2.287 1.326 ( -0.836 -0.788 -0.000) 1.149 1.337 ( 3.308 4.210 -0.000) 5.354 1.576 ( 1.434 -3.998 0.000) 4.247 1.611 ( 2.333 -2.953 0.000) 3.763 1.705 ( -0.137 0.956 -0.000) 0.966 1.735 ( -4.388 -0.019 -0.000) 4.388 1.756 ( -3.289 1.932 -0.000) 3.814 1.768 ( 2.989 3.165 -0.000) 4.353 1.793 ( -1.614 3.152 -0.000) 3.541 2.104 ( 2.565 3.576 -0.000) 4.401 2.279 ( 0.042 -3.253 0.000) 3.253 2.735 ( -1.765 -1.754 -0.000) 2.488 2.782 ( -0.098 0.412 -0.000) 0.424 2.819 ( 1.563 -0.106 0.000) 1.567 3.139 ( 0.181 0.565 -0.000) 0.593 3.172 ( -0.402 -3.213 0.000) 3.238 3.335 ( -0.188 -0.088 -0.000) 0.208 9.556 ( -3.282 7.877 -0.000) 8.533 9.618 ( -12.160 -9.095 -0.000) 15.185 9.916 ( 12.793 12.441 0.000) 17.844 9.976 ( 3.717 5.022 -0.000) 6.248 10.009 ( 1.953 3.763 -0.000) 4.240 10.077 ( 7.890 -0.953 0.000) 7.947 15.968 ( 2.247 6.585 -0.000) 6.958 17.210 ( 1.959 5.181 -0.000) 5.539 17.453 ( -1.252 10.513 -0.000) 10.587 17.641 ( -9.825 10.613 -0.000) 14.463 18.055 ( -4.553 4.885 -0.000) 6.678 18.356 ( -4.652 -5.755 0.000) 7.400 18.527 ( 1.347 -4.431 0.000) 4.631 19.352 ( 17.721 23.168 -0.000) 29.168 19.429 ( -34.758 -33.190 -0.000) 48.059 19.501 ( 6.941 3.321 0.000) 7.694 19.678 ( -0.183 6.373 -0.000) 6.376 19.816 ( -1.544 -0.060 -0.000) 1.545 20.187 ( -2.141 -0.533 -0.000) 2.206 21.115 ( 21.364 -1.173 0.000) 21.397 21.355 ( -1.639 -1.484 -0.000) 2.211 21.632 ( 2.042 -7.268 0.000) 7.549 42.816 ( -1.723 -1.416 -0.000) 2.231 42.943 ( 2.558 0.365 0.000) 2.584 42.957 ( -3.134 3.881 -0.000) 4.989 43.103 ( 0.372 2.007 -0.000) 2.041 43.316 ( -1.156 7.087 -0.000) 7.181 43.769 ( 2.698 -5.440 0.000) 6.072 45.181 ( -0.134 0.048 -0.000) 0.143 45.240 ( 1.767 3.331 -0.000) 3.770 ======================= Grid point 30 (17/42) ======================= q-point: (-0.42 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 3.604 -3.604 -10.795) 11.938 0.738 ( 3.431 -3.431 -9.892) 11.018 0.877 ( 0.590 -0.590 -5.597) 5.659 0.898 ( 1.520 -1.520 -7.242) 7.555 1.222 ( 0.706 -0.706 0.852) 1.313 1.223 ( 1.289 -1.289 -0.797) 1.989 1.282 ( 4.496 -4.496 -11.202) 12.881 1.340 ( -2.106 2.106 1.294) 3.247 1.377 ( 2.232 -2.232 -4.491) 5.489 1.463 ( 2.148 -2.148 2.369) 3.852 1.623 ( -1.852 1.852 1.183) 2.874 1.665 ( 0.795 -0.795 -0.386) 1.189 1.717 ( 0.142 -0.142 0.691) 0.720 1.748 ( -1.530 1.530 -1.295) 2.522 1.853 ( -0.012 0.012 -1.877) 1.877 2.026 ( -0.920 0.920 -5.615) 5.763 2.095 ( 3.182 -3.182 -2.330) 5.068 2.248 ( -2.929 2.929 3.115) 5.183 2.717 ( 0.081 -0.081 2.325) 2.328 2.776 ( -0.579 0.579 -0.740) 1.103 2.825 ( 3.655 -3.655 4.627) 6.937 2.843 ( 2.148 -2.148 -1.293) 3.301 3.266 ( -0.345 0.345 3.194) 3.231 3.459 ( -4.644 4.644 -1.028) 6.647 9.354 ( 0.213 -0.213 3.363) 3.376 9.616 ( 11.217 -11.217 1.179) 15.907 9.978 ( -8.003 8.003 -6.444) 13.024 9.981 ( 1.945 -1.945 -3.753) 4.653 10.015 ( 1.484 -1.484 -3.239) 3.859 10.219 ( 2.416 -2.416 -5.210) 6.230 17.404 ( 3.979 -3.979 -3.681) 6.724 17.426 ( 2.535 -2.535 -5.770) 6.793 17.620 ( -4.340 4.340 -15.539) 16.707 17.868 ( -0.894 0.894 -38.237) 38.258 18.048 ( -0.390 0.390 7.393) 7.414 18.058 ( -3.742 3.742 38.272) 38.636 18.436 ( -4.658 4.658 1.668) 6.795 18.667 ( 24.427 -24.427 -5.141) 34.925 18.743 ( 3.725 -3.725 13.455) 14.449 19.684 ( 2.955 -2.955 -3.362) 5.364 19.771 ( 0.166 -0.166 1.229) 1.251 20.213 ( -0.989 0.989 2.462) 2.832 20.306 ( -19.907 19.907 1.656) 28.202 20.784 ( -5.527 5.527 3.155) 8.429 21.106 ( 2.521 -2.521 -6.130) 7.091 21.407 ( 5.273 -5.273 -0.124) 7.458 42.779 ( 0.188 -0.188 1.341) 1.367 42.834 ( 1.302 -1.302 0.285) 1.863 43.179 ( 1.107 -1.107 -1.926) 2.482 43.205 ( 2.210 -2.210 -6.943) 7.614 43.241 ( 2.346 -2.346 0.337) 3.335 43.937 ( -9.452 9.452 -3.181) 13.741 45.191 ( 0.849 -0.849 -0.485) 1.295 45.298 ( -0.731 0.731 -4.361) 4.481 ======================= Grid point 32 (18/42) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 0.779 6.570 -0.000) 6.616 0.903 ( 0.612 1.980 -0.000) 2.072 1.006 ( 4.763 5.856 -0.000) 7.548 1.028 ( 3.691 5.939 -0.000) 6.993 1.211 ( -3.418 -2.631 -0.000) 4.313 1.219 ( -1.731 1.635 -0.000) 2.381 1.257 ( -3.427 -1.713 -0.000) 3.832 1.304 ( 2.209 1.451 0.000) 2.643 1.466 ( 2.896 -5.951 0.000) 6.618 1.570 ( 4.394 -3.347 0.000) 5.523 1.631 ( -3.832 -0.031 -0.000) 3.832 1.661 ( -4.500 2.282 -0.000) 5.046 1.690 ( 0.151 -0.825 0.000) 0.838 1.763 ( 2.013 6.776 -0.000) 7.069 1.856 ( 1.883 6.644 -0.000) 6.906 1.906 ( 2.534 1.886 0.000) 3.159 2.100 ( -4.185 -3.090 -0.000) 5.202 2.258 ( 2.293 -1.863 0.000) 2.954 2.668 ( -1.037 -1.154 0.000) 1.552 2.785 ( -0.637 0.615 -0.000) 0.885 2.845 ( 1.496 -0.668 0.000) 1.638 3.111 ( 1.064 -2.754 0.000) 2.952 3.151 ( 0.013 0.361 -0.000) 0.362 3.336 ( -0.596 0.726 -0.000) 0.939 9.217 ( -7.595 -5.184 -0.000) 9.195 9.632 ( -3.856 5.999 -0.000) 7.131 10.083 ( 1.066 0.835 0.000) 1.354 10.128 ( 2.875 1.622 0.000) 3.301 10.189 ( 6.284 -3.227 0.000) 7.064 10.366 ( 7.483 5.608 0.000) 9.352 16.116 ( 0.082 4.121 -0.000) 4.122 17.338 ( 0.455 3.514 -0.000) 3.543 17.564 ( -16.288 14.199 -0.000) 21.608 17.662 ( -0.473 1.745 -0.000) 1.808 17.875 ( -19.690 -3.958 -0.000) 20.084 18.191 ( -1.575 -2.936 0.000) 3.332 18.192 ( -11.064 -7.453 -0.000) 13.340 18.460 ( 1.811 -4.174 0.000) 4.550 19.683 ( 4.566 0.518 0.000) 4.596 19.693 ( 0.223 -1.652 0.000) 1.667 19.777 ( 0.716 2.430 -0.000) 2.533 19.802 ( 0.178 0.034 0.000) 0.181 20.557 ( 9.702 11.216 -0.000) 14.830 21.298 ( -2.098 0.273 -0.000) 2.115 21.367 ( 13.515 -13.869 0.000) 19.365 21.572 ( 1.866 1.452 0.000) 2.365 42.766 ( -0.716 -0.638 -0.000) 0.959 42.962 ( -3.999 3.938 -0.000) 5.613 42.994 ( 2.396 -0.886 0.000) 2.554 43.139 ( -0.275 1.244 -0.000) 1.274 43.474 ( 2.362 6.417 -0.000) 6.838 43.655 ( -3.115 -4.733 0.000) 5.666 45.179 ( -0.231 0.181 -0.000) 0.293 45.328 ( 0.651 1.869 -0.000) 1.979 ======================= Grid point 34 (19/42) ======================= q-point: (-0.42 -0.08 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 2.106 3.658 -1.273) 4.408 0.837 ( -2.106 3.658 1.273) 4.408 0.954 ( 0.253 1.166 -0.870) 1.477 0.954 ( -0.253 1.166 0.870) 1.477 1.213 ( -1.209 0.162 -0.844) 1.483 1.213 ( 1.209 0.162 0.844) 1.483 1.335 ( 1.594 -0.132 -2.828) 3.249 1.335 ( -1.594 -0.132 2.828) 3.249 1.480 ( 1.334 1.822 -2.153) 3.120 1.480 ( -1.334 1.822 2.153) 3.120 1.706 ( 1.368 -1.112 -1.657) 2.420 1.706 ( -1.368 -1.112 1.657) 2.420 1.749 ( 0.641 -1.976 -1.584) 2.612 1.749 ( -0.641 -1.976 1.584) 2.612 1.839 ( 3.494 1.712 -4.186) 5.716 1.839 ( -3.494 1.712 4.186) 5.716 2.187 ( 0.590 -0.498 -0.903) 1.188 2.187 ( -0.590 -0.498 0.903) 1.188 2.743 ( -0.899 -1.047 -1.808) 2.274 2.743 ( 0.899 -1.047 1.808) 2.274 2.923 ( 0.387 1.942 -4.989) 5.367 2.923 ( -0.387 1.942 4.989) 5.367 3.278 ( -2.075 -0.448 -3.239) 3.873 3.278 ( 2.075 -0.448 3.239) 3.873 9.590 ( -9.191 -9.804 -5.896) 14.675 9.590 ( 9.191 -9.804 5.896) 14.675 10.025 ( -3.496 6.788 -2.134) 7.928 10.025 ( 3.496 6.788 2.134) 7.928 10.130 ( -5.226 5.586 -1.579) 7.811 10.130 ( 5.226 5.586 1.579) 7.811 17.458 ( -0.602 0.821 -7.144) 7.216 17.458 ( 0.602 0.821 7.144) 7.216 17.814 ( 5.471 -1.496 -39.265) 39.672 17.814 ( -5.471 -1.496 39.265) 39.672 18.109 ( 8.640 -7.430 -6.382) 13.060 18.109 ( -8.640 -7.430 6.382) 13.060 18.445 ( 15.622 -22.642 -16.418) 32.035 18.445 ( -15.622 -22.642 16.418) 32.035 19.493 ( -11.817 7.341 -5.574) 14.987 19.493 ( 11.817 7.341 5.574) 14.987 19.823 ( -2.901 -3.265 -0.408) 4.387 19.823 ( 2.901 -3.265 0.408) 4.387 20.448 ( 7.349 9.112 -9.976) 15.381 20.448 ( -7.349 9.112 9.976) 15.381 21.289 ( -4.021 8.576 -5.438) 10.922 21.289 ( 4.021 8.576 5.438) 10.922 42.828 ( -1.367 -1.089 -1.760) 2.480 42.828 ( 1.367 -1.089 1.760) 2.480 43.239 ( -0.776 1.715 -2.518) 3.144 43.239 ( 0.776 1.715 2.518) 3.144 43.486 ( -3.791 -2.405 -4.886) 6.635 43.486 ( 3.791 -2.405 4.886) 6.635 45.245 ( -1.540 0.202 -2.361) 2.826 45.245 ( 1.540 0.202 2.361) 2.826 ======================= Grid point 36 (20/42) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( -3.545 3.545 6.689) 8.359 0.895 ( -4.085 4.085 2.116) 6.153 0.925 ( -1.569 1.569 0.080) 2.220 0.976 ( -1.911 1.911 5.388) 6.028 1.217 ( 1.211 -1.211 -1.873) 2.538 1.230 ( 2.902 -2.902 -2.292) 4.700 1.301 ( -2.426 2.426 2.966) 4.535 1.357 ( -1.291 1.291 -2.933) 3.454 1.502 ( -1.558 1.558 1.495) 2.662 1.547 ( 0.085 -0.085 -4.177) 4.179 1.634 ( 2.634 -2.634 1.743) 4.113 1.675 ( 2.886 -2.886 -0.038) 4.082 1.700 ( -0.200 0.200 1.092) 1.128 1.705 ( -4.500 4.500 4.554) 7.826 1.823 ( -0.926 0.926 3.219) 3.475 1.988 ( 0.737 -0.737 1.358) 1.712 2.149 ( 1.201 -1.201 -4.865) 5.153 2.183 ( -0.132 0.132 1.484) 1.496 2.717 ( 0.078 -0.078 -2.278) 2.280 2.739 ( 0.980 -0.980 1.990) 2.426 2.939 ( -2.084 2.084 3.593) 4.648 2.947 ( -1.947 1.947 -5.242) 5.921 3.257 ( 0.053 -0.053 -3.184) 3.185 3.303 ( 2.404 -2.404 2.981) 4.522 9.363 ( -0.124 0.124 -6.849) 6.852 9.582 ( 9.146 -9.146 7.517) 14.959 10.072 ( -2.224 2.224 0.740) 3.232 10.092 ( -1.649 1.649 1.578) 2.815 10.112 ( -10.337 10.337 -2.241) 14.789 10.310 ( -1.646 1.646 3.731) 4.397 17.473 ( -0.618 0.618 -1.986) 2.170 17.506 ( -0.474 0.474 3.873) 3.931 17.527 ( 1.227 -1.227 15.408) 15.505 17.824 ( 0.824 -0.824 41.206) 41.222 17.864 ( 4.697 -4.697 -40.727) 41.265 18.031 ( 4.162 -4.162 0.873) 5.950 18.214 ( 4.292 -4.292 -0.915) 6.139 18.345 ( 20.938 -20.938 -16.823) 34.056 19.515 ( -11.291 11.291 -0.262) 15.970 19.711 ( -0.385 0.385 5.408) 5.435 19.736 ( 0.480 -0.480 -1.257) 1.429 19.798 ( 0.037 -0.037 -0.072) 0.089 20.417 ( -8.132 8.132 11.225) 16.071 20.648 ( 2.439 -2.439 -8.939) 9.581 21.309 ( -7.671 7.671 -4.745) 11.841 21.538 ( -0.968 0.968 1.435) 1.983 42.788 ( -0.201 0.201 -1.667) 1.691 42.831 ( 1.161 -1.161 2.018) 2.601 43.244 ( -2.031 2.031 -2.901) 4.082 43.305 ( -2.144 2.144 8.651) 9.167 43.326 ( -1.280 1.280 -0.480) 1.873 43.566 ( 7.378 -7.378 -1.857) 10.598 45.230 ( -0.862 0.862 -1.822) 2.193 45.266 ( 0.696 -0.696 3.387) 3.527 ======================= Grid point 41 (21/42) ======================= q-point: ( 0.38 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 0.000 8.128 -3.385) 8.804 0.857 ( 0.000 2.927 -3.582) 4.626 0.909 ( 0.000 7.250 1.633) 7.432 0.926 ( 0.000 3.663 1.534) 3.971 1.208 ( -0.000 -0.543 0.315) 0.628 1.253 ( 0.000 1.606 -2.290) 2.797 1.267 ( -0.000 1.138 2.883) 3.099 1.367 ( 0.000 1.334 0.996) 1.665 1.426 ( -0.000 -1.156 3.436) 3.625 1.444 ( -0.000 -3.217 -0.161) 3.221 1.636 ( 0.000 10.906 1.826) 11.057 1.735 ( -0.000 -2.026 2.784) 3.443 1.745 ( 0.000 1.779 -2.325) 2.928 1.795 ( -0.000 -2.024 -0.583) 2.106 1.820 ( 0.000 2.285 -0.685) 2.386 1.895 ( 0.000 -1.037 -1.546) 1.861 2.176 ( 0.000 3.410 0.655) 3.473 2.179 ( -0.000 -3.152 0.982) 3.301 2.735 ( -0.000 -1.578 0.799) 1.768 2.779 ( 0.000 0.446 -0.763) 0.884 2.805 ( -0.000 -0.941 3.096) 3.236 3.016 ( 0.000 -2.158 -5.034) 5.478 3.206 ( -0.000 -2.018 3.750) 4.259 3.335 ( 0.000 2.051 -1.668) 2.644 9.739 ( -0.000 -8.395 1.741) 8.574 9.753 ( -0.000 -8.393 2.928) 8.889 9.884 ( 0.000 9.987 -3.658) 10.636 9.905 ( 0.000 10.880 -2.167) 11.094 10.067 ( 0.000 3.494 1.578) 3.834 10.068 ( 0.000 1.246 0.720) 1.440 16.706 ( -0.000 6.601 50.748) 51.175 17.357 ( 0.000 4.205 3.701) 5.601 17.594 ( 0.000 6.144 -5.938) 8.544 18.064 ( 0.000 11.834 4.336) 12.603 18.234 ( -0.000 -7.202 -6.057) 9.410 18.308 ( -0.000 -8.446 -5.046) 9.839 18.488 ( 0.000 9.629 6.146) 11.424 19.241 ( -0.000 -34.806 7.042) 35.511 19.295 ( 0.000 -0.469 -20.468) 20.473 19.595 ( 0.000 22.276 -7.514) 23.509 19.859 ( 0.000 2.983 3.252) 4.413 19.893 ( 0.000 2.372 0.332) 2.395 20.223 ( -0.000 -9.023 1.154) 9.097 20.416 ( 0.000 1.291 -6.403) 6.532 21.224 ( 0.000 2.759 -8.520) 8.955 21.368 ( 0.000 -3.203 -9.179) 9.722 42.822 ( -0.000 -1.346 0.787) 1.559 42.870 ( 0.000 -0.050 -1.633) 1.633 43.154 ( 0.000 3.157 4.004) 5.099 43.185 ( -0.000 0.941 3.160) 3.297 43.532 ( -0.000 -7.832 -2.159) 8.124 43.566 ( 0.000 12.237 -2.708) 12.533 45.203 ( -0.000 -0.248 1.471) 1.491 45.283 ( 0.000 3.271 -1.554) 3.621 ======================= Grid point 42 (22/42) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.336 ( 0.000 -0.000 -15.596) 15.596 0.336 ( 0.000 -0.000 -15.596) 15.596 0.598 ( 0.000 -0.000 -27.664) 27.664 0.706 ( 0.000 -0.000 -6.734) 6.734 0.706 ( 0.000 -0.000 -6.734) 6.734 1.185 ( 0.000 -0.000 -0.589) 0.589 1.185 ( 0.000 -0.000 -0.589) 0.589 1.373 ( 0.000 -0.000 -1.123) 1.123 1.373 ( 0.000 -0.000 -1.123) 1.123 1.476 ( -0.000 0.000 4.519) 4.519 1.634 ( 0.000 -0.000 -0.898) 0.898 1.722 ( -0.000 0.000 0.706) 0.706 1.742 ( -0.000 0.000 0.876) 0.876 1.760 ( 0.000 -0.000 -0.697) 0.697 1.760 ( 0.000 -0.000 -0.697) 0.697 1.879 ( 0.000 -0.000 -7.803) 7.803 1.900 ( 0.000 -0.000 -6.441) 6.441 2.366 ( -0.000 0.000 1.731) 1.731 2.754 ( -0.000 0.000 1.406) 1.406 2.754 ( -0.000 0.000 1.406) 1.406 2.795 ( -0.000 0.000 0.187) 0.187 2.795 ( -0.000 0.000 0.187) 0.187 3.334 ( -0.000 0.000 2.049) 2.049 3.624 ( -0.000 0.000 1.234) 1.234 9.380 ( -0.000 0.000 1.146) 1.146 9.380 ( -0.000 0.000 1.146) 1.146 9.822 ( 0.000 -0.000 -4.154) 4.154 9.914 ( 0.000 -0.000 -3.152) 3.152 10.032 ( 0.000 -0.000 -4.887) 4.887 10.032 ( 0.000 -0.000 -4.887) 4.887 16.901 ( 0.000 -0.000 -39.700) 39.700 17.224 ( 0.000 -0.000 -2.746) 2.746 17.224 ( 0.000 -0.000 -2.746) 2.746 17.847 ( -0.000 0.000 3.643) 3.643 18.012 ( 0.000 -0.000 -0.781) 0.781 18.012 ( 0.000 -0.000 -0.781) 0.781 18.600 ( -0.000 0.000 0.196) 0.196 18.600 ( -0.000 0.000 0.196) 0.196 19.055 ( -0.000 0.000 24.963) 24.963 19.525 ( 0.000 -0.000 -2.949) 2.949 19.800 ( -0.000 0.000 1.236) 1.236 20.367 ( -0.000 0.000 1.391) 1.391 20.909 ( 0.000 -0.000 -5.396) 5.396 20.909 ( 0.000 -0.000 -5.396) 5.396 21.081 ( 0.000 -0.000 -4.963) 4.963 21.121 ( -0.000 0.000 24.806) 24.806 42.816 ( -0.000 0.000 2.870) 2.870 42.816 ( -0.000 0.000 2.870) 2.870 43.020 ( 0.000 -0.000 -6.415) 6.415 43.020 ( 0.000 -0.000 -6.415) 6.415 43.171 ( 0.000 -0.000 -0.550) 0.550 44.171 ( 0.000 -0.000 -0.507) 0.507 45.142 ( 0.000 -0.000 -1.125) 1.125 45.222 ( 0.000 -0.000 -3.558) 3.558 ======================= Grid point 44 (23/42) ======================= q-point: (-0.62 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 1.068 0.922 -4.401) 4.622 0.945 ( -0.139 2.960 -3.896) 4.895 0.969 ( 1.070 -0.414 -3.676) 3.851 1.047 ( 2.902 2.426 -5.220) 6.446 1.204 ( 0.411 0.911 -0.976) 1.397 1.245 ( -2.803 0.760 0.834) 3.022 1.299 ( -0.569 -0.678 1.839) 2.041 1.308 ( 0.455 -3.122 -0.077) 3.156 1.427 ( 3.064 -2.008 3.066) 4.777 1.471 ( -0.285 3.952 3.582) 5.341 1.680 ( 0.238 -2.025 1.939) 2.814 1.713 ( -2.036 -1.033 0.290) 2.301 1.747 ( -0.688 -0.143 -4.613) 4.666 1.791 ( -0.008 -1.917 -5.046) 5.398 1.869 ( -0.584 1.066 -1.151) 1.674 1.963 ( 2.392 9.624 -0.100) 9.917 2.151 ( 2.379 -2.369 2.031) 3.923 2.173 ( -4.660 -0.022 0.370) 4.674 2.684 ( -1.016 -1.042 1.694) 2.233 2.790 ( 0.498 0.002 -0.423) 0.653 2.805 ( 2.114 -1.812 2.447) 3.707 2.955 ( 1.966 -4.338 -2.636) 5.444 3.194 ( -0.122 0.230 2.751) 2.763 3.387 ( -1.547 3.576 -0.874) 3.993 9.334 ( -8.157 -5.001 3.379) 10.147 9.828 ( 12.400 -9.901 0.600) 15.879 9.912 ( -8.440 9.211 -4.164) 13.169 10.065 ( 0.824 -0.818 -1.210) 1.677 10.090 ( 1.284 -0.371 -0.887) 1.604 10.289 ( 6.593 3.788 -2.441) 7.986 16.823 ( -1.850 5.337 49.759) 50.079 17.441 ( -0.368 3.536 -0.080) 3.557 17.617 ( -2.553 -5.438 -4.259) 7.364 17.969 ( -9.506 -9.401 -11.108) 17.382 18.116 ( -0.128 -2.965 -2.891) 4.143 18.244 ( -4.626 8.343 0.815) 9.575 18.385 ( -4.947 -10.120 1.878) 11.420 18.506 ( -12.344 8.014 4.559) 15.407 19.384 ( 12.185 -9.473 -15.812) 22.096 19.722 ( -3.312 0.658 2.572) 4.245 19.776 ( -0.453 -1.048 -0.157) 1.152 19.954 ( -8.434 11.527 -1.269) 14.339 20.348 ( 19.465 -12.536 -4.172) 23.525 20.678 ( -1.942 8.176 -5.568) 10.080 21.256 ( -1.169 1.116 -7.764) 7.931 21.472 ( 8.820 1.762 -3.307) 9.583 42.775 ( -0.953 -1.012 0.645) 1.532 42.874 ( 1.570 -1.354 -1.330) 2.463 43.182 ( -1.043 1.250 1.485) 2.204 43.219 ( 0.201 0.971 3.477) 3.616 43.406 ( 1.706 -4.542 -4.239) 6.443 43.772 ( -6.080 11.481 -3.196) 13.379 45.200 ( -0.082 -0.016 0.541) 0.547 45.344 ( -0.300 2.223 -2.588) 3.425 ======================= Grid point 46 (24/42) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 5.485 5.485 -5.268) 9.378 0.861 ( 7.003 7.003 -1.110) 9.965 0.887 ( 2.762 2.762 -2.989) 4.918 0.921 ( 4.049 4.049 -0.353) 5.737 1.235 ( 0.707 0.707 -2.738) 2.915 1.243 ( -0.455 -0.455 0.486) 0.807 1.262 ( -2.680 -2.680 0.802) 3.874 1.352 ( 1.508 1.508 -3.416) 4.028 1.483 ( 6.038 6.038 -0.529) 8.556 1.599 ( -2.105 -2.105 -1.444) 3.309 1.625 ( 2.576 2.576 3.611) 5.129 1.666 ( -0.487 -0.487 -1.569) 1.713 1.669 ( 2.590 2.590 2.090) 4.217 1.679 ( -3.012 -3.012 0.159) 4.262 1.761 ( -0.450 -0.450 -2.630) 2.706 1.933 ( 1.281 1.281 -4.206) 4.579 2.148 ( -0.059 -0.059 -1.346) 1.348 2.240 ( -0.553 -0.553 3.421) 3.509 2.707 ( -1.412 -1.412 -0.956) 2.214 2.760 ( -0.106 -0.106 1.644) 1.651 2.873 ( 1.178 1.178 -2.496) 3.000 3.058 ( 1.283 1.283 5.056) 5.372 3.229 ( -2.278 -2.278 -3.889) 5.051 3.311 ( -0.081 -0.081 1.838) 1.842 9.440 ( -9.867 -9.867 -5.354) 14.946 9.492 ( 1.524 1.524 4.832) 5.291 10.054 ( 2.273 2.273 -0.586) 3.268 10.070 ( 3.443 3.443 -0.566) 4.901 10.159 ( 11.220 11.220 1.973) 15.989 10.232 ( 2.306 2.306 -3.367) 4.688 16.630 ( 2.398 2.398 -50.877) 50.990 17.345 ( 1.667 1.667 -7.456) 7.820 17.428 ( 0.424 0.424 -3.111) 3.169 17.571 ( 1.740 1.740 2.301) 3.369 17.990 ( -3.813 -3.813 -1.087) 5.500 18.247 ( -4.246 -4.246 1.496) 6.189 18.331 ( -10.310 -10.310 12.446) 19.170 18.691 ( -23.480 -23.480 4.974) 33.577 19.579 ( 8.836 8.836 4.427) 13.258 19.645 ( 5.599 5.599 0.157) 7.920 19.734 ( 1.018 1.018 -1.610) 2.160 19.802 ( 0.029 0.029 0.190) 0.194 20.301 ( 9.610 9.610 -1.715) 13.699 21.029 ( -2.090 -2.090 22.867) 23.058 21.403 ( 8.092 8.092 2.584) 11.732 21.553 ( -1.745 -1.745 3.598) 4.363 42.798 ( -1.264 -1.264 -1.140) 2.120 42.841 ( 0.299 0.299 3.537) 3.562 43.119 ( 1.439 1.439 -8.571) 8.809 43.193 ( 0.618 0.618 -6.249) 6.310 43.333 ( 3.340 3.340 1.928) 5.101 43.683 ( -4.143 -4.143 6.105) 8.462 45.203 ( -0.278 -0.278 -2.302) 2.335 45.267 ( 1.838 1.838 1.481) 2.992 ======================= Grid point 47 (25/42) ======================= q-point: (-0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 0.000 0.000 -3.002) 3.002 0.940 ( 0.000 0.000 -2.840) 2.840 1.050 ( 0.000 0.000 3.086) 3.086 1.110 ( -0.000 -0.000 -2.398) 2.398 1.129 ( 0.000 0.000 5.068) 5.068 1.155 ( -0.000 -0.000 -0.332) 0.332 1.256 ( 0.000 0.000 -5.309) 5.309 1.414 ( 0.000 0.000 -5.933) 5.933 1.514 ( 0.000 0.000 4.888) 4.888 1.534 ( 0.000 0.000 -1.199) 1.199 1.585 ( 0.000 0.000 0.758) 0.758 1.659 ( 0.000 0.000 -2.166) 2.166 1.685 ( 0.000 0.000 5.764) 5.764 1.712 ( 0.000 0.000 -0.916) 0.916 1.945 ( -0.000 -0.000 -1.066) 1.066 1.988 ( -0.000 -0.000 -0.012) 0.012 2.023 ( 0.000 0.000 -4.235) 4.235 2.239 ( 0.000 0.000 3.946) 3.946 2.674 ( 0.000 0.000 -1.567) 1.567 2.756 ( 0.000 0.000 1.679) 1.679 2.901 ( 0.000 0.000 -3.334) 3.334 3.081 ( 0.000 0.000 3.771) 3.771 3.187 ( 0.000 0.000 -3.026) 3.026 3.310 ( 0.000 0.000 1.740) 1.740 9.203 ( 0.000 0.000 -6.087) 6.087 9.525 ( 0.000 0.000 6.031) 6.031 10.104 ( 0.000 0.000 -0.852) 0.852 10.150 ( 0.000 0.000 0.887) 0.887 10.282 ( 0.000 0.000 -2.335) 2.335 10.416 ( 0.000 0.000 2.813) 2.813 16.694 ( 0.000 0.000 -49.845) 49.845 17.381 ( 0.000 0.000 -3.632) 3.632 17.412 ( 0.000 0.000 -3.220) 3.220 17.582 ( 0.000 0.000 3.172) 3.172 17.617 ( 0.000 0.000 4.964) 4.964 18.091 ( 0.000 0.000 0.832) 0.832 18.154 ( 0.000 0.000 1.685) 1.685 18.417 ( 0.000 0.000 9.785) 9.785 19.697 ( 0.000 0.000 -0.573) 0.573 19.725 ( 0.000 0.000 -0.111) 0.111 19.802 ( 0.000 0.000 -0.070) 0.070 19.805 ( 0.000 0.000 0.074) 0.074 20.599 ( 0.000 0.000 5.174) 5.174 20.976 ( 0.000 0.000 23.854) 23.854 21.493 ( 0.000 0.000 -1.752) 1.752 21.594 ( 0.000 0.000 2.012) 2.012 42.767 ( 0.000 0.000 -0.781) 0.781 42.847 ( 0.000 0.000 3.535) 3.535 43.152 ( 0.000 0.000 -9.114) 9.114 43.201 ( 0.000 0.000 -5.841) 5.841 43.479 ( 0.000 0.000 4.659) 4.659 43.523 ( -0.000 -0.000 6.123) 6.123 45.197 ( 0.000 0.000 -1.891) 1.891 45.309 ( 0.000 0.000 2.317) 2.317 ======================= Grid point 54 (26/42) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 0.000 13.499 -0.000) 13.499 0.649 ( 0.000 13.427 -0.000) 13.427 0.780 ( 0.000 6.091 -0.000) 6.091 0.793 ( 0.000 5.883 -0.000) 5.883 0.926 ( 0.000 17.143 -0.000) 17.143 1.225 ( 0.000 2.458 -0.000) 2.458 1.305 ( 0.000 2.406 -0.000) 2.406 1.325 ( -0.000 -1.287 0.000) 1.287 1.334 ( -0.000 -0.748 0.000) 0.748 1.556 ( -0.000 -4.092 0.000) 4.092 1.585 ( -0.000 -2.808 0.000) 2.808 1.710 ( 0.000 5.742 -0.000) 5.742 1.732 ( -0.000 -1.339 0.000) 1.339 1.779 ( 0.000 2.312 -0.000) 2.312 1.799 ( 0.000 3.045 -0.000) 3.045 1.819 ( 0.000 0.467 -0.000) 0.467 2.064 ( 0.000 6.054 -0.000) 6.054 2.278 ( -0.000 -4.661 0.000) 4.661 2.762 ( -0.000 -1.556 0.000) 1.556 2.782 ( 0.000 0.451 -0.000) 0.451 2.793 ( -0.000 -0.627 0.000) 0.627 3.137 ( 0.000 0.658 -0.000) 0.658 3.176 ( -0.000 -3.662 0.000) 3.662 3.337 ( -0.000 -0.145 0.000) 0.145 9.682 ( 0.000 11.717 -0.000) 11.717 9.683 ( 0.000 11.655 -0.000) 11.655 9.860 ( -0.000 -4.771 0.000) 4.771 9.867 ( -0.000 -5.565 0.000) 5.565 9.947 ( 0.000 4.910 -0.000) 4.910 9.988 ( 0.000 3.930 -0.000) 3.930 15.944 ( 0.000 7.646 -0.000) 7.646 17.189 ( 0.000 5.853 -0.000) 5.853 17.453 ( 0.000 10.190 -0.000) 10.190 17.806 ( 0.000 7.407 -0.000) 7.407 18.140 ( 0.000 15.953 -0.000) 15.953 18.430 ( -0.000 -6.765 0.000) 6.765 18.488 ( -0.000 -5.081 0.000) 5.081 19.073 ( 0.000 34.681 -0.000) 34.681 19.421 ( 0.000 3.581 -0.000) 3.581 19.681 ( 0.000 6.890 -0.000) 6.890 19.771 ( -0.000 -10.610 0.000) 10.610 19.909 ( -0.000 -14.280 0.000) 14.280 20.445 ( -0.000 -11.746 0.000) 11.746 20.643 ( -0.000 -9.961 0.000) 9.961 21.374 ( -0.000 -1.375 0.000) 1.375 21.591 ( -0.000 -5.992 0.000) 5.992 42.843 ( -0.000 -1.579 0.000) 1.579 42.905 ( 0.000 0.082 -0.000) 0.082 42.998 ( 0.000 4.437 -0.000) 4.437 43.099 ( 0.000 2.368 -0.000) 2.368 43.368 ( 0.000 9.288 -0.000) 9.288 43.698 ( -0.000 -6.257 0.000) 6.257 45.182 ( 0.000 0.094 -0.000) 0.094 45.220 ( 0.000 3.691 -0.000) 3.691 ======================= Grid point 55 (27/42) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 0.000 -3.035 -12.004) 12.382 0.705 ( 0.000 -5.715 -11.132) 12.513 0.863 ( 0.000 0.544 -7.263) 7.283 0.887 ( 0.000 -1.799 -7.178) 7.400 1.200 ( -0.000 -0.179 0.383) 0.423 1.215 ( 0.000 -4.643 -8.930) 10.065 1.223 ( 0.000 -4.247 -10.788) 11.594 1.357 ( 0.000 1.028 0.713) 1.251 1.379 ( 0.000 0.397 -0.499) 0.638 1.428 ( -0.000 -1.241 3.128) 3.365 1.634 ( 0.000 5.324 0.804) 5.385 1.658 ( -0.000 -1.538 0.160) 1.547 1.718 ( -0.000 -1.284 0.830) 1.529 1.795 ( -0.000 -1.074 -1.219) 1.624 1.834 ( -0.000 -1.736 -1.508) 2.300 2.034 ( 0.000 2.006 -6.268) 6.581 2.053 ( -0.000 -2.925 -3.310) 4.417 2.284 ( 0.000 3.017 2.387) 3.846 2.721 ( -0.000 -0.559 2.104) 2.177 2.771 ( -0.000 -3.862 3.414) 5.154 2.791 ( -0.000 -0.554 0.579) 0.801 2.816 ( -0.000 -2.059 -0.986) 2.283 3.270 ( -0.000 0.506 3.246) 3.285 3.513 ( 0.000 6.224 0.106) 6.225 9.420 ( -0.000 -6.409 1.832) 6.665 9.426 ( -0.000 -6.995 1.955) 7.263 9.961 ( 0.000 -2.579 -4.808) 5.456 9.994 ( 0.000 -0.046 -3.430) 3.430 10.123 ( 0.000 3.355 -6.153) 7.008 10.135 ( 0.000 1.874 -5.736) 6.034 17.375 ( -0.000 -5.711 -7.020) 9.050 17.375 ( -0.000 -5.303 -4.158) 6.739 17.757 ( -0.000 -3.769 0.218) 3.776 17.814 ( 0.000 6.447 -36.164) 36.735 18.107 ( -0.000 6.074 49.283) 49.656 18.175 ( 0.000 -10.576 -24.221) 26.430 18.243 ( -0.000 -18.236 5.756) 19.123 18.535 ( 0.000 4.610 0.815) 4.682 18.667 ( -0.000 -6.044 8.723) 10.612 19.653 ( -0.000 -4.818 -3.952) 6.231 19.770 ( -0.000 -0.392 1.497) 1.547 20.211 ( 0.000 9.082 3.709) 9.810 20.548 ( -0.000 7.345 15.848) 17.467 20.898 ( 0.000 12.167 -9.819) 15.635 21.089 ( 0.000 -2.229 -7.170) 7.508 21.272 ( 0.000 -0.603 -1.616) 1.725 42.786 ( -0.000 -1.012 1.222) 1.587 42.809 ( -0.000 -2.403 1.229) 2.699 43.171 ( 0.000 -1.335 -5.095) 5.268 43.174 ( 0.000 -1.720 -4.306) 4.637 43.218 ( -0.000 -3.253 -1.000) 3.403 44.046 ( 0.000 11.764 -3.023) 12.146 45.182 ( -0.000 -0.919 -1.027) 1.378 45.306 ( 0.000 0.963 -4.614) 4.713 ======================= Grid point 57 (28/42) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -1.881 9.353 -0.000) 9.541 0.888 ( 0.876 4.278 -0.000) 4.366 0.921 ( 2.736 7.728 -0.000) 8.198 0.957 ( 2.849 7.075 -0.000) 7.627 1.201 ( 3.816 1.315 0.000) 4.036 1.273 ( -2.367 -1.591 -0.000) 2.852 1.284 ( -0.763 4.537 -0.000) 4.601 1.311 ( -1.423 -0.628 -0.000) 1.555 1.401 ( 3.379 -2.485 0.000) 4.194 1.483 ( 2.970 -4.600 0.000) 5.475 1.651 ( 2.747 8.592 -0.000) 9.020 1.690 ( -0.247 -1.599 0.000) 1.618 1.730 ( -4.518 -0.209 -0.000) 4.523 1.787 ( -3.749 1.703 -0.000) 4.118 1.847 ( 2.668 3.287 -0.000) 4.233 1.871 ( -1.085 3.587 -0.000) 3.747 2.156 ( -1.441 1.486 -0.000) 2.070 2.202 ( 2.627 -4.111 0.000) 4.878 2.697 ( -1.719 -1.790 0.000) 2.482 2.794 ( -0.044 0.669 -0.000) 0.671 2.804 ( 2.270 -1.294 0.000) 2.613 3.090 ( 0.703 -4.623 0.000) 4.677 3.151 ( 0.012 0.596 -0.000) 0.596 3.348 ( -0.433 1.430 -0.000) 1.494 9.435 ( -12.791 -8.195 -0.000) 15.191 9.749 ( -7.319 10.200 -0.000) 12.555 9.992 ( 11.386 -5.708 0.000) 12.737 10.055 ( 1.616 2.198 -0.000) 2.728 10.072 ( 2.932 2.336 0.000) 3.749 10.169 ( 10.398 9.604 0.000) 14.155 16.114 ( 0.086 7.129 -0.000) 7.129 17.328 ( 0.462 5.914 -0.000) 5.932 17.663 ( 0.015 7.330 -0.000) 7.330 17.905 ( -11.717 13.774 -0.000) 18.084 18.221 ( -15.001 10.367 -0.000) 18.235 18.238 ( -2.779 -5.407 0.000) 6.079 18.410 ( 2.752 -6.467 0.000) 7.028 18.713 ( -33.416 -30.676 -0.000) 45.361 19.559 ( 5.816 2.444 0.000) 6.309 19.688 ( -0.334 4.836 -0.000) 4.847 19.780 ( -0.488 2.521 -0.000) 2.568 19.819 ( -2.486 1.514 -0.000) 2.911 20.327 ( 10.824 13.379 -0.000) 17.209 20.924 ( 27.018 -15.577 0.000) 31.187 21.343 ( -1.882 0.570 -0.000) 1.966 21.524 ( 3.131 -2.479 0.000) 3.994 42.789 ( -1.428 -1.167 -0.000) 1.844 42.934 ( 2.992 -1.265 0.000) 3.249 43.057 ( -4.162 5.342 -0.000) 6.772 43.144 ( -0.146 1.836 -0.000) 1.842 43.472 ( -2.664 5.564 -0.000) 6.169 43.673 ( 1.853 -1.243 0.000) 2.231 45.185 ( -0.233 0.323 -0.000) 0.398 45.311 ( 0.841 3.320 -0.000) 3.425 ======================= Grid point 58 (29/42) ======================= q-point: ( 0.17 -0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -1.023 1.023 -0.000) 1.446 0.941 ( -3.210 3.210 -0.000) 4.540 1.060 ( 0.873 -0.873 0.000) 1.235 1.127 ( -2.009 2.009 -0.000) 2.841 1.194 ( -1.767 1.767 -0.000) 2.500 1.245 ( 0.578 -0.578 0.000) 0.818 1.251 ( -1.915 1.915 -0.000) 2.708 1.343 ( -2.944 2.944 -0.000) 4.163 1.351 ( 4.414 -4.414 0.000) 6.242 1.479 ( 4.583 -4.583 0.000) 6.481 1.656 ( -2.182 2.182 -0.000) 3.086 1.669 ( 1.090 -1.090 0.000) 1.542 1.712 ( -2.858 2.858 -0.000) 4.041 1.852 ( -2.009 2.009 -0.000) 2.842 1.916 ( 0.706 -0.706 0.000) 0.998 2.026 ( -2.219 2.218 -0.000) 3.138 2.026 ( -2.655 2.656 -0.000) 3.756 2.198 ( 3.810 -3.810 0.000) 5.389 2.654 ( 0.102 -0.102 0.000) 0.144 2.802 ( -0.861 0.861 -0.000) 1.218 2.817 ( 2.049 -2.049 0.000) 2.898 3.044 ( 3.435 -3.435 0.000) 4.858 3.158 ( -0.271 0.271 -0.000) 0.383 3.362 ( -1.641 1.641 -0.000) 2.321 9.181 ( -1.918 1.918 -0.000) 2.712 9.781 ( -8.138 8.138 -0.000) 11.509 10.058 ( 9.161 -9.161 0.000) 12.955 10.087 ( 0.229 -0.229 0.000) 0.324 10.131 ( 1.276 -1.276 0.000) 1.804 10.407 ( 1.578 -1.578 0.000) 2.231 16.195 ( -3.367 3.367 -0.000) 4.762 17.404 ( -2.649 2.649 -0.000) 3.747 17.590 ( 0.033 -0.033 0.000) 0.047 17.924 ( -9.710 9.710 -0.000) 13.732 18.050 ( -22.189 22.189 -0.000) 31.380 18.147 ( 1.098 -1.098 0.000) 1.553 18.172 ( -2.755 2.755 -0.000) 3.896 18.362 ( 4.866 -4.866 0.000) 6.882 19.646 ( 1.926 -1.926 0.000) 2.723 19.678 ( 1.913 -1.913 0.000) 2.705 19.779 ( 0.925 -0.925 0.000) 1.308 19.832 ( -3.601 3.601 -0.000) 5.092 20.695 ( -1.906 1.906 -0.000) 2.695 20.963 ( 23.304 -23.304 0.000) 32.957 21.328 ( -2.370 2.370 -0.000) 3.352 21.589 ( 0.806 -0.806 0.000) 1.140 42.759 ( -0.014 0.014 -0.000) 0.020 42.954 ( 2.732 -2.732 0.000) 3.864 43.063 ( -5.354 5.354 -0.000) 7.571 43.162 ( -0.911 0.911 -0.000) 1.288 43.517 ( 3.179 -3.179 0.000) 4.496 43.668 ( -6.794 6.794 -0.000) 9.608 45.186 ( -0.397 0.397 -0.000) 0.561 45.359 ( -1.094 1.094 -0.000) 1.547 ======================= Grid point 61 (30/42) ======================= q-point: (-0.33 -0.17 0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 1.144 4.125 -2.236) 4.830 0.926 ( -1.144 4.125 2.236) 4.830 0.986 ( -1.884 1.919 -1.529) 3.093 0.986 ( 1.884 1.919 1.529) 3.093 1.192 ( 0.242 -2.299 -1.028) 2.530 1.192 ( -0.242 -2.299 1.028) 2.530 1.355 ( 1.843 1.974 -4.769) 5.481 1.355 ( -1.843 1.974 4.769) 5.481 1.523 ( 1.176 2.061 -4.514) 5.099 1.523 ( -1.176 2.061 4.514) 5.099 1.626 ( 0.672 -4.875 -0.543) 4.951 1.626 ( -0.672 -4.875 0.543) 4.951 1.722 ( -1.293 -1.251 0.027) 1.800 1.722 ( 1.293 -1.251 -0.027) 1.800 1.912 ( 3.349 4.451 -2.951) 6.303 1.912 ( -3.349 4.451 2.951) 6.303 2.163 ( -1.616 -1.775 -2.958) 3.810 2.163 ( 1.616 -1.775 2.958) 3.810 2.723 ( -0.561 -0.765 -2.158) 2.357 2.723 ( 0.561 -0.765 2.158) 2.357 2.966 ( 0.270 1.855 -4.647) 5.011 2.966 ( -0.270 1.855 4.647) 5.011 3.265 ( -1.048 -0.661 -3.218) 3.448 3.265 ( 1.048 -0.661 3.218) 3.448 9.425 ( -5.601 -5.686 -7.802) 11.161 9.425 ( 5.601 -5.686 7.802) 11.161 10.103 ( -0.344 2.175 -1.071) 2.449 10.103 ( 0.344 2.175 1.071) 2.449 10.277 ( -4.939 6.249 -3.141) 8.562 10.277 ( 4.939 6.249 3.141) 8.562 17.479 ( -0.555 0.993 -6.444) 6.544 17.479 ( 0.555 0.993 6.444) 6.544 17.694 ( 12.199 -13.986 -11.737) 21.959 17.694 ( -12.199 -13.986 11.737) 21.959 17.861 ( 5.244 -7.339 -36.303) 37.407 17.861 ( -5.244 -7.339 36.303) 37.407 18.163 ( 0.526 -4.502 -2.999) 5.435 18.163 ( -0.526 -4.502 2.999) 5.435 19.659 ( -3.516 6.480 -0.804) 7.416 19.659 ( 3.516 6.480 0.804) 7.416 19.787 ( -1.783 -0.159 -0.138) 1.795 19.787 ( 1.783 -0.159 0.138) 1.795 20.563 ( 5.597 2.586 -9.972) 11.724 20.563 ( -5.597 2.586 9.972) 11.724 21.468 ( -6.640 6.912 -3.130) 10.082 21.468 ( 6.640 6.912 3.130) 10.082 42.804 ( -1.198 -1.005 -1.928) 2.483 42.804 ( 1.198 -1.005 1.928) 2.483 43.287 ( -1.836 2.766 -4.424) 5.531 43.287 ( 1.836 2.766 4.424) 5.531 43.423 ( 1.795 -3.452 -7.341) 8.309 43.423 ( -1.795 -3.452 7.341) 8.309 45.249 ( -0.892 0.112 -2.787) 2.928 45.249 ( 0.892 0.112 2.787) 2.928 ======================= Grid point 70 (31/42) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 0.000 1.113 -6.573) 6.666 0.940 ( 0.000 1.488 -3.946) 4.217 0.975 ( 0.000 2.475 -6.283) 6.753 1.005 ( 0.000 2.255 -2.499) 3.366 1.193 ( 0.000 -0.298 -1.778) 1.803 1.289 ( -0.000 1.213 4.680) 4.835 1.292 ( 0.000 0.977 -1.838) 2.081 1.318 ( -0.000 -3.742 -0.039) 3.742 1.381 ( -0.000 -1.971 3.455) 3.977 1.473 ( 0.000 4.843 2.982) 5.688 1.678 ( -0.000 -2.733 2.371) 3.618 1.724 ( 0.000 -4.344 -9.142) 10.122 1.741 ( -0.000 -1.679 -1.263) 2.101 1.816 ( 0.000 1.906 0.406) 1.949 1.883 ( 0.000 -0.071 -1.915) 1.916 1.936 ( 0.000 10.734 -0.015) 10.734 2.118 ( -0.000 -2.946 2.818) 4.077 2.225 ( 0.000 1.577 -0.356) 1.617 2.703 ( -0.000 -1.419 1.298) 1.923 2.763 ( -0.000 -2.554 3.403) 4.254 2.791 ( 0.000 0.142 -0.300) 0.332 2.936 ( -0.000 -4.782 -2.929) 5.607 3.195 ( -0.000 0.290 2.747) 2.762 3.404 ( 0.000 4.395 -0.654) 4.444 9.552 ( -0.000 -9.094 1.360) 9.196 9.560 ( -0.000 -9.462 2.163) 9.706 10.037 ( 0.000 3.136 -3.346) 4.586 10.057 ( 0.000 0.932 -1.045) 1.400 10.121 ( 0.000 6.429 -3.688) 7.412 10.140 ( 0.000 4.753 -0.713) 4.806 16.843 ( -0.000 6.063 49.813) 50.181 17.444 ( 0.000 3.852 -0.781) 3.930 17.642 ( 0.000 -2.968 -6.682) 7.312 18.087 ( -0.000 -14.600 -7.568) 16.445 18.104 ( -0.000 -4.299 -5.343) 6.858 18.311 ( 0.000 10.984 2.219) 11.206 18.491 ( -0.000 -23.002 12.019) 25.953 18.629 ( -0.000 -5.108 3.363) 6.116 19.198 ( 0.000 -8.087 -29.950) 31.023 19.778 ( -0.000 -2.309 0.076) 2.311 19.848 ( -0.000 -6.317 -1.825) 6.575 19.916 ( 0.000 7.760 4.150) 8.800 20.201 ( 0.000 5.605 4.043) 6.911 20.725 ( 0.000 21.064 -6.236) 21.968 21.298 ( 0.000 4.198 -7.098) 8.246 21.303 ( 0.000 -2.945 -7.471) 8.030 42.793 ( -0.000 -1.333 0.713) 1.512 42.847 ( -0.000 -2.140 -0.167) 2.147 43.198 ( -0.000 0.310 1.431) 1.464 43.212 ( 0.000 2.349 0.459) 2.393 43.389 ( -0.000 -5.842 -3.474) 6.797 43.841 ( 0.000 13.558 -2.732) 13.831 45.201 ( -0.000 -0.033 0.272) 0.274 45.347 ( 0.000 2.723 -2.578) 3.750 ======================= Grid point 71 (32/42) ======================= q-point: (-0.54 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 0.798 -0.798 -6.278) 6.379 0.925 ( 1.925 -1.925 -7.836) 8.295 0.994 ( -1.454 1.454 -5.384) 5.764 1.056 ( 1.091 -1.091 -7.418) 7.576 1.216 ( 0.932 -0.932 -1.355) 1.891 1.220 ( 2.026 -2.026 1.182) 3.099 1.289 ( -2.786 2.786 3.371) 5.186 1.319 ( -0.738 0.738 1.775) 2.060 1.390 ( 1.473 -1.473 3.578) 4.140 1.550 ( -2.479 2.479 -0.226) 3.514 1.640 ( 1.568 -1.568 2.424) 3.285 1.699 ( 2.951 -2.951 -11.953) 12.661 1.700 ( 0.299 -0.299 0.761) 0.871 1.781 ( -1.488 1.488 -1.591) 2.638 1.882 ( 0.166 -0.166 -0.969) 0.997 2.094 ( 2.529 -2.529 2.762) 4.519 2.119 ( -2.816 2.816 -3.251) 5.141 2.196 ( -3.639 3.639 1.599) 5.389 2.671 ( 0.067 -0.067 1.859) 1.862 2.743 ( 2.838 -2.838 2.782) 4.884 2.801 ( 0.097 -0.097 -1.073) 1.082 2.870 ( 3.213 -3.213 -1.159) 4.690 3.201 ( -0.273 0.273 2.687) 2.714 3.462 ( -3.119 3.119 0.355) 4.425 9.292 ( -1.214 1.214 2.351) 2.912 9.595 ( 11.417 -11.417 0.749) 16.163 10.049 ( 0.547 -0.547 -2.465) 2.584 10.068 ( 1.225 -1.225 -1.497) 2.289 10.097 ( -7.862 7.862 -4.349) 11.939 10.310 ( 1.510 -1.510 -3.270) 3.905 16.911 ( -2.992 2.992 49.696) 49.876 17.467 ( 4.100 -4.100 -2.091) 6.164 17.502 ( -1.115 1.115 -2.493) 2.950 17.813 ( 6.888 -6.888 -6.225) 11.560 18.086 ( 0.677 -0.677 -1.548) 1.820 18.204 ( 6.234 -6.234 1.392) 8.925 18.414 ( -6.670 6.670 0.267) 9.436 18.599 ( -0.931 0.931 3.379) 3.626 19.154 ( 10.113 -10.113 -30.811) 33.968 19.729 ( 0.249 -0.249 -0.166) 0.389 19.748 ( 0.669 -0.669 0.879) 1.291 20.135 ( 5.412 -5.412 4.595) 8.927 20.221 ( -9.796 9.796 3.713) 14.343 20.879 ( -11.542 11.542 -6.961) 17.745 21.286 ( -0.995 0.995 -9.989) 10.088 21.454 ( 4.113 -4.113 -2.538) 6.346 42.763 ( 0.053 -0.053 0.373) 0.380 42.830 ( 2.492 -2.492 0.151) 3.527 43.198 ( -0.372 0.372 0.019) 0.526 43.238 ( -0.811 0.811 -0.215) 1.167 43.326 ( 2.874 -2.874 -4.272) 5.896 43.995 ( -8.705 8.705 -2.125) 12.492 45.200 ( -0.057 0.057 -0.356) 0.365 45.380 ( -1.164 1.164 -3.072) 3.485 ======================= Grid point 81 (33/42) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.000 -0.000 -13.251) 13.251 0.640 ( 0.000 -0.000 -13.251) 13.251 0.868 ( 0.000 -0.000 -8.161) 8.161 0.868 ( 0.000 -0.000 -8.161) 8.161 1.138 ( 0.000 -0.000 -23.745) 23.745 1.196 ( 0.000 -0.000 -0.170) 0.170 1.196 ( 0.000 -0.000 -0.170) 0.170 1.387 ( -0.000 0.000 0.149) 0.149 1.387 ( -0.000 0.000 0.149) 0.149 1.395 ( -0.000 0.000 3.028) 3.028 1.642 ( -0.000 0.000 0.700) 0.700 1.703 ( -0.000 0.000 0.973) 0.973 1.725 ( -0.000 0.000 0.737) 0.737 1.782 ( 0.000 -0.000 -1.325) 1.325 1.782 ( 0.000 -0.000 -1.325) 1.325 2.023 ( 0.000 -0.000 -4.141) 4.141 2.051 ( 0.000 -0.000 -8.088) 8.088 2.321 ( -0.000 0.000 2.258) 2.258 2.714 ( -0.000 0.000 2.244) 2.244 2.714 ( -0.000 0.000 2.244) 2.244 2.792 ( -0.000 0.000 0.074) 0.074 2.792 ( -0.000 0.000 0.074) 0.074 3.276 ( -0.000 0.000 3.336) 3.336 3.587 ( -0.000 0.000 2.200) 2.200 9.350 ( -0.000 0.000 1.626) 1.626 9.350 ( -0.000 0.000 1.626) 1.626 9.933 ( 0.000 -0.000 -5.856) 5.856 9.988 ( 0.000 -0.000 -3.379) 3.379 10.157 ( 0.000 -0.000 -6.453) 6.453 10.157 ( 0.000 -0.000 -6.453) 6.453 17.293 ( 0.000 -0.000 -3.440) 3.440 17.293 ( 0.000 -0.000 -3.440) 3.440 17.749 ( -0.000 0.000 5.252) 5.252 17.937 ( 0.000 -0.000 -54.367) 54.367 18.037 ( 0.000 -0.000 -1.544) 1.544 18.037 ( 0.000 -0.000 -1.544) 1.544 18.183 ( -0.000 0.000 56.585) 56.585 18.588 ( -0.000 0.000 0.953) 0.953 18.588 ( -0.000 0.000 0.953) 0.953 19.602 ( 0.000 -0.000 -4.063) 4.063 19.766 ( -0.000 0.000 1.778) 1.778 20.311 ( -0.000 0.000 4.359) 4.359 20.629 ( -0.000 0.000 18.271) 18.271 21.062 ( 0.000 -0.000 -8.666) 8.666 21.062 ( 0.000 -0.000 -8.666) 8.666 21.224 ( 0.000 -0.000 -8.347) 8.347 42.775 ( -0.000 0.000 1.151) 1.151 42.775 ( -0.000 0.000 1.151) 1.151 43.154 ( 0.000 -0.000 -6.110) 6.110 43.154 ( 0.000 -0.000 -6.110) 6.110 43.186 ( 0.000 -0.000 -0.800) 0.800 44.185 ( 0.000 -0.000 -0.692) 0.692 45.172 ( 0.000 -0.000 -1.587) 1.587 45.316 ( 0.000 -0.000 -4.958) 4.958 ======================= Grid point 82 (34/42) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 0.000 8.088 -0.000) 8.088 0.887 ( 0.000 9.316 -0.000) 9.316 0.905 ( 0.000 4.624 -0.000) 4.624 0.921 ( 0.000 8.347 -0.000) 8.347 1.139 ( 0.000 3.602 -0.000) 3.602 1.299 ( 0.000 4.841 -0.000) 4.841 1.302 ( -0.000 -0.752 0.000) 0.752 1.320 ( -0.000 -0.506 0.000) 0.506 1.356 ( -0.000 -0.537 0.000) 0.537 1.454 ( -0.000 -5.662 0.000) 5.662 1.623 ( 0.000 8.797 -0.000) 8.797 1.695 ( -0.000 -2.182 0.000) 2.182 1.784 ( -0.000 -2.155 0.000) 2.155 1.815 ( 0.000 4.058 -0.000) 4.058 1.832 ( 0.000 2.688 -0.000) 2.688 1.881 ( 0.000 2.793 -0.000) 2.793 2.169 ( -0.000 -5.609 0.000) 5.609 2.170 ( 0.000 4.029 -0.000) 4.029 2.726 ( -0.000 -1.854 0.000) 1.854 2.769 ( -0.000 -1.677 0.000) 1.677 2.791 ( 0.000 0.370 -0.000) 0.370 3.084 ( -0.000 -5.100 0.000) 5.100 3.151 ( 0.000 0.673 -0.000) 0.673 3.352 ( 0.000 1.746 -0.000) 1.746 9.720 ( -0.000 -8.219 0.000) 8.219 9.722 ( -0.000 -8.238 0.000) 8.238 9.926 ( 0.000 10.825 -0.000) 10.825 9.932 ( 0.000 11.702 -0.000) 11.702 10.040 ( 0.000 3.213 -0.000) 3.213 10.061 ( 0.000 3.133 -0.000) 3.133 16.113 ( 0.000 8.227 -0.000) 8.227 17.323 ( 0.000 6.736 -0.000) 6.736 17.662 ( 0.000 8.370 -0.000) 8.370 18.016 ( 0.000 12.152 -0.000) 12.152 18.281 ( -0.000 -7.177 0.000) 7.177 18.368 ( -0.000 -6.274 0.000) 6.274 18.422 ( 0.000 9.547 -0.000) 9.547 19.162 ( -0.000 -37.357 0.000) 37.357 19.491 ( 0.000 3.083 -0.000) 3.083 19.711 ( 0.000 20.584 -0.000) 20.584 19.786 ( 0.000 2.566 -0.000) 2.566 19.889 ( 0.000 2.577 -0.000) 2.577 20.213 ( -0.000 -9.052 0.000) 9.052 20.483 ( 0.000 0.556 -0.000) 0.556 21.364 ( 0.000 0.709 -0.000) 0.709 21.479 ( -0.000 -4.867 0.000) 4.867 42.812 ( -0.000 -1.435 0.000) 1.435 42.893 ( -0.000 -1.328 0.000) 1.328 43.102 ( 0.000 5.324 -0.000) 5.324 43.145 ( 0.000 2.008 -0.000) 2.008 43.560 ( -0.000 -6.782 0.000) 6.782 43.597 ( 0.000 12.565 -0.000) 12.565 45.187 ( 0.000 0.378 -0.000) 0.378 45.301 ( 0.000 3.880 -0.000) 3.880 ======================= Grid point 83 (35/42) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -0.775 2.046 -0.000) 2.187 0.996 ( -2.473 4.793 -0.000) 5.394 1.015 ( 2.441 1.917 0.000) 3.104 1.121 ( 1.096 7.302 -0.000) 7.384 1.198 ( 3.005 -1.161 0.000) 3.222 1.258 ( -3.182 0.246 -0.000) 3.191 1.292 ( 1.397 -5.709 0.000) 5.877 1.304 ( -1.862 0.140 -0.000) 1.867 1.366 ( 2.697 -3.252 0.000) 4.225 1.421 ( -0.387 4.441 -0.000) 4.458 1.649 ( 0.688 -2.195 0.000) 2.300 1.707 ( -2.316 -0.917 -0.000) 2.491 1.776 ( -2.844 1.453 -0.000) 3.194 1.876 ( -1.268 2.903 -0.000) 3.167 1.891 ( 1.365 0.993 0.000) 1.688 1.969 ( 2.136 8.857 -0.000) 9.111 2.110 ( 4.129 -4.540 0.000) 6.137 2.172 ( -5.321 0.164 -0.000) 5.324 2.664 ( -1.103 -1.239 0.000) 1.659 2.766 ( 2.667 -2.372 0.000) 3.569 2.808 ( 0.479 0.664 -0.000) 0.819 2.985 ( 1.835 -5.324 0.000) 5.631 3.162 ( -0.129 0.458 -0.000) 0.476 3.395 ( -1.331 2.963 -0.000) 3.248 9.297 ( -9.055 -4.526 -0.000) 10.123 9.821 ( 13.188 -10.310 0.000) 16.740 9.960 ( -8.785 9.751 -0.000) 13.125 10.081 ( 0.179 0.511 -0.000) 0.542 10.094 ( 1.818 -0.322 0.000) 1.847 10.316 ( 6.646 4.265 0.000) 7.896 16.250 ( -1.854 5.747 -0.000) 6.039 17.445 ( -1.285 5.119 -0.000) 5.278 17.658 ( -4.595 -8.051 0.000) 9.270 18.137 ( -10.650 -2.493 -0.000) 10.938 18.144 ( -0.493 -3.318 0.000) 3.355 18.249 ( -4.015 -0.467 -0.000) 4.042 18.274 ( 3.270 -6.284 0.000) 7.084 18.459 ( -13.725 7.865 -0.000) 15.819 19.597 ( 4.537 0.940 0.000) 4.633 19.652 ( -3.630 -3.009 -0.000) 4.715 19.777 ( -0.459 -2.135 0.000) 2.184 19.963 ( -7.446 10.405 -0.000) 12.795 20.396 ( 25.039 -14.130 0.000) 28.751 20.753 ( -1.414 6.788 -0.000) 6.934 21.379 ( -2.117 2.613 -0.000) 3.363 21.506 ( 7.091 -0.251 0.000) 7.095 42.768 ( -0.864 -0.769 -0.000) 1.157 42.891 ( 3.084 -2.798 0.000) 4.164 43.163 ( -3.817 4.636 -0.000) 6.006 43.176 ( -0.422 1.242 -0.000) 1.311 43.453 ( 2.327 -4.243 0.000) 4.840 43.809 ( -5.577 10.832 -0.000) 12.183 45.194 ( -0.338 0.529 -0.000) 0.628 45.373 ( -0.296 2.561 -0.000) 2.578 ======================= Grid point 88 (36/42) ======================= q-point: (-0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 0.000 0.000 -4.208) 4.208 0.969 ( 0.000 0.000 4.208) 4.208 1.023 ( 0.000 0.000 -4.805) 4.805 1.023 ( 0.000 0.000 4.805) 4.805 1.151 ( 0.000 0.000 -1.096) 1.096 1.151 ( -0.000 -0.000 1.096) 1.096 1.387 ( 0.000 0.000 -6.718) 6.718 1.387 ( 0.000 0.000 6.718) 6.718 1.549 ( 0.000 0.000 -6.764) 6.764 1.549 ( 0.000 0.000 6.764) 6.764 1.562 ( 0.000 0.000 -1.313) 1.313 1.562 ( 0.000 0.000 1.313) 1.313 1.705 ( 0.000 0.000 -1.657) 1.657 1.705 ( 0.000 0.000 1.657) 1.657 1.973 ( -0.000 -0.000 -1.321) 1.321 1.973 ( -0.000 -0.000 1.321) 1.321 2.134 ( 0.000 0.000 -5.713) 5.713 2.134 ( 0.000 0.000 5.713) 5.713 2.715 ( 0.000 0.000 -2.149) 2.149 2.715 ( 0.000 0.000 2.149) 2.149 2.987 ( 0.000 0.000 -4.686) 4.686 2.987 ( 0.000 0.000 4.686) 4.686 3.257 ( 0.000 0.000 -3.236) 3.236 3.257 ( 0.000 0.000 3.236) 3.236 9.365 ( 0.000 0.000 -8.565) 8.565 9.365 ( 0.000 0.000 8.565) 8.565 10.127 ( 0.000 0.000 -1.229) 1.229 10.127 ( 0.000 0.000 1.229) 1.229 10.346 ( 0.000 0.000 -3.541) 3.541 10.346 ( 0.000 0.000 3.541) 3.541 17.490 ( 0.000 0.000 -6.360) 6.360 17.490 ( 0.000 0.000 6.360) 6.360 17.497 ( 0.000 0.000 -4.519) 4.519 17.497 ( 0.000 0.000 4.519) 4.519 17.811 ( 0.000 0.000 -45.435) 45.435 17.811 ( 0.000 0.000 45.435) 45.435 18.126 ( 0.000 0.000 -0.424) 0.424 18.126 ( 0.000 0.000 0.424) 0.424 19.716 ( 0.000 0.000 -0.926) 0.926 19.716 ( 0.000 0.000 0.926) 0.926 19.803 ( 0.000 0.000 -0.102) 0.102 19.803 ( 0.000 0.000 0.102) 0.102 20.586 ( 0.000 0.000 -8.060) 8.060 20.586 ( -0.000 -0.000 8.060) 8.060 21.542 ( 0.000 0.000 -2.697) 2.697 21.542 ( 0.000 0.000 2.697) 2.697 42.793 ( 0.000 0.000 -1.799) 1.799 42.793 ( 0.000 0.000 1.799) 1.799 43.348 ( 0.000 0.000 -7.383) 7.383 43.348 ( 0.000 0.000 7.383) 7.383 43.354 ( 0.000 0.000 -9.530) 9.530 43.354 ( -0.000 -0.000 9.530) 9.530 45.250 ( 0.000 0.000 -2.974) 2.974 45.250 ( 0.000 0.000 2.974) 2.974 ======================= Grid point 96 (37/42) ======================= q-point: (-0.46 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 0.000 -1.183 -8.480) 8.562 0.908 ( 0.000 -2.392 -7.756) 8.116 1.022 ( 0.000 1.109 -7.529) 7.610 1.027 ( 0.000 0.355 -5.891) 5.902 1.186 ( -0.000 -0.551 0.668) 0.866 1.215 ( -0.000 -3.524 1.056) 3.679 1.323 ( -0.000 1.894 2.937) 3.495 1.341 ( 0.000 1.603 1.472) 2.176 1.361 ( -0.000 -0.123 3.141) 3.143 1.570 ( 0.000 2.326 -5.067) 5.575 1.623 ( -0.000 -2.328 2.810) 3.649 1.662 ( 0.000 0.420 -9.184) 9.193 1.704 ( -0.000 -1.464 -0.189) 1.476 1.819 ( 0.000 -0.559 -0.978) 1.126 1.864 ( -0.000 -2.270 -1.286) 2.609 2.062 ( -0.000 -2.065 2.904) 3.563 2.134 ( 0.000 6.779 -2.993) 7.410 2.254 ( 0.000 1.658 0.174) 1.667 2.679 ( -0.000 -0.866 1.690) 1.899 2.702 ( -0.000 -2.776 2.616) 3.814 2.793 ( 0.000 0.004 -0.219) 0.219 2.840 ( -0.000 -4.004 -1.134) 4.162 3.204 ( -0.000 0.360 2.734) 2.758 3.497 ( 0.000 3.917 0.992) 4.041 9.387 ( -0.000 -6.174 1.185) 6.286 9.389 ( -0.000 -6.352 1.435) 6.512 10.046 ( 0.000 -0.754 -1.300) 1.503 10.049 ( 0.000 -0.598 -3.285) 3.339 10.235 ( 0.000 3.806 -4.094) 5.589 10.238 ( 0.000 3.539 -3.700) 5.120 16.943 ( -0.000 3.392 49.732) 49.847 17.472 ( -0.000 -4.305 -5.092) 6.668 17.480 ( -0.000 -10.127 -3.263) 10.640 17.719 ( -0.000 -12.533 3.804) 13.097 18.062 ( 0.000 0.010 -3.247) 3.247 18.153 ( -0.000 -8.213 2.492) 8.583 18.498 ( 0.000 6.480 0.653) 6.513 18.590 ( -0.000 -1.880 1.673) 2.516 19.041 ( 0.000 -5.738 -38.674) 39.098 19.725 ( -0.000 -4.469 -2.654) 5.198 19.742 ( -0.000 -0.949 1.037) 1.406 20.079 ( 0.000 7.199 9.198) 11.680 20.327 ( 0.000 4.984 5.993) 7.795 21.091 ( 0.000 12.827 -7.612) 14.915 21.252 ( 0.000 -1.771 -6.799) 7.026 21.377 ( 0.000 2.763 -6.458) 7.024 42.770 ( -0.000 -0.799 0.408) 0.897 42.793 ( -0.000 -2.588 0.403) 2.619 43.201 ( 0.000 0.052 -0.040) 0.065 43.249 ( 0.000 1.139 -2.576) 2.817 43.294 ( -0.000 -3.180 -3.718) 4.892 44.092 ( 0.000 9.569 -1.464) 9.680 45.201 ( 0.000 0.051 -0.721) 0.723 45.392 ( 0.000 1.556 -3.234) 3.589 ======================= Grid point 108 (38/42) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 0.000 2.666 -0.000) 2.666 0.976 ( 0.000 2.168 -0.000) 2.168 1.032 ( 0.000 4.858 -0.000) 4.858 1.108 ( 0.000 8.343 -0.000) 8.343 1.156 ( -0.000 -0.790 0.000) 0.790 1.283 ( -0.000 -4.946 0.000) 4.946 1.301 ( 0.000 0.769 -0.000) 0.769 1.314 ( -0.000 -0.063 0.000) 0.063 1.322 ( -0.000 -6.675 0.000) 6.675 1.428 ( 0.000 7.117 -0.000) 7.117 1.643 ( -0.000 -2.841 0.000) 2.841 1.735 ( -0.000 -2.339 0.000) 2.339 1.807 ( 0.000 3.873 -0.000) 3.873 1.874 ( 0.000 1.770 -0.000) 1.770 1.906 ( -0.000 -0.410 0.000) 0.410 1.941 ( 0.000 10.231 -0.000) 10.231 2.054 ( -0.000 -5.361 0.000) 5.361 2.232 ( 0.000 2.024 -0.000) 2.024 2.688 ( -0.000 -1.691 0.000) 1.691 2.724 ( -0.000 -2.511 0.000) 2.511 2.796 ( 0.000 0.095 -0.000) 0.095 2.969 ( -0.000 -5.796 0.000) 5.796 3.164 ( 0.000 0.520 -0.000) 0.520 3.410 ( 0.000 3.604 -0.000) 3.604 9.536 ( -0.000 -8.996 0.000) 8.996 9.538 ( -0.000 -8.979 0.000) 8.979 10.067 ( 0.000 2.113 -0.000) 2.113 10.072 ( 0.000 0.037 -0.000) 0.037 10.146 ( 0.000 8.526 -0.000) 8.526 10.161 ( 0.000 6.957 -0.000) 6.957 16.270 ( 0.000 6.588 -0.000) 6.588 17.458 ( 0.000 6.071 -0.000) 6.071 17.713 ( -0.000 -4.683 0.000) 4.683 18.152 ( -0.000 -4.729 0.000) 4.729 18.238 ( -0.000 -5.986 0.000) 5.986 18.286 ( 0.000 12.629 -0.000) 12.629 18.287 ( -0.000 -33.974 0.000) 33.974 18.597 ( -0.000 -2.583 0.000) 2.583 19.543 ( 0.000 1.590 -0.000) 1.590 19.784 ( -0.000 -2.260 0.000) 2.260 19.828 ( -0.000 -0.718 0.000) 0.718 19.867 ( -0.000 -5.349 0.000) 5.349 20.162 ( 0.000 4.137 -0.000) 4.137 20.796 ( 0.000 22.099 -0.000) 22.099 21.389 ( -0.000 -3.720 0.000) 3.720 21.403 ( 0.000 2.729 -0.000) 2.729 42.785 ( -0.000 -1.129 0.000) 1.129 42.849 ( -0.000 -2.811 0.000) 2.811 43.180 ( 0.000 1.351 -0.000) 1.351 43.206 ( 0.000 4.371 -0.000) 4.371 43.428 ( -0.000 -5.646 0.000) 5.646 43.871 ( 0.000 13.127 -0.000) 13.127 45.198 ( 0.000 0.581 -0.000) 0.581 45.375 ( 0.000 3.173 -0.000) 3.173 ======================= Grid point 111 (39/42) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -0.974 0.974 -0.000) 1.377 1.020 ( 0.848 -0.848 0.000) 1.199 1.067 ( -2.450 2.450 -0.000) 3.464 1.163 ( 2.123 -2.123 0.000) 3.002 1.195 ( 2.831 -2.831 0.000) 4.004 1.236 ( -2.906 2.906 -0.000) 4.109 1.266 ( 4.784 -4.784 0.000) 6.766 1.274 ( -1.734 1.734 -0.000) 2.452 1.320 ( -1.054 1.054 -0.000) 1.491 1.538 ( -4.523 4.523 -0.000) 6.396 1.605 ( 1.881 -1.881 0.000) 2.660 1.691 ( 0.280 -0.280 0.000) 0.397 1.800 ( -1.367 1.367 -0.000) 1.933 1.886 ( 0.420 -0.420 0.000) 0.594 1.898 ( 0.036 -0.036 0.000) 0.051 2.011 ( 4.512 -4.512 0.000) 6.381 2.155 ( -3.629 3.629 -0.000) 5.132 2.181 ( -3.929 3.929 -0.000) 5.557 2.650 ( 0.074 -0.074 0.000) 0.105 2.712 ( 2.580 -2.580 0.000) 3.649 2.815 ( 0.407 -0.407 0.000) 0.575 2.884 ( 3.688 -3.688 0.000) 5.215 3.170 ( -0.235 0.235 -0.000) 0.332 3.456 ( -2.529 2.529 -0.000) 3.577 9.266 ( -1.800 1.800 -0.000) 2.546 9.587 ( 11.526 -11.526 0.000) 16.300 10.072 ( 1.309 -1.309 0.000) 1.851 10.084 ( -0.090 0.090 -0.000) 0.128 10.144 ( -7.767 7.767 -0.000) 10.984 10.346 ( 1.153 -1.153 0.000) 1.631 16.344 ( -3.137 3.137 -0.000) 4.436 17.488 ( 4.128 -4.128 0.000) 5.837 17.532 ( -3.043 3.043 -0.000) 4.303 17.879 ( 15.011 -15.011 0.000) 21.229 18.104 ( 0.800 -0.800 0.000) 1.132 18.166 ( 3.693 -3.693 0.000) 5.223 18.411 ( -6.822 6.822 -0.000) 9.648 18.566 ( -2.031 2.031 -0.000) 2.872 19.580 ( 2.394 -2.394 0.000) 3.386 19.660 ( -3.991 3.991 -0.000) 5.645 19.738 ( 0.871 -0.871 0.000) 1.231 20.069 ( 13.000 -13.000 0.000) 18.385 20.182 ( -7.892 7.892 -0.000) 11.161 20.963 ( -11.920 11.920 -0.000) 16.858 21.434 ( -2.294 2.294 -0.000) 3.244 21.462 ( 5.058 -5.058 0.000) 7.153 42.760 ( -0.001 0.001 -0.000) 0.001 42.828 ( 2.885 -2.885 0.000) 4.080 43.195 ( -0.593 0.593 -0.000) 0.839 43.242 ( -2.859 2.859 -0.000) 4.043 43.372 ( 3.139 -3.139 0.000) 4.439 44.018 ( -8.081 8.081 -0.000) 11.428 45.204 ( -0.421 0.421 -0.000) 0.595 45.414 ( -1.331 1.331 -0.000) 1.882 ======================= Grid point 124 (40/42) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 0.000 -0.000 -9.426) 9.426 0.879 ( 0.000 -0.000 -9.426) 9.426 1.030 ( 0.000 -0.000 -6.935) 6.935 1.030 ( 0.000 -0.000 -6.935) 6.935 1.178 ( -0.000 0.000 2.005) 2.005 1.178 ( -0.000 0.000 2.005) 2.005 1.351 ( -0.000 0.000 1.307) 1.307 1.359 ( -0.000 0.000 2.487) 2.487 1.359 ( -0.000 0.000 2.487) 2.487 1.569 ( 0.000 -0.000 -16.252) 16.252 1.595 ( -0.000 0.000 3.327) 3.327 1.685 ( -0.000 0.000 0.671) 0.671 1.720 ( 0.000 -0.000 -1.339) 1.339 1.811 ( 0.000 -0.000 -1.307) 1.307 1.811 ( 0.000 -0.000 -1.307) 1.307 2.041 ( -0.000 0.000 2.751) 2.751 2.196 ( 0.000 -0.000 -5.328) 5.328 2.286 ( -0.000 0.000 0.971) 0.971 2.669 ( -0.000 0.000 1.836) 1.836 2.669 ( -0.000 0.000 1.836) 1.836 2.793 ( 0.000 -0.000 -0.099) 0.099 2.793 ( 0.000 -0.000 -0.099) 0.099 3.208 ( -0.000 0.000 2.827) 2.827 3.542 ( -0.000 0.000 1.882) 1.882 9.319 ( -0.000 0.000 1.157) 1.157 9.319 ( -0.000 0.000 1.157) 1.157 10.035 ( 0.000 -0.000 -0.987) 0.987 10.043 ( 0.000 -0.000 -4.130) 4.130 10.275 ( 0.000 -0.000 -4.253) 4.253 10.275 ( 0.000 -0.000 -4.253) 4.253 16.979 ( -0.000 0.000 49.783) 49.783 17.352 ( 0.000 -0.000 -1.986) 1.986 17.352 ( 0.000 -0.000 -1.986) 1.986 17.650 ( -0.000 0.000 3.802) 3.802 18.071 ( 0.000 -0.000 -1.437) 1.437 18.071 ( 0.000 -0.000 -1.437) 1.437 18.566 ( -0.000 0.000 0.920) 0.920 18.566 ( -0.000 0.000 0.920) 0.920 18.979 ( 0.000 -0.000 -42.012) 42.012 19.678 ( 0.000 -0.000 -2.808) 2.808 19.733 ( -0.000 0.000 1.279) 1.279 20.165 ( -0.000 0.000 9.964) 9.964 20.381 ( -0.000 0.000 6.660) 6.660 21.233 ( 0.000 -0.000 -6.729) 6.729 21.233 ( 0.000 -0.000 -6.729) 6.729 21.400 ( 0.000 -0.000 -7.457) 7.457 42.762 ( -0.000 0.000 0.270) 0.270 42.762 ( -0.000 0.000 0.270) 0.270 43.201 ( 0.000 -0.000 -0.577) 0.577 43.260 ( 0.000 -0.000 -3.735) 3.735 43.260 ( 0.000 -0.000 -3.735) 3.735 44.197 ( 0.000 -0.000 -0.470) 0.470 45.202 ( 0.000 -0.000 -1.119) 1.119 45.409 ( 0.000 -0.000 -3.457) 3.457 ======================= Grid point 137 (41/42) ======================= q-point: ( 0.42 0.58 -0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 0.000 0.433 -0.000) 0.433 1.000 ( 0.000 0.314 -0.000) 0.314 1.100 ( 0.000 1.833 -0.000) 1.833 1.129 ( -0.000 -1.455 0.000) 1.455 1.186 ( -0.000 -3.802 0.000) 3.802 1.192 ( -0.000 -4.999 0.000) 4.999 1.252 ( 0.000 5.375 -0.000) 5.375 1.315 ( 0.000 0.053 -0.000) 0.053 1.326 ( 0.000 1.192 -0.000) 1.192 1.582 ( 0.000 7.161 -0.000) 7.161 1.583 ( -0.000 -2.696 0.000) 2.696 1.694 ( -0.000 -1.479 0.000) 1.479 1.830 ( -0.000 -0.116 0.000) 0.116 1.877 ( -0.000 -2.227 0.000) 2.227 1.897 ( 0.000 0.582 -0.000) 0.582 1.949 ( -0.000 -4.458 0.000) 4.458 2.161 ( 0.000 8.881 -0.000) 8.881 2.260 ( 0.000 0.891 -0.000) 0.891 2.659 ( -0.000 -1.026 0.000) 1.026 2.673 ( -0.000 -2.148 0.000) 2.148 2.796 ( -0.000 -0.115 0.000) 0.115 2.853 ( -0.000 -4.924 0.000) 4.924 3.172 ( 0.000 0.277 -0.000) 0.277 3.485 ( 0.000 3.119 -0.000) 3.119 9.373 ( -0.000 -6.062 0.000) 6.062 9.374 ( -0.000 -6.154 0.000) 6.154 10.056 ( -0.000 -1.152 0.000) 1.152 10.085 ( 0.000 0.299 -0.000) 0.299 10.278 ( 0.000 4.161 -0.000) 4.161 10.280 ( 0.000 3.954 -0.000) 3.954 16.377 ( 0.000 3.579 -0.000) 3.579 17.514 ( -0.000 -11.435 0.000) 11.435 17.564 ( 0.000 3.900 -0.000) 3.900 17.634 ( -0.000 -24.126 0.000) 24.126 18.094 ( -0.000 -1.084 0.000) 1.084 18.131 ( -0.000 -3.967 0.000) 3.967 18.490 ( 0.000 6.510 -0.000) 6.510 18.573 ( -0.000 -1.308 0.000) 1.308 19.545 ( -0.000 -1.318 0.000) 1.318 19.733 ( -0.000 -1.701 0.000) 1.701 19.754 ( -0.000 -4.265 0.000) 4.265 19.888 ( 0.000 5.746 -0.000) 5.746 20.268 ( 0.000 4.370 -0.000) 4.370 21.176 ( 0.000 12.817 -0.000) 12.817 21.329 ( -0.000 -1.978 0.000) 1.978 21.460 ( 0.000 2.368 -0.000) 2.368 42.766 ( -0.000 -0.635 0.000) 0.635 42.789 ( -0.000 -2.564 0.000) 2.564 43.201 ( 0.000 0.655 -0.000) 0.655 43.276 ( 0.000 2.336 -0.000) 2.336 43.334 ( -0.000 -3.201 0.000) 3.201 44.107 ( 0.000 8.749 -0.000) 8.749 45.209 ( 0.000 0.453 -0.000) 0.453 45.428 ( 0.000 1.787 -0.000) 1.787 ======================= Grid point 164 (42/42) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 0.000 -0.000 -0.000) 0.000 1.001 ( 0.000 -0.000 -0.000) 0.000 1.110 ( 0.000 -0.000 -0.000) 0.000 1.110 ( 0.000 -0.000 -0.000) 0.000 1.145 ( 0.000 -0.000 -0.000) 0.000 1.145 ( 0.000 -0.000 -0.000) 0.000 1.315 ( 0.000 -0.000 -0.000) 0.000 1.315 ( 0.000 -0.000 -0.000) 0.000 1.338 ( 0.000 -0.000 -0.000) 0.000 1.549 ( 0.000 -0.000 -0.000) 0.000 1.678 ( 0.000 -0.000 -0.000) 0.000 1.683 ( 0.000 -0.000 -0.000) 0.000 1.827 ( 0.000 -0.000 -0.000) 0.000 1.827 ( 0.000 -0.000 -0.000) 0.000 1.902 ( 0.000 -0.000 -0.000) 0.000 1.903 ( -0.000 0.000 0.000) 0.000 2.255 ( -0.000 0.000 0.000) 0.000 2.277 ( 0.000 -0.000 -0.000) 0.000 2.648 ( 0.000 -0.000 -0.000) 0.000 2.648 ( 0.000 -0.000 -0.000) 0.000 2.794 ( 0.000 -0.000 -0.000) 0.000 2.794 ( 0.000 -0.000 -0.000) 0.000 3.175 ( 0.000 -0.000 -0.000) 0.000 3.520 ( 0.000 -0.000 -0.000) 0.000 9.307 ( 0.000 -0.000 -0.000) 0.000 9.307 ( 0.000 -0.000 -0.000) 0.000 10.041 ( 0.000 -0.000 -0.000) 0.000 10.088 ( 0.000 -0.000 -0.000) 0.000 10.321 ( 0.000 -0.000 -0.000) 0.000 10.321 ( 0.000 -0.000 -0.000) 0.000 16.414 ( 0.000 -0.000 -0.000) 0.000 17.373 ( 0.000 -0.000 -0.000) 0.000 17.373 ( 0.000 -0.000 -0.000) 0.000 17.607 ( 0.000 -0.000 -0.000) 0.000 18.087 ( 0.000 -0.000 -0.000) 0.000 18.087 ( 0.000 -0.000 -0.000) 0.000 18.556 ( 0.000 -0.000 -0.000) 0.000 18.556 ( 0.000 -0.000 -0.000) 0.000 19.521 ( 0.000 -0.000 -0.000) 0.000 19.709 ( 0.000 -0.000 -0.000) 0.000 19.719 ( 0.000 -0.000 -0.000) 0.000 19.967 ( 0.000 -0.000 -0.000) 0.000 20.315 ( 0.000 -0.000 -0.000) 0.000 21.309 ( 0.000 -0.000 -0.000) 0.000 21.309 ( 0.000 -0.000 -0.000) 0.000 21.487 ( 0.000 -0.000 -0.000) 0.000 42.759 ( 0.000 -0.000 -0.000) 0.000 42.759 ( 0.000 -0.000 -0.000) 0.000 43.208 ( 0.000 -0.000 -0.000) 0.000 43.301 ( 0.000 -0.000 -0.000) 0.000 43.301 ( 0.000 -0.000 -0.000) 0.000 44.203 ( 0.000 -0.000 -0.000) 0.000 45.214 ( 0.000 -0.000 -0.000) 0.000 45.446 ( 0.000 -0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15552 10.0 12.847 12.847 21.220 0.000 -0.000 0.000 3/15552 20.0 3.778 3.778 5.764 0.000 -0.000 0.000 3/15552 30.0 2.220 2.220 3.232 0.000 -0.000 0.000 3/15552 40.0 1.585 1.585 2.257 0.000 -0.000 0.000 3/15552 50.0 1.240 1.240 1.744 0.000 -0.000 0.000 3/15552 60.0 1.024 1.024 1.426 0.000 -0.000 0.000 3/15552 70.0 0.875 0.875 1.208 0.000 -0.000 0.000 3/15552 80.0 0.766 0.766 1.048 0.000 -0.000 0.000 3/15552 90.0 0.682 0.682 0.926 0.000 -0.000 0.000 3/15552 100.0 0.614 0.614 0.829 0.000 -0.000 0.000 3/15552 110.0 0.558 0.558 0.750 0.000 -0.000 0.000 3/15552 120.0 0.511 0.511 0.685 0.000 -0.000 0.000 3/15552 130.0 0.471 0.471 0.630 0.000 -0.000 0.000 3/15552 140.0 0.437 0.437 0.583 0.000 -0.000 0.000 3/15552 150.0 0.407 0.407 0.542 0.000 -0.000 0.000 3/15552 160.0 0.381 0.381 0.507 0.000 -0.000 0.000 3/15552 170.0 0.358 0.358 0.476 0.000 -0.000 0.000 3/15552 180.0 0.338 0.338 0.449 0.000 -0.000 0.000 3/15552 190.0 0.320 0.320 0.425 0.000 -0.000 0.000 3/15552 200.0 0.303 0.303 0.403 0.000 -0.000 0.000 3/15552 210.0 0.288 0.288 0.384 0.000 -0.000 0.000 3/15552 220.0 0.275 0.275 0.367 0.000 -0.000 0.000 3/15552 230.0 0.263 0.263 0.351 0.000 -0.000 0.000 3/15552 240.0 0.252 0.252 0.336 0.000 -0.000 0.000 3/15552 250.0 0.242 0.242 0.323 0.000 -0.000 0.000 3/15552 260.0 0.232 0.232 0.311 0.000 -0.000 0.000 3/15552 270.0 0.223 0.223 0.299 0.000 -0.000 0.000 3/15552 280.0 0.215 0.215 0.289 0.000 -0.000 0.000 3/15552 290.0 0.208 0.208 0.279 0.000 -0.000 0.000 3/15552 300.0 0.201 0.201 0.270 0.000 -0.000 0.000 3/15552 310.0 0.195 0.195 0.262 0.000 -0.000 0.000 3/15552 320.0 0.188 0.188 0.254 0.000 -0.000 0.000 3/15552 330.0 0.183 0.183 0.246 0.000 -0.000 0.000 3/15552 340.0 0.177 0.177 0.239 0.000 -0.000 0.000 3/15552 350.0 0.172 0.172 0.233 0.000 -0.000 0.000 3/15552 360.0 0.168 0.168 0.226 0.000 -0.000 0.000 3/15552 370.0 0.163 0.163 0.220 0.000 -0.000 0.000 3/15552 380.0 0.159 0.159 0.215 0.000 -0.000 0.000 3/15552 390.0 0.155 0.155 0.210 0.000 -0.000 0.000 3/15552 400.0 0.151 0.151 0.205 0.000 -0.000 0.000 3/15552 410.0 0.147 0.147 0.200 0.000 -0.000 0.000 3/15552 420.0 0.144 0.144 0.195 0.000 -0.000 0.000 3/15552 430.0 0.140 0.140 0.191 0.000 -0.000 0.000 3/15552 440.0 0.137 0.137 0.187 0.000 -0.000 0.000 3/15552 450.0 0.134 0.134 0.183 0.000 -0.000 0.000 3/15552 460.0 0.131 0.131 0.179 0.000 -0.000 0.000 3/15552 470.0 0.129 0.129 0.175 0.000 -0.000 0.000 3/15552 480.0 0.126 0.126 0.172 0.000 -0.000 0.000 3/15552 490.0 0.123 0.123 0.168 0.000 -0.000 0.000 3/15552 500.0 0.121 0.121 0.165 0.000 -0.000 0.000 3/15552 510.0 0.119 0.119 0.162 0.000 -0.000 0.000 3/15552 520.0 0.116 0.116 0.159 0.000 -0.000 0.000 3/15552 530.0 0.114 0.114 0.156 0.000 -0.000 0.000 3/15552 540.0 0.112 0.112 0.153 0.000 -0.000 0.000 3/15552 550.0 0.110 0.110 0.151 0.000 -0.000 0.000 3/15552 560.0 0.108 0.108 0.148 0.000 -0.000 0.000 3/15552 570.0 0.106 0.106 0.145 0.000 -0.000 0.000 3/15552 580.0 0.105 0.105 0.143 0.000 -0.000 0.000 3/15552 590.0 0.103 0.103 0.141 0.000 -0.000 0.000 3/15552 600.0 0.101 0.101 0.138 0.000 -0.000 0.000 3/15552 610.0 0.099 0.099 0.136 0.000 -0.000 0.000 3/15552 620.0 0.098 0.098 0.134 0.000 -0.000 0.000 3/15552 630.0 0.096 0.096 0.132 0.000 -0.000 0.000 3/15552 640.0 0.095 0.095 0.130 0.000 -0.000 0.000 3/15552 650.0 0.093 0.093 0.128 0.000 -0.000 0.000 3/15552 660.0 0.092 0.092 0.126 0.000 -0.000 0.000 3/15552 670.0 0.091 0.091 0.124 0.000 -0.000 0.000 3/15552 680.0 0.089 0.089 0.123 0.000 -0.000 0.000 3/15552 690.0 0.088 0.088 0.121 0.000 -0.000 0.000 3/15552 700.0 0.087 0.087 0.119 0.000 -0.000 0.000 3/15552 710.0 0.086 0.086 0.118 0.000 -0.000 0.000 3/15552 720.0 0.084 0.084 0.116 0.000 -0.000 0.000 3/15552 730.0 0.083 0.083 0.115 0.000 -0.000 0.000 3/15552 740.0 0.082 0.082 0.113 0.000 -0.000 0.000 3/15552 750.0 0.081 0.081 0.112 0.000 -0.000 0.000 3/15552 760.0 0.080 0.080 0.110 0.000 -0.000 0.000 3/15552 770.0 0.079 0.079 0.109 0.000 -0.000 0.000 3/15552 780.0 0.078 0.078 0.107 0.000 -0.000 0.000 3/15552 790.0 0.077 0.077 0.106 0.000 -0.000 0.000 3/15552 800.0 0.076 0.076 0.105 0.000 -0.000 0.000 3/15552 810.0 0.075 0.075 0.104 0.000 -0.000 0.000 3/15552 820.0 0.074 0.074 0.102 0.000 -0.000 0.000 3/15552 830.0 0.073 0.073 0.101 0.000 -0.000 0.000 3/15552 840.0 0.073 0.073 0.100 0.000 -0.000 0.000 3/15552 850.0 0.072 0.072 0.099 0.000 -0.000 0.000 3/15552 860.0 0.071 0.071 0.098 0.000 -0.000 0.000 3/15552 870.0 0.070 0.070 0.097 0.000 -0.000 0.000 3/15552 880.0 0.069 0.069 0.096 0.000 -0.000 0.000 3/15552 890.0 0.069 0.069 0.095 0.000 -0.000 0.000 3/15552 900.0 0.068 0.068 0.094 0.000 -0.000 0.000 3/15552 910.0 0.067 0.067 0.093 0.000 -0.000 0.000 3/15552 920.0 0.066 0.066 0.092 0.000 -0.000 0.000 3/15552 930.0 0.066 0.066 0.091 0.000 -0.000 0.000 3/15552 940.0 0.065 0.065 0.090 0.000 -0.000 0.000 3/15552 950.0 0.064 0.064 0.089 0.000 -0.000 0.000 3/15552 960.0 0.064 0.064 0.088 0.000 -0.000 0.000 3/15552 970.0 0.063 0.063 0.087 0.000 -0.000 0.000 3/15552 980.0 0.062 0.062 0.086 0.000 -0.000 0.000 3/15552 990.0 0.062 0.062 0.085 0.000 -0.000 0.000 3/15552 1000.0 0.061 0.061 0.084 0.000 -0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m2624.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:14:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|