----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:55:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.960921239999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.175686329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.524713690000000 Atomic positions (fractional): *1 S 0.94075378074087 0.75000000000000 0.64012296077066 32.065 2 S 0.44075378074087 0.75000000000000 0.85987703922934 32.065 3 S 0.05924621925913 0.25000000000000 0.35987703922934 32.065 4 S 0.55924621925913 0.25000000000000 0.14012296077066 32.065 *5 S 0.22428503477404 0.25000000000000 0.70824960110561 32.065 6 S 0.77571496522596 0.75000000000000 0.29175039889439 32.065 7 S 0.72428503477404 0.25000000000000 0.79175039889439 32.065 8 S 0.27571496522596 0.75000000000000 0.20824960110561 32.065 *9 S 0.63558476759582 0.75000000000000 0.55251784383166 32.065 10 S 0.36441523240418 0.25000000000000 0.44748215616834 32.065 11 S 0.13558476759582 0.75000000000000 0.94748215616834 32.065 12 S 0.86441523240418 0.25000000000000 0.05251784383166 32.065 *13 Zn 0.74467863862980 0.25000000000000 0.19691463481139 65.380 14 Zn 0.24467863862980 0.25000000000000 0.30308536518861 65.380 15 Zn 0.25532136137020 0.75000000000000 0.80308536518861 65.380 16 Zn 0.75532136137020 0.75000000000000 0.69691463481139 65.380 *17 Ba 0.48902558367950 0.25000000000000 0.67420881833737 137.327 18 Ba 0.51097441632050 0.75000000000000 0.32579118166263 137.327 19 Ba 0.98902558367950 0.25000000000000 0.82579118166263 137.327 20 Ba 0.01097441632050 0.75000000000000 0.17420881833737 137.327 *21 Ba 0.82654528653555 0.25000000000000 0.48251692328373 137.327 22 Ba 0.17345471346445 0.75000000000000 0.51748307671627 137.327 23 Ba 0.32654528653555 0.25000000000000 0.01748307671627 137.327 24 Ba 0.67345471346445 0.75000000000000 0.98251692328373 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.960921239999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.175686329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.524713690000000 Atomic positions (fractional): *1 S 0.94075378074087 0.75000000000000 0.64012296077066 32.065 > 1 2 S 0.44075378074087 0.75000000000000 0.85987703922934 32.065 > 2 3 S 0.05924621925913 0.25000000000000 0.35987703922934 32.065 > 3 4 S 0.55924621925913 0.25000000000000 0.14012296077066 32.065 > 4 *5 S 0.22428503477404 0.25000000000000 0.70824960110561 32.065 > 5 6 S 0.77571496522596 0.75000000000000 0.29175039889439 32.065 > 6 7 S 0.72428503477404 0.25000000000000 0.79175039889439 32.065 > 7 8 S 0.27571496522596 0.75000000000000 0.20824960110561 32.065 > 8 *9 S 0.63558476759582 0.75000000000000 0.55251784383166 32.065 > 9 10 S 0.36441523240418 0.25000000000000 0.44748215616834 32.065 > 10 11 S 0.13558476759582 0.75000000000000 0.94748215616834 32.065 > 11 12 S 0.86441523240418 0.25000000000000 0.05251784383166 32.065 > 12 *13 Zn 0.74467863862980 0.25000000000000 0.19691463481139 65.380 > 13 14 Zn 0.24467863862980 0.25000000000000 0.30308536518861 65.380 > 14 15 Zn 0.25532136137020 0.75000000000000 0.80308536518861 65.380 > 15 16 Zn 0.75532136137020 0.75000000000000 0.69691463481139 65.380 > 16 *17 Ba 0.48902558367950 0.25000000000000 0.67420881833737 137.327 > 17 18 Ba 0.51097441632050 0.75000000000000 0.32579118166263 137.327 > 18 19 Ba 0.98902558367950 0.25000000000000 0.82579118166263 137.327 > 19 20 Ba 0.01097441632050 0.75000000000000 0.17420881833737 137.327 > 20 *21 Ba 0.82654528653555 0.25000000000000 0.48251692328373 137.327 > 21 22 Ba 0.17345471346445 0.75000000000000 0.51748307671627 137.327 > 22 23 Ba 0.32654528653555 0.25000000000000 0.01748307671627 137.327 > 23 24 Ba 0.67345471346445 0.75000000000000 0.98251692328373 137.327 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 23.921842479999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.527058989999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.524713690000000 Atomic positions (fractional): *1 S 0.47037689037044 0.25000000000000 0.64012296077066 32.065 > 1 2 S 0.97037689037044 0.25000000000000 0.64012296077066 32.065 > 1 3 S 0.47037689037044 0.58333333333333 0.64012296077066 32.065 > 1 4 S 0.97037689037044 0.58333333333333 0.64012296077066 32.065 > 1 5 S 0.47037689037044 0.91666666666667 0.64012296077066 32.065 > 1 6 S 0.97037689037044 0.91666666666667 0.64012296077066 32.065 > 1 7 S 0.22037689037044 0.25000000000000 0.85987703922934 32.065 > 2 8 S 0.72037689037044 0.25000000000000 0.85987703922934 32.065 > 2 9 S 0.22037689037044 0.58333333333333 0.85987703922934 32.065 > 2 10 S 0.72037689037044 0.58333333333333 0.85987703922934 32.065 > 2 11 S 0.22037689037044 0.91666666666667 0.85987703922934 32.065 > 2 12 S 0.72037689037044 0.91666666666667 0.85987703922934 32.065 > 2 13 S 0.02962310962956 0.08333333333333 0.35987703922934 32.065 > 3 14 S 0.52962310962957 0.08333333333333 0.35987703922934 32.065 > 3 15 S 0.02962310962956 0.41666666666667 0.35987703922934 32.065 > 3 16 S 0.52962310962957 0.41666666666667 0.35987703922934 32.065 > 3 17 S 0.02962310962956 0.75000000000000 0.35987703922934 32.065 > 3 18 S 0.52962310962957 0.75000000000000 0.35987703922934 32.065 > 3 19 S 0.27962310962956 0.08333333333333 0.14012296077066 32.065 > 4 20 S 0.77962310962956 0.08333333333333 0.14012296077066 32.065 > 4 21 S 0.27962310962956 0.41666666666667 0.14012296077066 32.065 > 4 22 S 0.77962310962956 0.41666666666667 0.14012296077066 32.065 > 4 23 S 0.27962310962956 0.75000000000000 0.14012296077066 32.065 > 4 24 S 0.77962310962956 0.75000000000000 0.14012296077066 32.065 > 4 *25 S 0.11214251738702 0.08333333333333 0.70824960110561 32.065 > 5 26 S 0.61214251738702 0.08333333333333 0.70824960110561 32.065 > 5 27 S 0.11214251738702 0.41666666666667 0.70824960110561 32.065 > 5 28 S 0.61214251738702 0.41666666666667 0.70824960110561 32.065 > 5 29 S 0.11214251738702 0.75000000000000 0.70824960110561 32.065 > 5 30 S 0.61214251738702 0.75000000000000 0.70824960110561 32.065 > 5 31 S 0.38785748261298 0.25000000000000 0.29175039889439 32.065 > 6 32 S 0.88785748261298 0.25000000000000 0.29175039889439 32.065 > 6 33 S 0.38785748261298 0.58333333333333 0.29175039889439 32.065 > 6 34 S 0.88785748261298 0.58333333333333 0.29175039889439 32.065 > 6 35 S 0.38785748261298 0.91666666666667 0.29175039889439 32.065 > 6 36 S 0.88785748261298 0.91666666666667 0.29175039889439 32.065 > 6 37 S 0.36214251738702 0.08333333333333 0.79175039889439 32.065 > 7 38 S 0.86214251738702 0.08333333333333 0.79175039889439 32.065 > 7 39 S 0.36214251738702 0.41666666666667 0.79175039889439 32.065 > 7 40 S 0.86214251738702 0.41666666666667 0.79175039889439 32.065 > 7 41 S 0.36214251738702 0.75000000000000 0.79175039889439 32.065 > 7 42 S 0.86214251738702 0.75000000000000 0.79175039889439 32.065 > 7 43 S 0.13785748261298 0.25000000000000 0.20824960110561 32.065 > 8 44 S 0.63785748261298 0.25000000000000 0.20824960110561 32.065 > 8 45 S 0.13785748261298 0.58333333333333 0.20824960110561 32.065 > 8 46 S 0.63785748261298 0.58333333333333 0.20824960110561 32.065 > 8 47 S 0.13785748261298 0.91666666666667 0.20824960110561 32.065 > 8 48 S 0.63785748261298 0.91666666666667 0.20824960110561 32.065 > 8 *49 S 0.31779238379791 0.25000000000000 0.55251784383166 32.065 > 9 50 S 0.81779238379791 0.25000000000000 0.55251784383166 32.065 > 9 51 S 0.31779238379791 0.58333333333333 0.55251784383166 32.065 > 9 52 S 0.81779238379791 0.58333333333333 0.55251784383166 32.065 > 9 53 S 0.31779238379791 0.91666666666667 0.55251784383166 32.065 > 9 54 S 0.81779238379791 0.91666666666667 0.55251784383166 32.065 > 9 55 S 0.18220761620209 0.08333333333333 0.44748215616834 32.065 > 10 56 S 0.68220761620209 0.08333333333333 0.44748215616834 32.065 > 10 57 S 0.18220761620209 0.41666666666667 0.44748215616834 32.065 > 10 58 S 0.68220761620209 0.41666666666667 0.44748215616834 32.065 > 10 59 S 0.18220761620209 0.75000000000000 0.44748215616834 32.065 > 10 60 S 0.68220761620209 0.75000000000000 0.44748215616834 32.065 > 10 61 S 0.06779238379791 0.25000000000000 0.94748215616834 32.065 > 11 62 S 0.56779238379791 0.25000000000000 0.94748215616834 32.065 > 11 63 S 0.06779238379791 0.58333333333333 0.94748215616834 32.065 > 11 64 S 0.56779238379791 0.58333333333333 0.94748215616834 32.065 > 11 65 S 0.06779238379791 0.91666666666667 0.94748215616834 32.065 > 11 66 S 0.56779238379791 0.91666666666667 0.94748215616834 32.065 > 11 67 S 0.43220761620209 0.08333333333333 0.05251784383166 32.065 > 12 68 S 0.93220761620209 0.08333333333333 0.05251784383166 32.065 > 12 69 S 0.43220761620209 0.41666666666667 0.05251784383166 32.065 > 12 70 S 0.93220761620209 0.41666666666667 0.05251784383166 32.065 > 12 71 S 0.43220761620209 0.75000000000000 0.05251784383166 32.065 > 12 72 S 0.93220761620209 0.75000000000000 0.05251784383166 32.065 > 12 *73 Zn 0.37233931931490 0.08333333333333 0.19691463481139 65.380 > 13 74 Zn 0.87233931931490 0.08333333333333 0.19691463481139 65.380 > 13 75 Zn 0.37233931931490 0.41666666666667 0.19691463481139 65.380 > 13 76 Zn 0.87233931931490 0.41666666666667 0.19691463481139 65.380 > 13 77 Zn 0.37233931931490 0.75000000000000 0.19691463481139 65.380 > 13 78 Zn 0.87233931931490 0.75000000000000 0.19691463481139 65.380 > 13 79 Zn 0.12233931931490 0.08333333333333 0.30308536518861 65.380 > 14 80 Zn 0.62233931931490 0.08333333333333 0.30308536518861 65.380 > 14 81 Zn 0.12233931931490 0.41666666666667 0.30308536518861 65.380 > 14 82 Zn 0.62233931931490 0.41666666666667 0.30308536518861 65.380 > 14 83 Zn 0.12233931931490 0.75000000000000 0.30308536518861 65.380 > 14 84 Zn 0.62233931931490 0.75000000000000 0.30308536518861 65.380 > 14 85 Zn 0.12766068068510 0.25000000000000 0.80308536518861 65.380 > 15 86 Zn 0.62766068068510 0.25000000000000 0.80308536518861 65.380 > 15 87 Zn 0.12766068068510 0.58333333333333 0.80308536518861 65.380 > 15 88 Zn 0.62766068068510 0.58333333333333 0.80308536518861 65.380 > 15 89 Zn 0.12766068068510 0.91666666666667 0.80308536518861 65.380 > 15 90 Zn 0.62766068068510 0.91666666666667 0.80308536518861 65.380 > 15 91 Zn 0.37766068068510 0.25000000000000 0.69691463481139 65.380 > 16 92 Zn 0.87766068068510 0.25000000000000 0.69691463481139 65.380 > 16 93 Zn 0.37766068068510 0.58333333333333 0.69691463481139 65.380 > 16 94 Zn 0.87766068068510 0.58333333333333 0.69691463481139 65.380 > 16 95 Zn 0.37766068068510 0.91666666666667 0.69691463481139 65.380 > 16 96 Zn 0.87766068068510 0.91666666666667 0.69691463481139 65.380 > 16 *97 Ba 0.24451279183975 0.08333333333333 0.67420881833737 137.327 > 17 98 Ba 0.74451279183975 0.08333333333333 0.67420881833737 137.327 > 17 99 Ba 0.24451279183975 0.41666666666667 0.67420881833737 137.327 > 17 100 Ba 0.74451279183975 0.41666666666667 0.67420881833737 137.327 > 17 101 Ba 0.24451279183975 0.75000000000000 0.67420881833737 137.327 > 17 102 Ba 0.74451279183975 0.75000000000000 0.67420881833737 137.327 > 17 103 Ba 0.25548720816025 0.25000000000000 0.32579118166263 137.327 > 18 104 Ba 0.75548720816025 0.25000000000000 0.32579118166263 137.327 > 18 105 Ba 0.25548720816025 0.58333333333333 0.32579118166263 137.327 > 18 106 Ba 0.75548720816025 0.58333333333333 0.32579118166263 137.327 > 18 107 Ba 0.25548720816025 0.91666666666667 0.32579118166263 137.327 > 18 108 Ba 0.75548720816025 0.91666666666667 0.32579118166263 137.327 > 18 109 Ba 0.49451279183975 0.08333333333333 0.82579118166263 137.327 > 19 110 Ba 0.99451279183975 0.08333333333333 0.82579118166263 137.327 > 19 111 Ba 0.49451279183975 0.41666666666667 0.82579118166263 137.327 > 19 112 Ba 0.99451279183975 0.41666666666667 0.82579118166263 137.327 > 19 113 Ba 0.49451279183975 0.75000000000000 0.82579118166263 137.327 > 19 114 Ba 0.99451279183975 0.75000000000000 0.82579118166263 137.327 > 19 115 Ba 0.00548720816025 0.25000000000000 0.17420881833737 137.327 > 20 116 Ba 0.50548720816025 0.25000000000000 0.17420881833737 137.327 > 20 117 Ba 0.00548720816025 0.58333333333333 0.17420881833737 137.327 > 20 118 Ba 0.50548720816025 0.58333333333333 0.17420881833737 137.327 > 20 119 Ba 0.00548720816025 0.91666666666667 0.17420881833737 137.327 > 20 120 Ba 0.50548720816025 0.91666666666667 0.17420881833737 137.327 > 20 *121 Ba 0.41327264326777 0.08333333333333 0.48251692328373 137.327 > 21 122 Ba 0.91327264326777 0.08333333333333 0.48251692328373 137.327 > 21 123 Ba 0.41327264326777 0.41666666666667 0.48251692328373 137.327 > 21 124 Ba 0.91327264326777 0.41666666666667 0.48251692328373 137.327 > 21 125 Ba 0.41327264326777 0.75000000000000 0.48251692328373 137.327 > 21 126 Ba 0.91327264326777 0.75000000000000 0.48251692328373 137.327 > 21 127 Ba 0.08672735673223 0.25000000000000 0.51748307671627 137.327 > 22 128 Ba 0.58672735673223 0.25000000000000 0.51748307671627 137.327 > 22 129 Ba 0.08672735673223 0.58333333333333 0.51748307671627 137.327 > 22 130 Ba 0.58672735673223 0.58333333333333 0.51748307671627 137.327 > 22 131 Ba 0.08672735673223 0.91666666666667 0.51748307671627 137.327 > 22 132 Ba 0.58672735673223 0.91666666666667 0.51748307671627 137.327 > 22 133 Ba 0.16327264326777 0.08333333333333 0.01748307671627 137.327 > 23 134 Ba 0.66327264326777 0.08333333333333 0.01748307671627 137.327 > 23 135 Ba 0.16327264326777 0.41666666666667 0.01748307671627 137.327 > 23 136 Ba 0.66327264326777 0.41666666666667 0.01748307671627 137.327 > 23 137 Ba 0.16327264326777 0.75000000000000 0.01748307671627 137.327 > 23 138 Ba 0.66327264326777 0.75000000000000 0.01748307671627 137.327 > 23 139 Ba 0.33672735673223 0.25000000000000 0.98251692328373 137.327 > 24 140 Ba 0.83672735673223 0.25000000000000 0.98251692328373 137.327 > 24 141 Ba 0.33672735673223 0.58333333333333 0.98251692328373 137.327 > 24 142 Ba 0.83672735673223 0.58333333333333 0.98251692328373 137.327 > 24 143 Ba 0.33672735673223 0.91666666666667 0.98251692328373 137.327 > 24 144 Ba 0.83672735673223 0.91666666666667 0.98251692328373 137.327 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6373555 0.0000000 0.0000000 0.0000000 6.0080982 0.0000000 0.0000000 0.0000000 5.6570154 -------------------------- Born effective charges -------------------------- 1 S -2.7006673 0.0000000 0.0046911 0.0000000 -2.1484826 0.0000000 -0.0501302 0.0000000 -2.3432003 2 S -2.7006673 0.0000000 -0.0046911 0.0000000 -2.1484826 0.0000000 0.0501302 0.0000000 -2.3432003 3 S -2.7006673 0.0000000 0.0046911 0.0000000 -2.1484826 0.0000000 -0.0501302 0.0000000 -2.3432003 4 S -2.7006673 0.0000000 -0.0046911 0.0000000 -2.1484826 0.0000000 0.0501302 0.0000000 -2.3432003 5 S -1.9643534 0.0000000 -0.0716469 0.0000000 -3.2423303 0.0000000 -0.0026017 0.0000000 -2.1431116 6 S -1.9643534 0.0000000 -0.0716469 0.0000000 -3.2423303 0.0000000 -0.0026017 0.0000000 -2.1431116 7 S -1.9643534 0.0000000 0.0716469 0.0000000 -3.2423303 0.0000000 0.0026017 0.0000000 -2.1431116 8 S -1.9643534 0.0000000 0.0716469 0.0000000 -3.2423303 0.0000000 0.0026017 0.0000000 -2.1431116 9 S -2.5054915 0.0000000 -0.1302843 0.0000000 -2.0883903 0.0000000 -0.1117581 0.0000000 -2.4905543 10 S -2.5054915 0.0000000 -0.1302843 0.0000000 -2.0883903 0.0000000 -0.1117581 0.0000000 -2.4905543 11 S -2.5054915 0.0000000 0.1302843 0.0000000 -2.0883903 0.0000000 0.1117581 0.0000000 -2.4905543 12 S -2.5054915 0.0000000 0.1302843 0.0000000 -2.0883903 0.0000000 0.1117581 0.0000000 -2.4905543 13 Zn 1.7618614 0.0000000 0.0183562 0.0000000 2.3712056 0.0000000 -0.0390825 0.0000000 1.3840187 14 Zn 1.7618614 0.0000000 -0.0183562 0.0000000 2.3712056 0.0000000 0.0390825 0.0000000 1.3840187 15 Zn 1.7618614 0.0000000 0.0183562 0.0000000 2.3712056 0.0000000 -0.0390825 0.0000000 1.3840187 16 Zn 1.7618614 0.0000000 -0.0183562 0.0000000 2.3712056 0.0000000 0.0390825 0.0000000 1.3840187 17 Ba 2.9699928 0.0000000 -0.3659042 0.0000000 2.2590815 0.0000000 -0.2526057 0.0000000 2.6273593 18 Ba 2.9699928 0.0000000 -0.3659042 0.0000000 2.2590815 0.0000000 -0.2526057 0.0000000 2.6273593 19 Ba 2.9699928 0.0000000 0.3659042 0.0000000 2.2590815 0.0000000 0.2526057 0.0000000 2.6273593 20 Ba 2.9699928 0.0000000 0.3659042 0.0000000 2.2590815 0.0000000 0.2526057 0.0000000 2.6273593 21 Ba 2.4386580 0.0000000 -0.2023117 0.0000000 2.8489160 0.0000000 -0.1725198 0.0000000 2.9654882 22 Ba 2.4386580 0.0000000 -0.2023117 0.0000000 2.8489160 0.0000000 -0.1725198 0.0000000 2.9654882 23 Ba 2.4386580 0.0000000 0.2023117 0.0000000 2.8489160 0.0000000 0.1725198 0.0000000 2.9654882 24 Ba 2.4386580 0.0000000 0.2023117 0.0000000 2.8489160 0.0000000 0.1725198 0.0000000 2.9654882 ---------------------------------------------------------------------------- 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: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 400 - Time: 0.781 Solver_block: 200 / 400 - Time: 0.732 Solver_block: 300 / 400 - Time: 0.736 Solver_block: 400 / 400 - Time: 0.742 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.066 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xz) 0.00000000 (xz) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xz) -0.00000000 (xz) 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 20:56:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:56:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.960921239999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.175686329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.524713690000000 Atomic positions (fractional): 1 S 0.94075378074087 0.75000000000000 0.64012296077066 32.065 2 S 0.44075378074087 0.75000000000000 0.85987703922934 32.065 3 S 0.05924621925913 0.25000000000000 0.35987703922934 32.065 4 S 0.55924621925913 0.25000000000000 0.14012296077066 32.065 5 S 0.22428503477404 0.25000000000000 0.70824960110561 32.065 6 S 0.77571496522596 0.75000000000000 0.29175039889439 32.065 7 S 0.72428503477404 0.25000000000000 0.79175039889439 32.065 8 S 0.27571496522596 0.75000000000000 0.20824960110561 32.065 9 S 0.63558476759582 0.75000000000000 0.55251784383166 32.065 10 S 0.36441523240418 0.25000000000000 0.44748215616834 32.065 11 S 0.13558476759582 0.75000000000000 0.94748215616834 32.065 12 S 0.86441523240418 0.25000000000000 0.05251784383166 32.065 13 Zn 0.74467863862980 0.25000000000000 0.19691463481139 65.380 14 Zn 0.24467863862980 0.25000000000000 0.30308536518861 65.380 15 Zn 0.25532136137020 0.75000000000000 0.80308536518861 65.380 16 Zn 0.75532136137020 0.75000000000000 0.69691463481139 65.380 17 Ba 0.48902558367950 0.25000000000000 0.67420881833737 137.327 18 Ba 0.51097441632050 0.75000000000000 0.32579118166263 137.327 19 Ba 0.98902558367950 0.25000000000000 0.82579118166263 137.327 20 Ba 0.01097441632050 0.75000000000000 0.17420881833737 137.327 21 Ba 0.82654528653555 0.25000000000000 0.48251692328373 137.327 22 Ba 0.17345471346445 0.75000000000000 0.51748307671627 137.327 23 Ba 0.32654528653555 0.25000000000000 0.01748307671627 137.327 24 Ba 0.67345471346445 0.75000000000000 0.98251692328373 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 23.921842479999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.527058989999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.524713690000000 Atomic positions (fractional): 1 S 0.47037689037044 0.25000000000000 0.64012296077066 32.065 > 1 2 S 0.97037689037044 0.25000000000000 0.64012296077066 32.065 > 1 3 S 0.47037689037044 0.58333333333333 0.64012296077066 32.065 > 1 4 S 0.97037689037044 0.58333333333333 0.64012296077066 32.065 > 1 5 S 0.47037689037044 0.91666666666667 0.64012296077066 32.065 > 1 6 S 0.97037689037044 0.91666666666667 0.64012296077066 32.065 > 1 7 S 0.22037689037044 0.25000000000000 0.85987703922934 32.065 > 7 8 S 0.72037689037044 0.25000000000000 0.85987703922934 32.065 > 7 9 S 0.22037689037044 0.58333333333333 0.85987703922934 32.065 > 7 10 S 0.72037689037044 0.58333333333333 0.85987703922934 32.065 > 7 11 S 0.22037689037044 0.91666666666667 0.85987703922934 32.065 > 7 12 S 0.72037689037044 0.91666666666667 0.85987703922934 32.065 > 7 13 S 0.02962310962956 0.08333333333333 0.35987703922934 32.065 > 13 14 S 0.52962310962957 0.08333333333333 0.35987703922934 32.065 > 13 15 S 0.02962310962956 0.41666666666667 0.35987703922934 32.065 > 13 16 S 0.52962310962957 0.41666666666667 0.35987703922934 32.065 > 13 17 S 0.02962310962956 0.75000000000000 0.35987703922934 32.065 > 13 18 S 0.52962310962957 0.75000000000000 0.35987703922934 32.065 > 13 19 S 0.27962310962956 0.08333333333333 0.14012296077066 32.065 > 19 20 S 0.77962310962956 0.08333333333333 0.14012296077066 32.065 > 19 21 S 0.27962310962956 0.41666666666667 0.14012296077066 32.065 > 19 22 S 0.77962310962956 0.41666666666667 0.14012296077066 32.065 > 19 23 S 0.27962310962956 0.75000000000000 0.14012296077066 32.065 > 19 24 S 0.77962310962956 0.75000000000000 0.14012296077066 32.065 > 19 25 S 0.11214251738702 0.08333333333333 0.70824960110561 32.065 > 25 26 S 0.61214251738702 0.08333333333333 0.70824960110561 32.065 > 25 27 S 0.11214251738702 0.41666666666667 0.70824960110561 32.065 > 25 28 S 0.61214251738702 0.41666666666667 0.70824960110561 32.065 > 25 29 S 0.11214251738702 0.75000000000000 0.70824960110561 32.065 > 25 30 S 0.61214251738702 0.75000000000000 0.70824960110561 32.065 > 25 31 S 0.38785748261298 0.25000000000000 0.29175039889439 32.065 > 31 32 S 0.88785748261298 0.25000000000000 0.29175039889439 32.065 > 31 33 S 0.38785748261298 0.58333333333333 0.29175039889439 32.065 > 31 34 S 0.88785748261298 0.58333333333333 0.29175039889439 32.065 > 31 35 S 0.38785748261298 0.91666666666667 0.29175039889439 32.065 > 31 36 S 0.88785748261298 0.91666666666667 0.29175039889439 32.065 > 31 37 S 0.36214251738702 0.08333333333333 0.79175039889439 32.065 > 37 38 S 0.86214251738702 0.08333333333333 0.79175039889439 32.065 > 37 39 S 0.36214251738702 0.41666666666667 0.79175039889439 32.065 > 37 40 S 0.86214251738702 0.41666666666667 0.79175039889439 32.065 > 37 41 S 0.36214251738702 0.75000000000000 0.79175039889439 32.065 > 37 42 S 0.86214251738702 0.75000000000000 0.79175039889439 32.065 > 37 43 S 0.13785748261298 0.25000000000000 0.20824960110561 32.065 > 43 44 S 0.63785748261298 0.25000000000000 0.20824960110561 32.065 > 43 45 S 0.13785748261298 0.58333333333333 0.20824960110561 32.065 > 43 46 S 0.63785748261298 0.58333333333333 0.20824960110561 32.065 > 43 47 S 0.13785748261298 0.91666666666667 0.20824960110561 32.065 > 43 48 S 0.63785748261298 0.91666666666667 0.20824960110561 32.065 > 43 49 S 0.31779238379791 0.25000000000000 0.55251784383166 32.065 > 49 50 S 0.81779238379791 0.25000000000000 0.55251784383166 32.065 > 49 51 S 0.31779238379791 0.58333333333333 0.55251784383166 32.065 > 49 52 S 0.81779238379791 0.58333333333333 0.55251784383166 32.065 > 49 53 S 0.31779238379791 0.91666666666667 0.55251784383166 32.065 > 49 54 S 0.81779238379791 0.91666666666667 0.55251784383166 32.065 > 49 55 S 0.18220761620209 0.08333333333333 0.44748215616834 32.065 > 55 56 S 0.68220761620209 0.08333333333333 0.44748215616834 32.065 > 55 57 S 0.18220761620209 0.41666666666667 0.44748215616834 32.065 > 55 58 S 0.68220761620209 0.41666666666667 0.44748215616834 32.065 > 55 59 S 0.18220761620209 0.75000000000000 0.44748215616834 32.065 > 55 60 S 0.68220761620209 0.75000000000000 0.44748215616834 32.065 > 55 61 S 0.06779238379791 0.25000000000000 0.94748215616834 32.065 > 61 62 S 0.56779238379791 0.25000000000000 0.94748215616834 32.065 > 61 63 S 0.06779238379791 0.58333333333333 0.94748215616834 32.065 > 61 64 S 0.56779238379791 0.58333333333333 0.94748215616834 32.065 > 61 65 S 0.06779238379791 0.91666666666667 0.94748215616834 32.065 > 61 66 S 0.56779238379791 0.91666666666667 0.94748215616834 32.065 > 61 67 S 0.43220761620209 0.08333333333333 0.05251784383166 32.065 > 67 68 S 0.93220761620209 0.08333333333333 0.05251784383166 32.065 > 67 69 S 0.43220761620209 0.41666666666667 0.05251784383166 32.065 > 67 70 S 0.93220761620209 0.41666666666667 0.05251784383166 32.065 > 67 71 S 0.43220761620209 0.75000000000000 0.05251784383166 32.065 > 67 72 S 0.93220761620209 0.75000000000000 0.05251784383166 32.065 > 67 73 Zn 0.37233931931490 0.08333333333333 0.19691463481139 65.380 > 73 74 Zn 0.87233931931490 0.08333333333333 0.19691463481139 65.380 > 73 75 Zn 0.37233931931490 0.41666666666667 0.19691463481139 65.380 > 73 76 Zn 0.87233931931490 0.41666666666667 0.19691463481139 65.380 > 73 77 Zn 0.37233931931490 0.75000000000000 0.19691463481139 65.380 > 73 78 Zn 0.87233931931490 0.75000000000000 0.19691463481139 65.380 > 73 79 Zn 0.12233931931490 0.08333333333333 0.30308536518861 65.380 > 79 80 Zn 0.62233931931490 0.08333333333333 0.30308536518861 65.380 > 79 81 Zn 0.12233931931490 0.41666666666667 0.30308536518861 65.380 > 79 82 Zn 0.62233931931490 0.41666666666667 0.30308536518861 65.380 > 79 83 Zn 0.12233931931490 0.75000000000000 0.30308536518861 65.380 > 79 84 Zn 0.62233931931490 0.75000000000000 0.30308536518861 65.380 > 79 85 Zn 0.12766068068510 0.25000000000000 0.80308536518861 65.380 > 85 86 Zn 0.62766068068510 0.25000000000000 0.80308536518861 65.380 > 85 87 Zn 0.12766068068510 0.58333333333333 0.80308536518861 65.380 > 85 88 Zn 0.62766068068510 0.58333333333333 0.80308536518861 65.380 > 85 89 Zn 0.12766068068510 0.91666666666667 0.80308536518861 65.380 > 85 90 Zn 0.62766068068510 0.91666666666667 0.80308536518861 65.380 > 85 91 Zn 0.37766068068510 0.25000000000000 0.69691463481139 65.380 > 91 92 Zn 0.87766068068510 0.25000000000000 0.69691463481139 65.380 > 91 93 Zn 0.37766068068510 0.58333333333333 0.69691463481139 65.380 > 91 94 Zn 0.87766068068510 0.58333333333333 0.69691463481139 65.380 > 91 95 Zn 0.37766068068510 0.91666666666667 0.69691463481139 65.380 > 91 96 Zn 0.87766068068510 0.91666666666667 0.69691463481139 65.380 > 91 97 Ba 0.24451279183975 0.08333333333333 0.67420881833737 137.327 > 97 98 Ba 0.74451279183975 0.08333333333333 0.67420881833737 137.327 > 97 99 Ba 0.24451279183975 0.41666666666667 0.67420881833737 137.327 > 97 100 Ba 0.74451279183975 0.41666666666667 0.67420881833737 137.327 > 97 101 Ba 0.24451279183975 0.75000000000000 0.67420881833737 137.327 > 97 102 Ba 0.74451279183975 0.75000000000000 0.67420881833737 137.327 > 97 103 Ba 0.25548720816025 0.25000000000000 0.32579118166263 137.327 > 103 104 Ba 0.75548720816025 0.25000000000000 0.32579118166263 137.327 > 103 105 Ba 0.25548720816025 0.58333333333333 0.32579118166263 137.327 > 103 106 Ba 0.75548720816025 0.58333333333333 0.32579118166263 137.327 > 103 107 Ba 0.25548720816025 0.91666666666667 0.32579118166263 137.327 > 103 108 Ba 0.75548720816025 0.91666666666667 0.32579118166263 137.327 > 103 109 Ba 0.49451279183975 0.08333333333333 0.82579118166263 137.327 > 109 110 Ba 0.99451279183975 0.08333333333333 0.82579118166263 137.327 > 109 111 Ba 0.49451279183975 0.41666666666667 0.82579118166263 137.327 > 109 112 Ba 0.99451279183975 0.41666666666667 0.82579118166263 137.327 > 109 113 Ba 0.49451279183975 0.75000000000000 0.82579118166263 137.327 > 109 114 Ba 0.99451279183975 0.75000000000000 0.82579118166263 137.327 > 109 115 Ba 0.00548720816025 0.25000000000000 0.17420881833737 137.327 > 115 116 Ba 0.50548720816025 0.25000000000000 0.17420881833737 137.327 > 115 117 Ba 0.00548720816025 0.58333333333333 0.17420881833737 137.327 > 115 118 Ba 0.50548720816025 0.58333333333333 0.17420881833737 137.327 > 115 119 Ba 0.00548720816025 0.91666666666667 0.17420881833737 137.327 > 115 120 Ba 0.50548720816025 0.91666666666667 0.17420881833737 137.327 > 115 121 Ba 0.41327264326777 0.08333333333333 0.48251692328373 137.327 > 121 122 Ba 0.91327264326777 0.08333333333333 0.48251692328373 137.327 > 121 123 Ba 0.41327264326777 0.41666666666667 0.48251692328373 137.327 > 121 124 Ba 0.91327264326777 0.41666666666667 0.48251692328373 137.327 > 121 125 Ba 0.41327264326777 0.75000000000000 0.48251692328373 137.327 > 121 126 Ba 0.91327264326777 0.75000000000000 0.48251692328373 137.327 > 121 127 Ba 0.08672735673223 0.25000000000000 0.51748307671627 137.327 > 127 128 Ba 0.58672735673223 0.25000000000000 0.51748307671627 137.327 > 127 129 Ba 0.08672735673223 0.58333333333333 0.51748307671627 137.327 > 127 130 Ba 0.58672735673223 0.58333333333333 0.51748307671627 137.327 > 127 131 Ba 0.08672735673223 0.91666666666667 0.51748307671627 137.327 > 127 132 Ba 0.58672735673223 0.91666666666667 0.51748307671627 137.327 > 127 133 Ba 0.16327264326777 0.08333333333333 0.01748307671627 137.327 > 133 134 Ba 0.66327264326777 0.08333333333333 0.01748307671627 137.327 > 133 135 Ba 0.16327264326777 0.41666666666667 0.01748307671627 137.327 > 133 136 Ba 0.66327264326777 0.41666666666667 0.01748307671627 137.327 > 133 137 Ba 0.16327264326777 0.75000000000000 0.01748307671627 137.327 > 133 138 Ba 0.66327264326777 0.75000000000000 0.01748307671627 137.327 > 133 139 Ba 0.33672735673223 0.25000000000000 0.98251692328373 137.327 > 139 140 Ba 0.83672735673223 0.25000000000000 0.98251692328373 137.327 > 139 141 Ba 0.33672735673223 0.58333333333333 0.98251692328373 137.327 > 139 142 Ba 0.83672735673223 0.58333333333333 0.98251692328373 137.327 > 139 143 Ba 0.33672735673223 0.91666666666667 0.98251692328373 137.327 > 139 144 Ba 0.83672735673223 0.91666666666667 0.98251692328373 137.327 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6373555 0.0000000 0.0000000 0.0000000 6.0080982 0.0000000 0.0000000 0.0000000 5.6570154 -------------------------- Born effective charges -------------------------- 1 S -2.7006673 0.0000000 0.0046911 0.0000000 -2.1484826 0.0000000 -0.0501302 0.0000000 -2.3432003 2 S -2.7006673 0.0000000 -0.0046911 0.0000000 -2.1484826 0.0000000 0.0501302 0.0000000 -2.3432003 3 S -2.7006673 0.0000000 0.0046911 0.0000000 -2.1484826 0.0000000 -0.0501302 0.0000000 -2.3432003 4 S -2.7006673 0.0000000 -0.0046911 0.0000000 -2.1484826 0.0000000 0.0501302 0.0000000 -2.3432003 5 S -1.9643534 0.0000000 -0.0716469 0.0000000 -3.2423303 0.0000000 -0.0026017 0.0000000 -2.1431116 6 S -1.9643534 0.0000000 -0.0716469 0.0000000 -3.2423303 0.0000000 -0.0026017 0.0000000 -2.1431116 7 S -1.9643534 0.0000000 0.0716469 0.0000000 -3.2423303 0.0000000 0.0026017 0.0000000 -2.1431116 8 S -1.9643534 0.0000000 0.0716469 0.0000000 -3.2423303 0.0000000 0.0026017 0.0000000 -2.1431116 9 S -2.5054915 0.0000000 -0.1302843 0.0000000 -2.0883903 0.0000000 -0.1117581 0.0000000 -2.4905543 10 S -2.5054915 0.0000000 -0.1302843 0.0000000 -2.0883903 0.0000000 -0.1117581 0.0000000 -2.4905543 11 S -2.5054915 0.0000000 0.1302843 0.0000000 -2.0883903 0.0000000 0.1117581 0.0000000 -2.4905543 12 S -2.5054915 0.0000000 0.1302843 0.0000000 -2.0883903 0.0000000 0.1117581 0.0000000 -2.4905543 13 Zn 1.7618614 0.0000000 0.0183562 0.0000000 2.3712056 0.0000000 -0.0390825 0.0000000 1.3840187 14 Zn 1.7618614 0.0000000 -0.0183562 0.0000000 2.3712056 0.0000000 0.0390825 0.0000000 1.3840187 15 Zn 1.7618614 0.0000000 0.0183562 0.0000000 2.3712056 0.0000000 -0.0390825 0.0000000 1.3840187 16 Zn 1.7618614 0.0000000 -0.0183562 0.0000000 2.3712056 0.0000000 0.0390825 0.0000000 1.3840187 17 Ba 2.9699928 0.0000000 -0.3659042 0.0000000 2.2590815 0.0000000 -0.2526057 0.0000000 2.6273593 18 Ba 2.9699928 0.0000000 -0.3659042 0.0000000 2.2590815 0.0000000 -0.2526057 0.0000000 2.6273593 19 Ba 2.9699928 0.0000000 0.3659042 0.0000000 2.2590815 0.0000000 0.2526057 0.0000000 2.6273593 20 Ba 2.9699928 0.0000000 0.3659042 0.0000000 2.2590815 0.0000000 0.2526057 0.0000000 2.6273593 21 Ba 2.4386580 0.0000000 -0.2023117 0.0000000 2.8489160 0.0000000 -0.1725198 0.0000000 2.9654882 22 Ba 2.4386580 0.0000000 -0.2023117 0.0000000 2.8489160 0.0000000 -0.1725198 0.0000000 2.9654882 23 Ba 2.4386580 0.0000000 0.2023117 0.0000000 2.8489160 0.0000000 0.1725198 0.0000000 2.9654882 24 Ba 2.4386580 0.0000000 0.2023117 0.0000000 2.8489160 0.0000000 0.1725198 0.0000000 2.9654882 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 20:56:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:56:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.960921239999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.175686329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.524713690000000 Atomic positions (fractional): 1 S 0.94075378074087 0.75000000000000 0.64012296077066 32.065 2 S 0.44075378074087 0.75000000000000 0.85987703922934 32.065 3 S 0.05924621925913 0.25000000000000 0.35987703922934 32.065 4 S 0.55924621925913 0.25000000000000 0.14012296077066 32.065 5 S 0.22428503477404 0.25000000000000 0.70824960110561 32.065 6 S 0.77571496522596 0.75000000000000 0.29175039889439 32.065 7 S 0.72428503477404 0.25000000000000 0.79175039889439 32.065 8 S 0.27571496522596 0.75000000000000 0.20824960110561 32.065 9 S 0.63558476759582 0.75000000000000 0.55251784383166 32.065 10 S 0.36441523240418 0.25000000000000 0.44748215616834 32.065 11 S 0.13558476759582 0.75000000000000 0.94748215616834 32.065 12 S 0.86441523240418 0.25000000000000 0.05251784383166 32.065 13 Zn 0.74467863862980 0.25000000000000 0.19691463481139 65.380 14 Zn 0.24467863862980 0.25000000000000 0.30308536518861 65.380 15 Zn 0.25532136137020 0.75000000000000 0.80308536518861 65.380 16 Zn 0.75532136137020 0.75000000000000 0.69691463481139 65.380 17 Ba 0.48902558367950 0.25000000000000 0.67420881833737 137.327 18 Ba 0.51097441632050 0.75000000000000 0.32579118166263 137.327 19 Ba 0.98902558367950 0.25000000000000 0.82579118166263 137.327 20 Ba 0.01097441632050 0.75000000000000 0.17420881833737 137.327 21 Ba 0.82654528653555 0.25000000000000 0.48251692328373 137.327 22 Ba 0.17345471346445 0.75000000000000 0.51748307671627 137.327 23 Ba 0.32654528653555 0.25000000000000 0.01748307671627 137.327 24 Ba 0.67345471346445 0.75000000000000 0.98251692328373 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 23.921842479999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.527058989999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.524713690000000 Atomic positions (fractional): 1 S 0.47037689037044 0.25000000000000 0.64012296077066 32.065 > 1 2 S 0.97037689037044 0.25000000000000 0.64012296077066 32.065 > 1 3 S 0.47037689037044 0.58333333333333 0.64012296077066 32.065 > 1 4 S 0.97037689037044 0.58333333333333 0.64012296077066 32.065 > 1 5 S 0.47037689037044 0.91666666666667 0.64012296077066 32.065 > 1 6 S 0.97037689037044 0.91666666666667 0.64012296077066 32.065 > 1 7 S 0.22037689037044 0.25000000000000 0.85987703922934 32.065 > 7 8 S 0.72037689037044 0.25000000000000 0.85987703922934 32.065 > 7 9 S 0.22037689037044 0.58333333333333 0.85987703922934 32.065 > 7 10 S 0.72037689037044 0.58333333333333 0.85987703922934 32.065 > 7 11 S 0.22037689037044 0.91666666666667 0.85987703922934 32.065 > 7 12 S 0.72037689037044 0.91666666666667 0.85987703922934 32.065 > 7 13 S 0.02962310962956 0.08333333333333 0.35987703922934 32.065 > 13 14 S 0.52962310962957 0.08333333333333 0.35987703922934 32.065 > 13 15 S 0.02962310962956 0.41666666666667 0.35987703922934 32.065 > 13 16 S 0.52962310962957 0.41666666666667 0.35987703922934 32.065 > 13 17 S 0.02962310962956 0.75000000000000 0.35987703922934 32.065 > 13 18 S 0.52962310962957 0.75000000000000 0.35987703922934 32.065 > 13 19 S 0.27962310962956 0.08333333333333 0.14012296077066 32.065 > 19 20 S 0.77962310962956 0.08333333333333 0.14012296077066 32.065 > 19 21 S 0.27962310962956 0.41666666666667 0.14012296077066 32.065 > 19 22 S 0.77962310962956 0.41666666666667 0.14012296077066 32.065 > 19 23 S 0.27962310962956 0.75000000000000 0.14012296077066 32.065 > 19 24 S 0.77962310962956 0.75000000000000 0.14012296077066 32.065 > 19 25 S 0.11214251738702 0.08333333333333 0.70824960110561 32.065 > 25 26 S 0.61214251738702 0.08333333333333 0.70824960110561 32.065 > 25 27 S 0.11214251738702 0.41666666666667 0.70824960110561 32.065 > 25 28 S 0.61214251738702 0.41666666666667 0.70824960110561 32.065 > 25 29 S 0.11214251738702 0.75000000000000 0.70824960110561 32.065 > 25 30 S 0.61214251738702 0.75000000000000 0.70824960110561 32.065 > 25 31 S 0.38785748261298 0.25000000000000 0.29175039889439 32.065 > 31 32 S 0.88785748261298 0.25000000000000 0.29175039889439 32.065 > 31 33 S 0.38785748261298 0.58333333333333 0.29175039889439 32.065 > 31 34 S 0.88785748261298 0.58333333333333 0.29175039889439 32.065 > 31 35 S 0.38785748261298 0.91666666666667 0.29175039889439 32.065 > 31 36 S 0.88785748261298 0.91666666666667 0.29175039889439 32.065 > 31 37 S 0.36214251738702 0.08333333333333 0.79175039889439 32.065 > 37 38 S 0.86214251738702 0.08333333333333 0.79175039889439 32.065 > 37 39 S 0.36214251738702 0.41666666666667 0.79175039889439 32.065 > 37 40 S 0.86214251738702 0.41666666666667 0.79175039889439 32.065 > 37 41 S 0.36214251738702 0.75000000000000 0.79175039889439 32.065 > 37 42 S 0.86214251738702 0.75000000000000 0.79175039889439 32.065 > 37 43 S 0.13785748261298 0.25000000000000 0.20824960110561 32.065 > 43 44 S 0.63785748261298 0.25000000000000 0.20824960110561 32.065 > 43 45 S 0.13785748261298 0.58333333333333 0.20824960110561 32.065 > 43 46 S 0.63785748261298 0.58333333333333 0.20824960110561 32.065 > 43 47 S 0.13785748261298 0.91666666666667 0.20824960110561 32.065 > 43 48 S 0.63785748261298 0.91666666666667 0.20824960110561 32.065 > 43 49 S 0.31779238379791 0.25000000000000 0.55251784383166 32.065 > 49 50 S 0.81779238379791 0.25000000000000 0.55251784383166 32.065 > 49 51 S 0.31779238379791 0.58333333333333 0.55251784383166 32.065 > 49 52 S 0.81779238379791 0.58333333333333 0.55251784383166 32.065 > 49 53 S 0.31779238379791 0.91666666666667 0.55251784383166 32.065 > 49 54 S 0.81779238379791 0.91666666666667 0.55251784383166 32.065 > 49 55 S 0.18220761620209 0.08333333333333 0.44748215616834 32.065 > 55 56 S 0.68220761620209 0.08333333333333 0.44748215616834 32.065 > 55 57 S 0.18220761620209 0.41666666666667 0.44748215616834 32.065 > 55 58 S 0.68220761620209 0.41666666666667 0.44748215616834 32.065 > 55 59 S 0.18220761620209 0.75000000000000 0.44748215616834 32.065 > 55 60 S 0.68220761620209 0.75000000000000 0.44748215616834 32.065 > 55 61 S 0.06779238379791 0.25000000000000 0.94748215616834 32.065 > 61 62 S 0.56779238379791 0.25000000000000 0.94748215616834 32.065 > 61 63 S 0.06779238379791 0.58333333333333 0.94748215616834 32.065 > 61 64 S 0.56779238379791 0.58333333333333 0.94748215616834 32.065 > 61 65 S 0.06779238379791 0.91666666666667 0.94748215616834 32.065 > 61 66 S 0.56779238379791 0.91666666666667 0.94748215616834 32.065 > 61 67 S 0.43220761620209 0.08333333333333 0.05251784383166 32.065 > 67 68 S 0.93220761620209 0.08333333333333 0.05251784383166 32.065 > 67 69 S 0.43220761620209 0.41666666666667 0.05251784383166 32.065 > 67 70 S 0.93220761620209 0.41666666666667 0.05251784383166 32.065 > 67 71 S 0.43220761620209 0.75000000000000 0.05251784383166 32.065 > 67 72 S 0.93220761620209 0.75000000000000 0.05251784383166 32.065 > 67 73 Zn 0.37233931931490 0.08333333333333 0.19691463481139 65.380 > 73 74 Zn 0.87233931931490 0.08333333333333 0.19691463481139 65.380 > 73 75 Zn 0.37233931931490 0.41666666666667 0.19691463481139 65.380 > 73 76 Zn 0.87233931931490 0.41666666666667 0.19691463481139 65.380 > 73 77 Zn 0.37233931931490 0.75000000000000 0.19691463481139 65.380 > 73 78 Zn 0.87233931931490 0.75000000000000 0.19691463481139 65.380 > 73 79 Zn 0.12233931931490 0.08333333333333 0.30308536518861 65.380 > 79 80 Zn 0.62233931931490 0.08333333333333 0.30308536518861 65.380 > 79 81 Zn 0.12233931931490 0.41666666666667 0.30308536518861 65.380 > 79 82 Zn 0.62233931931490 0.41666666666667 0.30308536518861 65.380 > 79 83 Zn 0.12233931931490 0.75000000000000 0.30308536518861 65.380 > 79 84 Zn 0.62233931931490 0.75000000000000 0.30308536518861 65.380 > 79 85 Zn 0.12766068068510 0.25000000000000 0.80308536518861 65.380 > 85 86 Zn 0.62766068068510 0.25000000000000 0.80308536518861 65.380 > 85 87 Zn 0.12766068068510 0.58333333333333 0.80308536518861 65.380 > 85 88 Zn 0.62766068068510 0.58333333333333 0.80308536518861 65.380 > 85 89 Zn 0.12766068068510 0.91666666666667 0.80308536518861 65.380 > 85 90 Zn 0.62766068068510 0.91666666666667 0.80308536518861 65.380 > 85 91 Zn 0.37766068068510 0.25000000000000 0.69691463481139 65.380 > 91 92 Zn 0.87766068068510 0.25000000000000 0.69691463481139 65.380 > 91 93 Zn 0.37766068068510 0.58333333333333 0.69691463481139 65.380 > 91 94 Zn 0.87766068068510 0.58333333333333 0.69691463481139 65.380 > 91 95 Zn 0.37766068068510 0.91666666666667 0.69691463481139 65.380 > 91 96 Zn 0.87766068068510 0.91666666666667 0.69691463481139 65.380 > 91 97 Ba 0.24451279183975 0.08333333333333 0.67420881833737 137.327 > 97 98 Ba 0.74451279183975 0.08333333333333 0.67420881833737 137.327 > 97 99 Ba 0.24451279183975 0.41666666666667 0.67420881833737 137.327 > 97 100 Ba 0.74451279183975 0.41666666666667 0.67420881833737 137.327 > 97 101 Ba 0.24451279183975 0.75000000000000 0.67420881833737 137.327 > 97 102 Ba 0.74451279183975 0.75000000000000 0.67420881833737 137.327 > 97 103 Ba 0.25548720816025 0.25000000000000 0.32579118166263 137.327 > 103 104 Ba 0.75548720816025 0.25000000000000 0.32579118166263 137.327 > 103 105 Ba 0.25548720816025 0.58333333333333 0.32579118166263 137.327 > 103 106 Ba 0.75548720816025 0.58333333333333 0.32579118166263 137.327 > 103 107 Ba 0.25548720816025 0.91666666666667 0.32579118166263 137.327 > 103 108 Ba 0.75548720816025 0.91666666666667 0.32579118166263 137.327 > 103 109 Ba 0.49451279183975 0.08333333333333 0.82579118166263 137.327 > 109 110 Ba 0.99451279183975 0.08333333333333 0.82579118166263 137.327 > 109 111 Ba 0.49451279183975 0.41666666666667 0.82579118166263 137.327 > 109 112 Ba 0.99451279183975 0.41666666666667 0.82579118166263 137.327 > 109 113 Ba 0.49451279183975 0.75000000000000 0.82579118166263 137.327 > 109 114 Ba 0.99451279183975 0.75000000000000 0.82579118166263 137.327 > 109 115 Ba 0.00548720816025 0.25000000000000 0.17420881833737 137.327 > 115 116 Ba 0.50548720816025 0.25000000000000 0.17420881833737 137.327 > 115 117 Ba 0.00548720816025 0.58333333333333 0.17420881833737 137.327 > 115 118 Ba 0.50548720816025 0.58333333333333 0.17420881833737 137.327 > 115 119 Ba 0.00548720816025 0.91666666666667 0.17420881833737 137.327 > 115 120 Ba 0.50548720816025 0.91666666666667 0.17420881833737 137.327 > 115 121 Ba 0.41327264326777 0.08333333333333 0.48251692328373 137.327 > 121 122 Ba 0.91327264326777 0.08333333333333 0.48251692328373 137.327 > 121 123 Ba 0.41327264326777 0.41666666666667 0.48251692328373 137.327 > 121 124 Ba 0.91327264326777 0.41666666666667 0.48251692328373 137.327 > 121 125 Ba 0.41327264326777 0.75000000000000 0.48251692328373 137.327 > 121 126 Ba 0.91327264326777 0.75000000000000 0.48251692328373 137.327 > 121 127 Ba 0.08672735673223 0.25000000000000 0.51748307671627 137.327 > 127 128 Ba 0.58672735673223 0.25000000000000 0.51748307671627 137.327 > 127 129 Ba 0.08672735673223 0.58333333333333 0.51748307671627 137.327 > 127 130 Ba 0.58672735673223 0.58333333333333 0.51748307671627 137.327 > 127 131 Ba 0.08672735673223 0.91666666666667 0.51748307671627 137.327 > 127 132 Ba 0.58672735673223 0.91666666666667 0.51748307671627 137.327 > 127 133 Ba 0.16327264326777 0.08333333333333 0.01748307671627 137.327 > 133 134 Ba 0.66327264326777 0.08333333333333 0.01748307671627 137.327 > 133 135 Ba 0.16327264326777 0.41666666666667 0.01748307671627 137.327 > 133 136 Ba 0.66327264326777 0.41666666666667 0.01748307671627 137.327 > 133 137 Ba 0.16327264326777 0.75000000000000 0.01748307671627 137.327 > 133 138 Ba 0.66327264326777 0.75000000000000 0.01748307671627 137.327 > 133 139 Ba 0.33672735673223 0.25000000000000 0.98251692328373 137.327 > 139 140 Ba 0.83672735673223 0.25000000000000 0.98251692328373 137.327 > 139 141 Ba 0.33672735673223 0.58333333333333 0.98251692328373 137.327 > 139 142 Ba 0.83672735673223 0.58333333333333 0.98251692328373 137.327 > 139 143 Ba 0.33672735673223 0.91666666666667 0.98251692328373 137.327 > 139 144 Ba 0.83672735673223 0.91666666666667 0.98251692328373 137.327 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.6373555 0.0000000 0.0000000 0.0000000 6.0080982 0.0000000 0.0000000 0.0000000 5.6570154 -------------------------- Born effective charges -------------------------- 1 S -2.7006673 0.0000000 0.0046911 0.0000000 -2.1484826 0.0000000 -0.0501302 0.0000000 -2.3432003 2 S -2.7006673 0.0000000 -0.0046911 0.0000000 -2.1484826 0.0000000 0.0501302 0.0000000 -2.3432003 3 S -2.7006673 0.0000000 0.0046911 0.0000000 -2.1484826 0.0000000 -0.0501302 0.0000000 -2.3432003 4 S -2.7006673 0.0000000 -0.0046911 0.0000000 -2.1484826 0.0000000 0.0501302 0.0000000 -2.3432003 5 S -1.9643534 0.0000000 -0.0716469 0.0000000 -3.2423303 0.0000000 -0.0026017 0.0000000 -2.1431116 6 S -1.9643534 0.0000000 -0.0716469 0.0000000 -3.2423303 0.0000000 -0.0026017 0.0000000 -2.1431116 7 S -1.9643534 0.0000000 0.0716469 0.0000000 -3.2423303 0.0000000 0.0026017 0.0000000 -2.1431116 8 S -1.9643534 0.0000000 0.0716469 0.0000000 -3.2423303 0.0000000 0.0026017 0.0000000 -2.1431116 9 S -2.5054915 0.0000000 -0.1302843 0.0000000 -2.0883903 0.0000000 -0.1117581 0.0000000 -2.4905543 10 S -2.5054915 0.0000000 -0.1302843 0.0000000 -2.0883903 0.0000000 -0.1117581 0.0000000 -2.4905543 11 S -2.5054915 0.0000000 0.1302843 0.0000000 -2.0883903 0.0000000 0.1117581 0.0000000 -2.4905543 12 S -2.5054915 0.0000000 0.1302843 0.0000000 -2.0883903 0.0000000 0.1117581 0.0000000 -2.4905543 13 Zn 1.7618614 0.0000000 0.0183562 0.0000000 2.3712056 0.0000000 -0.0390825 0.0000000 1.3840187 14 Zn 1.7618614 0.0000000 -0.0183562 0.0000000 2.3712056 0.0000000 0.0390825 0.0000000 1.3840187 15 Zn 1.7618614 0.0000000 0.0183562 0.0000000 2.3712056 0.0000000 -0.0390825 0.0000000 1.3840187 16 Zn 1.7618614 0.0000000 -0.0183562 0.0000000 2.3712056 0.0000000 0.0390825 0.0000000 1.3840187 17 Ba 2.9699928 0.0000000 -0.3659042 0.0000000 2.2590815 0.0000000 -0.2526057 0.0000000 2.6273593 18 Ba 2.9699928 0.0000000 -0.3659042 0.0000000 2.2590815 0.0000000 -0.2526057 0.0000000 2.6273593 19 Ba 2.9699928 0.0000000 0.3659042 0.0000000 2.2590815 0.0000000 0.2526057 0.0000000 2.6273593 20 Ba 2.9699928 0.0000000 0.3659042 0.0000000 2.2590815 0.0000000 0.2526057 0.0000000 2.6273593 21 Ba 2.4386580 0.0000000 -0.2023117 0.0000000 2.8489160 0.0000000 -0.1725198 0.0000000 2.9654882 22 Ba 2.4386580 0.0000000 -0.2023117 0.0000000 2.8489160 0.0000000 -0.1725198 0.0000000 2.9654882 23 Ba 2.4386580 0.0000000 0.2023117 0.0000000 2.8489160 0.0000000 0.1725198 0.0000000 2.9654882 24 Ba 2.4386580 0.0000000 0.2023117 0.0000000 2.8489160 0.0000000 0.1725198 0.0000000 2.9654882 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) --------------------------- 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 ... [ 4 12 4 ] 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: 0.49, Number of G-points: 287, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 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 1.346 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.733 ( 0.000 0.000 0.000) 0.000 1.811 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.109 ( 0.000 0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.281 ( 0.000 0.000 0.000) 0.000 2.540 ( 0.000 0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.601 ( 0.000 0.000 0.000) 0.000 2.644 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.195 ( 0.000 0.000 0.000) 0.000 3.239 ( 0.000 0.000 0.000) 0.000 3.243 ( 0.000 0.000 0.000) 0.000 3.417 ( 0.000 0.000 0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.713 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.747 ( 0.000 0.000 0.000) 0.000 4.810 ( 0.000 0.000 0.000) 0.000 4.880 ( 0.000 0.000 0.000) 0.000 4.923 ( 0.000 0.000 0.000) 0.000 4.955 ( 0.000 0.000 0.000) 0.000 5.008 ( 0.000 0.000 0.000) 0.000 5.027 ( 0.000 0.000 0.000) 0.000 5.077 ( 0.000 0.000 0.000) 0.000 5.101 ( 0.000 0.000 0.000) 0.000 5.145 ( 0.000 0.000 0.000) 0.000 5.227 ( 0.000 0.000 0.000) 0.000 5.249 ( 0.000 0.000 0.000) 0.000 5.603 ( 0.000 0.000 0.000) 0.000 5.884 ( 0.000 0.000 0.000) 0.000 5.965 ( 0.000 0.000 0.000) 0.000 5.979 ( 0.000 0.000 0.000) 0.000 6.071 ( 0.000 0.000 0.000) 0.000 6.328 ( 0.000 0.000 0.000) 0.000 6.420 ( 0.000 0.000 0.000) 0.000 6.439 ( 0.000 0.000 0.000) 0.000 6.445 ( 0.000 0.000 0.000) 0.000 6.446 ( 0.000 0.000 0.000) 0.000 6.735 ( 0.000 0.000 0.000) 0.000 6.799 ( 0.000 0.000 0.000) 0.000 6.855 ( 0.000 0.000 0.000) 0.000 6.999 ( 0.000 0.000 0.000) 0.000 7.081 ( 0.000 0.000 0.000) 0.000 7.142 ( 0.000 0.000 0.000) 0.000 7.741 ( 0.000 0.000 0.000) 0.000 8.591 ( 0.000 0.000 0.000) 0.000 8.617 ( 0.000 0.000 0.000) 0.000 8.678 ( 0.000 0.000 0.000) 0.000 8.950 ( 0.000 0.000 0.000) 0.000 9.173 ( 0.000 0.000 0.000) 0.000 9.215 ( 0.000 0.000 0.000) 0.000 9.305 ( 0.000 0.000 0.000) 0.000 9.409 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.25 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 23.217 0.000 0.000) 23.217 0.522 ( 24.700 0.000 0.000) 24.700 0.910 ( 42.347 0.000 0.000) 42.347 1.362 ( -17.344 0.000 0.000) 17.344 1.397 ( 4.692 0.000 0.000) 4.692 1.460 ( -18.287 0.000 0.000) 18.287 1.689 ( -7.186 0.000 0.000) 7.186 1.752 ( -3.075 0.000 0.000) 3.075 1.862 ( 1.791 0.000 0.000) 1.791 1.966 ( 0.466 0.000 0.000) 0.466 1.989 ( 7.953 0.000 0.000) 7.953 2.086 ( 7.069 0.000 0.000) 7.069 2.130 ( 7.581 0.000 0.000) 7.581 2.151 ( 1.532 0.000 0.000) 1.532 2.229 ( -3.202 0.000 0.000) 3.202 2.271 ( -1.435 0.000 0.000) 1.435 2.355 ( -14.847 0.000 0.000) 14.847 2.552 ( -15.764 0.000 0.000) 15.764 2.601 ( 0.141 0.000 0.000) 0.141 2.632 ( -1.009 0.000 0.000) 1.009 2.725 ( 5.557 0.000 0.000) 5.557 2.736 ( 4.204 0.000 0.000) 4.204 2.855 ( 0.131 0.000 0.000) 0.131 2.858 ( 0.018 0.000 0.000) 0.018 2.953 ( -8.568 0.000 0.000) 8.568 2.980 ( -4.630 0.000 0.000) 4.630 3.168 ( 0.323 0.000 0.000) 0.323 3.175 ( -1.218 0.000 0.000) 1.218 3.249 ( 4.883 0.000 0.000) 4.883 3.299 ( 4.078 0.000 0.000) 4.078 3.570 ( 2.499 0.000 0.000) 2.499 3.601 ( 2.001 0.000 0.000) 2.001 3.661 ( -4.366 0.000 0.000) 4.366 3.685 ( -0.180 0.000 0.000) 0.180 3.752 ( 2.384 0.000 0.000) 2.384 3.866 ( 0.503 0.000 0.000) 0.503 4.824 ( 1.230 0.000 0.000) 1.230 4.874 ( -0.618 0.000 0.000) 0.618 4.928 ( 0.389 0.000 0.000) 0.389 4.950 ( -0.475 0.000 0.000) 0.475 5.018 ( 0.906 0.000 0.000) 0.906 5.063 ( -0.975 0.000 0.000) 0.975 5.064 ( 3.304 0.000 0.000) 3.304 5.114 ( 0.839 0.000 0.000) 0.839 5.141 ( -0.375 0.000 0.000) 0.375 5.222 ( -2.528 0.000 0.000) 2.528 5.364 ( 2.001 0.000 0.000) 2.001 5.539 ( -5.073 0.000 0.000) 5.073 5.988 ( 1.866 0.000 0.000) 1.866 6.037 ( 4.489 0.000 0.000) 4.489 6.059 ( -0.795 0.000 0.000) 0.795 6.269 ( -4.795 0.000 0.000) 4.795 6.422 ( 0.178 0.000 0.000) 0.178 6.435 ( -0.328 0.000 0.000) 0.328 6.446 ( 0.066 0.000 0.000) 0.066 6.447 ( 0.027 0.000 0.000) 0.027 6.611 ( 4.326 0.000 0.000) 4.326 6.761 ( -2.428 0.000 0.000) 2.428 6.786 ( 2.342 0.000 0.000) 2.342 6.891 ( 0.502 0.000 0.000) 0.502 7.010 ( 2.212 0.000 0.000) 2.212 7.134 ( -1.001 0.000 0.000) 1.001 7.555 ( -0.810 0.000 0.000) 0.810 7.669 ( -5.614 0.000 0.000) 5.614 8.656 ( 4.771 0.000 0.000) 4.771 8.693 ( 1.334 0.000 0.000) 1.334 8.935 ( -0.844 0.000 0.000) 0.844 9.043 ( -3.499 0.000 0.000) 3.499 9.222 ( 0.716 0.000 0.000) 0.716 9.277 ( -1.860 0.000 0.000) 1.860 9.454 ( 3.338 0.000 0.000) 3.338 9.580 ( -1.948 0.000 0.000) 1.948 ======================= Grid point 2 (3/63) ======================= 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -20.877 0.000 0.000) 20.877 0.960 ( 20.877 0.000 0.000) 20.877 1.022 ( -22.686 0.000 0.000) 22.686 1.022 ( 22.686 0.000 0.000) 22.686 1.528 ( -7.468 0.000 0.000) 7.468 1.528 ( 7.468 0.000 0.000) 7.468 1.684 ( -17.125 0.000 0.000) 17.125 1.684 ( 17.125 0.000 0.000) 17.125 1.861 ( -15.825 0.000 0.000) 15.825 1.861 ( 15.825 0.000 0.000) 15.825 2.097 ( -7.214 0.000 0.000) 7.214 2.097 ( 7.214 0.000 0.000) 7.214 2.135 ( -5.784 0.000 0.000) 5.784 2.135 ( 5.784 0.000 0.000) 5.784 2.211 ( -4.516 0.000 0.000) 4.516 2.211 ( 4.516 0.000 0.000) 4.516 2.283 ( -7.852 0.000 0.000) 7.852 2.283 ( 7.852 0.000 0.000) 7.852 2.611 ( -0.821 0.000 0.000) 0.821 2.611 ( 0.821 0.000 0.000) 0.821 2.807 ( -0.593 0.000 0.000) 0.593 2.807 ( 0.593 0.000 0.000) 0.593 2.858 ( -0.066 0.000 0.000) 0.066 2.858 ( 0.066 0.000 0.000) 0.066 2.891 ( -2.252 0.000 0.000) 2.252 2.891 ( 2.252 0.000 0.000) 2.252 3.160 ( -0.005 0.000 0.000) 0.005 3.160 ( 0.005 0.000 0.000) 0.005 3.355 ( -1.760 0.000 0.000) 1.760 3.355 ( 1.760 0.000 0.000) 1.760 3.557 ( -0.533 0.000 0.000) 0.533 3.557 ( 0.533 0.000 0.000) 0.533 3.654 ( -2.709 0.000 0.000) 2.709 3.654 ( 2.709 0.000 0.000) 2.709 3.843 ( -3.184 0.000 0.000) 3.184 3.843 ( 3.184 0.000 0.000) 3.184 4.853 ( -1.319 0.000 0.000) 1.319 4.853 ( 1.319 0.000 0.000) 1.319 4.938 ( -0.563 0.000 0.000) 0.563 4.938 ( 0.563 0.000 0.000) 0.563 5.041 ( -1.116 0.000 0.000) 1.116 5.041 ( 1.116 0.000 0.000) 1.116 5.130 ( -0.670 0.000 0.000) 0.670 5.130 ( 0.670 0.000 0.000) 0.670 5.148 ( -4.244 0.000 0.000) 4.244 5.148 ( 4.244 0.000 0.000) 4.244 5.432 ( -4.508 0.000 0.000) 4.508 5.432 ( 4.508 0.000 0.000) 4.508 6.028 ( -1.694 0.000 0.000) 1.694 6.028 ( 1.694 0.000 0.000) 1.694 6.154 ( -5.825 0.000 0.000) 5.825 6.154 ( 5.825 0.000 0.000) 5.825 6.428 ( -0.351 0.000 0.000) 0.351 6.428 ( 0.351 0.000 0.000) 0.351 6.447 ( -0.033 0.000 0.000) 0.033 6.447 ( 0.033 0.000 0.000) 0.033 6.699 ( -3.679 0.000 0.000) 3.679 6.699 ( 3.679 0.000 0.000) 3.679 6.850 ( -3.311 0.000 0.000) 3.311 6.850 ( 3.311 0.000 0.000) 3.311 7.086 ( -3.623 0.000 0.000) 3.623 7.086 ( 3.623 0.000 0.000) 3.623 7.569 ( -2.860 0.000 0.000) 2.860 7.569 ( 2.860 0.000 0.000) 2.860 8.716 ( -0.094 0.000 0.000) 0.094 8.716 ( 0.094 0.000 0.000) 0.094 8.958 ( -3.524 0.000 0.000) 3.524 8.958 ( 3.524 0.000 0.000) 3.524 9.243 ( -1.291 0.000 0.000) 1.291 9.243 ( 1.291 0.000 0.000) 1.291 9.525 ( -3.212 0.000 0.000) 3.212 9.525 ( 3.212 0.000 0.000) 3.212 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.08 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 0.000 23.306 0.000) 23.306 0.460 ( 0.000 22.883 0.000) 22.883 0.800 ( 0.000 39.313 0.000) 39.313 1.399 ( 0.000 4.313 0.000) 4.313 1.735 ( 0.000 -1.456 0.000) 1.456 1.753 ( 0.000 3.714 0.000) 3.714 1.782 ( 0.000 12.623 0.000) 12.623 1.782 ( 0.000 4.191 0.000) 4.191 1.902 ( 0.000 4.412 0.000) 4.412 1.903 ( 0.000 4.078 0.000) 4.078 1.937 ( 0.000 -2.935 0.000) 2.935 2.065 ( 0.000 11.559 0.000) 11.559 2.070 ( 0.000 -2.267 0.000) 2.267 2.088 ( 0.000 1.624 0.000) 1.624 2.312 ( 0.000 3.987 0.000) 3.987 2.366 ( 0.000 6.702 0.000) 6.702 2.524 ( 0.000 -1.378 0.000) 1.378 2.560 ( 0.000 0.054 0.000) 0.054 2.588 ( 0.000 -2.308 0.000) 2.308 2.708 ( 0.000 2.213 0.000) 2.213 2.711 ( 0.000 5.428 0.000) 5.428 2.806 ( 0.000 7.988 0.000) 7.988 2.899 ( 0.000 4.218 0.000) 4.218 2.928 ( 0.000 4.987 0.000) 4.987 3.051 ( 0.000 -0.183 0.000) 0.183 3.165 ( 0.000 6.115 0.000) 6.115 3.185 ( 0.000 2.247 0.000) 2.247 3.253 ( 0.000 6.189 0.000) 6.189 3.258 ( 0.000 1.753 0.000) 1.753 3.265 ( 0.000 2.693 0.000) 2.693 3.389 ( 0.000 -2.146 0.000) 2.146 3.513 ( 0.000 -2.160 0.000) 2.160 3.651 ( 0.000 -1.697 0.000) 1.697 3.687 ( 0.000 -2.853 0.000) 2.853 3.702 ( 0.000 -3.878 0.000) 3.878 3.708 ( 0.000 0.037 0.000) 0.037 4.964 ( 0.000 -0.138 0.000) 0.138 4.973 ( 0.000 7.092 0.000) 7.092 4.979 ( 0.000 2.144 0.000) 2.144 4.989 ( 0.000 5.853 0.000) 5.853 5.073 ( 0.000 6.062 0.000) 6.062 5.089 ( 0.000 5.481 0.000) 5.481 5.123 ( 0.000 4.085 0.000) 4.085 5.162 ( 0.000 2.455 0.000) 2.455 5.254 ( 0.000 2.805 0.000) 2.805 5.294 ( 0.000 4.370 0.000) 4.370 5.615 ( 0.000 1.057 0.000) 1.057 5.888 ( 0.000 0.410 0.000) 0.410 5.955 ( 0.000 -1.009 0.000) 1.009 5.964 ( 0.000 -1.337 0.000) 1.337 6.049 ( 0.000 -2.033 0.000) 2.033 6.051 ( 0.000 -1.613 0.000) 1.613 6.352 ( 0.000 2.299 0.000) 2.299 6.408 ( 0.000 -3.481 0.000) 3.481 6.478 ( 0.000 5.148 0.000) 5.148 6.512 ( 0.000 6.096 0.000) 6.096 6.742 ( 0.000 0.602 0.000) 0.602 6.764 ( 0.000 -3.354 0.000) 3.354 6.817 ( 0.000 -3.560 0.000) 3.560 6.988 ( 0.000 -0.931 0.000) 0.931 7.103 ( 0.000 2.604 0.000) 2.604 7.106 ( 0.000 -3.335 0.000) 3.335 7.676 ( 0.000 -6.185 0.000) 6.185 8.117 ( 0.000 -2.252 0.000) 2.252 8.584 ( 0.000 -0.698 0.000) 0.698 8.599 ( 0.000 -1.695 0.000) 1.695 8.663 ( 0.000 -1.409 0.000) 1.409 8.923 ( 0.000 -2.584 0.000) 2.584 9.151 ( 0.000 -2.108 0.000) 2.108 9.193 ( 0.000 -2.063 0.000) 2.063 9.271 ( 0.000 -3.276 0.000) 3.276 9.375 ( 0.000 -3.167 0.000) 3.167 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.25 0.08 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 17.947 14.677 0.000) 23.184 0.689 ( 16.981 15.550 0.000) 23.025 1.195 ( 30.991 25.064 0.000) 39.858 1.394 ( -4.436 1.964 0.000) 4.852 1.465 ( -17.580 8.164 0.000) 19.383 1.584 ( -8.129 9.475 0.000) 12.484 1.671 ( -4.079 0.693 0.000) 4.138 1.818 ( -3.195 4.096 0.000) 5.194 1.890 ( 1.516 2.807 0.000) 3.191 1.973 ( 0.258 1.018 0.000) 1.051 2.051 ( 5.114 3.566 0.000) 6.235 2.110 ( 7.361 3.529 0.000) 8.163 2.126 ( 4.643 1.533 0.000) 4.890 2.163 ( 3.148 3.959 0.000) 5.058 2.289 ( -2.130 4.041 0.000) 4.568 2.347 ( -1.634 7.134 0.000) 7.319 2.374 ( -9.562 0.990 0.000) 9.613 2.579 ( -16.911 4.592 0.000) 17.524 2.635 ( 2.503 1.136 0.000) 2.749 2.647 ( 3.240 -0.348 0.000) 3.259 2.713 ( 1.146 0.124 0.000) 1.153 2.820 ( 1.723 8.471 0.000) 8.645 2.884 ( -3.608 1.584 0.000) 3.940 2.924 ( -0.339 5.146 0.000) 5.157 2.966 ( -5.788 2.430 0.000) 6.277 3.009 ( -3.099 2.652 0.000) 4.079 3.187 ( 0.580 3.339 0.000) 3.389 3.198 ( -0.735 2.713 0.000) 2.811 3.298 ( 4.321 5.483 0.000) 6.981 3.311 ( 3.614 1.488 0.000) 3.908 3.542 ( 2.891 -2.481 0.000) 3.810 3.591 ( 3.594 -0.587 0.000) 3.642 3.599 ( -3.776 -3.775 0.000) 5.339 3.666 ( -2.012 -1.725 0.000) 2.650 3.702 ( 1.694 -3.600 0.000) 3.978 3.761 ( 3.536 -4.565 0.000) 5.775 4.965 ( -0.003 2.046 0.000) 2.046 4.968 ( -0.261 5.908 0.000) 5.913 4.983 ( 0.187 3.837 0.000) 3.842 4.989 ( -0.118 5.558 0.000) 5.559 5.080 ( 0.655 5.757 0.000) 5.794 5.106 ( 1.730 5.026 0.000) 5.315 5.128 ( -0.039 5.205 0.000) 5.205 5.166 ( 0.256 3.055 0.000) 3.066 5.240 ( -1.213 5.467 0.000) 5.600 5.269 ( -2.182 4.683 0.000) 5.166 5.510 ( -12.145 11.240 0.000) 16.548 5.549 ( -5.186 0.896 0.000) 5.262 5.984 ( 1.753 -0.388 0.000) 1.796 6.025 ( 3.980 -1.275 0.000) 4.179 6.045 ( 0.521 -1.202 0.000) 1.310 6.278 ( -5.370 0.101 0.000) 5.370 6.302 ( 9.439 -6.418 0.000) 11.414 6.437 ( 1.372 -0.050 0.000) 1.373 6.470 ( -0.597 4.102 0.000) 4.145 6.497 ( -1.547 4.137 0.000) 4.417 6.738 ( -0.811 -1.989 0.000) 2.148 6.750 ( 0.290 1.410 0.000) 1.440 6.878 ( 2.539 -0.838 0.000) 2.674 6.926 ( -7.855 12.029 0.000) 14.366 6.993 ( 1.563 -1.482 0.000) 2.154 7.116 ( -0.824 -1.757 0.000) 1.941 7.612 ( -4.863 -5.266 0.000) 7.168 7.618 ( -11.353 5.317 0.000) 12.536 8.639 ( 4.099 -1.589 0.000) 4.396 8.674 ( 1.168 -1.808 0.000) 2.152 8.910 ( -0.656 -2.353 0.000) 2.442 8.980 ( 1.222 -6.581 0.000) 6.693 9.184 ( 1.599 -4.066 0.000) 4.369 9.247 ( -1.676 -2.875 0.000) 3.328 9.330 ( 10.381 -12.778 0.000) 16.463 9.405 ( 2.053 -4.445 0.000) 4.896 ======================= Grid point 7 (6/63) ======================= q-point: (-0.50 0.08 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( -6.643 7.809 0.000) 10.252 1.064 ( 6.643 7.809 0.000) 10.252 1.103 ( -6.874 9.249 0.000) 11.523 1.103 ( 6.874 9.249 0.000) 11.523 1.587 ( -4.303 5.790 0.000) 7.214 1.587 ( 4.303 5.790 0.000) 7.214 1.777 ( -3.584 6.506 0.000) 7.427 1.777 ( 3.584 6.506 0.000) 7.427 1.935 ( -24.504 8.953 0.000) 26.088 1.935 ( 24.504 8.953 0.000) 26.088 2.117 ( -7.184 2.630 0.000) 7.650 2.117 ( 7.184 2.630 0.000) 7.650 2.154 ( -2.091 0.804 0.000) 2.240 2.154 ( 2.091 0.804 0.000) 2.240 2.272 ( -1.556 2.364 0.000) 2.830 2.272 ( 1.556 2.364 0.000) 2.830 2.293 ( -2.025 6.257 0.000) 6.576 2.293 ( 2.025 6.257 0.000) 6.576 2.665 ( -0.592 3.211 0.000) 3.266 2.665 ( 0.592 3.211 0.000) 3.266 2.779 ( -3.882 -2.098 0.000) 4.412 2.779 ( 3.882 -2.098 0.000) 4.412 2.898 ( -2.705 3.981 0.000) 4.813 2.898 ( 2.705 3.981 0.000) 4.813 2.954 ( -1.361 5.616 0.000) 5.778 2.954 ( 1.361 5.616 0.000) 5.778 3.187 ( -0.098 3.131 0.000) 3.133 3.187 ( 0.098 3.131 0.000) 3.133 3.378 ( -0.008 2.610 0.000) 2.610 3.378 ( 0.008 2.610 0.000) 2.610 3.539 ( -1.164 -1.141 0.000) 1.630 3.539 ( 1.164 -1.141 0.000) 1.630 3.616 ( -3.325 -3.209 0.000) 4.621 3.616 ( 3.325 -3.209 0.000) 4.621 3.780 ( -2.040 -4.514 0.000) 4.953 3.780 ( 2.040 -4.514 0.000) 4.953 4.965 ( -0.065 5.110 0.000) 5.110 4.965 ( 0.065 5.110 0.000) 5.110 4.985 ( -0.114 5.013 0.000) 5.014 4.985 ( 0.114 5.013 0.000) 5.014 5.102 ( -1.440 5.786 0.000) 5.963 5.102 ( 1.440 5.786 0.000) 5.963 5.157 ( -1.722 3.794 0.000) 4.166 5.157 ( 1.722 3.794 0.000) 4.166 5.227 ( -0.805 6.899 0.000) 6.946 5.227 ( 0.805 6.899 0.000) 6.946 5.449 ( -3.062 1.948 0.000) 3.629 5.449 ( 3.062 1.948 0.000) 3.629 6.019 ( -1.355 -0.814 0.000) 1.581 6.019 ( 1.355 -0.814 0.000) 1.581 6.153 ( -6.229 -0.426 0.000) 6.244 6.153 ( 6.229 -0.426 0.000) 6.244 6.438 ( -4.187 -1.305 0.000) 4.386 6.438 ( 4.187 -1.305 0.000) 4.386 6.458 ( -0.755 2.296 0.000) 2.417 6.458 ( 0.755 2.296 0.000) 2.417 6.739 ( -0.763 2.544 0.000) 2.656 6.739 ( 0.763 2.544 0.000) 2.656 6.877 ( -1.063 3.889 0.000) 4.032 6.877 ( 1.063 3.889 0.000) 4.032 7.067 ( -3.905 -1.766 0.000) 4.286 7.067 ( 3.905 -1.766 0.000) 4.286 7.536 ( -1.122 -2.953 0.000) 3.159 7.536 ( 1.122 -2.953 0.000) 3.159 8.692 ( -0.241 -2.223 0.000) 2.236 8.692 ( 0.241 -2.223 0.000) 2.236 8.931 ( -2.919 -2.660 0.000) 3.949 8.931 ( 2.919 -2.660 0.000) 3.949 9.214 ( -1.440 -2.868 0.000) 3.209 9.214 ( 1.440 -2.868 0.000) 3.209 9.429 ( -0.550 -7.988 0.000) 8.007 9.429 ( 0.550 -7.988 0.000) 8.007 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.17 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 0.000 21.498 0.000) 21.498 0.926 ( 0.000 23.639 0.000) 23.639 1.491 ( 0.000 5.127 0.000) 5.127 1.539 ( 0.000 33.185 0.000) 33.185 1.738 ( 0.000 2.302 0.000) 2.302 1.812 ( 0.000 -4.117 0.000) 4.117 1.852 ( 0.000 5.817 0.000) 5.817 1.916 ( 0.000 4.079 0.000) 4.079 2.023 ( 0.000 8.051 0.000) 8.051 2.038 ( 0.000 7.630 0.000) 7.630 2.068 ( 0.000 2.213 0.000) 2.213 2.092 ( 0.000 15.159 0.000) 15.159 2.150 ( 0.000 5.386 0.000) 5.386 2.300 ( 0.000 11.041 0.000) 11.041 2.396 ( 0.000 3.854 0.000) 3.854 2.503 ( 0.000 0.140 0.000) 0.140 2.521 ( 0.000 7.512 0.000) 7.512 2.541 ( 0.000 -2.586 0.000) 2.586 2.578 ( 0.000 1.023 0.000) 1.023 2.749 ( 0.000 3.286 0.000) 3.286 2.791 ( 0.000 2.368 0.000) 2.368 2.948 ( 0.000 4.737 0.000) 4.737 2.995 ( 0.000 4.323 0.000) 4.323 3.000 ( 0.000 -0.390 0.000) 0.390 3.108 ( 0.000 8.380 0.000) 8.380 3.295 ( 0.000 8.887 0.000) 8.887 3.326 ( 0.000 5.225 0.000) 5.225 3.341 ( 0.000 10.820 0.000) 10.820 3.351 ( 0.000 5.981 0.000) 5.981 3.373 ( 0.000 1.830 0.000) 1.830 3.448 ( 0.000 12.555 0.000) 12.555 3.463 ( 0.000 -2.407 0.000) 2.407 3.612 ( 0.000 -1.788 0.000) 1.788 3.619 ( 0.000 -3.846 0.000) 3.846 3.619 ( 0.000 -3.522 0.000) 3.522 3.750 ( 0.000 5.123 0.000) 5.123 4.971 ( 0.000 0.859 0.000) 0.859 5.032 ( 0.000 3.038 0.000) 3.038 5.059 ( 0.000 1.475 0.000) 1.475 5.120 ( 0.000 6.430 0.000) 6.430 5.213 ( 0.000 4.581 0.000) 4.581 5.216 ( 0.000 7.350 0.000) 7.350 5.224 ( 0.000 7.544 0.000) 7.544 5.267 ( 0.000 6.492 0.000) 6.492 5.340 ( 0.000 5.440 0.000) 5.440 5.413 ( 0.000 7.019 0.000) 7.019 5.636 ( 0.000 0.776 0.000) 0.776 5.902 ( 0.000 1.144 0.000) 1.144 5.919 ( 0.000 -2.930 0.000) 2.930 5.936 ( 0.000 -1.051 0.000) 1.051 5.995 ( 0.000 -3.367 0.000) 3.367 6.005 ( 0.000 -2.485 0.000) 2.485 6.297 ( 0.000 -7.126 0.000) 7.126 6.404 ( 0.000 2.230 0.000) 2.230 6.585 ( 0.000 3.939 0.000) 3.939 6.641 ( 0.000 4.585 0.000) 4.585 6.681 ( 0.000 -3.675 0.000) 3.675 6.737 ( 0.000 -3.089 0.000) 3.089 6.748 ( 0.000 -0.025 0.000) 0.025 6.981 ( 0.000 1.044 0.000) 1.044 7.026 ( 0.000 -4.024 0.000) 4.024 7.193 ( 0.000 6.007 0.000) 6.007 7.522 ( 0.000 -8.372 0.000) 8.372 8.049 ( 0.000 -4.545 0.000) 4.545 8.554 ( 0.000 -2.657 0.000) 2.657 8.566 ( 0.000 -0.972 0.000) 0.972 8.624 ( 0.000 -2.375 0.000) 2.375 8.855 ( 0.000 -3.997 0.000) 3.997 9.096 ( 0.000 -3.173 0.000) 3.173 9.138 ( 0.000 -3.338 0.000) 3.338 9.187 ( 0.000 -4.802 0.000) 4.802 9.293 ( 0.000 -4.750 0.000) 4.750 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.25 0.17 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 10.422 18.036 0.000) 20.831 1.043 ( 10.155 19.977 0.000) 22.410 1.477 ( -2.660 6.171 0.000) 6.720 1.589 ( -12.459 4.418 0.000) 13.219 1.740 ( 11.715 20.330 0.000) 23.463 1.761 ( -4.364 5.250 0.000) 6.827 1.798 ( -0.282 16.310 0.000) 16.313 1.860 ( 0.176 2.489 0.000) 2.495 1.967 ( 3.392 4.609 0.000) 5.723 2.025 ( -3.849 4.977 0.000) 6.292 2.101 ( 3.622 2.463 0.000) 4.381 2.222 ( 4.122 8.354 0.000) 9.316 2.266 ( 8.266 10.658 0.000) 13.488 2.316 ( -0.000 9.121 0.000) 9.121 2.356 ( -2.822 2.063 0.000) 3.495 2.385 ( -6.273 0.104 0.000) 6.274 2.512 ( -0.814 7.643 0.000) 7.686 2.616 ( 5.265 -1.660 0.000) 5.521 2.634 ( 0.658 1.332 0.000) 1.485 2.726 ( -6.939 5.817 0.000) 9.054 2.743 ( -0.750 3.046 0.000) 3.137 2.894 ( -9.135 1.370 0.000) 9.237 2.975 ( -2.595 5.330 0.000) 5.928 2.995 ( -0.544 0.098 0.000) 0.553 3.079 ( -2.263 8.345 0.000) 8.646 3.105 ( -0.322 8.392 0.000) 8.398 3.305 ( -0.081 8.192 0.000) 8.192 3.324 ( -1.237 9.557 0.000) 9.636 3.367 ( 1.992 4.198 0.000) 4.647 3.478 ( 2.433 10.969 0.000) 11.236 3.495 ( 2.624 -0.599 0.000) 2.692 3.537 ( -3.337 -2.377 0.000) 4.097 3.584 ( 4.934 -0.883 0.000) 5.012 3.608 ( 0.790 -2.143 0.000) 2.284 3.684 ( 2.543 -3.203 0.000) 4.090 3.708 ( -3.406 5.170 0.000) 6.191 4.983 ( 1.063 0.693 0.000) 1.269 5.029 ( -0.497 1.972 0.000) 2.034 5.069 ( 0.943 2.890 0.000) 3.040 5.112 ( -0.731 6.163 0.000) 6.206 5.221 ( 0.580 7.502 0.000) 7.524 5.237 ( 1.407 6.935 0.000) 7.077 5.239 ( 1.558 5.606 0.000) 5.818 5.270 ( 0.145 5.960 0.000) 5.962 5.327 ( -0.475 4.570 0.000) 4.595 5.395 ( -1.500 6.911 0.000) 7.072 5.575 ( -4.468 1.754 0.000) 4.800 5.661 ( -10.942 4.345 0.000) 11.773 5.975 ( 1.518 -0.464 0.000) 1.588 5.982 ( 2.219 -2.986 0.000) 3.720 6.019 ( 3.178 -1.309 0.000) 3.437 6.165 ( 5.290 -6.773 0.000) 8.594 6.266 ( 0.387 -2.795 0.000) 2.821 6.439 ( 2.424 0.437 0.000) 2.463 6.540 ( -3.836 1.457 0.000) 4.103 6.546 ( -5.596 -0.203 0.000) 5.600 6.710 ( 3.420 -0.008 0.000) 3.420 6.759 ( 0.809 0.090 0.000) 0.814 6.877 ( 8.016 0.279 0.000) 8.021 6.981 ( 0.151 1.647 0.000) 1.654 7.027 ( -0.284 -2.676 0.000) 2.691 7.142 ( -4.488 6.586 0.000) 7.970 7.484 ( -2.636 -6.738 0.000) 7.235 7.705 ( -17.932 2.425 0.000) 18.095 8.599 ( 2.538 -2.164 0.000) 3.335 8.626 ( 0.967 -2.857 0.000) 3.016 8.814 ( 8.752 -8.483 0.000) 12.188 8.848 ( -0.344 -3.718 0.000) 3.734 9.088 ( 1.354 -4.415 0.000) 4.618 9.170 ( -1.314 -4.464 0.000) 4.653 9.186 ( 3.759 -4.525 0.000) 5.882 9.298 ( 0.010 -5.774 0.000) 5.774 ======================= Grid point 12 (9/63) ======================= q-point: (-0.50 0.17 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( -1.241 11.532 0.000) 11.599 1.257 ( 1.241 11.532 0.000) 11.599 1.341 ( -0.093 13.301 0.000) 13.302 1.341 ( 0.093 13.301 0.000) 13.302 1.715 ( -0.492 5.564 0.000) 5.585 1.715 ( 0.492 5.564 0.000) 5.585 1.886 ( -3.474 5.708 0.000) 6.682 1.886 ( 3.474 5.708 0.000) 6.682 2.145 ( -11.502 6.041 0.000) 12.991 2.145 ( 11.502 6.041 0.000) 12.991 2.175 ( -1.380 2.900 0.000) 3.212 2.175 ( 1.380 2.900 0.000) 3.212 2.295 ( -16.070 14.115 0.000) 21.389 2.295 ( 16.070 14.115 0.000) 21.389 2.334 ( -0.064 6.961 0.000) 6.961 2.334 ( 0.064 6.961 0.000) 6.961 2.463 ( -2.941 8.473 0.000) 8.969 2.463 ( 2.941 8.473 0.000) 8.969 2.709 ( -0.667 1.299 0.000) 1.460 2.709 ( 0.667 1.299 0.000) 1.460 2.737 ( -4.522 -0.784 0.000) 4.589 2.737 ( 4.522 -0.784 0.000) 4.589 2.977 ( -1.028 2.136 0.000) 2.371 2.977 ( 1.028 2.136 0.000) 2.371 3.092 ( -0.981 8.126 0.000) 8.185 3.092 ( 0.981 8.126 0.000) 8.185 3.305 ( -0.408 8.682 0.000) 8.691 3.305 ( 0.408 8.682 0.000) 8.691 3.435 ( -4.044 1.643 0.000) 4.365 3.435 ( 4.044 1.643 0.000) 4.365 3.554 ( -2.726 -2.332 0.000) 3.588 3.554 ( 2.726 -2.332 0.000) 3.588 3.585 ( -4.987 7.625 0.000) 9.111 3.585 ( 4.987 7.625 0.000) 9.111 3.704 ( -1.025 -2.588 0.000) 2.783 3.704 ( 1.025 -2.588 0.000) 2.783 5.009 ( -1.254 0.836 0.000) 1.507 5.009 ( 1.254 0.836 0.000) 1.507 5.092 ( -1.121 4.983 0.000) 5.108 5.092 ( 1.121 4.983 0.000) 5.108 5.242 ( -1.061 7.409 0.000) 7.485 5.242 ( 1.061 7.409 0.000) 7.485 5.265 ( -0.807 5.896 0.000) 5.951 5.265 ( 0.807 5.896 0.000) 5.951 5.355 ( -2.445 4.635 0.000) 5.241 5.355 ( 2.445 4.635 0.000) 5.241 5.522 ( -1.457 5.034 0.000) 5.240 5.522 ( 1.457 5.034 0.000) 5.240 5.997 ( -0.333 -1.503 0.000) 1.539 5.997 ( 0.333 -1.503 0.000) 1.539 6.117 ( -5.031 -3.381 0.000) 6.062 6.117 ( 5.031 -3.381 0.000) 6.062 6.395 ( -7.577 -2.663 0.000) 8.031 6.395 ( 7.577 -2.663 0.000) 8.031 6.490 ( -2.395 0.513 0.000) 2.449 6.490 ( 2.395 0.513 0.000) 2.449 6.763 ( -1.061 0.465 0.000) 1.158 6.763 ( 1.061 0.465 0.000) 1.158 7.000 ( -1.902 3.293 0.000) 3.803 7.000 ( 1.902 3.293 0.000) 3.803 7.030 ( -6.109 1.741 0.000) 6.352 7.030 ( 6.109 1.741 0.000) 6.352 7.478 ( -3.912 -2.251 0.000) 4.514 7.478 ( 3.912 -2.251 0.000) 4.514 8.636 ( -0.439 -3.142 0.000) 3.172 8.636 ( 0.439 -3.142 0.000) 3.172 8.856 ( -1.000 -4.640 0.000) 4.746 8.856 ( 1.000 -4.640 0.000) 4.746 9.136 ( -2.049 -4.561 0.000) 5.000 9.136 ( 2.049 -4.561 0.000) 5.000 9.270 ( -3.088 -7.107 0.000) 7.749 9.270 ( 3.088 -7.107 0.000) 7.749 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.25 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 0.000 18.783 0.000) 18.783 1.380 ( 0.000 21.366 0.000) 21.366 1.618 ( 0.000 7.590 0.000) 7.590 1.714 ( 0.000 -4.255 0.000) 4.255 1.818 ( 0.000 5.351 0.000) 5.351 1.936 ( 0.000 5.377 0.000) 5.377 2.022 ( 0.000 11.006 0.000) 11.006 2.026 ( 0.000 5.959 0.000) 5.959 2.144 ( 0.000 2.797 0.000) 2.797 2.149 ( 0.000 5.478 0.000) 5.478 2.182 ( 0.000 6.354 0.000) 6.354 2.265 ( 0.000 0.982 0.000) 0.982 2.403 ( 0.000 -4.017 0.000) 4.017 2.434 ( 0.000 23.490 0.000) 23.490 2.484 ( 0.000 7.338 0.000) 7.338 2.545 ( 0.000 3.809 0.000) 3.809 2.575 ( 0.000 6.777 0.000) 6.777 2.587 ( 0.000 -0.010 0.000) 0.010 2.613 ( 0.000 1.099 0.000) 1.099 2.813 ( 0.000 -0.070 0.000) 0.070 2.874 ( 0.000 9.062 0.000) 9.062 2.971 ( 0.000 -1.556 0.000) 1.556 2.978 ( 0.000 -1.155 0.000) 1.155 3.048 ( 0.000 1.429 0.000) 1.429 3.324 ( 0.000 12.187 0.000) 12.187 3.438 ( 0.000 0.480 0.000) 0.480 3.458 ( 0.000 5.249 0.000) 5.249 3.461 ( 0.000 7.939 0.000) 7.939 3.498 ( 0.000 5.342 0.000) 5.342 3.507 ( 0.000 11.262 0.000) 11.262 3.541 ( 0.000 3.149 0.000) 3.149 3.564 ( 0.000 -1.675 0.000) 1.675 3.598 ( 0.000 6.961 0.000) 6.961 3.613 ( 0.000 7.934 0.000) 7.934 3.726 ( 0.000 13.094 0.000) 13.094 3.913 ( 0.000 10.135 0.000) 10.135 5.000 ( 0.000 2.060 0.000) 2.060 5.075 ( 0.000 0.724 0.000) 0.724 5.094 ( 0.000 3.120 0.000) 3.120 5.224 ( 0.000 4.042 0.000) 4.042 5.299 ( 0.000 3.564 0.000) 3.564 5.339 ( 0.000 4.551 0.000) 4.551 5.364 ( 0.000 2.986 0.000) 2.986 5.370 ( 0.000 6.595 0.000) 6.595 5.447 ( 0.000 4.858 0.000) 4.858 5.522 ( 0.000 2.748 0.000) 2.748 5.638 ( 0.000 -0.643 0.000) 0.643 5.832 ( 0.000 -5.506 0.000) 5.506 5.916 ( 0.000 -4.453 0.000) 4.453 5.934 ( 0.000 1.919 0.000) 1.919 5.940 ( 0.000 1.441 0.000) 1.441 5.972 ( 0.000 -0.656 0.000) 0.656 6.159 ( 0.000 -5.720 0.000) 5.720 6.415 ( 0.000 -1.366 0.000) 1.366 6.570 ( 0.000 -3.615 0.000) 3.615 6.583 ( 0.000 -3.922 0.000) 3.922 6.715 ( 0.000 1.478 0.000) 1.478 6.751 ( 0.000 0.595 0.000) 0.595 6.758 ( 0.000 3.583 0.000) 3.583 6.968 ( 0.000 -1.621 0.000) 1.621 7.041 ( 0.000 4.273 0.000) 4.273 7.313 ( 0.000 5.338 0.000) 5.338 7.371 ( 0.000 -6.387 0.000) 6.387 7.936 ( 0.000 -6.731 0.000) 6.731 8.500 ( 0.000 -2.608 0.000) 2.608 8.549 ( 0.000 -0.690 0.000) 0.690 8.573 ( 0.000 -2.701 0.000) 2.701 8.771 ( 0.000 -4.244 0.000) 4.244 9.032 ( 0.000 -3.055 0.000) 3.055 9.067 ( 0.000 -3.561 0.000) 3.561 9.092 ( 0.000 -4.437 0.000) 4.437 9.195 ( 0.000 -4.935 0.000) 4.935 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.25 0.25 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 5.829 16.333 0.000) 17.342 1.440 ( 5.062 18.909 0.000) 19.575 1.624 ( 0.171 8.178 0.000) 8.180 1.678 ( -4.579 3.913 0.000) 6.023 1.780 ( -1.280 0.709 0.000) 1.463 1.942 ( -7.698 7.856 0.000) 10.999 2.004 ( -0.253 8.974 0.000) 8.977 2.026 ( 6.715 3.820 0.000) 7.725 2.088 ( -1.052 5.841 0.000) 5.935 2.168 ( 2.109 4.179 0.000) 4.681 2.227 ( 4.017 7.954 0.000) 8.910 2.348 ( 3.419 -2.756 0.000) 4.392 2.355 ( -4.676 -1.417 0.000) 4.886 2.420 ( -6.277 3.667 0.000) 7.270 2.512 ( -0.070 8.426 0.000) 8.426 2.523 ( 7.417 19.626 0.000) 20.981 2.552 ( 1.475 0.813 0.000) 1.684 2.654 ( 2.080 2.717 0.000) 3.422 2.662 ( 2.716 0.973 0.000) 2.885 2.784 ( -2.396 1.594 0.000) 2.878 2.855 ( -1.456 7.872 0.000) 8.006 2.946 ( -2.669 0.999 0.000) 2.850 2.972 ( 0.015 -0.927 0.000) 0.928 3.046 ( -2.888 3.299 0.000) 4.385 3.291 ( -5.657 12.314 0.000) 13.551 3.308 ( -1.357 11.016 0.000) 11.100 3.446 ( 0.816 1.617 0.000) 1.811 3.475 ( -0.867 6.562 0.000) 6.619 3.495 ( -0.839 8.092 0.000) 8.135 3.505 ( -2.413 -0.479 0.000) 2.460 3.559 ( 1.765 1.926 0.000) 2.612 3.572 ( 0.735 8.996 0.000) 9.026 3.638 ( 2.590 1.196 0.000) 2.853 3.658 ( 2.660 6.730 0.000) 7.236 3.751 ( 2.296 12.842 0.000) 13.046 3.883 ( -2.669 10.850 0.000) 11.173 5.005 ( 0.543 1.635 0.000) 1.723 5.052 ( -1.401 0.866 0.000) 1.647 5.127 ( 2.315 2.972 0.000) 3.767 5.216 ( -1.042 4.131 0.000) 4.260 5.318 ( 1.843 2.869 0.000) 3.410 5.346 ( 0.591 4.255 0.000) 4.296 5.365 ( 0.194 3.579 0.000) 3.584 5.382 ( 0.857 6.524 0.000) 6.580 5.422 ( -1.637 4.412 0.000) 4.706 5.493 ( -2.559 2.558 0.000) 3.619 5.612 ( -1.803 1.220 0.000) 2.177 5.703 ( -7.028 -0.125 0.000) 7.029 5.909 ( 0.996 -4.058 0.000) 4.178 5.966 ( 0.195 -0.663 0.000) 0.691 6.001 ( 3.358 -0.299 0.000) 3.371 6.038 ( 2.820 -4.876 0.000) 5.633 6.200 ( 4.947 -2.676 0.000) 5.625 6.435 ( 1.745 -1.341 0.000) 2.201 6.500 ( -6.599 -2.825 0.000) 7.178 6.532 ( -2.622 -1.736 0.000) 3.145 6.733 ( 2.846 1.762 0.000) 3.347 6.764 ( 1.010 0.633 0.000) 1.192 6.866 ( 5.947 -0.877 0.000) 6.011 6.968 ( -0.098 -2.184 0.000) 2.187 7.063 ( 2.470 5.057 0.000) 5.628 7.271 ( -3.960 5.492 0.000) 6.771 7.370 ( 0.647 -4.509 0.000) 4.555 7.708 ( -15.401 -1.991 0.000) 15.529 8.560 ( 0.920 -1.673 0.000) 1.910 8.566 ( 1.249 -2.987 0.000) 3.237 8.668 ( 7.684 -6.092 0.000) 9.806 8.769 ( -0.264 -4.101 0.000) 4.110 9.013 ( 0.097 -3.182 0.000) 3.183 9.081 ( -1.018 -4.241 0.000) 4.361 9.103 ( 2.160 -3.910 0.000) 4.467 9.187 ( -0.973 -5.302 0.000) 5.391 ======================= Grid point 17 (12/63) ======================= q-point: (-0.50 0.25 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( -3.582 12.306 0.000) 12.817 1.501 ( 3.582 12.306 0.000) 12.817 1.601 ( -1.383 11.646 0.000) 11.728 1.601 ( 1.383 11.646 0.000) 11.728 1.805 ( -3.856 4.725 0.000) 6.099 1.805 ( 3.856 4.725 0.000) 6.099 2.026 ( -2.165 7.657 0.000) 7.958 2.026 ( 2.165 7.657 0.000) 7.958 2.215 ( -7.002 3.257 0.000) 7.723 2.215 ( 7.002 3.257 0.000) 7.723 2.249 ( -2.311 2.192 0.000) 3.185 2.249 ( 2.311 2.192 0.000) 3.185 2.355 ( -4.803 0.320 0.000) 4.814 2.355 ( 4.803 0.320 0.000) 4.814 2.554 ( -1.980 1.229 0.000) 2.330 2.554 ( 1.980 1.229 0.000) 2.330 2.676 ( -2.247 5.312 0.000) 5.768 2.676 ( 2.247 5.312 0.000) 5.768 2.707 ( -5.852 8.366 0.000) 10.210 2.707 ( 5.852 8.366 0.000) 10.210 2.851 ( -3.121 10.637 0.000) 11.085 2.851 ( 3.121 10.637 0.000) 11.085 2.977 ( -1.101 -0.280 0.000) 1.136 2.977 ( 1.101 -0.280 0.000) 1.136 3.274 ( -1.665 9.580 0.000) 9.723 3.274 ( 1.665 9.580 0.000) 9.723 3.465 ( -0.243 4.379 0.000) 4.386 3.465 ( 0.243 4.379 0.000) 4.386 3.474 ( -0.449 3.014 0.000) 3.047 3.474 ( 0.449 3.014 0.000) 3.047 3.578 ( -0.286 7.037 0.000) 7.043 3.578 ( 0.286 7.037 0.000) 7.043 3.679 ( -0.764 2.290 0.000) 2.414 3.679 ( 0.764 2.290 0.000) 2.414 3.814 ( -3.498 12.153 0.000) 12.646 3.814 ( 3.498 12.153 0.000) 12.646 5.024 ( -1.207 0.950 0.000) 1.536 5.024 ( 1.207 0.950 0.000) 1.536 5.179 ( -2.361 3.624 0.000) 4.326 5.179 ( 2.361 3.624 0.000) 4.326 5.353 ( -0.631 2.609 0.000) 2.684 5.353 ( 0.631 2.609 0.000) 2.684 5.375 ( -1.002 5.367 0.000) 5.460 5.375 ( 1.002 5.367 0.000) 5.460 5.432 ( -2.586 3.722 0.000) 4.533 5.432 ( 2.586 3.722 0.000) 4.533 5.604 ( -1.900 2.151 0.000) 2.870 5.604 ( 1.900 2.151 0.000) 2.870 5.946 ( -1.900 -3.837 0.000) 4.282 5.946 ( 1.900 -3.837 0.000) 4.282 6.049 ( -1.084 -2.208 0.000) 2.460 6.049 ( 1.084 -2.208 0.000) 2.460 6.345 ( -7.763 -1.924 0.000) 7.998 6.345 ( 7.763 -1.924 0.000) 7.998 6.480 ( -2.406 -1.292 0.000) 2.731 6.480 ( 2.406 -1.292 0.000) 2.731 6.775 ( -0.533 0.925 0.000) 1.068 6.775 ( 0.533 0.925 0.000) 1.068 6.952 ( -1.991 -2.935 0.000) 3.547 6.952 ( 1.991 -2.935 0.000) 3.547 7.159 ( -6.099 5.835 0.000) 8.440 7.159 ( 6.099 5.835 0.000) 8.440 7.448 ( -7.992 -1.214 0.000) 8.083 7.448 ( 7.992 -1.214 0.000) 8.083 8.576 ( -0.294 -2.722 0.000) 2.738 8.576 ( 0.294 -2.722 0.000) 2.738 8.755 ( -1.392 -5.190 0.000) 5.373 8.755 ( 1.392 -5.190 0.000) 5.373 9.048 ( -2.203 -3.990 0.000) 4.558 9.048 ( 2.203 -3.990 0.000) 4.558 9.150 ( -2.298 -5.106 0.000) 5.599 9.150 ( 2.298 -5.106 0.000) 5.599 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 0.33 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 0.000 15.107 0.000) 15.107 1.670 ( 0.000 0.180 0.000) 0.180 1.762 ( 0.000 16.627 0.000) 16.627 1.776 ( 0.000 7.781 0.000) 7.781 1.933 ( 0.000 5.517 0.000) 5.517 1.998 ( 0.000 1.601 0.000) 1.601 2.139 ( 0.000 5.064 0.000) 5.064 2.166 ( 0.000 4.343 0.000) 4.343 2.188 ( 0.000 2.688 0.000) 2.688 2.211 ( 0.000 -4.574 0.000) 4.574 2.259 ( 0.000 4.603 0.000) 4.603 2.295 ( 0.000 4.833 0.000) 4.833 2.309 ( 0.000 -4.387 0.000) 4.387 2.523 ( 0.000 -7.076 0.000) 7.076 2.570 ( 0.000 1.692 0.000) 1.692 2.586 ( 0.000 0.050 0.000) 0.050 2.617 ( 0.000 2.745 0.000) 2.745 2.707 ( 0.000 5.148 0.000) 5.148 2.795 ( 0.000 -1.435 0.000) 1.435 2.854 ( 0.000 6.178 0.000) 6.178 2.938 ( 0.000 -1.916 0.000) 1.916 2.998 ( 0.000 10.944 0.000) 10.944 3.067 ( 0.000 0.318 0.000) 0.318 3.076 ( 0.000 10.069 0.000) 10.069 3.483 ( 0.000 3.190 0.000) 3.190 3.511 ( 0.000 2.572 0.000) 2.572 3.529 ( 0.000 -1.118 0.000) 1.118 3.530 ( 0.000 4.522 0.000) 4.522 3.615 ( 0.000 11.221 0.000) 11.221 3.621 ( 0.000 6.937 0.000) 6.937 3.623 ( 0.000 7.714 0.000) 7.714 3.705 ( 0.000 7.626 0.000) 7.626 3.779 ( 0.000 7.236 0.000) 7.236 3.892 ( 0.000 15.711 0.000) 15.711 3.957 ( 0.000 9.395 0.000) 9.395 4.108 ( 0.000 8.581 0.000) 8.581 5.055 ( 0.000 3.431 0.000) 3.431 5.099 ( 0.000 1.796 0.000) 1.796 5.158 ( 0.000 3.273 0.000) 3.273 5.291 ( 0.000 2.663 0.000) 2.663 5.338 ( 0.000 0.461 0.000) 0.461 5.387 ( 0.000 0.108 0.000) 0.108 5.390 ( 0.000 -0.167 0.000) 0.167 5.471 ( 0.000 3.145 0.000) 3.145 5.525 ( 0.000 2.933 0.000) 2.933 5.529 ( 0.000 -1.062 0.000) 1.062 5.613 ( 0.000 -1.809 0.000) 1.809 5.719 ( 0.000 -5.356 0.000) 5.356 5.835 ( 0.000 -2.955 0.000) 2.955 5.967 ( 0.000 0.504 0.000) 0.504 5.976 ( 0.000 2.355 0.000) 2.355 5.978 ( 0.000 1.132 0.000) 1.132 6.099 ( 0.000 -0.145 0.000) 0.145 6.361 ( 0.000 -3.499 0.000) 3.499 6.508 ( 0.000 -2.192 0.000) 2.192 6.524 ( 0.000 -2.089 0.000) 2.089 6.747 ( 0.000 2.398 0.000) 2.398 6.779 ( 0.000 2.183 0.000) 2.183 6.828 ( 0.000 3.274 0.000) 3.274 6.952 ( 0.000 -0.463 0.000) 0.463 7.114 ( 0.000 2.477 0.000) 2.477 7.265 ( 0.000 -4.569 0.000) 4.569 7.392 ( 0.000 2.603 0.000) 2.603 7.785 ( 0.000 -8.209 0.000) 8.209 8.456 ( 0.000 -1.652 0.000) 1.652 8.520 ( 0.000 -2.490 0.000) 2.490 8.541 ( 0.000 -0.026 0.000) 0.026 8.690 ( 0.000 -3.805 0.000) 3.805 8.978 ( 0.000 -2.246 0.000) 2.246 9.001 ( 0.000 -2.914 0.000) 2.914 9.016 ( 0.000 -3.025 0.000) 3.025 9.101 ( 0.000 -4.386 0.000) 4.386 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.25 0.33 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 1.789 12.319 0.000) 12.448 1.694 ( 2.028 2.126 0.000) 2.939 1.784 ( 0.371 7.670 0.000) 7.679 1.790 ( 0.710 12.693 0.000) 12.713 1.875 ( -1.382 7.590 0.000) 7.715 2.068 ( 3.468 3.256 0.000) 4.757 2.095 ( -4.298 4.659 0.000) 6.339 2.164 ( 0.629 5.903 0.000) 5.937 2.196 ( 2.751 4.429 0.000) 5.214 2.217 ( -0.036 -2.302 0.000) 2.302 2.251 ( -2.409 -2.268 0.000) 3.308 2.293 ( 3.194 0.642 0.000) 3.258 2.365 ( 1.890 2.344 0.000) 3.011 2.476 ( -6.337 2.512 0.000) 6.816 2.487 ( -1.224 -5.228 0.000) 5.369 2.582 ( -2.210 -0.502 0.000) 2.266 2.663 ( 2.636 -0.243 0.000) 2.647 2.701 ( -0.262 2.850 0.000) 2.862 2.804 ( 0.812 -0.382 0.000) 0.898 2.846 ( -0.759 3.191 0.000) 3.280 2.942 ( 0.493 0.260 0.000) 0.558 3.034 ( 2.453 10.839 0.000) 11.113 3.043 ( -2.260 9.054 0.000) 9.332 3.092 ( 1.755 0.733 0.000) 1.902 3.472 ( -1.963 3.924 0.000) 4.388 3.483 ( -2.246 5.674 0.000) 6.102 3.508 ( 0.764 2.381 0.000) 2.501 3.540 ( 0.897 6.181 0.000) 6.246 3.586 ( -1.979 6.222 0.000) 6.529 3.621 ( -1.893 6.925 0.000) 7.179 3.678 ( 3.997 7.921 0.000) 8.872 3.713 ( 1.218 8.412 0.000) 8.500 3.786 ( 0.662 7.825 0.000) 7.853 3.870 ( -2.003 13.360 0.000) 13.510 3.981 ( 2.171 9.456 0.000) 9.702 4.088 ( -1.828 8.892 0.000) 9.078 5.052 ( -0.114 3.122 0.000) 3.124 5.079 ( -1.361 1.992 0.000) 2.412 5.185 ( 2.203 2.845 0.000) 3.598 5.280 ( -1.213 2.362 0.000) 2.656 5.350 ( 1.078 0.410 0.000) 1.153 5.379 ( -0.143 -0.392 0.000) 0.417 5.412 ( 1.341 0.644 0.000) 1.487 5.479 ( 0.301 2.327 0.000) 2.346 5.494 ( -1.984 3.225 0.000) 3.786 5.517 ( -0.966 0.256 0.000) 0.999 5.602 ( -0.791 -1.800 0.000) 1.966 5.662 ( -4.052 -3.402 0.000) 5.291 5.840 ( 0.960 -2.189 0.000) 2.391 5.940 ( -2.783 -0.546 0.000) 2.836 5.999 ( 2.187 -0.388 0.000) 2.221 6.008 ( 1.959 0.668 0.000) 2.070 6.181 ( 6.482 0.785 0.000) 6.530 6.388 ( 2.362 -2.917 0.000) 3.753 6.457 ( -4.760 -1.299 0.000) 4.934 6.498 ( -2.000 -1.482 0.000) 2.489 6.776 ( 2.318 2.686 0.000) 3.548 6.790 ( 0.920 1.986 0.000) 2.189 6.860 ( 2.406 0.561 0.000) 2.470 6.943 ( -0.905 -0.682 0.000) 1.133 7.142 ( 2.897 2.448 0.000) 3.793 7.295 ( 3.117 -3.456 0.000) 4.654 7.349 ( -3.982 2.383 0.000) 4.640 7.634 ( -11.470 -5.079 0.000) 12.544 8.512 ( 1.997 -2.266 0.000) 3.021 8.537 ( -0.251 -0.578 0.000) 0.630 8.568 ( 5.053 -3.965 0.000) 6.423 8.688 ( -0.454 -3.869 0.000) 3.896 8.961 ( -0.095 -1.930 0.000) 1.932 9.009 ( -0.743 -2.877 0.000) 2.972 9.031 ( 1.572 -3.289 0.000) 3.646 9.090 ( -1.079 -4.370 0.000) 4.501 ======================= Grid point 22 (15/63) ======================= q-point: (-0.50 0.33 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( -1.460 7.025 0.000) 7.175 1.712 ( 1.460 7.025 0.000) 7.175 1.776 ( -0.703 7.868 0.000) 7.899 1.776 ( 0.703 7.868 0.000) 7.899 1.950 ( -6.097 9.155 0.000) 10.999 1.950 ( 6.097 9.155 0.000) 10.999 2.164 ( -1.429 5.582 0.000) 5.762 2.164 ( 1.429 5.582 0.000) 5.762 2.210 ( -0.498 -5.055 0.000) 5.079 2.210 ( 0.498 -5.055 0.000) 5.079 2.302 ( -5.832 4.480 0.000) 7.354 2.302 ( 5.832 4.480 0.000) 7.354 2.373 ( -0.044 1.916 0.000) 1.917 2.373 ( 0.044 1.916 0.000) 1.917 2.514 ( -3.352 -3.593 0.000) 4.914 2.514 ( 3.352 -3.593 0.000) 4.914 2.697 ( -0.577 0.232 0.000) 0.622 2.697 ( 0.577 0.232 0.000) 0.622 2.826 ( -1.143 0.948 0.000) 1.485 2.826 ( 1.143 0.948 0.000) 1.485 2.973 ( -2.745 3.909 0.000) 4.776 2.973 ( 2.745 3.909 0.000) 4.776 3.099 ( -1.801 6.639 0.000) 6.879 3.099 ( 1.801 6.639 0.000) 6.879 3.447 ( -0.382 6.935 0.000) 6.945 3.447 ( 0.382 6.935 0.000) 6.945 3.542 ( -2.090 4.622 0.000) 5.073 3.542 ( 2.090 4.622 0.000) 5.073 3.572 ( -2.151 6.964 0.000) 7.289 3.572 ( 2.151 6.964 0.000) 7.289 3.731 ( -0.394 7.607 0.000) 7.617 3.731 ( 0.394 7.607 0.000) 7.617 3.817 ( -2.556 9.923 0.000) 10.247 3.817 ( 2.556 9.923 0.000) 10.247 4.037 ( -2.844 9.358 0.000) 9.781 4.037 ( 2.844 9.358 0.000) 9.781 5.056 ( -0.628 2.460 0.000) 2.539 5.056 ( 0.628 2.460 0.000) 2.539 5.238 ( -2.588 2.368 0.000) 3.508 5.238 ( 2.588 2.368 0.000) 3.508 5.372 ( -0.747 -0.286 0.000) 0.799 5.372 ( 0.747 -0.286 0.000) 0.799 5.444 ( -1.777 1.382 0.000) 2.251 5.444 ( 1.777 1.382 0.000) 2.251 5.499 ( -0.718 2.619 0.000) 2.716 5.499 ( 0.718 2.619 0.000) 2.716 5.600 ( -1.234 -2.050 0.000) 2.393 5.600 ( 1.234 -2.050 0.000) 2.393 5.880 ( -2.640 -1.614 0.000) 3.094 5.880 ( 2.640 -1.614 0.000) 3.094 6.029 ( -0.272 -0.524 0.000) 0.590 6.029 ( 0.272 -0.524 0.000) 0.590 6.329 ( -7.049 0.290 0.000) 7.055 6.329 ( 7.049 0.290 0.000) 7.055 6.446 ( -2.842 -1.861 0.000) 3.397 6.446 ( 2.842 -1.861 0.000) 3.397 6.804 ( -0.009 2.076 0.000) 2.076 6.804 ( 0.009 2.076 0.000) 2.076 6.911 ( -2.154 -1.052 0.000) 2.397 6.911 ( 2.154 -1.052 0.000) 2.397 7.239 ( -5.885 2.276 0.000) 6.310 7.239 ( 5.885 2.276 0.000) 6.310 7.411 ( -8.422 -2.655 0.000) 8.830 7.411 ( 8.422 -2.655 0.000) 8.830 8.533 ( -0.327 -1.536 0.000) 1.570 8.533 ( 0.327 -1.536 0.000) 1.570 8.657 ( -2.768 -4.487 0.000) 5.272 8.657 ( 2.768 -4.487 0.000) 5.272 8.983 ( -1.625 -2.425 0.000) 2.919 8.983 ( 1.625 -2.425 0.000) 2.919 9.061 ( -1.444 -3.898 0.000) 4.157 9.061 ( 1.444 -3.898 0.000) 4.157 ======================= Grid point 25 (16/63) ======================= q-point: ( 0.00 0.42 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 0.000 5.003 0.000) 5.003 1.866 ( 0.000 6.175 0.000) 6.175 1.958 ( 0.000 10.621 0.000) 10.621 1.973 ( 0.000 -2.770 0.000) 2.770 2.004 ( 0.000 -0.985 0.000) 0.985 2.044 ( 0.000 10.967 0.000) 10.967 2.156 ( 0.000 1.107 0.000) 1.107 2.209 ( 0.000 -0.331 0.000) 0.331 2.212 ( 0.000 1.857 0.000) 1.857 2.244 ( 0.000 -0.185 0.000) 0.185 2.270 ( 0.000 3.514 0.000) 3.514 2.299 ( 0.000 -0.954 0.000) 0.954 2.350 ( 0.000 -2.576 0.000) 2.576 2.373 ( 0.000 -3.594 0.000) 3.594 2.580 ( 0.000 -0.074 0.000) 0.074 2.587 ( 0.000 -0.166 0.000) 0.166 2.658 ( 0.000 1.767 0.000) 1.767 2.768 ( 0.000 1.247 0.000) 1.247 2.772 ( 0.000 -0.558 0.000) 0.558 2.808 ( 0.000 -5.118 0.000) 5.118 2.931 ( 0.000 1.507 0.000) 1.507 3.050 ( 0.000 -2.125 0.000) 2.125 3.243 ( 0.000 8.357 0.000) 8.357 3.246 ( 0.000 6.481 0.000) 6.481 3.505 ( 0.000 0.149 0.000) 0.149 3.512 ( 0.000 -0.516 0.000) 0.516 3.599 ( 0.000 5.912 0.000) 5.912 3.657 ( 0.000 7.505 0.000) 7.505 3.741 ( 0.000 4.589 0.000) 4.589 3.748 ( 0.000 4.379 0.000) 4.379 3.784 ( 0.000 0.126 0.000) 0.126 3.852 ( 0.000 0.002 0.000) 0.002 3.872 ( 0.000 12.330 0.000) 12.330 4.084 ( 0.000 2.898 0.000) 2.898 4.161 ( 0.000 10.190 0.000) 10.190 4.241 ( 0.000 4.670 0.000) 4.670 5.135 ( 0.000 4.459 0.000) 4.459 5.148 ( 0.000 3.065 0.000) 3.065 5.217 ( 0.000 2.158 0.000) 2.158 5.297 ( 0.000 -2.461 0.000) 2.461 5.355 ( 0.000 -2.519 0.000) 2.519 5.364 ( 0.000 2.904 0.000) 2.904 5.368 ( 0.000 -1.728 0.000) 1.728 5.487 ( 0.000 -1.479 0.000) 1.479 5.511 ( 0.000 -0.279 0.000) 0.279 5.568 ( 0.000 -2.479 0.000) 2.479 5.569 ( 0.000 1.646 0.000) 1.646 5.635 ( 0.000 -2.800 0.000) 2.800 5.822 ( 0.000 1.667 0.000) 1.667 5.947 ( 0.000 -2.465 0.000) 2.465 6.011 ( 0.000 1.888 0.000) 1.888 6.023 ( 0.000 1.860 0.000) 1.860 6.138 ( 0.000 3.453 0.000) 3.453 6.290 ( 0.000 -3.601 0.000) 3.601 6.482 ( 0.000 -0.527 0.000) 0.527 6.494 ( 0.000 -0.971 0.000) 0.971 6.815 ( 0.000 4.138 0.000) 4.138 6.834 ( 0.000 3.141 0.000) 3.141 6.886 ( 0.000 2.141 0.000) 2.141 6.935 ( 0.000 -1.391 0.000) 1.391 7.136 ( 0.000 -0.050 0.000) 0.050 7.180 ( 0.000 -3.792 0.000) 3.792 7.431 ( 0.000 1.881 0.000) 1.881 7.621 ( 0.000 -7.785 0.000) 7.785 8.437 ( 0.000 -0.246 0.000) 0.246 8.476 ( 0.000 -1.928 0.000) 1.928 8.549 ( 0.000 0.812 0.000) 0.812 8.622 ( 0.000 -2.927 0.000) 2.927 8.944 ( 0.000 -1.125 0.000) 1.125 8.955 ( 0.000 -1.698 0.000) 1.698 8.975 ( 0.000 -1.020 0.000) 1.020 9.024 ( 0.000 -3.213 0.000) 3.213 ======================= Grid point 26 (17/63) ======================= q-point: ( 0.25 0.42 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 2.112 4.202 0.000) 4.703 1.853 ( -1.738 6.136 0.000) 6.378 1.939 ( -0.164 7.140 0.000) 7.142 1.958 ( -1.547 0.952 0.000) 1.817 2.042 ( 0.967 7.825 0.000) 7.884 2.068 ( 3.095 -2.097 0.000) 3.738 2.131 ( -0.894 0.882 0.000) 1.256 2.186 ( -0.459 -0.875 0.000) 0.988 2.202 ( -3.382 4.122 0.000) 5.332 2.256 ( 1.337 1.204 0.000) 1.799 2.295 ( 0.293 -2.637 0.000) 2.654 2.306 ( 2.953 3.013 0.000) 4.219 2.363 ( 0.602 -4.917 0.000) 4.954 2.400 ( 2.798 0.793 0.000) 2.908 2.525 ( -3.575 2.500 0.000) 4.362 2.579 ( -2.969 0.522 0.000) 3.015 2.668 ( 0.943 0.981 0.000) 1.361 2.736 ( -2.042 0.838 0.000) 2.207 2.778 ( 0.689 -1.590 0.000) 1.733 2.807 ( -0.128 -4.437 0.000) 4.439 2.970 ( 3.161 2.182 0.000) 3.841 3.077 ( 2.664 -2.059 0.000) 3.367 3.177 ( -5.403 5.306 0.000) 7.572 3.218 ( -2.414 4.575 0.000) 5.173 3.529 ( 1.506 2.501 0.000) 2.919 3.549 ( 3.273 1.631 0.000) 3.657 3.590 ( -0.827 5.769 0.000) 5.828 3.674 ( 1.448 6.903 0.000) 7.053 3.690 ( -3.184 3.207 0.000) 4.519 3.742 ( -0.945 4.757 0.000) 4.850 3.817 ( 1.734 1.655 0.000) 2.397 3.842 ( -0.074 2.225 0.000) 2.226 3.928 ( 4.130 9.876 0.000) 10.705 4.111 ( 2.456 3.214 0.000) 4.045 4.123 ( -3.507 10.366 0.000) 10.943 4.223 ( -1.729 4.470 0.000) 4.793 5.128 ( -0.472 4.390 0.000) 4.415 5.134 ( -0.923 3.461 0.000) 3.582 5.232 ( 1.193 1.198 0.000) 1.691 5.288 ( -0.845 -2.105 0.000) 2.268 5.352 ( 0.317 -1.514 0.000) 1.547 5.368 ( 0.180 2.217 0.000) 2.224 5.394 ( 1.833 -1.956 0.000) 2.681 5.480 ( -1.112 -1.794 0.000) 2.111 5.515 ( 0.393 -0.050 0.000) 0.396 5.543 ( -1.420 1.647 0.000) 2.174 5.561 ( -0.562 -2.058 0.000) 2.134 5.600 ( -2.749 -2.240 0.000) 3.546 5.840 ( 1.788 2.104 0.000) 2.761 5.965 ( -3.309 2.462 0.000) 4.124 5.971 ( 1.934 -2.535 0.000) 3.188 6.023 ( -0.090 0.350 0.000) 0.362 6.219 ( 6.095 2.667 0.000) 6.653 6.331 ( 3.488 -2.783 0.000) 4.463 6.447 ( -3.301 0.137 0.000) 3.303 6.474 ( -2.012 -0.995 0.000) 2.244 6.839 ( 1.791 3.338 0.000) 3.788 6.840 ( 0.591 2.886 0.000) 2.945 6.885 ( 0.037 1.437 0.000) 1.437 6.927 ( -0.754 -1.082 0.000) 1.319 7.163 ( 2.919 0.105 0.000) 2.921 7.224 ( 4.014 -3.505 0.000) 5.329 7.379 ( -4.615 1.232 0.000) 4.777 7.521 ( -8.211 -5.835 0.000) 10.073 8.480 ( 2.467 -0.886 0.000) 2.621 8.507 ( 3.245 -2.238 0.000) 3.942 8.538 ( -0.848 0.715 0.000) 1.110 8.617 ( -0.745 -3.152 0.000) 3.239 8.937 ( 0.131 -0.509 0.000) 0.525 8.970 ( -0.534 -0.971 0.000) 1.108 8.974 ( 1.083 -2.292 0.000) 2.535 9.015 ( -0.820 -3.048 0.000) 3.156 ======================= Grid point 27 (18/63) ======================= q-point: (-0.50 0.42 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( -2.782 4.022 0.000) 4.890 1.802 ( 2.782 4.022 0.000) 4.890 1.938 ( -0.087 5.926 0.000) 5.926 1.938 ( 0.087 5.926 0.000) 5.926 2.076 ( -1.402 -2.224 0.000) 2.630 2.076 ( 1.402 -2.224 0.000) 2.630 2.137 ( -1.861 5.134 0.000) 5.461 2.137 ( 1.861 5.134 0.000) 5.461 2.230 ( -2.830 0.493 0.000) 2.872 2.230 ( 2.830 0.493 0.000) 2.872 2.323 ( -1.274 -4.117 0.000) 4.310 2.323 ( 1.274 -4.117 0.000) 4.310 2.427 ( -5.309 4.223 0.000) 6.783 2.427 ( 5.309 4.223 0.000) 6.783 2.485 ( -4.957 1.122 0.000) 5.082 2.485 ( 4.957 1.122 0.000) 5.082 2.695 ( -1.671 0.236 0.000) 1.688 2.695 ( 1.671 0.236 0.000) 1.688 2.799 ( -0.801 -2.971 0.000) 3.077 2.799 ( 0.801 -2.971 0.000) 3.077 3.057 ( -5.334 3.912 0.000) 6.615 3.057 ( 5.334 3.912 0.000) 6.615 3.151 ( -3.809 -0.214 0.000) 3.815 3.151 ( 3.809 -0.214 0.000) 3.815 3.564 ( -1.611 5.196 0.000) 5.440 3.564 ( 1.611 5.196 0.000) 5.440 3.621 ( -3.402 2.699 0.000) 4.342 3.621 ( 3.402 2.699 0.000) 4.342 3.711 ( -1.876 5.996 0.000) 6.283 3.711 ( 1.876 5.996 0.000) 6.283 3.840 ( -0.451 1.695 0.000) 1.754 3.840 ( 0.451 1.695 0.000) 1.754 4.028 ( -5.091 10.400 0.000) 11.579 4.028 ( 5.091 10.400 0.000) 11.579 4.172 ( -2.977 3.904 0.000) 4.910 4.172 ( 2.977 3.904 0.000) 4.910 5.122 ( -0.068 4.029 0.000) 4.029 5.122 ( 0.068 4.029 0.000) 4.029 5.262 ( -1.543 -0.731 0.000) 1.707 5.262 ( 1.543 -0.731 0.000) 1.707 5.364 ( -0.565 0.367 0.000) 0.674 5.364 ( 0.565 0.367 0.000) 0.674 5.438 ( -2.310 -1.605 0.000) 2.813 5.438 ( 2.310 -1.605 0.000) 2.813 5.530 ( -0.699 0.573 0.000) 0.904 5.530 ( 0.699 0.573 0.000) 0.904 5.555 ( -0.635 -1.773 0.000) 1.883 5.555 ( 0.635 -1.772 0.000) 1.883 5.894 ( -3.198 2.609 0.000) 4.127 5.894 ( 3.198 2.609 0.000) 4.127 6.009 ( -1.390 -1.713 0.000) 2.206 6.009 ( 1.390 -1.713 0.000) 2.206 6.349 ( -5.802 1.512 0.000) 5.995 6.349 ( 5.802 1.512 0.000) 5.995 6.412 ( -3.770 -1.573 0.000) 4.085 6.412 ( 3.770 -1.573 0.000) 4.085 6.854 ( -0.450 2.617 0.000) 2.656 6.854 ( 0.450 2.617 0.000) 2.656 6.903 ( -1.491 -0.059 0.000) 1.492 6.903 ( 1.491 -0.059 0.000) 1.492 7.261 ( -5.961 0.436 0.000) 5.977 7.261 ( 5.961 0.436 0.000) 5.977 7.344 ( -7.511 -3.720 0.000) 8.382 7.344 ( 7.511 -3.720 0.000) 8.382 8.517 ( -1.264 -0.023 0.000) 1.264 8.517 ( 1.264 -0.023 0.000) 1.264 8.580 ( -2.891 -3.175 0.000) 4.294 8.580 ( 2.891 -3.175 0.000) 4.294 8.952 ( -1.056 -0.674 0.000) 1.253 8.952 ( 1.056 -0.674 0.000) 1.253 8.995 ( -0.949 -2.670 0.000) 2.834 8.995 ( 0.949 -2.670 0.000) 2.834 ======================= Grid point 30 (19/63) ======================= q-point: ( 0.00 -0.50 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 0.000 -7.241 0.000) 7.241 1.852 ( 0.000 7.241 0.000) 7.241 1.959 ( 0.000 -3.529 0.000) 3.529 1.959 ( 0.000 3.529 0.000) 3.529 2.134 ( 0.000 -6.686 0.000) 6.686 2.134 ( 0.000 6.686 0.000) 6.686 2.205 ( 0.000 -2.645 0.000) 2.645 2.205 ( 0.000 2.645 0.000) 2.645 2.223 ( 0.000 -6.107 0.000) 6.107 2.223 ( 0.000 6.108 0.000) 6.108 2.264 ( 0.000 -2.577 0.000) 2.577 2.264 ( 0.000 2.577 0.000) 2.577 2.346 ( 0.000 -2.823 0.000) 2.823 2.346 ( 0.000 2.823 0.000) 2.823 2.581 ( 0.000 -0.227 0.000) 0.227 2.581 ( 0.000 0.227 0.000) 0.227 2.710 ( 0.000 -3.933 0.000) 3.933 2.710 ( 0.000 3.933 0.000) 3.933 2.772 ( 0.000 -0.355 0.000) 0.355 2.772 ( 0.000 0.355 0.000) 0.355 2.989 ( 0.000 -3.611 0.000) 3.611 2.989 ( 0.000 3.611 0.000) 3.611 3.318 ( 0.000 -0.385 0.000) 0.385 3.318 ( 0.000 0.385 0.000) 0.385 3.507 ( 0.000 -0.090 0.000) 0.090 3.507 ( 0.000 0.090 0.000) 0.090 3.721 ( 0.000 -5.484 0.000) 5.484 3.721 ( 0.000 5.484 0.000) 5.484 3.791 ( 0.000 -0.277 0.000) 0.277 3.791 ( 0.000 0.277 0.000) 0.277 3.792 ( 0.000 -5.453 0.000) 5.453 3.792 ( 0.000 5.453 0.000) 5.453 4.058 ( 0.000 -5.572 0.000) 5.572 4.058 ( 0.000 5.572 0.000) 5.572 4.278 ( 0.000 -1.574 0.000) 1.574 4.278 ( 0.000 1.574 0.000) 1.574 5.212 ( 0.000 -2.718 0.000) 2.718 5.212 ( 0.000 2.718 0.000) 2.718 5.225 ( 0.000 -4.336 0.000) 4.336 5.225 ( 0.000 4.336 0.000) 4.336 5.335 ( 0.000 -1.020 0.000) 1.020 5.335 ( 0.000 1.020 0.000) 1.020 5.431 ( 0.000 -3.493 0.000) 3.493 5.431 ( 0.000 3.493 0.000) 3.493 5.525 ( 0.000 -1.595 0.000) 1.595 5.525 ( 0.000 1.595 0.000) 1.595 5.598 ( 0.000 -1.401 0.000) 1.401 5.598 ( 0.000 1.401 0.000) 1.401 5.881 ( 0.000 -3.660 0.000) 3.660 5.881 ( 0.000 3.660 0.000) 3.660 6.037 ( 0.000 -0.435 0.000) 0.435 6.037 ( 0.000 0.435 0.000) 0.435 6.215 ( 0.000 -3.930 0.000) 3.930 6.215 ( 0.000 3.930 0.000) 3.930 6.481 ( 0.000 -0.356 0.000) 0.356 6.481 ( 0.000 0.356 0.000) 0.356 6.888 ( 0.000 -2.287 0.000) 2.287 6.888 ( 0.000 2.287 0.000) 2.287 6.894 ( 0.000 -2.674 0.000) 2.674 6.894 ( 0.000 2.674 0.000) 2.674 7.133 ( 0.000 -0.581 0.000) 0.581 7.133 ( 0.000 0.581 0.000) 0.581 7.493 ( 0.000 -4.743 0.000) 4.743 7.493 ( 0.000 4.743 0.000) 4.743 8.445 ( 0.000 -1.030 0.000) 1.030 8.445 ( 0.000 1.030 0.000) 1.030 8.575 ( 0.000 -1.820 0.000) 1.820 8.575 ( 0.000 1.820 0.000) 1.820 8.935 ( 0.000 -0.239 0.000) 0.239 8.935 ( 0.000 0.240 0.000) 0.240 8.978 ( 0.000 -1.290 0.000) 1.290 8.978 ( 0.000 1.290 0.000) 1.290 ======================= Grid point 32 (20/63) ======================= q-point: ( 0.25 -0.50 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( 0.943 -6.707 0.000) 6.773 1.861 ( 0.943 6.707 0.000) 6.773 1.954 ( -1.549 -4.200 0.000) 4.476 1.954 ( -1.549 4.200 0.000) 4.476 2.115 ( 0.228 -5.753 0.000) 5.757 2.115 ( 0.228 5.753 0.000) 5.757 2.188 ( -1.573 -6.363 0.000) 6.554 2.188 ( -1.573 6.363 0.000) 6.554 2.225 ( 0.518 -3.939 0.000) 3.973 2.225 ( 0.518 3.939 0.000) 3.973 2.269 ( -0.645 -2.441 0.000) 2.525 2.269 ( -0.645 2.441 0.000) 2.525 2.388 ( 4.070 -2.064 0.000) 4.563 2.388 ( 4.070 2.064 0.000) 4.563 2.572 ( -1.862 -1.620 0.000) 2.468 2.572 ( -1.862 1.620 0.000) 2.468 2.715 ( 0.469 -3.918 0.000) 3.945 2.715 ( 0.469 3.918 0.000) 3.946 2.752 ( -1.330 -0.968 0.000) 1.645 2.752 ( -1.330 0.968 0.000) 1.645 3.023 ( 3.301 -2.977 0.000) 4.445 3.023 ( 3.301 2.977 0.000) 4.445 3.244 ( -5.584 -1.303 0.000) 5.734 3.244 ( -5.584 1.303 0.000) 5.734 3.563 ( 3.826 -0.506 0.000) 3.860 3.563 ( 3.826 0.506 0.000) 3.860 3.692 ( -2.252 -3.260 0.000) 3.962 3.692 ( -2.252 3.260 0.000) 3.962 3.798 ( 0.524 -5.029 0.000) 5.056 3.798 ( 0.524 5.029 0.000) 5.056 3.806 ( 0.725 -1.899 0.000) 2.033 3.806 ( 0.725 1.899 0.000) 2.033 4.095 ( 3.249 -5.025 0.000) 5.984 4.095 ( 3.249 5.025 0.000) 5.984 4.250 ( -2.591 -2.255 0.000) 3.435 4.250 ( -2.591 2.255 0.000) 3.435 5.206 ( -0.315 -3.308 0.000) 3.323 5.206 ( -0.315 3.308 0.000) 3.323 5.219 ( -0.551 -4.363 0.000) 4.397 5.219 ( -0.551 4.363 0.000) 4.397 5.354 ( 1.689 -1.636 0.000) 2.352 5.354 ( 1.689 1.636 0.000) 2.352 5.425 ( -0.707 -3.180 0.000) 3.257 5.425 ( -0.707 3.180 0.000) 3.257 5.527 ( 0.153 -1.277 0.000) 1.286 5.527 ( 0.153 1.277 0.000) 1.286 5.569 ( -2.116 -1.172 0.000) 2.420 5.569 ( -2.116 1.172 0.000) 2.420 5.905 ( 2.083 -3.739 0.000) 4.280 5.905 ( 2.083 3.739 0.000) 4.280 6.011 ( -2.134 -1.656 0.000) 2.701 6.011 ( -2.134 1.656 0.000) 2.701 6.276 ( 4.830 -2.813 0.000) 5.589 6.276 ( 4.830 2.813 0.000) 5.589 6.457 ( -2.409 -0.742 0.000) 2.521 6.457 ( -2.409 0.742 0.000) 2.521 6.891 ( 0.232 -1.302 0.000) 1.322 6.891 ( 0.232 1.302 0.000) 1.322 6.894 ( 0.017 -2.270 0.000) 2.270 6.894 ( 0.017 2.270 0.000) 2.270 7.171 ( 3.653 -1.365 0.000) 3.900 7.171 ( 3.653 1.365 0.000) 3.900 7.423 ( -5.989 -3.556 0.000) 6.966 7.423 ( -5.989 3.556 0.000) 6.966 8.478 ( 2.617 -0.682 0.000) 2.704 8.478 ( 2.617 0.682 0.000) 2.704 8.565 ( -0.947 -2.020 0.000) 2.230 8.565 ( -0.947 2.020 0.000) 2.230 8.941 ( 0.572 -0.966 0.000) 1.123 8.941 ( 0.572 0.966 0.000) 1.123 8.972 ( -0.558 -1.179 0.000) 1.305 8.972 ( -0.558 1.179 0.000) 1.305 ======================= Grid point 34 (21/63) ======================= q-point: (-0.50 -0.50 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( -2.709 -5.577 0.000) 6.200 1.899 ( 2.709 -5.577 0.000) 6.200 1.899 ( -2.709 5.577 0.000) 6.200 1.899 ( 2.709 5.577 0.000) 6.200 2.150 ( -2.092 -6.876 0.000) 7.187 2.150 ( 2.092 -6.876 0.000) 7.187 2.150 ( -2.092 6.876 0.000) 7.187 2.150 ( 2.092 6.876 0.000) 7.187 2.244 ( -1.274 -3.825 0.000) 4.031 2.244 ( 1.274 -3.825 0.000) 4.031 2.244 ( -1.274 3.825 0.000) 4.031 2.244 ( 1.274 3.825 0.000) 4.031 2.491 ( -5.150 -1.491 0.000) 5.361 2.491 ( -5.150 1.491 0.000) 5.361 2.491 ( 5.150 -1.491 0.000) 5.361 2.491 ( 5.150 1.491 0.000) 5.361 2.730 ( -0.882 -3.236 0.000) 3.354 2.730 ( 0.882 -3.236 0.000) 3.354 2.730 ( -0.882 3.236 0.000) 3.354 2.730 ( 0.882 3.236 0.000) 3.354 3.121 ( -5.717 -2.446 0.000) 6.218 3.121 ( -5.717 2.446 0.000) 6.218 3.121 ( 5.717 -2.446 0.000) 6.218 3.121 ( 5.717 2.446 0.000) 6.218 3.636 ( -3.073 -1.447 0.000) 3.397 3.636 ( -3.073 1.447 0.000) 3.397 3.636 ( 3.073 -1.447 0.000) 3.397 3.636 ( 3.073 1.447 0.000) 3.397 3.809 ( -0.349 -3.854 0.000) 3.870 3.809 ( 0.349 -3.854 0.000) 3.870 3.809 ( -0.349 3.854 0.000) 3.870 3.809 ( 0.349 3.854 0.000) 3.870 4.177 ( -4.132 -3.722 0.000) 5.561 4.177 ( 4.132 -3.722 0.000) 5.561 4.177 ( -4.132 3.722 0.000) 5.561 4.177 ( 4.132 3.722 0.000) 5.561 5.207 ( -0.398 -4.054 0.000) 4.074 5.207 ( 0.398 -4.054 0.000) 4.074 5.207 ( -0.398 4.054 0.000) 4.074 5.207 ( 0.398 4.054 0.000) 4.074 5.396 ( -1.999 -2.258 0.000) 3.016 5.396 ( 1.999 -2.258 0.000) 3.016 5.396 ( -1.999 2.259 0.000) 3.016 5.396 ( 1.999 2.258 0.000) 3.016 5.535 ( -0.894 -0.360 0.000) 0.964 5.535 ( -0.894 0.361 0.000) 0.964 5.535 ( 0.894 -0.360 0.000) 0.964 5.535 ( 0.894 0.360 0.000) 0.964 5.958 ( -2.759 -3.240 0.000) 4.256 5.958 ( 2.759 -3.240 0.000) 4.256 5.958 ( -2.759 3.241 0.000) 4.256 5.958 ( 2.759 3.240 0.000) 4.256 6.381 ( -4.674 -1.573 0.000) 4.931 6.381 ( -4.674 1.573 0.000) 4.931 6.381 ( 4.674 -1.573 0.000) 4.931 6.381 ( 4.674 1.573 0.000) 4.931 6.894 ( -0.052 -1.165 0.000) 1.167 6.894 ( 0.052 -1.165 0.000) 1.167 6.894 ( -0.052 1.165 0.000) 1.167 6.894 ( 0.052 1.165 0.000) 1.167 7.282 ( -6.617 -2.112 0.000) 6.946 7.282 ( -6.617 2.112 0.000) 6.946 7.282 ( 6.617 -2.112 0.000) 6.946 7.282 ( 6.617 2.112 0.000) 6.946 8.532 ( -2.230 -1.601 0.000) 2.745 8.532 ( 2.230 -1.601 0.000) 2.745 8.532 ( -2.230 1.601 0.000) 2.745 8.532 ( 2.230 1.601 0.000) 2.745 8.957 ( -0.805 -1.112 0.000) 1.373 8.957 ( 0.805 -1.112 0.000) 1.373 8.957 ( -0.805 1.112 0.000) 1.373 8.957 ( 0.805 1.112 0.000) 1.373 ======================= Grid point 65 (22/63) ======================= q-point: ( 0.00 0.00 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 0.000 0.000 22.583) 22.583 0.487 ( 0.000 0.000 24.272) 24.272 0.848 ( 0.000 0.000 41.620) 41.620 1.212 ( 0.000 0.000 -12.493) 12.493 1.417 ( 0.000 0.000 -21.386) 21.386 1.659 ( 0.000 0.000 2.791) 2.791 1.739 ( 0.000 0.000 0.191) 0.191 1.791 ( 0.000 0.000 3.576) 3.576 1.840 ( 0.000 0.000 -2.090) 2.090 1.891 ( 0.000 0.000 -0.492) 0.492 1.935 ( 0.000 0.000 -2.703) 2.703 2.035 ( 0.000 0.000 -2.353) 2.353 2.088 ( 0.000 0.000 -2.353) 2.353 2.156 ( 0.000 0.000 13.593) 13.593 2.271 ( 0.000 0.000 0.367) 0.367 2.280 ( 0.000 0.000 -0.115) 0.115 2.350 ( 0.000 0.000 -26.055) 26.055 2.534 ( 0.000 0.000 -7.501) 7.501 2.591 ( 0.000 0.000 4.142) 4.142 2.636 ( 0.000 0.000 3.668) 3.668 2.694 ( 0.000 0.000 4.075) 4.075 2.763 ( 0.000 0.000 -2.168) 2.168 2.815 ( 0.000 0.000 -3.335) 3.335 2.841 ( 0.000 0.000 -2.060) 2.060 2.901 ( 0.000 0.000 2.527) 2.527 3.031 ( 0.000 0.000 -1.807) 1.807 3.176 ( 0.000 0.000 0.573) 0.573 3.263 ( 0.000 0.000 2.868) 2.868 3.267 ( 0.000 0.000 -0.295) 0.295 3.388 ( 0.000 0.000 -2.748) 2.748 3.525 ( 0.000 0.000 9.095) 9.095 3.555 ( 0.000 0.000 0.900) 0.900 3.651 ( 0.000 0.000 1.499) 1.499 3.694 ( 0.000 0.000 -1.325) 1.325 3.777 ( 0.000 0.000 7.000) 7.000 4.181 ( 0.000 0.000 -6.090) 6.090 4.823 ( 0.000 0.000 1.267) 1.267 4.890 ( 0.000 0.000 0.992) 0.992 4.899 ( 0.000 0.000 -1.960) 1.960 4.944 ( 0.000 0.000 -1.116) 1.116 5.028 ( 0.000 0.000 1.631) 1.631 5.045 ( 0.000 0.000 1.970) 1.970 5.088 ( 0.000 0.000 1.007) 1.007 5.090 ( 0.000 0.000 -1.038) 1.038 5.136 ( 0.000 0.000 -0.907) 0.907 5.189 ( 0.000 0.000 -3.467) 3.467 5.297 ( 0.000 0.000 4.273) 4.273 5.542 ( 0.000 0.000 -5.637) 5.637 5.890 ( 0.000 0.000 1.048) 1.048 5.955 ( 0.000 0.000 -1.055) 1.055 6.120 ( 0.000 0.000 4.097) 4.097 6.291 ( 0.000 0.000 -3.344) 3.344 6.424 ( 0.000 0.000 0.373) 0.373 6.440 ( 0.000 0.000 0.126) 0.126 6.442 ( 0.000 0.000 -0.318) 0.318 6.446 ( 0.000 0.000 -0.079) 0.079 6.689 ( 0.000 0.000 -1.842) 1.842 6.755 ( 0.000 0.000 -3.385) 3.385 6.867 ( 0.000 0.000 3.644) 3.644 6.944 ( 0.000 0.000 5.058) 5.058 7.066 ( 0.000 0.000 -0.812) 0.812 7.146 ( 0.000 0.000 -0.311) 0.311 7.667 ( 0.000 0.000 1.042) 1.042 7.729 ( 0.000 0.000 -1.224) 1.224 8.628 ( 0.000 0.000 1.032) 1.032 8.673 ( 0.000 0.000 -0.564) 0.564 8.773 ( 0.000 0.000 1.068) 1.068 8.892 ( 0.000 0.000 -4.274) 4.274 9.233 ( 0.000 0.000 1.701) 1.701 9.239 ( 0.000 0.000 4.478) 4.478 9.396 ( 0.000 0.000 -0.551) 0.551 9.529 ( 0.000 0.000 -3.668) 3.668 ======================= Grid point 66 (23/63) ======================= q-point: ( 0.25 0.00 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 16.442 0.000 14.802) 22.123 0.708 ( 17.413 0.000 15.818) 23.524 1.221 ( 29.083 0.000 26.548) 39.377 1.278 ( 6.018 0.000 -11.039) 12.573 1.412 ( -15.966 0.000 4.650) 16.629 1.444 ( -0.401 0.000 -14.775) 14.781 1.533 ( -11.763 0.000 1.703) 11.885 1.644 ( -9.081 0.000 -4.406) 10.093 1.834 ( -8.355 0.000 -8.716) 12.074 2.000 ( 8.037 0.000 1.070) 8.108 2.054 ( 5.161 0.000 6.075) 7.971 2.065 ( 7.225 0.000 -1.735) 7.430 2.143 ( 3.942 0.000 0.610) 3.989 2.214 ( 2.560 0.000 5.632) 6.186 2.238 ( -2.908 0.000 0.699) 2.990 2.266 ( -1.773 0.000 -0.528) 1.850 2.304 ( -7.191 0.000 -8.518) 11.147 2.561 ( 6.649 0.000 -16.314) 17.617 2.624 ( -9.783 0.000 5.417) 11.183 2.641 ( 0.481 0.000 3.870) 3.899 2.681 ( -1.038 0.000 4.108) 4.237 2.739 ( 0.141 0.000 2.162) 2.167 2.820 ( 0.431 0.000 -3.122) 3.151 2.838 ( -0.287 0.000 -2.254) 2.272 2.841 ( -4.429 0.000 -4.772) 6.511 2.934 ( -6.515 0.000 -1.058) 6.600 3.006 ( -2.071 0.000 -2.812) 3.492 3.132 ( -8.104 0.000 -6.314) 10.273 3.335 ( 3.012 0.000 4.052) 5.049 3.464 ( -2.151 0.000 -3.988) 4.531 3.558 ( 0.147 0.000 5.824) 5.826 3.600 ( 6.050 0.000 6.459) 8.850 3.666 ( 2.756 0.000 -1.591) 3.182 3.699 ( 1.583 0.000 1.967) 2.525 3.822 ( 2.315 0.000 5.064) 5.568 4.001 ( -8.881 0.000 4.288) 9.862 4.836 ( 1.130 0.000 1.157) 1.617 4.883 ( -0.646 0.000 0.922) 1.126 4.906 ( 0.601 0.000 -1.780) 1.879 4.937 ( -0.641 0.000 -1.203) 1.363 5.037 ( 0.796 0.000 1.531) 1.726 5.073 ( -0.770 0.000 0.721) 1.055 5.079 ( 3.221 0.000 1.889) 3.734 5.106 ( 0.806 0.000 -0.589) 0.998 5.132 ( -0.348 0.000 -0.874) 0.940 5.226 ( -1.832 0.000 -2.286) 2.930 5.323 ( 4.171 0.000 0.606) 4.214 5.502 ( -3.472 0.000 -3.945) 5.255 5.982 ( 3.555 0.000 -0.998) 3.692 5.986 ( 4.827 0.000 -1.749) 5.134 6.093 ( -1.603 0.000 3.637) 3.974 6.245 ( -4.295 0.000 -2.687) 5.066 6.426 ( 0.151 0.000 0.348) 0.379 6.437 ( -0.281 0.000 0.148) 0.318 6.443 ( 0.081 0.000 -0.271) 0.283 6.446 ( -0.020 0.000 -0.135) 0.136 6.692 ( 0.405 0.000 -0.745) 0.848 6.742 ( -1.304 0.000 -2.660) 2.962 6.794 ( -1.415 0.000 6.531) 6.683 6.916 ( -2.927 0.000 1.638) 3.354 7.085 ( 3.157 0.000 4.577) 5.560 7.156 ( 0.561 0.000 1.236) 1.358 7.558 ( -3.790 0.000 0.802) 3.874 7.646 ( -6.197 0.000 -2.118) 6.549 8.661 ( 3.004 0.000 0.694) 3.083 8.694 ( 1.492 0.000 -0.114) 1.496 8.904 ( 1.680 0.000 -1.606) 2.325 8.992 ( 4.671 0.000 -5.607) 7.298 9.218 ( 0.769 0.000 2.148) 2.282 9.281 ( 1.139 0.000 1.105) 1.587 9.404 ( 1.717 0.000 -2.186) 2.780 9.516 ( -1.499 0.000 -4.661) 4.896 ======================= Grid point 67 (24/63) ======================= q-point: (-0.50 0.00 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -18.315 0.000 8.136) 20.041 1.048 ( 18.315 0.000 8.136) 20.041 1.110 ( -19.710 0.000 8.139) 21.325 1.110 ( 19.710 0.000 8.139) 21.325 1.445 ( -9.288 0.000 -7.796) 12.126 1.445 ( 9.288 0.000 -7.796) 12.126 1.612 ( -7.938 0.000 -9.721) 12.550 1.612 ( 7.938 0.000 -9.721) 12.550 1.900 ( -27.008 0.000 8.387) 28.280 1.900 ( 27.008 0.000 8.387) 28.280 2.141 ( -4.708 0.000 0.476) 4.732 2.141 ( 4.708 0.000 0.476) 4.732 2.200 ( -2.363 0.000 6.937) 7.328 2.200 ( 2.363 0.000 6.937) 7.328 2.202 ( -3.907 0.000 -0.710) 3.971 2.202 ( 3.907 0.000 -0.710) 3.971 2.286 ( -9.203 0.000 0.794) 9.237 2.286 ( 9.203 0.000 0.794) 9.237 2.658 ( -1.072 0.000 4.124) 4.261 2.658 ( 1.072 0.000 4.124) 4.261 2.749 ( -6.780 0.000 -9.899) 11.998 2.749 ( 6.780 0.000 -9.899) 11.998 2.830 ( -0.476 0.000 -2.690) 2.732 2.830 ( 0.476 0.000 -2.690) 2.732 2.840 ( -3.531 0.000 -2.496) 4.324 2.840 ( 3.531 0.000 -2.496) 4.324 2.991 ( -2.622 0.000 -8.629) 9.019 2.991 ( 2.622 0.000 -8.629) 9.019 3.396 ( -3.160 0.000 3.119) 4.440 3.396 ( 3.160 0.000 3.119) 4.440 3.603 ( -3.050 0.000 0.850) 3.166 3.603 ( 3.050 0.000 0.850) 3.166 3.734 ( -4.249 0.000 5.566) 7.003 3.734 ( 4.249 0.000 5.566) 7.003 3.871 ( -4.213 0.000 2.702) 5.005 3.871 ( 4.213 0.000 2.702) 5.005 4.863 ( -1.252 0.000 0.963) 1.580 4.863 ( 1.252 0.000 0.963) 1.580 4.921 ( -0.803 0.000 -1.450) 1.657 4.921 ( 0.803 0.000 -1.450) 1.657 5.056 ( -0.887 0.000 1.213) 1.502 5.056 ( 0.887 0.000 1.213) 1.502 5.122 ( -0.629 0.000 -0.779) 1.001 5.122 ( 0.629 0.000 -0.779) 1.001 5.158 ( -3.900 0.000 0.896) 4.002 5.158 ( 3.900 0.000 0.896) 4.002 5.416 ( -4.447 0.000 -1.376) 4.655 5.416 ( 4.447 0.000 -1.376) 4.655 6.032 ( -1.772 0.000 0.242) 1.788 6.032 ( 1.772 0.000 0.242) 1.788 6.134 ( -5.577 0.000 -1.239) 5.713 6.134 ( 5.577 0.000 -1.239) 5.713 6.430 ( -0.299 0.000 0.266) 0.400 6.430 ( 0.299 0.000 0.266) 0.400 6.445 ( -0.075 0.000 -0.227) 0.239 6.445 ( 0.075 0.000 -0.227) 0.239 6.711 ( -1.315 0.000 -0.770) 1.524 6.711 ( 1.315 0.000 -0.770) 1.524 6.836 ( -3.921 0.000 1.138) 4.082 6.836 ( 3.921 0.000 1.138) 4.082 7.149 ( -1.833 0.000 4.190) 4.573 7.149 ( 1.833 0.000 4.190) 4.573 7.543 ( -2.476 0.000 -2.155) 3.282 7.543 ( 2.476 0.000 -2.155) 3.282 8.705 ( -1.014 0.000 -0.810) 1.298 8.705 ( 1.014 0.000 -0.810) 1.298 8.969 ( -3.846 0.000 0.812) 3.931 8.969 ( 3.846 0.000 0.812) 3.931 9.259 ( -2.340 0.000 1.538) 2.800 9.259 ( 2.340 0.000 1.538) 2.800 9.465 ( -3.158 0.000 -4.770) 5.721 9.465 ( 3.158 0.000 -4.770) 5.721 ======================= Grid point 70 (25/63) ======================= q-point: ( 0.00 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 0.000 13.475 15.031) 20.187 0.656 ( 0.000 14.709 16.583) 22.166 1.175 ( 0.000 26.451 28.613) 38.966 1.261 ( 0.000 4.172 -12.656) 13.325 1.432 ( 0.000 2.203 -18.982) 19.109 1.778 ( 0.000 7.789 2.128) 8.075 1.791 ( 0.000 4.310 0.653) 4.360 1.843 ( 0.000 7.948 2.221) 8.253 1.876 ( 0.000 4.682 -2.143) 5.149 1.949 ( 0.000 0.143 0.373) 0.400 1.957 ( 0.000 5.364 0.953) 5.448 2.052 ( 0.000 2.782 -2.138) 3.508 2.059 ( 0.000 -1.222 -1.605) 2.017 2.201 ( 0.000 4.676 10.690) 11.668 2.327 ( 0.000 4.670 1.227) 4.828 2.362 ( 0.000 7.001 -0.289) 7.007 2.390 ( 0.000 4.443 -17.717) 18.265 2.533 ( 0.000 -0.482 -5.554) 5.575 2.565 ( 0.000 -2.120 3.464) 4.061 2.675 ( 0.000 0.125 -0.387) 0.406 2.756 ( 0.000 9.818 -0.861) 9.856 2.856 ( 0.000 5.488 2.321) 5.958 2.864 ( 0.000 4.289 -3.296) 5.409 2.899 ( 0.000 1.608 -2.716) 3.156 2.905 ( 0.000 5.313 -2.062) 5.699 3.020 ( 0.000 -0.673 -2.253) 2.352 3.216 ( 0.000 4.072 0.617) 4.118 3.288 ( 0.000 2.300 0.461) 2.345 3.290 ( 0.000 2.914 2.424) 3.790 3.374 ( 0.000 -1.001 -1.606) 1.892 3.508 ( 0.000 -0.680 8.311) 8.339 3.535 ( 0.000 -1.593 1.479) 2.174 3.640 ( 0.000 -0.933 1.214) 1.531 3.659 ( 0.000 -2.878 -0.754) 2.975 3.748 ( 0.000 -1.823 4.051) 4.442 3.845 ( 0.000 -12.159 6.680) 13.873 4.973 ( 0.000 5.126 -0.366) 5.139 4.974 ( 0.000 5.705 0.252) 5.710 4.978 ( 0.000 2.263 0.890) 2.432 4.983 ( 0.000 4.267 -0.287) 4.276 5.056 ( 0.000 3.808 -1.756) 4.194 5.093 ( 0.000 4.379 1.024) 4.498 5.127 ( 0.000 5.331 0.667) 5.372 5.188 ( 0.000 5.730 0.791) 5.784 5.239 ( 0.000 4.994 -0.782) 5.054 5.319 ( 0.000 2.531 3.083) 3.989 5.501 ( 0.000 19.229 -19.729) 27.550 5.553 ( 0.000 1.020 -5.722) 5.813 5.890 ( 0.000 0.004 0.872) 0.872 5.953 ( 0.000 -0.183 -1.006) 1.023 6.099 ( 0.000 -1.844 4.128) 4.521 6.280 ( 0.000 -5.833 1.891) 6.132 6.306 ( 0.000 -2.812 0.342) 2.833 6.401 ( 0.000 -4.098 -0.779) 4.171 6.483 ( 0.000 5.218 0.539) 5.246 6.510 ( 0.000 6.002 -0.333) 6.012 6.678 ( 0.000 -1.200 -2.269) 2.567 6.727 ( 0.000 -2.629 -2.917) 3.927 6.939 ( 0.000 -1.096 7.414) 7.495 6.966 ( 0.000 3.453 0.263) 3.463 7.080 ( 0.000 2.192 -2.144) 3.066 7.122 ( 0.000 -2.913 0.068) 2.913 7.673 ( 0.000 -5.150 -0.152) 5.152 7.793 ( 0.000 7.480 -11.766) 13.942 8.609 ( 0.000 -1.798 0.925) 2.022 8.650 ( 0.000 -2.374 -0.378) 2.404 8.724 ( 0.000 -3.494 3.972) 5.290 8.869 ( 0.000 -2.171 -4.077) 4.620 9.208 ( 0.000 -2.875 3.983) 4.912 9.210 ( 0.000 -2.214 1.532) 2.692 9.362 ( 0.000 -3.209 -0.813) 3.310 9.383 ( 0.000 -9.022 3.475) 9.668 ======================= Grid point 71 (26/63) ======================= q-point: ( 0.25 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 15.378 10.310 10.779) 21.423 0.855 ( 15.023 12.159 12.663) 23.106 1.310 ( 3.587 3.294 -9.457) 10.637 1.432 ( 20.954 19.269 19.810) 34.681 1.456 ( -2.221 2.433 -10.006) 10.534 1.526 ( -10.777 9.094 -0.670) 14.117 1.596 ( -11.220 6.097 2.672) 13.046 1.727 ( -7.541 5.888 -4.379) 10.522 1.854 ( -7.370 2.933 -7.630) 11.006 2.036 ( 5.481 2.779 4.911) 7.866 2.067 ( 5.089 2.772 0.286) 5.802 2.126 ( 8.779 4.900 0.762) 10.082 2.138 ( 3.977 0.772 0.884) 4.147 2.237 ( 1.705 3.407 6.476) 7.514 2.300 ( -2.612 4.330 1.267) 5.214 2.326 ( -4.349 3.675 -4.682) 7.371 2.348 ( -3.268 6.846 -1.479) 7.729 2.561 ( 4.352 0.571 -8.168) 9.273 2.615 ( -4.602 0.294 2.006) 5.029 2.666 ( 1.777 -0.803 1.327) 2.358 2.774 ( 1.513 8.812 -1.143) 9.014 2.795 ( -7.523 3.682 3.849) 9.217 2.844 ( -5.060 1.582 -3.768) 6.504 2.886 ( 0.362 6.372 -3.623) 7.339 2.908 ( 0.410 5.645 -2.911) 6.365 2.952 ( -5.384 2.875 -1.982) 6.418 3.001 ( -1.956 0.097 -3.261) 3.804 3.164 ( -7.861 3.487 -6.309) 10.666 3.352 ( 2.602 1.974 3.881) 5.072 3.467 ( -1.587 0.525 -3.215) 3.624 3.541 ( -0.064 -1.049 5.888) 5.981 3.581 ( 5.681 -1.206 5.604) 8.070 3.645 ( 5.526 -1.921 -0.393) 5.864 3.666 ( -1.570 -2.386 0.672) 2.934 3.783 ( 2.144 -3.239 3.898) 5.503 3.834 ( -1.419 -8.972 6.090) 10.937 4.967 ( -0.124 3.920 0.060) 3.923 4.971 ( -0.187 6.304 0.238) 6.311 4.981 ( -0.195 5.685 -0.544) 5.714 4.984 ( -0.005 4.450 0.072) 4.451 5.083 ( 2.672 2.784 -0.766) 3.934 5.101 ( 0.663 5.402 1.671) 5.694 5.134 ( 0.135 5.110 0.463) 5.133 5.190 ( -0.110 5.964 0.768) 6.014 5.215 ( -1.305 6.036 -1.295) 6.310 5.294 ( -4.048 4.772 1.316) 6.394 5.398 ( -2.244 9.613 -6.462) 11.799 5.514 ( -3.538 1.283 -4.022) 5.509 5.980 ( 2.194 -0.385 -0.433) 2.270 5.987 ( 5.809 0.054 -2.332) 6.260 6.071 ( -1.339 -2.005 3.387) 4.158 6.235 ( -4.643 -0.960 -3.764) 6.054 6.355 ( 4.306 -6.056 3.040) 8.029 6.424 ( 1.296 -1.581 -1.077) 2.311 6.474 ( -0.736 4.013 0.352) 4.095 6.494 ( -1.495 4.059 -0.346) 4.340 6.692 ( 1.252 -0.358 -2.031) 2.412 6.729 ( 0.196 -1.097 -2.636) 2.862 6.923 ( -2.578 5.533 1.828) 6.372 6.941 ( -2.531 5.084 4.001) 6.947 7.063 ( 1.833 -1.666 3.740) 4.486 7.131 ( 0.587 -2.459 0.852) 2.667 7.587 ( -8.607 1.782 -1.871) 8.987 7.598 ( -6.075 -3.548 -1.441) 7.181 8.645 ( 2.815 -1.570 0.674) 3.293 8.674 ( 1.307 -1.904 -0.140) 2.314 8.880 ( 1.605 -2.364 -1.774) 3.363 8.930 ( 6.739 -5.729 -4.230) 9.805 9.188 ( 0.462 -2.879 2.364) 3.754 9.249 ( 1.009 -2.988 0.775) 3.248 9.350 ( 0.737 -5.383 0.002) 5.433 9.405 ( 0.707 -7.246 -0.875) 7.333 ======================= Grid point 72 (27/63) ======================= q-point: (-0.50 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -17.971 6.973 6.303) 20.281 1.131 ( 17.971 6.973 6.303) 20.281 1.189 ( -15.784 8.234 8.164) 19.585 1.189 ( 15.784 8.234 8.164) 19.585 1.502 ( -5.294 5.278 -7.767) 10.781 1.502 ( 5.294 5.278 -7.767) 10.781 1.667 ( -5.993 4.879 -10.099) 12.717 1.667 ( 5.993 4.879 -10.099) 12.717 1.999 ( -21.224 9.669 7.250) 24.423 1.999 ( 21.224 9.669 7.250) 24.423 2.152 ( -1.756 1.848 0.702) 2.644 2.152 ( 1.756 1.848 0.702) 2.644 2.228 ( -3.909 2.051 6.246) 7.648 2.228 ( 3.909 2.051 6.246) 7.648 2.272 ( -1.177 4.772 0.126) 4.916 2.272 ( 1.177 4.772 0.126) 4.916 2.318 ( -7.730 5.698 3.242) 10.135 2.318 ( 7.730 5.698 3.242) 10.135 2.664 ( -3.135 0.582 -1.614) 3.574 2.664 ( 3.135 0.582 -1.614) 3.574 2.767 ( -3.093 -1.518 -0.685) 3.513 2.767 ( 3.093 -1.518 -0.685) 3.513 2.859 ( -3.470 6.557 -4.385) 8.618 2.859 ( 3.470 6.557 -4.385) 8.618 2.926 ( -0.844 6.194 -2.195) 6.625 2.926 ( 0.844 6.194 -2.195) 6.625 3.005 ( -4.723 2.578 -11.195) 12.421 3.005 ( 4.723 2.578 -11.195) 12.421 3.405 ( -2.839 1.212 3.003) 4.307 3.405 ( 2.839 1.212 3.003) 4.307 3.587 ( -3.203 -1.215 0.711) 3.499 3.587 ( 3.203 -1.215 0.711) 3.499 3.703 ( -3.884 -2.504 5.389) 7.099 3.703 ( 3.884 -2.504 5.389) 7.099 3.802 ( -1.802 -5.144 2.848) 6.150 3.802 ( 1.802 -5.144 2.848) 6.150 4.968 ( -0.130 5.591 0.184) 5.595 4.968 ( 0.130 5.591 0.184) 5.595 4.981 ( -0.187 5.761 -0.334) 5.774 4.981 ( 0.187 5.761 -0.334) 5.774 5.117 ( -1.140 5.675 1.138) 5.899 5.117 ( 1.140 5.675 1.138) 5.899 5.158 ( -3.290 3.528 0.320) 4.835 5.158 ( 3.290 3.528 0.320) 4.835 5.218 ( -1.617 6.313 -0.921) 6.582 5.218 ( 1.617 6.313 -0.921) 6.582 5.432 ( -3.659 1.858 -1.412) 4.340 5.432 ( 3.659 1.858 -1.412) 4.340 6.024 ( -1.638 -0.808 0.378) 1.865 6.024 ( 1.638 -0.808 0.378) 1.865 6.125 ( -5.532 -1.010 -2.121) 6.011 6.125 ( 5.532 -1.010 -2.121) 6.011 6.429 ( -1.963 -1.539 -0.449) 2.535 6.429 ( 1.963 -1.539 -0.449) 2.535 6.462 ( -0.264 2.080 0.169) 2.104 6.462 ( 0.264 2.080 0.169) 2.104 6.721 ( -1.192 0.747 -1.935) 2.392 6.721 ( 1.192 0.747 -1.935) 2.392 6.895 ( -1.109 5.978 2.502) 6.574 6.895 ( 1.109 5.978 2.502) 6.574 7.122 ( -2.067 -2.492 3.707) 4.922 7.122 ( 2.067 -2.492 3.707) 4.922 7.510 ( -1.138 -2.871 -2.068) 3.717 7.510 ( 1.138 -2.871 -2.068) 3.717 8.684 ( -0.836 -1.959 -0.604) 2.214 8.684 ( 0.836 -1.959 -0.604) 2.214 8.937 ( -3.136 -3.137 0.432) 4.457 8.937 ( 3.136 -3.137 0.432) 4.457 9.226 ( -2.305 -3.134 1.155) 4.058 9.226 ( 2.305 -3.134 1.155) 4.058 9.393 ( -1.905 -6.220 -2.957) 7.146 9.393 ( 1.905 -6.220 -2.957) 7.146 ======================= Grid point 75 (28/63) ======================= q-point: ( 0.00 0.17 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 0.000 21.029 3.979) 21.402 0.996 ( 0.000 18.265 8.664) 20.216 1.363 ( 0.000 6.209 -11.124) 12.740 1.516 ( 0.000 6.346 -14.323) 15.666 1.733 ( 0.000 25.173 15.331) 29.474 1.851 ( 0.000 -0.263 3.163) 3.174 1.929 ( 0.000 9.178 2.519) 9.518 1.934 ( 0.000 3.191 1.333) 3.458 2.028 ( 0.000 4.939 0.485) 4.963 2.036 ( 0.000 7.607 -3.786) 8.497 2.068 ( 0.000 5.896 1.600) 6.109 2.098 ( 0.000 6.703 0.820) 6.753 2.189 ( 0.000 11.218 3.300) 11.693 2.327 ( 0.000 6.889 3.409) 7.686 2.424 ( 0.000 4.677 2.737) 5.419 2.493 ( 0.000 1.475 -5.209) 5.414 2.503 ( 0.000 4.478 -0.046) 4.478 2.530 ( 0.000 3.368 -4.998) 6.027 2.547 ( 0.000 2.722 2.232) 3.520 2.691 ( 0.000 1.830 -3.857) 4.269 2.848 ( 0.000 -1.402 3.315) 3.599 2.939 ( 0.000 5.058 -0.679) 5.103 2.957 ( 0.000 2.024 -2.833) 3.482 2.973 ( 0.000 1.462 -2.501) 2.897 3.071 ( 0.000 7.792 -3.064) 8.373 3.094 ( 0.000 14.658 -9.404) 17.415 3.328 ( 0.000 6.646 0.990) 6.720 3.363 ( 0.000 5.206 0.773) 5.263 3.386 ( 0.000 3.654 0.880) 3.759 3.397 ( 0.000 8.326 0.846) 8.369 3.512 ( 0.000 -0.265 3.471) 3.481 3.544 ( 0.000 4.169 3.392) 5.375 3.605 ( 0.000 -2.266 0.124) 2.270 3.621 ( 0.000 -0.226 1.649) 1.664 3.687 ( 0.000 -5.021 4.582) 6.798 3.752 ( 0.000 3.113 0.170) 3.118 4.994 ( 0.000 1.021 2.317) 2.532 5.041 ( 0.000 3.261 0.721) 3.340 5.058 ( 0.000 2.115 -0.077) 2.116 5.114 ( 0.000 5.707 -0.841) 5.769 5.162 ( 0.000 4.304 -2.267) 4.864 5.190 ( 0.000 7.985 -2.093) 8.255 5.285 ( 0.000 8.042 3.828) 8.907 5.322 ( 0.000 5.997 3.972) 7.193 5.370 ( 0.000 7.080 3.397) 7.852 5.402 ( 0.000 6.165 -0.874) 6.227 5.578 ( 0.000 1.323 -5.499) 5.655 5.714 ( 0.000 4.880 -11.989) 12.944 5.891 ( 0.000 -0.013 0.418) 0.418 5.949 ( 0.000 -0.226 -0.729) 0.763 6.053 ( 0.000 -2.644 4.356) 5.095 6.119 ( 0.000 -7.683 5.643) 9.532 6.281 ( 0.000 -7.416 -1.703) 7.609 6.320 ( 0.000 1.026 -6.953) 7.028 6.586 ( 0.000 2.639 0.399) 2.669 6.638 ( 0.000 5.075 -0.346) 5.087 6.653 ( 0.000 0.514 -2.217) 2.276 6.662 ( 0.000 -2.966 -1.847) 3.494 6.894 ( 0.000 -2.747 7.555) 8.039 7.008 ( 0.000 2.057 2.697) 3.392 7.039 ( 0.000 -4.622 0.480) 4.647 7.160 ( 0.000 4.919 -3.130) 5.831 7.553 ( 0.000 -6.000 3.163) 6.783 7.869 ( 0.000 0.257 -12.705) 12.708 8.562 ( 0.000 -2.786 0.695) 2.871 8.590 ( 0.000 -3.093 0.088) 3.095 8.663 ( 0.000 -2.671 3.661) 4.532 8.811 ( 0.000 -3.435 -3.538) 4.931 9.136 ( 0.000 -4.071 2.881) 4.988 9.150 ( 0.000 -3.595 1.109) 3.762 9.233 ( 0.000 -6.373 2.927) 7.014 9.280 ( 0.000 -4.678 -1.060) 4.796 ======================= Grid point 76 (29/63) ======================= q-point: ( 0.25 0.17 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 9.889 16.743 4.553) 19.971 1.145 ( 11.481 16.207 7.636) 21.279 1.416 ( 4.209 7.092 -7.461) 11.121 1.535 ( -1.537 5.584 -7.128) 9.184 1.698 ( -9.138 5.871 -2.009) 11.046 1.746 ( -8.529 10.534 0.940) 13.587 1.801 ( -5.812 5.701 -0.657) 8.168 1.912 ( 9.571 20.159 7.242) 23.461 1.955 ( -5.218 6.255 -2.861) 8.634 2.082 ( 4.654 2.442 5.328) 7.484 2.137 ( 3.751 3.499 1.917) 5.476 2.219 ( 6.390 8.925 0.136) 10.978 2.297 ( 6.134 10.795 1.838) 12.551 2.335 ( 0.431 4.516 3.061) 5.473 2.370 ( -5.414 3.133 0.478) 6.273 2.416 ( -1.411 4.214 2.765) 5.234 2.511 ( -1.970 7.504 -0.322) 7.765 2.584 ( 4.098 -1.745 -2.210) 4.972 2.605 ( 2.311 3.514 -3.347) 5.375 2.684 ( -0.562 1.466 -3.081) 3.458 2.805 ( -3.661 -0.136 3.355) 4.968 2.882 ( -7.091 3.182 0.095) 7.773 2.956 ( -2.787 1.865 -3.217) 4.647 2.971 ( -1.718 4.077 -1.183) 4.580 3.053 ( -0.628 8.907 -2.017) 9.154 3.092 ( -2.432 9.981 -1.033) 10.325 3.119 ( -0.220 13.527 -7.954) 15.693 3.288 ( -5.626 8.867 -4.939) 11.605 3.417 ( 1.162 4.361 2.629) 5.223 3.490 ( -0.502 1.881 -1.126) 2.249 3.538 ( -0.358 0.497 2.949) 3.012 3.593 ( 3.607 3.355 5.305) 7.239 3.609 ( 6.464 -0.453 1.090) 6.571 3.629 ( -2.175 -1.601 -0.607) 2.768 3.704 ( 1.619 -3.559 4.115) 5.676 3.750 ( -0.803 0.916 2.568) 2.842 5.007 ( 1.089 1.058 2.306) 2.762 5.040 ( -0.184 2.335 1.031) 2.559 5.070 ( 0.994 3.275 -0.022) 3.423 5.109 ( -0.499 5.753 -0.486) 5.795 5.190 ( 2.447 4.436 -2.033) 5.459 5.206 ( 1.468 7.353 -1.887) 7.732 5.276 ( -0.472 7.532 2.647) 7.997 5.320 ( -1.507 6.650 3.939) 7.875 5.352 ( -0.339 6.162 2.056) 6.505 5.384 ( -1.614 5.780 -0.850) 6.061 5.537 ( -3.403 2.969 -3.565) 5.754 5.594 ( -6.725 6.072 -5.929) 10.828 5.969 ( 1.897 -0.672 -0.334) 2.040 5.980 ( 4.861 -0.765 -1.934) 5.287 6.015 ( -0.937 -3.656 2.689) 4.634 6.172 ( -2.148 -5.886 -1.836) 6.529 6.260 ( 4.396 -3.390 0.907) 5.625 6.381 ( 2.918 -1.982 -4.230) 5.508 6.537 ( -3.121 0.748 -0.315) 3.224 6.546 ( -4.930 0.638 0.019) 4.971 6.696 ( 2.969 1.082 -0.841) 3.270 6.725 ( 2.010 1.221 -2.117) 3.164 6.959 ( 5.382 -1.276 5.803) 8.017 7.010 ( 0.385 2.616 2.860) 3.895 7.048 ( 0.496 -3.715 1.379) 3.994 7.132 ( -2.295 6.021 -1.331) 6.580 7.491 ( -4.534 -5.257 0.990) 7.013 7.643 ( -13.958 1.863 -5.265) 15.034 8.604 ( 2.280 -2.326 0.484) 3.293 8.624 ( 1.166 -2.897 -0.179) 3.128 8.794 ( 7.446 -6.735 -1.226) 10.115 8.820 ( 1.364 -3.872 -2.147) 4.633 9.115 ( -0.150 -4.034 2.515) 4.756 9.174 ( 0.307 -4.276 0.276) 4.295 9.226 ( 0.407 -5.910 2.380) 6.384 9.283 ( -0.131 -5.567 -1.321) 5.723 ======================= Grid point 77 (30/63) ======================= q-point: (-0.50 0.17 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -11.838 9.933 4.725) 16.160 1.305 ( 11.838 9.933 4.725) 16.160 1.406 ( -9.366 12.926 6.067) 17.076 1.406 ( 9.366 12.926 6.067) 17.076 1.625 ( -5.738 6.083 -7.724) 11.384 1.625 ( 5.738 6.083 -7.724) 11.384 1.790 ( -6.769 7.586 -7.853) 12.847 1.790 ( 6.769 7.586 -7.853) 12.847 2.185 ( -2.895 3.699 1.649) 4.978 2.185 ( 2.895 3.699 1.649) 4.978 2.205 ( -5.790 4.339 3.487) 8.032 2.205 ( 5.790 4.339 3.487) 8.032 2.343 ( -3.295 8.659 1.852) 9.448 2.343 ( 3.295 8.659 1.852) 9.448 2.383 ( -7.603 8.779 4.543) 12.471 2.383 ( 7.603 8.779 4.543) 12.471 2.482 ( -6.357 8.695 2.872) 11.147 2.482 ( 6.357 8.695 2.872) 11.147 2.672 ( -2.142 -0.385 -3.538) 4.154 2.672 ( 2.142 -0.385 -3.538) 4.154 2.749 ( -1.874 1.656 1.955) 3.174 2.749 ( 1.874 1.656 1.955) 3.174 2.948 ( -1.094 2.105 -2.861) 3.717 2.948 ( 1.094 2.105 -2.861) 3.717 3.071 ( -0.809 8.350 -1.659) 8.551 3.071 ( 0.809 8.350 -1.659) 8.551 3.171 ( -4.471 12.824 -10.032) 16.885 3.171 ( 4.471 12.824 -10.032) 16.885 3.448 ( -1.956 2.760 2.492) 4.202 3.448 ( 1.956 2.760 2.492) 4.202 3.576 ( -2.559 0.343 0.486) 2.628 3.576 ( 2.559 0.343 0.486) 2.628 3.669 ( -2.269 -0.145 3.901) 4.515 3.669 ( 2.269 -0.145 3.901) 4.515 3.722 ( -1.556 -1.584 2.695) 3.492 3.722 ( 1.556 -1.584 2.695) 3.492 5.030 ( -0.884 1.446 1.887) 2.537 5.030 ( 0.884 1.446 1.887) 2.537 5.093 ( -1.039 4.867 -0.144) 4.979 5.093 ( 1.039 4.867 -0.144) 4.979 5.234 ( -0.139 5.428 -1.330) 5.590 5.234 ( 0.139 5.428 -1.330) 5.590 5.275 ( -1.291 7.167 1.650) 7.467 5.275 ( 1.291 7.167 1.650) 7.467 5.354 ( -0.618 5.906 -0.172) 5.940 5.354 ( 0.618 5.906 -0.172) 5.940 5.504 ( -1.665 5.230 -1.564) 5.707 5.504 ( 1.665 5.230 -1.564) 5.707 5.998 ( -0.873 -1.870 0.379) 2.099 5.998 ( 0.873 -1.870 0.379) 2.099 6.085 ( -4.706 -3.036 -2.790) 6.257 6.085 ( 4.706 -3.036 -2.790) 6.257 6.378 ( -4.576 -2.977 -1.089) 5.567 6.378 ( 4.576 -2.977 -1.089) 5.567 6.488 ( -1.158 0.075 -0.119) 1.166 6.488 ( 1.158 0.075 -0.119) 1.166 6.739 ( -0.806 1.037 -1.670) 2.124 6.739 ( 0.806 1.037 -1.670) 2.124 7.032 ( -1.558 2.861 2.669) 4.212 7.032 ( 1.558 2.861 2.669) 4.212 7.072 ( -4.060 1.464 2.956) 5.231 7.072 ( 4.060 1.464 2.956) 5.231 7.453 ( -3.049 -2.354 -2.112) 4.393 7.453 ( 3.049 -2.354 -2.112) 4.393 8.634 ( -0.509 -2.873 -0.188) 2.924 8.634 ( 0.509 -2.873 -0.188) 2.924 8.852 ( -1.270 -5.143 -0.358) 5.310 8.852 ( 1.270 -5.143 -0.358) 5.310 9.145 ( -2.253 -4.581 0.731) 5.157 9.145 ( 2.253 -4.581 0.731) 5.157 9.262 ( -1.941 -6.244 -0.695) 6.576 9.262 ( 1.941 -6.244 -0.695) 6.576 ======================= Grid point 80 (31/63) ======================= q-point: ( 0.00 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 0.000 17.535 4.749) 18.166 1.368 ( 0.000 20.449 -0.480) 20.454 1.506 ( 0.000 7.677 -6.956) 10.360 1.671 ( 0.000 8.766 -9.423) 12.870 1.825 ( 0.000 -0.557 7.456) 7.477 2.032 ( 0.000 7.261 1.876) 7.499 2.044 ( 0.000 6.573 1.505) 6.743 2.068 ( 0.000 4.835 5.087) 7.019 2.110 ( 0.000 4.287 0.301) 4.297 2.184 ( 0.000 5.555 -0.135) 5.557 2.190 ( 0.000 1.293 -5.338) 5.492 2.220 ( 0.000 3.201 2.201) 3.885 2.444 ( 0.000 -3.319 3.686) 4.960 2.463 ( 0.000 10.396 1.020) 10.446 2.501 ( 0.000 16.389 1.929) 16.502 2.530 ( 0.000 4.333 -0.485) 4.360 2.567 ( 0.000 3.700 1.772) 4.103 2.580 ( 0.000 0.544 -1.017) 1.153 2.632 ( 0.000 4.265 0.362) 4.280 2.802 ( 0.000 3.899 -2.082) 4.420 2.823 ( 0.000 4.355 -3.374) 5.509 2.907 ( 0.000 -3.918 -4.893) 6.268 2.982 ( 0.000 -0.016 0.337) 0.337 3.030 ( 0.000 1.983 -1.797) 2.676 3.280 ( 0.000 12.713 -1.702) 12.826 3.404 ( 0.000 15.059 -6.592) 16.439 3.470 ( 0.000 5.574 1.392) 5.745 3.470 ( 0.000 7.116 0.801) 7.161 3.519 ( 0.000 4.938 4.429) 6.634 3.554 ( 0.000 0.316 1.095) 1.139 3.562 ( 0.000 -0.511 0.463) 0.690 3.596 ( 0.000 8.413 5.399) 9.997 3.611 ( 0.000 10.835 0.324) 10.840 3.646 ( 0.000 2.419 4.028) 4.698 3.724 ( 0.000 8.802 -0.745) 8.833 3.877 ( 0.000 8.862 -3.520) 9.535 5.026 ( 0.000 2.247 2.571) 3.414 5.088 ( 0.000 1.251 1.209) 1.740 5.104 ( 0.000 2.957 0.556) 3.009 5.189 ( 0.000 2.871 -3.467) 4.501 5.267 ( 0.000 4.680 -0.298) 4.690 5.326 ( 0.000 4.929 -2.114) 5.363 5.410 ( 0.000 3.528 2.427) 4.282 5.410 ( 0.000 3.941 3.866) 5.521 5.486 ( 0.000 4.289 3.240) 5.376 5.513 ( 0.000 3.187 -0.899) 3.311 5.608 ( 0.000 1.812 -2.583) 3.155 5.768 ( 0.000 1.041 -5.822) 5.914 5.882 ( 0.000 -1.204 0.533) 1.317 5.941 ( 0.000 -0.914 0.047) 0.916 5.991 ( 0.000 -4.067 1.670) 4.397 5.999 ( 0.000 -2.412 3.307) 4.093 6.141 ( 0.000 -5.499 -1.443) 5.685 6.321 ( 0.000 -1.053 -7.928) 7.998 6.558 ( 0.000 -2.693 -0.267) 2.707 6.588 ( 0.000 -3.352 -0.219) 3.359 6.714 ( 0.000 2.886 -0.737) 2.979 6.714 ( 0.000 1.824 -0.122) 1.828 6.860 ( 0.000 -0.126 5.714) 5.715 6.972 ( 0.000 -1.614 0.009) 1.614 7.067 ( 0.000 3.531 2.609) 4.390 7.235 ( 0.000 1.808 -4.885) 5.208 7.465 ( 0.000 -2.420 6.625) 7.053 7.824 ( 0.000 -4.289 -9.481) 10.406 8.505 ( 0.000 -2.684 0.506) 2.732 8.536 ( 0.000 -2.330 -0.804) 2.465 8.613 ( 0.000 -2.331 2.973) 3.778 8.739 ( 0.000 -3.716 -2.797) 4.651 9.056 ( 0.000 -3.721 1.805) 4.136 9.073 ( 0.000 -3.876 0.602) 3.922 9.122 ( 0.000 -4.781 2.250) 5.283 9.184 ( 0.000 -4.770 -0.962) 4.866 ======================= Grid point 81 (32/63) ======================= 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 4.441 16.303 1.021) 16.928 1.472 ( 6.804 15.468 3.608) 17.279 1.573 ( 5.946 8.347 -5.583) 11.670 1.672 ( -2.063 7.733 -2.588) 8.411 1.781 ( -2.746 3.552 2.860) 5.323 1.927 ( -8.334 7.616 -0.925) 11.328 1.948 ( -4.656 9.360 -1.095) 10.511 2.067 ( -4.046 5.004 -1.344) 6.574 2.125 ( 3.814 3.656 -0.724) 5.332 2.144 ( 2.909 3.555 2.658) 5.307 2.266 ( 2.804 3.865 0.989) 4.877 2.337 ( 5.003 -0.121 2.323) 5.517 2.406 ( -0.724 0.357 2.005) 2.162 2.432 ( -6.634 2.398 1.423) 7.196 2.503 ( 1.612 3.998 -0.156) 4.314 2.543 ( 1.144 6.454 1.036) 6.636 2.571 ( 3.341 11.951 1.854) 12.547 2.631 ( 2.112 1.613 -1.091) 2.873 2.646 ( 0.769 3.871 -1.716) 4.303 2.767 ( -2.421 3.688 -2.364) 5.005 2.824 ( 0.299 4.288 -1.337) 4.502 2.920 ( 0.312 0.900 -2.933) 3.084 2.968 ( -0.926 0.906 0.564) 1.412 3.033 ( -1.115 1.839 -1.328) 2.527 3.269 ( -0.961 12.509 -0.535) 12.558 3.341 ( -6.262 13.394 2.604) 15.013 3.404 ( 0.016 13.208 -6.080) 14.540 3.458 ( -2.366 6.421 -1.883) 7.097 3.500 ( 0.186 3.212 3.485) 4.743 3.543 ( -0.902 2.607 3.559) 4.503 3.601 ( 1.443 0.379 0.398) 1.544 3.612 ( 0.376 8.818 1.261) 8.916 3.651 ( 0.999 2.883 3.054) 4.317 3.662 ( 2.678 4.831 2.243) 5.962 3.749 ( 2.158 8.477 -0.641) 8.771 3.856 ( -1.975 8.649 -2.722) 9.280 5.034 ( 0.676 1.821 2.768) 3.382 5.072 ( -0.985 1.189 1.803) 2.374 5.130 ( 1.829 2.751 -0.049) 3.304 5.191 ( -0.160 2.916 -2.864) 4.090 5.281 ( 1.486 4.063 -0.636) 4.373 5.333 ( 0.443 4.511 -1.923) 4.923 5.394 ( -0.573 4.148 1.680) 4.512 5.429 ( 0.275 2.766 2.146) 3.512 5.446 ( -2.135 4.982 2.847) 6.122 5.495 ( -1.574 4.339 1.023) 4.727 5.598 ( -0.873 2.627 -1.402) 3.103 5.676 ( -5.410 2.223 -2.707) 6.445 5.916 ( -0.346 -5.066 1.512) 5.298 5.957 ( 0.423 -1.570 -1.030) 1.925 5.965 ( 3.099 -0.510 -1.822) 3.631 6.046 ( -0.095 -5.411 -0.857) 5.479 6.200 ( 5.860 -2.167 0.558) 6.273 6.351 ( 2.059 -1.369 -6.232) 6.705 6.510 ( -4.027 -2.217 0.212) 4.602 6.530 ( -3.708 -1.817 -0.228) 4.136 6.731 ( 2.138 2.117 0.016) 3.009 6.755 ( 1.450 1.304 -0.781) 2.101 6.916 ( 4.137 -1.827 3.772) 5.889 6.979 ( 0.503 -2.465 0.691) 2.609 7.094 ( 2.862 4.350 2.891) 5.956 7.240 ( 0.323 3.639 -2.901) 4.665 7.412 ( -3.892 -2.374 3.983) 6.054 7.647 ( -12.846 -1.534 -5.545) 14.075 8.558 ( 1.621 -2.195 -0.035) 2.729 8.565 ( 1.704 -2.831 -0.147) 3.308 8.670 ( 5.447 -5.337 0.524) 7.644 8.741 ( 0.379 -3.995 -2.287) 4.619 9.038 ( -0.329 -3.511 2.071) 4.090 9.087 ( -0.369 -4.247 0.123) 4.265 9.123 ( 0.738 -4.470 1.722) 4.847 9.177 ( -0.805 -5.034 -0.890) 5.175 ======================= Grid point 82 (33/63) ======================= q-point: (-0.50 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( -5.550 10.273 1.830) 11.819 1.510 ( 5.550 10.273 1.830) 11.819 1.673 ( -5.290 11.760 5.179) 13.896 1.673 ( 5.290 11.760 5.179) 13.896 1.740 ( -7.981 6.894 -5.021) 11.681 1.740 ( 7.981 6.894 -5.021) 11.681 1.966 ( -4.466 9.424 -4.968) 11.551 1.966 ( 4.466 9.424 -4.968) 11.551 2.212 ( -2.229 0.832 -0.632) 2.462 2.212 ( 2.229 0.832 -0.632) 2.462 2.282 ( -5.270 2.735 3.508) 6.897 2.282 ( 5.270 2.735 3.508) 6.897 2.413 ( -2.562 -0.727 3.720) 4.575 2.413 ( 2.562 -0.727 3.720) 4.575 2.535 ( -1.950 2.425 -1.464) 3.439 2.535 ( 1.950 2.425 -1.464) 3.439 2.629 ( -1.158 2.994 -2.975) 4.377 2.629 ( 1.158 2.994 -2.975) 4.377 2.711 ( -3.618 6.891 -0.938) 7.839 2.711 ( 3.618 6.891 -0.938) 7.839 2.865 ( -4.283 8.477 1.542) 9.622 2.865 ( 4.283 8.477 1.542) 9.622 2.981 ( -2.131 1.950 0.327) 2.906 2.981 ( 2.131 1.950 0.327) 2.906 3.270 ( -1.534 11.720 0.498) 11.831 3.270 ( 1.534 11.720 0.498) 11.831 3.413 ( -1.240 9.259 -4.562) 10.396 3.413 ( 1.240 9.259 -4.562) 10.396 3.520 ( -1.245 4.632 3.601) 5.998 3.520 ( 1.245 4.632 3.601) 5.998 3.613 ( -0.237 4.783 1.212) 4.940 3.613 ( 0.237 4.783 1.212) 4.940 3.680 ( -0.832 2.352 1.568) 2.947 3.680 ( 0.832 2.352 1.568) 2.947 3.803 ( -2.780 8.405 -1.322) 8.951 3.803 ( 2.780 8.405 -1.322) 8.951 5.051 ( -0.956 1.132 2.632) 3.020 5.051 ( 0.956 1.132 2.632) 3.020 5.170 ( -1.758 2.938 -1.282) 3.657 5.170 ( 1.758 2.938 -1.282) 3.657 5.324 ( -1.857 3.209 -1.425) 3.972 5.324 ( 1.857 3.209 -1.425) 3.972 5.393 ( -0.903 4.222 0.239) 4.324 5.393 ( 0.903 4.222 0.239) 4.324 5.462 ( -1.437 5.124 2.993) 6.105 5.462 ( 1.437 5.124 2.993) 6.105 5.597 ( -1.640 3.084 -0.732) 3.569 5.597 ( 1.640 3.084 -0.732) 3.569 5.934 ( -1.650 -4.571 -0.639) 4.901 5.934 ( 1.650 -4.571 -0.639) 4.901 6.025 ( -1.793 -2.186 -2.350) 3.677 6.025 ( 1.793 -2.186 -2.350) 3.677 6.331 ( -5.253 -1.462 -1.118) 5.567 6.331 ( 5.253 -1.462 -1.118) 5.567 6.469 ( -1.752 -1.710 -0.741) 2.558 6.469 ( 1.752 -1.710 -0.741) 2.558 6.764 ( -0.675 1.571 -0.767) 1.874 6.764 ( 0.675 1.571 -0.767) 1.874 6.977 ( -1.215 -3.314 1.953) 4.034 6.977 ( 1.215 -3.314 1.953) 4.034 7.192 ( -5.453 5.386 2.798) 8.159 7.192 ( 5.453 5.386 2.798) 8.159 7.420 ( -6.773 -1.274 -2.435) 7.309 7.420 ( 6.773 -1.274 -2.435) 7.309 8.577 ( -0.218 -2.594 0.130) 2.606 8.577 ( 0.218 -2.594 0.130) 2.606 8.744 ( -1.033 -5.369 -0.883) 5.538 8.744 ( 1.033 -5.369 -0.883) 5.538 9.058 ( -1.815 -3.933 0.756) 4.397 9.058 ( 1.815 -3.933 0.756) 4.397 9.151 ( -1.542 -4.944 0.021) 5.179 9.151 ( 1.542 -4.944 0.021) 5.179 ======================= Grid point 85 (34/63) ======================= q-point: ( 0.00 0.33 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 0.000 6.572 -0.778) 6.618 1.685 ( 0.000 13.843 3.131) 14.192 1.728 ( 0.000 14.847 -3.228) 15.194 1.849 ( 0.000 8.675 -4.553) 9.797 1.857 ( 0.000 3.780 6.237) 7.293 2.084 ( 0.000 0.191 4.283) 4.287 2.141 ( 0.000 -3.209 -6.143) 6.930 2.172 ( 0.000 5.662 0.630) 5.697 2.184 ( 0.000 2.650 1.728) 3.164 2.185 ( 0.000 4.573 1.886) 4.947 2.246 ( 0.000 0.359 -0.659) 0.750 2.287 ( 0.000 4.578 -0.936) 4.673 2.364 ( 0.000 -3.553 4.481) 5.719 2.502 ( 0.000 -5.831 -1.920) 6.139 2.569 ( 0.000 2.032 0.027) 2.032 2.585 ( 0.000 0.953 -0.207) 0.975 2.614 ( 0.000 3.070 0.139) 3.073 2.718 ( 0.000 3.971 0.231) 3.977 2.786 ( 0.000 -1.091 -0.769) 1.335 2.832 ( 0.000 -2.569 -4.853) 5.491 2.905 ( 0.000 14.195 -1.461) 14.270 2.937 ( 0.000 -0.545 0.009) 0.545 3.051 ( 0.000 9.481 -2.147) 9.722 3.068 ( 0.000 2.904 -2.371) 3.749 3.528 ( 0.000 -0.004 1.358) 1.358 3.536 ( 0.000 -0.893 0.545) 1.046 3.549 ( 0.000 6.692 6.035) 9.012 3.563 ( 0.000 10.290 1.990) 10.481 3.622 ( 0.000 7.221 -0.166) 7.223 3.632 ( 0.000 5.955 1.424) 6.123 3.665 ( 0.000 9.506 -2.866) 9.929 3.691 ( 0.000 5.368 6.695) 8.581 3.800 ( 0.000 6.712 0.915) 6.774 3.901 ( 0.000 8.373 -5.332) 9.926 3.908 ( 0.000 15.467 1.692) 15.559 4.068 ( 0.000 9.252 -3.841) 10.018 5.084 ( 0.000 3.487 2.710) 4.416 5.118 ( 0.000 1.830 1.769) 2.545 5.161 ( 0.000 2.844 -0.023) 2.844 5.242 ( 0.000 2.480 -3.636) 4.401 5.322 ( 0.000 0.754 -0.244) 0.792 5.371 ( 0.000 0.020 -1.710) 1.710 5.436 ( 0.000 -0.727 2.306) 2.418 5.469 ( 0.000 1.632 -0.146) 1.638 5.531 ( 0.000 -0.094 0.335) 0.348 5.549 ( 0.000 2.102 1.383) 2.517 5.640 ( 0.000 0.930 2.377) 2.552 5.740 ( 0.000 -3.354 1.226) 3.571 5.836 ( 0.000 -2.679 1.745) 3.197 5.920 ( 0.000 -0.431 -3.639) 3.664 5.976 ( 0.000 1.172 -0.172) 1.184 5.981 ( 0.000 0.897 -0.166) 0.912 6.087 ( 0.000 -0.103 -0.375) 0.389 6.285 ( 0.000 -2.332 -6.813) 7.201 6.512 ( 0.000 -1.754 0.534) 1.834 6.530 ( 0.000 -2.273 0.278) 2.290 6.749 ( 0.000 2.421 0.170) 2.427 6.761 ( 0.000 2.492 -0.756) 2.604 6.885 ( 0.000 2.019 3.943) 4.430 6.962 ( 0.000 -0.088 0.461) 0.469 7.124 ( 0.000 1.699 1.143) 2.048 7.226 ( 0.000 -2.189 -3.041) 3.747 7.445 ( 0.000 -0.277 4.643) 4.651 7.712 ( 0.000 -6.597 -6.526) 9.279 8.461 ( 0.000 -1.657 0.450) 1.717 8.497 ( 0.000 -1.586 -1.310) 2.057 8.573 ( 0.000 -1.586 2.163) 2.682 8.667 ( 0.000 -3.395 -2.048) 3.964 8.992 ( 0.000 -2.625 1.044) 2.825 9.003 ( 0.000 -3.002 0.317) 3.019 9.041 ( 0.000 -3.340 1.839) 3.813 9.094 ( 0.000 -4.167 -0.653) 4.218 ======================= Grid point 86 (35/63) ======================= q-point: ( 0.25 0.33 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 1.571 8.593 -0.668) 8.761 1.700 ( 1.636 9.784 1.258) 9.999 1.768 ( 1.490 9.540 -0.908) 9.698 1.837 ( 0.575 8.354 -1.756) 8.556 1.878 ( 0.793 6.753 5.170) 8.542 2.075 ( -5.095 6.430 -0.773) 8.241 2.102 ( 0.611 5.032 -1.269) 5.225 2.136 ( -0.120 1.607 0.715) 1.763 2.170 ( 0.314 0.182 -2.222) 2.251 2.210 ( 0.819 2.906 -1.756) 3.493 2.272 ( 2.880 0.501 3.608) 4.643 2.336 ( -0.097 -1.626 3.012) 3.425 2.376 ( 2.557 0.758 0.376) 2.694 2.464 ( -3.192 -3.075 -1.608) 4.715 2.495 ( -4.120 0.680 1.174) 4.337 2.573 ( -2.440 -0.946 -1.457) 2.995 2.649 ( 2.290 1.774 -0.210) 2.905 2.707 ( -0.825 2.905 0.599) 3.078 2.781 ( 0.289 1.375 -2.073) 2.504 2.820 ( -0.996 -0.098 -3.564) 3.702 2.944 ( 1.759 3.991 0.434) 4.383 2.979 ( 4.224 5.586 -1.645) 7.194 3.031 ( -1.784 7.716 -1.007) 7.983 3.075 ( 0.293 2.905 -2.664) 3.952 3.494 ( -1.863 5.091 1.445) 5.610 3.521 ( -1.550 3.848 0.415) 4.169 3.541 ( -0.066 5.951 3.142) 6.730 3.579 ( 1.032 6.118 4.329) 7.565 3.606 ( -2.082 5.754 0.220) 6.123 3.630 ( -0.637 6.552 3.039) 7.250 3.688 ( 3.043 8.404 -0.898) 8.983 3.725 ( 2.182 6.440 3.804) 7.791 3.799 ( -0.002 7.362 0.608) 7.387 3.880 ( -2.343 13.859 1.045) 14.094 3.929 ( 2.376 8.707 -4.779) 10.213 4.046 ( -2.018 9.377 -4.035) 10.405 5.083 ( -0.073 3.092 2.869) 4.219 5.101 ( -1.092 1.913 2.109) 3.050 5.181 ( 1.556 2.437 -0.771) 2.993 5.241 ( -0.396 2.159 -3.509) 4.139 5.330 ( 0.905 0.800 -0.131) 1.215 5.374 ( 0.110 0.050 -1.202) 1.208 5.434 ( -0.188 -0.059 0.873) 0.895 5.467 ( -0.673 1.007 -0.865) 1.489 5.525 ( 0.274 2.433 2.494) 3.495 5.549 ( -0.102 1.260 2.513) 2.813 5.625 ( -1.199 0.365 2.015) 2.373 5.680 ( -4.107 -1.654 1.269) 4.606 5.831 ( 0.030 -2.571 0.399) 2.602 5.922 ( -3.354 -1.028 -1.735) 3.914 5.955 ( 2.584 -0.608 -3.476) 4.374 5.998 ( 0.821 -0.054 -1.483) 1.695 6.186 ( 6.933 0.699 0.760) 7.009 6.323 ( 2.957 -1.448 -5.239) 6.187 6.471 ( -3.694 -1.414 0.778) 4.031 6.495 ( -2.789 -1.460 -0.282) 3.161 6.778 ( 2.228 2.699 0.163) 3.503 6.785 ( 1.578 2.052 -0.236) 2.599 6.899 ( 1.197 0.093 2.933) 3.169 6.952 ( -0.895 -0.621 0.507) 1.202 7.156 ( 3.330 1.696 1.553) 4.047 7.260 ( 3.250 -1.353 -2.676) 4.422 7.392 ( -4.612 -0.209 3.546) 5.822 7.586 ( -9.934 -4.345 -4.468) 11.727 8.511 ( 2.165 -2.160 -0.037) 3.058 8.525 ( 1.944 -1.441 -0.787) 2.545 8.584 ( 2.201 -3.217 1.390) 4.138 8.665 ( -0.265 -3.582 -2.046) 4.134 8.979 ( -0.160 -2.292 1.476) 2.731 9.013 ( -0.275 -3.017 0.125) 3.032 9.044 ( 0.627 -3.419 1.238) 3.689 9.085 ( -0.878 -4.150 -0.494) 4.270 ======================= Grid point 87 (36/63) ======================= q-point: (-0.50 0.33 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( -1.845 8.205 0.391) 8.419 1.699 ( 1.845 8.205 0.391) 8.419 1.810 ( -3.243 5.320 0.072) 6.231 1.810 ( 3.243 5.320 0.072) 6.231 1.948 ( -5.715 10.520 1.793) 12.105 1.948 ( 5.715 10.520 1.793) 12.105 2.127 ( -1.442 4.830 -3.593) 6.191 2.127 ( 1.442 4.830 -3.593) 6.191 2.217 ( -2.550 -0.163 0.968) 2.732 2.217 ( 2.550 -0.163 0.968) 2.732 2.323 ( -4.224 1.256 1.730) 4.734 2.323 ( 4.224 1.256 1.730) 4.734 2.387 ( -0.406 0.247 0.625) 0.785 2.387 ( 0.406 0.247 0.625) 0.785 2.503 ( -3.318 -3.246 -1.152) 4.783 2.503 ( 3.318 -3.246 -1.152) 4.783 2.687 ( -1.263 1.892 -0.009) 2.275 2.687 ( 1.263 1.892 -0.009) 2.275 2.798 ( -1.106 1.529 -2.664) 3.264 2.798 ( 1.106 1.529 -2.664) 3.264 2.984 ( -2.268 3.841 0.891) 4.549 2.984 ( 2.268 3.841 0.891) 4.549 3.058 ( -2.374 4.455 -2.745) 5.746 3.058 ( 2.374 4.455 -2.745) 5.746 3.483 ( -1.039 7.606 1.730) 7.870 3.483 ( 1.039 7.606 1.730) 7.870 3.562 ( -1.777 5.827 0.243) 6.096 3.562 ( 1.777 5.827 0.243) 6.096 3.606 ( -1.384 5.603 4.773) 7.489 3.606 ( 1.384 5.603 4.773) 7.489 3.744 ( -1.187 6.878 1.247) 7.090 3.744 ( 1.187 6.878 1.247) 7.090 3.821 ( -2.613 10.502 0.663) 10.842 3.821 ( 2.613 10.502 0.663) 10.842 3.990 ( -3.110 9.277 -4.452) 10.749 3.990 ( 3.110 9.277 -4.452) 10.749 5.084 ( -0.376 2.316 2.667) 3.553 5.084 ( 0.376 2.316 2.667) 3.553 5.218 ( -1.726 1.982 -2.264) 3.469 5.218 ( 1.726 1.982 -2.264) 3.469 5.359 ( -1.543 0.443 -0.408) 1.657 5.359 ( 1.543 0.443 -0.408) 1.657 5.443 ( -1.174 0.837 -0.725) 1.614 5.443 ( 1.174 0.837 -0.725) 1.614 5.544 ( -0.799 2.717 3.979) 4.884 5.544 ( 0.799 2.717 3.979) 4.884 5.615 ( -1.274 -0.907 1.195) 1.968 5.615 ( 1.274 -0.907 1.195) 1.968 5.858 ( -2.437 -1.925 -1.543) 3.468 5.858 ( 2.437 -1.925 -1.543) 3.468 5.997 ( -1.095 -0.984 -2.988) 3.331 5.997 ( 1.095 -0.984 -2.988) 3.331 6.325 ( -5.165 0.723 -0.357) 5.228 6.325 ( 5.165 0.723 -0.357) 5.228 6.433 ( -2.388 -1.675 -0.970) 3.074 6.433 ( 2.388 -1.675 -0.970) 3.074 6.805 ( -0.026 2.604 0.087) 2.606 6.805 ( 0.026 2.604 0.087) 2.606 6.927 ( -1.384 -1.588 1.307) 2.479 6.927 ( 1.384 -1.588 1.307) 2.479 7.261 ( -5.930 1.568 1.981) 6.445 7.261 ( 5.930 1.568 1.981) 6.445 7.385 ( -7.673 -2.429 -2.363) 8.388 7.385 ( 7.673 -2.429 -2.363) 8.388 8.535 ( -0.362 -1.564 0.218) 1.620 8.535 ( 0.362 -1.564 0.218) 1.620 8.645 ( -2.055 -4.388 -0.943) 4.936 8.645 ( 2.055 -4.388 -0.943) 4.936 8.993 ( -1.226 -2.487 0.744) 2.871 8.993 ( 1.226 -2.487 0.744) 2.871 9.063 ( -1.040 -3.844 0.165) 3.986 9.063 ( 1.040 -3.844 0.165) 3.986 ======================= Grid point 90 (37/63) ======================= q-point: ( 0.00 0.42 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 0.000 5.793 3.117) 6.578 1.887 ( 0.000 5.539 1.788) 5.820 1.911 ( 0.000 2.629 -4.127) 4.893 1.976 ( 0.000 7.410 2.049) 7.688 1.980 ( 0.000 1.374 -2.432) 2.794 2.082 ( 0.000 3.925 1.456) 4.186 2.127 ( 0.000 1.000 -1.287) 1.629 2.208 ( 0.000 0.758 -1.260) 1.471 2.238 ( 0.000 0.729 1.600) 1.758 2.240 ( 0.000 0.481 -0.306) 0.570 2.264 ( 0.000 1.384 1.306) 1.903 2.332 ( 0.000 0.409 2.006) 2.048 2.339 ( 0.000 -2.484 -1.116) 2.723 2.373 ( 0.000 -2.502 -0.122) 2.505 2.591 ( 0.000 0.552 0.983) 1.127 2.602 ( 0.000 0.465 1.152) 1.242 2.666 ( 0.000 2.279 0.966) 2.476 2.765 ( 0.000 0.577 -0.522) 0.778 2.770 ( 0.000 -0.329 -0.239) 0.407 2.780 ( 0.000 -2.534 -2.785) 3.765 2.931 ( 0.000 0.879 0.528) 1.026 3.012 ( 0.000 -0.479 -2.416) 2.463 3.201 ( 0.000 7.248 -3.283) 7.956 3.217 ( 0.000 6.167 -2.539) 6.669 3.519 ( 0.000 -0.270 0.808) 0.852 3.522 ( 0.000 -0.475 0.709) 0.853 3.646 ( 0.000 5.091 4.743) 6.958 3.717 ( 0.000 4.162 2.973) 5.114 3.740 ( 0.000 4.148 -0.764) 4.217 3.760 ( 0.000 5.004 3.126) 5.900 3.773 ( 0.000 1.374 -0.686) 1.535 3.866 ( 0.000 0.205 0.580) 0.615 3.876 ( 0.000 11.291 0.715) 11.314 4.034 ( 0.000 4.157 -4.689) 6.267 4.164 ( 0.000 9.252 0.279) 9.256 4.217 ( 0.000 5.231 -2.106) 5.639 5.159 ( 0.000 3.538 2.229) 4.182 5.165 ( 0.000 3.184 1.544) 3.539 5.215 ( 0.000 2.221 -0.367) 2.251 5.270 ( 0.000 -0.742 -2.495) 2.603 5.322 ( 0.000 0.440 -0.485) 0.655 5.353 ( 0.000 -1.334 -1.292) 1.857 5.408 ( 0.000 -1.448 1.682) 2.219 5.459 ( 0.000 -1.958 -1.376) 2.393 5.540 ( 0.000 0.700 1.380) 1.547 5.570 ( 0.000 0.047 0.629) 0.631 5.641 ( 0.000 -0.353 4.937) 4.949 5.677 ( 0.000 -2.407 3.580) 4.314 5.815 ( 0.000 0.891 0.362) 0.962 5.902 ( 0.000 -1.709 -3.764) 4.134 6.010 ( 0.000 1.842 -0.120) 1.846 6.017 ( 0.000 1.885 -0.677) 2.003 6.117 ( 0.000 2.724 -1.334) 3.033 6.235 ( 0.000 -2.591 -4.998) 5.630 6.490 ( 0.000 -0.557 0.640) 0.848 6.498 ( 0.000 -0.994 0.299) 1.038 6.816 ( 0.000 4.000 0.110) 4.002 6.822 ( 0.000 3.427 -0.492) 3.462 6.922 ( 0.000 1.333 2.544) 2.871 6.951 ( 0.000 -1.122 1.183) 1.630 7.133 ( 0.000 -0.466 -0.101) 0.477 7.167 ( 0.000 -3.211 -1.180) 3.421 7.443 ( 0.000 0.309 1.360) 1.394 7.577 ( 0.000 -6.420 -3.916) 7.520 8.441 ( 0.000 -0.268 0.440) 0.515 8.469 ( 0.000 -1.262 -0.615) 1.404 8.554 ( 0.000 -0.204 0.641) 0.673 8.606 ( 0.000 -2.604 -1.405) 2.959 8.953 ( 0.000 -1.271 0.656) 1.430 8.958 ( 0.000 -1.509 0.314) 1.541 8.991 ( 0.000 -1.576 1.224) 1.995 9.022 ( 0.000 -2.933 -0.212) 2.940 ======================= Grid point 91 (38/63) ======================= q-point: ( 0.25 0.42 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 1.774 5.245 2.870) 6.237 1.868 ( -1.761 5.815 1.356) 6.226 1.920 ( 0.494 4.663 -2.621) 5.372 1.937 ( -1.115 2.438 -1.415) 3.032 2.031 ( 2.406 5.183 0.993) 5.800 2.111 ( 1.694 -0.436 0.416) 1.798 2.117 ( -0.429 0.133 0.784) 0.904 2.191 ( -2.274 3.240 -0.307) 3.970 2.200 ( -1.339 2.221 0.498) 2.641 2.262 ( 2.906 0.996 -1.327) 3.346 2.275 ( -0.235 -1.042 1.012) 1.471 2.328 ( -0.137 -1.499 0.569) 1.609 2.361 ( 1.570 -1.892 0.180) 2.465 2.398 ( 2.411 0.389 -0.365) 2.469 2.534 ( -4.130 2.153 0.811) 4.727 2.572 ( -3.729 0.728 -0.630) 3.851 2.681 ( 1.020 1.822 1.387) 2.507 2.736 ( -1.642 0.364 0.137) 1.688 2.772 ( 0.333 -1.772 -0.873) 2.003 2.788 ( 0.430 -2.138 -1.774) 2.811 2.970 ( 3.246 1.748 0.468) 3.716 3.043 ( 2.833 -0.284 -2.229) 3.616 3.162 ( -4.395 4.975 -1.408) 6.786 3.178 ( -2.335 4.757 -3.086) 6.132 3.543 ( 2.185 1.798 0.868) 2.960 3.557 ( 2.790 1.067 0.364) 3.009 3.641 ( -0.831 4.527 4.402) 6.368 3.694 ( -2.584 3.259 0.724) 4.222 3.719 ( -0.522 5.246 2.347) 5.771 3.743 ( -0.486 4.307 1.315) 4.529 3.810 ( 1.714 1.997 -0.545) 2.688 3.846 ( -0.496 1.942 -0.000) 2.005 3.939 ( 4.213 9.277 1.158) 10.255 4.069 ( 2.989 4.528 -3.928) 6.698 4.128 ( -3.260 9.561 0.585) 10.118 4.197 ( -1.899 5.208 -2.296) 6.000 5.150 ( -0.672 3.176 1.923) 3.773 5.154 ( -0.670 3.702 1.988) 4.256 5.224 ( 0.750 1.506 -0.902) 1.909 5.264 ( -0.629 -0.618 -2.307) 2.469 5.333 ( 1.042 0.403 -0.358) 1.173 5.360 ( 0.544 -0.731 -0.876) 1.264 5.413 ( 0.423 -1.569 0.844) 1.831 5.454 ( -0.612 -1.883 -1.296) 2.366 5.547 ( 0.718 0.447 1.817) 2.004 5.565 ( -0.135 0.270 1.798) 1.823 5.619 ( -1.784 -0.696 4.497) 4.888 5.639 ( -2.963 -1.808 3.379) 4.844 5.825 ( 1.164 1.716 -0.579) 2.152 5.925 ( 0.960 -1.111 -3.822) 4.095 5.946 ( -2.814 1.484 -1.686) 3.601 6.003 ( -1.149 0.032 -2.158) 2.445 6.218 ( 6.790 2.172 0.122) 7.130 6.294 ( 4.610 -1.453 -3.109) 5.747 6.456 ( -3.118 -0.096 0.759) 3.211 6.473 ( -2.376 -0.775 -0.045) 2.499 6.835 ( 1.293 3.004 0.019) 3.270 6.841 ( 1.848 3.198 0.020) 3.693 6.912 ( -0.787 0.888 2.043) 2.363 6.939 ( -1.105 -0.840 0.831) 1.618 7.165 ( 3.257 -0.434 0.314) 3.301 7.210 ( 3.897 -3.035 -1.278) 5.102 7.388 ( -4.815 -0.019 0.997) 4.917 7.488 ( -7.401 -4.964 -2.930) 9.380 8.481 ( 2.462 -0.835 0.117) 2.603 8.498 ( 2.614 -1.329 -0.671) 3.008 8.547 ( -0.433 -0.493 0.824) 1.053 8.601 ( -0.654 -2.741 -1.443) 3.166 8.948 ( 0.145 -0.796 0.944) 1.243 8.969 ( 0.236 -1.460 0.017) 1.479 8.989 ( 0.056 -1.966 1.044) 2.227 9.014 ( -0.700 -2.818 -0.107) 2.905 ======================= Grid point 92 (39/63) ======================= q-point: (-0.50 0.42 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( -2.297 4.807 2.103) 5.727 1.824 ( 2.297 4.807 2.103) 5.727 1.924 ( -0.304 4.840 -1.556) 5.093 1.924 ( 0.304 4.840 -1.556) 5.093 2.088 ( -2.660 -0.240 1.189) 2.924 2.088 ( 2.660 -0.240 1.189) 2.924 2.133 ( -1.803 3.231 -0.452) 3.727 2.133 ( 1.803 3.231 -0.452) 3.727 2.242 ( -2.679 0.385 1.104) 2.923 2.242 ( 2.679 0.385 1.104) 2.923 2.314 ( -1.558 -2.685 -0.895) 3.231 2.314 ( 1.558 -2.685 -0.895) 3.231 2.430 ( -5.057 3.323 0.390) 6.063 2.430 ( 5.057 3.323 0.390) 6.063 2.475 ( -4.646 0.830 -1.101) 4.846 2.475 ( 4.646 0.830 -1.101) 4.846 2.705 ( -1.327 0.534 1.183) 1.856 2.705 ( 1.327 0.534 1.183) 1.856 2.787 ( -0.640 -2.188 -1.353) 2.650 2.787 ( 0.640 -2.188 -1.353) 2.650 3.057 ( -4.985 3.427 0.120) 6.051 3.057 ( 4.985 3.427 0.120) 6.051 3.115 ( -3.529 1.227 -2.699) 4.609 3.115 ( 3.529 1.227 -2.699) 4.609 3.593 ( -1.719 4.125 1.607) 4.749 3.593 ( 1.719 4.125 1.607) 4.749 3.633 ( -2.470 2.258 1.106) 3.525 3.633 ( 2.470 2.258 1.106) 3.525 3.728 ( -0.905 5.193 2.045) 5.654 3.728 ( 0.905 5.193 2.045) 5.654 3.836 ( -0.749 1.343 -0.642) 1.667 3.836 ( 0.749 1.343 -0.642) 1.667 4.039 ( -4.927 9.885 1.099) 11.099 4.039 ( 4.927 9.885 1.099) 11.099 4.140 ( -3.385 5.015 -2.908) 6.713 4.140 ( 3.385 5.015 -2.908) 6.713 5.144 ( -0.185 3.487 1.972) 4.011 5.144 ( 0.185 3.487 1.972) 4.011 5.244 ( -1.124 0.190 -1.723) 2.066 5.244 ( 1.124 0.190 -1.723) 2.066 5.358 ( -0.972 0.225 -0.226) 1.023 5.358 ( 0.972 0.225 -0.226) 1.023 5.431 ( -1.332 -1.789 -0.715) 2.342 5.431 ( 1.332 -1.789 -0.715) 2.342 5.570 ( -0.615 0.315 3.453) 3.521 5.570 ( 0.615 0.315 3.452) 3.521 5.589 ( -0.189 -1.213 2.718) 2.983 5.589 ( 0.189 -1.213 2.718) 2.983 5.868 ( -2.890 2.420 -2.011) 4.272 5.868 ( 2.890 2.420 -2.011) 4.272 5.973 ( -1.791 -1.647 -3.247) 4.057 5.973 ( 1.791 -1.647 -3.247) 4.057 6.351 ( -4.603 1.617 0.102) 4.880 6.351 ( 4.603 1.617 0.102) 4.880 6.405 ( -3.217 -1.158 -0.507) 3.456 6.405 ( 3.217 -1.158 -0.507) 3.456 6.861 ( -0.697 2.734 0.593) 2.883 6.861 ( 0.697 2.734 0.593) 2.883 6.911 ( -1.213 -0.283 0.655) 1.407 6.911 ( 1.213 -0.283 0.655) 1.407 7.267 ( -6.036 -0.376 0.651) 6.083 7.267 ( 6.036 -0.376 0.651) 6.083 7.325 ( -7.089 -3.283 -1.702) 7.995 7.325 ( 7.089 -3.283 -1.702) 7.995 8.517 ( -1.037 -0.185 0.064) 1.055 8.517 ( 1.037 -0.185 0.064) 1.055 8.572 ( -2.194 -2.940 -0.674) 3.730 8.572 ( 2.194 -2.940 -0.674) 3.730 8.960 ( -0.781 -0.796 0.599) 1.266 8.960 ( 0.781 -0.796 0.599) 1.266 8.998 ( -0.700 -2.593 0.263) 2.698 8.998 ( 0.700 -2.593 0.263) 2.698 ======================= Grid point 95 (40/63) ======================= q-point: ( 0.00 -0.50 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( 0.000 -4.785 1.500) 5.015 1.870 ( 0.000 4.785 1.500) 5.015 1.959 ( 0.000 -2.326 -0.058) 2.326 1.959 ( 0.000 2.326 -0.058) 2.326 2.089 ( 0.000 -3.905 -2.827) 4.820 2.089 ( 0.000 3.905 -2.827) 4.820 2.202 ( 0.000 -3.625 -1.205) 3.820 2.202 ( 0.000 3.625 -1.205) 3.820 2.239 ( 0.000 -0.692 1.395) 1.557 2.239 ( 0.000 0.692 1.395) 1.557 2.271 ( 0.000 -2.095 0.536) 2.162 2.271 ( 0.000 2.095 0.536) 2.162 2.362 ( 0.000 -1.357 1.274) 1.861 2.362 ( 0.000 1.357 1.274) 1.861 2.600 ( 0.000 -0.425 1.613) 1.668 2.600 ( 0.000 0.425 1.613) 1.668 2.716 ( 0.000 -2.919 0.673) 2.995 2.716 ( 0.000 2.919 0.673) 2.995 2.771 ( 0.000 -0.189 -0.538) 0.570 2.771 ( 0.000 0.189 -0.538) 0.570 2.973 ( 0.000 -2.751 -0.905) 2.896 2.973 ( 0.000 2.751 -0.905) 2.896 3.279 ( 0.000 -0.283 -3.251) 3.263 3.279 ( 0.000 0.283 -3.251) 3.263 3.517 ( 0.000 -0.051 0.753) 0.754 3.517 ( 0.000 0.051 0.753) 0.754 3.741 ( 0.000 -3.834 1.793) 4.233 3.741 ( 0.000 3.834 1.793) 4.233 3.774 ( 0.000 -0.928 -0.646) 1.131 3.774 ( 0.000 0.928 -0.646) 1.131 3.833 ( 0.000 -2.807 2.385) 3.683 3.833 ( 0.000 2.807 2.385) 3.683 4.038 ( 0.000 -4.092 -1.703) 4.432 4.038 ( 0.000 4.092 -1.703) 4.432 4.264 ( 0.000 -0.935 -1.187) 1.511 4.264 ( 0.000 0.935 -1.187) 1.511 5.219 ( 0.000 -2.554 0.613) 2.627 5.219 ( 0.000 2.554 0.613) 2.627 5.229 ( 0.000 -2.282 0.316) 2.304 5.229 ( 0.000 2.282 0.316) 2.304 5.331 ( 0.000 -0.573 -0.242) 0.622 5.331 ( 0.000 0.573 -0.242) 0.622 5.414 ( 0.000 -2.027 -0.852) 2.199 5.414 ( 0.000 2.028 -0.852) 2.199 5.557 ( 0.000 -0.988 1.556) 1.843 5.557 ( 0.000 0.988 1.556) 1.843 5.645 ( 0.000 -0.874 4.352) 4.439 5.645 ( 0.000 0.874 4.352) 4.439 5.856 ( 0.000 -2.613 -1.822) 3.186 5.856 ( 0.000 2.613 -1.822) 3.186 6.035 ( 0.000 -0.292 -0.327) 0.438 6.035 ( 0.000 0.292 -0.327) 0.438 6.179 ( 0.000 -3.102 -3.140) 4.414 6.179 ( 0.000 3.102 -3.140) 4.414 6.487 ( 0.000 -0.220 0.441) 0.493 6.487 ( 0.000 0.220 0.441) 0.493 6.873 ( 0.000 -0.144 -0.309) 0.341 6.873 ( 0.000 0.144 -0.309) 0.341 6.928 ( 0.000 -0.172 1.809) 1.817 6.928 ( 0.000 0.172 1.809) 1.817 7.126 ( 0.000 -0.473 -0.567) 0.739 7.126 ( 0.000 0.473 -0.567) 0.739 7.476 ( 0.000 -3.382 -1.368) 3.648 7.476 ( 0.000 3.382 -1.368) 3.648 8.448 ( 0.000 -0.804 0.192) 0.827 8.448 ( 0.000 0.804 0.192) 0.827 8.566 ( 0.000 -1.351 -0.676) 1.511 8.566 ( 0.000 1.351 -0.676) 1.511 8.942 ( 0.000 -0.135 0.500) 0.518 8.942 ( 0.000 0.135 0.500) 0.518 8.983 ( 0.000 -0.867 0.407) 0.958 8.983 ( 0.000 0.867 0.407) 0.958 ======================= Grid point 97 (41/63) ======================= q-point: ( 0.25 -0.50 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 1.050 -4.572 1.734) 5.001 1.880 ( 1.050 4.572 1.734) 5.001 1.954 ( -1.051 -2.633 -0.148) 2.839 1.954 ( -1.051 2.633 -0.148) 2.839 2.094 ( 1.140 -3.476 -1.463) 3.940 2.094 ( 1.140 3.476 -1.463) 3.940 2.178 ( -1.946 -4.251 -0.957) 4.772 2.178 ( -1.946 4.251 -0.957) 4.772 2.239 ( 0.474 -2.617 1.214) 2.924 2.239 ( 0.474 2.617 1.214) 2.924 2.280 ( -0.383 -1.625 0.736) 1.825 2.280 ( -0.383 1.625 0.736) 1.825 2.389 ( 3.167 -1.497 0.097) 3.505 2.389 ( 3.167 1.497 0.097) 3.505 2.572 ( -2.970 -1.168 0.013) 3.191 2.572 ( -2.970 1.168 0.013) 3.191 2.722 ( 0.425 -2.255 0.640) 2.382 2.722 ( 0.425 2.255 0.640) 2.382 2.752 ( -1.168 -1.173 -0.132) 1.661 2.752 ( -1.168 1.173 -0.132) 1.661 3.014 ( 3.612 -2.233 -0.482) 4.274 3.014 ( 3.612 2.233 -0.482) 4.274 3.219 ( -4.750 -0.545 -2.124) 5.231 3.219 ( -4.750 0.545 -2.124) 5.231 3.567 ( 3.808 -0.325 0.323) 3.836 3.567 ( 3.808 0.325 0.323) 3.836 3.712 ( -2.419 -1.803 1.754) 3.489 3.712 ( -2.419 1.803 1.754) 3.489 3.789 ( 1.052 -1.197 -0.427) 1.650 3.789 ( 1.052 1.197 -0.427) 1.650 3.825 ( -0.534 -2.028 1.159) 2.396 3.825 ( -0.534 2.028 1.159) 2.396 4.082 ( 3.654 -3.536 -1.050) 5.192 4.082 ( 3.654 3.536 -1.050) 5.192 4.238 ( -2.405 -1.452 -0.988) 2.978 4.238 ( -2.405 1.452 -0.988) 2.978 5.213 ( -0.363 -2.566 0.593) 2.659 5.213 ( -0.363 2.566 0.593) 2.659 5.223 ( -0.511 -2.646 0.314) 2.713 5.223 ( -0.511 2.646 0.314) 2.713 5.349 ( 1.540 -1.116 -0.355) 1.935 5.349 ( 1.540 1.116 -0.355) 1.935 5.411 ( -0.518 -1.872 -0.837) 2.115 5.411 ( -0.518 1.872 -0.837) 2.115 5.558 ( 0.217 -0.701 1.895) 2.032 5.558 ( 0.217 0.701 1.895) 2.032 5.616 ( -2.278 -0.515 4.159) 4.770 5.616 ( -2.278 0.516 4.159) 4.770 5.878 ( 1.889 -2.951 -2.048) 4.058 5.878 ( 1.889 2.951 -2.048) 4.058 5.988 ( -3.038 -1.665 -2.247) 4.129 5.988 ( -3.038 1.665 -2.247) 4.129 6.261 ( 5.896 -1.944 -1.152) 6.314 6.261 ( 5.896 1.944 -1.152) 6.314 6.461 ( -2.508 -0.472 0.376) 2.580 6.461 ( -2.508 0.472 0.376) 2.580 6.881 ( 0.771 -0.463 -0.080) 0.903 6.881 ( 0.771 0.463 -0.080) 0.903 6.921 ( -0.676 -0.430 1.404) 1.616 6.921 ( -0.676 0.430 1.404) 1.616 7.164 ( 3.659 -1.020 -0.528) 3.836 7.164 ( 3.659 1.021 -0.528) 3.836 7.409 ( -5.734 -2.524 -1.117) 6.363 7.409 ( -5.734 2.524 -1.117) 6.364 8.478 ( 2.450 -0.528 0.026) 2.506 8.478 ( 2.450 0.528 0.026) 2.506 8.558 ( -0.810 -1.460 -0.553) 1.759 8.558 ( -0.810 1.460 -0.553) 1.759 8.948 ( 0.536 -0.653 0.469) 0.966 8.948 ( 0.536 0.653 0.469) 0.966 8.977 ( -0.562 -0.798 0.399) 1.054 8.977 ( -0.562 0.798 0.399) 1.054 ======================= Grid point 99 (42/63) ======================= q-point: (-0.50 -0.50 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( -2.001 -4.189 1.309) 4.823 1.915 ( 1.750 -4.161 1.309) 4.700 1.915 ( -1.750 4.161 1.309) 4.700 1.915 ( 2.001 4.189 1.309) 4.823 2.134 ( -2.175 -4.572 -1.192) 5.202 2.134 ( 2.106 -4.564 -1.192) 5.166 2.134 ( -2.106 4.564 -1.192) 5.166 2.134 ( 2.175 4.572 -1.192) 5.202 2.258 ( -1.134 -2.602 1.035) 3.021 2.258 ( 1.042 -2.593 1.035) 2.980 2.258 ( -1.042 2.593 1.035) 2.980 2.258 ( 1.134 2.602 1.035) 3.021 2.482 ( -5.041 -1.119 -0.757) 5.218 2.482 ( -5.016 1.091 -0.757) 5.189 2.482 ( 5.016 -1.091 -0.757) 5.189 2.482 ( 5.041 1.119 -0.757) 5.218 2.733 ( -0.559 -2.485 0.291) 2.564 2.733 ( 0.472 -2.481 0.291) 2.542 2.733 ( -0.472 2.481 0.291) 2.542 2.733 ( 0.559 2.485 0.291) 2.564 3.110 ( -5.263 -1.611 -0.867) 5.572 3.110 ( -5.166 1.531 -0.867) 5.458 3.110 ( 5.166 -1.531 -0.867) 5.458 3.110 ( 5.263 1.611 -0.867) 5.572 3.647 ( -3.474 -0.895 0.903) 3.699 3.647 ( -2.994 0.162 0.903) 3.131 3.647 ( 2.994 -0.162 0.903) 3.131 3.647 ( 3.474 0.895 0.903) 3.699 3.811 ( -0.551 -3.124 0.119) 3.174 3.811 ( 0.357 -3.116 0.119) 3.139 3.811 ( -0.357 3.116 0.119) 3.139 3.811 ( 0.551 3.124 0.119) 3.174 4.168 ( -4.097 -2.554 -0.738) 4.884 4.168 ( 3.893 -2.473 -0.738) 4.671 4.168 ( -3.893 2.473 -0.738) 4.671 4.168 ( 4.097 2.554 -0.738) 4.884 5.213 ( -0.342 -3.014 0.453) 3.067 5.213 ( 0.338 -3.014 0.453) 3.067 5.213 ( -0.338 3.014 0.453) 3.067 5.213 ( 0.342 3.014 0.453) 3.067 5.386 ( -1.427 -2.246 -0.680) 2.746 5.386 ( 0.617 -2.152 -0.680) 2.340 5.386 ( -0.617 2.152 -0.680) 2.340 5.386 ( 1.427 2.246 -0.680) 2.746 5.574 ( -1.373 -0.260 3.129) 3.427 5.574 ( -1.274 0.046 3.129) 3.379 5.574 ( 1.274 -0.046 3.129) 3.379 5.574 ( 1.373 0.260 3.129) 3.427 5.927 ( -2.684 -2.914 -2.661) 4.772 5.927 ( 2.529 -2.879 -2.661) 4.665 5.927 ( -2.529 2.879 -2.661) 4.665 5.927 ( 2.684 2.914 -2.661) 4.772 6.381 ( -4.933 -1.214 0.013) 5.080 6.381 ( -4.397 0.473 0.013) 4.422 6.381 ( 4.397 -0.473 0.013) 4.422 6.381 ( 4.933 1.214 0.013) 5.080 6.902 ( -0.858 -1.037 0.574) 1.463 6.902 ( 0.170 -0.948 0.574) 1.121 6.902 ( -0.170 0.948 0.574) 1.121 6.902 ( 0.858 1.037 0.574) 1.463 7.273 ( -6.413 -1.476 -0.690) 6.617 7.273 ( -6.366 1.425 -0.690) 6.560 7.273 ( 6.366 -1.425 -0.690) 6.560 7.273 ( 6.413 1.477 -0.690) 6.617 8.529 ( -1.944 -1.319 -0.276) 2.366 8.529 ( 0.360 -0.910 -0.276) 1.016 8.529 ( -0.360 0.910 -0.276) 1.016 8.529 ( 1.944 1.319 -0.276) 2.366 8.962 ( -0.678 -0.979 0.414) 1.261 8.962 ( 0.391 -0.939 0.414) 1.098 8.962 ( -0.391 0.939 0.414) 1.098 8.962 ( 0.678 0.979 0.414) 1.261 ======================= Grid point 130 (43/63) ======================= 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 0.000 0.000 -19.318) 19.318 0.887 ( 0.000 0.000 19.318) 19.318 0.965 ( 0.000 0.000 -23.480) 23.480 0.965 ( 0.000 0.000 23.480) 23.480 1.631 ( 0.000 0.000 -33.445) 33.445 1.631 ( 0.000 0.000 33.445) 33.445 1.719 ( 0.000 0.000 -2.438) 2.438 1.719 ( 0.000 0.000 2.438) 2.438 1.859 ( 0.000 0.000 -5.360) 5.360 1.859 ( 0.000 0.000 5.360) 5.360 1.891 ( 0.000 0.000 -0.995) 0.995 1.891 ( 0.000 0.000 0.995) 0.995 2.036 ( 0.000 0.000 -2.845) 2.845 2.036 ( 0.000 0.000 2.845) 2.845 2.277 ( 0.000 0.000 -0.210) 0.210 2.277 ( 0.000 0.000 0.210) 0.210 2.379 ( 0.000 0.000 -8.929) 8.929 2.379 ( 0.000 0.000 8.929) 8.929 2.682 ( 0.000 0.000 -4.618) 4.618 2.682 ( 0.000 0.000 4.618) 4.618 2.729 ( 0.000 0.000 -4.960) 4.960 2.729 ( 0.000 0.000 4.960) 4.960 2.779 ( 0.000 0.000 -4.009) 4.009 2.779 ( 0.000 0.000 4.009) 4.009 2.989 ( 0.000 0.000 -2.993) 2.993 2.989 ( 0.000 0.000 2.993) 2.993 3.228 ( 0.000 0.000 -3.595) 3.595 3.228 ( 0.000 0.000 3.595) 3.595 3.320 ( 0.000 0.000 -3.288) 3.288 3.320 ( 0.000 0.000 3.288) 3.288 3.558 ( 0.000 0.000 -0.110) 0.110 3.558 ( 0.000 0.000 0.110) 0.110 3.687 ( 0.000 0.000 -0.252) 0.252 3.687 ( 0.000 0.000 0.252) 0.252 4.000 ( 0.000 0.000 -11.737) 11.737 4.000 ( 0.000 0.000 11.737) 11.737 4.857 ( 0.000 0.000 -2.026) 2.026 4.857 ( 0.000 0.000 2.026) 2.026 4.916 ( 0.000 0.000 -1.503) 1.503 4.916 ( 0.000 0.000 1.503) 1.503 5.062 ( 0.000 0.000 -1.680) 1.680 5.062 ( 0.000 0.000 1.680) 1.680 5.108 ( 0.000 0.000 -4.116) 4.116 5.108 ( 0.000 0.000 4.116) 4.116 5.112 ( 0.000 0.000 -1.318) 1.318 5.112 ( 0.000 0.000 1.318) 1.318 5.411 ( 0.000 0.000 -6.721) 6.721 5.411 ( 0.000 0.000 6.721) 6.721 5.924 ( 0.000 0.000 -1.936) 1.936 5.924 ( 0.000 0.000 1.936) 1.936 6.210 ( 0.000 0.000 -4.542) 4.542 6.210 ( 0.000 0.000 4.542) 4.542 6.433 ( 0.000 0.000 -0.488) 0.488 6.433 ( 0.000 0.000 0.488) 0.488 6.443 ( 0.000 0.000 -0.144) 0.144 6.443 ( 0.000 0.000 0.144) 0.144 6.692 ( 0.000 0.000 -2.099) 2.099 6.692 ( 0.000 0.000 2.099) 2.099 6.949 ( 0.000 0.000 -3.588) 3.588 6.949 ( 0.000 0.000 3.588) 3.588 7.107 ( 0.000 0.000 -3.516) 3.516 7.107 ( 0.000 0.000 3.516) 3.516 7.697 ( 0.000 0.000 -1.779) 1.779 7.697 ( 0.000 0.000 1.779) 1.779 8.653 ( 0.000 0.000 -1.335) 1.335 8.653 ( 0.000 0.000 1.335) 1.335 8.815 ( 0.000 0.000 -3.096) 3.096 8.815 ( 0.000 0.000 3.096) 3.096 9.270 ( 0.000 0.000 -1.390) 1.390 9.270 ( 0.000 0.000 1.390) 1.390 9.438 ( 0.000 0.000 -4.661) 4.661 9.438 ( 0.000 0.000 4.661) 4.661 ======================= Grid point 132 (44/63) ======================= q-point: ( 0.25 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 9.689 0.000 -16.233) 18.905 0.996 ( 9.689 0.000 16.233) 18.905 1.071 ( 9.442 0.000 -19.406) 21.581 1.071 ( 9.442 0.000 19.406) 21.581 1.529 ( -12.732 0.000 -6.477) 14.285 1.529 ( -12.732 0.000 6.477) 14.285 1.648 ( -10.306 0.000 -8.385) 13.287 1.648 ( -10.306 0.000 8.385) 13.287 1.832 ( 11.751 0.000 -28.587) 30.908 1.832 ( 11.751 0.000 28.587) 30.908 2.029 ( 7.774 0.000 -1.716) 7.962 2.029 ( 7.774 0.000 1.716) 7.962 2.144 ( 6.864 0.000 -2.685) 7.371 2.144 ( 6.864 0.000 2.685) 7.371 2.252 ( -2.369 0.000 -0.757) 2.487 2.252 ( -2.369 0.000 0.757) 2.487 2.354 ( -1.990 0.000 -7.117) 7.390 2.354 ( -1.990 0.000 7.117) 7.390 2.717 ( 1.302 0.000 -4.000) 4.207 2.717 ( 1.302 0.000 4.000) 4.207 2.732 ( 0.279 0.000 -4.160) 4.170 2.732 ( 0.279 0.000 4.160) 4.170 2.774 ( -0.382 0.000 -3.480) 3.500 2.774 ( -0.382 0.000 3.480) 3.500 2.909 ( -14.384 0.000 -5.994) 15.583 2.909 ( -14.384 0.000 5.994) 15.583 2.981 ( -6.365 0.000 -2.765) 6.940 2.981 ( -6.365 0.000 2.765) 6.940 3.407 ( 2.819 0.000 -3.037) 4.143 3.407 ( 2.819 0.000 3.037) 4.143 3.608 ( 0.741 0.000 -2.743) 2.841 3.608 ( 0.741 0.000 2.743) 2.841 3.711 ( 4.130 0.000 -1.527) 4.404 3.711 ( 4.130 0.000 1.527) 4.404 3.963 ( -2.912 0.000 -6.578) 7.194 3.963 ( -2.912 0.000 6.578) 7.194 4.867 ( 0.888 0.000 -1.865) 2.066 4.867 ( 0.888 0.000 1.865) 2.066 4.909 ( -0.701 0.000 -1.472) 1.631 4.909 ( -0.701 0.000 1.472) 1.631 5.068 ( 0.426 0.000 -1.305) 1.373 5.068 ( 0.426 0.000 1.305) 1.373 5.110 ( -0.144 0.000 -1.062) 1.072 5.110 ( -0.144 0.000 1.062) 1.072 5.143 ( 2.355 0.000 -4.310) 4.912 5.143 ( 2.355 0.000 4.310) 4.912 5.401 ( -0.492 0.000 -5.426) 5.448 5.401 ( -0.492 0.000 5.426) 5.448 5.972 ( 3.803 0.000 -0.436) 3.828 5.972 ( 3.803 0.000 0.436) 3.828 6.174 ( -2.997 0.000 -4.099) 5.077 6.174 ( -2.997 0.000 4.099) 5.077 6.434 ( 0.075 0.000 -0.438) 0.444 6.434 ( 0.075 0.000 0.438) 0.444 6.442 ( -0.115 0.000 -0.200) 0.231 6.442 ( -0.115 0.000 0.200) 0.231 6.689 ( -0.105 0.000 -1.511) 1.515 6.689 ( -0.105 0.000 1.511) 1.515 6.906 ( -3.082 0.000 -3.304) 4.519 6.906 ( -3.082 0.000 3.304) 4.519 7.151 ( 3.300 0.000 -1.949) 3.833 7.151 ( 3.300 0.000 1.949) 3.833 7.595 ( -6.578 0.000 -2.615) 7.079 7.595 ( -6.578 0.000 2.615) 7.079 8.682 ( 1.300 0.000 -1.070) 1.684 8.682 ( 1.300 0.000 1.070) 1.684 8.906 ( 6.192 0.000 -2.187) 6.567 8.906 ( 6.192 0.000 2.187) 6.567 9.276 ( 0.570 0.000 -2.325) 2.393 9.276 ( 0.570 0.000 2.325) 2.393 9.421 ( -1.444 0.000 -3.976) 4.230 9.421 ( -1.444 0.000 3.976) 4.230 ======================= Grid point 134 (45/63) ======================= q-point: (-0.50 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( -0.000 0.000 -0.000) 0.000 1.235 ( 0.000 0.000 -0.000) 0.000 1.262 ( -0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.263 ( -0.000 0.000 -0.000) 0.000 1.263 ( 0.000 0.000 -0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.434 ( -0.000 0.000 0.000) 0.000 2.041 ( 0.000 0.000 -0.000) 0.000 2.041 ( 0.000 0.000 0.000) 0.000 2.147 ( -0.000 0.000 0.000) 0.000 2.147 ( -0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 -0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.244 ( -0.000 0.000 0.000) 0.000 2.244 ( 0.000 0.000 0.000) 0.000 2.432 ( -0.000 0.000 -0.000) 0.000 2.432 ( 0.000 0.000 -0.000) 0.000 2.468 ( -0.000 0.000 0.000) 0.000 2.468 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 -0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 -0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 3.439 ( 0.000 0.000 0.000) 0.000 3.439 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.795 ( 0.000 0.000 0.000) 0.000 3.795 ( 0.000 0.000 0.000) 0.000 3.909 ( -0.000 0.000 0.000) 0.000 3.909 ( 0.000 0.000 0.000) 0.000 4.889 ( -0.000 0.000 -0.000) 0.000 4.889 ( -0.000 0.000 0.000) 0.000 4.890 ( 0.000 0.000 -0.000) 0.000 4.890 ( 0.000 0.000 0.000) 0.000 5.074 ( 0.000 0.000 -0.000) 0.000 5.074 ( 0.000 0.000 0.000) 0.000 5.108 ( 0.000 0.000 -0.000) 0.000 5.108 ( 0.000 0.000 0.000) 0.000 5.171 ( 0.000 0.000 0.000) 0.000 5.171 ( 0.000 0.000 0.000) 0.000 5.397 ( 0.000 0.000 0.000) 0.000 5.397 ( 0.000 0.000 0.000) 0.000 6.034 ( 0.000 0.000 0.000) 0.000 6.034 ( 0.000 0.000 0.000) 0.000 6.122 ( 0.000 0.000 0.000) 0.000 6.122 ( -0.000 0.000 0.000) 0.000 6.435 ( 0.000 0.000 -0.000) 0.000 6.435 ( -0.000 0.000 0.000) 0.000 6.440 ( 0.000 0.000 -0.000) 0.000 6.440 ( 0.000 0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 6.865 ( 0.000 0.000 0.000) 0.000 6.865 ( 0.000 0.000 0.000) 0.000 7.197 ( 0.000 0.000 0.000) 0.000 7.197 ( 0.000 0.000 0.000) 0.000 7.514 ( 0.000 0.000 0.000) 0.000 7.514 ( 0.000 0.000 0.000) 0.000 8.695 ( 0.000 0.000 0.000) 0.000 8.695 ( 0.000 0.000 0.000) 0.000 8.979 ( 0.000 0.000 0.000) 0.000 8.979 ( 0.000 0.000 0.000) 0.000 9.287 ( 0.000 0.000 0.000) 0.000 9.287 ( 0.000 0.000 0.000) 0.000 9.399 ( 0.000 0.000 0.000) 0.000 9.399 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 140 (46/63) ======================= q-point: ( 0.00 0.08 -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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 0.000 5.374 -17.912) 18.701 0.939 ( 0.000 5.374 17.912) 18.701 1.035 ( 0.000 6.932 -19.608) 20.797 1.035 ( 0.000 6.932 19.608) 20.797 1.721 ( 0.000 10.630 -16.983) 20.036 1.721 ( 0.000 10.630 16.983) 20.036 1.845 ( 0.000 5.284 -0.583) 5.316 1.845 ( 0.000 5.284 0.583) 5.316 1.885 ( 0.000 5.462 -12.627) 13.757 1.885 ( 0.000 5.462 12.627) 13.757 1.961 ( 0.000 4.856 -0.150) 4.858 1.961 ( 0.000 4.856 0.150) 4.858 2.071 ( 0.000 6.582 -5.136) 8.349 2.071 ( 0.000 6.582 5.136) 8.349 2.352 ( 0.000 6.308 -0.807) 6.359 2.352 ( 0.000 6.308 0.807) 6.359 2.394 ( 0.000 1.499 -8.169) 8.306 2.394 ( 0.000 1.499 8.169) 8.306 2.638 ( 0.000 -2.595 -3.322) 4.215 2.638 ( 0.000 -2.595 3.322) 4.215 2.787 ( 0.000 5.405 -3.642) 6.517 2.787 ( 0.000 5.405 3.642) 6.517 2.859 ( 0.000 6.140 -1.974) 6.450 2.859 ( 0.000 6.140 1.974) 6.450 2.970 ( 0.000 -1.635 -3.110) 3.513 2.970 ( 0.000 -1.635 3.110) 3.513 3.264 ( 0.000 3.473 -2.902) 4.525 3.264 ( 0.000 3.473 2.902) 4.525 3.330 ( 0.000 1.322 -2.135) 2.511 3.330 ( 0.000 1.322 2.135) 2.511 3.546 ( 0.000 -0.760 -0.231) 0.794 3.546 ( 0.000 -0.760 0.231) 0.794 3.667 ( 0.000 -1.743 -0.383) 1.784 3.667 ( 0.000 -1.743 0.383) 1.784 3.863 ( 0.000 -8.688 -4.489) 9.779 3.863 ( 0.000 -8.688 4.489) 9.779 4.975 ( 0.000 7.293 -0.328) 7.300 4.975 ( 0.000 7.293 0.328) 7.300 4.980 ( 0.000 4.360 -0.196) 4.364 4.980 ( 0.000 4.360 0.196) 4.364 5.068 ( 0.000 -0.147 -2.520) 2.524 5.068 ( 0.000 -0.147 2.520) 2.524 5.169 ( 0.000 8.695 -2.433) 9.029 5.169 ( 0.000 8.695 2.433) 9.029 5.268 ( 0.000 12.107 -5.024) 13.108 5.268 ( 0.000 12.107 5.024) 13.108 5.421 ( 0.000 1.034 -6.586) 6.667 5.421 ( 0.000 1.034 6.586) 6.667 5.922 ( 0.000 -0.113 -1.922) 1.925 5.922 ( 0.000 -0.113 1.922) 1.925 6.192 ( 0.000 -1.456 -4.998) 5.206 6.192 ( 0.000 -1.456 4.998) 5.206 6.373 ( 0.000 -6.104 -2.194) 6.487 6.373 ( 0.000 -6.104 2.194) 6.487 6.497 ( 0.000 5.629 -0.798) 5.685 6.497 ( 0.000 5.629 0.798) 5.685 6.675 ( 0.000 -1.763 -1.700) 2.449 6.675 ( 0.000 -1.763 1.700) 2.449 7.006 ( 0.000 4.302 -2.452) 4.952 7.006 ( 0.000 4.302 2.452) 4.952 7.082 ( 0.000 -2.511 -3.849) 4.596 7.082 ( 0.000 -2.511 3.849) 4.596 7.682 ( 0.000 -1.188 -1.718) 2.089 7.682 ( 0.000 -1.188 1.718) 2.089 8.632 ( 0.000 -2.043 -1.197) 2.367 8.632 ( 0.000 -2.043 1.197) 2.367 8.791 ( 0.000 -2.190 -3.494) 4.124 8.791 ( 0.000 -2.190 3.494) 4.124 9.242 ( 0.000 -2.768 -0.959) 2.929 9.242 ( 0.000 -2.768 0.959) 2.929 9.378 ( 0.000 -5.216 -2.223) 5.670 9.378 ( 0.000 -5.216 2.223) 5.670 ======================= Grid point 142 (47/63) ======================= q-point: ( 0.25 0.08 -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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 9.647 5.384 -15.228) 18.813 1.046 ( 9.647 5.384 15.228) 18.813 1.152 ( 9.812 7.239 -16.136) 20.226 1.152 ( 9.812 7.239 16.136) 20.226 1.602 ( -12.411 6.508 -5.160) 14.934 1.602 ( -12.411 6.508 5.160) 14.934 1.695 ( -11.377 4.320 -6.889) 13.984 1.695 ( -11.377 4.320 6.889) 13.984 1.917 ( 10.585 8.758 -19.265) 23.662 1.917 ( 10.585 8.758 19.265) 23.662 2.117 ( 5.297 3.803 -2.514) 6.989 2.117 ( 5.297 3.803 2.514) 6.989 2.158 ( 7.656 6.104 -3.319) 10.338 2.158 ( 7.656 6.104 3.319) 10.338 2.327 ( -2.161 5.640 -0.932) 6.111 2.327 ( -2.161 5.640 0.932) 6.111 2.384 ( -0.524 3.553 -7.123) 7.977 2.384 ( -0.524 3.553 7.123) 7.977 2.662 ( 1.002 -3.055 -2.036) 3.806 2.662 ( 1.002 -3.055 2.036) 3.806 2.777 ( -1.174 4.035 -2.639) 4.962 2.777 ( -1.174 4.035 2.639) 4.962 2.862 ( -0.351 5.569 -1.747) 5.848 2.862 ( -0.351 5.569 1.747) 5.848 2.934 ( -4.744 1.601 -2.197) 5.468 2.934 ( -4.744 1.601 2.197) 5.468 2.997 ( -13.067 3.731 -7.255) 15.405 2.997 ( -13.067 3.731 7.255) 15.405 3.420 ( 2.628 1.371 -2.696) 4.007 3.420 ( 2.628 1.371 2.696) 4.007 3.598 ( 0.243 -0.736 -2.639) 2.750 3.598 ( 0.243 -0.736 2.639) 2.750 3.674 ( 3.818 -2.938 -1.319) 4.995 3.674 ( 3.818 -2.938 1.319) 4.995 3.870 ( -0.220 -6.519 -2.636) 7.035 3.870 ( -0.220 -6.519 2.636) 7.035 4.971 ( -0.207 6.729 -0.394) 6.744 4.971 ( -0.207 6.729 0.394) 6.744 4.978 ( -0.087 5.331 -0.467) 5.352 4.978 ( -0.087 5.331 0.467) 5.352 5.101 ( 2.424 0.692 -1.816) 3.107 5.101 ( 2.424 0.692 1.816) 3.107 5.161 ( -0.430 8.284 -2.285) 8.604 5.161 ( -0.430 8.284 2.285) 8.604 5.241 ( -2.233 8.479 -3.405) 9.406 5.241 ( -2.233 8.479 3.405) 9.406 5.414 ( -0.249 1.454 -5.056) 5.267 5.414 ( -0.249 1.454 5.056) 5.267 5.970 ( 3.673 -0.177 -0.284) 3.689 5.970 ( 3.673 -0.177 0.284) 3.689 6.151 ( -3.159 -2.109 -4.328) 5.758 6.151 ( -3.159 -2.109 4.328) 5.758 6.399 ( 1.793 -3.937 -1.536) 4.591 6.399 ( 1.793 -3.937 1.536) 4.591 6.484 ( -1.177 3.999 -0.597) 4.211 6.484 ( -1.177 3.999 0.597) 4.211 6.683 ( 0.755 -0.434 -1.251) 1.525 6.683 ( 0.755 -0.434 1.251) 1.525 6.969 ( -2.709 5.387 -1.521) 6.219 6.969 ( -2.709 5.387 1.521) 6.219 7.121 ( 3.028 -2.812 -2.090) 4.631 7.121 ( 3.028 -2.812 2.090) 4.631 7.573 ( -7.261 -1.826 -0.630) 7.514 7.573 ( -7.261 -1.826 0.630) 7.514 8.663 ( 1.397 -1.768 -0.925) 2.435 8.663 ( 1.397 -1.768 0.925) 2.435 8.871 ( 5.774 -3.326 -1.220) 6.774 8.871 ( 5.774 -3.326 1.220) 6.774 9.243 ( 0.123 -3.125 -2.027) 3.727 9.243 ( 0.123 -3.125 2.027) 3.727 9.365 ( -0.954 -4.843 -2.155) 5.386 9.365 ( -0.954 -4.843 2.155) 5.386 ======================= Grid point 144 (48/63) ======================= q-point: (-0.50 0.08 -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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -0.000 4.511 -0.000) 4.511 1.265 ( 0.000 4.511 -0.000) 4.511 1.331 ( -0.000 7.902 0.000) 7.902 1.331 ( 0.000 7.902 0.000) 7.902 1.369 ( -0.000 5.986 -0.000) 5.986 1.369 ( -0.000 5.986 0.000) 5.986 1.485 ( 0.000 5.568 0.000) 5.568 1.485 ( 0.000 5.568 0.000) 5.568 2.112 ( 0.000 6.853 -0.000) 6.853 2.112 ( 0.000 6.853 0.000) 6.853 2.148 ( 0.000 1.972 0.000) 1.972 2.148 ( 0.000 1.972 0.000) 1.972 2.268 ( -0.000 6.662 0.000) 6.662 2.268 ( 0.000 6.662 0.000) 6.662 2.285 ( 0.000 2.008 0.000) 2.008 2.285 ( 0.000 2.008 0.000) 2.008 2.491 ( -0.000 2.557 -0.000) 2.557 2.491 ( 0.000 2.557 0.000) 2.557 2.510 ( 0.000 7.340 0.000) 7.340 2.510 ( 0.000 7.340 0.000) 7.340 2.747 ( 0.000 -0.194 0.000) 0.194 2.747 ( 0.000 -0.194 0.000) 0.194 2.799 ( -0.000 5.295 -0.000) 5.295 2.799 ( 0.000 5.295 0.000) 5.295 2.901 ( 0.000 6.742 -0.000) 6.742 2.901 ( -0.000 6.742 0.000) 6.742 2.908 ( 0.000 -0.430 -0.000) 0.430 2.908 ( 0.000 -0.430 0.000) 0.430 3.449 ( 0.000 1.159 0.000) 1.159 3.449 ( 0.000 1.159 0.000) 1.159 3.581 ( 0.000 -1.249 0.000) 1.249 3.581 ( 0.000 -1.249 0.000) 1.249 3.751 ( 0.000 -3.322 0.000) 3.322 3.751 ( 0.000 -3.322 0.000) 3.322 3.850 ( -0.000 -4.764 0.000) 4.764 3.850 ( 0.000 -4.764 0.000) 4.764 4.969 ( 0.000 6.065 0.000) 6.065 4.969 ( 0.000 6.065 0.000) 6.065 4.977 ( 0.000 6.521 -0.000) 6.521 4.977 ( 0.000 6.521 0.000) 6.521 5.130 ( 0.000 4.325 0.000) 4.325 5.130 ( 0.000 4.325 0.000) 4.325 5.169 ( 0.000 5.898 0.000) 5.898 5.169 ( -0.000 5.898 0.000) 5.898 5.201 ( 0.000 4.196 -0.000) 4.196 5.201 ( 0.000 4.196 0.000) 4.196 5.413 ( 0.000 1.846 0.000) 1.846 5.413 ( 0.000 1.846 0.000) 1.846 6.029 ( 0.000 -0.454 0.000) 0.454 6.029 ( 0.000 -0.454 0.000) 0.454 6.099 ( 0.000 -2.131 0.000) 2.131 6.099 ( 0.000 -2.131 0.000) 2.131 6.425 ( 0.000 -1.881 0.000) 1.881 6.425 ( 0.000 -1.881 0.000) 1.881 6.463 ( -0.000 2.088 0.000) 2.088 6.463 ( -0.000 2.088 0.000) 2.088 6.695 ( 0.000 0.709 0.000) 0.709 6.695 ( 0.000 0.709 0.000) 0.709 6.932 ( 0.000 6.292 0.000) 6.292 6.932 ( 0.000 6.292 0.000) 6.292 7.165 ( 0.000 -3.002 0.000) 3.002 7.165 ( 0.000 -3.002 0.000) 3.002 7.483 ( -0.000 -2.810 0.000) 2.810 7.483 ( 0.000 -2.810 0.000) 2.810 8.677 ( 0.000 -1.746 0.000) 1.746 8.677 ( 0.000 -1.746 0.000) 1.746 8.942 ( 0.000 -3.555 0.000) 3.555 8.942 ( 0.000 -3.555 0.000) 3.555 9.245 ( 0.000 -3.814 0.000) 3.814 9.245 ( 0.000 -3.814 0.000) 3.814 9.352 ( 0.000 -4.228 0.000) 4.228 9.352 ( 0.000 -4.228 0.000) 4.228 ======================= Grid point 150 (49/63) ======================= q-point: ( 0.00 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 0.000 12.128 -11.822) 16.936 1.114 ( 0.000 12.128 11.822) 16.936 1.228 ( 0.000 11.911 -13.481) 17.989 1.228 ( 0.000 11.911 13.481) 17.989 1.932 ( 0.000 6.760 -2.899) 7.355 1.932 ( 0.000 6.760 2.899) 7.355 1.935 ( 0.000 3.605 -0.071) 3.606 1.935 ( 0.000 3.605 0.071) 3.606 2.046 ( 0.000 13.025 -7.282) 14.923 2.046 ( 0.000 13.025 7.282) 14.923 2.062 ( 0.000 4.584 -1.900) 4.963 2.062 ( 0.000 4.584 1.900) 4.963 2.307 ( 0.000 13.975 -9.958) 17.160 2.307 ( 0.000 13.975 9.958) 17.160 2.426 ( 0.000 1.643 -5.425) 5.669 2.426 ( 0.000 1.643 5.425) 5.669 2.483 ( 0.000 6.156 -2.270) 6.561 2.483 ( 0.000 6.156 2.270) 6.561 2.609 ( 0.000 -0.146 -3.959) 3.961 2.609 ( 0.000 -0.146 3.959) 3.961 2.906 ( 0.000 -1.414 -2.431) 2.812 2.906 ( 0.000 -1.414 2.431) 2.812 2.930 ( 0.000 5.065 -0.762) 5.122 2.930 ( 0.000 5.065 0.762) 5.122 3.019 ( 0.000 9.638 -1.093) 9.700 3.019 ( 0.000 9.638 1.093) 9.700 3.359 ( 0.000 5.747 -1.421) 5.921 3.359 ( 0.000 5.747 1.421) 5.921 3.399 ( 0.000 6.659 -0.459) 6.674 3.399 ( 0.000 6.659 0.459) 6.674 3.551 ( 0.000 1.322 -0.910) 1.605 3.551 ( 0.000 1.322 0.910) 1.605 3.635 ( 0.000 -0.841 -1.469) 1.693 3.635 ( 0.000 -0.841 1.469) 1.693 3.750 ( 0.000 -2.199 -1.126) 2.470 3.750 ( 0.000 -2.199 1.126) 2.470 5.051 ( 0.000 2.244 -0.459) 2.290 5.051 ( 0.000 2.244 0.459) 2.290 5.062 ( 0.000 2.651 -3.002) 4.005 5.062 ( 0.000 2.651 3.002) 4.005 5.154 ( 0.000 7.567 -1.222) 7.665 5.154 ( 0.000 7.567 1.222) 7.665 5.348 ( 0.000 8.733 -2.163) 8.997 5.348 ( 0.000 8.733 2.163) 8.997 5.443 ( 0.000 1.559 -4.478) 4.741 5.443 ( 0.000 1.559 4.478) 4.741 5.502 ( 0.000 9.042 -7.422) 11.698 5.502 ( 0.000 9.042 7.422) 11.698 5.921 ( 0.000 0.033 -1.939) 1.940 5.921 ( 0.000 0.033 1.939) 1.940 6.151 ( 0.000 -3.450 -4.676) 5.811 6.151 ( 0.000 -3.450 4.676) 5.811 6.236 ( 0.000 -6.379 -1.794) 6.626 6.236 ( 0.000 -6.379 1.794) 6.626 6.612 ( 0.000 2.122 -2.127) 3.005 6.612 ( 0.000 2.122 2.127) 3.005 6.636 ( 0.000 1.028 -0.113) 1.035 6.636 ( 0.000 1.028 0.113) 1.035 7.011 ( 0.000 -4.095 -3.613) 5.461 7.011 ( 0.000 -4.095 3.613) 5.461 7.082 ( 0.000 3.283 -4.215) 5.342 7.082 ( 0.000 3.283 4.215) 5.342 7.658 ( 0.000 -1.247 -7.779) 7.879 7.658 ( 0.000 -1.247 7.779) 7.879 8.579 ( 0.000 -3.047 -0.909) 3.180 8.579 ( 0.000 -3.047 0.909) 3.180 8.737 ( 0.000 -3.026 -3.700) 4.780 8.737 ( 0.000 -3.026 3.700) 4.780 9.168 ( 0.000 -4.336 -0.084) 4.337 9.168 ( 0.000 -4.336 0.084) 4.337 9.264 ( 0.000 -5.639 -0.557) 5.666 9.264 ( 0.000 -5.639 0.557) 5.666 ======================= Grid point 152 (50/63) ======================= q-point: ( 0.25 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 8.803 10.769 -10.670) 17.530 1.213 ( 8.803 10.769 10.670) 17.530 1.335 ( 8.930 10.955 -10.753) 17.759 1.335 ( 8.930 10.955 10.753) 17.759 1.735 ( -12.398 6.599 -3.973) 14.596 1.735 ( -12.398 6.599 3.973) 14.596 1.831 ( -9.485 8.446 -5.808) 13.965 1.831 ( -9.485 8.446 5.808) 13.965 2.097 ( 5.978 4.675 -4.358) 8.751 2.097 ( 5.978 4.675 4.358) 8.751 2.197 ( 6.481 8.675 -3.332) 11.329 2.197 ( 6.481 8.675 3.332) 11.329 2.337 ( 0.523 7.539 -2.705) 8.027 2.337 ( 0.523 7.539 2.705) 8.027 2.451 ( 2.828 7.542 -6.890) 10.600 2.451 ( 2.828 7.542 6.890) 10.600 2.484 ( 0.170 5.454 -3.902) 6.708 2.484 ( 0.170 5.454 3.902) 6.708 2.613 ( 0.464 -1.551 -3.209) 3.594 2.613 ( 0.464 -1.551 3.209) 3.594 2.855 ( -2.818 1.065 -3.148) 4.357 2.855 ( -2.818 1.065 3.148) 4.357 2.932 ( -1.848 4.160 -2.101) 5.013 2.932 ( -1.848 4.160 2.101) 5.013 3.036 ( 1.087 9.221 -0.929) 9.331 3.036 ( 1.087 9.221 0.929) 9.331 3.160 ( -10.561 11.663 -6.341) 16.964 3.160 ( -10.561 11.663 6.341) 16.964 3.466 ( 1.817 3.353 -1.923) 4.271 3.466 ( 1.817 3.353 1.923) 4.271 3.589 ( -0.779 -0.126 -2.238) 2.373 3.589 ( -0.779 -0.126 2.238) 2.373 3.638 ( 3.714 0.515 -0.503) 3.783 3.638 ( 3.714 0.515 0.503) 3.783 3.771 ( 0.732 -2.765 -1.225) 3.112 3.771 ( 0.732 -2.765 1.225) 3.112 5.056 ( 0.575 2.878 -0.961) 3.088 5.056 ( 0.575 2.878 0.961) 3.088 5.075 ( 0.641 2.787 -2.326) 3.686 5.075 ( 0.641 2.787 2.326) 3.686 5.175 ( 1.977 6.548 -0.830) 6.890 5.175 ( 1.977 6.548 0.830) 6.890 5.331 ( -1.386 7.625 -2.569) 8.165 5.331 ( -1.386 7.625 2.569) 8.165 5.404 ( -3.895 5.627 -1.113) 6.934 5.404 ( -3.895 5.627 1.113) 6.934 5.483 ( -0.389 6.124 -2.035) 6.465 5.483 ( -0.389 6.124 2.035) 6.465 5.964 ( 3.079 -0.559 -0.222) 3.138 5.964 ( 3.079 -0.559 0.222) 3.138 6.090 ( -3.442 -4.196 -4.705) 7.182 6.090 ( -3.442 -4.196 4.705) 7.182 6.307 ( 4.320 -4.504 -3.122) 6.978 6.307 ( 4.320 -4.504 3.122) 6.978 6.540 ( -3.818 0.593 -0.498) 3.896 6.540 ( -3.818 0.593 0.498) 3.896 6.694 ( 2.391 1.878 -0.789) 3.141 6.694 ( 2.391 1.878 0.789) 3.141 7.047 ( 2.746 -4.147 -2.127) 5.409 7.047 ( 2.746 -4.147 2.127) 5.409 7.080 ( 0.150 5.099 -3.644) 6.269 7.080 ( 0.150 5.099 3.644) 6.269 7.540 ( -8.573 -1.210 -4.135) 9.595 7.540 ( -8.573 -1.210 4.135) 9.595 8.616 ( 1.714 -2.740 -0.607) 3.288 8.616 ( 1.714 -2.740 0.607) 3.288 8.787 ( 4.290 -4.691 -0.781) 6.404 8.787 ( 4.290 -4.691 0.781) 6.404 9.164 ( -0.469 -4.498 -1.704) 4.833 9.164 ( -0.469 -4.498 1.704) 4.833 9.257 ( -0.452 -5.480 -1.138) 5.615 9.257 ( -0.452 -5.480 1.138) 5.615 ======================= Grid point 154 (51/63) ======================= q-point: (-0.50 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 0.000 7.973 -0.000) 7.973 1.409 ( 0.000 7.973 0.000) 7.973 1.485 ( -0.000 7.378 -0.000) 7.378 1.485 ( -0.000 7.378 0.000) 7.378 1.519 ( 0.000 10.514 -0.000) 10.514 1.519 ( 0.000 10.514 0.000) 10.514 1.659 ( 0.000 10.893 0.000) 10.893 1.659 ( 0.000 10.893 0.000) 10.893 2.204 ( 0.000 1.443 0.000) 1.443 2.204 ( -0.000 1.443 0.000) 1.443 2.251 ( 0.000 5.369 -0.000) 5.369 2.251 ( 0.000 5.369 0.000) 5.369 2.362 ( -0.000 7.577 0.000) 7.577 2.362 ( 0.000 7.577 0.000) 7.577 2.420 ( -0.000 6.961 -0.000) 6.961 2.420 ( 0.000 6.961 0.000) 6.961 2.570 ( -0.000 5.211 -0.000) 5.211 2.570 ( 0.000 5.211 0.000) 5.211 2.600 ( 0.000 -0.189 -0.000) 0.189 2.600 ( 0.000 -0.189 0.000) 0.189 2.839 ( -0.000 0.081 -0.000) 0.081 2.839 ( 0.000 0.081 0.000) 0.081 2.845 ( 0.000 9.714 -0.000) 9.714 2.845 ( 0.000 9.714 0.000) 9.714 3.038 ( -0.000 12.815 -0.000) 12.815 3.038 ( 0.000 12.815 0.000) 12.815 3.061 ( 0.000 9.639 0.000) 9.639 3.061 ( 0.000 9.639 0.000) 9.639 3.487 ( 0.000 2.644 0.000) 2.644 3.487 ( 0.000 2.644 0.000) 2.644 3.570 ( 0.000 0.460 0.000) 0.460 3.570 ( 0.000 0.460 0.000) 0.460 3.701 ( 0.000 -0.947 0.000) 0.947 3.701 ( 0.000 -0.947 0.000) 0.947 3.767 ( 0.000 -2.632 0.000) 2.632 3.767 ( 0.000 -2.632 0.000) 2.632 5.066 ( 0.000 3.141 -0.000) 3.141 5.066 ( 0.000 3.141 0.000) 3.141 5.080 ( 0.000 3.479 -0.000) 3.479 5.080 ( 0.000 3.479 0.000) 3.479 5.214 ( 0.000 4.881 0.000) 4.881 5.214 ( 0.000 4.881 0.000) 4.881 5.301 ( 0.000 5.966 -0.000) 5.966 5.301 ( -0.000 5.966 0.000) 5.966 5.350 ( 0.000 8.908 -0.000) 8.908 5.350 ( 0.000 8.908 0.000) 8.908 5.482 ( 0.000 4.952 0.000) 4.952 5.482 ( 0.000 4.952 0.000) 4.952 6.015 ( 0.000 -1.054 0.000) 1.054 6.015 ( -0.000 -1.054 0.000) 1.054 6.038 ( -0.000 -4.147 -0.000) 4.147 6.038 ( 0.000 -4.147 0.000) 4.147 6.367 ( 0.000 -3.375 0.000) 3.375 6.367 ( 0.000 -3.375 0.000) 3.375 6.487 ( -0.000 -0.161 0.000) 0.161 6.487 ( -0.000 -0.161 0.000) 0.161 6.720 ( 0.000 1.579 0.000) 1.579 6.720 ( 0.000 1.579 0.000) 1.579 7.066 ( 0.000 1.377 0.000) 1.377 7.066 ( 0.000 1.377 0.000) 1.377 7.108 ( 0.000 2.532 0.000) 2.532 7.108 ( -0.000 2.532 0.000) 2.532 7.424 ( 0.000 -2.627 0.000) 2.627 7.424 ( 0.000 -2.627 0.000) 2.627 8.631 ( 0.000 -2.625 0.000) 2.625 8.631 ( 0.000 -2.625 0.000) 2.625 8.847 ( 0.000 -5.590 0.000) 5.590 8.847 ( 0.000 -5.590 0.000) 5.590 9.155 ( 0.000 -4.755 0.000) 4.755 9.155 ( 0.000 -4.755 0.000) 4.755 9.252 ( 0.000 -5.300 0.000) 5.300 9.252 ( 0.000 -5.300 0.000) 5.300 ======================= Grid point 160 (52/63) ======================= q-point: ( 0.00 0.25 -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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 0.000 14.830 -3.587) 15.258 1.394 ( 0.000 14.830 3.587) 15.258 1.491 ( 0.000 13.930 -8.179) 16.153 1.491 ( 0.000 13.930 8.179) 16.153 1.982 ( 0.000 1.356 -7.505) 7.627 1.982 ( 0.000 1.356 7.505) 7.627 2.067 ( 0.000 6.349 -0.767) 6.395 2.067 ( 0.000 6.349 0.767) 6.395 2.145 ( 0.000 4.219 -2.338) 4.823 2.145 ( 0.000 4.219 2.338) 4.823 2.213 ( 0.000 2.479 -2.589) 3.585 2.213 ( 0.000 2.479 2.589) 3.585 2.472 ( 0.000 3.712 -0.423) 3.736 2.472 ( 0.000 3.712 0.423) 3.736 2.537 ( 0.000 2.786 -1.891) 3.367 2.537 ( 0.000 2.786 1.891) 3.367 2.592 ( 0.000 4.544 -3.849) 5.955 2.592 ( 0.000 4.544 3.849) 5.955 2.681 ( 0.000 11.880 -7.333) 13.961 2.681 ( 0.000 11.880 7.333) 13.961 2.827 ( 0.000 -4.328 -2.322) 4.911 2.827 ( 0.000 -4.328 2.322) 4.911 2.996 ( 0.000 1.087 -1.229) 1.641 2.996 ( 0.000 1.087 1.229) 1.641 3.295 ( 0.000 16.370 -3.424) 16.724 3.295 ( 0.000 16.370 3.424) 16.724 3.483 ( 0.000 6.502 -0.274) 6.508 3.483 ( 0.000 6.502 0.274) 6.508 3.561 ( 0.000 -0.654 -0.488) 0.816 3.561 ( 0.000 -0.654 0.488) 0.816 3.595 ( 0.000 10.504 -2.084) 10.709 3.595 ( 0.000 10.504 2.084) 10.709 3.681 ( 0.000 6.141 -3.436) 7.037 3.681 ( 0.000 6.141 3.436) 7.037 3.774 ( 0.000 4.790 -6.635) 8.184 3.774 ( 0.000 4.790 6.635) 8.184 5.090 ( 0.000 2.212 -2.789) 3.560 5.090 ( 0.000 2.212 2.789) 3.560 5.119 ( 0.000 2.631 -2.295) 3.492 5.119 ( 0.000 2.631 2.295) 3.492 5.285 ( 0.000 4.835 -1.785) 5.154 5.285 ( 0.000 4.835 1.785) 5.154 5.457 ( 0.000 1.066 -0.622) 1.234 5.457 ( 0.000 1.066 0.622) 1.234 5.496 ( 0.000 4.358 -0.576) 4.395 5.496 ( 0.000 4.358 0.576) 4.395 5.638 ( 0.000 5.040 -5.958) 7.804 5.638 ( 0.000 5.040 5.958) 7.804 5.923 ( 0.000 -0.030 -2.072) 2.072 5.923 ( 0.000 -0.030 2.072) 2.072 6.030 ( 0.000 -6.797 -1.299) 6.920 6.030 ( 0.000 -6.797 1.299) 6.920 6.164 ( 0.000 -1.837 -5.804) 6.088 6.164 ( 0.000 -1.837 5.804) 6.088 6.571 ( 0.000 -2.514 -1.174) 2.774 6.571 ( 0.000 -2.514 1.174) 2.774 6.710 ( 0.000 2.561 -0.169) 2.566 6.710 ( 0.000 2.561 0.169) 2.566 6.949 ( 0.000 -1.483 -2.767) 3.139 6.949 ( 0.000 -1.483 2.767) 3.139 7.140 ( 0.000 2.349 -4.423) 5.007 7.140 ( 0.000 2.349 4.423) 5.007 7.625 ( 0.000 -2.265 -9.432) 9.700 7.625 ( 0.000 -2.265 9.432) 9.700 8.519 ( 0.000 -2.753 -0.825) 2.875 8.519 ( 0.000 -2.753 0.825) 2.875 8.676 ( 0.000 -2.994 -3.243) 4.414 8.676 ( 0.000 -2.994 3.243) 4.414 9.080 ( 0.000 -4.236 -0.308) 4.247 9.080 ( 0.000 -4.236 0.308) 4.247 9.160 ( 0.000 -4.768 -1.485) 4.994 9.160 ( 0.000 -4.768 1.485) 4.994 ======================= Grid point 162 (53/63) ======================= q-point: ( 0.25 0.25 -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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 5.249 12.179 -5.000) 14.173 1.448 ( 5.249 12.179 5.000) 14.173 1.577 ( 6.451 12.543 -5.688) 15.209 1.577 ( 6.451 12.543 5.688) 15.209 1.868 ( -8.067 6.468 -4.583) 11.310 1.868 ( -8.067 6.468 4.583) 11.310 1.995 ( -6.930 7.676 -4.414) 11.244 1.995 ( -6.930 7.676 4.414) 11.244 2.139 ( 3.390 1.488 -1.261) 3.911 2.139 ( 3.390 1.488 1.261) 3.911 2.329 ( 4.691 2.011 -3.076) 5.959 2.329 ( 4.691 2.011 3.076) 5.959 2.435 ( -2.086 2.657 -0.975) 3.515 2.435 ( -2.086 2.657 0.975) 3.515 2.542 ( -0.287 -1.025 -3.008) 3.191 2.542 ( -0.287 -1.025 3.008) 3.191 2.592 ( -0.099 5.932 -3.361) 6.819 2.592 ( -0.099 5.932 3.361) 6.819 2.685 ( 0.369 8.257 -4.783) 9.549 2.685 ( 0.369 8.257 4.783) 9.549 2.851 ( 2.119 1.350 -3.297) 4.145 2.851 ( 2.119 1.350 3.297) 4.145 2.997 ( -0.188 1.454 -2.011) 2.489 2.997 ( -0.188 1.454 2.011) 2.489 3.297 ( 0.254 15.463 -3.664) 15.893 3.297 ( 0.254 15.463 3.664) 15.893 3.405 ( -5.532 10.495 -3.306) 12.316 3.405 ( -5.532 10.495 3.306) 12.316 3.563 ( 0.698 5.066 -2.758) 5.810 3.563 ( 0.698 5.066 2.758) 5.810 3.605 ( -0.166 4.173 -1.883) 4.582 3.605 ( -0.166 4.173 1.883) 4.582 3.706 ( 2.027 5.639 -2.837) 6.630 3.706 ( 2.027 5.639 2.837) 6.630 3.775 ( -0.240 3.555 -5.138) 6.253 3.775 ( -0.240 3.555 5.138) 6.253 5.100 ( 0.810 2.097 -2.120) 3.090 5.100 ( 0.810 2.097 2.120) 3.090 5.122 ( 0.193 2.011 -2.034) 2.867 5.122 ( 0.193 2.011 2.034) 2.867 5.295 ( 0.892 4.615 -1.631) 4.975 5.295 ( 0.892 4.615 1.631) 4.975 5.424 ( -2.249 2.253 -1.331) 3.450 5.424 ( -2.249 2.253 1.331) 3.450 5.510 ( 0.408 4.688 -2.055) 5.135 5.510 ( 0.408 4.688 2.055) 5.135 5.604 ( -2.180 5.083 -3.535) 6.564 5.604 ( -2.180 5.083 3.535) 6.564 5.942 ( 0.570 -2.152 -0.621) 2.312 5.942 ( 0.570 -2.152 0.621) 2.312 5.988 ( -1.623 -4.927 -4.225) 6.690 5.988 ( -1.623 -4.927 4.225) 6.690 6.242 ( 5.241 -1.886 -3.898) 6.798 6.242 ( 5.241 -1.886 3.898) 6.798 6.519 ( -3.779 -1.865 -0.734) 4.278 6.519 ( -3.779 -1.865 0.734) 4.278 6.738 ( 1.571 2.127 -0.690) 2.733 6.738 ( 1.571 2.127 0.690) 2.733 6.974 ( 2.026 -2.629 -1.556) 3.665 6.974 ( 2.026 -2.629 1.556) 3.665 7.167 ( 2.792 3.294 -4.046) 5.917 7.167 ( 2.792 3.294 4.046) 5.917 7.519 ( -8.391 -1.239 -6.442) 10.650 7.519 ( -8.391 -1.239 6.442) 10.650 8.560 ( 2.185 -2.709 -0.233) 3.488 8.560 ( 2.185 -2.709 0.233) 3.488 8.696 ( 2.161 -4.300 -1.958) 5.195 8.696 ( 2.161 -4.300 1.958) 5.195 9.076 ( -0.470 -4.091 -1.342) 4.331 9.076 ( -0.470 -4.091 1.342) 4.331 9.155 ( -0.352 -4.754 -1.319) 4.946 9.155 ( -0.352 -4.754 1.319) 4.946 ======================= Grid point 164 (54/63) ======================= q-point: (-0.50 0.25 -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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 0.000 7.825 -0.000) 7.825 1.562 ( 0.000 7.825 0.000) 7.825 1.635 ( -0.000 7.546 -0.000) 7.546 1.635 ( -0.000 7.546 0.000) 7.546 1.777 ( 0.000 13.717 -0.000) 13.717 1.777 ( 0.000 13.717 0.000) 13.717 1.881 ( 0.000 10.702 -0.000) 10.702 1.881 ( 0.000 10.702 0.000) 10.702 2.208 ( 0.000 -0.050 0.000) 0.050 2.208 ( 0.000 -0.050 0.000) 0.050 2.324 ( 0.000 2.581 -0.000) 2.581 2.324 ( 0.000 2.581 0.000) 2.581 2.457 ( 0.000 -2.800 0.000) 2.800 2.457 ( 0.000 -2.800 0.000) 2.800 2.516 ( 0.000 2.216 0.000) 2.216 2.516 ( -0.000 2.216 0.000) 2.216 2.595 ( 0.000 4.398 0.000) 4.398 2.595 ( 0.000 4.398 0.000) 4.398 2.689 ( -0.000 4.947 0.000) 4.947 2.689 ( 0.000 4.947 0.000) 4.947 2.889 ( 0.000 5.111 -0.000) 5.111 2.889 ( 0.000 5.111 0.000) 5.111 2.986 ( 0.000 3.367 0.000) 3.367 2.986 ( 0.000 3.367 0.000) 3.367 3.316 ( -0.000 14.970 -0.000) 14.970 3.316 ( -0.000 14.970 0.000) 14.970 3.318 ( 0.000 12.744 -0.000) 12.744 3.318 ( 0.000 12.744 0.000) 12.744 3.577 ( 0.000 7.786 -0.000) 7.786 3.577 ( 0.000 7.786 0.000) 7.786 3.597 ( -0.000 2.142 -0.000) 2.142 3.597 ( 0.000 2.142 0.000) 2.142 3.740 ( 0.000 5.154 -0.000) 5.154 3.740 ( 0.000 5.154 0.000) 5.154 3.762 ( 0.000 1.995 0.000) 1.995 3.762 ( 0.000 1.995 0.000) 1.995 5.112 ( 0.000 2.005 -0.000) 2.005 5.112 ( 0.000 2.005 0.000) 2.005 5.124 ( 0.000 1.337 -0.000) 1.337 5.124 ( -0.000 1.337 0.000) 1.337 5.311 ( 0.000 4.053 0.000) 4.053 5.311 ( 0.000 4.053 0.000) 4.053 5.392 ( 0.000 3.213 -0.000) 3.213 5.392 ( -0.000 3.213 0.000) 3.213 5.510 ( 0.000 6.544 -0.000) 6.544 5.510 ( 0.000 6.544 0.000) 6.544 5.581 ( -0.000 4.058 -0.000) 4.058 5.581 ( 0.000 4.058 0.000) 4.058 5.934 ( 0.000 -5.779 -0.000) 5.779 5.934 ( 0.000 -5.779 0.000) 5.779 5.985 ( 0.000 -1.851 -0.000) 1.851 5.985 ( 0.000 -1.851 0.000) 1.851 6.317 ( 0.000 -1.179 0.000) 1.179 6.317 ( 0.000 -1.179 0.000) 1.179 6.461 ( -0.000 -2.037 0.000) 2.037 6.461 ( 0.000 -2.037 0.000) 2.037 6.755 ( 0.000 2.074 0.000) 2.074 6.755 ( 0.000 2.074 0.000) 2.074 7.001 ( 0.000 -3.585 0.000) 3.585 7.001 ( 0.000 -3.585 0.000) 3.585 7.233 ( -0.000 5.352 -0.000) 5.352 7.233 ( -0.000 5.352 0.000) 5.352 7.383 ( 0.000 -1.682 0.000) 1.682 7.383 ( 0.000 -1.682 0.000) 1.682 8.579 ( 0.000 -2.451 0.000) 2.451 8.579 ( 0.000 -2.451 0.000) 2.451 8.733 ( 0.000 -5.552 -0.000) 5.552 8.733 ( 0.000 -5.552 0.000) 5.552 9.067 ( 0.000 -3.913 0.000) 3.913 9.067 ( 0.000 -3.913 0.000) 3.913 9.151 ( 0.000 -4.756 -0.000) 4.756 9.151 ( 0.000 -4.756 0.000) 4.756 ======================= Grid point 170 (55/63) ======================= q-point: ( 0.00 0.33 -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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 0.000 11.232 -2.638) 11.538 1.662 ( 0.000 11.232 2.638) 11.538 1.763 ( 0.000 12.426 -4.240) 13.130 1.763 ( 0.000 12.426 4.240) 13.130 1.997 ( 0.000 0.644 -7.520) 7.548 1.997 ( 0.000 0.644 7.520) 7.548 2.145 ( 0.000 1.384 -2.039) 2.465 2.145 ( 0.000 1.384 2.039) 2.465 2.226 ( 0.000 2.102 -1.542) 2.607 2.226 ( 0.000 2.102 1.542) 2.607 2.250 ( 0.000 4.051 -2.853) 4.955 2.250 ( 0.000 4.051 2.853) 4.955 2.451 ( 0.000 -5.276 -3.411) 6.283 2.451 ( 0.000 -5.276 3.411) 6.283 2.576 ( 0.000 2.219 -0.583) 2.294 2.576 ( 0.000 2.219 0.583) 2.294 2.656 ( 0.000 2.637 -4.625) 5.324 2.656 ( 0.000 2.637 4.625) 5.324 2.774 ( 0.000 -0.765 -0.041) 0.766 2.774 ( 0.000 -0.765 0.041) 0.766 2.929 ( 0.000 7.248 -1.471) 7.396 2.929 ( 0.000 7.248 1.471) 7.396 3.024 ( 0.000 4.695 -0.644) 4.739 3.024 ( 0.000 4.695 0.644) 4.739 3.541 ( 0.000 -0.751 -0.186) 0.774 3.541 ( 0.000 -0.751 0.186) 0.774 3.603 ( 0.000 10.475 -2.109) 10.686 3.603 ( 0.000 10.475 2.109) 10.686 3.622 ( 0.000 9.025 -1.059) 9.087 3.622 ( 0.000 9.025 1.059) 9.087 3.744 ( 0.000 6.339 -7.980) 10.191 3.744 ( 0.000 6.339 7.980) 10.191 3.801 ( 0.000 4.302 -3.321) 5.435 3.801 ( 0.000 4.302 3.321) 5.435 3.972 ( 0.000 12.644 -4.835) 13.537 3.972 ( 0.000 12.644 4.835) 13.537 5.141 ( 0.000 2.803 -2.170) 3.544 5.141 ( 0.000 2.803 2.170) 3.544 5.169 ( 0.000 2.429 -3.462) 4.229 5.169 ( 0.000 2.429 3.462) 4.229 5.335 ( 0.000 0.375 -1.526) 1.571 5.335 ( 0.000 0.375 1.526) 1.571 5.463 ( 0.000 -0.491 -0.615) 0.787 5.463 ( 0.000 -0.491 0.615) 0.787 5.547 ( 0.000 1.239 -1.077) 1.642 5.547 ( 0.000 1.239 1.077) 1.642 5.710 ( 0.000 1.883 -4.121) 4.531 5.710 ( 0.000 1.883 4.121) 4.531 5.883 ( 0.000 -3.509 -0.806) 3.600 5.883 ( 0.000 -3.509 0.806) 3.600 5.970 ( 0.000 0.938 -0.068) 0.940 5.970 ( 0.000 0.938 0.068) 0.940 6.138 ( 0.000 -0.787 -6.150) 6.200 6.138 ( 0.000 -0.787 6.150) 6.200 6.526 ( 0.000 -1.828 -0.646) 1.939 6.526 ( 0.000 -1.828 0.646) 1.939 6.752 ( 0.000 2.484 -0.205) 2.493 6.752 ( 0.000 2.484 0.205) 2.493 6.949 ( 0.000 0.800 -2.029) 2.182 6.949 ( 0.000 0.800 2.029) 2.182 7.165 ( 0.000 -0.058 -2.837) 2.838 7.165 ( 0.000 -0.058 2.837) 2.838 7.566 ( 0.000 -3.575 -7.236) 8.071 7.566 ( 0.000 -3.575 7.236) 8.071 8.474 ( 0.000 -1.625 -0.933) 1.874 8.474 ( 0.000 -1.625 0.933) 1.874 8.620 ( 0.000 -2.592 -2.462) 3.575 8.620 ( 0.000 -2.592 2.462) 3.575 9.006 ( 0.000 -3.032 -0.219) 3.040 9.006 ( 0.000 -3.032 0.219) 3.040 9.074 ( 0.000 -3.773 -1.367) 4.013 9.074 ( 0.000 -3.773 1.367) 4.013 ======================= Grid point 172 (56/63) ======================= q-point: ( 0.25 0.33 -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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 1.996 10.511 -2.293) 10.942 1.679 ( 1.996 10.511 2.293) 10.942 1.794 ( 1.014 8.176 -2.780) 8.695 1.794 ( 1.014 8.176 2.780) 8.695 1.987 ( 0.073 5.555 -5.652) 7.925 1.987 ( 0.073 5.555 5.652) 7.925 2.121 ( -4.157 4.491 -2.289) 6.533 2.121 ( -4.157 4.491 2.289) 6.533 2.177 ( 2.224 2.243 -1.792) 3.632 2.177 ( 2.224 2.243 1.792) 3.632 2.340 ( 3.313 0.194 -2.603) 4.218 2.340 ( 3.313 0.194 2.603) 4.218 2.414 ( -2.695 -3.882 -3.207) 5.711 2.414 ( -2.695 -3.882 3.207) 5.711 2.530 ( -3.551 0.691 -2.204) 4.236 2.530 ( -3.551 0.691 2.204) 4.236 2.688 ( 2.000 2.976 -3.643) 5.112 2.688 ( 2.000 2.976 3.643) 5.112 2.755 ( -1.032 0.714 -1.613) 2.044 2.755 ( -1.032 0.714 1.613) 2.044 2.965 ( 2.512 5.134 -1.092) 5.819 2.965 ( 2.512 5.134 1.092) 5.819 3.025 ( 0.046 3.881 -1.316) 4.098 3.025 ( 0.046 3.881 1.316) 4.098 3.515 ( -1.463 3.731 -0.755) 4.078 3.515 ( -1.463 3.731 0.755) 4.078 3.585 ( -1.613 8.305 -1.530) 8.597 3.585 ( -1.613 8.305 1.530) 8.597 3.649 ( 1.819 6.963 -2.071) 7.489 3.649 ( 1.819 6.963 2.071) 7.489 3.758 ( 0.839 6.518 -5.886) 8.823 3.758 ( 0.839 6.518 5.886) 8.823 3.817 ( 1.765 6.253 -3.936) 7.596 3.817 ( 1.765 6.253 3.936) 7.596 3.946 ( -2.379 11.974 -5.031) 13.204 3.946 ( -2.379 11.974 5.031) 13.204 5.145 ( 0.294 2.282 -2.676) 3.529 5.145 ( 0.294 2.282 2.676) 3.529 5.162 ( -0.457 2.294 -4.021) 4.652 5.162 ( -0.457 2.294 4.021) 4.652 5.345 ( 0.875 0.540 -1.420) 1.753 5.345 ( 0.875 0.540 1.420) 1.753 5.449 ( -1.145 0.252 -0.876) 1.464 5.449 ( -1.145 0.252 0.876) 1.464 5.565 ( 1.625 1.215 -1.220) 2.368 5.565 ( 1.625 1.215 1.220) 2.368 5.676 ( -2.690 1.874 -2.363) 4.041 5.676 ( -2.690 1.874 2.363) 4.041 5.870 ( -1.765 -2.969 -2.661) 4.360 5.870 ( -1.765 -2.969 2.661) 4.360 5.945 ( -0.268 -0.524 -2.941) 2.999 5.945 ( -0.268 -0.524 2.941) 2.999 6.226 ( 6.083 0.075 -3.573) 7.056 6.226 ( 6.083 0.075 3.573) 7.056 6.485 ( -3.444 -1.282 -0.679) 3.737 6.485 ( -3.444 -1.282 0.679) 3.737 6.782 ( 2.019 2.463 -0.150) 3.188 6.782 ( 2.019 2.463 0.150) 3.188 6.946 ( -0.162 -0.459 -1.363) 1.447 6.946 ( -0.162 -0.459 1.363) 1.447 7.202 ( 3.639 0.177 -2.845) 4.623 7.202 ( 3.639 0.177 2.845) 4.623 7.482 ( -6.982 -2.546 -5.290) 9.123 7.482 ( -6.982 -2.546 5.290) 9.123 8.513 ( 2.467 -1.909 -0.330) 3.137 8.513 ( 2.467 -1.909 0.330) 3.137 8.620 ( 0.413 -3.190 -2.153) 3.871 8.620 ( 0.413 -3.190 2.153) 3.871 9.006 ( -0.146 -2.832 -0.915) 2.980 9.006 ( -0.146 -2.832 0.915) 2.980 9.069 ( -0.357 -3.766 -1.067) 3.931 9.069 ( -0.357 -3.766 1.067) 3.931 ======================= Grid point 174 (57/63) ======================= q-point: (-0.50 0.33 -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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 0.000 8.156 0.000) 8.156 1.724 ( 0.000 8.156 0.000) 8.156 1.777 ( -0.000 6.435 -0.000) 6.435 1.777 ( 0.000 6.435 0.000) 6.435 2.015 ( -0.000 9.178 -0.000) 9.178 2.015 ( 0.000 9.178 0.000) 9.178 2.054 ( 0.000 5.585 -0.000) 5.585 2.054 ( 0.000 5.585 0.000) 5.585 2.232 ( 0.000 3.137 -0.000) 3.137 2.232 ( 0.000 3.137 0.000) 3.137 2.344 ( -0.000 -3.740 0.000) 3.740 2.344 ( 0.000 -3.740 -0.000) 3.740 2.393 ( 0.000 0.866 -0.000) 0.866 2.393 ( 0.000 0.866 0.000) 0.866 2.481 ( -0.000 -2.665 0.000) 2.665 2.481 ( 0.000 -2.665 0.000) 2.665 2.711 ( 0.000 3.869 0.000) 3.869 2.711 ( 0.000 3.869 0.000) 3.869 2.745 ( -0.000 1.208 -0.000) 1.208 2.745 ( 0.000 1.208 0.000) 1.208 3.000 ( -0.000 4.981 0.000) 4.981 3.000 ( 0.000 4.981 0.000) 4.981 3.023 ( -0.000 1.529 -0.000) 1.529 3.023 ( 0.000 1.529 -0.000) 1.529 3.499 ( 0.000 6.613 -0.000) 6.613 3.499 ( 0.000 6.613 0.000) 6.613 3.562 ( -0.000 7.528 0.000) 7.528 3.562 ( 0.000 7.528 0.000) 7.528 3.671 ( 0.000 5.725 -0.000) 5.725 3.671 ( 0.000 5.725 0.000) 5.725 3.766 ( 0.000 5.736 0.000) 5.736 3.766 ( 0.000 5.736 0.000) 5.736 3.863 ( 0.000 10.400 -0.000) 10.400 3.863 ( 0.000 10.400 0.000) 10.400 3.894 ( -0.000 9.699 0.000) 9.699 3.894 ( 0.000 9.699 0.000) 9.699 5.148 ( 0.000 1.341 -0.000) 1.341 5.148 ( -0.000 1.341 0.000) 1.341 5.157 ( 0.000 2.591 -0.000) 2.591 5.157 ( 0.000 2.591 0.000) 2.591 5.359 ( 0.000 0.760 -0.000) 0.760 5.359 ( 0.000 0.760 0.000) 0.760 5.431 ( -0.000 0.716 -0.000) 0.716 5.431 ( 0.000 0.716 0.000) 0.716 5.601 ( 0.000 2.469 -0.000) 2.469 5.601 ( 0.000 2.469 0.000) 2.469 5.628 ( -0.000 0.705 -0.000) 0.705 5.628 ( -0.000 0.705 0.000) 0.705 5.844 ( 0.000 -2.327 0.000) 2.327 5.844 ( 0.000 -2.327 0.000) 2.327 5.949 ( 0.000 -1.591 -0.000) 1.591 5.949 ( 0.000 -1.591 0.000) 1.591 6.320 ( 0.000 1.178 0.000) 1.178 6.320 ( 0.000 1.178 0.000) 1.178 6.422 ( -0.000 -1.604 -0.000) 1.604 6.422 ( 0.000 -1.604 0.000) 1.604 6.807 ( -0.000 3.049 -0.000) 3.049 6.807 ( 0.000 3.049 0.000) 3.049 6.944 ( 0.000 -2.043 0.000) 2.043 6.944 ( 0.000 -2.043 0.000) 2.043 7.298 ( -0.000 1.169 -0.000) 1.169 7.298 ( -0.000 1.169 0.000) 1.169 7.343 ( 0.000 -2.479 -0.000) 2.479 7.343 ( 0.000 -2.479 0.000) 2.479 8.538 ( 0.000 -1.580 0.000) 1.580 8.538 ( 0.000 -1.580 0.000) 1.580 8.633 ( 0.000 -4.315 -0.000) 4.315 8.633 ( 0.000 -4.315 0.000) 4.315 9.002 ( 0.000 -2.541 -0.000) 2.541 9.002 ( 0.000 -2.541 0.000) 2.541 9.065 ( 0.000 -3.786 0.000) 3.786 9.065 ( 0.000 -3.786 0.000) 3.786 ======================= Grid point 180 (58/63) ======================= q-point: ( 0.00 0.42 -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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 0.000 5.731 -3.836) 6.896 1.831 ( 0.000 5.731 3.836) 6.896 1.929 ( 0.000 3.544 -2.447) 4.306 1.929 ( 0.000 3.544 2.447) 4.306 2.038 ( 0.000 3.064 -3.680) 4.789 2.038 ( 0.000 3.064 3.680) 4.789 2.162 ( 0.000 1.055 -2.793) 2.985 2.162 ( 0.000 1.055 2.793) 2.985 2.248 ( 0.000 0.488 -0.436) 0.654 2.248 ( 0.000 0.488 0.436) 0.654 2.304 ( 0.000 -1.189 -2.256) 2.550 2.304 ( 0.000 -1.189 2.256) 2.550 2.364 ( 0.000 -0.301 -0.993) 1.038 2.364 ( 0.000 -0.301 0.993) 1.038 2.610 ( 0.000 1.174 -0.549) 1.296 2.610 ( 0.000 1.174 0.549) 1.296 2.707 ( 0.000 2.307 -3.214) 3.956 2.707 ( 0.000 2.307 3.214) 3.956 2.763 ( 0.000 -0.764 -0.175) 0.784 2.763 ( 0.000 -0.764 0.175) 0.784 2.965 ( 0.000 0.182 -2.542) 2.549 2.965 ( 0.000 0.182 2.542) 2.549 3.171 ( 0.000 6.219 -1.021) 6.302 3.171 ( 0.000 6.219 1.021) 6.302 3.529 ( 0.000 -0.369 -0.104) 0.384 3.529 ( 0.000 -0.369 0.104) 0.384 3.718 ( 0.000 3.940 -1.691) 4.287 3.718 ( 0.000 3.940 1.691) 4.287 3.756 ( 0.000 2.531 -1.464) 2.924 3.756 ( 0.000 2.531 1.464) 2.924 3.845 ( 0.000 1.900 -3.258) 3.772 3.845 ( 0.000 1.900 3.258) 3.772 3.926 ( 0.000 8.119 -4.797) 9.430 3.926 ( 0.000 8.119 4.797) 9.430 4.178 ( 0.000 7.110 -1.367) 7.241 4.178 ( 0.000 7.110 1.367) 7.241 5.197 ( 0.000 2.592 -1.416) 2.953 5.197 ( 0.000 2.592 1.416) 2.953 5.214 ( 0.000 1.848 -2.975) 3.502 5.214 ( 0.000 1.848 2.975) 3.502 5.328 ( 0.000 -0.346 -0.956) 1.017 5.328 ( 0.000 -0.346 0.956) 1.017 5.435 ( 0.000 -2.055 -1.184) 2.371 5.435 ( 0.000 -2.055 1.184) 2.371 5.565 ( 0.000 0.730 -1.083) 1.306 5.565 ( 0.000 0.730 1.083) 1.306 5.714 ( 0.000 -0.900 -1.464) 1.719 5.714 ( 0.000 -0.900 1.464) 1.719 5.843 ( 0.000 -0.608 -1.521) 1.638 5.843 ( 0.000 -0.608 1.521) 1.638 6.006 ( 0.000 1.896 -0.103) 1.899 6.006 ( 0.000 1.896 0.103) 1.899 6.132 ( 0.000 0.080 -3.693) 3.694 6.132 ( 0.000 0.080 3.693) 3.694 6.500 ( 0.000 -0.800 -0.245) 0.836 6.500 ( 0.000 -0.800 0.245) 0.836 6.818 ( 0.000 3.793 -0.047) 3.793 6.818 ( 0.000 3.793 0.047) 3.793 6.959 ( 0.000 -0.068 -0.781) 0.784 6.959 ( 0.000 -0.068 0.781) 0.784 7.142 ( 0.000 -1.781 -1.044) 2.064 7.142 ( 0.000 -1.781 1.044) 2.064 7.494 ( 0.000 -3.202 -3.757) 4.936 7.494 ( 0.000 -3.202 3.757) 4.936 8.454 ( 0.000 -0.488 -0.786) 0.925 8.454 ( 0.000 -0.488 0.786) 0.925 8.576 ( 0.000 -1.706 -1.440) 2.233 8.576 ( 0.000 -1.706 1.440) 2.233 8.962 ( 0.000 -1.438 -0.090) 1.441 8.962 ( 0.000 -1.438 0.090) 1.441 9.013 ( 0.000 -2.312 -0.822) 2.453 9.013 ( 0.000 -2.312 0.822) 2.453 ======================= Grid point 182 (59/63) ======================= q-point: ( 0.25 0.42 -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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 1.347 5.913 -3.705) 7.107 1.847 ( 1.347 5.913 3.705) 7.107 1.905 ( -1.448 3.742 -1.787) 4.392 1.905 ( -1.448 3.742 1.787) 4.392 2.072 ( 2.143 2.044 -2.421) 3.825 2.072 ( 2.143 2.044 2.421) 3.825 2.164 ( -1.360 0.268 -2.057) 2.480 2.164 ( -1.360 0.268 2.057) 2.480 2.227 ( 0.870 2.455 -1.790) 3.161 2.227 ( 0.870 2.455 1.790) 3.161 2.310 ( -0.407 -2.429 -1.854) 3.083 2.310 ( -0.407 -2.429 1.854) 3.083 2.380 ( 1.778 0.661 -1.296) 2.298 2.380 ( 1.778 0.661 1.296) 2.298 2.554 ( -4.661 1.416 -1.089) 4.992 2.554 ( -4.661 1.416 1.089) 4.992 2.722 ( 1.032 0.918 -2.401) 2.770 2.722 ( 1.032 0.918 2.401) 2.770 2.758 ( -0.329 -0.474 -1.027) 1.178 2.758 ( -0.329 -0.474 1.027) 1.178 3.000 ( 2.904 0.888 -2.237) 3.771 3.000 ( 2.904 0.888 2.237) 3.771 3.141 ( -2.728 4.758 -0.280) 5.492 3.141 ( -2.728 4.758 0.280) 5.492 3.557 ( 2.460 1.323 -0.399) 2.821 3.557 ( 2.460 1.323 0.399) 2.821 3.696 ( -2.371 3.812 -1.028) 4.605 3.696 ( -2.371 3.812 1.028) 4.605 3.760 ( 0.759 2.947 -2.396) 3.873 3.760 ( 0.759 2.947 2.396) 3.873 3.825 ( -0.907 1.415 -2.274) 2.828 3.825 ( -0.907 1.415 2.274) 2.828 3.984 ( 4.265 7.899 -3.621) 9.680 3.984 ( 4.265 7.899 3.621) 9.680 4.151 ( -2.528 7.407 -1.854) 8.043 4.151 ( -2.528 7.407 1.854) 8.043 5.190 ( -0.550 2.202 -1.443) 2.689 5.190 ( -0.550 2.202 1.443) 2.689 5.211 ( -0.210 2.063 -2.393) 3.166 5.211 ( -0.210 2.063 2.393) 3.166 5.340 ( 1.056 -0.271 -0.874) 1.397 5.340 ( 1.056 -0.271 0.874) 1.397 5.431 ( -0.454 -1.806 -1.053) 2.139 5.431 ( -0.454 -1.806 1.053) 2.139 5.578 ( 1.307 0.352 -0.910) 1.631 5.578 ( 1.307 0.352 0.910) 1.631 5.681 ( -2.657 -0.723 -0.700) 2.841 5.681 ( -2.657 -0.723 0.700) 2.841 5.849 ( 0.104 0.329 -2.913) 2.933 5.849 ( 0.104 0.329 2.913) 2.933 5.945 ( -2.680 0.317 -2.514) 3.688 5.945 ( -2.680 0.317 2.514) 3.688 6.237 ( 6.838 0.773 -2.017) 7.171 6.237 ( 6.838 0.773 2.017) 7.171 6.469 ( -2.891 -0.391 -0.438) 2.950 6.469 ( -2.891 -0.391 0.438) 2.950 6.839 ( 1.781 3.136 -0.225) 3.613 6.839 ( 1.781 3.136 0.225) 3.613 6.943 ( -1.351 -0.130 -0.714) 1.533 6.943 ( -1.351 -0.130 0.714) 1.533 7.181 ( 3.687 -1.778 -1.310) 4.297 7.181 ( 3.687 -1.778 1.310) 4.297 7.425 ( -5.817 -2.695 -2.785) 6.990 7.425 ( -5.817 -2.695 2.785) 6.990 8.486 ( 2.385 -0.826 -0.459) 2.566 8.486 ( 2.385 -0.826 0.459) 2.566 8.570 ( -0.453 -1.807 -1.461) 2.368 8.570 ( -0.453 -1.807 1.461) 2.368 8.965 ( 0.220 -1.263 -0.527) 1.386 8.965 ( 0.220 -1.263 0.527) 1.386 9.007 ( -0.411 -2.350 -0.657) 2.474 9.007 ( -0.411 -2.350 0.657) 2.474 ======================= Grid point 184 (60/63) ======================= q-point: (-0.50 0.42 -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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 0.000 5.981 -0.000) 5.981 1.871 ( 0.000 5.981 0.000) 5.981 1.883 ( 0.000 4.088 -0.000) 4.088 1.883 ( 0.000 4.088 0.000) 4.088 2.109 ( -0.000 1.050 0.000) 1.050 2.109 ( 0.000 1.050 0.000) 1.050 2.122 ( 0.000 1.506 -0.000) 1.506 2.122 ( 0.000 1.506 0.000) 1.506 2.262 ( 0.000 -2.120 0.000) 2.120 2.262 ( 0.000 -2.120 0.000) 2.120 2.297 ( 0.000 1.073 0.000) 1.073 2.297 ( 0.000 1.073 0.000) 1.073 2.445 ( 0.000 2.702 -0.000) 2.702 2.445 ( 0.000 2.702 0.000) 2.702 2.449 ( -0.000 0.343 -0.000) 0.343 2.449 ( -0.000 0.343 0.000) 0.343 2.740 ( 0.000 -0.183 0.000) 0.183 2.740 ( 0.000 -0.183 0.000) 0.183 2.750 ( 0.000 -0.530 -0.000) 0.530 2.750 ( 0.000 -0.530 0.000) 0.530 3.066 ( -0.000 2.459 -0.000) 2.459 3.066 ( -0.000 2.459 0.000) 2.459 3.076 ( 0.000 2.616 -0.000) 2.616 3.076 ( 0.000 2.616 0.000) 2.616 3.608 ( 0.000 4.149 -0.000) 4.149 3.608 ( 0.000 4.149 0.000) 4.149 3.645 ( -0.000 2.193 0.000) 2.193 3.645 ( 0.000 2.193 0.000) 2.193 3.773 ( 0.000 3.422 -0.000) 3.422 3.773 ( 0.000 3.422 0.000) 3.422 3.815 ( 0.000 0.753 0.000) 0.753 3.815 ( 0.000 0.753 0.000) 0.753 4.075 ( 0.000 8.193 -0.000) 8.193 4.075 ( 0.000 8.193 -0.000) 8.193 4.080 ( -0.000 7.493 0.000) 7.493 4.080 ( 0.000 7.493 0.000) 7.493 5.183 ( -0.000 2.051 -0.000) 2.051 5.183 ( -0.000 2.051 0.000) 2.051 5.208 ( 0.000 2.044 -0.000) 2.044 5.208 ( 0.000 2.044 0.000) 2.044 5.357 ( -0.000 -0.150 -0.000) 0.150 5.357 ( -0.000 -0.150 0.000) 0.150 5.421 ( 0.000 -1.609 -0.000) 1.609 5.421 ( 0.000 -1.609 0.000) 1.609 5.619 ( 0.000 -0.023 -0.000) 0.023 5.619 ( 0.000 -0.023 0.000) 0.023 5.624 ( -0.000 -0.599 -0.000) 0.599 5.624 ( -0.000 -0.599 0.000) 0.599 5.846 ( 0.000 1.832 0.000) 1.832 5.846 ( 0.000 1.832 0.000) 1.832 5.922 ( 0.000 -1.290 -0.000) 1.290 5.922 ( 0.000 -1.290 0.000) 1.290 6.352 ( 0.000 1.752 -0.000) 1.752 6.352 ( 0.000 1.752 0.000) 1.752 6.399 ( -0.000 -0.806 -0.000) 0.806 6.399 ( -0.000 -0.806 0.000) 0.806 6.869 ( -0.000 2.880 -0.000) 2.880 6.869 ( -0.000 2.880 0.000) 2.880 6.920 ( 0.000 -0.558 0.000) 0.558 6.920 ( 0.000 -0.558 0.000) 0.558 7.289 ( -6.346 -2.050 -1.588) 6.855 7.289 ( -5.419 -2.265 1.357) 6.028 7.289 ( 5.419 -1.749 -1.357) 5.854 7.289 ( 6.345 -1.964 1.588) 6.830 8.518 ( 0.000 -0.359 0.000) 0.359 8.518 ( 0.000 -0.359 0.000) 0.359 8.563 ( -0.000 -2.704 -0.000) 2.704 8.563 ( 0.000 -2.704 0.000) 2.704 8.967 ( 0.000 -0.906 -0.000) 0.906 8.967 ( 0.000 -0.906 0.000) 0.906 9.002 ( 0.000 -2.515 0.000) 2.515 9.002 ( 0.000 -2.515 0.000) 2.515 ======================= Grid point 190 (61/63) ======================= q-point: ( 0.00 -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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( 0.000 0.000 -0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 -0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 -0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 -0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 -0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.378 ( 0.000 0.000 0.000) 0.000 2.378 ( 0.000 0.000 0.000) 0.000 2.622 ( 0.000 0.000 -0.000) 0.000 2.622 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.001 -0.001) 0.001 2.742 ( 0.000 0.001 0.002) 0.002 2.742 ( 0.000 -0.001 -0.002) 0.002 2.742 ( 0.000 -0.001 0.001) 0.001 2.967 ( 0.000 0.000 -0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 -0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.526 ( 0.000 0.000 0.000) 0.000 3.526 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 -0.000 -0.000) 0.000 3.765 ( 0.000 0.000 -0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.861 ( 0.000 0.000 -0.000) 0.000 3.861 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 0.000 -0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 4.248 ( 0.000 0.000 -0.000) 0.000 4.248 ( 0.000 0.000 0.000) 0.000 5.228 ( 0.000 0.000 -0.000) 0.000 5.228 ( 0.000 0.000 0.000) 0.000 5.233 ( 0.000 0.000 -0.000) 0.000 5.233 ( 0.000 0.000 0.000) 0.000 5.329 ( 0.000 0.000 0.000) 0.000 5.329 ( 0.000 0.000 0.000) 0.000 5.406 ( 0.000 0.000 -0.000) 0.000 5.406 ( 0.000 0.000 -0.000) 0.000 5.574 ( 0.000 0.000 -0.000) 0.000 5.574 ( 0.000 0.000 0.000) 0.000 5.701 ( 0.000 0.000 -0.000) 0.000 5.701 ( 0.000 0.000 0.000) 0.000 5.840 ( 0.000 0.000 0.000) 0.000 5.840 ( 0.000 0.000 0.000) 0.000 6.027 ( 0.000 0.000 -0.000) 0.000 6.027 ( 0.000 0.000 0.000) 0.000 6.135 ( 0.000 0.000 -0.000) 0.000 6.135 ( 0.000 0.000 0.000) 0.000 6.493 ( 0.000 0.000 -0.000) 0.000 6.493 ( 0.000 0.000 0.000) 0.000 6.871 ( 0.000 0.000 0.000) 0.000 6.871 ( 0.000 0.000 0.000) 0.000 6.949 ( 0.000 0.000 -0.000) 0.000 6.949 ( 0.000 0.000 0.000) 0.000 7.119 ( 0.000 0.000 -0.000) 0.000 7.119 ( 0.000 0.000 0.000) 0.000 7.458 ( 0.000 0.000 -0.000) 0.000 7.458 ( 0.000 0.000 0.000) 0.000 8.450 ( 0.000 0.000 0.000) 0.000 8.450 ( 0.000 0.000 0.000) 0.000 8.557 ( 0.000 0.000 0.000) 0.000 8.557 ( 0.000 0.000 0.000) 0.000 8.948 ( 0.000 0.000 0.000) 0.000 8.948 ( 0.000 0.000 0.000) 0.000 8.988 ( 0.000 0.000 -0.000) 0.000 8.988 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 194 (62/63) ======================= q-point: ( 0.25 -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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( 1.288 0.000 -0.000) 1.288 1.908 ( 1.288 0.000 0.000) 1.288 1.947 ( -0.692 0.000 -0.000) 0.692 1.947 ( -0.692 0.000 0.000) 0.692 2.077 ( 1.772 0.000 -0.000) 1.772 2.077 ( 1.772 0.000 0.000) 1.772 2.166 ( -1.967 0.000 -0.000) 1.967 2.166 ( -1.967 0.000 0.000) 1.967 2.255 ( 0.439 0.000 -0.000) 0.439 2.255 ( 0.439 0.000 0.000) 0.439 2.287 ( -0.012 0.000 0.000) 0.012 2.287 ( -0.012 0.000 0.000) 0.012 2.391 ( 2.134 0.000 0.000) 2.134 2.391 ( 2.134 0.000 0.000) 2.134 2.572 ( -4.172 0.000 -0.000) 4.172 2.572 ( -4.172 0.000 0.000) 4.172 2.735 ( -0.328 0.000 -0.000) 0.328 2.735 ( -0.328 0.000 0.000) 0.328 2.745 ( -0.089 0.000 -0.000) 0.089 2.745 ( -0.089 0.000 0.000) 0.089 3.012 ( 3.635 0.000 -0.000) 3.635 3.012 ( 3.635 0.000 0.000) 3.635 3.189 ( -3.805 0.000 -0.000) 3.805 3.189 ( -3.805 0.000 0.000) 3.805 3.571 ( 3.748 0.000 -0.000) 3.748 3.571 ( 3.748 0.000 0.000) 3.748 3.736 ( -2.764 0.000 -0.000) 2.764 3.736 ( -2.764 0.000 0.000) 2.764 3.784 ( 1.277 0.000 -0.000) 1.277 3.784 ( 1.277 0.000 0.000) 1.277 3.838 ( -1.366 0.000 -0.000) 1.366 3.838 ( -1.366 0.000 0.000) 1.366 4.068 ( 4.134 0.000 -0.000) 4.134 4.068 ( 4.134 0.000 0.000) 4.134 4.225 ( -2.190 0.000 -0.000) 2.190 4.225 ( -2.190 0.000 0.000) 2.190 5.224 ( -0.314 0.000 -0.000) 0.314 5.224 ( -0.314 0.000 0.000) 0.314 5.224 ( -0.571 -0.000 -0.000) 0.571 5.224 ( -0.571 -0.000 0.000) 0.571 5.345 ( 1.381 0.000 -0.000) 1.381 5.345 ( 1.381 0.000 0.000) 1.381 5.402 ( -0.556 0.000 -0.000) 0.556 5.402 ( -0.556 0.000 -0.000) 0.556 5.582 ( 0.921 0.000 -0.000) 0.921 5.582 ( 0.921 0.000 0.000) 0.921 5.671 ( -2.456 0.000 -0.000) 2.456 5.671 ( -2.456 0.000 0.000) 2.456 5.856 ( 1.295 0.000 0.000) 1.295 5.856 ( 1.295 0.000 0.000) 1.295 5.949 ( -3.992 0.000 -0.000) 3.992 5.949 ( -3.992 0.000 0.000) 3.992 6.246 ( 7.041 0.000 -0.000) 7.041 6.246 ( 7.041 0.000 0.000) 7.041 6.466 ( -2.603 0.000 -0.000) 2.603 6.466 ( -2.603 0.000 0.000) 2.603 6.882 ( 0.987 0.000 0.000) 0.987 6.882 ( 0.987 0.000 0.000) 0.987 6.937 ( -1.075 0.000 -0.000) 1.075 6.937 ( -1.075 0.000 0.000) 1.075 7.158 ( 3.663 0.000 -0.000) 3.663 7.158 ( 3.663 0.000 0.000) 3.663 7.394 ( -5.467 0.000 -0.000) 5.467 7.394 ( -5.467 0.000 0.000) 5.467 8.479 ( 2.278 0.000 0.000) 2.278 8.479 ( 2.278 0.000 0.000) 2.278 8.551 ( -0.670 0.000 -0.000) 0.670 8.551 ( -0.670 0.000 0.000) 0.670 8.953 ( 0.505 0.000 0.000) 0.505 8.953 ( 0.505 0.000 0.000) 0.505 8.982 ( -0.567 0.000 -0.000) 0.567 8.982 ( -0.567 0.000 0.000) 0.567 ======================= Grid point 198 (63/63) ======================= 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 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( -0.767 -0.101 -0.000) 0.774 1.932 ( -0.767 -0.101 0.000) 0.774 1.932 ( 0.767 0.101 0.000) 0.774 1.932 ( 0.767 0.101 0.000) 0.774 2.119 ( -2.102 -0.092 0.000) 2.104 2.119 ( -2.102 -0.092 0.000) 2.104 2.119 ( 2.102 0.092 -0.000) 2.104 2.119 ( 2.102 0.092 0.000) 2.104 2.271 ( -0.255 -1.963 0.000) 1.980 2.271 ( -0.255 -1.963 0.000) 1.980 2.271 ( 0.255 1.963 0.000) 1.980 2.271 ( 0.255 1.963 0.000) 1.980 2.472 ( -4.848 -0.059 0.000) 4.849 2.472 ( -4.848 -0.059 0.000) 4.849 2.472 ( 4.848 0.059 0.000) 4.849 2.472 ( 4.848 0.059 0.000) 4.849 2.737 ( -0.240 -0.294 -0.000) 0.380 2.737 ( -0.240 -0.294 0.000) 0.380 2.737 ( 0.240 0.295 -0.000) 0.380 2.737 ( 0.240 0.295 0.000) 0.380 3.099 ( -4.396 -0.078 -0.000) 4.397 3.099 ( -4.396 -0.078 0.000) 4.397 3.099 ( 4.396 0.078 -0.000) 4.397 3.099 ( 4.396 0.078 0.000) 4.397 3.659 ( -3.937 -0.366 -0.000) 3.954 3.659 ( -3.937 -0.366 0.000) 3.954 3.659 ( 3.937 0.366 -0.000) 3.954 3.659 ( 3.937 0.366 0.000) 3.954 3.812 ( -0.711 -0.745 -0.000) 1.030 3.812 ( -0.711 -0.745 0.000) 1.030 3.812 ( 0.711 0.745 -0.000) 1.030 3.812 ( 0.711 0.745 0.000) 1.030 4.158 ( -4.052 -0.001 -0.000) 4.052 4.158 ( -4.052 -0.001 0.000) 4.052 4.158 ( 4.052 0.001 -0.000) 4.052 4.158 ( 4.052 0.001 0.000) 4.052 5.218 ( -0.003 -1.059 -0.000) 1.059 5.218 ( -0.003 -1.059 0.000) 1.059 5.218 ( 0.003 1.059 -0.000) 1.059 5.218 ( 0.003 1.059 0.000) 1.059 5.378 ( -0.537 -2.037 -0.000) 2.107 5.378 ( -0.537 -2.037 0.000) 2.107 5.378 ( 0.537 2.037 -0.000) 2.107 5.378 ( 0.537 2.037 0.000) 2.107 5.617 ( -2.354 -0.000 -0.000) 2.354 5.617 ( -2.354 -0.000 0.000) 2.354 5.617 ( 2.354 0.000 -0.000) 2.354 5.617 ( 2.354 0.000 0.000) 2.354 5.889 ( -0.853 -1.857 -0.000) 2.044 5.889 ( -0.853 -1.857 0.000) 2.044 5.889 ( 0.853 1.858 -0.000) 2.044 5.889 ( 0.853 1.858 0.000) 2.044 6.381 ( -5.056 -0.425 -0.000) 5.074 6.381 ( -5.056 -0.425 0.000) 5.074 6.381 ( 5.056 0.425 -0.000) 5.074 6.381 ( 5.056 0.425 0.000) 5.074 6.909 ( -0.842 -0.820 -0.000) 1.175 6.909 ( -0.842 -0.820 0.000) 1.175 6.909 ( 0.842 0.820 -0.000) 1.175 6.909 ( 0.842 0.820 0.000) 1.175 7.264 ( -6.171 -0.026 -0.000) 6.171 7.264 ( -6.171 -0.026 0.000) 6.171 7.264 ( 6.171 0.026 -0.000) 6.171 7.264 ( 6.171 0.026 0.000) 6.171 8.525 ( -1.204 -0.831 0.000) 1.463 8.525 ( -1.204 -0.831 0.000) 1.463 8.525 ( 1.204 0.831 -0.000) 1.463 8.525 ( 1.204 0.831 0.000) 1.463 8.967 ( -0.295 -0.816 -0.000) 0.868 8.967 ( -0.295 -0.816 0.000) 0.868 8.967 ( 0.295 0.816 0.000) 0.868 8.967 ( 0.295 0.816 0.000) 0.868 =================== 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 3/13824 10.0 410.295 475.004 397.927 0.000 0.000 -0.000 3/13824 20.0 88.932 103.002 77.002 0.000 0.000 -0.000 3/13824 30.0 36.544 45.108 30.952 0.000 0.000 -0.000 3/13824 40.0 20.864 26.767 17.668 0.000 0.000 -0.000 3/13824 50.0 13.932 18.312 11.898 0.000 0.000 -0.000 3/13824 60.0 10.197 13.631 8.794 0.000 0.000 -0.000 3/13824 70.0 7.941 10.747 6.906 0.000 0.000 -0.000 3/13824 80.0 6.465 8.831 5.660 0.000 0.000 -0.000 3/13824 90.0 5.439 7.485 4.786 0.000 0.000 -0.000 3/13824 100.0 4.692 6.493 4.145 0.000 0.000 -0.000 3/13824 110.0 4.126 5.736 3.655 0.000 0.000 -0.000 3/13824 120.0 3.684 5.141 3.271 0.000 0.000 -0.000 3/13824 130.0 3.329 4.660 2.961 0.000 0.000 -0.000 3/13824 140.0 3.039 4.264 2.706 0.000 0.000 -0.000 3/13824 150.0 2.796 3.933 2.493 0.000 0.000 -0.000 3/13824 160.0 2.591 3.651 2.311 0.000 0.000 -0.000 3/13824 170.0 2.415 3.408 2.156 0.000 0.000 -0.000 3/13824 180.0 2.262 3.196 2.020 0.000 0.000 -0.000 3/13824 190.0 2.127 3.011 1.901 0.000 0.000 -0.000 3/13824 200.0 2.009 2.846 1.796 0.000 0.000 -0.000 3/13824 210.0 1.903 2.699 1.702 0.000 0.000 -0.000 3/13824 220.0 1.808 2.567 1.617 0.000 0.000 -0.000 3/13824 230.0 1.723 2.447 1.541 0.000 0.000 -0.000 3/13824 240.0 1.645 2.339 1.472 0.000 0.000 -0.000 3/13824 250.0 1.575 2.240 1.409 0.000 0.000 -0.000 3/13824 260.0 1.510 2.149 1.352 0.000 0.000 -0.000 3/13824 270.0 1.451 2.065 1.298 0.000 0.000 -0.000 3/13824 280.0 1.396 1.988 1.249 0.000 0.000 -0.000 3/13824 290.0 1.345 1.917 1.204 0.000 0.000 -0.000 3/13824 300.0 1.298 1.850 1.162 0.000 0.000 -0.000 3/13824 310.0 1.254 1.788 1.123 0.000 0.000 -0.000 3/13824 320.0 1.213 1.731 1.086 0.000 0.000 -0.000 3/13824 330.0 1.175 1.677 1.052 0.000 0.000 -0.000 3/13824 340.0 1.139 1.626 1.020 0.000 0.000 -0.000 3/13824 350.0 1.105 1.578 0.990 0.000 0.000 -0.000 3/13824 360.0 1.073 1.533 0.961 0.000 0.000 -0.000 3/13824 370.0 1.043 1.491 0.935 0.000 0.000 -0.000 3/13824 380.0 1.015 1.451 0.909 0.000 0.000 -0.000 3/13824 390.0 0.988 1.413 0.885 0.000 0.000 -0.000 3/13824 400.0 0.963 1.377 0.863 0.000 0.000 -0.000 3/13824 410.0 0.939 1.342 0.841 0.000 0.000 -0.000 3/13824 420.0 0.916 1.310 0.821 0.000 0.000 -0.000 3/13824 430.0 0.894 1.279 0.801 0.000 0.000 -0.000 3/13824 440.0 0.873 1.249 0.782 0.000 0.000 -0.000 3/13824 450.0 0.854 1.221 0.765 0.000 0.000 -0.000 3/13824 460.0 0.835 1.194 0.748 0.000 0.000 -0.000 3/13824 470.0 0.817 1.169 0.732 0.000 0.000 -0.000 3/13824 480.0 0.799 1.144 0.716 0.000 0.000 -0.000 3/13824 490.0 0.783 1.120 0.701 0.000 0.000 -0.000 3/13824 500.0 0.767 1.098 0.687 0.000 0.000 -0.000 3/13824 510.0 0.751 1.076 0.673 0.000 0.000 -0.000 3/13824 520.0 0.737 1.055 0.660 0.000 0.000 -0.000 3/13824 530.0 0.723 1.035 0.647 0.000 0.000 -0.000 3/13824 540.0 0.709 1.016 0.635 0.000 0.000 -0.000 3/13824 550.0 0.696 0.997 0.624 0.000 0.000 -0.000 3/13824 560.0 0.683 0.979 0.612 0.000 0.000 -0.000 3/13824 570.0 0.671 0.962 0.601 0.000 0.000 -0.000 3/13824 580.0 0.660 0.945 0.591 0.000 0.000 -0.000 3/13824 590.0 0.648 0.929 0.581 0.000 0.000 -0.000 3/13824 600.0 0.637 0.913 0.571 0.000 0.000 -0.000 3/13824 610.0 0.627 0.898 0.562 0.000 0.000 -0.000 3/13824 620.0 0.617 0.884 0.552 0.000 0.000 -0.000 3/13824 630.0 0.607 0.870 0.544 0.000 0.000 -0.000 3/13824 640.0 0.597 0.856 0.535 0.000 0.000 -0.000 3/13824 650.0 0.588 0.843 0.527 0.000 0.000 -0.000 3/13824 660.0 0.579 0.830 0.519 0.000 0.000 -0.000 3/13824 670.0 0.570 0.817 0.511 0.000 0.000 -0.000 3/13824 680.0 0.562 0.805 0.503 0.000 0.000 -0.000 3/13824 690.0 0.553 0.794 0.496 0.000 0.000 -0.000 3/13824 700.0 0.545 0.782 0.489 0.000 0.000 -0.000 3/13824 710.0 0.538 0.771 0.482 0.000 0.000 -0.000 3/13824 720.0 0.530 0.760 0.475 0.000 0.000 -0.000 3/13824 730.0 0.523 0.750 0.469 0.000 0.000 -0.000 3/13824 740.0 0.516 0.740 0.462 0.000 0.000 -0.000 3/13824 750.0 0.509 0.730 0.456 0.000 0.000 -0.000 3/13824 760.0 0.502 0.720 0.450 0.000 0.000 -0.000 3/13824 770.0 0.496 0.711 0.444 0.000 0.000 -0.000 3/13824 780.0 0.489 0.702 0.438 0.000 0.000 -0.000 3/13824 790.0 0.483 0.693 0.433 0.000 0.000 -0.000 3/13824 800.0 0.477 0.684 0.427 0.000 0.000 -0.000 3/13824 810.0 0.471 0.676 0.422 0.000 0.000 -0.000 3/13824 820.0 0.465 0.667 0.417 0.000 0.000 -0.000 3/13824 830.0 0.460 0.659 0.412 0.000 0.000 -0.000 3/13824 840.0 0.454 0.652 0.407 0.000 0.000 -0.000 3/13824 850.0 0.449 0.644 0.402 0.000 0.000 -0.000 3/13824 860.0 0.443 0.636 0.397 0.000 0.000 -0.000 3/13824 870.0 0.438 0.629 0.393 0.000 0.000 -0.000 3/13824 880.0 0.433 0.622 0.388 0.000 0.000 -0.000 3/13824 890.0 0.428 0.615 0.384 0.000 0.000 -0.000 3/13824 900.0 0.424 0.608 0.380 0.000 0.000 -0.000 3/13824 910.0 0.419 0.601 0.375 0.000 0.000 -0.000 3/13824 920.0 0.414 0.595 0.371 0.000 0.000 -0.000 3/13824 930.0 0.410 0.588 0.367 0.000 0.000 -0.000 3/13824 940.0 0.406 0.582 0.363 0.000 0.000 -0.000 3/13824 950.0 0.401 0.576 0.360 0.000 0.000 -0.000 3/13824 960.0 0.397 0.570 0.356 0.000 0.000 -0.000 3/13824 970.0 0.393 0.564 0.352 0.000 0.000 -0.000 3/13824 980.0 0.389 0.558 0.349 0.000 0.000 -0.000 3/13824 990.0 0.385 0.553 0.345 0.000 0.000 -0.000 3/13824 1000.0 0.381 0.547 0.342 0.000 0.000 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m4124.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:01:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|