----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:01:34]------------------------- 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 -3.896392940000000 3.896392940000000 6.633685295000000 b 3.896392940000000 -3.896392940000000 6.633685295000000 c 3.896392940000000 3.896392940000000 -6.633685295000000 Atomic positions (fractional): *1 S 0.50292532720863 0.00292532720863 0.78461200025053 32.065 2 S 0.78168667304189 0.28168667304189 0.78461200025053 32.065 3 S 0.49707467279137 0.99707467279137 0.21538799974947 32.065 4 S 0.28168667304189 0.49707467279137 0.50000000000000 32.065 5 S 0.99707467279137 0.78168667304189 0.50000000000000 32.065 6 S 0.71831332695811 0.50292532720863 0.50000000000000 32.065 7 S 0.00292532720863 0.21831332695811 0.50000000000000 32.065 8 S 0.21831332695811 0.71831332695811 0.21538799974947 32.065 *9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 *11 Mn 0.25000000000000 0.75000000000000 0.50000000000000 54.938 12 Mn 0.75000000000000 0.25000000000000 0.50000000000000 54.938 *13 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 14 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 *15 La 0.33509719233523 0.16490280766477 0.50000000000000 138.905 16 La 0.83509719233523 0.33509719233523 0.17019438467046 138.905 17 La 0.16490280766477 0.66490280766477 0.82980561532954 138.905 18 La 0.66490280766477 0.83509719233523 0.50000000000000 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.792785880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.792785880000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.267370590000001 Atomic positions (fractional): *1 S 0.64230600012526 0.14230600012526 0.36061932708337 32.065 > 1 2 S 0.14230600012526 0.64230600012526 0.13938067291663 32.065 > 2 3 S 0.85769399987474 0.35769399987474 0.13938067291663 32.065 > 3 4 S 0.35769399987474 0.14230600012526 0.13938067291663 32.065 > 4 5 S 0.64230600012526 0.85769399987474 0.13938067291663 32.065 > 5 6 S 0.14230600012526 0.35769399987474 0.36061932708337 32.065 > 6 7 S 0.85769399987474 0.64230600012526 0.36061932708337 32.065 > 7 8 S 0.35769399987474 0.85769399987474 0.36061932708337 32.065 > 8 *9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 9 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 10 11 S 0.14230600012526 0.64230600012526 0.86061932708337 32.065 > 1 12 S 0.64230600012526 0.14230600012526 0.63938067291663 32.065 > 2 13 S 0.35769399987474 0.85769399987474 0.63938067291663 32.065 > 3 14 S 0.85769399987474 0.64230600012526 0.63938067291663 32.065 > 4 15 S 0.14230600012526 0.35769399987474 0.63938067291663 32.065 > 5 16 S 0.64230600012526 0.85769399987474 0.86061932708337 32.065 > 6 17 S 0.35769399987474 0.14230600012526 0.86061932708337 32.065 > 7 18 S 0.85769399987474 0.35769399987474 0.86061932708337 32.065 > 8 19 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 9 20 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 10 *21 Mn 0.50000000000000 0.00000000000000 0.25000000000000 54.938 > 11 22 Mn 0.00000000000000 0.50000000000000 0.25000000000000 54.938 > 12 23 Mn 0.00000000000000 0.50000000000000 0.75000000000000 54.938 > 11 24 Mn 0.50000000000000 0.00000000000000 0.75000000000000 54.938 > 12 *25 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 13 26 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 14 27 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 13 28 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 14 *29 La 0.16490280766477 0.33509719233523 0.00000000000000 138.905 > 15 30 La 0.33509719233523 0.83509719233523 0.00000000000000 138.905 > 16 31 La 0.66490280766477 0.16490280766477 0.00000000000000 138.905 > 17 32 La 0.83509719233523 0.66490280766477 0.00000000000000 138.905 > 18 33 La 0.66490280766477 0.83509719233523 0.50000000000000 138.905 > 15 34 La 0.83509719233523 0.33509719233523 0.50000000000000 138.905 > 16 35 La 0.16490280766477 0.66490280766477 0.50000000000000 138.905 > 17 36 La 0.33509719233523 0.16490280766477 0.50000000000000 138.905 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.585571760000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.585571760000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.267370590000001 Atomic positions (fractional): *1 S 0.32115300006263 0.07115300006263 0.36061932708337 32.065 > 1 2 S 0.82115300006263 0.07115300006263 0.36061932708337 32.065 > 1 3 S 0.32115300006263 0.57115300006263 0.36061932708337 32.065 > 1 4 S 0.82115300006263 0.57115300006263 0.36061932708337 32.065 > 1 5 S 0.07115300006263 0.32115300006263 0.13938067291663 32.065 > 2 6 S 0.57115300006263 0.32115300006263 0.13938067291663 32.065 > 2 7 S 0.07115300006263 0.82115300006263 0.13938067291663 32.065 > 2 8 S 0.57115300006263 0.82115300006263 0.13938067291663 32.065 > 2 9 S 0.42884699993737 0.17884699993737 0.13938067291663 32.065 > 3 10 S 0.92884699993737 0.17884699993737 0.13938067291663 32.065 > 3 11 S 0.42884699993737 0.67884699993737 0.13938067291663 32.065 > 3 12 S 0.92884699993737 0.67884699993737 0.13938067291663 32.065 > 3 13 S 0.17884699993737 0.07115300006263 0.13938067291663 32.065 > 4 14 S 0.67884699993737 0.07115300006263 0.13938067291663 32.065 > 4 15 S 0.17884699993737 0.57115300006263 0.13938067291663 32.065 > 4 16 S 0.67884699993737 0.57115300006263 0.13938067291663 32.065 > 4 17 S 0.32115300006263 0.42884699993737 0.13938067291663 32.065 > 5 18 S 0.82115300006263 0.42884699993737 0.13938067291663 32.065 > 5 19 S 0.32115300006263 0.92884699993737 0.13938067291663 32.065 > 5 20 S 0.82115300006263 0.92884699993737 0.13938067291663 32.065 > 5 21 S 0.07115300006263 0.17884699993737 0.36061932708337 32.065 > 6 22 S 0.57115300006263 0.17884699993737 0.36061932708337 32.065 > 6 23 S 0.07115300006263 0.67884699993737 0.36061932708337 32.065 > 6 24 S 0.57115300006263 0.67884699993737 0.36061932708337 32.065 > 6 25 S 0.42884699993737 0.32115300006263 0.36061932708337 32.065 > 7 26 S 0.92884699993737 0.32115300006263 0.36061932708337 32.065 > 7 27 S 0.42884699993737 0.82115300006263 0.36061932708337 32.065 > 7 28 S 0.92884699993737 0.82115300006263 0.36061932708337 32.065 > 7 29 S 0.17884699993737 0.42884699993737 0.36061932708337 32.065 > 8 30 S 0.67884699993737 0.42884699993737 0.36061932708337 32.065 > 8 31 S 0.17884699993737 0.92884699993737 0.36061932708337 32.065 > 8 32 S 0.67884699993737 0.92884699993737 0.36061932708337 32.065 > 8 *33 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 9 34 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 9 35 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 9 36 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 9 37 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 10 38 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 10 39 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 10 40 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 10 41 S 0.07115300006263 0.32115300006263 0.86061932708337 32.065 > 1 42 S 0.57115300006263 0.32115300006263 0.86061932708337 32.065 > 1 43 S 0.07115300006263 0.82115300006263 0.86061932708337 32.065 > 1 44 S 0.57115300006263 0.82115300006263 0.86061932708337 32.065 > 1 45 S 0.32115300006263 0.07115300006263 0.63938067291663 32.065 > 2 46 S 0.82115300006263 0.07115300006263 0.63938067291663 32.065 > 2 47 S 0.32115300006263 0.57115300006263 0.63938067291663 32.065 > 2 48 S 0.82115300006263 0.57115300006263 0.63938067291663 32.065 > 2 49 S 0.17884699993737 0.42884699993737 0.63938067291663 32.065 > 3 50 S 0.67884699993737 0.42884699993737 0.63938067291663 32.065 > 3 51 S 0.17884699993737 0.92884699993737 0.63938067291663 32.065 > 3 52 S 0.67884699993737 0.92884699993737 0.63938067291663 32.065 > 3 53 S 0.42884699993737 0.32115300006263 0.63938067291663 32.065 > 4 54 S 0.92884699993737 0.32115300006263 0.63938067291663 32.065 > 4 55 S 0.42884699993737 0.82115300006263 0.63938067291663 32.065 > 4 56 S 0.92884699993737 0.82115300006263 0.63938067291663 32.065 > 4 57 S 0.07115300006263 0.17884699993737 0.63938067291663 32.065 > 5 58 S 0.57115300006263 0.17884699993737 0.63938067291663 32.065 > 5 59 S 0.07115300006263 0.67884699993737 0.63938067291663 32.065 > 5 60 S 0.57115300006263 0.67884699993737 0.63938067291663 32.065 > 5 61 S 0.32115300006263 0.42884699993737 0.86061932708337 32.065 > 6 62 S 0.82115300006263 0.42884699993737 0.86061932708337 32.065 > 6 63 S 0.32115300006263 0.92884699993737 0.86061932708337 32.065 > 6 64 S 0.82115300006263 0.92884699993737 0.86061932708337 32.065 > 6 65 S 0.17884699993737 0.07115300006263 0.86061932708337 32.065 > 7 66 S 0.67884699993737 0.07115300006263 0.86061932708337 32.065 > 7 67 S 0.17884699993737 0.57115300006263 0.86061932708337 32.065 > 7 68 S 0.67884699993737 0.57115300006263 0.86061932708337 32.065 > 7 69 S 0.42884699993737 0.17884699993737 0.86061932708337 32.065 > 8 70 S 0.92884699993737 0.17884699993737 0.86061932708337 32.065 > 8 71 S 0.42884699993737 0.67884699993737 0.86061932708337 32.065 > 8 72 S 0.92884699993737 0.67884699993737 0.86061932708337 32.065 > 8 73 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 9 74 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 9 75 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 9 76 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 9 77 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 10 78 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 10 79 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 10 80 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 10 *81 Mn 0.25000000000000 0.00000000000000 0.25000000000000 54.938 > 11 82 Mn 0.75000000000000 0.00000000000000 0.25000000000000 54.938 > 11 83 Mn 0.25000000000000 0.50000000000000 0.25000000000000 54.938 > 11 84 Mn 0.75000000000000 0.50000000000000 0.25000000000000 54.938 > 11 85 Mn 0.00000000000000 0.25000000000000 0.25000000000000 54.938 > 12 86 Mn 0.50000000000000 0.25000000000000 0.25000000000000 54.938 > 12 87 Mn 0.00000000000000 0.75000000000000 0.25000000000000 54.938 > 12 88 Mn 0.50000000000000 0.75000000000000 0.25000000000000 54.938 > 12 89 Mn 0.00000000000000 0.25000000000000 0.75000000000000 54.938 > 11 90 Mn 0.50000000000000 0.25000000000000 0.75000000000000 54.938 > 11 91 Mn 0.00000000000000 0.75000000000000 0.75000000000000 54.938 > 11 92 Mn 0.50000000000000 0.75000000000000 0.75000000000000 54.938 > 11 93 Mn 0.25000000000000 0.00000000000000 0.75000000000000 54.938 > 12 94 Mn 0.75000000000000 0.00000000000000 0.75000000000000 54.938 > 12 95 Mn 0.25000000000000 0.50000000000000 0.75000000000000 54.938 > 12 96 Mn 0.75000000000000 0.50000000000000 0.75000000000000 54.938 > 12 *97 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 13 98 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 13 99 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 13 100 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 13 101 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 14 102 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 14 103 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 14 104 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 14 105 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 13 106 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 13 107 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 13 108 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 13 109 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 14 110 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 14 111 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 14 112 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 14 *113 La 0.08245140383238 0.16754859616762 0.00000000000000 138.905 > 15 114 La 0.58245140383238 0.16754859616762 0.00000000000000 138.905 > 15 115 La 0.08245140383238 0.66754859616762 0.00000000000000 138.905 > 15 116 La 0.58245140383238 0.66754859616762 0.00000000000000 138.905 > 15 117 La 0.16754859616762 0.41754859616762 0.00000000000000 138.905 > 16 118 La 0.66754859616762 0.41754859616762 0.00000000000000 138.905 > 16 119 La 0.16754859616762 0.91754859616762 0.00000000000000 138.905 > 16 120 La 0.66754859616762 0.91754859616762 0.00000000000000 138.905 > 16 121 La 0.33245140383238 0.08245140383238 0.00000000000000 138.905 > 17 122 La 0.83245140383238 0.08245140383238 0.00000000000000 138.905 > 17 123 La 0.33245140383238 0.58245140383238 0.00000000000000 138.905 > 17 124 La 0.83245140383238 0.58245140383238 0.00000000000000 138.905 > 17 125 La 0.41754859616762 0.33245140383238 0.00000000000000 138.905 > 18 126 La 0.91754859616762 0.33245140383238 0.00000000000000 138.905 > 18 127 La 0.41754859616762 0.83245140383238 0.00000000000000 138.905 > 18 128 La 0.91754859616762 0.83245140383238 0.00000000000000 138.905 > 18 129 La 0.33245140383238 0.41754859616762 0.50000000000000 138.905 > 15 130 La 0.83245140383238 0.41754859616762 0.50000000000000 138.905 > 15 131 La 0.33245140383238 0.91754859616762 0.50000000000000 138.905 > 15 132 La 0.83245140383238 0.91754859616762 0.50000000000000 138.905 > 15 133 La 0.41754859616762 0.16754859616762 0.50000000000000 138.905 > 16 134 La 0.91754859616762 0.16754859616762 0.50000000000000 138.905 > 16 135 La 0.41754859616762 0.66754859616762 0.50000000000000 138.905 > 16 136 La 0.91754859616762 0.66754859616762 0.50000000000000 138.905 > 16 137 La 0.08245140383238 0.33245140383238 0.50000000000000 138.905 > 17 138 La 0.58245140383238 0.33245140383238 0.50000000000000 138.905 > 17 139 La 0.08245140383238 0.83245140383238 0.50000000000000 138.905 > 17 140 La 0.58245140383238 0.83245140383238 0.50000000000000 138.905 > 17 141 La 0.16754859616762 0.08245140383238 0.50000000000000 138.905 > 18 142 La 0.66754859616762 0.08245140383238 0.50000000000000 138.905 > 18 143 La 0.16754859616762 0.58245140383238 0.50000000000000 138.905 > 18 144 La 0.66754859616762 0.58245140383238 0.50000000000000 138.905 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 93.3596956 0.0000000 0.0000000 0.0000000 93.3596956 0.0000000 0.0000000 0.0000000 253.9304186 -------------------------- Born effective charges -------------------------- 1 S -2.5303027 -0.1539845 -0.3793833 -0.1539845 -2.5303027 -0.3793833 0.1545866 0.1545866 0.3751762 2 S -2.5303027 -0.1539845 0.3793833 -0.1539845 -2.5303027 0.3793833 -0.1545866 -0.1545866 0.3751762 3 S -2.5303027 -0.1539845 -0.3793833 -0.1539845 -2.5303027 -0.3793833 0.1545866 0.1545866 0.3751762 4 S -2.5303027 0.1539845 -0.3793833 0.1539845 -2.5303027 0.3793833 0.1545866 -0.1545866 0.3751762 5 S -2.5303027 0.1539845 0.3793833 0.1539845 -2.5303027 -0.3793833 -0.1545866 0.1545866 0.3751762 6 S -2.5303027 0.1539845 -0.3793833 0.1539845 -2.5303027 0.3793833 0.1545866 -0.1545866 0.3751762 7 S -2.5303027 0.1539845 0.3793833 0.1539845 -2.5303027 -0.3793833 -0.1545866 0.1545866 0.3751762 8 S -2.5303027 -0.1539845 0.3793833 -0.1539845 -2.5303027 0.3793833 -0.1545866 -0.1545866 0.3751762 9 S -2.7229309 -0.0146360 0.0000000 0.0146360 -2.7229309 0.0000000 0.0000000 0.0000000 -2.1005451 10 S -2.7229309 0.0146360 0.0000000 -0.0146360 -2.7229309 0.0000000 0.0000000 0.0000000 -2.1005451 11 Mn -0.3960748 0.0000000 0.0000000 0.0000000 -0.3960748 0.0000000 0.0000000 0.0000000 -4.7422973 12 Mn -0.3960748 0.0000000 0.0000000 0.0000000 -0.3960748 0.0000000 0.0000000 0.0000000 -4.7422973 13 Ba 3.6596942 0.0000000 0.0000000 0.0000000 3.6596942 0.0000000 0.0000000 0.0000000 3.1249485 14 Ba 3.6596942 0.0000000 0.0000000 0.0000000 3.6596942 0.0000000 0.0000000 0.0000000 3.1249485 15 La 4.7902612 -1.4399427 0.0000000 -1.4399427 4.7902612 0.0000000 0.0000000 0.0000000 1.1085946 16 La 4.7902612 1.4399427 0.0000000 1.4399427 4.7902612 0.0000000 0.0000000 0.0000000 1.1085946 17 La 4.7902612 1.4399427 0.0000000 1.4399427 4.7902612 0.0000000 0.0000000 0.0000000 1.1085946 18 La 4.7902612 -1.4399427 0.0000000 -1.4399427 4.7902612 0.0000000 0.0000000 0.0000000 1.1085946 ---------------------------------------------------------------------------- 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: 14112/14112 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): 0.008 Solver_block: 100 / 160 - Time: 1.037 Solver_block: 160 / 160 - Time: 0.686 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.742 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 14112/14112 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 2026-01-07 22:01:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:01:45]------------------------- 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 -3.896392940000000 3.896392940000000 6.633685295000000 b 3.896392940000000 -3.896392940000000 6.633685295000000 c 3.896392940000000 3.896392940000000 -6.633685295000000 Atomic positions (fractional): 1 S 0.50292532720863 0.00292532720863 0.78461200025053 32.065 2 S 0.78168667304189 0.28168667304189 0.78461200025053 32.065 3 S 0.49707467279137 0.99707467279137 0.21538799974947 32.065 4 S 0.28168667304189 0.49707467279137 0.50000000000000 32.065 5 S 0.99707467279137 0.78168667304189 0.50000000000000 32.065 6 S 0.71831332695811 0.50292532720863 0.50000000000000 32.065 7 S 0.00292532720863 0.21831332695811 0.50000000000000 32.065 8 S 0.21831332695811 0.71831332695811 0.21538799974947 32.065 9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 11 Mn 0.25000000000000 0.75000000000000 0.50000000000000 54.938 12 Mn 0.75000000000000 0.25000000000000 0.50000000000000 54.938 13 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 14 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 15 La 0.33509719233523 0.16490280766477 0.50000000000000 138.905 16 La 0.83509719233523 0.33509719233523 0.17019438467046 138.905 17 La 0.16490280766477 0.66490280766477 0.82980561532954 138.905 18 La 0.66490280766477 0.83509719233523 0.50000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.585571760000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.585571760000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.267370590000001 Atomic positions (fractional): 1 S 0.32115300006263 0.07115300006263 0.36061932708337 32.065 > 1 2 S 0.82115300006263 0.07115300006263 0.36061932708337 32.065 > 1 3 S 0.32115300006263 0.57115300006263 0.36061932708337 32.065 > 1 4 S 0.82115300006263 0.57115300006263 0.36061932708337 32.065 > 1 5 S 0.07115300006263 0.32115300006263 0.13938067291663 32.065 > 5 6 S 0.57115300006263 0.32115300006263 0.13938067291663 32.065 > 5 7 S 0.07115300006263 0.82115300006263 0.13938067291663 32.065 > 5 8 S 0.57115300006263 0.82115300006263 0.13938067291663 32.065 > 5 9 S 0.42884699993737 0.17884699993737 0.13938067291663 32.065 > 9 10 S 0.92884699993737 0.17884699993737 0.13938067291663 32.065 > 9 11 S 0.42884699993737 0.67884699993737 0.13938067291663 32.065 > 9 12 S 0.92884699993737 0.67884699993737 0.13938067291663 32.065 > 9 13 S 0.17884699993737 0.07115300006263 0.13938067291663 32.065 > 13 14 S 0.67884699993737 0.07115300006263 0.13938067291663 32.065 > 13 15 S 0.17884699993737 0.57115300006263 0.13938067291663 32.065 > 13 16 S 0.67884699993737 0.57115300006263 0.13938067291663 32.065 > 13 17 S 0.32115300006263 0.42884699993737 0.13938067291663 32.065 > 17 18 S 0.82115300006263 0.42884699993737 0.13938067291663 32.065 > 17 19 S 0.32115300006263 0.92884699993737 0.13938067291663 32.065 > 17 20 S 0.82115300006263 0.92884699993737 0.13938067291663 32.065 > 17 21 S 0.07115300006263 0.17884699993737 0.36061932708337 32.065 > 21 22 S 0.57115300006263 0.17884699993737 0.36061932708337 32.065 > 21 23 S 0.07115300006263 0.67884699993737 0.36061932708337 32.065 > 21 24 S 0.57115300006263 0.67884699993737 0.36061932708337 32.065 > 21 25 S 0.42884699993737 0.32115300006263 0.36061932708337 32.065 > 25 26 S 0.92884699993737 0.32115300006263 0.36061932708337 32.065 > 25 27 S 0.42884699993737 0.82115300006263 0.36061932708337 32.065 > 25 28 S 0.92884699993737 0.82115300006263 0.36061932708337 32.065 > 25 29 S 0.17884699993737 0.42884699993737 0.36061932708337 32.065 > 29 30 S 0.67884699993737 0.42884699993737 0.36061932708337 32.065 > 29 31 S 0.17884699993737 0.92884699993737 0.36061932708337 32.065 > 29 32 S 0.67884699993737 0.92884699993737 0.36061932708337 32.065 > 29 33 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 33 34 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 33 35 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 33 36 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 33 37 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 37 38 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 37 39 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 37 40 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 37 41 S 0.07115300006263 0.32115300006263 0.86061932708337 32.065 > 1 42 S 0.57115300006263 0.32115300006263 0.86061932708337 32.065 > 1 43 S 0.07115300006263 0.82115300006263 0.86061932708337 32.065 > 1 44 S 0.57115300006263 0.82115300006263 0.86061932708337 32.065 > 1 45 S 0.32115300006263 0.07115300006263 0.63938067291663 32.065 > 5 46 S 0.82115300006263 0.07115300006263 0.63938067291663 32.065 > 5 47 S 0.32115300006263 0.57115300006263 0.63938067291663 32.065 > 5 48 S 0.82115300006263 0.57115300006263 0.63938067291663 32.065 > 5 49 S 0.17884699993737 0.42884699993737 0.63938067291663 32.065 > 9 50 S 0.67884699993737 0.42884699993737 0.63938067291663 32.065 > 9 51 S 0.17884699993737 0.92884699993737 0.63938067291663 32.065 > 9 52 S 0.67884699993737 0.92884699993737 0.63938067291663 32.065 > 9 53 S 0.42884699993737 0.32115300006263 0.63938067291663 32.065 > 13 54 S 0.92884699993737 0.32115300006263 0.63938067291663 32.065 > 13 55 S 0.42884699993737 0.82115300006263 0.63938067291663 32.065 > 13 56 S 0.92884699993737 0.82115300006263 0.63938067291663 32.065 > 13 57 S 0.07115300006263 0.17884699993737 0.63938067291663 32.065 > 17 58 S 0.57115300006263 0.17884699993737 0.63938067291663 32.065 > 17 59 S 0.07115300006263 0.67884699993737 0.63938067291663 32.065 > 17 60 S 0.57115300006263 0.67884699993737 0.63938067291663 32.065 > 17 61 S 0.32115300006263 0.42884699993737 0.86061932708337 32.065 > 21 62 S 0.82115300006263 0.42884699993737 0.86061932708337 32.065 > 21 63 S 0.32115300006263 0.92884699993737 0.86061932708337 32.065 > 21 64 S 0.82115300006263 0.92884699993737 0.86061932708337 32.065 > 21 65 S 0.17884699993737 0.07115300006263 0.86061932708337 32.065 > 25 66 S 0.67884699993737 0.07115300006263 0.86061932708337 32.065 > 25 67 S 0.17884699993737 0.57115300006263 0.86061932708337 32.065 > 25 68 S 0.67884699993737 0.57115300006263 0.86061932708337 32.065 > 25 69 S 0.42884699993737 0.17884699993737 0.86061932708337 32.065 > 29 70 S 0.92884699993737 0.17884699993737 0.86061932708337 32.065 > 29 71 S 0.42884699993737 0.67884699993737 0.86061932708337 32.065 > 29 72 S 0.92884699993737 0.67884699993737 0.86061932708337 32.065 > 29 73 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 33 74 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 33 75 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 33 76 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 33 77 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 78 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 37 79 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 37 80 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 37 81 Mn 0.25000000000000 0.00000000000000 0.25000000000000 54.938 > 81 82 Mn 0.75000000000000 0.00000000000000 0.25000000000000 54.938 > 81 83 Mn 0.25000000000000 0.50000000000000 0.25000000000000 54.938 > 81 84 Mn 0.75000000000000 0.50000000000000 0.25000000000000 54.938 > 81 85 Mn 0.00000000000000 0.25000000000000 0.25000000000000 54.938 > 85 86 Mn 0.50000000000000 0.25000000000000 0.25000000000000 54.938 > 85 87 Mn 0.00000000000000 0.75000000000000 0.25000000000000 54.938 > 85 88 Mn 0.50000000000000 0.75000000000000 0.25000000000000 54.938 > 85 89 Mn 0.00000000000000 0.25000000000000 0.75000000000000 54.938 > 81 90 Mn 0.50000000000000 0.25000000000000 0.75000000000000 54.938 > 81 91 Mn 0.00000000000000 0.75000000000000 0.75000000000000 54.938 > 81 92 Mn 0.50000000000000 0.75000000000000 0.75000000000000 54.938 > 81 93 Mn 0.25000000000000 0.00000000000000 0.75000000000000 54.938 > 85 94 Mn 0.75000000000000 0.00000000000000 0.75000000000000 54.938 > 85 95 Mn 0.25000000000000 0.50000000000000 0.75000000000000 54.938 > 85 96 Mn 0.75000000000000 0.50000000000000 0.75000000000000 54.938 > 85 97 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 97 98 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 97 99 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 97 100 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 101 102 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 101 103 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 101 104 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 101 105 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 97 106 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 97 107 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 97 108 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 97 109 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 101 110 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 101 111 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 101 112 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 101 113 La 0.08245140383238 0.16754859616762 0.00000000000000 138.905 > 113 114 La 0.58245140383238 0.16754859616762 0.00000000000000 138.905 > 113 115 La 0.08245140383238 0.66754859616762 0.00000000000000 138.905 > 113 116 La 0.58245140383238 0.66754859616762 0.00000000000000 138.905 > 113 117 La 0.16754859616762 0.41754859616762 0.00000000000000 138.905 > 117 118 La 0.66754859616762 0.41754859616762 0.00000000000000 138.905 > 117 119 La 0.16754859616762 0.91754859616762 0.00000000000000 138.905 > 117 120 La 0.66754859616762 0.91754859616762 0.00000000000000 138.905 > 117 121 La 0.33245140383238 0.08245140383238 0.00000000000000 138.905 > 121 122 La 0.83245140383238 0.08245140383238 0.00000000000000 138.905 > 121 123 La 0.33245140383238 0.58245140383238 0.00000000000000 138.905 > 121 124 La 0.83245140383238 0.58245140383238 0.00000000000000 138.905 > 121 125 La 0.41754859616762 0.33245140383238 0.00000000000000 138.905 > 125 126 La 0.91754859616762 0.33245140383238 0.00000000000000 138.905 > 125 127 La 0.41754859616762 0.83245140383238 0.00000000000000 138.905 > 125 128 La 0.91754859616762 0.83245140383238 0.00000000000000 138.905 > 125 129 La 0.33245140383238 0.41754859616762 0.50000000000000 138.905 > 113 130 La 0.83245140383238 0.41754859616762 0.50000000000000 138.905 > 113 131 La 0.33245140383238 0.91754859616762 0.50000000000000 138.905 > 113 132 La 0.83245140383238 0.91754859616762 0.50000000000000 138.905 > 113 133 La 0.41754859616762 0.16754859616762 0.50000000000000 138.905 > 117 134 La 0.91754859616762 0.16754859616762 0.50000000000000 138.905 > 117 135 La 0.41754859616762 0.66754859616762 0.50000000000000 138.905 > 117 136 La 0.91754859616762 0.66754859616762 0.50000000000000 138.905 > 117 137 La 0.08245140383238 0.33245140383238 0.50000000000000 138.905 > 121 138 La 0.58245140383238 0.33245140383238 0.50000000000000 138.905 > 121 139 La 0.08245140383238 0.83245140383238 0.50000000000000 138.905 > 121 140 La 0.58245140383238 0.83245140383238 0.50000000000000 138.905 > 121 141 La 0.16754859616762 0.08245140383238 0.50000000000000 138.905 > 125 142 La 0.66754859616762 0.08245140383238 0.50000000000000 138.905 > 125 143 La 0.16754859616762 0.58245140383238 0.50000000000000 138.905 > 125 144 La 0.66754859616762 0.58245140383238 0.50000000000000 138.905 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 93.3596956 0.0000000 0.0000000 0.0000000 93.3596956 0.0000000 0.0000000 0.0000000 253.9304186 -------------------------- Born effective charges -------------------------- 1 S -2.5303027 -0.1539845 -0.3793833 -0.1539845 -2.5303027 -0.3793833 0.1545866 0.1545866 0.3751762 2 S -2.5303027 -0.1539845 0.3793833 -0.1539845 -2.5303027 0.3793833 -0.1545866 -0.1545866 0.3751762 3 S -2.5303027 -0.1539845 -0.3793833 -0.1539845 -2.5303027 -0.3793833 0.1545866 0.1545866 0.3751762 4 S -2.5303027 0.1539845 -0.3793833 0.1539845 -2.5303027 0.3793833 0.1545866 -0.1545866 0.3751762 5 S -2.5303027 0.1539845 0.3793833 0.1539845 -2.5303027 -0.3793833 -0.1545866 0.1545866 0.3751762 6 S -2.5303027 0.1539845 -0.3793833 0.1539845 -2.5303027 0.3793833 0.1545866 -0.1545866 0.3751762 7 S -2.5303027 0.1539845 0.3793833 0.1539845 -2.5303027 -0.3793833 -0.1545866 0.1545866 0.3751762 8 S -2.5303027 -0.1539845 0.3793833 -0.1539845 -2.5303027 0.3793833 -0.1545866 -0.1545866 0.3751762 9 S -2.7229309 -0.0146360 0.0000000 0.0146360 -2.7229309 0.0000000 0.0000000 0.0000000 -2.1005451 10 S -2.7229309 0.0146360 0.0000000 -0.0146360 -2.7229309 0.0000000 0.0000000 0.0000000 -2.1005451 11 Mn -0.3960748 0.0000000 0.0000000 0.0000000 -0.3960748 0.0000000 0.0000000 0.0000000 -4.7422973 12 Mn -0.3960748 0.0000000 0.0000000 0.0000000 -0.3960748 0.0000000 0.0000000 0.0000000 -4.7422973 13 Ba 3.6596942 0.0000000 0.0000000 0.0000000 3.6596942 0.0000000 0.0000000 0.0000000 3.1249485 14 Ba 3.6596942 0.0000000 0.0000000 0.0000000 3.6596942 0.0000000 0.0000000 0.0000000 3.1249485 15 La 4.7902612 -1.4399427 0.0000000 -1.4399427 4.7902612 0.0000000 0.0000000 0.0000000 1.1085946 16 La 4.7902612 1.4399427 0.0000000 1.4399427 4.7902612 0.0000000 0.0000000 0.0000000 1.1085946 17 La 4.7902612 1.4399427 0.0000000 1.4399427 4.7902612 0.0000000 0.0000000 0.0000000 1.1085946 18 La 4.7902612 -1.4399427 0.0000000 -1.4399427 4.7902612 0.0000000 0.0000000 0.0000000 1.1085946 ---------------------------------------------------------------------------- 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[ 33, 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[ 81, 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] Computing fc3[ 113, 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: 0.00000001 (yxx) 0.00000001 (yxx) 0.00000001 (yxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:02:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:02:00]------------------------- 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: 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 -3.896392940000000 3.896392940000000 6.633685295000000 b 3.896392940000000 -3.896392940000000 6.633685295000000 c 3.896392940000000 3.896392940000000 -6.633685295000000 Atomic positions (fractional): 1 S 0.50292532720863 0.00292532720863 0.78461200025053 32.065 2 S 0.78168667304189 0.28168667304189 0.78461200025053 32.065 3 S 0.49707467279137 0.99707467279137 0.21538799974947 32.065 4 S 0.28168667304189 0.49707467279137 0.50000000000000 32.065 5 S 0.99707467279137 0.78168667304189 0.50000000000000 32.065 6 S 0.71831332695811 0.50292532720863 0.50000000000000 32.065 7 S 0.00292532720863 0.21831332695811 0.50000000000000 32.065 8 S 0.21831332695811 0.71831332695811 0.21538799974947 32.065 9 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 10 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 11 Mn 0.25000000000000 0.75000000000000 0.50000000000000 54.938 12 Mn 0.75000000000000 0.25000000000000 0.50000000000000 54.938 13 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 14 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 15 La 0.33509719233523 0.16490280766477 0.50000000000000 138.905 16 La 0.83509719233523 0.33509719233523 0.17019438467046 138.905 17 La 0.16490280766477 0.66490280766477 0.82980561532954 138.905 18 La 0.66490280766477 0.83509719233523 0.50000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.585571760000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.585571760000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.267370590000001 Atomic positions (fractional): 1 S 0.32115300006263 0.07115300006263 0.36061932708337 32.065 > 1 2 S 0.82115300006263 0.07115300006263 0.36061932708337 32.065 > 1 3 S 0.32115300006263 0.57115300006263 0.36061932708337 32.065 > 1 4 S 0.82115300006263 0.57115300006263 0.36061932708337 32.065 > 1 5 S 0.07115300006263 0.32115300006263 0.13938067291663 32.065 > 5 6 S 0.57115300006263 0.32115300006263 0.13938067291663 32.065 > 5 7 S 0.07115300006263 0.82115300006263 0.13938067291663 32.065 > 5 8 S 0.57115300006263 0.82115300006263 0.13938067291663 32.065 > 5 9 S 0.42884699993737 0.17884699993737 0.13938067291663 32.065 > 9 10 S 0.92884699993737 0.17884699993737 0.13938067291663 32.065 > 9 11 S 0.42884699993737 0.67884699993737 0.13938067291663 32.065 > 9 12 S 0.92884699993737 0.67884699993737 0.13938067291663 32.065 > 9 13 S 0.17884699993737 0.07115300006263 0.13938067291663 32.065 > 13 14 S 0.67884699993737 0.07115300006263 0.13938067291663 32.065 > 13 15 S 0.17884699993737 0.57115300006263 0.13938067291663 32.065 > 13 16 S 0.67884699993737 0.57115300006263 0.13938067291663 32.065 > 13 17 S 0.32115300006263 0.42884699993737 0.13938067291663 32.065 > 17 18 S 0.82115300006263 0.42884699993737 0.13938067291663 32.065 > 17 19 S 0.32115300006263 0.92884699993737 0.13938067291663 32.065 > 17 20 S 0.82115300006263 0.92884699993737 0.13938067291663 32.065 > 17 21 S 0.07115300006263 0.17884699993737 0.36061932708337 32.065 > 21 22 S 0.57115300006263 0.17884699993737 0.36061932708337 32.065 > 21 23 S 0.07115300006263 0.67884699993737 0.36061932708337 32.065 > 21 24 S 0.57115300006263 0.67884699993737 0.36061932708337 32.065 > 21 25 S 0.42884699993737 0.32115300006263 0.36061932708337 32.065 > 25 26 S 0.92884699993737 0.32115300006263 0.36061932708337 32.065 > 25 27 S 0.42884699993737 0.82115300006263 0.36061932708337 32.065 > 25 28 S 0.92884699993737 0.82115300006263 0.36061932708337 32.065 > 25 29 S 0.17884699993737 0.42884699993737 0.36061932708337 32.065 > 29 30 S 0.67884699993737 0.42884699993737 0.36061932708337 32.065 > 29 31 S 0.17884699993737 0.92884699993737 0.36061932708337 32.065 > 29 32 S 0.67884699993737 0.92884699993737 0.36061932708337 32.065 > 29 33 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 33 34 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 33 35 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 33 36 S 0.50000000000000 0.50000000000000 0.00000000000000 32.065 > 33 37 S 0.25000000000000 0.25000000000000 0.00000000000000 32.065 > 37 38 S 0.75000000000000 0.25000000000000 0.00000000000000 32.065 > 37 39 S 0.25000000000000 0.75000000000000 0.00000000000000 32.065 > 37 40 S 0.75000000000000 0.75000000000000 0.00000000000000 32.065 > 37 41 S 0.07115300006263 0.32115300006263 0.86061932708337 32.065 > 1 42 S 0.57115300006263 0.32115300006263 0.86061932708337 32.065 > 1 43 S 0.07115300006263 0.82115300006263 0.86061932708337 32.065 > 1 44 S 0.57115300006263 0.82115300006263 0.86061932708337 32.065 > 1 45 S 0.32115300006263 0.07115300006263 0.63938067291663 32.065 > 5 46 S 0.82115300006263 0.07115300006263 0.63938067291663 32.065 > 5 47 S 0.32115300006263 0.57115300006263 0.63938067291663 32.065 > 5 48 S 0.82115300006263 0.57115300006263 0.63938067291663 32.065 > 5 49 S 0.17884699993737 0.42884699993737 0.63938067291663 32.065 > 9 50 S 0.67884699993737 0.42884699993737 0.63938067291663 32.065 > 9 51 S 0.17884699993737 0.92884699993737 0.63938067291663 32.065 > 9 52 S 0.67884699993737 0.92884699993737 0.63938067291663 32.065 > 9 53 S 0.42884699993737 0.32115300006263 0.63938067291663 32.065 > 13 54 S 0.92884699993737 0.32115300006263 0.63938067291663 32.065 > 13 55 S 0.42884699993737 0.82115300006263 0.63938067291663 32.065 > 13 56 S 0.92884699993737 0.82115300006263 0.63938067291663 32.065 > 13 57 S 0.07115300006263 0.17884699993737 0.63938067291663 32.065 > 17 58 S 0.57115300006263 0.17884699993737 0.63938067291663 32.065 > 17 59 S 0.07115300006263 0.67884699993737 0.63938067291663 32.065 > 17 60 S 0.57115300006263 0.67884699993737 0.63938067291663 32.065 > 17 61 S 0.32115300006263 0.42884699993737 0.86061932708337 32.065 > 21 62 S 0.82115300006263 0.42884699993737 0.86061932708337 32.065 > 21 63 S 0.32115300006263 0.92884699993737 0.86061932708337 32.065 > 21 64 S 0.82115300006263 0.92884699993737 0.86061932708337 32.065 > 21 65 S 0.17884699993737 0.07115300006263 0.86061932708337 32.065 > 25 66 S 0.67884699993737 0.07115300006263 0.86061932708337 32.065 > 25 67 S 0.17884699993737 0.57115300006263 0.86061932708337 32.065 > 25 68 S 0.67884699993737 0.57115300006263 0.86061932708337 32.065 > 25 69 S 0.42884699993737 0.17884699993737 0.86061932708337 32.065 > 29 70 S 0.92884699993737 0.17884699993737 0.86061932708337 32.065 > 29 71 S 0.42884699993737 0.67884699993737 0.86061932708337 32.065 > 29 72 S 0.92884699993737 0.67884699993737 0.86061932708337 32.065 > 29 73 S 0.25000000000000 0.25000000000000 0.50000000000000 32.065 > 33 74 S 0.75000000000000 0.25000000000000 0.50000000000000 32.065 > 33 75 S 0.25000000000000 0.75000000000000 0.50000000000000 32.065 > 33 76 S 0.75000000000000 0.75000000000000 0.50000000000000 32.065 > 33 77 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 78 S 0.50000000000000 0.00000000000000 0.50000000000000 32.065 > 37 79 S 0.00000000000000 0.50000000000000 0.50000000000000 32.065 > 37 80 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 37 81 Mn 0.25000000000000 0.00000000000000 0.25000000000000 54.938 > 81 82 Mn 0.75000000000000 0.00000000000000 0.25000000000000 54.938 > 81 83 Mn 0.25000000000000 0.50000000000000 0.25000000000000 54.938 > 81 84 Mn 0.75000000000000 0.50000000000000 0.25000000000000 54.938 > 81 85 Mn 0.00000000000000 0.25000000000000 0.25000000000000 54.938 > 85 86 Mn 0.50000000000000 0.25000000000000 0.25000000000000 54.938 > 85 87 Mn 0.00000000000000 0.75000000000000 0.25000000000000 54.938 > 85 88 Mn 0.50000000000000 0.75000000000000 0.25000000000000 54.938 > 85 89 Mn 0.00000000000000 0.25000000000000 0.75000000000000 54.938 > 81 90 Mn 0.50000000000000 0.25000000000000 0.75000000000000 54.938 > 81 91 Mn 0.00000000000000 0.75000000000000 0.75000000000000 54.938 > 81 92 Mn 0.50000000000000 0.75000000000000 0.75000000000000 54.938 > 81 93 Mn 0.25000000000000 0.00000000000000 0.75000000000000 54.938 > 85 94 Mn 0.75000000000000 0.00000000000000 0.75000000000000 54.938 > 85 95 Mn 0.25000000000000 0.50000000000000 0.75000000000000 54.938 > 85 96 Mn 0.75000000000000 0.50000000000000 0.75000000000000 54.938 > 85 97 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 97 98 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 97 99 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 97 100 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 101 102 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 101 103 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 101 104 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 101 105 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 97 106 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 97 107 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 97 108 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 97 109 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 101 110 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 101 111 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 101 112 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 101 113 La 0.08245140383238 0.16754859616762 0.00000000000000 138.905 > 113 114 La 0.58245140383238 0.16754859616762 0.00000000000000 138.905 > 113 115 La 0.08245140383238 0.66754859616762 0.00000000000000 138.905 > 113 116 La 0.58245140383238 0.66754859616762 0.00000000000000 138.905 > 113 117 La 0.16754859616762 0.41754859616762 0.00000000000000 138.905 > 117 118 La 0.66754859616762 0.41754859616762 0.00000000000000 138.905 > 117 119 La 0.16754859616762 0.91754859616762 0.00000000000000 138.905 > 117 120 La 0.66754859616762 0.91754859616762 0.00000000000000 138.905 > 117 121 La 0.33245140383238 0.08245140383238 0.00000000000000 138.905 > 121 122 La 0.83245140383238 0.08245140383238 0.00000000000000 138.905 > 121 123 La 0.33245140383238 0.58245140383238 0.00000000000000 138.905 > 121 124 La 0.83245140383238 0.58245140383238 0.00000000000000 138.905 > 121 125 La 0.41754859616762 0.33245140383238 0.00000000000000 138.905 > 125 126 La 0.91754859616762 0.33245140383238 0.00000000000000 138.905 > 125 127 La 0.41754859616762 0.83245140383238 0.00000000000000 138.905 > 125 128 La 0.91754859616762 0.83245140383238 0.00000000000000 138.905 > 125 129 La 0.33245140383238 0.41754859616762 0.50000000000000 138.905 > 113 130 La 0.83245140383238 0.41754859616762 0.50000000000000 138.905 > 113 131 La 0.33245140383238 0.91754859616762 0.50000000000000 138.905 > 113 132 La 0.83245140383238 0.91754859616762 0.50000000000000 138.905 > 113 133 La 0.41754859616762 0.16754859616762 0.50000000000000 138.905 > 117 134 La 0.91754859616762 0.16754859616762 0.50000000000000 138.905 > 117 135 La 0.41754859616762 0.66754859616762 0.50000000000000 138.905 > 117 136 La 0.91754859616762 0.66754859616762 0.50000000000000 138.905 > 117 137 La 0.08245140383238 0.33245140383238 0.50000000000000 138.905 > 121 138 La 0.58245140383238 0.33245140383238 0.50000000000000 138.905 > 121 139 La 0.08245140383238 0.83245140383238 0.50000000000000 138.905 > 121 140 La 0.58245140383238 0.83245140383238 0.50000000000000 138.905 > 121 141 La 0.16754859616762 0.08245140383238 0.50000000000000 138.905 > 125 142 La 0.66754859616762 0.08245140383238 0.50000000000000 138.905 > 125 143 La 0.16754859616762 0.58245140383238 0.50000000000000 138.905 > 125 144 La 0.66754859616762 0.58245140383238 0.50000000000000 138.905 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 93.3596956 0.0000000 0.0000000 0.0000000 93.3596956 0.0000000 0.0000000 0.0000000 253.9304186 -------------------------- Born effective charges -------------------------- 1 S -2.5303027 -0.1539845 -0.3793833 -0.1539845 -2.5303027 -0.3793833 0.1545866 0.1545866 0.3751762 2 S -2.5303027 -0.1539845 0.3793833 -0.1539845 -2.5303027 0.3793833 -0.1545866 -0.1545866 0.3751762 3 S -2.5303027 -0.1539845 -0.3793833 -0.1539845 -2.5303027 -0.3793833 0.1545866 0.1545866 0.3751762 4 S -2.5303027 0.1539845 -0.3793833 0.1539845 -2.5303027 0.3793833 0.1545866 -0.1545866 0.3751762 5 S -2.5303027 0.1539845 0.3793833 0.1539845 -2.5303027 -0.3793833 -0.1545866 0.1545866 0.3751762 6 S -2.5303027 0.1539845 -0.3793833 0.1539845 -2.5303027 0.3793833 0.1545866 -0.1545866 0.3751762 7 S -2.5303027 0.1539845 0.3793833 0.1539845 -2.5303027 -0.3793833 -0.1545866 0.1545866 0.3751762 8 S -2.5303027 -0.1539845 0.3793833 -0.1539845 -2.5303027 0.3793833 -0.1545866 -0.1545866 0.3751762 9 S -2.7229309 -0.0146360 0.0000000 0.0146360 -2.7229309 0.0000000 0.0000000 0.0000000 -2.1005451 10 S -2.7229309 0.0146360 0.0000000 -0.0146360 -2.7229309 0.0000000 0.0000000 0.0000000 -2.1005451 11 Mn -0.3960748 0.0000000 0.0000000 0.0000000 -0.3960748 0.0000000 0.0000000 0.0000000 -4.7422973 12 Mn -0.3960748 0.0000000 0.0000000 0.0000000 -0.3960748 0.0000000 0.0000000 0.0000000 -4.7422973 13 Ba 3.6596942 0.0000000 0.0000000 0.0000000 3.6596942 0.0000000 0.0000000 0.0000000 3.1249485 14 Ba 3.6596942 0.0000000 0.0000000 0.0000000 3.6596942 0.0000000 0.0000000 0.0000000 3.1249485 15 La 4.7902612 -1.4399427 0.0000000 -1.4399427 4.7902612 0.0000000 0.0000000 0.0000000 1.1085946 16 La 4.7902612 1.4399427 0.0000000 1.4399427 4.7902612 0.0000000 0.0000000 0.0000000 1.1085946 17 La 4.7902612 1.4399427 0.0000000 1.4399427 4.7902612 0.0000000 0.0000000 0.0000000 1.1085946 18 La 4.7902612 -1.4399427 0.0000000 -1.4399427 4.7902612 0.0000000 0.0000000 0.0000000 1.1085946 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yxx) 0.00000001 (yxx) 0.00000001 (yxx) 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: 0.56, Number of G-points: 291, Lambda: 0.71 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: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 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 1.973 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.823 ( 0.000 0.000 0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.779 ( 0.000 0.000 0.000) 0.000 4.178 ( 0.000 0.000 0.000) 0.000 4.178 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.278 ( 0.000 0.000 0.000) 0.000 4.532 ( 0.000 0.000 0.000) 0.000 4.680 ( 0.000 0.000 0.000) 0.000 4.694 ( 0.000 0.000 0.000) 0.000 4.814 ( 0.000 0.000 0.000) 0.000 4.814 ( 0.000 0.000 0.000) 0.000 4.866 ( 0.000 0.000 0.000) 0.000 4.866 ( 0.000 0.000 0.000) 0.000 5.290 ( 0.000 0.000 0.000) 0.000 5.609 ( 0.000 0.000 0.000) 0.000 5.733 ( 0.000 0.000 0.000) 0.000 5.733 ( 0.000 0.000 0.000) 0.000 5.824 ( 0.000 0.000 0.000) 0.000 5.877 ( 0.000 0.000 0.000) 0.000 5.877 ( 0.000 0.000 0.000) 0.000 6.261 ( 0.000 0.000 0.000) 0.000 6.278 ( 0.000 0.000 0.000) 0.000 6.666 ( 0.000 0.000 0.000) 0.000 6.836 ( 0.000 0.000 0.000) 0.000 6.836 ( 0.000 0.000 0.000) 0.000 7.013 ( 0.000 0.000 0.000) 0.000 7.790 ( 0.000 0.000 0.000) 0.000 7.790 ( 0.000 0.000 0.000) 0.000 11.123 ( 0.000 0.000 0.000) 0.000 11.726 ( 0.000 0.000 0.000) 0.000 12.550 ( 0.000 0.000 0.000) 0.000 12.550 ( 0.000 0.000 0.000) 0.000 12.562 ( 0.000 0.000 0.000) 0.000 12.562 ( 0.000 0.000 0.000) 0.000 12.973 ( 0.000 0.000 0.000) 0.000 13.079 ( 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: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 0.000 -10.795 -1.208) 10.862 1.608 ( -0.000 10.795 1.208) 10.862 1.803 ( 0.000 -8.409 -6.752) 10.784 1.803 ( -0.000 8.409 6.752) 10.784 2.181 ( 0.000 -1.698 -4.184) 4.516 2.181 ( -0.000 1.698 4.184) 4.516 2.390 ( 0.000 -6.819 1.875) 7.072 2.390 ( -0.000 6.819 -1.875) 7.072 2.638 ( 0.000 -2.641 -0.706) 2.734 2.638 ( -0.000 2.641 0.706) 2.734 2.704 ( 0.000 -3.233 -3.995) 5.139 2.704 ( -0.000 3.233 3.995) 5.139 3.027 ( 0.000 -9.017 2.928) 9.480 3.027 ( -0.000 9.017 -2.928) 9.480 3.073 ( 0.000 -11.945 -2.962) 12.307 3.073 ( -0.000 11.945 2.962) 12.307 3.795 ( 0.000 -3.803 0.889) 3.906 3.795 ( -0.000 3.803 -0.889) 3.906 3.918 ( 0.000 -3.935 0.818) 4.019 3.918 ( -0.000 3.935 -0.818) 4.019 4.115 ( 0.000 5.798 -5.617) 8.072 4.115 ( -0.000 -5.798 5.617) 8.072 4.383 ( 0.000 -2.986 -2.383) 3.820 4.383 ( -0.000 2.986 2.383) 3.820 4.544 ( 0.000 2.777 -4.257) 5.083 4.544 ( -0.000 -2.777 4.257) 5.083 4.832 ( 0.000 2.347 -4.599) 5.163 4.832 ( -0.000 -2.347 4.599) 5.163 4.933 ( 0.000 -0.155 -4.696) 4.698 4.933 ( -0.000 0.155 4.696) 4.698 5.119 ( 0.000 -3.187 -2.042) 3.785 5.119 ( -0.000 3.187 2.042) 3.785 5.536 ( 0.000 6.224 -4.767) 7.840 5.536 ( -0.000 -6.224 4.767) 7.840 5.659 ( 0.000 -5.232 -5.308) 7.453 5.659 ( -0.000 5.232 5.308) 7.453 5.931 ( 0.000 2.722 -4.892) 5.599 5.931 ( -0.000 -2.722 4.892) 5.599 6.373 ( 0.000 -3.128 -0.077) 3.129 6.373 ( -0.000 3.128 0.077) 3.129 6.668 ( 0.000 -4.012 -3.918) 5.608 6.668 ( -0.000 4.012 3.918) 5.608 7.428 ( 0.000 -5.883 -0.714) 5.927 7.428 ( -0.000 5.884 0.714) 5.927 7.484 ( 0.000 -5.104 -0.286) 5.112 7.484 ( -0.000 5.104 0.286) 5.112 11.345 ( 0.000 -1.556 -8.620) 8.759 11.345 ( -0.000 1.556 8.620) 8.759 12.517 ( 0.000 -0.586 0.166) 0.609 12.517 ( -0.000 0.586 -0.166) 0.609 12.568 ( 0.000 -0.506 -0.149) 0.527 12.568 ( -0.000 0.506 0.149) 0.527 13.118 ( 0.000 -4.692 1.984) 5.094 13.118 ( -0.000 4.692 -1.984) 5.094 ======================= Grid point 3 (3/42) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 7.062 -11.342 -9.882) 16.619 1.507 ( 2.988 -14.350 -13.439) 19.886 1.910 ( 1.869 6.904 -3.198) 7.835 1.960 ( 0.626 4.577 0.413) 4.638 2.153 ( 0.974 -1.884 -3.961) 4.493 2.202 ( -2.690 -3.955 0.902) 4.867 2.233 ( -0.080 1.492 2.493) 2.906 2.463 ( 0.990 -0.186 0.650) 1.199 2.573 ( 0.443 -2.853 -5.222) 5.967 2.632 ( 3.068 -5.684 -6.024) 8.832 2.729 ( -1.654 2.919 2.390) 4.119 2.736 ( 2.631 -1.577 -0.950) 3.211 2.750 ( -1.426 -0.861 -0.980) 1.933 2.983 ( -6.441 2.052 -2.689) 7.275 3.006 ( -4.030 1.786 1.098) 4.542 3.550 ( 6.775 13.891 -3.746) 15.902 3.710 ( 0.076 -3.159 0.508) 3.201 3.765 ( 0.742 -6.123 6.939) 9.284 3.848 ( -2.256 0.129 -0.153) 2.265 3.954 ( -0.532 0.289 3.315) 3.370 4.031 ( -5.023 -2.320 1.755) 5.804 4.230 ( -2.001 1.020 -2.739) 3.542 4.285 ( 1.359 3.083 0.021) 3.370 4.419 ( -3.060 -3.016 1.606) 4.587 4.506 ( 0.187 7.924 -1.675) 8.101 4.529 ( -5.615 3.856 -6.586) 9.475 4.723 ( -5.870 -3.078 -0.947) 6.695 4.859 ( -4.939 3.265 -1.996) 6.248 4.907 ( 1.621 -1.315 -0.107) 2.090 4.909 ( 0.481 -0.776 2.817) 2.962 5.084 ( 0.412 -0.948 1.229) 1.606 5.174 ( -1.702 1.991 7.046) 7.517 5.389 ( 0.913 -4.687 -2.869) 5.570 5.625 ( 1.672 1.369 5.049) 5.492 5.696 ( 4.975 -1.771 -2.375) 5.790 5.726 ( -1.322 3.876 3.236) 5.219 5.866 ( 0.561 -4.407 3.095) 5.414 6.028 ( 3.403 1.681 -5.280) 6.503 6.285 ( -0.082 -3.904 -0.448) 3.931 6.402 ( -0.121 0.041 2.342) 2.346 6.584 ( 0.991 -3.502 -0.236) 3.647 6.720 ( -0.159 1.204 6.504) 6.617 7.164 ( -1.033 -8.523 -1.426) 8.703 7.333 ( 5.600 -9.633 -2.162) 11.351 7.552 ( -5.465 7.746 0.427) 9.490 7.678 ( 0.206 5.217 1.357) 5.395 11.328 ( 0.117 -0.287 -8.397) 8.402 11.383 ( -0.505 1.839 10.192) 10.369 12.507 ( -0.944 0.628 -0.152) 1.144 12.526 ( -1.349 1.538 -0.083) 2.047 12.569 ( 1.347 -1.010 -0.360) 1.722 12.586 ( 0.936 -0.153 0.312) 0.998 13.025 ( 1.954 -4.855 1.985) 5.598 13.190 ( -0.482 2.198 -2.691) 3.508 ======================= Grid point 4 (4/42) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 16.323 16.323 0.000) 23.084 0.838 ( 19.168 19.168 0.000) 27.108 1.407 ( 27.829 27.829 0.000) 39.356 1.935 ( -1.334 -1.334 0.000) 1.887 1.959 ( -0.431 -0.431 0.000) 0.609 2.241 ( -0.526 -0.526 0.000) 0.744 2.333 ( -2.659 -2.659 0.000) 3.761 2.336 ( 4.508 4.508 0.000) 6.376 2.353 ( 0.057 0.057 0.000) 0.081 2.510 ( 4.778 4.778 0.000) 6.757 2.768 ( -3.112 -3.112 0.000) 4.401 2.790 ( -1.495 -1.495 0.000) 2.114 2.878 ( 1.182 1.182 0.000) 1.671 2.916 ( -2.657 -2.657 0.000) 3.758 2.964 ( -1.843 -1.843 0.000) 2.606 3.414 ( 1.686 1.686 0.000) 2.385 3.751 ( -0.519 -0.519 0.000) 0.735 3.852 ( 3.182 3.182 0.000) 4.501 4.022 ( -6.920 -6.920 0.000) 9.786 4.129 ( -2.570 -2.570 0.000) 3.634 4.163 ( -0.835 -0.835 0.000) 1.180 4.181 ( -0.842 -0.842 0.000) 1.190 4.356 ( 3.002 3.002 0.000) 4.245 4.420 ( -4.094 -4.094 0.000) 5.790 4.425 ( -8.781 -8.781 0.000) 12.418 4.476 ( 4.289 4.289 0.000) 6.065 4.617 ( -2.978 -2.978 0.000) 4.211 4.844 ( -1.642 -1.642 0.000) 2.322 4.976 ( 2.442 2.442 0.000) 3.453 5.010 ( 7.148 7.148 0.000) 10.109 5.011 ( 1.955 1.955 0.000) 2.765 5.230 ( -3.388 -3.388 0.000) 4.792 5.536 ( -4.372 -4.372 0.000) 6.184 5.586 ( 2.441 2.441 0.000) 3.452 5.769 ( -4.837 -4.837 0.000) 6.841 5.782 ( 2.083 2.083 0.000) 2.946 5.924 ( 0.558 0.558 0.000) 0.790 5.949 ( 1.828 1.828 0.000) 2.585 6.258 ( -0.455 -0.455 0.000) 0.643 6.389 ( 3.828 3.828 0.000) 5.413 6.605 ( -1.301 -1.301 0.000) 1.840 6.912 ( -1.041 -1.041 0.000) 1.472 6.967 ( 5.006 5.006 0.000) 7.079 7.135 ( 6.223 6.223 0.000) 8.800 7.691 ( -4.538 -4.538 0.000) 6.417 7.774 ( -0.928 -0.928 0.000) 1.313 11.120 ( -0.283 -0.283 0.000) 0.400 11.678 ( -1.692 -1.692 0.000) 2.393 12.533 ( -1.236 -1.236 0.000) 1.747 12.553 ( -0.572 -0.572 0.000) 0.809 12.558 ( -0.214 -0.214 0.000) 0.303 12.569 ( 0.980 0.980 0.000) 1.387 13.015 ( 1.719 1.719 0.000) 2.431 13.114 ( 1.140 1.140 0.000) 1.612 ======================= Grid point 5 (5/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 14.743 14.743 0.000) 20.849 1.584 ( 14.553 14.553 0.000) 20.581 1.903 ( 0.392 0.392 0.000) 0.554 1.955 ( 0.362 0.362 0.000) 0.512 2.058 ( 4.705 4.705 0.000) 6.654 2.189 ( -3.683 -3.683 0.000) 5.209 2.222 ( -0.446 -0.446 0.000) 0.630 2.354 ( 0.040 0.040 0.000) 0.056 2.599 ( -3.793 -3.793 0.000) 5.364 2.619 ( -3.469 -3.469 0.000) 4.905 2.633 ( -4.544 -4.544 0.000) 6.426 2.786 ( 2.508 2.508 0.000) 3.546 2.806 ( -5.230 -5.230 0.000) 7.396 2.949 ( 14.961 14.961 0.000) 21.158 2.961 ( 3.603 3.603 0.000) 5.096 3.431 ( 0.253 0.253 0.000) 0.357 3.712 ( -6.215 -6.215 0.000) 8.789 3.869 ( 5.537 5.537 0.000) 7.831 3.954 ( 1.249 1.249 0.000) 1.766 3.965 ( -5.592 -5.592 0.000) 7.908 4.030 ( -7.941 -7.941 0.000) 11.231 4.155 ( 1.017 1.017 0.000) 1.439 4.174 ( 0.471 0.471 0.000) 0.666 4.249 ( -3.583 -3.583 0.000) 5.067 4.423 ( -5.232 -5.232 0.000) 7.399 4.463 ( 1.173 1.173 0.000) 1.659 4.537 ( -1.865 -1.865 0.000) 2.637 4.691 ( -4.922 -4.922 0.000) 6.960 5.005 ( -1.074 -1.074 0.000) 1.519 5.058 ( 0.540 0.540 0.000) 0.763 5.075 ( -2.926 -2.926 0.000) 4.139 5.289 ( 4.729 4.729 0.000) 6.687 5.388 ( -3.304 -3.304 0.000) 4.672 5.505 ( -6.599 -6.599 0.000) 9.332 5.777 ( 4.146 4.146 0.000) 5.863 5.904 ( -0.730 -0.730 0.000) 1.033 5.919 ( 4.303 4.303 0.000) 6.085 6.080 ( 5.342 5.342 0.000) 7.555 6.213 ( -1.355 -1.355 0.000) 1.916 6.503 ( 1.142 1.142 0.000) 1.615 6.529 ( -2.919 -2.919 0.000) 4.128 6.805 ( -3.030 -3.030 0.000) 4.285 7.155 ( 3.049 3.049 0.000) 4.312 7.400 ( 5.047 5.047 0.000) 7.138 7.436 ( -6.524 -6.524 0.000) 9.226 7.733 ( -0.935 -0.935 0.000) 1.323 11.093 ( -0.840 -0.840 0.000) 1.187 11.628 ( -0.442 -0.442 0.000) 0.626 12.473 ( -1.294 -1.294 0.000) 1.830 12.542 ( 0.103 0.103 0.000) 0.146 12.544 ( -0.371 -0.371 0.000) 0.525 12.631 ( 1.614 1.614 0.000) 2.283 13.093 ( 1.621 1.621 0.000) 2.292 13.141 ( 0.088 0.088 0.000) 0.124 ======================= Grid point 9 (6/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 0.000 0.000 0.000) 0.000 1.845 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 2.068 ( -0.000 -0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.403 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.637 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.285 ( 0.000 0.000 0.000) 0.000 3.553 ( -0.000 -0.000 0.000) 0.000 3.571 ( 0.000 0.000 0.000) 0.000 3.756 ( 0.000 0.000 0.000) 0.000 3.877 ( 0.000 0.000 0.000) 0.000 3.975 ( -0.000 -0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.197 ( -0.000 -0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.288 ( 0.000 0.000 0.000) 0.000 4.401 ( 0.000 0.000 0.000) 0.000 4.430 ( 0.000 0.000 0.000) 0.000 4.580 ( 0.000 0.000 0.000) 0.000 4.979 ( 0.000 0.000 0.000) 0.000 5.008 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 5.305 ( 0.000 0.000 0.000) 0.000 5.331 ( -0.000 -0.000 0.000) 0.000 5.385 ( 0.000 0.000 0.000) 0.000 5.822 ( 0.000 0.000 0.000) 0.000 5.934 ( 0.000 0.000 0.000) 0.000 6.049 ( 0.000 0.000 0.000) 0.000 6.178 ( 0.000 0.000 0.000) 0.000 6.288 ( 0.000 0.000 0.000) 0.000 6.389 ( -0.000 -0.000 0.000) 0.000 6.516 ( 0.000 0.000 0.000) 0.000 6.727 ( 0.000 0.000 0.000) 0.000 7.216 ( 0.000 0.000 0.000) 0.000 7.262 ( 0.000 0.000 0.000) 0.000 7.514 ( 0.000 0.000 0.000) 0.000 7.708 ( 0.000 0.000 0.000) 0.000 11.070 ( 0.000 0.000 0.000) 0.000 11.625 ( 0.000 0.000 0.000) 0.000 12.442 ( 0.000 0.000 0.000) 0.000 12.534 ( 0.000 0.000 0.000) 0.000 12.548 ( 0.000 0.000 0.000) 0.000 12.672 ( 0.000 0.000 0.000) 0.000 13.131 ( 0.000 0.000 0.000) 0.000 13.138 ( 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: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 0.000 -17.701 -16.787) 24.395 0.804 ( 0.000 -19.410 -18.566) 26.859 1.299 ( 0.000 -31.470 -27.268) 41.640 1.947 ( 0.000 4.212 -2.500) 4.898 2.003 ( 0.000 -0.700 -1.256) 1.438 2.246 ( -0.000 -1.345 2.117) 2.508 2.248 ( -0.000 -1.909 2.599) 3.225 2.336 ( -0.000 1.353 1.264) 1.851 2.425 ( 0.000 -0.775 -3.268) 3.358 2.452 ( 0.000 -2.776 -2.421) 3.684 2.802 ( -0.000 4.343 -0.441) 4.366 2.816 ( -0.000 2.789 -0.472) 2.828 2.857 ( -0.000 -0.422 0.509) 0.661 2.979 ( 0.000 3.302 -4.946) 5.947 3.044 ( 0.000 -1.488 -3.326) 3.644 3.457 ( 0.000 0.716 -8.535) 8.565 3.745 ( -0.000 0.767 1.981) 2.124 3.746 ( -0.000 -5.358 6.948) 8.774 4.066 ( -0.000 3.362 6.525) 7.341 4.078 ( -0.000 0.098 7.162) 7.162 4.124 ( -0.000 1.652 1.167) 2.022 4.265 ( 0.000 0.429 -0.743) 0.858 4.295 ( -0.000 -4.640 2.635) 5.336 4.323 ( 0.000 0.279 -1.461) 1.487 4.535 ( 0.000 3.292 -5.605) 6.501 4.619 ( 0.000 6.797 -3.963) 7.868 4.694 ( 0.000 -1.172 -2.873) 3.103 4.829 ( -0.000 -2.325 1.331) 2.679 4.855 ( -0.000 -4.581 3.783) 5.941 4.919 ( 0.000 -1.159 -2.559) 2.809 5.043 ( 0.000 -6.722 -3.558) 7.606 5.245 ( -0.000 0.708 3.264) 3.340 5.521 ( -0.000 8.333 5.996) 10.267 5.578 ( 0.000 3.829 -2.805) 4.747 5.649 ( -0.000 0.149 5.597) 5.599 5.846 ( -0.000 -5.607 5.942) 8.170 5.926 ( 0.000 2.852 -5.655) 6.333 5.972 ( 0.000 0.904 -1.790) 2.005 6.230 ( -0.000 -2.487 3.262) 4.102 6.312 ( 0.000 -5.417 1.835) 5.719 6.606 ( -0.000 1.854 1.850) 2.619 6.862 ( -0.000 0.022 3.804) 3.804 6.966 ( 0.000 -8.420 -0.862) 8.464 7.015 ( 0.000 -7.436 1.337) 7.555 7.756 ( -0.000 3.205 0.159) 3.209 7.759 ( -0.000 3.071 0.141) 3.075 11.190 ( 0.000 0.262 -6.534) 6.539 11.620 ( -0.000 2.342 7.738) 8.085 12.540 ( -0.000 0.584 0.770) 0.966 12.544 ( -0.000 0.022 0.104) 0.107 12.562 ( 0.000 0.697 -0.360) 0.784 12.571 ( 0.000 -0.172 -0.427) 0.461 12.969 ( -0.000 -2.567 3.147) 4.061 13.134 ( 0.000 -0.816 -3.735) 3.823 ======================= Grid point 16 (8/42) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( -0.000 22.201 3.731) 22.512 1.256 ( -0.000 21.194 9.644) 23.285 1.827 ( 0.000 -6.460 1.876) 6.727 1.888 ( -0.000 16.560 10.604) 19.664 2.013 ( -0.000 1.004 1.125) 1.508 2.276 ( 0.000 0.268 -1.529) 1.552 2.321 ( 0.000 1.495 -2.840) 3.210 2.361 ( -0.000 9.436 -0.095) 9.437 2.480 ( -0.000 5.963 4.558) 7.506 2.529 ( -0.000 4.214 1.224) 4.389 2.676 ( 0.000 -5.637 1.293) 5.784 2.757 ( 0.000 -2.416 -1.020) 2.623 2.843 ( 0.000 -2.397 -1.774) 2.982 2.929 ( -0.000 -0.569 5.581) 5.610 3.074 ( -0.000 1.280 1.254) 1.792 3.376 ( -0.000 -7.737 4.474) 8.938 3.750 ( 0.000 1.704 -1.559) 2.310 3.889 ( 0.000 6.564 -5.863) 8.801 3.915 ( 0.000 -7.514 -2.919) 8.061 4.034 ( 0.000 -3.705 -3.216) 4.906 4.135 ( 0.000 0.605 -2.375) 2.451 4.204 ( 0.000 -9.504 2.689) 9.877 4.272 ( -0.000 1.757 1.626) 2.394 4.408 ( 0.000 4.039 -2.622) 4.815 4.487 ( -0.000 -0.789 4.492) 4.561 4.551 ( 0.000 0.677 -0.479) 0.830 4.771 ( -0.000 4.982 3.374) 6.017 4.836 ( -0.000 -1.467 1.148) 1.863 4.938 ( 0.000 2.675 -6.050) 6.615 4.971 ( 0.000 2.924 -1.589) 3.328 5.103 ( 0.000 -1.102 -0.025) 1.102 5.294 ( -0.000 5.774 4.190) 7.134 5.328 ( 0.000 -9.099 -4.674) 10.229 5.495 ( -0.000 -3.732 5.044) 6.275 5.660 ( 0.000 1.430 -5.321) 5.510 5.880 ( -0.000 -1.582 5.375) 5.603 5.892 ( 0.000 -4.423 -1.321) 4.616 5.968 ( 0.000 3.426 -6.911) 7.714 6.299 ( -0.000 3.465 -0.334) 3.481 6.397 ( -0.000 1.598 0.058) 1.599 6.584 ( 0.000 0.052 -0.399) 0.402 6.836 ( 0.000 -2.927 -4.492) 5.361 7.181 ( -0.000 11.080 0.492) 11.091 7.218 ( -0.000 10.846 1.131) 10.905 7.652 ( 0.000 -6.577 -0.808) 6.627 7.658 ( 0.000 -6.343 -0.356) 6.353 11.187 ( -0.000 0.103 6.087) 6.088 11.556 ( 0.000 -3.357 -6.949) 7.717 12.522 ( 0.000 -0.701 -0.269) 0.751 12.532 ( 0.000 -0.954 0.403) 1.035 12.557 ( 0.000 0.262 -0.165) 0.310 12.576 ( 0.000 0.120 -0.212) 0.244 13.047 ( -0.000 4.499 -1.749) 4.827 13.139 ( -0.000 -0.814 2.235) 2.379 ======================= Grid point 17 (9/42) ======================= q-point: ( 0.29 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 2.738 11.693 1.210) 12.070 1.705 ( 2.738 12.045 2.683) 12.640 1.749 ( 5.222 2.935 -3.967) 7.185 1.933 ( 0.402 -3.729 -5.691) 6.816 2.109 ( 1.061 1.799 4.152) 4.647 2.253 ( 0.154 -2.043 -2.978) 3.615 2.323 ( -2.474 -5.018 1.016) 5.686 2.375 ( -3.025 2.830 -0.804) 4.220 2.498 ( -5.105 3.211 6.929) 9.186 2.641 ( -2.768 -0.287 0.891) 2.922 2.697 ( 1.736 1.843 -3.633) 4.429 2.760 ( -1.229 -2.092 -3.129) 3.960 2.901 ( -3.238 2.548 0.039) 4.120 2.969 ( -7.276 2.677 -0.181) 7.755 3.096 ( 9.589 8.630 6.070) 14.258 3.240 ( 7.455 -4.102 -1.607) 8.659 3.743 ( -2.487 -2.225 0.932) 3.465 3.813 ( 0.075 -3.355 -1.017) 3.507 3.929 ( 0.744 -4.161 -1.062) 4.359 3.948 ( -0.203 -0.399 -1.297) 1.372 4.012 ( -0.464 -3.156 4.785) 5.750 4.190 ( -1.841 5.239 -3.338) 6.479 4.320 ( -1.986 5.727 1.670) 6.287 4.387 ( -7.421 -0.276 2.452) 7.820 4.399 ( -2.841 -2.467 -1.962) 4.243 4.555 ( -5.056 3.671 -3.560) 7.191 4.736 ( -6.083 0.746 2.480) 6.612 4.759 ( -6.563 -0.302 3.520) 7.454 4.936 ( -1.059 0.601 -6.609) 6.720 5.042 ( 1.576 -1.840 -1.975) 3.126 5.110 ( 1.949 -0.182 -5.266) 5.618 5.175 ( 2.116 -6.528 -2.713) 7.379 5.340 ( -4.486 3.895 10.818) 12.342 5.500 ( 1.738 -4.609 6.213) 7.929 5.736 ( 0.800 -3.506 -1.846) 4.042 5.780 ( 5.824 1.584 -4.678) 7.636 5.883 ( 2.082 -1.486 2.444) 3.538 6.072 ( 3.297 4.385 -5.342) 7.657 6.319 ( -2.203 1.134 2.363) 3.424 6.400 ( 0.983 -3.178 -1.844) 3.804 6.586 ( -0.760 0.045 4.314) 4.381 6.729 ( -0.245 -5.357 -2.309) 5.838 7.347 ( -4.231 9.750 0.538) 10.642 7.378 ( -4.308 -8.808 -0.724) 9.831 7.499 ( 1.656 8.119 1.297) 8.387 7.574 ( 3.825 -7.710 -1.859) 8.805 11.186 ( -0.926 0.682 6.795) 6.891 11.504 ( 1.163 -2.231 -6.483) 6.954 12.502 ( -1.613 0.606 -0.058) 1.724 12.514 ( -0.350 -0.383 -0.733) 0.898 12.569 ( 0.461 0.404 0.866) 1.061 12.594 ( 1.939 -0.414 -0.367) 2.017 13.098 ( 1.156 -3.756 1.037) 4.065 13.147 ( -0.357 4.371 -0.969) 4.492 ======================= Grid point 19 (10/42) ======================= q-point: (-0.21 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 20.313 5.135 -8.799) 22.725 1.320 ( 19.524 9.262 -4.263) 22.026 1.853 ( -5.629 2.740 -1.984) 6.568 1.964 ( 3.032 2.102 -1.652) 4.042 2.025 ( 6.284 2.970 -6.066) 9.225 2.236 ( 2.962 -3.608 1.717) 4.974 2.272 ( -0.800 -1.963 1.990) 2.908 2.426 ( 0.638 -0.707 -5.205) 5.292 2.525 ( 5.990 7.277 -1.284) 9.513 2.569 ( 6.275 3.653 1.804) 7.482 2.690 ( 0.485 1.955 -2.049) 2.873 2.727 ( -2.602 -2.934 0.574) 3.964 2.827 ( -2.394 -1.286 3.423) 4.370 2.927 ( -1.044 -2.341 -2.724) 3.740 2.989 ( 0.239 -4.052 -2.960) 5.024 3.443 ( -6.723 4.286 -5.407) 9.633 3.739 ( 1.620 0.107 2.343) 2.851 3.862 ( -4.095 -5.318 2.344) 7.110 3.894 ( 4.895 0.519 4.546) 6.701 4.025 ( -3.370 -1.093 3.103) 4.709 4.086 ( 2.155 -3.076 3.682) 5.260 4.174 ( -6.514 -1.668 -2.700) 7.246 4.261 ( -1.916 -1.107 -2.508) 3.345 4.401 ( -2.515 -4.847 -5.508) 7.756 4.459 ( 4.309 -0.085 2.016) 4.758 4.496 ( -4.032 -2.690 0.005) 4.847 4.668 ( 4.059 -7.027 -3.759) 8.943 4.811 ( -2.842 -3.976 -2.187) 5.355 4.922 ( 1.032 -0.041 4.968) 5.074 5.060 ( 2.203 4.999 7.555) 9.323 5.096 ( -0.501 -0.462 -0.227) 0.718 5.218 ( 2.539 -3.224 -3.981) 5.717 5.362 ( -5.988 1.129 2.868) 6.735 5.594 ( -3.503 5.997 -4.092) 8.061 5.720 ( 2.505 3.699 2.496) 5.118 5.791 ( -1.573 -3.417 2.038) 4.279 5.932 ( -0.173 1.023 -1.831) 2.105 5.975 ( 2.500 1.224 3.809) 4.717 6.272 ( 2.493 -1.755 -0.698) 3.128 6.436 ( 0.657 2.283 1.324) 2.719 6.577 ( 0.083 -0.470 -0.318) 0.573 6.822 ( -3.085 -1.337 3.892) 5.143 7.141 ( 9.063 -0.889 -0.926) 9.154 7.302 ( 9.076 5.086 -1.000) 10.452 7.561 ( -7.342 -5.374 0.388) 9.107 7.705 ( -4.390 1.290 1.406) 4.787 11.180 ( -0.064 -0.646 -6.436) 6.469 11.557 ( -2.509 -0.006 7.231) 7.654 12.506 ( -0.878 -1.399 0.051) 1.652 12.529 ( -1.026 -0.532 0.410) 1.226 12.560 ( 0.415 0.527 -0.495) 0.834 12.591 ( 0.655 1.421 0.225) 1.581 13.058 ( 3.794 1.018 1.276) 4.130 13.146 ( -0.758 0.470 -1.779) 1.990 ======================= Grid point 20 (11/42) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 4.124 -4.124 -3.910) 7.021 1.842 ( 4.700 -4.700 -8.519) 10.805 1.887 ( -2.683 2.683 0.361) 3.811 2.058 ( 0.318 -0.318 -2.374) 2.417 2.107 ( 0.201 -0.201 0.340) 0.443 2.189 ( 1.783 -1.783 3.407) 4.239 2.252 ( -0.433 0.433 -2.892) 2.956 2.388 ( -4.386 4.386 -0.804) 6.255 2.479 ( -6.250 6.250 7.471) 11.574 2.605 ( -5.348 5.348 6.984) 10.295 2.680 ( -2.186 2.186 -1.568) 3.467 2.744 ( 0.001 -0.001 -6.477) 6.477 2.859 ( -7.048 7.048 -1.213) 10.042 2.904 ( 0.701 -0.701 -7.285) 7.352 3.092 ( 11.040 -11.040 0.413) 15.618 3.605 ( -3.260 3.260 0.358) 4.624 3.669 ( 0.785 -0.785 4.163) 4.308 3.740 ( 3.357 -3.357 6.218) 7.823 3.879 ( -0.126 0.126 1.182) 1.196 3.934 ( 1.186 -1.186 -3.294) 3.697 3.985 ( -0.598 0.598 -6.960) 7.011 4.225 ( -0.812 0.812 -0.618) 1.304 4.268 ( -0.765 0.765 4.139) 4.278 4.284 ( -5.819 5.819 -3.051) 8.777 4.448 ( -7.446 7.446 -1.179) 10.595 4.559 ( -4.817 4.817 -2.149) 7.143 4.569 ( -4.024 4.024 1.602) 5.912 4.677 ( -4.143 4.143 4.713) 7.519 4.963 ( -0.657 0.657 -5.333) 5.414 5.021 ( 1.984 -1.984 4.707) 5.480 5.078 ( 3.976 -3.976 -7.189) 9.126 5.140 ( 3.242 -3.242 -2.865) 5.407 5.334 ( -6.060 6.060 10.809) 13.794 5.418 ( 2.027 -2.027 3.163) 4.268 5.729 ( 4.884 -4.884 4.910) 8.475 5.866 ( 2.727 -2.727 -1.726) 4.225 5.923 ( 1.852 -1.852 -5.165) 5.791 6.224 ( 0.622 -0.622 -8.662) 8.707 6.308 ( -1.673 1.673 3.907) 4.567 6.318 ( 2.091 -2.091 -0.766) 3.055 6.561 ( 1.149 -1.149 7.195) 7.376 6.668 ( 2.002 -2.002 -0.535) 2.882 7.199 ( 2.522 -2.522 -0.728) 3.640 7.406 ( -7.079 7.079 0.436) 10.021 7.516 ( 6.556 -6.556 -2.396) 9.576 7.616 ( -3.033 3.033 1.342) 4.495 11.182 ( -1.160 1.160 7.767) 7.938 11.498 ( 1.581 -1.581 -6.701) 7.064 12.489 ( -1.869 1.869 -0.060) 2.643 12.504 ( -0.498 0.498 -1.547) 1.700 12.582 ( 0.331 -0.331 1.745) 1.806 12.616 ( 1.890 -1.890 -0.466) 2.714 13.063 ( 3.514 -3.514 0.676) 5.015 13.193 ( -2.436 2.436 -0.879) 3.555 ======================= Grid point 22 (12/42) ======================= q-point: (-0.21 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 10.803 4.822 -3.958) 12.475 1.788 ( -3.008 5.518 -2.083) 6.621 1.903 ( 6.261 6.985 3.442) 9.992 1.950 ( 0.909 1.890 4.586) 5.043 2.126 ( -0.294 -0.326 -2.111) 2.156 2.187 ( 4.291 -6.531 1.192) 7.905 2.289 ( 3.558 -1.342 -0.842) 3.895 2.338 ( -10.066 1.852 1.274) 10.314 2.426 ( 0.051 -1.556 -7.398) 7.560 2.551 ( -2.142 -4.472 -4.706) 6.837 2.671 ( 1.603 -5.507 0.898) 5.806 2.730 ( -0.170 -9.073 0.618) 9.096 2.756 ( 1.012 0.825 6.063) 6.202 2.899 ( 1.398 -0.499 8.791) 8.915 3.314 ( -3.271 10.145 -7.598) 13.090 3.427 ( 6.056 8.262 1.464) 10.348 3.671 ( 1.065 -4.738 -2.824) 5.618 3.814 ( -1.922 0.827 -0.968) 2.305 3.905 ( -2.601 -2.004 -0.300) 3.298 3.950 ( 0.219 0.194 2.047) 2.068 4.007 ( -3.241 -1.054 -0.646) 3.469 4.146 ( 5.241 -1.604 4.997) 7.417 4.225 ( 0.405 -5.993 -1.537) 6.200 4.260 ( 2.535 -4.144 -0.210) 4.862 4.346 ( -1.360 -1.419 -2.380) 3.087 4.460 ( 0.490 -2.660 2.371) 3.597 4.562 ( 0.922 -8.060 -3.093) 8.682 4.619 ( -0.191 -6.255 -0.357) 6.268 4.935 ( 1.434 0.642 2.874) 3.276 5.054 ( -1.023 0.155 -3.637) 3.782 5.157 ( -2.009 1.895 10.836) 11.182 5.217 ( 0.537 -0.588 -2.820) 2.930 5.251 ( -3.204 -1.349 -3.711) 5.085 5.473 ( -3.388 -2.750 -2.022) 4.809 5.816 ( -2.108 4.855 -2.858) 6.015 5.904 ( -0.577 4.248 0.535) 4.321 5.936 ( 0.371 3.095 1.676) 3.539 6.149 ( 5.811 3.097 6.801) 9.467 6.271 ( 1.751 -2.042 -3.811) 4.665 6.392 ( -3.537 -1.472 3.036) 4.888 6.581 ( -0.395 0.202 -5.395) 5.413 6.720 ( -2.848 -0.503 1.795) 3.404 7.261 ( 5.885 -3.337 -0.625) 6.794 7.292 ( -5.709 -3.257 0.678) 6.607 7.526 ( 4.694 0.859 -2.003) 5.175 7.644 ( -4.458 2.511 2.965) 5.913 11.164 ( 0.401 -0.946 -7.775) 7.842 11.531 ( -1.335 1.128 7.581) 7.780 12.463 ( 0.383 -1.638 -0.150) 1.688 12.499 ( -0.132 -0.786 1.916) 2.075 12.586 ( 0.105 0.868 -2.201) 2.369 12.641 ( -0.237 2.019 0.660) 2.137 13.125 ( -1.972 1.126 -0.372) 2.301 13.139 ( 2.390 -0.327 0.115) 2.415 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.29 -0.04 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -12.439 12.439 17.128) 24.553 0.932 ( -14.939 14.939 11.099) 23.865 1.616 ( -21.946 21.946 19.129) 36.457 1.964 ( 0.935 -0.935 2.878) 3.167 1.970 ( 0.816 -0.816 1.068) 1.573 2.217 ( 0.572 -0.572 -2.394) 2.528 2.306 ( 2.083 -2.083 -1.028) 3.120 2.322 ( -5.552 5.552 -1.430) 7.981 2.420 ( -0.058 0.058 5.206) 5.206 2.491 ( -3.030 3.030 -1.192) 4.448 2.778 ( 2.988 -2.988 0.938) 4.329 2.781 ( 2.423 -2.423 -0.117) 3.429 2.857 ( 0.296 -0.296 -1.801) 1.849 2.986 ( 2.278 -2.278 2.273) 3.944 2.991 ( 1.326 -1.326 5.735) 6.034 3.491 ( -1.287 1.287 8.021) 8.225 3.727 ( 0.715 -0.715 -2.178) 2.401 3.786 ( -3.689 3.689 -6.388) 8.248 4.003 ( 7.212 -7.212 -2.435) 10.487 4.047 ( 0.219 -0.219 -6.435) 6.443 4.083 ( 1.330 -1.330 -4.737) 5.096 4.240 ( 1.277 -1.277 1.741) 2.508 4.347 ( -0.259 0.259 -3.367) 3.386 4.370 ( -2.090 2.090 0.823) 3.069 4.484 ( 3.598 -3.598 5.940) 7.822 4.574 ( 2.680 -2.680 6.711) 7.707 4.628 ( 2.757 -2.757 1.269) 4.101 4.857 ( 0.899 -0.899 1.270) 1.797 4.879 ( -2.783 2.783 -3.760) 5.442 4.972 ( -4.616 4.616 -3.636) 7.472 5.080 ( -2.390 2.390 3.724) 5.029 5.214 ( 2.013 -2.013 -1.515) 3.225 5.472 ( 3.868 -3.868 -5.953) 8.085 5.604 ( -1.960 1.960 1.583) 3.192 5.688 ( -1.490 1.490 -3.829) 4.371 5.859 ( 4.606 -4.606 2.825) 7.100 5.863 ( -2.385 2.385 -5.266) 6.254 5.982 ( -0.255 0.255 2.584) 2.610 6.235 ( -0.813 0.813 -1.955) 2.268 6.374 ( -4.247 4.247 -1.242) 6.133 6.592 ( 1.066 -1.066 -1.511) 2.135 6.864 ( 0.929 -0.929 -5.117) 5.283 6.984 ( -4.692 4.692 1.720) 6.855 7.123 ( -7.360 7.360 -0.322) 10.413 7.690 ( 4.619 -4.619 -0.093) 6.533 7.764 ( 1.159 -1.159 -0.700) 1.783 11.185 ( 0.365 -0.365 6.444) 6.464 11.602 ( 1.593 -1.593 -7.631) 7.957 12.529 ( 0.993 -0.993 -0.364) 1.450 12.548 ( 0.081 -0.081 -0.034) 0.120 12.556 ( 0.402 -0.402 -0.155) 0.590 12.573 ( -0.659 0.659 0.404) 1.016 12.992 ( -2.155 2.155 -2.447) 3.909 13.143 ( -0.617 0.617 3.065) 3.187 ======================= Grid point 27 (14/42) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 0.000 -12.002 -12.951) 17.657 1.487 ( 0.000 -14.523 -13.880) 20.089 1.885 ( -0.000 8.496 -4.253) 9.501 1.953 ( -0.000 4.317 1.324) 4.515 2.136 ( 0.000 -3.502 -7.008) 7.835 2.231 ( -0.000 3.342 3.306) 4.700 2.254 ( -0.000 -5.061 4.096) 6.510 2.391 ( 0.000 -12.635 -4.047) 13.268 2.572 ( 0.000 -2.932 -3.252) 4.378 2.601 ( 0.000 -8.661 -7.974) 11.772 2.703 ( -0.000 4.027 -1.499) 4.297 2.747 ( -0.000 2.510 -0.282) 2.526 2.791 ( -0.000 3.802 3.063) 4.882 3.046 ( 0.000 0.976 -5.770) 5.852 3.078 ( -0.000 1.762 1.419) 2.263 3.460 ( -0.000 15.017 -3.010) 15.315 3.720 ( -0.000 -2.536 1.607) 3.003 3.755 ( -0.000 -8.455 7.490) 11.295 3.872 ( -0.000 2.083 0.733) 2.208 3.958 ( -0.000 0.426 3.864) 3.887 4.085 ( -0.000 2.244 3.075) 3.807 4.253 ( -0.000 4.746 -1.918) 5.119 4.303 ( 0.000 -4.304 -2.769) 5.117 4.386 ( 0.000 -3.334 -0.442) 3.363 4.541 ( -0.000 4.361 0.296) 4.371 4.600 ( 0.000 2.707 -6.617) 7.150 4.785 ( -0.000 -2.108 3.667) 4.230 4.854 ( 0.000 -1.102 -0.324) 1.149 4.909 ( 0.000 -2.279 -4.409) 4.963 4.946 ( -0.000 1.501 0.335) 1.537 5.081 ( -0.000 -0.452 2.066) 2.115 5.217 ( -0.000 5.865 6.766) 8.955 5.356 ( 0.000 -9.505 -0.442) 9.515 5.587 ( -0.000 -1.777 1.284) 2.192 5.618 ( 0.000 2.039 -7.374) 7.651 5.777 ( -0.000 3.501 11.029) 11.572 5.872 ( -0.000 -1.061 2.069) 2.325 5.972 ( 0.000 1.295 -4.645) 4.823 6.287 ( 0.000 -4.596 1.074) 4.720 6.400 ( 0.000 -1.418 0.120) 1.423 6.575 ( 0.000 -3.506 0.424) 3.532 6.720 ( -0.000 0.813 7.343) 7.388 7.202 ( 0.000 -11.058 -1.603) 11.174 7.247 ( 0.000 -10.725 -1.807) 10.876 7.636 ( -0.000 7.368 0.758) 7.407 7.651 ( -0.000 6.755 0.265) 6.761 11.328 ( 0.000 -0.092 -7.938) 7.938 11.388 ( -0.000 2.245 9.947) 10.197 12.516 ( -0.000 0.347 0.376) 0.511 12.541 ( -0.000 1.507 -0.530) 1.598 12.554 ( 0.000 -0.737 0.086) 0.742 12.577 ( 0.000 0.367 -0.265) 0.452 13.003 ( 0.000 -5.724 2.624) 6.297 13.195 ( 0.000 2.458 -3.375) 4.175 ======================= Grid point 28 (15/42) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( -0.000 27.434 0.000) 27.434 0.597 ( -0.000 27.439 0.000) 27.439 0.973 ( -0.000 43.014 0.000) 43.014 1.922 ( 0.000 -4.482 -0.000) 4.482 1.990 ( -0.000 1.274 0.000) 1.274 2.264 ( -0.000 0.771 0.000) 0.771 2.278 ( -0.000 1.373 0.000) 1.373 2.351 ( 0.000 -0.040 -0.000) 0.040 2.394 ( -0.000 0.375 0.000) 0.375 2.429 ( -0.000 3.292 0.000) 3.292 2.798 ( 0.000 -4.683 -0.000) 4.683 2.808 ( 0.000 -1.318 -0.000) 1.318 2.863 ( -0.000 1.333 0.000) 1.333 2.926 ( 0.000 -4.474 -0.000) 4.474 3.009 ( -0.000 1.855 0.000) 1.855 3.374 ( -0.000 0.761 0.000) 0.761 3.765 ( 0.000 -0.828 -0.000) 0.828 3.818 ( -0.000 5.161 0.000) 5.161 4.124 ( 0.000 -6.616 -0.000) 6.616 4.152 ( 0.000 -3.088 -0.000) 3.088 4.178 ( 0.000 -0.910 -0.000) 0.910 4.222 ( -0.000 1.466 0.000) 1.466 4.306 ( -0.000 0.547 0.000) 0.547 4.382 ( -0.000 3.984 0.000) 3.984 4.478 ( 0.000 -3.591 -0.000) 3.591 4.553 ( 0.000 -6.939 -0.000) 6.939 4.679 ( -0.000 0.656 0.000) 0.656 4.853 ( 0.000 -1.090 -0.000) 1.090 4.883 ( -0.000 5.105 0.000) 5.105 4.960 ( -0.000 3.348 0.000) 3.348 4.984 ( -0.000 6.289 0.000) 6.289 5.275 ( 0.000 -1.277 -0.000) 1.277 5.545 ( 0.000 -4.778 -0.000) 4.778 5.587 ( 0.000 -9.177 -0.000) 9.177 5.744 ( 0.000 -0.330 -0.000) 0.330 5.836 ( 0.000 -2.824 -0.000) 2.824 5.915 ( -0.000 1.917 0.000) 1.917 5.936 ( -0.000 5.879 0.000) 5.879 6.267 ( -0.000 0.747 0.000) 0.747 6.335 ( -0.000 4.044 0.000) 4.044 6.622 ( 0.000 -2.401 -0.000) 2.401 6.884 ( -0.000 2.922 0.000) 2.922 6.970 ( -0.000 8.422 0.000) 8.422 7.044 ( -0.000 3.740 0.000) 3.740 7.758 ( 0.000 -2.971 -0.000) 2.971 7.764 ( 0.000 -3.191 -0.000) 3.191 11.123 ( -0.000 0.033 0.000) 0.033 11.697 ( 0.000 -2.580 -0.000) 2.580 12.543 ( 0.000 -0.603 -0.000) 0.603 12.548 ( 0.000 -1.095 -0.000) 1.095 12.560 ( 0.000 -0.136 -0.000) 0.136 12.575 ( -0.000 0.298 0.000) 0.298 12.996 ( -0.000 2.121 0.000) 2.121 13.098 ( -0.000 1.433 0.000) 1.433 ======================= Grid point 29 (16/42) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 3.671 23.905 0.000) 24.185 1.293 ( 11.142 21.814 0.000) 24.495 1.841 ( 2.786 -4.975 -0.000) 5.702 1.902 ( 9.596 14.863 0.000) 17.692 1.993 ( -1.647 1.329 0.000) 2.117 2.253 ( -2.081 2.035 0.000) 2.911 2.316 ( -7.002 1.622 0.000) 7.188 2.345 ( 0.566 -0.759 -0.000) 0.947 2.509 ( 9.533 7.871 -0.000) 12.363 2.609 ( 3.642 3.730 0.000) 5.214 2.667 ( 1.191 -1.535 -0.000) 1.943 2.754 ( -0.624 -1.413 -0.000) 1.545 2.833 ( -0.967 -3.275 -0.000) 3.415 2.907 ( 1.526 1.501 -0.000) 2.140 2.949 ( -7.719 -0.265 0.000) 7.724 3.389 ( 3.287 -4.633 -0.000) 5.681 3.770 ( 1.140 1.971 0.000) 2.277 3.885 ( -5.816 -4.923 0.000) 7.620 3.944 ( -0.255 4.268 0.000) 4.276 4.054 ( -2.111 -4.162 -0.000) 4.667 4.108 ( -1.781 -8.577 -0.000) 8.760 4.195 ( -2.559 1.521 0.000) 2.977 4.200 ( -1.533 -3.408 -0.000) 3.736 4.343 ( -4.865 -1.670 0.000) 5.143 4.488 ( -3.916 5.808 0.000) 7.005 4.493 ( -0.171 -2.755 -0.000) 2.760 4.627 ( -6.829 3.589 0.000) 7.714 4.789 ( -3.419 -3.061 0.000) 4.589 5.031 ( 2.063 2.465 0.000) 3.214 5.053 ( -2.141 1.970 0.000) 2.909 5.149 ( 7.633 4.996 -0.000) 9.122 5.155 ( -5.112 -3.069 0.000) 5.963 5.404 ( 1.422 -8.085 -0.000) 8.209 5.547 ( 4.975 -6.103 -0.000) 7.874 5.740 ( -3.086 2.168 0.000) 3.771 5.812 ( 4.961 1.835 -0.000) 5.289 5.900 ( 0.439 -3.404 -0.000) 3.432 6.029 ( -0.093 4.889 0.000) 4.890 6.264 ( -2.704 1.199 0.000) 2.958 6.450 ( 3.400 1.095 -0.000) 3.572 6.574 ( -1.343 -1.593 -0.000) 2.084 6.859 ( -1.859 -3.756 -0.000) 4.191 7.132 ( -0.969 9.311 0.000) 9.361 7.294 ( 4.847 8.498 0.000) 9.783 7.565 ( -5.359 -7.192 -0.000) 8.969 7.721 ( 1.810 -4.142 -0.000) 4.520 11.115 ( -0.939 -0.108 0.000) 0.946 11.629 ( 0.226 -2.787 -0.000) 2.796 12.507 ( -1.506 -0.933 0.000) 1.772 12.536 ( 0.485 -0.688 -0.000) 0.842 12.554 ( -0.434 -0.074 0.000) 0.440 12.593 ( 1.382 0.810 -0.000) 1.602 13.070 ( 0.653 3.404 0.000) 3.466 13.128 ( 0.832 -0.231 -0.000) 0.863 ======================= Grid point 30 (17/42) ======================= q-point: (-0.42 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 6.842 -6.842 -19.070) 21.385 1.238 ( 7.998 -7.998 -19.622) 22.648 1.990 ( 4.393 -4.393 -11.635) 13.190 1.994 ( -1.655 1.655 -1.286) 2.671 2.054 ( 5.776 -5.776 -12.270) 14.740 2.153 ( -0.019 0.019 4.502) 4.502 2.279 ( 9.322 -9.322 2.519) 13.421 2.292 ( -2.433 2.433 0.668) 3.504 2.502 ( -0.009 0.009 -3.004) 3.004 2.541 ( 1.040 -1.040 -7.408) 7.552 2.785 ( -2.326 2.326 0.186) 3.295 2.797 ( -2.677 2.677 -0.945) 3.902 2.828 ( -2.550 2.550 0.527) 3.645 3.044 ( -3.192 3.192 -3.562) 5.751 3.072 ( -2.950 2.950 -1.926) 4.595 3.639 ( 4.487 -4.487 8.468) 10.582 3.679 ( -0.351 0.351 2.802) 2.846 3.698 ( 0.233 -0.233 -12.793) 12.797 3.913 ( -2.521 2.521 5.006) 6.146 3.975 ( -4.671 4.671 2.766) 7.161 3.988 ( 0.252 -0.252 4.157) 4.172 4.245 ( -0.438 0.438 1.452) 1.578 4.316 ( 3.268 -3.268 0.014) 4.622 4.372 ( -0.071 0.071 0.085) 0.132 4.616 ( -3.726 3.726 -7.256) 8.968 4.663 ( -2.081 2.081 -2.137) 3.637 4.679 ( -3.266 3.266 -3.098) 5.562 4.857 ( 2.997 -2.997 3.174) 5.294 4.877 ( 1.744 -1.744 -3.753) 4.490 4.927 ( -2.568 2.568 -1.442) 3.908 5.081 ( -0.416 0.416 4.550) 4.587 5.183 ( 0.930 -0.930 3.350) 3.599 5.344 ( -0.084 0.084 6.223) 6.224 5.623 ( 2.067 -2.067 1.340) 3.216 5.623 ( 2.345 -2.345 3.646) 4.929 5.784 ( 1.943 -1.943 0.145) 2.752 5.860 ( -5.854 5.854 2.391) 8.617 6.035 ( 0.859 -0.859 -3.276) 3.494 6.212 ( 2.581 -2.581 0.120) 3.653 6.353 ( 3.919 -3.919 1.156) 5.661 6.546 ( 0.322 -0.322 3.336) 3.367 6.726 ( 0.341 -0.341 8.853) 8.866 7.024 ( 3.953 -3.953 -2.323) 6.053 7.139 ( 7.879 -7.879 -1.867) 11.299 7.689 ( -4.860 4.860 -0.059) 6.873 7.754 ( -1.869 1.869 0.344) 2.666 11.331 ( -0.374 0.374 -8.073) 8.090 11.418 ( -1.261 1.261 10.931) 11.076 12.521 ( -0.499 0.499 0.450) 0.837 12.546 ( 0.893 -0.893 0.272) 1.293 12.560 ( -1.343 1.343 -0.642) 2.005 12.583 ( -0.017 0.017 -0.576) 0.577 12.932 ( 3.440 -3.440 3.566) 6.032 13.220 ( -0.748 0.748 -4.709) 4.827 ======================= Grid point 32 (18/42) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 5.236 13.026 0.000) 14.039 1.769 ( 4.639 -1.092 -0.000) 4.766 1.939 ( 6.078 6.249 0.000) 8.717 2.002 ( 1.306 3.904 0.000) 4.116 2.097 ( 2.201 -0.654 -0.000) 2.296 2.211 ( -8.958 5.675 0.000) 10.604 2.272 ( -3.495 5.087 0.000) 6.172 2.334 ( 2.096 -4.194 -0.000) 4.689 2.365 ( 1.667 -9.296 -0.000) 9.444 2.501 ( -6.804 -4.386 0.000) 8.096 2.680 ( -6.251 1.000 0.000) 6.331 2.737 ( -9.523 1.675 0.000) 9.670 2.820 ( 1.598 0.655 -0.000) 1.727 3.042 ( 4.653 3.084 -0.000) 5.582 3.173 ( 7.857 -1.149 -0.000) 7.940 3.446 ( 8.955 6.892 -0.000) 11.300 3.657 ( -5.378 -0.153 0.000) 5.380 3.790 ( -2.618 -9.097 -0.000) 9.466 3.906 ( -2.282 -3.224 -0.000) 3.949 3.972 ( -0.146 -0.330 -0.000) 0.361 3.995 ( 3.758 5.397 0.000) 6.577 4.193 ( -1.398 0.663 0.000) 1.547 4.220 ( -4.146 1.816 0.000) 4.527 4.251 ( -2.425 8.027 0.000) 8.385 4.324 ( -4.199 -4.036 0.000) 5.824 4.495 ( -4.628 1.357 0.000) 4.823 4.517 ( -8.261 0.602 0.000) 8.282 4.615 ( -3.946 -1.809 0.000) 4.340 5.015 ( -0.804 -2.659 -0.000) 2.778 5.041 ( -5.230 4.492 0.000) 6.894 5.063 ( -0.343 0.230 0.000) 0.413 5.269 ( 3.053 -6.119 -0.000) 6.838 5.349 ( 3.630 -0.230 -0.000) 3.637 5.365 ( -2.716 -5.711 -0.000) 6.324 5.782 ( 2.832 -4.069 -0.000) 4.958 5.897 ( 3.187 0.522 -0.000) 3.230 5.987 ( 4.965 1.884 -0.000) 5.310 6.220 ( -3.248 1.552 0.000) 3.600 6.224 ( 4.527 7.035 0.000) 8.366 6.452 ( -4.197 -4.145 0.000) 5.899 6.491 ( 2.241 -2.159 -0.000) 3.112 6.737 ( -0.758 -3.193 -0.000) 3.282 7.255 ( -3.382 5.940 0.000) 6.836 7.299 ( -3.254 -5.685 -0.000) 6.550 7.507 ( 0.613 4.726 0.000) 4.765 7.675 ( 2.959 -4.466 -0.000) 5.357 11.086 ( -1.356 0.274 0.000) 1.383 11.606 ( 1.606 -1.600 -0.000) 2.267 12.463 ( -1.711 0.438 0.000) 1.766 12.540 ( 0.669 -0.297 -0.000) 0.732 12.542 ( -0.660 0.263 0.000) 0.711 12.647 ( 2.142 -0.250 -0.000) 2.156 13.122 ( 1.416 -2.060 -0.000) 2.500 13.140 ( -0.734 2.667 0.000) 2.766 ======================= Grid point 34 (19/42) ======================= q-point: (-0.42 -0.08 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( -7.571 5.769 -1.734) 9.675 1.674 ( 7.571 5.769 1.734) 9.675 1.809 ( 8.359 0.850 -6.742) 10.772 1.809 ( -8.359 0.850 6.742) 10.773 2.187 ( 1.298 0.361 -3.921) 4.146 2.187 ( -1.298 0.361 3.921) 4.146 2.352 ( -7.394 -2.954 -1.128) 8.042 2.352 ( 7.394 -2.954 1.128) 8.042 2.625 ( 0.288 -1.521 -5.122) 5.350 2.625 ( -0.288 -1.521 5.122) 5.350 2.675 ( -0.230 -1.757 -3.151) 3.615 2.675 ( 0.230 -1.757 3.151) 3.615 2.941 ( 0.819 -6.805 -2.601) 7.331 2.941 ( -0.819 -6.805 2.601) 7.331 3.189 ( -14.584 8.863 -0.922) 17.091 3.189 ( 14.584 8.863 0.922) 17.091 3.785 ( -1.162 -0.635 -2.403) 2.743 3.785 ( 1.162 -0.635 2.403) 2.743 3.917 ( -3.489 -0.132 -0.880) 3.600 3.917 ( 3.489 -0.132 0.880) 3.600 4.111 ( -6.101 -1.285 -4.862) 7.906 4.111 ( 6.101 -1.285 4.862) 7.906 4.353 ( -2.817 -2.413 -0.863) 3.809 4.353 ( 2.817 -2.413 0.863) 3.809 4.468 ( -1.998 -5.768 -5.060) 7.929 4.468 ( 1.998 -5.768 5.060) 7.929 4.789 ( -2.106 -6.175 -2.319) 6.924 4.789 ( 2.106 -6.175 2.319) 6.924 4.919 ( 0.192 1.234 -6.189) 6.314 4.919 ( -0.192 1.234 6.189) 6.314 5.120 ( 2.394 0.598 -2.794) 3.728 5.120 ( -2.394 0.598 2.794) 3.728 5.521 ( 3.707 -3.607 -6.043) 7.955 5.521 ( -3.707 -3.607 6.043) 7.955 5.708 ( -0.143 6.013 -1.637) 6.234 5.708 ( 0.143 6.013 1.637) 6.234 5.963 ( -4.145 2.471 -5.568) 7.368 5.963 ( 4.145 2.471 5.568) 7.368 6.363 ( 1.183 -0.908 -1.959) 2.462 6.363 ( -1.183 -0.908 1.959) 2.462 6.668 ( 2.883 0.027 -3.961) 4.899 6.668 ( -2.883 0.027 3.961) 4.899 7.361 ( -9.302 -4.229 0.933) 10.261 7.361 ( 9.302 -4.229 -0.933) 10.261 7.533 ( -6.110 2.645 1.303) 6.784 7.533 ( 6.110 2.645 -1.303) 6.784 11.347 ( 1.363 0.092 -9.343) 9.443 11.347 ( -1.363 0.092 9.343) 9.443 12.503 ( 0.408 -1.257 -0.291) 1.353 12.503 ( -0.408 -1.257 0.291) 1.353 12.584 ( 0.371 1.496 -0.682) 1.685 12.584 ( -0.371 1.496 0.682) 1.685 13.123 ( -4.017 0.438 -1.459) 4.296 13.123 ( 4.017 0.438 1.459) 4.296 ======================= Grid point 36 (20/42) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( -10.312 10.312 2.621) 14.816 1.644 ( -9.355 9.355 11.192) 17.329 1.915 ( 1.780 -1.780 -1.770) 3.078 1.984 ( 0.507 -0.507 4.704) 4.758 2.118 ( 1.971 -1.971 -0.977) 2.954 2.194 ( -0.640 0.640 3.680) 3.790 2.236 ( -1.094 1.094 -1.451) 2.121 2.434 ( 3.663 -3.663 -5.435) 7.509 2.572 ( -0.369 0.369 8.875) 8.890 2.618 ( 3.445 -3.445 -4.969) 6.959 2.666 ( 2.999 -2.999 1.955) 4.671 2.697 ( 0.857 -0.857 -2.673) 2.935 2.806 ( 3.038 -3.038 1.441) 4.532 2.830 ( 6.457 -6.457 1.446) 9.246 3.086 ( -13.585 13.585 0.326) 19.214 3.640 ( 5.328 -5.328 -2.793) 8.035 3.734 ( -1.248 1.248 12.773) 12.895 3.741 ( -1.761 1.761 -2.258) 3.361 3.849 ( -3.621 3.621 -4.716) 6.962 3.940 ( -0.481 0.481 -5.680) 5.720 3.956 ( 1.572 -1.572 -0.776) 2.355 4.208 ( 1.029 -1.029 0.918) 1.721 4.232 ( 6.296 -6.296 3.157) 9.446 4.349 ( 2.266 -2.266 -3.477) 4.729 4.394 ( 4.441 -4.441 4.227) 7.571 4.530 ( 3.308 -3.308 0.949) 4.774 4.565 ( 3.390 -3.390 1.631) 5.063 4.725 ( 6.405 -6.405 0.856) 9.099 4.926 ( -2.247 2.247 4.893) 5.835 4.968 ( -1.835 1.835 -6.936) 7.406 5.105 ( -1.518 1.518 1.719) 2.750 5.164 ( -0.113 0.113 -7.147) 7.149 5.390 ( 0.199 -0.199 5.196) 5.203 5.526 ( 6.786 -6.786 -8.219) 12.635 5.798 ( -4.962 4.962 0.089) 7.018 5.827 ( -4.373 4.373 1.629) 6.395 5.904 ( -3.556 3.556 -5.136) 7.188 6.069 ( 0.323 -0.323 7.248) 7.262 6.294 ( -1.258 1.258 1.891) 2.596 6.383 ( 1.650 -1.650 -3.694) 4.369 6.620 ( -2.178 2.178 1.321) 3.352 6.706 ( 1.260 -1.260 -4.798) 5.118 7.181 ( -2.721 2.721 1.061) 3.992 7.417 ( 6.828 -6.828 -0.715) 9.682 7.462 ( -6.050 6.050 3.013) 9.071 7.655 ( 2.321 -2.321 -2.648) 4.218 11.334 ( -0.459 0.459 9.456) 9.478 11.368 ( 0.879 -0.879 -10.550) 10.623 12.482 ( 1.044 -1.044 0.778) 1.669 12.493 ( 1.504 -1.504 -0.520) 2.189 12.602 ( -1.462 1.462 1.076) 2.331 12.610 ( -1.065 1.065 -1.179) 1.913 13.078 ( -2.763 2.763 -0.803) 3.989 13.172 ( 1.278 -1.278 1.268) 2.208 ======================= Grid point 41 (21/42) ======================= q-point: ( 0.38 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( -0.000 18.544 -2.761) 18.748 1.644 ( -0.000 9.576 -0.020) 9.576 1.715 ( -0.000 1.144 0.495) 1.246 1.929 ( 0.000 -3.881 -5.866) 7.033 2.096 ( -0.000 2.764 4.629) 5.391 2.249 ( 0.000 -2.173 -2.864) 3.596 2.351 ( 0.000 -9.481 1.872) 9.664 2.415 ( -0.000 6.397 -0.849) 6.453 2.594 ( -0.000 5.089 3.876) 6.397 2.621 ( -0.000 4.232 0.644) 4.281 2.696 ( 0.000 -1.625 -2.077) 2.637 2.773 ( 0.000 -3.513 -1.967) 4.027 2.934 ( -0.000 0.003 4.121) 4.121 2.959 ( -0.000 24.478 4.973) 24.978 3.101 ( 0.000 1.359 -1.470) 2.002 3.130 ( 0.000 -13.588 -1.623) 13.685 3.775 ( 0.000 -5.415 0.752) 5.467 3.807 ( 0.000 0.669 -1.133) 1.316 3.910 ( 0.000 -6.002 1.459) 6.177 3.950 ( 0.000 -0.705 -1.863) 1.992 4.023 ( -0.000 -5.273 3.068) 6.101 4.207 ( 0.000 4.930 -3.810) 6.231 4.344 ( -0.000 5.753 1.988) 6.087 4.434 ( 0.000 -0.551 -2.691) 2.747 4.482 ( -0.000 -0.539 2.014) 2.085 4.620 ( 0.000 3.926 -2.930) 4.899 4.784 ( 0.000 -3.046 0.692) 3.124 4.860 ( -0.000 2.856 2.009) 3.492 4.960 ( 0.000 -0.673 -8.370) 8.397 5.014 ( 0.000 0.729 -3.242) 3.323 5.079 ( -0.000 0.164 1.986) 1.993 5.151 ( 0.000 -7.110 -1.322) 7.232 5.416 ( -0.000 -3.963 5.657) 6.907 5.437 ( -0.000 6.571 10.320) 12.234 5.705 ( 0.000 2.264 -5.504) 5.952 5.752 ( 0.000 -7.641 -3.043) 8.225 5.856 ( -0.000 -0.414 3.101) 3.129 6.034 ( 0.000 2.225 -5.372) 5.814 6.361 ( -0.000 2.048 1.116) 2.332 6.366 ( 0.000 -4.091 0.614) 4.137 6.598 ( -0.000 0.528 3.023) 3.068 6.731 ( 0.000 -6.609 -2.523) 7.074 7.415 ( -0.000 9.585 0.450) 9.596 7.434 ( -0.000 3.087 0.112) 3.089 7.489 ( 0.000 -2.857 -0.673) 2.935 7.494 ( 0.000 -7.937 -0.551) 7.956 11.197 ( -0.000 0.779 6.298) 6.346 11.490 ( 0.000 -2.524 -5.941) 6.455 12.515 ( 0.000 -0.524 0.083) 0.531 12.521 ( -0.000 0.670 -0.179) 0.694 12.566 ( -0.000 0.615 0.009) 0.615 12.572 ( 0.000 -0.517 -0.255) 0.576 13.085 ( 0.000 -4.430 1.385) 4.641 13.152 ( -0.000 5.077 -1.379) 5.261 ======================= Grid point 42 (22/42) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 0.000 -0.000 -28.416) 28.416 0.553 ( 0.000 -0.000 -28.416) 28.416 0.840 ( 0.000 -0.000 -43.720) 43.720 1.993 ( 0.000 -0.000 -1.901) 1.901 1.993 ( 0.000 -0.000 -1.901) 1.901 2.231 ( -0.000 0.000 2.693) 2.693 2.231 ( -0.000 0.000 2.693) 2.693 2.354 ( 0.000 -0.000 -0.290) 0.290 2.419 ( 0.000 -0.000 -2.896) 2.896 2.419 ( 0.000 -0.000 -2.896) 2.896 2.850 ( 0.000 -0.000 -0.401) 0.401 2.850 ( 0.000 -0.000 -1.401) 1.401 2.853 ( 0.000 -0.000 -0.335) 0.335 3.023 ( 0.000 -0.000 -3.615) 3.615 3.023 ( 0.000 -0.000 -3.615) 3.615 3.455 ( 0.000 -0.000 -10.778) 10.778 3.687 ( -0.000 0.000 7.205) 7.205 3.759 ( -0.000 0.000 2.063) 2.063 4.054 ( -0.000 0.000 7.214) 7.214 4.054 ( -0.000 0.000 7.214) 7.214 4.218 ( -0.000 0.000 0.860) 0.860 4.244 ( 0.000 -0.000 -0.196) 0.196 4.244 ( 0.000 -0.000 -0.196) 0.196 4.304 ( 0.000 -0.000 -2.639) 2.639 4.584 ( 0.000 -0.000 -5.107) 5.107 4.685 ( 0.000 -0.000 -0.534) 0.534 4.767 ( 0.000 -0.000 -5.588) 5.588 4.788 ( -0.000 0.000 1.289) 1.289 4.788 ( -0.000 0.000 1.289) 1.289 4.911 ( 0.000 -0.000 -3.217) 3.217 4.911 ( 0.000 -0.000 -3.217) 3.217 5.260 ( -0.000 0.000 4.043) 4.043 5.620 ( -0.000 0.000 0.258) 0.258 5.652 ( -0.000 0.000 5.405) 5.405 5.652 ( -0.000 0.000 5.405) 5.405 5.749 ( -0.000 0.000 6.399) 6.399 5.974 ( 0.000 -0.000 -6.983) 6.983 5.974 ( 0.000 -0.000 -6.983) 6.983 6.203 ( -0.000 0.000 5.942) 5.942 6.232 ( -0.000 0.000 4.499) 4.499 6.637 ( -0.000 0.000 3.079) 3.079 6.862 ( 0.000 -0.000 -2.611) 2.611 6.862 ( 0.000 -0.000 -2.611) 2.611 6.927 ( -0.000 0.000 8.574) 8.574 7.791 ( 0.000 -0.000 -0.079) 0.079 7.791 ( 0.000 -0.000 -0.079) 0.079 11.194 ( 0.000 -0.000 -6.868) 6.868 11.646 ( -0.000 0.000 8.042) 8.042 12.543 ( -0.000 0.000 0.640) 0.640 12.543 ( -0.000 0.000 0.640) 0.640 12.571 ( 0.000 -0.000 -0.855) 0.855 12.571 ( 0.000 -0.000 -0.855) 0.855 12.941 ( -0.000 0.000 4.114) 4.114 13.123 ( 0.000 -0.000 -4.482) 4.482 ======================= Grid point 44 (23/42) ======================= q-point: (-0.62 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 1.541 -2.468 -10.358) 10.758 1.757 ( 1.987 -8.947 -12.214) 15.271 1.918 ( -0.515 7.021 0.936) 7.102 2.006 ( 2.389 6.204 -3.864) 7.690 2.116 ( -0.907 -5.272 4.758) 7.159 2.172 ( 0.600 4.545 3.592) 5.824 2.229 ( 2.180 -3.128 -0.578) 3.856 2.480 ( -3.571 0.939 -2.600) 4.516 2.636 ( -4.227 8.842 2.633) 10.148 2.654 ( -2.522 1.741 0.346) 3.084 2.726 ( 0.421 0.458 -4.159) 4.205 2.761 ( 1.689 1.866 -0.969) 2.697 2.838 ( 1.805 -11.369 -4.727) 12.445 2.964 ( -1.288 2.542 0.680) 2.930 3.038 ( -7.460 2.053 -2.008) 7.994 3.549 ( 5.995 14.665 2.357) 16.018 3.641 ( 0.958 -8.174 5.216) 9.744 3.702 ( 1.256 -0.369 0.938) 1.611 3.879 ( -0.229 -1.606 -1.362) 2.118 3.925 ( 0.331 -1.732 -0.093) 1.766 4.021 ( -1.395 1.419 -0.361) 2.022 4.249 ( -1.766 -3.943 0.913) 4.416 4.306 ( -3.173 2.753 -3.007) 5.166 4.414 ( -4.384 0.416 -1.472) 4.644 4.531 ( -0.420 9.815 -0.687) 9.848 4.629 ( -4.693 3.631 -2.651) 6.499 4.712 ( -3.277 -1.171 1.666) 3.858 4.792 ( -6.473 1.478 2.621) 7.138 4.956 ( 0.494 1.404 -5.186) 5.396 4.972 ( 1.014 -4.683 0.869) 4.869 5.065 ( -1.175 -2.128 2.414) 3.426 5.084 ( 1.669 -2.991 -4.141) 5.374 5.356 ( 3.293 -4.230 5.951) 8.009 5.471 ( -5.332 3.145 10.257) 11.980 5.641 ( 2.868 -4.440 1.889) 5.613 5.795 ( 3.518 0.266 -2.811) 4.511 5.880 ( 1.334 0.376 -4.808) 5.003 6.136 ( 5.430 1.062 -5.641) 7.902 6.276 ( 1.815 -4.101 1.960) 4.894 6.360 ( -1.860 -1.017 1.206) 2.439 6.549 ( -0.396 -4.001 5.442) 6.767 6.627 ( 2.022 -3.168 1.408) 4.013 7.189 ( -1.407 -8.076 -1.035) 8.263 7.374 ( 6.222 -9.758 -1.819) 11.714 7.547 ( -5.614 8.186 0.189) 9.928 7.658 ( -0.699 6.046 0.675) 6.123 11.207 ( -0.993 1.152 7.377) 7.532 11.469 ( 1.033 -0.930 -5.658) 5.827 12.512 ( -0.031 0.107 -0.327) 0.345 12.531 ( -1.662 1.907 -0.311) 2.549 12.573 ( 1.695 -1.348 -0.137) 2.170 12.579 ( -0.101 0.514 0.341) 0.625 12.991 ( 2.809 -5.867 1.439) 6.662 13.237 ( -1.516 3.805 -2.005) 4.561 ======================= Grid point 46 (24/42) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 13.046 13.046 -8.100) 20.150 1.589 ( 14.152 14.152 -0.612) 20.023 1.914 ( -0.226 -0.226 -2.055) 2.080 1.944 ( -0.266 -0.266 1.138) 1.199 2.112 ( 3.123 3.123 -4.572) 6.357 2.149 ( -2.897 -2.897 2.274) 4.686 2.245 ( -0.001 -0.001 -0.557) 0.557 2.419 ( -0.163 -0.163 -6.513) 6.517 2.560 ( -4.852 -4.852 6.377) 9.368 2.621 ( -1.009 -1.009 -1.238) 1.889 2.634 ( -3.330 -3.330 -1.414) 4.917 2.751 ( -0.113 -0.113 1.760) 1.768 2.811 ( -5.615 -5.615 -0.598) 7.963 2.850 ( 3.597 3.597 5.037) 7.159 3.066 ( 12.201 12.201 -3.239) 17.556 3.511 ( 0.253 0.253 -8.813) 8.821 3.690 ( -6.071 -6.071 2.137) 8.848 3.793 ( 2.424 2.424 3.773) 5.098 3.922 ( 1.864 1.864 3.106) 4.074 3.975 ( -3.376 -3.376 0.662) 4.821 4.066 ( 1.535 1.535 6.591) 6.939 4.133 ( -5.886 -5.886 -7.383) 11.127 4.195 ( -0.617 -0.617 -0.517) 1.015 4.299 ( -4.020 -4.020 -4.607) 7.317 4.402 ( -2.992 -2.992 1.759) 4.582 4.502 ( -0.784 -0.784 -2.453) 2.692 4.538 ( -2.503 -2.503 -0.540) 3.581 4.697 ( -5.657 -5.657 -0.961) 8.058 4.917 ( 0.031 0.031 3.694) 3.695 5.072 ( -0.926 -0.926 -1.596) 2.064 5.153 ( 2.392 2.392 10.688) 11.210 5.190 ( 0.342 0.342 -6.111) 6.130 5.348 ( -2.962 -2.962 3.048) 5.180 5.575 ( -5.805 -5.805 -3.185) 8.806 5.784 ( 4.415 4.415 -0.652) 6.278 5.857 ( 4.362 4.362 4.695) 7.752 5.946 ( -0.135 -0.135 -3.939) 3.944 6.029 ( 4.284 4.284 4.739) 7.692 6.248 ( -0.061 -0.061 -2.789) 2.791 6.449 ( -1.398 -1.398 3.427) 3.956 6.577 ( 0.456 0.456 -2.810) 2.883 6.780 ( -2.526 -2.526 2.690) 4.472 7.163 ( 2.947 2.947 -0.766) 4.237 7.416 ( 5.386 5.386 -1.667) 7.798 7.430 ( -6.606 -6.606 0.549) 9.359 7.706 ( -1.335 -1.335 2.457) 3.099 11.166 ( -0.495 -0.495 -7.203) 7.237 11.551 ( -0.574 -0.574 7.690) 7.733 12.474 ( -1.253 -1.253 -0.150) 1.778 12.511 ( -0.907 -0.907 1.422) 1.915 12.576 ( 0.742 0.742 -1.616) 1.927 12.626 ( 1.482 1.482 0.508) 2.157 13.090 ( 1.956 1.956 0.397) 2.794 13.151 ( -0.277 -0.277 -0.895) 0.977 ======================= Grid point 47 (25/42) ======================= q-point: (-0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( 0.000 0.000 -2.765) 2.765 1.883 ( 0.000 0.000 -3.789) 3.789 1.945 ( 0.000 0.000 3.372) 3.372 2.060 ( 0.000 0.000 0.686) 0.686 2.068 ( 0.000 0.000 0.069) 0.069 2.085 ( 0.000 0.000 5.187) 5.187 2.266 ( 0.000 0.000 -4.762) 4.762 2.413 ( 0.000 0.000 -6.666) 6.666 2.419 ( 0.000 0.000 3.535) 3.535 2.485 ( -0.000 -0.000 -7.691) 7.691 2.548 ( 0.000 0.000 -1.860) 1.860 2.624 ( 0.000 0.000 1.392) 1.392 2.769 ( 0.000 0.000 6.953) 6.953 2.902 ( 0.000 0.000 13.154) 13.154 3.493 ( -0.000 -0.000 -14.225) 14.225 3.516 ( 0.000 0.000 1.632) 1.632 3.554 ( 0.000 0.000 1.671) 1.671 3.850 ( -0.000 -0.000 -7.191) 7.191 3.886 ( -0.000 -0.000 -1.444) 1.444 3.955 ( 0.000 0.000 1.914) 1.914 3.962 ( 0.000 0.000 8.465) 8.465 4.130 ( -0.000 -0.000 5.987) 5.987 4.156 ( 0.000 0.000 -0.423) 0.423 4.200 ( 0.000 0.000 1.425) 1.425 4.345 ( 0.000 0.000 -4.994) 4.994 4.432 ( 0.000 0.000 -2.784) 2.784 4.460 ( -0.000 -0.000 -2.022) 2.022 4.543 ( 0.000 0.000 3.710) 3.710 4.943 ( 0.000 0.000 0.261) 0.261 5.060 ( 0.000 0.000 -5.030) 5.030 5.176 ( 0.000 0.000 -9.014) 9.014 5.178 ( 0.000 0.000 10.173) 10.173 5.267 ( 0.000 0.000 3.865) 3.865 5.437 ( 0.000 0.000 0.433) 0.433 5.876 ( 0.000 0.000 -5.456) 5.456 5.941 ( 0.000 0.000 -0.559) 0.559 5.987 ( 0.000 0.000 3.604) 3.604 6.183 ( 0.000 0.000 8.708) 8.708 6.246 ( 0.000 0.000 -4.622) 4.622 6.370 ( -0.000 -0.000 1.931) 1.931 6.584 ( 0.000 0.000 -5.060) 5.060 6.714 ( 0.000 0.000 1.503) 1.503 7.222 ( 0.000 0.000 -0.670) 0.670 7.255 ( 0.000 0.000 0.694) 0.694 7.535 ( 0.000 0.000 -2.297) 2.297 7.672 ( 0.000 0.000 3.465) 3.465 11.153 ( 0.000 0.000 -8.259) 8.259 11.544 ( 0.000 0.000 8.137) 8.137 12.444 ( 0.000 0.000 -0.249) 0.249 12.489 ( 0.000 0.000 2.326) 2.326 12.597 ( 0.000 0.000 -2.696) 2.696 12.665 ( 0.000 0.000 0.827) 0.827 13.134 ( 0.000 0.000 -0.290) 0.290 13.140 ( 0.000 0.000 -0.093) 0.093 ======================= Grid point 54 (26/42) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -0.000 24.653 0.000) 24.653 1.164 ( -0.000 25.567 0.000) 25.567 1.752 ( -0.000 26.209 0.000) 26.209 1.810 ( 0.000 -5.087 -0.000) 5.087 2.011 ( -0.000 0.296 0.000) 0.296 2.290 ( -0.000 1.475 0.000) 1.475 2.350 ( -0.000 0.360 0.000) 0.360 2.371 ( -0.000 8.722 0.000) 8.722 2.432 ( -0.000 3.680 0.000) 3.680 2.521 ( -0.000 4.796 0.000) 4.796 2.663 ( 0.000 -6.372 -0.000) 6.372 2.770 ( 0.000 -2.106 -0.000) 2.106 2.836 ( 0.000 -3.552 -0.000) 3.552 2.891 ( -0.000 1.084 0.000) 1.084 3.058 ( -0.000 2.504 0.000) 2.504 3.329 ( 0.000 -5.623 -0.000) 5.623 3.768 ( -0.000 1.664 0.000) 1.664 3.947 ( 0.000 -9.047 -0.000) 9.047 3.950 ( -0.000 5.290 0.000) 5.290 4.063 ( 0.000 -5.577 -0.000) 5.577 4.171 ( -0.000 1.780 0.000) 1.780 4.175 ( 0.000 -10.738 -0.000) 10.738 4.240 ( 0.000 -0.002 -0.000) 0.002 4.445 ( -0.000 0.845 0.000) 0.845 4.448 ( -0.000 1.508 0.000) 1.508 4.552 ( -0.000 4.704 0.000) 4.704 4.738 ( -0.000 4.825 0.000) 4.825 4.824 ( 0.000 -1.624 -0.000) 1.624 4.988 ( -0.000 4.134 0.000) 4.134 5.041 ( -0.000 3.713 0.000) 3.713 5.074 ( -0.000 1.687 0.000) 1.687 5.249 ( 0.000 -0.438 -0.000) 0.438 5.378 ( 0.000 -10.108 -0.000) 10.108 5.442 ( 0.000 -4.416 -0.000) 4.416 5.751 ( -0.000 1.510 0.000) 1.510 5.788 ( 0.000 -1.441 -0.000) 1.441 5.902 ( 0.000 -3.536 -0.000) 3.536 6.038 ( -0.000 3.600 0.000) 3.600 6.301 ( -0.000 2.316 0.000) 2.316 6.398 ( -0.000 1.010 0.000) 1.010 6.588 ( 0.000 -0.954 -0.000) 0.954 6.879 ( 0.000 -3.514 -0.000) 3.514 7.180 ( -0.000 10.766 0.000) 10.766 7.207 ( -0.000 10.564 0.000) 10.564 7.661 ( 0.000 -6.255 -0.000) 6.255 7.662 ( 0.000 -6.298 -0.000) 6.298 11.126 ( -0.000 0.230 0.000) 0.230 11.625 ( 0.000 -3.814 -0.000) 3.814 12.525 ( 0.000 -0.829 -0.000) 0.829 12.528 ( 0.000 -0.741 -0.000) 0.741 12.559 ( -0.000 0.096 0.000) 0.096 12.580 ( -0.000 0.075 0.000) 0.075 13.063 ( -0.000 4.067 0.000) 4.067 13.118 ( 0.000 -0.185 -0.000) 0.185 ======================= Grid point 55 (27/42) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 0.000 -7.107 -22.995) 24.069 1.190 ( 0.000 -11.661 -20.660) 23.723 1.849 ( 0.000 -16.957 -28.841) 33.457 2.005 ( 0.000 3.010 -3.301) 4.467 2.031 ( 0.000 0.043 -1.979) 1.980 2.176 ( -0.000 -2.279 5.306) 5.775 2.178 ( -0.000 -2.950 5.020) 5.822 2.316 ( -0.000 3.688 0.799) 3.773 2.520 ( 0.000 -1.399 -6.642) 6.787 2.523 ( 0.000 -1.558 -5.076) 5.310 2.815 ( -0.000 4.874 -0.972) 4.970 2.825 ( -0.000 3.252 -0.581) 3.304 2.847 ( -0.000 1.399 0.544) 1.501 3.082 ( 0.000 1.970 -5.389) 5.738 3.108 ( 0.000 0.605 -2.691) 2.758 3.590 ( -0.000 -5.920 8.769) 10.580 3.671 ( 0.000 5.440 -12.712) 13.827 3.694 ( -0.000 -0.081 3.349) 3.350 3.948 ( -0.000 3.045 5.465) 6.256 3.949 ( -0.000 -1.039 5.673) 5.767 4.111 ( 0.000 0.281 -0.280) 0.397 4.239 ( -0.000 -3.773 3.734) 5.309 4.244 ( -0.000 -0.742 2.024) 2.155 4.366 ( 0.000 0.590 -2.716) 2.779 4.664 ( 0.000 3.036 -7.253) 7.863 4.667 ( -0.000 4.954 -1.724) 5.245 4.753 ( -0.000 0.520 0.346) 0.624 4.808 ( 0.000 -2.453 0.829) 2.589 4.851 ( 0.000 -2.096 -5.062) 5.479 4.969 ( 0.000 0.351 -2.666) 2.689 5.078 ( -0.000 -1.533 2.497) 2.930 5.168 ( 0.000 -6.650 2.928) 7.266 5.354 ( -0.000 6.253 12.157) 13.671 5.570 ( -0.000 -0.090 2.640) 2.641 5.620 ( -0.000 -2.158 1.350) 2.546 5.762 ( 0.000 -1.535 -0.982) 1.822 5.947 ( -0.000 5.518 4.892) 7.374 6.009 ( 0.000 2.865 -3.373) 4.426 6.185 ( 0.000 -4.818 0.896) 4.901 6.295 ( 0.000 -7.470 -0.418) 7.482 6.546 ( -0.000 0.124 4.535) 4.537 6.720 ( -0.000 -0.206 10.022) 10.025 7.000 ( 0.000 -7.008 -2.455) 7.426 7.031 ( 0.000 -8.695 -2.336) 9.003 7.755 ( -0.000 3.713 -0.100) 3.714 7.760 ( -0.000 3.331 -0.224) 3.339 11.337 ( 0.000 0.695 -8.061) 8.091 11.432 ( -0.000 1.615 11.211) 11.327 12.525 ( -0.000 0.354 0.768) 0.846 12.537 ( -0.000 -0.690 0.497) 0.851 12.575 ( 0.000 1.353 -0.921) 1.637 12.585 ( 0.000 0.424 -0.937) 1.029 12.893 ( -0.000 -4.077 4.426) 6.018 13.227 ( 0.000 0.755 -5.681) 5.731 ======================= Grid point 57 (28/42) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 0.939 18.090 0.000) 18.114 1.692 ( 2.348 8.984 0.000) 9.286 1.797 ( 5.382 6.987 0.000) 8.820 1.999 ( -0.108 -0.216 -0.000) 0.241 2.054 ( 1.767 2.153 0.000) 2.785 2.279 ( 0.361 -6.386 -0.000) 6.396 2.335 ( 0.209 -5.790 -0.000) 5.793 2.383 ( -2.917 3.141 0.000) 4.287 2.405 ( -8.763 6.089 0.000) 10.671 2.631 ( -4.194 -1.218 0.000) 4.367 2.758 ( 3.981 1.415 -0.000) 4.225 2.766 ( -1.645 -0.855 0.000) 1.854 2.945 ( 3.495 2.001 -0.000) 4.027 2.957 ( -9.669 1.284 0.000) 9.753 3.002 ( 7.561 13.775 0.000) 15.714 3.253 ( 7.384 -2.441 -0.000) 7.777 3.742 ( -2.543 -3.758 -0.000) 4.538 3.839 ( -1.571 -12.867 -0.000) 12.963 3.905 ( 4.251 5.470 0.000) 6.927 3.952 ( -1.649 -3.363 -0.000) 3.745 3.987 ( -1.094 -2.417 -0.000) 2.653 4.225 ( -1.886 1.542 0.000) 2.436 4.299 ( -1.638 9.648 0.000) 9.786 4.363 ( -7.434 2.137 0.000) 7.735 4.425 ( -4.081 -2.787 0.000) 4.942 4.589 ( -4.161 3.375 0.000) 5.358 4.707 ( -9.130 3.567 0.000) 9.802 4.727 ( -4.890 -2.564 0.000) 5.521 5.039 ( -1.083 -3.491 -0.000) 3.655 5.062 ( 0.552 0.046 -0.000) 0.554 5.176 ( -6.817 5.258 0.000) 8.609 5.193 ( 4.018 -4.339 -0.000) 5.914 5.229 ( 6.677 -3.845 -0.000) 7.705 5.401 ( 0.505 -6.883 -0.000) 6.901 5.750 ( -0.548 -4.322 -0.000) 4.356 5.818 ( 3.543 -1.104 -0.000) 3.710 5.876 ( 4.648 3.802 -0.000) 6.005 6.131 ( 3.441 4.302 0.000) 5.509 6.291 ( -3.007 0.405 0.000) 3.034 6.425 ( 3.632 -3.053 -0.000) 4.745 6.534 ( -3.002 -2.299 0.000) 3.781 6.751 ( -0.460 -6.076 -0.000) 6.093 7.342 ( -4.282 9.916 0.000) 10.801 7.385 ( -4.355 -8.589 -0.000) 9.630 7.486 ( 1.295 8.145 0.000) 8.247 7.593 ( 4.382 -7.672 -0.000) 8.835 11.118 ( -1.343 0.457 0.000) 1.419 11.568 ( 1.629 -2.651 -0.000) 3.111 12.503 ( -1.691 0.685 0.000) 1.825 12.524 ( 0.769 -0.488 -0.000) 0.911 12.558 ( -0.703 0.523 0.000) 0.876 12.598 ( 2.011 -0.464 -0.000) 2.064 13.088 ( 1.443 -3.703 -0.000) 3.975 13.157 ( -0.716 4.599 0.000) 4.655 ======================= Grid point 58 (29/42) ======================= q-point: ( 0.17 -0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 0.838 -0.838 -0.000) 1.185 1.868 ( -3.585 3.585 0.000) 5.071 1.958 ( 0.805 -0.805 -0.000) 1.138 2.076 ( 0.738 -0.738 -0.000) 1.044 2.103 ( 8.510 -8.510 -0.000) 12.035 2.138 ( -2.710 2.710 0.000) 3.833 2.303 ( 2.588 -2.588 -0.000) 3.660 2.368 ( -7.449 7.449 0.000) 10.535 2.466 ( -9.500 9.500 0.000) 13.435 2.479 ( -4.449 4.449 0.000) 6.291 2.693 ( -2.506 2.506 0.000) 3.543 2.817 ( 0.935 -0.935 -0.000) 1.323 2.867 ( -7.937 7.937 0.000) 11.224 3.012 ( 9.282 -9.282 -0.000) 13.127 3.060 ( 1.776 -1.776 -0.000) 2.511 3.622 ( 0.708 -0.708 -0.000) 1.001 3.638 ( -4.012 4.012 0.000) 5.674 3.640 ( 4.445 -4.445 -0.000) 6.286 3.872 ( 0.133 -0.133 -0.000) 0.189 3.951 ( 1.129 -1.129 -0.000) 1.597 4.071 ( -0.654 0.654 0.000) 0.925 4.214 ( 1.873 -1.873 -0.000) 2.649 4.239 ( -3.387 3.388 0.000) 4.791 4.332 ( -5.678 5.678 0.000) 8.031 4.454 ( -8.184 8.184 0.000) 11.574 4.532 ( -3.426 3.426 0.000) 4.845 4.596 ( -6.830 6.830 0.000) 9.659 4.612 ( -1.560 1.560 0.000) 2.206 4.967 ( 1.567 -1.567 -0.000) 2.216 5.073 ( -0.251 0.251 0.000) 0.356 5.131 ( 6.261 -6.261 -0.000) 8.855 5.176 ( -7.286 7.286 0.000) 10.304 5.274 ( 2.667 -2.667 -0.000) 3.772 5.301 ( 4.003 -4.003 -0.000) 5.662 5.680 ( 4.275 -4.275 -0.000) 6.045 5.883 ( 2.099 -2.099 -0.000) 2.969 5.993 ( 1.230 -1.230 -0.000) 1.739 6.250 ( -0.636 0.636 0.000) 0.899 6.325 ( 2.461 -2.461 -0.000) 3.481 6.381 ( -2.072 2.072 0.000) 2.931 6.425 ( 3.546 -3.546 -0.000) 5.015 6.674 ( 2.581 -2.581 -0.000) 3.650 7.206 ( 2.445 -2.445 -0.000) 3.457 7.402 ( -7.191 7.191 0.000) 10.170 7.540 ( 6.271 -6.271 -0.000) 8.869 7.605 ( -2.756 2.756 0.000) 3.897 11.104 ( -1.294 1.294 0.000) 1.830 11.564 ( 2.113 -2.113 -0.000) 2.989 12.491 ( -1.990 1.990 0.000) 2.814 12.530 ( 0.646 -0.646 -0.000) 0.914 12.555 ( -0.884 0.884 0.000) 1.250 12.620 ( 2.031 -2.031 -0.000) 2.872 13.056 ( 3.811 -3.810 -0.000) 5.389 13.202 ( -2.970 2.970 0.000) 4.200 ======================= Grid point 61 (30/42) ======================= q-point: (-0.33 -0.17 0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 1.325 5.753 -3.489) 6.858 1.820 ( -1.325 5.753 3.489) 6.858 1.856 ( -3.223 4.635 -3.253) 6.515 1.856 ( 3.223 4.635 3.253) 6.515 2.163 ( -2.430 -3.878 -1.417) 4.790 2.163 ( 2.430 -3.878 1.417) 4.790 2.309 ( -5.196 0.432 1.153) 5.340 2.309 ( 5.196 0.432 -1.153) 5.340 2.589 ( 0.446 -1.055 -8.137) 8.217 2.589 ( -0.446 -1.055 8.137) 8.217 2.645 ( -3.179 -1.428 -1.944) 3.991 2.645 ( 3.179 -1.428 1.944) 3.991 2.763 ( -0.829 -8.605 -4.738) 9.858 2.763 ( 0.829 -8.605 4.738) 9.858 3.398 ( -13.009 9.368 -1.270) 16.081 3.398 ( 13.009 9.368 1.270) 16.081 3.770 ( 0.133 -0.905 -5.803) 5.874 3.770 ( -0.133 -0.905 5.803) 5.874 3.914 ( -1.956 -0.072 -1.220) 2.307 3.914 ( 1.956 -0.072 1.220) 2.307 4.050 ( -8.221 -3.645 -4.341) 9.986 4.050 ( 8.221 -3.645 4.341) 9.986 4.252 ( -3.441 -6.269 -0.762) 7.192 4.252 ( 3.441 -6.269 0.762) 7.192 4.406 ( -1.406 0.531 -3.180) 3.517 4.406 ( 1.406 0.531 3.180) 3.517 4.611 ( -2.912 -8.645 -1.362) 9.224 4.611 ( 2.912 -8.645 1.362) 9.224 4.973 ( 1.347 2.726 -6.898) 7.538 4.973 ( -1.347 2.726 6.898) 7.538 5.146 ( 1.882 1.599 -5.032) 5.606 5.146 ( -1.882 1.599 5.032) 5.606 5.414 ( 3.053 -5.122 -7.557) 9.626 5.414 ( -3.053 -5.122 7.557) 9.626 5.860 ( -0.065 6.798 -2.005) 7.087 5.860 ( 0.065 6.798 2.005) 7.087 6.010 ( -4.691 1.303 -6.937) 8.475 6.010 ( 4.691 1.303 6.937) 8.475 6.337 ( 2.332 -1.303 -3.079) 4.076 6.337 ( -2.332 -1.303 3.079) 4.076 6.668 ( 1.463 -0.040 -3.718) 3.996 6.668 ( -1.463 -0.040 3.718) 3.996 7.276 ( -5.812 -3.277 0.864) 6.728 7.276 ( 5.812 -3.277 -0.864) 6.728 7.579 ( 4.285 1.580 -3.409) 5.699 7.579 ( -4.285 1.580 3.409) 5.699 11.348 ( 0.801 0.057 -10.779) 10.809 11.348 ( -0.801 0.057 10.779) 10.809 12.472 ( 0.256 -1.355 -0.901) 1.647 12.472 ( -0.256 -1.355 0.901) 1.647 12.621 ( 0.192 1.597 -1.476) 2.183 12.621 ( -0.192 1.597 1.476) 2.183 13.134 ( -2.252 0.458 -0.419) 2.336 13.134 ( 2.252 0.458 0.419) 2.336 ======================= Grid point 70 (31/42) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 0.000 -2.630 -13.505) 13.759 1.746 ( 0.000 -8.433 -12.832) 15.355 1.921 ( -0.000 7.698 1.639) 7.871 1.980 ( 0.000 8.209 -5.484) 9.872 2.142 ( -0.000 -3.528 6.273) 7.197 2.174 ( -0.000 1.421 4.376) 4.600 2.177 ( 0.000 -4.913 1.520) 5.143 2.510 ( 0.000 -1.823 -7.375) 7.597 2.641 ( 0.000 -1.049 -3.545) 3.697 2.702 ( 0.000 0.557 -0.812) 0.985 2.730 ( -0.000 2.596 -0.541) 2.652 2.741 ( -0.000 5.559 2.022) 5.916 2.810 ( 0.000 -5.675 -7.151) 9.129 3.019 ( -0.000 2.500 4.312) 4.984 3.130 ( 0.000 1.659 -2.992) 3.421 3.462 ( -0.000 21.068 2.081) 21.171 3.632 ( 0.000 -10.557 4.997) 11.680 3.684 ( -0.000 -3.205 2.091) 3.826 3.891 ( 0.000 -1.943 -1.880) 2.704 3.914 ( 0.000 -1.969 0.902) 2.166 4.027 ( -0.000 5.437 2.717) 6.078 4.269 ( 0.000 -0.218 -0.140) 0.259 4.400 ( 0.000 -3.082 -7.090) 7.731 4.410 ( 0.000 -2.186 -1.449) 2.623 4.540 ( -0.000 8.193 -0.079) 8.193 4.683 ( -0.000 2.379 -0.964) 2.567 4.730 ( -0.000 -1.522 0.929) 1.783 4.877 ( 0.000 -1.300 -3.036) 3.302 4.958 ( -0.000 1.605 -0.465) 1.671 4.987 ( 0.000 -3.436 0.513) 3.474 5.038 ( 0.000 -3.221 -0.601) 3.276 5.096 ( -0.000 0.420 4.399) 4.419 5.306 ( -0.000 -6.536 3.773) 7.547 5.540 ( -0.000 2.219 11.769) 11.977 5.608 ( 0.000 -4.905 -1.938) 5.274 5.749 ( 0.000 2.692 -3.068) 4.082 5.872 ( 0.000 1.508 -3.608) 3.910 6.062 ( 0.000 0.535 -4.677) 4.707 6.251 ( 0.000 -5.767 2.774) 6.400 6.380 ( -0.000 -0.406 1.964) 2.006 6.574 ( 0.000 -7.609 -0.224) 7.612 6.586 ( -0.000 -1.741 5.990) 6.238 7.233 ( 0.000 -10.827 -1.446) 10.923 7.278 ( 0.000 -10.180 -1.315) 10.265 7.627 ( -0.000 8.112 0.261) 8.116 7.648 ( -0.000 7.303 0.101) 7.304 11.218 ( -0.000 1.117 7.149) 7.236 11.457 ( 0.000 -0.440 -5.213) 5.232 12.510 ( -0.000 -0.000 0.252) 0.252 12.550 ( -0.000 1.609 -0.345) 1.646 12.554 ( 0.000 -0.830 -0.065) 0.832 12.583 ( -0.000 0.894 -0.325) 0.951 12.958 ( 0.000 -6.880 1.847) 7.123 13.254 ( 0.000 4.272 -2.523) 4.962 ======================= Grid point 71 (32/42) ======================= q-point: (-0.54 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 5.485 -5.485 -15.839) 17.636 1.587 ( 2.051 -2.051 -17.148) 17.391 2.012 ( -2.051 2.051 0.170) 2.905 2.046 ( 0.799 -0.799 6.146) 6.249 2.054 ( 0.219 -0.219 -0.168) 0.353 2.137 ( 4.892 -4.892 5.054) 8.568 2.278 ( -2.870 2.870 0.773) 4.132 2.441 ( 4.692 -4.692 -14.745) 16.169 2.601 ( 0.952 -0.952 -6.685) 6.819 2.681 ( 1.488 -1.488 -6.670) 6.994 2.767 ( -4.161 4.161 1.195) 6.005 2.810 ( -2.409 2.409 -0.353) 3.425 2.848 ( -2.658 2.658 -2.366) 4.441 3.049 ( -5.100 5.100 4.188) 8.340 3.106 ( -3.826 3.826 -2.701) 6.047 3.495 ( 4.728 -4.728 6.116) 9.061 3.624 ( 0.465 -0.465 2.772) 2.849 3.852 ( -1.841 1.841 1.193) 2.864 3.877 ( 0.859 -0.859 -2.821) 3.071 3.920 ( -4.477 4.477 3.073) 7.038 3.983 ( 0.198 -0.198 -4.753) 4.761 4.193 ( 0.583 -0.583 3.102) 3.210 4.373 ( 3.688 -3.688 -7.256) 8.936 4.382 ( -2.428 2.428 -0.900) 3.550 4.693 ( -1.822 1.822 0.799) 2.697 4.694 ( -1.799 1.799 -1.028) 2.745 4.703 ( -2.676 2.676 -0.218) 3.791 4.825 ( -1.887 1.887 -1.904) 3.279 4.912 ( 0.188 -0.188 7.248) 7.253 4.989 ( -0.768 0.768 -4.283) 4.419 5.015 ( 1.751 -1.751 -3.957) 4.668 5.039 ( 0.441 -0.441 9.293) 9.314 5.247 ( 5.497 -5.497 5.229) 9.369 5.529 ( -1.600 1.600 6.178) 6.580 5.569 ( 2.064 -2.064 2.220) 3.668 5.813 ( -1.231 1.231 1.703) 2.435 5.882 ( -0.021 0.021 -8.358) 8.358 6.103 ( 2.865 -2.865 -2.954) 5.014 6.219 ( 2.206 -2.206 -0.519) 3.162 6.320 ( 1.788 -1.788 2.007) 3.229 6.467 ( 2.393 -2.393 5.395) 6.369 6.572 ( 2.597 -2.597 5.920) 6.967 7.063 ( 3.233 -3.233 -1.573) 4.835 7.178 ( 7.742 -7.742 -1.859) 11.106 7.692 ( -5.163 5.163 -0.196) 7.304 7.751 ( -2.500 2.500 0.005) 3.536 11.230 ( -0.883 0.883 7.871) 7.969 11.462 ( -0.122 0.122 -5.153) 5.156 12.514 ( -0.043 0.043 0.271) 0.278 12.541 ( 1.248 -1.248 0.209) 1.777 12.573 ( -1.626 1.626 -0.593) 2.375 12.593 ( -0.646 0.646 -0.414) 1.004 12.872 ( 4.574 -4.574 2.453) 6.918 13.303 ( -2.197 2.197 -3.544) 4.713 ======================= Grid point 81 (33/42) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 0.000 -0.000 -24.229) 24.229 1.053 ( 0.000 -0.000 -24.229) 24.229 1.631 ( 0.000 -0.000 -39.653) 39.653 2.034 ( 0.000 -0.000 -2.193) 2.193 2.034 ( 0.000 -0.000 -2.193) 2.193 2.153 ( -0.000 0.000 5.655) 5.655 2.153 ( -0.000 0.000 5.655) 5.655 2.358 ( 0.000 -0.000 -0.022) 0.022 2.507 ( 0.000 -0.000 -6.275) 6.275 2.507 ( 0.000 -0.000 -6.275) 6.275 2.860 ( 0.000 -0.000 -0.590) 0.590 2.861 ( 0.000 -0.000 -0.477) 0.477 2.880 ( 0.000 -0.000 -1.468) 1.468 3.107 ( 0.000 -0.000 -4.788) 4.788 3.107 ( 0.000 -0.000 -4.788) 4.788 3.524 ( -0.000 0.000 9.143) 9.143 3.699 ( -0.000 0.000 4.490) 4.490 3.739 ( 0.000 -0.000 -18.781) 18.781 3.932 ( -0.000 0.000 5.239) 5.239 3.932 ( -0.000 0.000 5.239) 5.239 4.192 ( -0.000 0.000 5.121) 5.121 4.192 ( -0.000 0.000 5.121) 5.121 4.196 ( -0.000 0.000 1.388) 1.388 4.368 ( 0.000 -0.000 -3.730) 3.730 4.697 ( 0.000 -0.000 -0.704) 0.704 4.707 ( 0.000 -0.000 -7.582) 7.582 4.773 ( -0.000 0.000 0.672) 0.672 4.773 ( -0.000 0.000 0.672) 0.672 4.897 ( 0.000 -0.000 -7.369) 7.369 4.970 ( 0.000 -0.000 -2.842) 2.842 4.970 ( 0.000 -0.000 -2.842) 2.842 5.130 ( -0.000 0.000 9.897) 9.897 5.441 ( -0.000 0.000 17.123) 17.123 5.571 ( -0.000 0.000 2.969) 2.969 5.571 ( -0.000 0.000 2.969) 2.969 5.749 ( 0.000 -0.000 -4.958) 4.958 6.052 ( -0.000 0.000 9.577) 9.577 6.092 ( 0.000 -0.000 -5.179) 5.179 6.092 ( 0.000 -0.000 -5.179) 5.179 6.152 ( -0.000 0.000 2.706) 2.706 6.551 ( -0.000 0.000 5.982) 5.982 6.722 ( -0.000 0.000 12.230) 12.230 6.923 ( 0.000 -0.000 -3.574) 3.574 6.923 ( 0.000 -0.000 -3.574) 3.574 7.795 ( 0.000 -0.000 -0.402) 0.402 7.795 ( 0.000 -0.000 -0.402) 0.402 11.346 ( 0.000 -0.000 -8.286) 8.286 11.450 ( -0.000 0.000 11.732) 11.732 12.529 ( -0.000 0.000 0.787) 0.787 12.529 ( -0.000 0.000 0.787) 0.787 12.591 ( 0.000 -0.000 -1.152) 1.152 12.591 ( 0.000 -0.000 -1.152) 1.152 12.846 ( -0.000 0.000 5.408) 5.408 13.234 ( 0.000 -0.000 -6.799) 6.799 ======================= Grid point 82 (34/42) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( -0.000 17.941 0.000) 17.941 1.667 ( -0.000 20.739 0.000) 20.739 1.738 ( 0.000 -1.161 -0.000) 1.161 2.000 ( 0.000 -0.879 -0.000) 0.879 2.032 ( -0.000 4.263 0.000) 4.263 2.279 ( 0.000 -3.061 -0.000) 3.061 2.332 ( 0.000 -12.693 -0.000) 12.693 2.424 ( -0.000 6.987 0.000) 6.987 2.552 ( -0.000 7.007 0.000) 7.007 2.615 ( -0.000 3.593 0.000) 3.593 2.725 ( 0.000 -1.931 -0.000) 1.931 2.773 ( 0.000 -2.427 -0.000) 2.427 2.902 ( -0.000 25.068 0.000) 25.068 2.908 ( -0.000 0.520 0.000) 0.520 3.111 ( -0.000 2.588 0.000) 2.588 3.140 ( 0.000 -10.970 -0.000) 10.970 3.770 ( 0.000 -6.913 -0.000) 6.913 3.850 ( -0.000 5.895 0.000) 5.895 3.855 ( 0.000 -13.001 -0.000) 13.001 3.969 ( 0.000 -2.374 -0.000) 2.374 4.003 ( 0.000 -5.160 -0.000) 5.160 4.250 ( -0.000 1.233 0.000) 1.233 4.316 ( -0.000 10.370 0.000) 10.370 4.464 ( -0.000 0.766 0.000) 0.766 4.466 ( 0.000 -0.070 -0.000) 0.070 4.643 ( -0.000 2.841 0.000) 2.841 4.783 ( 0.000 -2.159 -0.000) 2.159 4.849 ( -0.000 4.634 0.000) 4.634 5.043 ( -0.000 0.501 0.000) 0.501 5.049 ( 0.000 -3.707 -0.000) 3.707 5.099 ( -0.000 1.318 0.000) 1.318 5.165 ( 0.000 -9.261 -0.000) 9.261 5.287 ( -0.000 4.024 0.000) 4.024 5.359 ( 0.000 -3.655 -0.000) 3.655 5.769 ( 0.000 -0.568 -0.000) 0.568 5.777 ( 0.000 -7.350 -0.000) 7.350 5.820 ( -0.000 4.785 0.000) 4.785 6.094 ( -0.000 1.760 0.000) 1.760 6.345 ( -0.000 1.313 0.000) 1.313 6.358 ( 0.000 -4.776 -0.000) 4.776 6.568 ( 0.000 -1.253 -0.000) 1.253 6.756 ( 0.000 -7.508 -0.000) 7.508 7.412 ( -0.000 10.142 0.000) 10.142 7.431 ( -0.000 6.149 0.000) 6.149 7.498 ( 0.000 -5.486 -0.000) 5.486 7.500 ( 0.000 -8.269 -0.000) 8.269 11.134 ( -0.000 0.519 0.000) 0.519 11.549 ( 0.000 -2.988 -0.000) 2.988 12.514 ( 0.000 -0.497 -0.000) 0.497 12.523 ( -0.000 0.720 0.000) 0.720 12.567 ( -0.000 0.671 0.000) 0.671 12.575 ( 0.000 -0.617 -0.000) 0.617 13.071 ( 0.000 -4.349 -0.000) 4.349 13.165 ( -0.000 5.301 0.000) 5.301 ======================= Grid point 83 (35/42) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -1.479 2.169 0.000) 2.625 1.895 ( -0.170 6.360 0.000) 6.362 1.937 ( 1.133 -0.489 -0.000) 1.234 2.010 ( 0.299 -10.755 -0.000) 10.759 2.069 ( 0.134 -0.757 -0.000) 0.768 2.120 ( 2.221 10.748 0.000) 10.976 2.227 ( 4.592 -6.206 -0.000) 7.720 2.524 ( -7.414 3.449 0.000) 8.177 2.600 ( -2.762 12.600 0.000) 12.899 2.633 ( -7.146 3.449 0.000) 7.934 2.766 ( 0.516 0.634 0.000) 0.818 2.776 ( 3.102 -0.062 -0.000) 3.103 2.876 ( -2.098 -8.095 -0.000) 8.363 2.980 ( 4.729 0.780 -0.000) 4.793 3.057 ( -7.914 2.730 0.000) 8.372 3.517 ( 6.055 13.543 0.000) 14.836 3.590 ( 0.877 -9.894 -0.000) 9.933 3.691 ( 0.967 1.362 0.000) 1.670 3.886 ( -1.089 -2.252 -0.000) 2.501 3.931 ( 0.845 -2.496 -0.000) 2.635 4.025 ( 2.580 4.637 0.000) 5.307 4.240 ( -2.475 -3.023 -0.000) 3.907 4.339 ( -5.546 -0.143 0.000) 5.548 4.458 ( -4.673 3.967 0.000) 6.129 4.526 ( -1.291 9.899 0.000) 9.983 4.637 ( -3.363 1.636 0.000) 3.740 4.685 ( -4.140 -1.183 0.000) 4.306 4.779 ( -9.173 3.312 0.000) 9.752 4.951 ( 0.423 -4.577 -0.000) 4.597 4.992 ( 4.981 -6.354 -0.000) 8.073 5.084 ( 0.510 -2.425 -0.000) 2.478 5.192 ( 5.813 -2.392 -0.000) 6.286 5.246 ( -0.613 -4.867 -0.000) 4.905 5.329 ( -5.684 5.574 0.000) 7.961 5.625 ( 0.763 -5.298 -0.000) 5.353 5.816 ( 3.686 -0.312 -0.000) 3.699 5.955 ( 1.590 3.210 0.000) 3.582 6.202 ( 6.335 2.302 -0.000) 6.740 6.235 ( 1.779 -5.956 -0.000) 6.216 6.366 ( 1.578 -1.609 -0.000) 2.254 6.466 ( -3.882 -4.539 -0.000) 5.973 6.622 ( 2.511 -5.371 -0.000) 5.929 7.199 ( -1.606 -7.913 -0.000) 8.075 7.392 ( 6.516 -9.758 -0.000) 11.734 7.545 ( -5.696 8.369 0.000) 10.124 7.652 ( -1.028 6.362 0.000) 6.445 11.133 ( -1.179 0.884 0.000) 1.474 11.524 ( 1.434 -1.285 -0.000) 1.925 12.515 ( 0.637 -0.286 -0.000) 0.698 12.534 ( -1.740 2.074 0.000) 2.708 12.575 ( 1.849 -1.581 -0.000) 2.432 12.575 ( -0.887 1.023 0.000) 1.354 12.976 ( 3.141 -6.269 -0.000) 7.012 13.257 ( -1.970 4.523 0.000) 4.933 ======================= Grid point 88 (36/42) ======================= q-point: (-0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 0.000 0.000 -4.244) 4.244 1.869 ( 0.000 0.000 4.244) 4.244 1.977 ( 0.000 0.000 -5.801) 5.801 1.977 ( 0.000 0.000 5.801) 5.801 2.062 ( 0.000 0.000 -0.525) 0.525 2.062 ( 0.000 0.000 0.525) 0.525 2.343 ( 0.000 0.000 -4.012) 4.012 2.343 ( 0.000 0.000 4.012) 4.012 2.588 ( 0.000 0.000 -2.209) 2.209 2.588 ( 0.000 0.000 2.209) 2.209 2.593 ( -0.000 -0.000 -10.786) 10.786 2.593 ( 0.000 0.000 10.786) 10.786 2.668 ( 0.000 0.000 -11.351) 11.351 2.668 ( -0.000 -0.000 11.351) 11.351 3.519 ( -0.000 -0.000 -1.539) 1.539 3.519 ( 0.000 0.000 1.539) 1.539 3.754 ( 0.000 0.000 -12.971) 12.971 3.754 ( 0.000 0.000 12.971) 12.971 3.913 ( 0.000 0.000 -2.233) 2.233 3.913 ( 0.000 0.000 2.233) 2.233 4.000 ( 0.000 0.000 -7.473) 7.473 4.000 ( -0.000 -0.000 7.473) 7.473 4.173 ( 0.000 0.000 -1.290) 1.290 4.173 ( 0.000 0.000 1.290) 1.290 4.451 ( 0.000 0.000 -5.745) 5.745 4.451 ( -0.000 -0.000 5.745) 5.745 4.474 ( 0.000 0.000 -0.903) 0.903 4.474 ( -0.000 -0.000 0.903) 0.903 5.006 ( 0.000 0.000 -6.928) 6.928 5.006 ( 0.000 0.000 6.928) 6.928 5.170 ( 0.000 0.000 -6.013) 6.013 5.170 ( 0.000 0.000 6.013) 6.013 5.348 ( 0.000 0.000 -8.117) 8.117 5.348 ( 0.000 0.000 8.117) 8.117 5.951 ( 0.000 0.000 -0.682) 0.682 5.951 ( 0.000 0.000 0.682) 0.682 6.013 ( 0.000 0.000 -8.635) 8.635 6.013 ( 0.000 0.000 8.635) 8.635 6.321 ( 0.000 0.000 -3.241) 3.241 6.321 ( 0.000 0.000 3.241) 3.241 6.667 ( 0.000 0.000 -3.477) 3.477 6.667 ( 0.000 0.000 3.477) 3.477 7.238 ( 0.000 0.000 -0.965) 0.965 7.238 ( 0.000 0.000 0.965) 0.965 7.597 ( 0.000 0.000 -4.024) 4.024 7.597 ( 0.000 0.000 4.024) 4.024 11.349 ( 0.000 0.000 -11.491) 11.491 11.349 ( 0.000 0.000 11.491) 11.491 12.456 ( 0.000 0.000 -1.156) 1.156 12.456 ( 0.000 0.000 1.156) 1.156 12.640 ( 0.000 0.000 -1.837) 1.837 12.640 ( 0.000 0.000 1.837) 1.837 13.139 ( 0.000 0.000 -0.183) 0.183 13.139 ( 0.000 0.000 0.183) 0.183 ======================= Grid point 96 (37/42) ======================= q-point: (-0.46 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 0.000 -5.112 -18.877) 19.557 1.547 ( 0.000 -8.119 -16.784) 18.644 2.016 ( -0.000 1.086 4.100) 4.241 2.045 ( -0.000 -2.696 7.655) 8.115 2.061 ( 0.000 1.019 -1.421) 1.749 2.072 ( -0.000 -2.245 3.678) 4.309 2.302 ( -0.000 5.116 0.757) 5.172 2.376 ( 0.000 -6.346 -23.358) 24.205 2.629 ( 0.000 0.101 -5.422) 5.423 2.652 ( 0.000 -1.767 -6.182) 6.429 2.835 ( -0.000 3.134 -0.417) 3.162 2.838 ( -0.000 3.084 0.357) 3.105 2.842 ( -0.000 4.608 -2.146) 5.083 3.113 ( -0.000 5.297 3.040) 6.107 3.166 ( 0.000 1.541 -3.284) 3.627 3.444 ( -0.000 -6.403 5.988) 8.767 3.625 ( -0.000 -2.658 3.513) 4.405 3.841 ( -0.000 11.025 -3.260) 11.496 3.869 ( -0.000 3.732 2.551) 4.520 3.879 ( -0.000 -1.125 1.706) 2.044 4.136 ( -0.000 3.489 -0.016) 3.489 4.166 ( -0.000 -6.785 3.501) 7.635 4.291 ( 0.000 -6.821 -11.295) 13.195 4.412 ( 0.000 1.480 -1.909) 2.416 4.693 ( -0.000 4.419 -0.922) 4.514 4.719 ( -0.000 0.695 1.678) 1.816 4.733 ( -0.000 1.953 0.866) 2.137 4.851 ( 0.000 -0.558 -5.513) 5.541 4.925 ( -0.000 -1.420 7.828) 7.956 4.981 ( 0.000 -1.781 -4.516) 4.854 4.999 ( -0.000 1.565 3.468) 3.805 5.080 ( -0.000 -1.649 11.983) 12.096 5.152 ( 0.000 -7.221 0.783) 7.263 5.545 ( -0.000 -0.580 4.491) 4.529 5.548 ( 0.000 -1.167 0.065) 1.169 5.829 ( -0.000 3.737 4.617) 5.940 5.884 ( 0.000 -0.800 -7.959) 7.999 6.076 ( 0.000 1.603 -3.957) 4.269 6.165 ( -0.000 -1.537 2.499) 2.934 6.315 ( 0.000 -6.520 -1.179) 6.626 6.446 ( -0.000 -3.038 5.493) 6.278 6.534 ( -0.000 -2.658 8.402) 8.813 7.045 ( 0.000 -6.000 -1.977) 6.317 7.076 ( 0.000 -7.886 -1.961) 8.126 7.760 ( -0.000 4.193 -0.294) 4.203 7.766 ( -0.000 3.648 -0.342) 3.664 11.240 ( -0.000 0.811 8.061) 8.102 11.465 ( 0.000 0.826 -5.023) 5.090 12.512 ( -0.000 0.219 0.489) 0.535 12.528 ( 0.000 -1.059 0.340) 1.112 12.591 ( -0.000 1.649 -0.692) 1.788 12.602 ( 0.000 0.748 -0.701) 1.025 12.819 ( -0.000 -5.361 2.990) 6.138 13.327 ( 0.000 2.411 -4.262) 4.897 ======================= Grid point 108 (38/42) ======================= q-point: ( 0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( -0.000 3.098 0.000) 3.098 1.901 ( -0.000 7.612 0.000) 7.612 1.920 ( -0.000 0.289 0.000) 0.289 2.030 ( 0.000 -13.863 -0.000) 13.863 2.074 ( -0.000 0.570 0.000) 0.570 2.092 ( -0.000 12.006 0.000) 12.006 2.145 ( 0.000 -9.551 -0.000) 9.551 2.620 ( -0.000 8.667 0.000) 8.667 2.670 ( -0.000 1.645 0.000) 1.645 2.679 ( -0.000 1.119 0.000) 1.119 2.723 ( -0.000 5.094 0.000) 5.094 2.736 ( -0.000 0.312 0.000) 0.312 2.914 ( -0.000 0.051 0.000) 0.051 2.948 ( 0.000 -4.479 -0.000) 4.479 3.158 ( -0.000 2.293 0.000) 2.293 3.432 ( -0.000 22.261 0.000) 22.261 3.583 ( 0.000 -11.603 -0.000) 11.603 3.660 ( 0.000 -3.549 -0.000) 3.549 3.908 ( 0.000 -2.636 -0.000) 2.636 3.913 ( 0.000 -3.330 -0.000) 3.330 3.998 ( -0.000 7.233 0.000) 7.233 4.270 ( 0.000 -1.266 -0.000) 1.266 4.425 ( 0.000 -2.624 -0.000) 2.624 4.498 ( -0.000 2.315 0.000) 2.315 4.541 ( -0.000 9.645 0.000) 9.645 4.672 ( -0.000 0.271 0.000) 0.271 4.737 ( 0.000 -1.967 -0.000) 1.967 4.915 ( -0.000 1.408 0.000) 1.408 4.935 ( 0.000 -7.814 -0.000) 7.814 4.937 ( 0.000 -6.335 -0.000) 6.335 5.075 ( 0.000 -1.005 -0.000) 1.005 5.095 ( 0.000 -1.389 -0.000) 1.389 5.265 ( 0.000 -5.541 -0.000) 5.541 5.395 ( -0.000 5.275 0.000) 5.275 5.628 ( 0.000 -5.696 -0.000) 5.696 5.763 ( -0.000 0.195 0.000) 0.195 5.942 ( -0.000 6.396 0.000) 6.396 6.117 ( -0.000 0.472 0.000) 0.472 6.208 ( 0.000 -8.619 -0.000) 8.619 6.351 ( 0.000 -0.608 -0.000) 0.608 6.525 ( 0.000 -2.803 -0.000) 2.803 6.577 ( 0.000 -8.949 -0.000) 8.949 7.248 ( 0.000 -10.713 -0.000) 10.713 7.291 ( 0.000 -9.917 -0.000) 9.917 7.625 ( -0.000 8.383 0.000) 8.383 7.647 ( -0.000 7.561 0.000) 7.561 11.147 ( -0.000 0.660 0.000) 0.660 11.508 ( 0.000 -0.677 -0.000) 0.677 12.507 ( 0.000 -0.137 -0.000) 0.137 12.554 ( 0.000 -1.292 -0.000) 1.292 12.554 ( -0.000 2.045 0.000) 2.045 12.586 ( -0.000 1.098 0.000) 1.098 12.940 ( 0.000 -7.335 -0.000) 7.335 13.279 ( -0.000 5.074 0.000) 5.074 ======================= Grid point 111 (39/42) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 5.093 -5.093 -0.000) 7.203 1.802 ( -3.033 3.033 0.000) 4.290 1.913 ( 1.158 -1.158 -0.000) 1.638 1.992 ( 8.638 -8.638 -0.000) 12.216 2.028 ( -2.545 2.545 0.000) 3.600 2.099 ( 2.305 -2.305 -0.000) 3.259 2.269 ( -3.035 3.035 0.000) 4.292 2.593 ( -4.319 4.319 0.000) 6.108 2.686 ( 3.602 -3.602 -0.000) 5.094 2.750 ( -5.641 5.641 0.000) 7.977 2.755 ( 1.818 -1.818 -0.000) 2.571 2.810 ( -2.587 2.587 0.000) 3.659 2.907 ( -9.690 9.690 0.000) 13.703 2.961 ( 2.509 -2.509 -0.000) 3.549 3.134 ( -3.994 3.994 0.000) 5.649 3.433 ( 4.695 -4.695 -0.000) 6.639 3.593 ( 0.378 -0.378 -0.000) 0.534 3.861 ( 0.217 -0.217 -0.000) 0.307 3.870 ( -5.838 5.838 0.000) 8.256 3.889 ( 1.410 -1.410 -0.000) 1.994 4.039 ( 1.890 -1.890 -0.000) 2.672 4.159 ( 0.411 -0.411 -0.000) 0.582 4.392 ( -3.020 3.020 0.000) 4.271 4.532 ( -2.038 2.038 0.000) 2.882 4.634 ( -1.493 1.493 0.000) 2.111 4.683 ( -1.469 1.469 0.000) 2.077 4.710 ( -2.594 2.594 0.000) 3.668 4.850 ( 4.237 -4.237 -0.000) 5.992 4.857 ( -4.095 4.095 0.000) 5.791 4.866 ( 4.611 -4.611 -0.000) 6.522 5.047 ( 1.109 -1.109 -0.000) 1.568 5.126 ( 3.648 -3.648 -0.000) 5.159 5.152 ( 2.575 -2.575 -0.000) 3.641 5.450 ( -4.402 4.402 0.000) 6.225 5.551 ( 1.530 -1.530 -0.000) 2.163 5.799 ( 1.246 -1.246 -0.000) 1.762 6.013 ( -2.756 2.756 0.000) 3.898 6.093 ( 5.799 -5.799 -0.000) 8.201 6.225 ( 1.847 -1.847 -0.000) 2.613 6.341 ( 0.944 -0.944 -0.000) 1.335 6.357 ( 2.826 -2.826 -0.000) 3.996 6.524 ( 4.341 -4.341 -0.000) 6.139 7.078 ( 2.939 -2.939 -0.000) 4.157 7.197 ( 7.677 -7.677 -0.000) 10.857 7.694 ( -5.306 5.306 0.000) 7.504 7.751 ( -2.753 2.753 0.000) 3.893 11.151 ( -0.713 0.713 0.000) 1.008 11.512 ( 0.029 -0.029 -0.000) 0.041 12.511 ( 0.146 -0.146 -0.000) 0.206 12.539 ( 1.411 -1.411 -0.000) 1.995 12.579 ( -1.745 1.745 0.000) 2.468 12.597 ( -0.903 0.903 0.000) 1.277 12.848 ( 5.007 -5.007 -0.000) 7.081 13.338 ( -2.818 2.818 0.000) 3.985 ======================= Grid point 124 (40/42) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 0.000 -0.000 -17.895) 17.895 1.453 ( 0.000 -0.000 -17.895) 17.895 2.016 ( -0.000 0.000 8.325) 8.325 2.016 ( -0.000 0.000 8.325) 8.325 2.071 ( 0.000 -0.000 -1.180) 1.180 2.071 ( 0.000 -0.000 -1.180) 1.180 2.302 ( 0.000 -0.000 -30.024) 30.024 2.354 ( -0.000 0.000 0.373) 0.373 2.634 ( 0.000 -0.000 -6.247) 6.247 2.634 ( 0.000 -0.000 -6.247) 6.247 2.869 ( 0.000 -0.000 -0.336) 0.336 2.870 ( 0.000 -0.000 -0.410) 0.410 2.899 ( 0.000 -0.000 -0.472) 0.472 3.185 ( 0.000 -0.000 -3.054) 3.054 3.185 ( 0.000 -0.000 -3.054) 3.054 3.374 ( -0.000 0.000 6.052) 6.052 3.585 ( -0.000 0.000 7.514) 7.514 3.867 ( -0.000 0.000 1.585) 1.585 3.867 ( -0.000 0.000 1.585) 1.585 4.082 ( -0.000 0.000 5.726) 5.726 4.082 ( -0.000 0.000 5.726) 5.726 4.140 ( 0.000 -0.000 -23.088) 23.088 4.172 ( -0.000 0.000 1.004) 1.004 4.431 ( 0.000 -0.000 -2.667) 2.667 4.709 ( 0.000 -0.000 -0.433) 0.433 4.754 ( -0.000 0.000 1.147) 1.147 4.754 ( -0.000 0.000 1.147) 1.147 4.849 ( 0.000 -0.000 -6.741) 6.741 4.912 ( -0.000 0.000 11.090) 11.090 5.014 ( 0.000 -0.000 -1.708) 1.708 5.014 ( 0.000 -0.000 -1.708) 1.708 5.019 ( 0.000 -0.000 -4.740) 4.740 5.057 ( -0.000 0.000 22.719) 22.719 5.538 ( -0.000 0.000 0.733) 0.733 5.538 ( -0.000 0.000 0.733) 0.733 5.865 ( 0.000 -0.000 -6.583) 6.583 5.872 ( -0.000 0.000 8.412) 8.412 6.156 ( 0.000 -0.000 -2.995) 2.995 6.163 ( 0.000 -0.000 -2.322) 2.322 6.163 ( 0.000 -0.000 -2.322) 2.322 6.421 ( -0.000 0.000 7.365) 7.365 6.499 ( -0.000 0.000 10.546) 10.546 6.983 ( 0.000 -0.000 -2.447) 2.447 6.983 ( 0.000 -0.000 -2.447) 2.447 7.804 ( 0.000 -0.000 -0.512) 0.512 7.804 ( 0.000 -0.000 -0.512) 0.512 11.249 ( -0.000 0.000 8.448) 8.448 11.477 ( 0.000 -0.000 -5.061) 5.061 12.516 ( -0.000 0.000 0.516) 0.516 12.516 ( -0.000 0.000 0.516) 0.516 12.610 ( 0.000 -0.000 -0.820) 0.820 12.610 ( 0.000 -0.000 -0.820) 0.820 12.757 ( -0.000 0.000 3.603) 3.603 13.353 ( 0.000 -0.000 -5.081) 5.081 ======================= Grid point 137 (41/42) ======================= q-point: ( 0.42 0.58 -0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 0.000 -9.005 -0.000) 9.005 1.827 ( 0.000 -11.865 -0.000) 11.865 1.842 ( -0.000 3.474 0.000) 3.474 1.897 ( 0.000 -1.201 -0.000) 1.201 2.059 ( -0.000 2.033 0.000) 2.033 2.082 ( -0.000 0.173 0.000) 0.173 2.293 ( -0.000 5.742 0.000) 5.742 2.648 ( 0.000 -1.232 -0.000) 1.232 2.688 ( -0.000 0.803 0.000) 0.803 2.693 ( -0.000 0.697 0.000) 0.697 2.835 ( -0.000 3.772 0.000) 3.772 2.838 ( -0.000 3.398 0.000) 3.398 2.908 ( 0.000 -0.586 -0.000) 0.586 3.024 ( -0.000 10.808 0.000) 10.808 3.199 ( -0.000 1.401 0.000) 1.401 3.384 ( 0.000 -6.514 -0.000) 6.514 3.587 ( 0.000 -4.549 -0.000) 4.549 3.834 ( -0.000 14.804 0.000) 14.804 3.866 ( 0.000 -0.994 -0.000) 0.994 3.869 ( 0.000 -1.019 -0.000) 1.019 4.127 ( -0.000 4.109 0.000) 4.109 4.128 ( 0.000 -9.137 -0.000) 9.137 4.431 ( -0.000 2.023 0.000) 2.023 4.541 ( -0.000 0.907 0.000) 0.907 4.669 ( 0.000 -0.419 -0.000) 0.419 4.698 ( -0.000 4.495 0.000) 4.495 4.711 ( 0.000 -0.211 -0.000) 0.211 4.802 ( 0.000 -5.415 -0.000) 5.415 4.818 ( 0.000 -2.956 -0.000) 2.956 4.920 ( 0.000 -0.235 -0.000) 0.235 5.049 ( 0.000 -1.386 -0.000) 1.386 5.056 ( 0.000 -1.887 -0.000) 1.887 5.133 ( 0.000 -5.732 -0.000) 5.732 5.491 ( -0.000 3.497 0.000) 3.497 5.550 ( 0.000 -1.826 -0.000) 1.826 5.776 ( -0.000 0.746 0.000) 0.746 6.028 ( 0.000 -7.162 -0.000) 7.162 6.086 ( -0.000 6.729 0.000) 6.729 6.127 ( -0.000 1.181 0.000) 1.181 6.329 ( 0.000 -1.113 -0.000) 1.113 6.378 ( 0.000 -9.381 -0.000) 9.381 6.449 ( 0.000 -4.208 -0.000) 4.208 7.065 ( 0.000 -5.683 -0.000) 5.683 7.096 ( 0.000 -7.557 -0.000) 7.557 7.763 ( -0.000 4.389 0.000) 4.389 7.769 ( -0.000 3.809 0.000) 3.809 11.160 ( -0.000 0.472 0.000) 0.472 11.514 ( -0.000 0.812 0.000) 0.812 12.508 ( -0.000 0.163 0.000) 0.163 12.525 ( 0.000 -1.206 -0.000) 1.206 12.598 ( -0.000 1.759 0.000) 1.759 12.609 ( -0.000 0.861 0.000) 0.861 12.790 ( 0.000 -5.849 -0.000) 5.849 13.370 ( -0.000 3.115 0.000) 3.115 ======================= Grid point 164 (42/42) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( -0.000 0.000 0.000) 0.000 1.674 ( -0.000 0.000 0.000) 0.000 1.883 ( 0.000 -0.000 -0.000) 0.000 1.883 ( 0.000 -0.000 -0.000) 0.000 2.084 ( 0.000 -0.000 -0.000) 0.000 2.084 ( 0.000 -0.000 -0.000) 0.000 2.349 ( 0.000 -0.000 -0.000) 0.000 2.635 ( -0.000 0.000 0.000) 0.000 2.701 ( 0.000 -0.000 -0.000) 0.000 2.701 ( 0.000 -0.000 -0.000) 0.000 2.872 ( 0.000 -0.000 -0.000) 0.000 2.874 ( 0.000 -0.000 -0.000) 0.000 2.899 ( -0.000 0.000 0.000) 0.000 3.214 ( 0.000 -0.000 -0.000) 0.000 3.214 ( 0.000 -0.000 -0.000) 0.000 3.314 ( 0.000 -0.000 -0.000) 0.000 3.479 ( 0.000 -0.000 -0.000) 0.000 3.859 ( 0.000 -0.000 -0.000) 0.000 3.859 ( 0.000 -0.000 -0.000) 0.000 4.017 ( 0.000 -0.000 -0.000) 0.000 4.017 ( 0.000 -0.000 -0.000) 0.000 4.162 ( 0.000 -0.000 -0.000) 0.000 4.458 ( 0.000 -0.000 -0.000) 0.000 4.539 ( -0.000 0.000 0.000) 0.000 4.660 ( 0.000 -0.000 -0.000) 0.000 4.713 ( 0.000 -0.000 -0.000) 0.000 4.741 ( 0.000 -0.000 -0.000) 0.000 4.741 ( 0.000 -0.000 -0.000) 0.000 4.791 ( -0.000 0.000 0.000) 0.000 4.922 ( -0.000 0.000 0.000) 0.000 5.030 ( 0.000 -0.000 -0.000) 0.000 5.030 ( 0.000 -0.000 -0.000) 0.000 5.066 ( 0.000 -0.000 -0.000) 0.000 5.533 ( 0.000 -0.000 -0.000) 0.000 5.533 ( 0.000 -0.000 -0.000) 0.000 5.783 ( 0.000 -0.000 -0.000) 0.000 5.945 ( 0.000 -0.000 -0.000) 0.000 6.184 ( 0.000 -0.000 -0.000) 0.000 6.184 ( 0.000 -0.000 -0.000) 0.000 6.221 ( -0.000 0.000 0.000) 0.000 6.316 ( 0.000 -0.000 -0.000) 0.000 6.381 ( 0.000 -0.000 -0.000) 0.000 7.007 ( 0.000 -0.000 -0.000) 0.000 7.007 ( 0.000 -0.000 -0.000) 0.000 7.810 ( 0.000 -0.000 -0.000) 0.000 7.810 ( 0.000 -0.000 -0.000) 0.000 11.165 ( 0.000 -0.000 -0.000) 0.000 11.526 ( 0.000 -0.000 -0.000) 0.000 12.511 ( 0.000 -0.000 -0.000) 0.000 12.511 ( 0.000 -0.000 -0.000) 0.000 12.618 ( 0.000 -0.000 -0.000) 0.000 12.618 ( 0.000 -0.000 -0.000) 0.000 12.722 ( 0.000 -0.000 -0.000) 0.000 13.404 ( 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 10.0 813.032 813.032 1041.851 0.000 -0.000 -0.000 3/15552 20.0 134.780 134.780 150.765 0.000 -0.000 -0.000 3/15552 30.0 48.015 48.015 52.301 0.000 -0.000 -0.000 3/15552 40.0 24.051 24.051 25.920 0.000 -0.000 -0.000 3/15552 50.0 14.893 14.893 15.934 0.000 -0.000 -0.000 3/15552 60.0 10.511 10.511 11.200 0.000 -0.000 -0.000 3/15552 70.0 8.061 8.061 8.574 0.000 -0.000 -0.000 3/15552 80.0 6.533 6.533 6.944 0.000 -0.000 -0.000 3/15552 90.0 5.500 5.500 5.845 0.000 -0.000 -0.000 3/15552 100.0 4.758 4.758 5.058 0.000 -0.000 -0.000 3/15552 110.0 4.201 4.201 4.466 0.000 -0.000 -0.000 3/15552 120.0 3.766 3.766 4.005 0.000 -0.000 -0.000 3/15552 130.0 3.418 3.418 3.635 0.000 -0.000 -0.000 3/15552 140.0 3.131 3.131 3.331 0.000 -0.000 -0.000 3/15552 150.0 2.892 2.892 3.077 0.000 -0.000 -0.000 3/15552 160.0 2.688 2.688 2.860 0.000 -0.000 -0.000 3/15552 170.0 2.512 2.512 2.674 0.000 -0.000 -0.000 3/15552 180.0 2.359 2.359 2.512 0.000 -0.000 -0.000 3/15552 190.0 2.225 2.225 2.369 0.000 -0.000 -0.000 3/15552 200.0 2.105 2.105 2.242 0.000 -0.000 -0.000 3/15552 210.0 1.999 1.999 2.128 0.000 -0.000 -0.000 3/15552 220.0 1.902 1.902 2.026 0.000 -0.000 -0.000 3/15552 230.0 1.815 1.815 1.934 0.000 -0.000 -0.000 3/15552 240.0 1.736 1.736 1.849 0.000 -0.000 -0.000 3/15552 250.0 1.664 1.664 1.773 0.000 -0.000 -0.000 3/15552 260.0 1.598 1.598 1.702 0.000 -0.000 -0.000 3/15552 270.0 1.536 1.536 1.637 0.000 -0.000 -0.000 3/15552 280.0 1.480 1.480 1.577 0.000 -0.000 -0.000 3/15552 290.0 1.427 1.427 1.521 0.000 -0.000 -0.000 3/15552 300.0 1.379 1.379 1.469 0.000 -0.000 -0.000 3/15552 310.0 1.333 1.333 1.420 0.000 -0.000 -0.000 3/15552 320.0 1.291 1.291 1.375 0.000 -0.000 -0.000 3/15552 330.0 1.251 1.251 1.333 0.000 -0.000 -0.000 3/15552 340.0 1.213 1.213 1.293 0.000 -0.000 -0.000 3/15552 350.0 1.178 1.178 1.255 0.000 -0.000 -0.000 3/15552 360.0 1.145 1.145 1.220 0.000 -0.000 -0.000 3/15552 370.0 1.114 1.114 1.187 0.000 -0.000 -0.000 3/15552 380.0 1.084 1.084 1.155 0.000 -0.000 -0.000 3/15552 390.0 1.056 1.056 1.125 0.000 -0.000 -0.000 3/15552 400.0 1.029 1.029 1.097 0.000 -0.000 -0.000 3/15552 410.0 1.004 1.004 1.070 0.000 -0.000 -0.000 3/15552 420.0 0.980 0.980 1.044 0.000 -0.000 -0.000 3/15552 430.0 0.957 0.957 1.019 0.000 -0.000 -0.000 3/15552 440.0 0.935 0.935 0.996 0.000 -0.000 -0.000 3/15552 450.0 0.914 0.914 0.974 0.000 -0.000 -0.000 3/15552 460.0 0.894 0.894 0.952 0.000 -0.000 -0.000 3/15552 470.0 0.875 0.875 0.932 0.000 -0.000 -0.000 3/15552 480.0 0.856 0.856 0.912 0.000 -0.000 -0.000 3/15552 490.0 0.839 0.839 0.894 0.000 -0.000 -0.000 3/15552 500.0 0.822 0.822 0.876 0.000 -0.000 -0.000 3/15552 510.0 0.806 0.806 0.859 0.000 -0.000 -0.000 3/15552 520.0 0.790 0.790 0.842 0.000 -0.000 -0.000 3/15552 530.0 0.775 0.775 0.826 0.000 -0.000 -0.000 3/15552 540.0 0.761 0.761 0.811 0.000 -0.000 -0.000 3/15552 550.0 0.747 0.747 0.796 0.000 -0.000 -0.000 3/15552 560.0 0.734 0.734 0.782 0.000 -0.000 -0.000 3/15552 570.0 0.721 0.721 0.768 0.000 -0.000 -0.000 3/15552 580.0 0.708 0.708 0.755 0.000 -0.000 -0.000 3/15552 590.0 0.696 0.696 0.742 0.000 -0.000 -0.000 3/15552 600.0 0.685 0.685 0.729 0.000 -0.000 -0.000 3/15552 610.0 0.673 0.673 0.717 0.000 -0.000 -0.000 3/15552 620.0 0.662 0.662 0.706 0.000 -0.000 -0.000 3/15552 630.0 0.652 0.652 0.695 0.000 -0.000 -0.000 3/15552 640.0 0.642 0.642 0.684 0.000 -0.000 -0.000 3/15552 650.0 0.632 0.632 0.673 0.000 -0.000 -0.000 3/15552 660.0 0.622 0.622 0.663 0.000 -0.000 -0.000 3/15552 670.0 0.613 0.613 0.653 0.000 -0.000 -0.000 3/15552 680.0 0.604 0.604 0.643 0.000 -0.000 -0.000 3/15552 690.0 0.595 0.595 0.634 0.000 -0.000 -0.000 3/15552 700.0 0.587 0.587 0.625 0.000 -0.000 -0.000 3/15552 710.0 0.578 0.578 0.616 0.000 -0.000 -0.000 3/15552 720.0 0.570 0.570 0.608 0.000 -0.000 -0.000 3/15552 730.0 0.563 0.563 0.599 0.000 -0.000 -0.000 3/15552 740.0 0.555 0.555 0.591 0.000 -0.000 -0.000 3/15552 750.0 0.548 0.548 0.583 0.000 -0.000 -0.000 3/15552 760.0 0.540 0.540 0.576 0.000 -0.000 -0.000 3/15552 770.0 0.533 0.533 0.568 0.000 -0.000 -0.000 3/15552 780.0 0.527 0.527 0.561 0.000 -0.000 -0.000 3/15552 790.0 0.520 0.520 0.554 0.000 -0.000 -0.000 3/15552 800.0 0.513 0.513 0.547 0.000 -0.000 -0.000 3/15552 810.0 0.507 0.507 0.540 0.000 -0.000 -0.000 3/15552 820.0 0.501 0.501 0.533 0.000 -0.000 -0.000 3/15552 830.0 0.495 0.495 0.527 0.000 -0.000 -0.000 3/15552 840.0 0.489 0.489 0.521 0.000 -0.000 -0.000 3/15552 850.0 0.483 0.483 0.515 0.000 -0.000 -0.000 3/15552 860.0 0.478 0.478 0.509 0.000 -0.000 -0.000 3/15552 870.0 0.472 0.472 0.503 0.000 -0.000 -0.000 3/15552 880.0 0.467 0.467 0.497 0.000 -0.000 -0.000 3/15552 890.0 0.461 0.461 0.491 0.000 -0.000 -0.000 3/15552 900.0 0.456 0.456 0.486 0.000 -0.000 -0.000 3/15552 910.0 0.451 0.451 0.481 0.000 -0.000 -0.000 3/15552 920.0 0.446 0.446 0.475 0.000 -0.000 -0.000 3/15552 930.0 0.442 0.442 0.470 0.000 -0.000 -0.000 3/15552 940.0 0.437 0.437 0.465 0.000 -0.000 -0.000 3/15552 950.0 0.432 0.432 0.460 0.000 -0.000 -0.000 3/15552 960.0 0.428 0.428 0.456 0.000 -0.000 -0.000 3/15552 970.0 0.423 0.423 0.451 0.000 -0.000 -0.000 3/15552 980.0 0.419 0.419 0.446 0.000 -0.000 -0.000 3/15552 990.0 0.415 0.415 0.442 0.000 -0.000 -0.000 3/15552 1000.0 0.411 0.411 0.437 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 2026-01-07 22:03:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|