----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:51:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.564107110000000 4.564107110000000 7.190516445000000 b 4.564107110000000 -4.564107110000000 7.190516445000000 c 4.564107110000000 4.564107110000000 -7.190516445000000 Atomic positions (fractional): *1 Cs 0.83623552096392 0.33623552096392 0.17247104192784 132.905 2 Cs 0.33623552096392 0.16376447903608 0.50000000000000 132.905 *3 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 4 Cs 0.16376447903608 0.66376447903608 0.82752895807216 132.905 5 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 6 Cs 0.66376447903608 0.83623552096392 0.50000000000000 132.905 *7 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 8 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 *9 Cl 0.29741629890308 0.51631734231077 0.50000000000000 35.453 10 Cl 0.01631734231077 0.79741629890308 0.50000000000000 35.453 11 Cl 0.70258370109692 0.48368265768923 0.50000000000000 35.453 *12 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 13 Cl 0.79741629890308 0.29741629890308 0.78109895659230 35.453 14 Cl 0.20258370109692 0.70258370109692 0.21890104340770 35.453 15 Cl 0.51631734231077 0.01631734231077 0.21890104340770 35.453 16 Cl 0.98368265768923 0.20258370109692 0.50000000000000 35.453 17 Cl 0.48368265768923 0.98368265768923 0.78109895659230 35.453 18 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.128214220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.128214220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.381032890000000 Atomic positions (fractional): *1 Cs 0.33623552096392 0.83623552096392 0.00000000000000 132.905 > 1 2 Cs 0.16376447903608 0.33623552096392 0.00000000000000 132.905 > 2 *3 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 3 4 Cs 0.66376447903608 0.16376447903608 0.00000000000000 132.905 > 4 5 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 5 6 Cs 0.83623552096392 0.66376447903608 0.00000000000000 132.905 > 6 7 Cs 0.83623552096392 0.33623552096392 0.50000000000000 132.905 > 1 8 Cs 0.66376447903608 0.83623552096392 0.50000000000000 132.905 > 2 9 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 3 10 Cs 0.16376447903608 0.66376447903608 0.50000000000000 132.905 > 4 11 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 5 12 Cs 0.33623552096392 0.16376447903608 0.50000000000000 132.905 > 6 *13 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 7 14 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 8 15 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 7 16 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 8 *17 Cl 0.35945052170385 0.14054947829615 0.15686682060693 35.453 > 9 18 Cl 0.64054947829615 0.85945052170385 0.15686682060693 35.453 > 10 19 Cl 0.14054947829615 0.35945052170385 0.34313317939308 35.453 > 11 *20 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 12 21 Cl 0.14054947829615 0.64054947829615 0.15686682060693 35.453 > 13 22 Cl 0.35945052170385 0.85945052170385 0.34313317939308 35.453 > 14 23 Cl 0.85945052170385 0.35945052170385 0.15686682060693 35.453 > 15 24 Cl 0.85945052170385 0.64054947829615 0.34313317939308 35.453 > 16 25 Cl 0.64054947829615 0.14054947829615 0.34313317939308 35.453 > 17 26 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 18 27 Cl 0.85945052170385 0.64054947829615 0.65686682060693 35.453 > 9 28 Cl 0.14054947829615 0.35945052170385 0.65686682060693 35.453 > 10 29 Cl 0.64054947829615 0.85945052170385 0.84313317939307 35.453 > 11 30 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 12 31 Cl 0.64054947829615 0.14054947829615 0.65686682060693 35.453 > 13 32 Cl 0.85945052170385 0.35945052170385 0.84313317939307 35.453 > 14 33 Cl 0.35945052170385 0.85945052170385 0.65686682060693 35.453 > 15 34 Cl 0.35945052170385 0.14054947829615 0.84313317939307 35.453 > 16 35 Cl 0.14054947829615 0.64054947829615 0.84313317939307 35.453 > 17 36 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.256428440000001 0.000000000000000 0.000000000000000 b 0.000000000000000 18.256428440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.381032890000000 Atomic positions (fractional): *1 Cs 0.16811776048196 0.41811776048196 0.00000000000000 132.905 > 1 2 Cs 0.66811776048196 0.41811776048196 0.00000000000000 132.905 > 1 3 Cs 0.16811776048196 0.91811776048196 0.00000000000000 132.905 > 1 4 Cs 0.66811776048196 0.91811776048196 0.00000000000000 132.905 > 1 5 Cs 0.08188223951804 0.16811776048196 0.00000000000000 132.905 > 2 6 Cs 0.58188223951804 0.16811776048196 0.00000000000000 132.905 > 2 7 Cs 0.08188223951804 0.66811776048196 0.00000000000000 132.905 > 2 8 Cs 0.58188223951804 0.66811776048196 0.00000000000000 132.905 > 2 *9 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 3 10 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 3 11 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 3 12 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 3 13 Cs 0.33188223951804 0.08188223951804 0.00000000000000 132.905 > 4 14 Cs 0.83188223951804 0.08188223951804 0.00000000000000 132.905 > 4 15 Cs 0.33188223951804 0.58188223951804 0.00000000000000 132.905 > 4 16 Cs 0.83188223951804 0.58188223951804 0.00000000000000 132.905 > 4 17 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 5 18 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 5 19 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 5 20 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 5 21 Cs 0.41811776048196 0.33188223951804 0.00000000000000 132.905 > 6 22 Cs 0.91811776048196 0.33188223951804 0.00000000000000 132.905 > 6 23 Cs 0.41811776048196 0.83188223951804 0.00000000000000 132.905 > 6 24 Cs 0.91811776048196 0.83188223951804 0.00000000000000 132.905 > 6 25 Cs 0.41811776048196 0.16811776048196 0.50000000000000 132.905 > 1 26 Cs 0.91811776048196 0.16811776048196 0.50000000000000 132.905 > 1 27 Cs 0.41811776048196 0.66811776048196 0.50000000000000 132.905 > 1 28 Cs 0.91811776048196 0.66811776048196 0.50000000000000 132.905 > 1 29 Cs 0.33188223951804 0.41811776048196 0.50000000000000 132.905 > 2 30 Cs 0.83188223951804 0.41811776048196 0.50000000000000 132.905 > 2 31 Cs 0.33188223951804 0.91811776048196 0.50000000000000 132.905 > 2 32 Cs 0.83188223951804 0.91811776048196 0.50000000000000 132.905 > 2 33 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 3 34 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 3 35 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 3 36 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 3 37 Cs 0.08188223951804 0.33188223951804 0.50000000000000 132.905 > 4 38 Cs 0.58188223951804 0.33188223951804 0.50000000000000 132.905 > 4 39 Cs 0.08188223951804 0.83188223951804 0.50000000000000 132.905 > 4 40 Cs 0.58188223951804 0.83188223951804 0.50000000000000 132.905 > 4 41 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 5 42 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 5 43 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 5 44 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 5 45 Cs 0.16811776048196 0.08188223951804 0.50000000000000 132.905 > 6 46 Cs 0.66811776048196 0.08188223951804 0.50000000000000 132.905 > 6 47 Cs 0.16811776048196 0.58188223951804 0.50000000000000 132.905 > 6 48 Cs 0.66811776048196 0.58188223951804 0.50000000000000 132.905 > 6 *49 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 7 50 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 7 51 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 7 52 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 7 53 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 8 54 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 8 55 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 8 56 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 8 57 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 7 58 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 7 59 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 7 60 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 7 61 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 8 62 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 8 63 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 8 64 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 8 *65 Cl 0.17972526085192 0.07027473914808 0.15686682060693 35.453 > 9 66 Cl 0.67972526085192 0.07027473914808 0.15686682060693 35.453 > 9 67 Cl 0.17972526085192 0.57027473914808 0.15686682060693 35.453 > 9 68 Cl 0.67972526085192 0.57027473914808 0.15686682060693 35.453 > 9 69 Cl 0.32027473914808 0.42972526085192 0.15686682060693 35.453 > 10 70 Cl 0.82027473914808 0.42972526085192 0.15686682060693 35.453 > 10 71 Cl 0.32027473914808 0.92972526085192 0.15686682060693 35.453 > 10 72 Cl 0.82027473914808 0.92972526085192 0.15686682060693 35.453 > 10 73 Cl 0.07027473914808 0.17972526085192 0.34313317939308 35.453 > 11 74 Cl 0.57027473914808 0.17972526085192 0.34313317939308 35.453 > 11 75 Cl 0.07027473914808 0.67972526085192 0.34313317939308 35.453 > 11 76 Cl 0.57027473914808 0.67972526085192 0.34313317939308 35.453 > 11 *77 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 12 78 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 12 79 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 12 80 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 12 81 Cl 0.07027473914808 0.32027473914808 0.15686682060693 35.453 > 13 82 Cl 0.57027473914808 0.32027473914808 0.15686682060693 35.453 > 13 83 Cl 0.07027473914808 0.82027473914808 0.15686682060693 35.453 > 13 84 Cl 0.57027473914808 0.82027473914808 0.15686682060693 35.453 > 13 85 Cl 0.17972526085192 0.42972526085192 0.34313317939308 35.453 > 14 86 Cl 0.67972526085192 0.42972526085192 0.34313317939308 35.453 > 14 87 Cl 0.17972526085192 0.92972526085192 0.34313317939308 35.453 > 14 88 Cl 0.67972526085192 0.92972526085192 0.34313317939308 35.453 > 14 89 Cl 0.42972526085192 0.17972526085192 0.15686682060693 35.453 > 15 90 Cl 0.92972526085192 0.17972526085192 0.15686682060693 35.453 > 15 91 Cl 0.42972526085192 0.67972526085192 0.15686682060693 35.453 > 15 92 Cl 0.92972526085192 0.67972526085192 0.15686682060693 35.453 > 15 93 Cl 0.42972526085192 0.32027473914808 0.34313317939308 35.453 > 16 94 Cl 0.92972526085192 0.32027473914808 0.34313317939308 35.453 > 16 95 Cl 0.42972526085192 0.82027473914808 0.34313317939308 35.453 > 16 96 Cl 0.92972526085192 0.82027473914808 0.34313317939308 35.453 > 16 97 Cl 0.32027473914808 0.07027473914808 0.34313317939308 35.453 > 17 98 Cl 0.82027473914808 0.07027473914808 0.34313317939308 35.453 > 17 99 Cl 0.32027473914808 0.57027473914808 0.34313317939308 35.453 > 17 100 Cl 0.82027473914808 0.57027473914808 0.34313317939308 35.453 > 17 101 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 18 102 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 18 103 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 18 104 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 18 105 Cl 0.42972526085192 0.32027473914808 0.65686682060693 35.453 > 9 106 Cl 0.92972526085192 0.32027473914808 0.65686682060693 35.453 > 9 107 Cl 0.42972526085192 0.82027473914808 0.65686682060693 35.453 > 9 108 Cl 0.92972526085192 0.82027473914808 0.65686682060693 35.453 > 9 109 Cl 0.07027473914808 0.17972526085192 0.65686682060693 35.453 > 10 110 Cl 0.57027473914808 0.17972526085192 0.65686682060693 35.453 > 10 111 Cl 0.07027473914808 0.67972526085192 0.65686682060693 35.453 > 10 112 Cl 0.57027473914808 0.67972526085192 0.65686682060693 35.453 > 10 113 Cl 0.32027473914808 0.42972526085192 0.84313317939307 35.453 > 11 114 Cl 0.82027473914808 0.42972526085192 0.84313317939307 35.453 > 11 115 Cl 0.32027473914808 0.92972526085192 0.84313317939307 35.453 > 11 116 Cl 0.82027473914808 0.92972526085192 0.84313317939307 35.453 > 11 117 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 12 118 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 12 119 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 12 120 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 12 121 Cl 0.32027473914808 0.07027473914808 0.65686682060693 35.453 > 13 122 Cl 0.82027473914808 0.07027473914808 0.65686682060693 35.453 > 13 123 Cl 0.32027473914808 0.57027473914808 0.65686682060693 35.453 > 13 124 Cl 0.82027473914808 0.57027473914808 0.65686682060693 35.453 > 13 125 Cl 0.42972526085192 0.17972526085192 0.84313317939307 35.453 > 14 126 Cl 0.92972526085192 0.17972526085192 0.84313317939307 35.453 > 14 127 Cl 0.42972526085192 0.67972526085192 0.84313317939307 35.453 > 14 128 Cl 0.92972526085192 0.67972526085192 0.84313317939307 35.453 > 14 129 Cl 0.17972526085192 0.42972526085192 0.65686682060693 35.453 > 15 130 Cl 0.67972526085192 0.42972526085192 0.65686682060693 35.453 > 15 131 Cl 0.17972526085192 0.92972526085192 0.65686682060693 35.453 > 15 132 Cl 0.67972526085192 0.92972526085192 0.65686682060693 35.453 > 15 133 Cl 0.17972526085192 0.07027473914808 0.84313317939307 35.453 > 16 134 Cl 0.67972526085192 0.07027473914808 0.84313317939307 35.453 > 16 135 Cl 0.17972526085192 0.57027473914808 0.84313317939307 35.453 > 16 136 Cl 0.67972526085192 0.57027473914808 0.84313317939307 35.453 > 16 137 Cl 0.07027473914808 0.32027473914808 0.84313317939307 35.453 > 17 138 Cl 0.57027473914808 0.32027473914808 0.84313317939307 35.453 > 17 139 Cl 0.07027473914808 0.82027473914808 0.84313317939307 35.453 > 17 140 Cl 0.57027473914808 0.82027473914808 0.84313317939307 35.453 > 17 141 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 18 142 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 18 143 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 18 144 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7532997 0.0000000 0.0000000 0.0000000 2.7532997 0.0000000 0.0000000 0.0000000 2.7723420 -------------------------- Born effective charges -------------------------- 1 Cs 1.3415407 -0.0056400 0.0000000 -0.0056400 1.3415407 0.0000000 0.0000000 0.0000000 1.2683432 2 Cs 1.3415407 0.0056400 0.0000000 0.0056400 1.3415407 0.0000000 0.0000000 0.0000000 1.2683432 3 Cs 1.3050498 -0.0000000 0.0000000 0.0000000 1.3050498 0.0000000 0.0000000 0.0000000 1.3475777 4 Cs 1.3415407 -0.0056400 0.0000000 -0.0056400 1.3415407 0.0000000 0.0000000 0.0000000 1.2683432 5 Cs 1.3050498 -0.0000000 0.0000000 0.0000000 1.3050498 0.0000000 0.0000000 0.0000000 1.3475777 6 Cs 1.3415407 0.0056400 0.0000000 0.0056400 1.3415407 0.0000000 0.0000000 0.0000000 1.2683432 7 Zn 1.7234503 -0.0000000 0.0000000 0.0000000 1.7234503 0.0000000 0.0000000 0.0000000 1.9702033 8 Zn 1.7234503 -0.0000000 0.0000000 0.0000000 1.7234503 0.0000000 0.0000000 0.0000000 1.9702033 9 Cl -1.0967713 0.2102670 -0.2166335 0.2102670 -1.0967713 0.2166335 -0.2307428 0.2307428 -1.1563812 10 Cl -1.0967713 0.2102670 0.2166335 0.2102670 -1.0967713 -0.2166335 0.2307428 -0.2307428 -1.1563812 11 Cl -1.0967713 0.2102670 -0.2166335 0.2102670 -1.0967713 0.2166335 -0.2307428 0.2307428 -1.1563812 12 Cl -1.3244962 0.0652281 0.0000000 -0.0652281 -1.3244962 0.0000000 0.0000000 0.0000000 -1.2289428 13 Cl -1.0967713 -0.2102670 0.2166335 -0.2102670 -1.0967713 0.2166335 0.2307428 0.2307428 -1.1563812 14 Cl -1.0967713 -0.2102670 0.2166335 -0.2102670 -1.0967713 0.2166335 0.2307428 0.2307428 -1.1563812 15 Cl -1.0967713 -0.2102670 -0.2166335 -0.2102670 -1.0967713 -0.2166335 -0.2307428 -0.2307428 -1.1563812 16 Cl -1.0967713 0.2102670 0.2166335 0.2102670 -1.0967713 -0.2166335 0.2307428 -0.2307428 -1.1563812 17 Cl -1.0967713 -0.2102670 -0.2166335 -0.2102670 -1.0967713 -0.2166335 -0.2307428 -0.2307428 -1.1563812 18 Cl -1.3244962 -0.0652281 0.0000000 0.0652281 -1.3244962 0.0000000 0.0000000 0.0000000 -1.2289428 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 14400/14400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 1.095 Solver_block: 160 / 160 - Time: 0.682 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.799 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 14400/14400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:52:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:52:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.564107110000000 4.564107110000000 7.190516445000000 b 4.564107110000000 -4.564107110000000 7.190516445000000 c 4.564107110000000 4.564107110000000 -7.190516445000000 Atomic positions (fractional): 1 Cs 0.83623552096392 0.33623552096392 0.17247104192784 132.905 2 Cs 0.33623552096392 0.16376447903608 0.50000000000000 132.905 3 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 4 Cs 0.16376447903608 0.66376447903608 0.82752895807216 132.905 5 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 6 Cs 0.66376447903608 0.83623552096392 0.50000000000000 132.905 7 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 8 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 9 Cl 0.29741629890308 0.51631734231077 0.50000000000000 35.453 10 Cl 0.01631734231077 0.79741629890308 0.50000000000000 35.453 11 Cl 0.70258370109692 0.48368265768923 0.50000000000000 35.453 12 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 13 Cl 0.79741629890308 0.29741629890308 0.78109895659230 35.453 14 Cl 0.20258370109692 0.70258370109692 0.21890104340770 35.453 15 Cl 0.51631734231077 0.01631734231077 0.21890104340770 35.453 16 Cl 0.98368265768923 0.20258370109692 0.50000000000000 35.453 17 Cl 0.48368265768923 0.98368265768923 0.78109895659230 35.453 18 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.256428440000001 0.000000000000000 0.000000000000000 b 0.000000000000000 18.256428440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.381032890000000 Atomic positions (fractional): 1 Cs 0.16811776048196 0.41811776048196 0.00000000000000 132.905 > 1 2 Cs 0.66811776048196 0.41811776048196 0.00000000000000 132.905 > 1 3 Cs 0.16811776048196 0.91811776048196 0.00000000000000 132.905 > 1 4 Cs 0.66811776048196 0.91811776048196 0.00000000000000 132.905 > 1 5 Cs 0.08188223951804 0.16811776048196 0.00000000000000 132.905 > 5 6 Cs 0.58188223951804 0.16811776048196 0.00000000000000 132.905 > 5 7 Cs 0.08188223951804 0.66811776048196 0.00000000000000 132.905 > 5 8 Cs 0.58188223951804 0.66811776048196 0.00000000000000 132.905 > 5 9 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 9 10 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 9 11 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 9 12 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 9 13 Cs 0.33188223951804 0.08188223951804 0.00000000000000 132.905 > 13 14 Cs 0.83188223951804 0.08188223951804 0.00000000000000 132.905 > 13 15 Cs 0.33188223951804 0.58188223951804 0.00000000000000 132.905 > 13 16 Cs 0.83188223951804 0.58188223951804 0.00000000000000 132.905 > 13 17 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 17 18 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 17 19 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 17 20 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 17 21 Cs 0.41811776048196 0.33188223951804 0.00000000000000 132.905 > 21 22 Cs 0.91811776048196 0.33188223951804 0.00000000000000 132.905 > 21 23 Cs 0.41811776048196 0.83188223951804 0.00000000000000 132.905 > 21 24 Cs 0.91811776048196 0.83188223951804 0.00000000000000 132.905 > 21 25 Cs 0.41811776048196 0.16811776048196 0.50000000000000 132.905 > 1 26 Cs 0.91811776048196 0.16811776048196 0.50000000000000 132.905 > 1 27 Cs 0.41811776048196 0.66811776048196 0.50000000000000 132.905 > 1 28 Cs 0.91811776048196 0.66811776048196 0.50000000000000 132.905 > 1 29 Cs 0.33188223951804 0.41811776048196 0.50000000000000 132.905 > 5 30 Cs 0.83188223951804 0.41811776048196 0.50000000000000 132.905 > 5 31 Cs 0.33188223951804 0.91811776048196 0.50000000000000 132.905 > 5 32 Cs 0.83188223951804 0.91811776048196 0.50000000000000 132.905 > 5 33 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 9 34 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 9 35 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 9 36 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 9 37 Cs 0.08188223951804 0.33188223951804 0.50000000000000 132.905 > 13 38 Cs 0.58188223951804 0.33188223951804 0.50000000000000 132.905 > 13 39 Cs 0.08188223951804 0.83188223951804 0.50000000000000 132.905 > 13 40 Cs 0.58188223951804 0.83188223951804 0.50000000000000 132.905 > 13 41 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 17 42 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 17 43 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 17 44 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 17 45 Cs 0.16811776048196 0.08188223951804 0.50000000000000 132.905 > 21 46 Cs 0.66811776048196 0.08188223951804 0.50000000000000 132.905 > 21 47 Cs 0.16811776048196 0.58188223951804 0.50000000000000 132.905 > 21 48 Cs 0.66811776048196 0.58188223951804 0.50000000000000 132.905 > 21 49 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 49 50 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 49 51 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 49 52 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 49 53 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 53 54 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 53 55 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 53 56 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 53 57 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 49 58 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 49 59 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 49 60 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 49 61 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 53 62 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 53 63 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 53 64 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 53 65 Cl 0.17972526085192 0.07027473914808 0.15686682060693 35.453 > 65 66 Cl 0.67972526085192 0.07027473914808 0.15686682060693 35.453 > 65 67 Cl 0.17972526085192 0.57027473914808 0.15686682060693 35.453 > 65 68 Cl 0.67972526085192 0.57027473914808 0.15686682060693 35.453 > 65 69 Cl 0.32027473914808 0.42972526085192 0.15686682060693 35.453 > 69 70 Cl 0.82027473914808 0.42972526085192 0.15686682060693 35.453 > 69 71 Cl 0.32027473914808 0.92972526085192 0.15686682060693 35.453 > 69 72 Cl 0.82027473914808 0.92972526085192 0.15686682060693 35.453 > 69 73 Cl 0.07027473914808 0.17972526085192 0.34313317939308 35.453 > 73 74 Cl 0.57027473914808 0.17972526085192 0.34313317939308 35.453 > 73 75 Cl 0.07027473914808 0.67972526085192 0.34313317939308 35.453 > 73 76 Cl 0.57027473914808 0.67972526085192 0.34313317939308 35.453 > 73 77 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 77 78 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 77 79 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 77 80 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 77 81 Cl 0.07027473914808 0.32027473914808 0.15686682060693 35.453 > 81 82 Cl 0.57027473914808 0.32027473914808 0.15686682060693 35.453 > 81 83 Cl 0.07027473914808 0.82027473914808 0.15686682060693 35.453 > 81 84 Cl 0.57027473914808 0.82027473914808 0.15686682060693 35.453 > 81 85 Cl 0.17972526085192 0.42972526085192 0.34313317939308 35.453 > 85 86 Cl 0.67972526085192 0.42972526085192 0.34313317939308 35.453 > 85 87 Cl 0.17972526085192 0.92972526085192 0.34313317939308 35.453 > 85 88 Cl 0.67972526085192 0.92972526085192 0.34313317939308 35.453 > 85 89 Cl 0.42972526085192 0.17972526085192 0.15686682060693 35.453 > 89 90 Cl 0.92972526085192 0.17972526085192 0.15686682060693 35.453 > 89 91 Cl 0.42972526085192 0.67972526085192 0.15686682060693 35.453 > 89 92 Cl 0.92972526085192 0.67972526085192 0.15686682060693 35.453 > 89 93 Cl 0.42972526085192 0.32027473914808 0.34313317939308 35.453 > 93 94 Cl 0.92972526085192 0.32027473914808 0.34313317939308 35.453 > 93 95 Cl 0.42972526085192 0.82027473914808 0.34313317939308 35.453 > 93 96 Cl 0.92972526085192 0.82027473914808 0.34313317939308 35.453 > 93 97 Cl 0.32027473914808 0.07027473914808 0.34313317939308 35.453 > 97 98 Cl 0.82027473914808 0.07027473914808 0.34313317939308 35.453 > 97 99 Cl 0.32027473914808 0.57027473914808 0.34313317939308 35.453 > 97 100 Cl 0.82027473914808 0.57027473914808 0.34313317939308 35.453 > 97 101 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 101 102 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 101 103 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 101 104 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 101 105 Cl 0.42972526085192 0.32027473914808 0.65686682060693 35.453 > 65 106 Cl 0.92972526085192 0.32027473914808 0.65686682060693 35.453 > 65 107 Cl 0.42972526085192 0.82027473914808 0.65686682060693 35.453 > 65 108 Cl 0.92972526085192 0.82027473914808 0.65686682060693 35.453 > 65 109 Cl 0.07027473914808 0.17972526085192 0.65686682060693 35.453 > 69 110 Cl 0.57027473914808 0.17972526085192 0.65686682060693 35.453 > 69 111 Cl 0.07027473914808 0.67972526085192 0.65686682060693 35.453 > 69 112 Cl 0.57027473914808 0.67972526085192 0.65686682060693 35.453 > 69 113 Cl 0.32027473914808 0.42972526085192 0.84313317939307 35.453 > 73 114 Cl 0.82027473914808 0.42972526085192 0.84313317939307 35.453 > 73 115 Cl 0.32027473914808 0.92972526085192 0.84313317939307 35.453 > 73 116 Cl 0.82027473914808 0.92972526085192 0.84313317939307 35.453 > 73 117 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 77 118 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 77 119 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 77 120 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 77 121 Cl 0.32027473914808 0.07027473914808 0.65686682060693 35.453 > 81 122 Cl 0.82027473914808 0.07027473914808 0.65686682060693 35.453 > 81 123 Cl 0.32027473914808 0.57027473914808 0.65686682060693 35.453 > 81 124 Cl 0.82027473914808 0.57027473914808 0.65686682060693 35.453 > 81 125 Cl 0.42972526085192 0.17972526085192 0.84313317939307 35.453 > 85 126 Cl 0.92972526085192 0.17972526085192 0.84313317939307 35.453 > 85 127 Cl 0.42972526085192 0.67972526085192 0.84313317939307 35.453 > 85 128 Cl 0.92972526085192 0.67972526085192 0.84313317939307 35.453 > 85 129 Cl 0.17972526085192 0.42972526085192 0.65686682060693 35.453 > 89 130 Cl 0.67972526085192 0.42972526085192 0.65686682060693 35.453 > 89 131 Cl 0.17972526085192 0.92972526085192 0.65686682060693 35.453 > 89 132 Cl 0.67972526085192 0.92972526085192 0.65686682060693 35.453 > 89 133 Cl 0.17972526085192 0.07027473914808 0.84313317939307 35.453 > 93 134 Cl 0.67972526085192 0.07027473914808 0.84313317939307 35.453 > 93 135 Cl 0.17972526085192 0.57027473914808 0.84313317939307 35.453 > 93 136 Cl 0.67972526085192 0.57027473914808 0.84313317939307 35.453 > 93 137 Cl 0.07027473914808 0.32027473914808 0.84313317939307 35.453 > 97 138 Cl 0.57027473914808 0.32027473914808 0.84313317939307 35.453 > 97 139 Cl 0.07027473914808 0.82027473914808 0.84313317939307 35.453 > 97 140 Cl 0.57027473914808 0.82027473914808 0.84313317939307 35.453 > 97 141 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 101 142 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 101 143 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 101 144 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7532997 0.0000000 0.0000000 0.0000000 2.7532997 0.0000000 0.0000000 0.0000000 2.7723420 -------------------------- Born effective charges -------------------------- 1 Cs 1.3415407 -0.0056400 0.0000000 -0.0056400 1.3415407 0.0000000 0.0000000 0.0000000 1.2683432 2 Cs 1.3415407 0.0056400 0.0000000 0.0056400 1.3415407 0.0000000 0.0000000 0.0000000 1.2683432 3 Cs 1.3050498 -0.0000000 0.0000000 0.0000000 1.3050498 0.0000000 0.0000000 0.0000000 1.3475777 4 Cs 1.3415407 -0.0056400 0.0000000 -0.0056400 1.3415407 0.0000000 0.0000000 0.0000000 1.2683432 5 Cs 1.3050498 -0.0000000 0.0000000 0.0000000 1.3050498 0.0000000 0.0000000 0.0000000 1.3475777 6 Cs 1.3415407 0.0056400 0.0000000 0.0056400 1.3415407 0.0000000 0.0000000 0.0000000 1.2683432 7 Zn 1.7234503 -0.0000000 0.0000000 0.0000000 1.7234503 0.0000000 0.0000000 0.0000000 1.9702033 8 Zn 1.7234503 -0.0000000 0.0000000 0.0000000 1.7234503 0.0000000 0.0000000 0.0000000 1.9702033 9 Cl -1.0967713 0.2102670 -0.2166335 0.2102670 -1.0967713 0.2166335 -0.2307428 0.2307428 -1.1563812 10 Cl -1.0967713 0.2102670 0.2166335 0.2102670 -1.0967713 -0.2166335 0.2307428 -0.2307428 -1.1563812 11 Cl -1.0967713 0.2102670 -0.2166335 0.2102670 -1.0967713 0.2166335 -0.2307428 0.2307428 -1.1563812 12 Cl -1.3244962 0.0652281 0.0000000 -0.0652281 -1.3244962 0.0000000 0.0000000 0.0000000 -1.2289428 13 Cl -1.0967713 -0.2102670 0.2166335 -0.2102670 -1.0967713 0.2166335 0.2307428 0.2307428 -1.1563812 14 Cl -1.0967713 -0.2102670 0.2166335 -0.2102670 -1.0967713 0.2166335 0.2307428 0.2307428 -1.1563812 15 Cl -1.0967713 -0.2102670 -0.2166335 -0.2102670 -1.0967713 -0.2166335 -0.2307428 -0.2307428 -1.1563812 16 Cl -1.0967713 0.2102670 0.2166335 0.2102670 -1.0967713 -0.2166335 0.2307428 -0.2307428 -1.1563812 17 Cl -1.0967713 -0.2102670 -0.2166335 -0.2102670 -1.0967713 -0.2166335 -0.2307428 -0.2307428 -1.1563812 18 Cl -1.3244962 -0.0652281 0.0000000 0.0652281 -1.3244962 0.0000000 0.0000000 0.0000000 -1.2289428 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxy) -0.00000000 (xxy) -0.00000000 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:52:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:52:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.564107110000000 4.564107110000000 7.190516445000000 b 4.564107110000000 -4.564107110000000 7.190516445000000 c 4.564107110000000 4.564107110000000 -7.190516445000000 Atomic positions (fractional): 1 Cs 0.83623552096392 0.33623552096392 0.17247104192784 132.905 2 Cs 0.33623552096392 0.16376447903608 0.50000000000000 132.905 3 Cs 0.25000000000000 0.25000000000000 0.00000000000000 132.905 4 Cs 0.16376447903608 0.66376447903608 0.82752895807216 132.905 5 Cs 0.75000000000000 0.75000000000000 0.00000000000000 132.905 6 Cs 0.66376447903608 0.83623552096392 0.50000000000000 132.905 7 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 8 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 9 Cl 0.29741629890308 0.51631734231077 0.50000000000000 35.453 10 Cl 0.01631734231077 0.79741629890308 0.50000000000000 35.453 11 Cl 0.70258370109692 0.48368265768923 0.50000000000000 35.453 12 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 13 Cl 0.79741629890308 0.29741629890308 0.78109895659230 35.453 14 Cl 0.20258370109692 0.70258370109692 0.21890104340770 35.453 15 Cl 0.51631734231077 0.01631734231077 0.21890104340770 35.453 16 Cl 0.98368265768923 0.20258370109692 0.50000000000000 35.453 17 Cl 0.48368265768923 0.98368265768923 0.78109895659230 35.453 18 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.256428440000001 0.000000000000000 0.000000000000000 b 0.000000000000000 18.256428440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.381032890000000 Atomic positions (fractional): 1 Cs 0.16811776048196 0.41811776048196 0.00000000000000 132.905 > 1 2 Cs 0.66811776048196 0.41811776048196 0.00000000000000 132.905 > 1 3 Cs 0.16811776048196 0.91811776048196 0.00000000000000 132.905 > 1 4 Cs 0.66811776048196 0.91811776048196 0.00000000000000 132.905 > 1 5 Cs 0.08188223951804 0.16811776048196 0.00000000000000 132.905 > 5 6 Cs 0.58188223951804 0.16811776048196 0.00000000000000 132.905 > 5 7 Cs 0.08188223951804 0.66811776048196 0.00000000000000 132.905 > 5 8 Cs 0.58188223951804 0.66811776048196 0.00000000000000 132.905 > 5 9 Cs 0.00000000000000 0.00000000000000 0.25000000000000 132.905 > 9 10 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 9 11 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 9 12 Cs 0.50000000000000 0.50000000000000 0.25000000000000 132.905 > 9 13 Cs 0.33188223951804 0.08188223951804 0.00000000000000 132.905 > 13 14 Cs 0.83188223951804 0.08188223951804 0.00000000000000 132.905 > 13 15 Cs 0.33188223951804 0.58188223951804 0.00000000000000 132.905 > 13 16 Cs 0.83188223951804 0.58188223951804 0.00000000000000 132.905 > 13 17 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 17 18 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 17 19 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 17 20 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 17 21 Cs 0.41811776048196 0.33188223951804 0.00000000000000 132.905 > 21 22 Cs 0.91811776048196 0.33188223951804 0.00000000000000 132.905 > 21 23 Cs 0.41811776048196 0.83188223951804 0.00000000000000 132.905 > 21 24 Cs 0.91811776048196 0.83188223951804 0.00000000000000 132.905 > 21 25 Cs 0.41811776048196 0.16811776048196 0.50000000000000 132.905 > 1 26 Cs 0.91811776048196 0.16811776048196 0.50000000000000 132.905 > 1 27 Cs 0.41811776048196 0.66811776048196 0.50000000000000 132.905 > 1 28 Cs 0.91811776048196 0.66811776048196 0.50000000000000 132.905 > 1 29 Cs 0.33188223951804 0.41811776048196 0.50000000000000 132.905 > 5 30 Cs 0.83188223951804 0.41811776048196 0.50000000000000 132.905 > 5 31 Cs 0.33188223951804 0.91811776048196 0.50000000000000 132.905 > 5 32 Cs 0.83188223951804 0.91811776048196 0.50000000000000 132.905 > 5 33 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 9 34 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 9 35 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 9 36 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 9 37 Cs 0.08188223951804 0.33188223951804 0.50000000000000 132.905 > 13 38 Cs 0.58188223951804 0.33188223951804 0.50000000000000 132.905 > 13 39 Cs 0.08188223951804 0.83188223951804 0.50000000000000 132.905 > 13 40 Cs 0.58188223951804 0.83188223951804 0.50000000000000 132.905 > 13 41 Cs 0.00000000000000 0.00000000000000 0.75000000000000 132.905 > 17 42 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 17 43 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 17 44 Cs 0.50000000000000 0.50000000000000 0.75000000000000 132.905 > 17 45 Cs 0.16811776048196 0.08188223951804 0.50000000000000 132.905 > 21 46 Cs 0.66811776048196 0.08188223951804 0.50000000000000 132.905 > 21 47 Cs 0.16811776048196 0.58188223951804 0.50000000000000 132.905 > 21 48 Cs 0.66811776048196 0.58188223951804 0.50000000000000 132.905 > 21 49 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 49 50 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 49 51 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 49 52 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 49 53 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 53 54 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 53 55 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 53 56 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 53 57 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 49 58 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 49 59 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 49 60 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 49 61 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 53 62 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 53 63 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 53 64 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 53 65 Cl 0.17972526085192 0.07027473914808 0.15686682060693 35.453 > 65 66 Cl 0.67972526085192 0.07027473914808 0.15686682060693 35.453 > 65 67 Cl 0.17972526085192 0.57027473914808 0.15686682060693 35.453 > 65 68 Cl 0.67972526085192 0.57027473914808 0.15686682060693 35.453 > 65 69 Cl 0.32027473914808 0.42972526085192 0.15686682060693 35.453 > 69 70 Cl 0.82027473914808 0.42972526085192 0.15686682060693 35.453 > 69 71 Cl 0.32027473914808 0.92972526085192 0.15686682060693 35.453 > 69 72 Cl 0.82027473914808 0.92972526085192 0.15686682060693 35.453 > 69 73 Cl 0.07027473914808 0.17972526085192 0.34313317939308 35.453 > 73 74 Cl 0.57027473914808 0.17972526085192 0.34313317939308 35.453 > 73 75 Cl 0.07027473914808 0.67972526085192 0.34313317939308 35.453 > 73 76 Cl 0.57027473914808 0.67972526085192 0.34313317939308 35.453 > 73 77 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 77 78 Cl 0.75000000000000 0.25000000000000 0.00000000000000 35.453 > 77 79 Cl 0.25000000000000 0.75000000000000 0.00000000000000 35.453 > 77 80 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 77 81 Cl 0.07027473914808 0.32027473914808 0.15686682060693 35.453 > 81 82 Cl 0.57027473914808 0.32027473914808 0.15686682060693 35.453 > 81 83 Cl 0.07027473914808 0.82027473914808 0.15686682060693 35.453 > 81 84 Cl 0.57027473914808 0.82027473914808 0.15686682060693 35.453 > 81 85 Cl 0.17972526085192 0.42972526085192 0.34313317939308 35.453 > 85 86 Cl 0.67972526085192 0.42972526085192 0.34313317939308 35.453 > 85 87 Cl 0.17972526085192 0.92972526085192 0.34313317939308 35.453 > 85 88 Cl 0.67972526085192 0.92972526085192 0.34313317939308 35.453 > 85 89 Cl 0.42972526085192 0.17972526085192 0.15686682060693 35.453 > 89 90 Cl 0.92972526085192 0.17972526085192 0.15686682060693 35.453 > 89 91 Cl 0.42972526085192 0.67972526085192 0.15686682060693 35.453 > 89 92 Cl 0.92972526085192 0.67972526085192 0.15686682060693 35.453 > 89 93 Cl 0.42972526085192 0.32027473914808 0.34313317939308 35.453 > 93 94 Cl 0.92972526085192 0.32027473914808 0.34313317939308 35.453 > 93 95 Cl 0.42972526085192 0.82027473914808 0.34313317939308 35.453 > 93 96 Cl 0.92972526085192 0.82027473914808 0.34313317939308 35.453 > 93 97 Cl 0.32027473914808 0.07027473914808 0.34313317939308 35.453 > 97 98 Cl 0.82027473914808 0.07027473914808 0.34313317939308 35.453 > 97 99 Cl 0.32027473914808 0.57027473914808 0.34313317939308 35.453 > 97 100 Cl 0.82027473914808 0.57027473914808 0.34313317939308 35.453 > 97 101 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 101 102 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 101 103 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 101 104 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 101 105 Cl 0.42972526085192 0.32027473914808 0.65686682060693 35.453 > 65 106 Cl 0.92972526085192 0.32027473914808 0.65686682060693 35.453 > 65 107 Cl 0.42972526085192 0.82027473914808 0.65686682060693 35.453 > 65 108 Cl 0.92972526085192 0.82027473914808 0.65686682060693 35.453 > 65 109 Cl 0.07027473914808 0.17972526085192 0.65686682060693 35.453 > 69 110 Cl 0.57027473914808 0.17972526085192 0.65686682060693 35.453 > 69 111 Cl 0.07027473914808 0.67972526085192 0.65686682060693 35.453 > 69 112 Cl 0.57027473914808 0.67972526085192 0.65686682060693 35.453 > 69 113 Cl 0.32027473914808 0.42972526085192 0.84313317939307 35.453 > 73 114 Cl 0.82027473914808 0.42972526085192 0.84313317939307 35.453 > 73 115 Cl 0.32027473914808 0.92972526085192 0.84313317939307 35.453 > 73 116 Cl 0.82027473914808 0.92972526085192 0.84313317939307 35.453 > 73 117 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 77 118 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 77 119 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 77 120 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 77 121 Cl 0.32027473914808 0.07027473914808 0.65686682060693 35.453 > 81 122 Cl 0.82027473914808 0.07027473914808 0.65686682060693 35.453 > 81 123 Cl 0.32027473914808 0.57027473914808 0.65686682060693 35.453 > 81 124 Cl 0.82027473914808 0.57027473914808 0.65686682060693 35.453 > 81 125 Cl 0.42972526085192 0.17972526085192 0.84313317939307 35.453 > 85 126 Cl 0.92972526085192 0.17972526085192 0.84313317939307 35.453 > 85 127 Cl 0.42972526085192 0.67972526085192 0.84313317939307 35.453 > 85 128 Cl 0.92972526085192 0.67972526085192 0.84313317939307 35.453 > 85 129 Cl 0.17972526085192 0.42972526085192 0.65686682060693 35.453 > 89 130 Cl 0.67972526085192 0.42972526085192 0.65686682060693 35.453 > 89 131 Cl 0.17972526085192 0.92972526085192 0.65686682060693 35.453 > 89 132 Cl 0.67972526085192 0.92972526085192 0.65686682060693 35.453 > 89 133 Cl 0.17972526085192 0.07027473914808 0.84313317939307 35.453 > 93 134 Cl 0.67972526085192 0.07027473914808 0.84313317939307 35.453 > 93 135 Cl 0.17972526085192 0.57027473914808 0.84313317939307 35.453 > 93 136 Cl 0.67972526085192 0.57027473914808 0.84313317939307 35.453 > 93 137 Cl 0.07027473914808 0.32027473914808 0.84313317939307 35.453 > 97 138 Cl 0.57027473914808 0.32027473914808 0.84313317939307 35.453 > 97 139 Cl 0.07027473914808 0.82027473914808 0.84313317939307 35.453 > 97 140 Cl 0.57027473914808 0.82027473914808 0.84313317939307 35.453 > 97 141 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 101 142 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 101 143 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 101 144 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.7532997 0.0000000 0.0000000 0.0000000 2.7532997 0.0000000 0.0000000 0.0000000 2.7723420 -------------------------- Born effective charges -------------------------- 1 Cs 1.3415407 -0.0056400 0.0000000 -0.0056400 1.3415407 0.0000000 0.0000000 0.0000000 1.2683432 2 Cs 1.3415407 0.0056400 0.0000000 0.0056400 1.3415407 0.0000000 0.0000000 0.0000000 1.2683432 3 Cs 1.3050498 -0.0000000 0.0000000 0.0000000 1.3050498 0.0000000 0.0000000 0.0000000 1.3475777 4 Cs 1.3415407 -0.0056400 0.0000000 -0.0056400 1.3415407 0.0000000 0.0000000 0.0000000 1.2683432 5 Cs 1.3050498 -0.0000000 0.0000000 0.0000000 1.3050498 0.0000000 0.0000000 0.0000000 1.3475777 6 Cs 1.3415407 0.0056400 0.0000000 0.0056400 1.3415407 0.0000000 0.0000000 0.0000000 1.2683432 7 Zn 1.7234503 -0.0000000 0.0000000 0.0000000 1.7234503 0.0000000 0.0000000 0.0000000 1.9702033 8 Zn 1.7234503 -0.0000000 0.0000000 0.0000000 1.7234503 0.0000000 0.0000000 0.0000000 1.9702033 9 Cl -1.0967713 0.2102670 -0.2166335 0.2102670 -1.0967713 0.2166335 -0.2307428 0.2307428 -1.1563812 10 Cl -1.0967713 0.2102670 0.2166335 0.2102670 -1.0967713 -0.2166335 0.2307428 -0.2307428 -1.1563812 11 Cl -1.0967713 0.2102670 -0.2166335 0.2102670 -1.0967713 0.2166335 -0.2307428 0.2307428 -1.1563812 12 Cl -1.3244962 0.0652281 0.0000000 -0.0652281 -1.3244962 0.0000000 0.0000000 0.0000000 -1.2289428 13 Cl -1.0967713 -0.2102670 0.2166335 -0.2102670 -1.0967713 0.2166335 0.2307428 0.2307428 -1.1563812 14 Cl -1.0967713 -0.2102670 0.2166335 -0.2102670 -1.0967713 0.2166335 0.2307428 0.2307428 -1.1563812 15 Cl -1.0967713 -0.2102670 -0.2166335 -0.2102670 -1.0967713 -0.2166335 -0.2307428 -0.2307428 -1.1563812 16 Cl -1.0967713 0.2102670 0.2166335 0.2102670 -1.0967713 -0.2166335 0.2307428 -0.2307428 -1.1563812 17 Cl -1.0967713 -0.2102670 -0.2166335 -0.2102670 -1.0967713 -0.2166335 -0.2307428 -0.2307428 -1.1563812 18 Cl -1.3244962 -0.0652281 0.0000000 0.0652281 -1.3244962 0.0000000 0.0000000 0.0000000 -1.2289428 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxy) -0.00000000 (xxy) -0.00000000 (xyx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 5 30 ] Grid generation matrix: [ 0 5 5 ] [ 5 0 5 ] [ 3 3 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.49, Number of G-points: 299, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.732 ( 0.000 0.000 0.000) 0.000 0.732 ( 0.000 0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.061 ( 0.000 0.000 0.000) 0.000 1.061 ( 0.000 0.000 0.000) 0.000 1.109 ( 0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 2.052 ( 0.000 0.000 0.000) 0.000 2.052 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.154 ( 0.000 0.000 0.000) 0.000 2.154 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.160 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.330 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.752 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.265 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 3.964 ( 0.000 0.000 0.000) 0.000 8.580 ( 0.000 0.000 0.000) 0.000 8.595 ( 0.000 0.000 0.000) 0.000 8.595 ( 0.000 0.000 0.000) 0.000 8.600 ( 0.000 0.000 0.000) 0.000 8.605 ( 0.000 0.000 0.000) 0.000 8.605 ( 0.000 0.000 0.000) 0.000 8.783 ( 0.000 0.000 0.000) 0.000 8.841 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( 8.121 8.121 0.000) 11.484 0.503 ( 10.694 10.694 0.000) 15.124 0.706 ( -1.010 -1.010 0.000) 1.428 0.744 ( 15.193 15.193 0.000) 21.486 0.862 ( 3.914 3.914 0.000) 5.535 1.016 ( -1.785 -1.785 0.000) 2.524 1.036 ( -0.530 -0.530 0.000) 0.750 1.113 ( 0.041 0.041 0.000) 0.058 1.181 ( 5.608 5.608 0.000) 7.931 1.213 ( 2.871 2.871 0.000) 4.060 1.284 ( -0.385 -0.385 0.000) 0.544 1.309 ( -1.020 -1.020 0.000) 1.443 1.367 ( 0.316 0.316 0.000) 0.446 1.438 ( 0.130 0.130 0.000) 0.184 1.482 ( -3.228 -3.228 0.000) 4.566 1.482 ( 3.959 3.959 0.000) 5.599 1.601 ( 0.577 0.577 0.000) 0.816 1.622 ( -0.303 -0.303 0.000) 0.428 1.775 ( -3.410 -3.410 0.000) 4.822 1.802 ( 0.462 0.462 0.000) 0.653 1.933 ( -6.016 -6.016 0.000) 8.508 1.973 ( -3.764 -3.764 0.000) 5.323 2.020 ( -1.867 -1.867 0.000) 2.640 2.022 ( 5.843 5.843 0.000) 8.263 2.035 ( -0.562 -0.562 0.000) 0.795 2.159 ( 0.232 0.232 0.000) 0.329 2.170 ( 0.243 0.243 0.000) 0.343 2.244 ( 1.551 1.551 0.000) 2.193 2.300 ( 4.145 4.145 0.000) 5.863 2.343 ( -1.254 -1.254 0.000) 1.774 2.375 ( -4.035 -4.035 0.000) 5.707 2.541 ( -3.477 -3.477 0.000) 4.917 2.722 ( -0.977 -0.977 0.000) 1.382 3.088 ( 2.946 2.946 0.000) 4.166 3.122 ( -5.486 -5.486 0.000) 7.759 3.367 ( 0.707 0.707 0.000) 1.000 3.377 ( -1.056 -1.056 0.000) 1.493 3.414 ( -0.157 -0.157 0.000) 0.222 3.471 ( -1.128 -1.128 0.000) 1.596 3.646 ( -1.500 -1.500 0.000) 2.122 3.701 ( -1.991 -1.991 0.000) 2.815 3.742 ( 0.412 0.412 0.000) 0.583 3.776 ( 1.713 1.713 0.000) 2.422 3.802 ( 2.873 2.873 0.000) 4.064 3.960 ( 0.270 0.270 0.000) 0.382 4.238 ( 0.090 0.090 0.000) 0.128 8.557 ( -1.311 -1.311 0.000) 1.854 8.585 ( 0.218 0.218 0.000) 0.308 8.602 ( -0.100 -0.100 0.000) 0.141 8.608 ( 0.501 0.501 0.000) 0.709 8.616 ( 0.449 0.449 0.000) 0.635 8.790 ( 0.250 0.250 0.000) 0.353 8.845 ( 0.239 0.239 0.000) 0.338 9.013 ( -0.176 -0.176 0.000) 0.249 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -0.635 -0.635 0.000) 0.898 0.701 ( 5.609 5.609 0.000) 7.932 0.890 ( 5.869 5.869 0.000) 8.300 0.943 ( -1.098 -1.098 0.000) 1.553 0.976 ( -2.541 -2.541 0.000) 3.594 0.997 ( 2.632 2.632 0.000) 3.723 1.107 ( -0.211 -0.211 0.000) 0.299 1.143 ( 2.843 2.843 0.000) 4.021 1.211 ( -3.049 -3.049 0.000) 4.312 1.253 ( -1.122 -1.122 0.000) 1.586 1.311 ( -3.064 -3.064 0.000) 4.333 1.395 ( 1.431 1.431 0.000) 2.024 1.396 ( -1.078 -1.078 0.000) 1.525 1.439 ( 2.135 2.135 0.000) 3.019 1.494 ( 5.958 5.958 0.000) 8.426 1.596 ( -1.720 -1.720 0.000) 2.433 1.612 ( -0.897 -0.897 0.000) 1.268 1.624 ( 0.334 0.334 0.000) 0.473 1.635 ( 7.482 7.482 0.000) 10.582 1.747 ( -1.469 -1.469 0.000) 2.077 1.794 ( -4.352 -4.352 0.000) 6.154 1.915 ( 2.186 2.186 0.000) 3.091 2.013 ( 0.362 0.362 0.000) 0.511 2.015 ( -0.279 -0.279 0.000) 0.394 2.118 ( -6.964 -6.964 0.000) 9.848 2.167 ( -0.145 -0.145 0.000) 0.205 2.169 ( 0.152 0.152 0.000) 0.214 2.242 ( -2.239 -2.239 0.000) 3.167 2.264 ( 3.793 3.793 0.000) 5.365 2.307 ( 1.069 1.069 0.000) 1.512 2.388 ( -2.308 -2.308 0.000) 3.264 2.527 ( 5.684 5.684 0.000) 8.039 2.694 ( -0.255 -0.255 0.000) 0.360 2.852 ( -6.189 -6.189 0.000) 8.752 3.219 ( 2.274 2.274 0.000) 3.216 3.253 ( -2.592 -2.592 0.000) 3.666 3.385 ( -0.307 -0.307 0.000) 0.434 3.392 ( -0.166 -0.166 0.000) 0.235 3.490 ( 0.482 0.482 0.000) 0.681 3.574 ( -1.464 -1.464 0.000) 2.070 3.616 ( -1.339 -1.339 0.000) 1.893 3.750 ( 0.052 0.052 0.000) 0.074 3.835 ( 0.765 0.765 0.000) 1.082 3.904 ( 1.361 1.361 0.000) 1.925 4.014 ( 2.083 2.083 0.000) 2.945 4.190 ( -2.028 -2.028 0.000) 2.868 8.506 ( -0.754 -0.754 0.000) 1.066 8.595 ( 0.165 0.165 0.000) 0.233 8.596 ( -0.097 -0.097 0.000) 0.137 8.629 ( 0.328 0.328 0.000) 0.464 8.634 ( 0.248 0.248 0.000) 0.351 8.799 ( 0.122 0.122 0.000) 0.173 8.860 ( 0.308 0.308 0.000) 0.436 8.998 ( -0.367 -0.367 0.000) 0.519 ======================= Grid point 5 (4/24) ======================= q-point: ( 0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 0.000 12.001 -2.744) 12.311 0.696 ( 0.000 5.011 3.236) 5.965 0.769 ( 0.000 -0.780 3.281) 3.373 0.931 ( -0.000 0.199 -1.288) 1.303 1.035 ( 0.000 2.726 3.063) 4.101 1.062 ( 0.000 2.496 3.324) 4.157 1.077 ( -0.000 -0.117 -0.376) 0.394 1.113 ( 0.000 1.642 -0.202) 1.654 1.197 ( 0.000 2.989 0.762) 3.085 1.238 ( 0.000 2.992 3.837) 4.865 1.310 ( 0.000 4.493 1.786) 4.834 1.356 ( -0.000 1.290 -1.608) 2.062 1.390 ( 0.000 -0.162 3.013) 3.018 1.482 ( 0.000 0.939 3.481) 3.606 1.539 ( 0.000 1.864 1.054) 2.141 1.559 ( 0.000 1.035 4.011) 4.143 1.623 ( 0.000 -0.507 3.251) 3.290 1.651 ( 0.000 3.235 0.277) 3.247 1.764 ( -0.000 0.414 -2.410) 2.445 1.813 ( -0.000 -4.673 0.776) 4.737 1.895 ( -0.000 -4.805 -0.697) 4.855 1.896 ( -0.000 -3.741 -6.597) 7.583 1.954 ( -0.000 1.327 -1.078) 1.710 1.954 ( -0.000 0.489 -1.465) 1.544 2.050 ( 0.000 2.086 1.307) 2.462 2.057 ( 0.000 -2.701 1.437) 3.059 2.140 ( -0.000 -1.957 -2.592) 3.248 2.145 ( -0.000 -1.611 -4.873) 5.133 2.329 ( -0.000 4.541 -2.595) 5.231 2.357 ( 0.000 -5.953 4.616) 7.533 2.384 ( 0.000 -0.602 0.338) 0.690 2.433 ( -0.000 -3.590 -0.617) 3.642 2.824 ( 0.000 3.177 1.101) 3.363 2.992 ( -0.000 -6.958 -2.943) 7.555 3.174 ( 0.000 5.039 1.686) 5.314 3.320 ( -0.000 -4.339 -1.165) 4.493 3.411 ( 0.000 2.227 0.115) 2.230 3.432 ( 0.000 -0.879 0.781) 1.175 3.472 ( 0.000 0.827 1.126) 1.397 3.555 ( -0.000 -0.888 -4.635) 4.719 3.653 ( -0.000 -1.237 0.212) 1.255 3.673 ( -0.000 0.469 -3.028) 3.064 3.872 ( 0.000 -0.334 4.573) 4.585 3.898 ( 0.000 2.283 1.446) 2.702 4.012 ( 0.000 3.098 -0.519) 3.141 4.113 ( -0.000 -3.006 -1.510) 3.364 8.556 ( -0.000 -0.556 -0.137) 0.572 8.560 ( -0.000 -0.087 -0.839) 0.844 8.594 ( 0.000 0.188 0.324) 0.375 8.602 ( -0.000 0.122 -0.288) 0.312 8.710 ( 0.000 1.212 3.033) 3.266 8.771 ( -0.000 1.393 -1.981) 2.422 8.907 ( -0.000 3.971 -1.786) 4.354 8.963 ( 0.000 -5.828 2.659) 6.406 ======================= Grid point 6 (5/24) ======================= q-point: (-0.63 -0.03 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 3.083 -2.977 -4.365) 6.117 0.824 ( 1.299 1.682 -2.721) 3.453 0.870 ( -0.670 1.582 -0.639) 1.833 0.923 ( 2.898 5.914 -4.652) 8.063 1.071 ( -1.556 2.457 1.414) 3.234 1.081 ( 0.765 -1.781 0.431) 1.985 1.111 ( -2.357 -0.264 -2.164) 3.211 1.127 ( 0.670 2.092 1.999) 2.970 1.202 ( -2.524 -0.895 0.495) 2.723 1.254 ( -0.088 -0.149 -6.246) 6.249 1.325 ( 0.193 2.737 -0.955) 2.905 1.358 ( -1.410 2.231 -0.718) 2.736 1.433 ( -4.604 0.848 2.141) 5.148 1.487 ( -4.256 0.520 -2.132) 4.789 1.546 ( 1.637 -2.233 -0.358) 2.792 1.566 ( 1.867 -1.234 1.930) 2.956 1.609 ( -0.890 -0.089 -0.491) 1.021 1.668 ( -2.240 2.775 -1.898) 4.040 1.742 ( 0.433 1.617 6.505) 6.717 1.771 ( 0.595 -1.616 1.221) 2.111 1.826 ( 0.444 1.367 2.520) 2.901 1.876 ( 1.848 -4.314 -3.073) 5.609 1.919 ( 2.787 -2.014 -0.785) 3.527 1.968 ( -3.542 0.934 -1.231) 3.865 2.030 ( 1.170 1.268 6.467) 6.693 2.085 ( 2.647 -4.398 -4.010) 6.514 2.129 ( 2.573 -2.747 -0.107) 3.765 2.225 ( 4.310 2.859 -1.871) 5.500 2.275 ( 0.605 -1.032 3.497) 3.697 2.346 ( -0.746 -2.510 1.870) 3.218 2.364 ( -1.565 0.039 2.690) 3.112 2.508 ( 2.521 6.719 -4.641) 8.546 2.805 ( -3.979 -5.069 -1.737) 6.674 2.863 ( -4.458 5.277 2.871) 7.481 3.210 ( -0.353 -3.702 -1.010) 3.853 3.289 ( -0.642 4.858 0.539) 4.930 3.387 ( -0.928 -1.412 0.255) 1.709 3.433 ( -1.476 1.616 -0.719) 2.304 3.499 ( 1.519 -0.618 2.105) 2.668 3.560 ( 1.743 -0.740 -2.284) 2.967 3.606 ( -1.566 -1.123 -0.190) 1.937 3.670 ( -2.219 1.841 -3.378) 4.442 3.874 ( 1.617 -1.156 3.629) 4.138 3.951 ( 2.124 0.484 -0.476) 2.230 4.020 ( -0.121 -1.778 3.203) 3.665 4.090 ( 1.137 -1.024 -1.587) 2.204 8.522 ( -0.706 -0.727 1.259) 1.616 8.561 ( 0.424 -0.380 -0.788) 0.972 8.594 ( -0.309 0.013 -0.252) 0.399 8.614 ( 0.010 0.710 -0.489) 0.863 8.731 ( 0.375 0.462 2.227) 2.306 8.785 ( 0.755 -0.884 -2.407) 2.673 8.855 ( -0.411 -2.379 2.553) 3.514 9.004 ( -1.648 4.618 -2.694) 5.595 ======================= Grid point 9 (6/24) ======================= q-point: ( 0.37 -0.03 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( -7.788 7.788 3.342) 11.509 0.544 ( -5.259 5.259 10.282) 12.690 0.833 ( 0.824 -0.824 8.418) 8.498 0.888 ( -3.115 3.115 5.213) 6.825 0.991 ( -7.926 7.926 10.769) 15.543 1.005 ( 2.107 -2.107 -0.280) 2.993 1.073 ( 0.062 -0.062 2.826) 2.827 1.131 ( -0.382 0.382 1.653) 1.740 1.131 ( -2.158 2.158 -2.173) 3.746 1.175 ( -4.074 4.074 0.554) 5.789 1.314 ( 0.700 -0.700 2.778) 2.949 1.325 ( 0.581 -0.581 -1.402) 1.625 1.400 ( 0.766 -0.766 2.145) 2.403 1.442 ( 1.769 -1.769 -2.502) 3.538 1.524 ( -2.925 2.925 7.956) 8.967 1.561 ( -1.410 1.410 4.921) 5.310 1.590 ( -0.538 0.538 -2.401) 2.519 1.631 ( 0.900 -0.900 1.021) 1.632 1.749 ( 2.385 -2.385 -1.638) 3.749 1.767 ( 0.931 -0.931 -2.908) 3.192 1.910 ( -2.416 2.416 -0.750) 3.498 1.942 ( 2.279 -2.279 -4.860) 5.832 1.964 ( 4.421 -4.421 -1.015) 6.334 2.008 ( 0.279 -0.279 -3.080) 3.105 2.047 ( -2.273 2.273 0.418) 3.241 2.123 ( 1.127 -1.127 -3.853) 4.170 2.183 ( -0.916 0.916 -4.794) 4.966 2.204 ( -0.496 0.496 2.635) 2.727 2.287 ( -2.732 2.732 -0.872) 3.961 2.320 ( -1.131 1.131 0.458) 1.664 2.470 ( 3.768 -3.768 -1.580) 5.558 2.547 ( 6.941 -6.941 4.819) 10.935 2.727 ( 0.670 -0.670 0.408) 1.031 3.076 ( 5.280 -5.280 -3.688) 8.328 3.111 ( -2.378 2.378 1.621) 3.733 3.365 ( -0.673 0.673 -0.136) 0.962 3.380 ( 1.822 -1.822 0.201) 2.584 3.425 ( 0.314 -0.314 0.965) 1.062 3.465 ( -1.071 1.071 -0.578) 1.621 3.596 ( -0.429 0.429 -3.706) 3.755 3.648 ( 1.016 -1.016 -2.961) 3.291 3.664 ( 1.370 -1.370 0.388) 1.975 3.862 ( -2.083 2.083 3.412) 4.508 3.881 ( -1.353 1.353 2.487) 3.138 3.956 ( -1.056 1.056 0.019) 1.493 4.168 ( -1.164 1.164 -4.682) 4.963 8.553 ( -0.206 0.206 -2.181) 2.200 8.555 ( 0.467 -0.467 -0.265) 0.712 8.586 ( 0.041 -0.041 0.296) 0.302 8.611 ( 0.125 -0.125 0.641) 0.665 8.683 ( -0.907 0.907 3.159) 3.409 8.748 ( -1.989 1.989 -1.488) 3.183 8.862 ( -1.159 1.159 -0.779) 1.815 9.055 ( 4.511 -4.511 2.945) 7.027 ======================= Grid point 10 (7/24) ======================= q-point: (-0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( -0.000 -4.818 -9.969) 11.072 0.509 ( -0.000 -8.670 -11.307) 14.249 0.810 ( -0.000 -12.142 -13.696) 18.303 0.834 ( -0.000 2.442 -7.067) 7.477 0.912 ( -0.000 -5.433 -9.525) 10.965 1.047 ( -0.000 1.289 -1.067) 1.673 1.072 ( 0.000 -0.392 0.735) 0.833 1.088 ( -0.000 -1.038 -1.365) 1.714 1.122 ( -0.000 -3.325 -0.622) 3.383 1.135 ( -0.000 -2.354 -1.558) 2.823 1.317 ( 0.000 1.556 -0.571) 1.657 1.336 ( -0.000 -0.502 -0.684) 0.849 1.417 ( -0.000 0.584 -3.839) 3.883 1.470 ( -0.000 -0.874 -2.774) 2.909 1.478 ( 0.000 -1.877 0.962) 2.109 1.527 ( -0.000 -0.011 -6.789) 6.789 1.589 ( 0.000 -1.910 2.896) 3.469 1.651 ( -0.000 1.434 -2.845) 3.186 1.786 ( 0.000 2.089 1.208) 2.413 1.821 ( 0.000 -4.219 2.214) 4.764 1.835 ( 0.000 -4.918 4.381) 6.586 1.970 ( 0.000 5.074 3.503) 6.166 1.993 ( 0.000 2.925 4.857) 5.670 2.015 ( 0.000 -0.218 2.221) 2.232 2.061 ( 0.000 3.694 1.806) 4.112 2.148 ( 0.000 3.291 0.002) 3.291 2.159 ( 0.000 -0.061 1.225) 1.227 2.162 ( 0.000 0.740 1.059) 1.292 2.257 ( -0.000 -1.864 -0.686) 1.986 2.310 ( -0.000 -3.899 -0.679) 3.958 2.510 ( 0.000 2.914 4.604) 5.449 2.620 ( 0.000 14.960 -5.235) 15.850 2.784 ( -0.000 0.179 -0.617) 0.643 3.084 ( -0.000 -2.975 -2.222) 3.713 3.140 ( 0.000 5.835 3.865) 6.999 3.366 ( -0.000 -1.702 -0.123) 1.707 3.375 ( -0.000 0.536 -0.685) 0.870 3.444 ( -0.000 -1.403 -1.198) 1.845 3.454 ( 0.000 0.291 3.398) 3.410 3.577 ( 0.000 1.570 2.293) 2.779 3.666 ( 0.000 -0.477 3.096) 3.132 3.681 ( -0.000 0.902 -0.669) 1.122 3.843 ( -0.000 -2.287 -3.003) 3.774 3.858 ( -0.000 -1.822 -3.866) 4.274 3.950 ( 0.000 -2.092 2.520) 3.275 4.130 ( 0.000 -2.170 3.624) 4.224 8.554 ( 0.000 -0.464 1.818) 1.876 8.559 ( 0.000 -0.242 1.469) 1.489 8.593 ( -0.000 -0.155 -0.425) 0.453 8.606 ( -0.000 0.367 -0.576) 0.683 8.678 ( -0.000 -1.387 -2.942) 3.252 8.715 ( -0.000 -3.623 1.171) 3.807 8.848 ( 0.000 -1.547 1.056) 1.873 9.117 ( -0.000 8.183 -4.171) 9.184 ======================= Grid point 12 (8/24) ======================= q-point: (-0.27 -0.07 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 9.228 6.287 0.462) 11.176 0.721 ( 8.632 2.678 -2.905) 9.494 0.784 ( -2.844 1.808 -4.686) 5.772 0.932 ( -1.490 -0.146 2.114) 2.591 0.991 ( 3.271 -2.314 -3.452) 5.289 1.077 ( 0.849 -0.295 -3.019) 3.150 1.113 ( 0.199 1.745 -0.878) 1.964 1.116 ( 0.736 1.633 -1.167) 2.137 1.187 ( 2.123 -0.478 3.047) 3.744 1.264 ( -0.614 0.998 1.428) 1.848 1.307 ( 2.884 -0.112 -0.102) 2.888 1.349 ( -2.524 -2.655 -1.840) 4.099 1.375 ( 4.683 0.480 -2.875) 5.516 1.433 ( 1.190 -4.021 -0.519) 4.225 1.547 ( -0.400 -0.533 -2.074) 2.179 1.579 ( 1.257 3.431 -2.096) 4.212 1.623 ( -0.484 -0.518 -1.547) 1.702 1.637 ( 1.892 -0.849 -0.805) 2.224 1.703 ( -0.563 -4.125 -0.427) 4.185 1.784 ( 1.600 -1.385 0.094) 2.119 1.846 ( -4.496 -2.797 -1.633) 5.541 1.914 ( 0.071 0.249 4.655) 4.662 1.951 ( -0.673 3.603 0.401) 3.687 1.998 ( 0.700 0.700 -1.486) 1.786 2.045 ( -4.610 -1.061 5.607) 7.336 2.143 ( 3.328 4.625 1.055) 5.794 2.162 ( -2.215 2.412 0.312) 3.289 2.186 ( -1.548 3.352 2.539) 4.481 2.345 ( -0.018 -0.009 -1.581) 1.581 2.349 ( -3.536 -2.297 -2.878) 5.105 2.377 ( 3.351 2.246 1.301) 4.239 2.424 ( -3.410 -0.834 0.331) 3.526 2.765 ( 3.403 -4.062 -1.399) 5.481 2.938 ( -6.673 -4.552 3.014) 8.622 3.185 ( 4.263 1.012 -0.961) 4.485 3.303 ( -4.371 -1.558 0.570) 4.675 3.393 ( 1.595 -0.803 0.126) 1.790 3.416 ( -0.867 -1.274 -0.559) 1.640 3.493 ( 1.051 1.517 -1.795) 2.574 3.583 ( -1.059 1.358 3.501) 3.902 3.630 ( -1.252 -1.899 0.306) 2.295 3.646 ( 0.410 -1.887 3.158) 3.701 3.892 ( -0.097 2.018 -3.773) 4.280 3.919 ( 2.100 1.708 -1.062) 2.907 3.998 ( 2.430 -0.459 -2.053) 3.214 4.146 ( -2.742 1.275 3.641) 4.733 8.540 ( -0.836 -0.916 -0.848) 1.502 8.561 ( 0.345 -0.091 1.979) 2.011 8.594 ( 0.623 -0.063 0.140) 0.642 8.602 ( -0.422 -0.023 -0.278) 0.506 8.711 ( 1.297 0.239 -3.435) 3.679 8.782 ( 0.950 0.917 1.681) 2.138 8.892 ( 0.915 -0.940 -1.465) 1.966 8.964 ( -2.624 -0.338 1.284) 2.941 ======================= Grid point 13 (9/24) ======================= q-point: ( 0.73 -0.07 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -3.629 3.629 -4.751) 6.994 0.833 ( 1.356 -1.356 -2.282) 2.981 0.873 ( -1.326 1.326 3.731) 4.176 0.986 ( 1.077 -1.077 -2.074) 2.573 1.021 ( 0.192 -0.192 3.665) 3.675 1.067 ( 1.055 -1.055 1.941) 2.448 1.076 ( 1.505 -1.505 -5.392) 5.797 1.129 ( 0.212 -0.212 -4.236) 4.247 1.198 ( -2.098 2.098 3.626) 4.685 1.250 ( 0.019 -0.019 7.467) 7.467 1.299 ( 2.317 -2.317 0.674) 3.346 1.311 ( 2.682 -2.682 -5.582) 6.749 1.331 ( 2.823 -2.823 4.740) 6.198 1.407 ( 1.863 -1.863 4.208) 4.964 1.575 ( 0.032 -0.032 1.584) 1.585 1.593 ( 0.414 -0.414 2.023) 2.106 1.605 ( -1.355 1.355 -0.495) 1.979 1.625 ( 1.484 -1.484 0.481) 2.153 1.765 ( 0.173 -0.173 -3.913) 3.921 1.768 ( 0.221 -0.221 -6.694) 6.702 1.833 ( -0.195 0.195 3.404) 3.415 1.912 ( -1.271 1.271 6.078) 6.338 1.918 ( 0.305 -0.305 -4.320) 4.342 1.965 ( -1.789 1.789 2.700) 3.700 2.062 ( -0.655 0.655 -6.175) 6.244 2.154 ( -3.231 3.231 -1.118) 4.704 2.198 ( -3.396 3.396 2.003) 5.204 2.281 ( -0.689 0.689 0.522) 1.105 2.308 ( -1.494 1.494 -6.549) 6.882 2.315 ( 1.477 -1.477 -1.885) 2.814 2.338 ( 0.286 -0.286 1.410) 1.467 2.544 ( 0.900 -0.900 6.450) 6.574 2.740 ( -0.082 0.082 1.181) 1.187 2.760 ( 4.169 -4.169 -2.168) 6.282 3.215 ( -1.099 1.099 -0.004) 1.555 3.261 ( 1.855 -1.855 0.097) 2.625 3.380 ( -0.200 0.200 -0.264) 0.387 3.402 ( 1.145 -1.145 0.429) 1.675 3.522 ( -0.450 0.450 -2.726) 2.799 3.565 ( 0.302 -0.302 -0.797) 0.904 3.593 ( 0.435 -0.435 2.016) 2.108 3.632 ( 0.617 -0.617 5.043) 5.118 3.918 ( -2.164 2.164 -3.613) 4.735 4.002 ( 0.924 -0.924 -5.767) 5.913 4.010 ( -1.178 1.178 2.008) 2.610 4.099 ( -0.428 0.428 3.658) 3.708 8.514 ( -0.025 0.025 -1.423) 1.423 8.564 ( 0.098 -0.098 2.106) 2.110 8.593 ( -0.191 0.191 -0.059) 0.277 8.605 ( 0.620 -0.620 0.402) 0.964 8.731 ( 0.278 -0.278 -3.710) 3.731 8.811 ( -0.959 0.959 3.182) 3.460 8.850 ( -0.277 0.277 -3.771) 3.791 8.964 ( 1.560 -1.560 3.389) 4.044 ======================= Grid point 15 (10/24) ======================= q-point: ( 0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( 0.000 15.040 0.000) 15.040 0.362 ( 0.000 16.019 0.000) 16.019 0.506 ( 0.000 22.014 0.000) 22.014 0.742 ( 0.000 0.763 0.000) 0.763 0.796 ( 0.000 5.447 0.000) 5.447 1.047 ( -0.000 -1.113 -0.000) 1.113 1.062 ( 0.000 1.378 0.000) 1.378 1.103 ( 0.000 3.633 0.000) 3.633 1.109 ( -0.000 -0.393 -0.000) 0.393 1.158 ( 0.000 0.537 0.000) 0.537 1.320 ( 0.000 1.495 0.000) 1.495 1.321 ( -0.000 -0.292 -0.000) 0.292 1.329 ( 0.000 1.894 0.000) 1.894 1.431 ( 0.000 0.756 0.000) 0.756 1.435 ( 0.000 0.089 0.000) 0.089 1.530 ( -0.000 -1.233 -0.000) 1.233 1.591 ( 0.000 0.057 0.000) 0.057 1.628 ( 0.000 0.047 0.000) 0.047 1.798 ( -0.000 -0.895 -0.000) 0.895 1.859 ( 0.000 2.307 0.000) 2.307 1.918 ( 0.000 4.642 0.000) 4.642 2.017 ( -0.000 -2.658 -0.000) 2.658 2.029 ( -0.000 -1.745 -0.000) 1.745 2.045 ( -0.000 -5.555 -0.000) 5.555 2.057 ( -0.000 -6.810 -0.000) 6.810 2.108 ( -0.000 -3.894 -0.000) 3.894 2.170 ( 0.000 1.154 0.000) 1.154 2.206 ( 0.000 0.299 0.000) 0.299 2.249 ( 0.000 4.066 0.000) 4.066 2.366 ( 0.000 1.753 0.000) 1.753 2.424 ( -0.000 -3.846 -0.000) 3.846 2.567 ( -0.000 -4.770 -0.000) 4.770 2.769 ( 0.000 1.406 0.000) 1.406 3.054 ( 0.000 3.322 0.000) 3.322 3.189 ( -0.000 -6.170 -0.000) 6.170 3.365 ( 0.000 1.587 0.000) 1.587 3.368 ( 0.000 0.106 0.000) 0.106 3.431 ( 0.000 1.555 0.000) 1.555 3.491 ( -0.000 -4.343 -0.000) 4.343 3.664 ( -0.000 -1.870 -0.000) 1.870 3.729 ( 0.000 0.424 0.000) 0.424 3.737 ( 0.000 1.037 0.000) 1.037 3.742 ( -0.000 -0.589 -0.000) 0.589 3.765 ( 0.000 3.664 0.000) 3.664 3.983 ( 0.000 1.626 0.000) 1.626 4.195 ( -0.000 -2.249 -0.000) 2.249 8.583 ( 0.000 0.274 0.000) 0.274 8.583 ( -0.000 -0.992 -0.000) 0.992 8.586 ( -0.000 -0.617 -0.000) 0.617 8.608 ( 0.000 0.396 0.000) 0.396 8.623 ( 0.000 1.540 0.000) 1.540 8.787 ( 0.000 0.331 0.000) 0.331 8.861 ( 0.000 1.918 0.000) 1.918 8.991 ( -0.000 -2.087 -0.000) 2.087 ======================= Grid point 16 (11/24) ======================= q-point: ( 0.10 -0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 0.599 11.001 -0.000) 11.017 0.715 ( -2.722 2.404 0.000) 3.632 0.758 ( 4.826 10.744 -0.000) 11.778 0.955 ( 1.180 4.695 -0.000) 4.841 0.978 ( -2.327 -1.412 0.000) 2.722 1.023 ( 5.218 6.006 -0.000) 7.956 1.052 ( -1.855 3.807 0.000) 4.235 1.088 ( 1.322 -2.297 -0.000) 2.650 1.276 ( -1.999 -0.543 0.000) 2.072 1.280 ( -0.319 0.281 0.000) 0.425 1.317 ( 5.000 5.925 -0.000) 7.753 1.322 ( 6.666 5.544 -0.000) 8.670 1.364 ( 0.154 -0.348 -0.000) 0.380 1.429 ( -3.949 1.074 0.000) 4.092 1.435 ( -0.235 -0.441 0.000) 0.500 1.560 ( 0.949 1.989 -0.000) 2.204 1.593 ( 1.903 -1.660 -0.000) 2.525 1.630 ( -1.478 1.370 0.000) 2.015 1.711 ( -6.416 -2.472 0.000) 6.876 1.807 ( -4.089 -4.984 0.000) 6.447 1.846 ( 2.968 3.441 -0.000) 4.544 1.889 ( -4.193 -4.016 0.000) 5.806 1.989 ( 0.968 -0.370 -0.000) 1.037 2.015 ( 0.595 -1.143 -0.000) 1.289 2.083 ( 5.157 -6.207 -0.000) 8.069 2.149 ( 5.583 5.153 -0.000) 7.598 2.186 ( -1.008 1.146 0.000) 1.526 2.219 ( 1.771 -4.290 -0.000) 4.641 2.282 ( -2.115 -3.787 0.000) 4.338 2.330 ( -3.505 -0.512 0.000) 3.542 2.416 ( 4.083 6.207 -0.000) 7.429 2.426 ( -0.799 -5.762 0.000) 5.817 2.748 ( -4.139 2.666 0.000) 4.923 2.977 ( -4.547 -7.196 0.000) 8.512 3.173 ( 1.731 4.538 -0.000) 4.857 3.311 ( -2.162 -4.121 0.000) 4.654 3.393 ( -0.672 1.361 0.000) 1.518 3.410 ( -1.049 -0.317 0.000) 1.096 3.473 ( 0.897 0.710 -0.000) 1.144 3.607 ( -1.313 -1.873 0.000) 2.288 3.666 ( -2.661 -1.053 0.000) 2.862 3.753 ( -0.272 0.619 0.000) 0.676 3.790 ( 2.968 -0.333 -0.000) 2.986 3.867 ( 1.700 2.618 -0.000) 3.121 3.988 ( -0.506 1.573 0.000) 1.652 4.192 ( 2.354 -3.467 -0.000) 4.191 8.529 ( -1.331 -1.204 0.000) 1.795 8.591 ( 0.758 -0.743 -0.000) 1.061 8.592 ( 0.034 0.382 -0.000) 0.383 8.618 ( 0.401 0.280 -0.000) 0.489 8.648 ( -1.160 2.185 0.000) 2.474 8.796 ( 0.110 0.282 -0.000) 0.303 8.863 ( -1.321 0.500 0.000) 1.413 8.994 ( 1.400 -0.392 -0.000) 1.454 ======================= Grid point 17 (12/24) ======================= q-point: ( 0.10 -0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( -3.659 3.659 0.000) 5.174 0.802 ( -1.945 1.945 0.000) 2.750 0.921 ( 0.756 -0.756 -0.000) 1.069 0.981 ( -4.081 4.081 0.000) 5.772 0.982 ( -2.503 2.503 0.000) 3.540 1.048 ( -0.285 0.285 0.000) 0.403 1.072 ( 2.158 -2.158 -0.000) 3.052 1.165 ( 0.552 -0.552 -0.000) 0.781 1.184 ( -2.150 2.150 0.000) 3.041 1.218 ( 1.495 -1.495 -0.000) 2.115 1.303 ( -2.026 2.026 0.000) 2.865 1.379 ( -0.124 0.124 0.000) 0.176 1.450 ( -1.945 1.945 0.000) 2.751 1.465 ( -2.479 2.479 0.000) 3.506 1.561 ( 1.981 -1.981 -0.000) 2.802 1.603 ( -1.747 1.747 0.000) 2.471 1.616 ( -0.946 0.946 0.000) 1.338 1.630 ( -0.281 0.281 0.000) 0.398 1.701 ( 2.002 -2.002 -0.000) 2.831 1.735 ( 0.060 -0.060 -0.000) 0.085 1.805 ( -0.206 0.206 0.000) 0.292 1.875 ( 0.025 -0.025 -0.000) 0.036 2.001 ( 2.195 -2.195 -0.000) 3.105 2.008 ( 0.504 -0.504 -0.000) 0.713 2.041 ( -1.786 1.786 0.000) 2.525 2.059 ( 6.738 -6.738 -0.000) 9.529 2.185 ( -1.596 1.596 0.000) 2.257 2.259 ( 4.301 -4.301 -0.000) 6.082 2.272 ( -1.846 1.846 0.000) 2.611 2.306 ( 0.337 -0.337 -0.000) 0.477 2.358 ( 1.119 -1.119 -0.000) 1.583 2.623 ( -0.585 0.585 0.000) 0.827 2.733 ( -3.469 3.469 0.000) 4.905 2.755 ( 0.178 -0.178 -0.000) 0.251 3.216 ( 0.536 -0.536 -0.000) 0.757 3.261 ( -1.421 1.421 0.000) 2.009 3.377 ( 0.190 -0.190 -0.000) 0.268 3.408 ( -1.375 1.375 0.000) 1.944 3.491 ( 0.355 -0.355 -0.000) 0.502 3.556 ( 0.005 -0.005 -0.000) 0.006 3.618 ( -1.357 1.357 0.000) 1.920 3.756 ( -0.482 0.482 0.000) 0.682 3.822 ( 1.711 -1.711 -0.000) 2.419 3.919 ( 0.057 -0.057 -0.000) 0.081 4.033 ( 1.180 -1.180 -0.000) 1.668 4.146 ( 1.130 -1.130 -0.000) 1.599 8.497 ( -0.006 0.006 0.000) 0.008 8.589 ( 0.551 -0.551 -0.000) 0.780 8.597 ( -0.121 0.121 0.000) 0.172 8.628 ( 0.350 -0.350 -0.000) 0.496 8.662 ( -2.019 2.019 0.000) 2.855 8.801 ( -0.047 0.048 0.000) 0.067 8.851 ( 1.156 -1.156 -0.000) 1.635 9.007 ( -1.327 1.327 0.000) 1.876 ======================= Grid point 21 (13/24) ======================= q-point: (-0.53 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -0.000 -2.049 -8.234) 8.485 0.803 ( -0.000 5.020 -5.968) 7.799 0.876 ( 0.000 4.813 2.502) 5.425 0.902 ( -0.000 0.859 -6.133) 6.193 1.064 ( 0.000 -0.917 0.764) 1.193 1.072 ( 0.000 -0.235 0.908) 0.938 1.120 ( -0.000 2.599 -1.313) 2.912 1.163 ( -0.000 2.605 -5.818) 6.374 1.227 ( -0.000 -0.484 -1.479) 1.556 1.267 ( 0.000 3.528 -0.957) 3.656 1.309 ( 0.000 -1.092 2.000) 2.279 1.381 ( -0.000 0.437 -1.222) 1.298 1.464 ( -0.000 -5.604 -2.595) 6.175 1.513 ( 0.000 -1.702 0.861) 1.907 1.540 ( 0.000 0.272 2.175) 2.192 1.558 ( 0.000 6.082 4.155) 7.366 1.643 ( 0.000 0.428 2.938) 2.969 1.699 ( -0.000 0.907 -1.104) 1.429 1.756 ( 0.000 -2.093 2.513) 3.270 1.765 ( -0.000 -3.058 0.351) 3.078 1.818 ( 0.000 2.069 -0.184) 2.078 1.820 ( 0.000 1.490 1.076) 1.838 1.882 ( 0.000 -5.222 2.329) 5.718 1.991 ( 0.000 0.319 2.399) 2.420 2.063 ( -0.000 -4.717 -5.457) 7.213 2.067 ( -0.000 -2.377 -0.617) 2.456 2.106 ( 0.000 2.231 -0.717) 2.344 2.127 ( 0.000 4.308 -1.310) 4.503 2.271 ( 0.000 -0.725 1.964) 2.094 2.354 ( 0.000 -2.474 2.743) 3.693 2.384 ( 0.000 -0.821 3.642) 3.734 2.476 ( -0.000 7.841 -4.112) 8.854 2.856 ( -0.000 -5.151 -1.407) 5.340 2.918 ( 0.000 5.282 2.796) 5.976 3.216 ( -0.000 -4.508 -1.615) 4.789 3.294 ( 0.000 5.718 0.717) 5.763 3.410 ( -0.000 -1.390 0.120) 1.395 3.447 ( -0.000 -0.489 -0.332) 0.591 3.480 ( 0.000 1.322 1.903) 2.317 3.527 ( -0.000 -1.680 -3.546) 3.924 3.629 ( 0.000 -1.009 0.771) 1.270 3.698 ( -0.000 1.888 -3.531) 4.004 3.855 ( 0.000 -0.886 4.160) 4.253 3.930 ( 0.000 0.445 0.270) 0.521 4.024 ( -0.000 -4.703 -0.800) 4.770 4.064 ( 0.000 1.204 1.761) 2.133 8.538 ( 0.000 -0.959 0.852) 1.282 8.549 ( -0.000 -0.771 0.321) 0.835 8.604 ( 0.000 0.678 -0.266) 0.728 8.606 ( -0.000 0.075 -0.563) 0.568 8.723 ( 0.000 0.040 1.688) 1.688 8.779 ( -0.000 -0.722 -2.382) 2.489 8.860 ( 0.000 -3.384 1.694) 3.784 9.024 ( 0.000 6.538 -2.095) 6.865 ======================= Grid point 22 (14/24) ======================= q-point: (-0.53 -0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( -0.325 0.325 -11.332) 11.341 0.775 ( 2.091 -2.091 -8.292) 8.804 0.927 ( -1.951 1.951 0.227) 2.769 1.010 ( 1.493 -1.493 -3.367) 3.974 1.040 ( -0.765 0.765 -1.561) 1.899 1.083 ( 0.771 -0.771 1.387) 1.764 1.131 ( 0.892 -0.892 -1.231) 1.762 1.141 ( -3.427 3.427 -5.475) 7.312 1.243 ( 0.488 -0.488 -8.641) 8.669 1.255 ( -4.705 4.705 2.473) 7.099 1.349 ( 6.545 -6.545 -8.616) 12.645 1.387 ( -0.837 0.837 0.756) 1.405 1.424 ( -1.010 1.010 -4.616) 4.832 1.482 ( -1.151 1.151 -3.615) 3.964 1.516 ( 2.171 -2.171 2.639) 4.049 1.560 ( -3.240 3.240 4.754) 6.603 1.623 ( -0.836 0.836 0.836) 1.449 1.699 ( 2.120 -2.120 -2.246) 3.746 1.728 ( 3.193 -3.193 -1.705) 4.827 1.737 ( -1.309 1.309 -0.369) 1.888 1.812 ( -2.952 2.952 6.681) 7.879 1.889 ( 0.369 -0.369 3.278) 3.319 1.898 ( 1.105 -1.105 6.071) 6.269 1.966 ( 2.666 -2.666 -3.684) 5.271 1.994 ( 1.914 -1.914 0.079) 2.708 2.050 ( -0.733 0.733 5.298) 5.399 2.112 ( -1.829 1.829 -0.990) 2.770 2.259 ( 0.411 -0.411 -1.767) 1.860 2.273 ( -0.099 0.099 0.200) 0.244 2.307 ( 0.497 -0.497 2.436) 2.535 2.361 ( -0.035 0.035 6.314) 6.314 2.646 ( -4.051 4.051 -2.782) 6.368 2.738 ( -0.045 0.045 -0.439) 0.444 2.979 ( -4.768 4.768 3.855) 7.767 3.152 ( 1.526 -1.526 -1.663) 2.724 3.361 ( 0.598 -0.598 0.180) 0.865 3.385 ( -3.263 3.263 -0.409) 4.633 3.455 ( 3.013 -3.013 0.409) 4.280 3.458 ( -0.807 0.807 -1.678) 2.029 3.560 ( 0.550 -0.550 -0.343) 0.851 3.588 ( -0.578 0.578 2.165) 2.314 3.719 ( -2.152 2.152 -3.902) 4.949 3.853 ( 0.680 -0.680 3.154) 3.297 3.927 ( 2.115 -2.115 -1.941) 3.566 3.963 ( 2.317 -2.317 1.771) 3.725 4.075 ( 1.166 -1.166 2.007) 2.598 8.512 ( 0.050 -0.050 1.243) 1.245 8.546 ( 0.936 -0.936 0.422) 1.389 8.599 ( -0.280 0.280 -0.640) 0.753 8.621 ( -0.034 0.034 -0.095) 0.107 8.733 ( 0.403 -0.403 -0.015) 0.570 8.750 ( 1.429 -1.429 -2.282) 3.048 8.826 ( 0.561 -0.561 1.675) 1.853 9.114 ( -4.673 4.673 -1.870) 6.867 ======================= Grid point 26 (15/24) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( -0.000 0.000 -16.078) 16.078 0.396 ( -0.000 0.000 -16.078) 16.078 0.577 ( -0.000 0.000 -23.842) 23.842 0.860 ( -0.000 0.000 -8.953) 8.953 0.860 ( -0.000 0.000 -8.953) 8.953 1.064 ( -0.000 0.000 -1.142) 1.142 1.064 ( -0.000 0.000 -1.142) 1.142 1.075 ( -0.000 0.000 -1.950) 1.950 1.075 ( -0.000 0.000 -1.950) 1.950 1.108 ( 0.000 -0.000 0.371) 0.371 1.331 ( -0.000 0.000 -3.506) 3.506 1.331 ( -0.000 0.000 -3.506) 3.506 1.429 ( -0.000 0.000 -4.060) 4.060 1.450 ( -0.000 0.000 -1.266) 1.266 1.467 ( 0.000 -0.000 3.928) 3.928 1.549 ( -0.000 0.000 -8.748) 8.748 1.570 ( 0.000 -0.000 4.938) 4.938 1.675 ( -0.000 0.000 -4.060) 4.060 1.759 ( 0.000 -0.000 4.630) 4.630 1.759 ( 0.000 -0.000 4.630) 4.630 1.822 ( 0.000 -0.000 0.119) 0.119 2.009 ( 0.000 -0.000 4.038) 4.038 2.009 ( 0.000 -0.000 4.038) 4.038 2.075 ( 0.000 -0.000 5.535) 5.535 2.075 ( 0.000 -0.000 5.535) 5.535 2.119 ( 0.000 -0.000 1.956) 1.956 2.196 ( -0.000 0.000 -1.931) 1.931 2.196 ( -0.000 0.000 -1.931) 1.931 2.242 ( -0.000 0.000 -2.251) 2.251 2.250 ( -0.000 0.000 -2.526) 2.526 2.544 ( 0.000 -0.000 6.117) 6.117 2.748 ( 0.000 -0.000 0.289) 0.289 2.991 ( 0.000 -0.000 8.906) 8.906 3.050 ( -0.000 0.000 -2.496) 2.496 3.212 ( 0.000 -0.000 4.198) 4.198 3.345 ( 0.000 -0.000 0.042) 0.042 3.345 ( 0.000 -0.000 0.042) 0.042 3.426 ( -0.000 0.000 -1.296) 1.296 3.426 ( -0.000 0.000 -1.296) 1.296 3.633 ( -0.000 0.000 -5.391) 5.391 3.656 ( 0.000 -0.000 2.798) 2.798 3.656 ( 0.000 -0.000 2.798) 2.798 3.816 ( -0.000 0.000 -3.120) 3.120 3.816 ( -0.000 0.000 -3.120) 3.120 3.927 ( 0.000 -0.000 2.977) 2.977 4.061 ( 0.000 -0.000 1.226) 1.226 8.547 ( 0.000 -0.000 1.953) 1.953 8.547 ( 0.000 -0.000 1.953) 1.953 8.585 ( -0.000 0.000 -0.392) 0.392 8.611 ( -0.000 0.000 -0.862) 0.862 8.661 ( -0.000 0.000 -2.615) 2.615 8.661 ( -0.000 0.000 -2.615) 2.615 8.832 ( 0.000 -0.000 0.706) 0.706 9.251 ( 0.000 -0.000 0.028) 0.028 ======================= Grid point 28 (16/24) ======================= q-point: (-0.17 -0.17 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 3.994 3.994 -4.623) 7.299 0.817 ( 0.124 0.124 -9.803) 9.805 0.865 ( 8.254 8.254 2.627) 11.965 0.911 ( -1.724 -1.724 1.760) 3.008 0.984 ( 1.790 1.790 -0.436) 2.569 1.056 ( -0.912 -0.912 -6.526) 6.652 1.124 ( -2.075 -2.075 2.575) 3.904 1.132 ( -0.146 -0.146 -2.303) 2.312 1.205 ( 2.064 2.064 7.030) 7.612 1.268 ( -1.244 -1.244 -1.183) 2.120 1.280 ( -0.347 -0.347 3.089) 3.127 1.306 ( -3.064 -3.064 0.363) 4.348 1.309 ( -1.360 -1.360 0.817) 2.089 1.407 ( -0.955 -0.955 2.385) 2.741 1.562 ( 1.973 1.973 0.245) 2.801 1.582 ( -1.508 -1.508 0.782) 2.271 1.611 ( -0.164 -0.164 0.070) 0.242 1.624 ( -0.433 -0.433 0.044) 0.613 1.708 ( 3.525 3.525 -6.844) 8.467 1.789 ( 0.444 0.444 -1.313) 1.455 1.806 ( -0.177 -0.177 -3.421) 3.430 1.924 ( 0.214 0.214 6.048) 6.056 1.970 ( -3.481 -3.481 2.441) 5.495 1.991 ( -0.320 -0.320 2.218) 2.264 2.044 ( 1.993 1.993 -4.264) 5.111 2.198 ( 0.079 0.079 1.179) 1.185 2.242 ( 3.599 3.599 1.832) 5.410 2.252 ( 1.034 1.034 1.930) 2.422 2.284 ( -1.571 -1.571 -2.785) 3.563 2.329 ( -1.025 -1.025 -5.591) 5.776 2.383 ( -2.687 -2.687 -2.051) 4.318 2.466 ( 4.712 4.712 5.201) 8.453 2.709 ( -0.130 -0.130 -1.204) 1.218 2.819 ( -5.586 -5.586 2.507) 8.288 3.218 ( 1.871 1.871 0.136) 2.650 3.257 ( -2.386 -2.386 -0.238) 3.383 3.386 ( 0.179 0.179 0.148) 0.293 3.393 ( -0.776 -0.776 -0.284) 1.133 3.519 ( 0.718 0.718 -2.571) 2.764 3.579 ( -1.347 -1.347 -0.484) 1.966 3.592 ( -0.922 -0.922 1.474) 1.969 3.628 ( 0.121 0.121 5.574) 5.577 3.947 ( 1.227 1.227 -2.978) 3.447 3.954 ( 1.673 1.673 -4.163) 4.789 4.001 ( 1.139 1.139 -0.141) 1.617 4.136 ( -1.960 -1.960 4.301) 5.117 8.522 ( -0.644 -0.644 -1.351) 1.629 8.561 ( 0.117 0.117 2.548) 2.553 8.594 ( 0.192 0.192 0.019) 0.273 8.599 ( -0.219 -0.219 -0.172) 0.354 8.721 ( 0.582 0.582 -4.129) 4.210 8.806 ( 1.016 1.016 1.927) 2.404 8.871 ( -1.094 -1.094 -2.966) 3.345 8.951 ( -0.363 -0.363 3.609) 3.645 ======================= Grid point 31 (17/24) ======================= q-point: ( 0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 0.000 11.844 0.000) 11.844 0.688 ( 0.000 13.239 0.000) 13.239 0.765 ( 0.000 1.443 0.000) 1.443 0.918 ( 0.000 13.335 0.000) 13.335 0.942 ( 0.000 6.336 0.000) 6.336 1.028 ( 0.000 0.751 0.000) 0.751 1.072 ( -0.000 -2.569 -0.000) 2.569 1.118 ( 0.000 3.912 0.000) 3.912 1.201 ( 0.000 4.983 0.000) 4.983 1.202 ( 0.000 5.015 0.000) 5.015 1.316 ( -0.000 -0.059 -0.000) 0.059 1.323 ( -0.000 -2.855 -0.000) 2.855 1.353 ( 0.000 2.256 0.000) 2.256 1.436 ( -0.000 -0.110 -0.000) 0.110 1.484 ( 0.000 2.587 0.000) 2.587 1.548 ( 0.000 2.834 0.000) 2.834 1.568 ( -0.000 -2.466 -0.000) 2.466 1.652 ( 0.000 2.382 0.000) 2.382 1.803 ( 0.000 1.795 0.000) 1.795 1.807 ( -0.000 -6.793 -0.000) 6.793 1.887 ( -0.000 -7.954 -0.000) 7.954 1.958 ( -0.000 -2.860 -0.000) 2.860 1.974 ( -0.000 -4.159 -0.000) 4.159 2.007 ( -0.000 -4.149 -0.000) 4.149 2.023 ( 0.000 3.478 0.000) 3.478 2.030 ( 0.000 5.390 0.000) 5.390 2.173 ( -0.000 -3.157 -0.000) 3.157 2.199 ( 0.000 1.618 0.000) 1.618 2.318 ( -0.000 -5.460 -0.000) 5.460 2.366 ( 0.000 6.525 0.000) 6.525 2.371 ( -0.000 -1.548 -0.000) 1.548 2.432 ( -0.000 -6.873 -0.000) 6.873 2.811 ( 0.000 2.494 0.000) 2.494 3.030 ( -0.000 -7.579 -0.000) 7.579 3.153 ( 0.000 5.388 0.000) 5.388 3.335 ( -0.000 -3.915 -0.000) 3.915 3.408 ( 0.000 2.245 0.000) 2.245 3.421 ( -0.000 -1.049 -0.000) 1.049 3.462 ( 0.000 0.833 0.000) 0.833 3.623 ( -0.000 -1.841 -0.000) 1.841 3.709 ( -0.000 -2.366 -0.000) 2.366 3.736 ( 0.000 0.432 0.000) 0.432 3.757 ( 0.000 0.898 0.000) 0.898 3.845 ( 0.000 3.121 0.000) 3.121 4.026 ( 0.000 1.915 0.000) 1.915 4.127 ( -0.000 -3.874 -0.000) 3.874 8.556 ( -0.000 -1.389 -0.000) 1.389 8.569 ( -0.000 -0.915 -0.000) 0.915 8.592 ( 0.000 0.570 0.000) 0.570 8.615 ( 0.000 0.178 0.000) 0.178 8.664 ( 0.000 2.023 0.000) 2.023 8.795 ( 0.000 0.347 0.000) 0.347 8.928 ( -0.000 -3.498 -0.000) 3.498 8.929 ( 0.000 4.328 0.000) 4.328 ======================= Grid point 32 (18/24) ======================= q-point: ( 0.20 -0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -2.785 3.890 0.000) 4.784 0.823 ( -1.049 6.148 0.000) 6.236 0.906 ( 0.760 0.298 -0.000) 0.816 1.003 ( 0.596 5.063 -0.000) 5.098 1.034 ( 0.817 -1.378 -0.000) 1.602 1.061 ( 0.478 -0.186 -0.000) 0.513 1.067 ( -4.103 5.361 0.000) 6.751 1.173 ( -3.261 5.873 0.000) 6.718 1.210 ( -0.844 -3.908 0.000) 3.998 1.273 ( -4.407 1.428 0.000) 4.633 1.360 ( -2.337 0.916 0.000) 2.510 1.396 ( -0.435 -0.498 0.000) 0.661 1.464 ( 6.187 3.761 -0.000) 7.240 1.498 ( -2.357 3.383 0.000) 4.123 1.508 ( 0.791 5.634 -0.000) 5.690 1.539 ( 4.202 -1.914 -0.000) 4.617 1.583 ( 2.582 0.737 -0.000) 2.685 1.658 ( -1.810 -0.324 0.000) 1.839 1.712 ( 1.210 4.867 -0.000) 5.015 1.726 ( -0.192 -2.571 0.000) 2.578 1.788 ( -5.134 -5.193 0.000) 7.303 1.921 ( 5.227 -7.923 -0.000) 9.492 1.925 ( 2.460 3.202 -0.000) 4.038 1.981 ( 2.164 -2.290 -0.000) 3.150 1.990 ( -4.446 -1.023 0.000) 4.563 2.109 ( -1.440 -3.009 0.000) 3.336 2.177 ( 1.461 -4.105 -0.000) 4.358 2.224 ( -1.623 2.219 0.000) 2.749 2.254 ( 4.028 2.581 -0.000) 4.784 2.295 ( -0.378 -2.830 0.000) 2.855 2.322 ( 1.719 -3.673 -0.000) 4.055 2.563 ( 3.239 6.882 -0.000) 7.606 2.827 ( -4.397 4.395 0.000) 6.216 2.829 ( -3.893 -5.925 0.000) 7.090 3.224 ( -0.866 -3.318 0.000) 3.429 3.282 ( -0.538 5.338 0.000) 5.365 3.384 ( -0.978 -1.288 0.000) 1.617 3.441 ( -1.357 2.211 0.000) 2.594 3.475 ( 1.104 -0.667 -0.000) 1.290 3.571 ( -1.124 -1.287 0.000) 1.709 3.643 ( -0.043 -1.846 -0.000) 1.846 3.769 ( -0.601 0.795 0.000) 0.997 3.782 ( 1.235 0.486 -0.000) 1.327 3.904 ( 1.098 0.555 -0.000) 1.231 3.999 ( 0.428 -1.163 -0.000) 1.239 4.117 ( 2.371 -2.796 -0.000) 3.666 8.507 ( -0.850 -0.781 0.000) 1.154 8.570 ( 1.240 -1.148 -0.000) 1.690 8.603 ( -0.360 0.617 0.000) 0.715 8.618 ( 0.413 -0.277 -0.000) 0.498 8.700 ( -0.854 2.253 0.000) 2.410 8.801 ( 0.011 0.161 -0.000) 0.162 8.835 ( -0.238 -2.698 0.000) 2.709 9.038 ( -1.085 4.090 0.000) 4.231 ======================= Grid point 36 (19/24) ======================= q-point: (-0.43 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( -0.000 2.815 -13.031) 13.331 0.767 ( -0.000 -3.503 -9.669) 10.284 0.947 ( 0.000 2.046 -0.360) 2.077 0.980 ( -0.000 1.078 -3.026) 3.212 1.051 ( 0.000 0.991 0.856) 1.309 1.066 ( -0.000 -0.264 -1.095) 1.127 1.126 ( -0.000 -0.988 -1.136) 1.505 1.207 ( -0.000 1.228 -10.451) 10.523 1.225 ( -0.000 -0.285 -7.453) 7.458 1.251 ( -0.000 -9.144 -9.682) 13.318 1.356 ( 0.000 4.742 -1.092) 4.867 1.369 ( -0.000 4.766 -3.764) 6.073 1.398 ( 0.000 -0.323 1.379) 1.416 1.469 ( 0.000 -1.881 3.886) 4.317 1.564 ( -0.000 -0.157 -2.026) 2.032 1.565 ( -0.000 -3.523 -3.502) 4.968 1.622 ( 0.000 0.282 1.140) 1.175 1.670 ( 0.000 -1.943 0.965) 2.169 1.743 ( 0.000 1.480 -0.216) 1.496 1.783 ( 0.000 -2.504 1.209) 2.780 1.803 ( 0.000 2.290 6.019) 6.440 1.875 ( 0.000 2.132 4.610) 5.079 1.878 ( 0.000 0.960 8.527) 8.580 1.914 ( -0.000 -4.407 -6.160) 7.574 1.982 ( 0.000 -4.375 2.739) 5.162 2.057 ( 0.000 2.295 3.258) 3.985 2.175 ( 0.000 3.555 -0.698) 3.623 2.210 ( -0.000 2.670 -1.906) 3.280 2.278 ( -0.000 0.758 -0.946) 1.212 2.312 ( 0.000 -1.456 1.720) 2.253 2.364 ( 0.000 -0.619 7.878) 7.902 2.666 ( 0.000 8.352 -0.373) 8.360 2.776 ( -0.000 -1.975 0.657) 2.081 3.039 ( 0.000 5.044 4.057) 6.473 3.137 ( -0.000 -2.543 -2.002) 3.237 3.370 ( -0.000 -1.967 -0.238) 1.982 3.392 ( -0.000 -2.829 0.226) 2.838 3.415 ( 0.000 4.234 -1.162) 4.390 3.489 ( -0.000 -1.574 -2.643) 3.076 3.536 ( 0.000 3.220 1.989) 3.785 3.608 ( 0.000 -0.837 2.041) 2.206 3.744 ( -0.000 1.769 -4.313) 4.662 3.843 ( 0.000 -0.133 3.072) 3.075 3.910 ( -0.000 -2.233 -0.155) 2.238 3.924 ( -0.000 -3.954 -0.853) 4.045 4.054 ( 0.000 -1.842 2.512) 3.115 8.519 ( 0.000 -0.668 1.108) 1.294 8.528 ( 0.000 -1.146 1.068) 1.567 8.601 ( -0.000 -0.443 -0.288) 0.529 8.621 ( -0.000 0.831 -0.627) 1.041 8.718 ( -0.000 -0.332 -0.685) 0.762 8.742 ( -0.000 -2.097 -2.271) 3.091 8.820 ( 0.000 -0.693 1.152) 1.345 9.172 ( 0.000 6.223 -1.222) 6.341 ======================= Grid point 46 (20/24) ======================= q-point: ( 0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 0.000 2.753 0.000) 2.753 0.843 ( 0.000 6.214 0.000) 6.214 0.893 ( 0.000 3.480 0.000) 3.480 0.997 ( 0.000 2.801 0.000) 2.801 1.025 ( -0.000 -0.852 -0.000) 0.852 1.033 ( -0.000 -0.227 -0.000) 0.227 1.170 ( 0.000 9.042 0.000) 9.042 1.215 ( -0.000 -4.824 -0.000) 4.824 1.251 ( 0.000 7.864 0.000) 7.864 1.314 ( 0.000 5.238 0.000) 5.238 1.333 ( 0.000 2.068 0.000) 2.068 1.400 ( 0.000 1.306 0.000) 1.306 1.425 ( 0.000 10.742 0.000) 10.742 1.428 ( -0.000 -0.652 -0.000) 0.652 1.490 ( -0.000 -4.069 -0.000) 4.069 1.517 ( -0.000 -0.512 -0.000) 0.512 1.611 ( 0.000 2.341 0.000) 2.341 1.659 ( -0.000 -4.265 -0.000) 4.265 1.718 ( 0.000 2.388 0.000) 2.388 1.726 ( -0.000 -6.139 -0.000) 6.139 1.855 ( -0.000 -5.651 -0.000) 5.651 1.884 ( 0.000 5.367 0.000) 5.367 1.885 ( -0.000 -4.080 -0.000) 4.080 1.924 ( -0.000 -4.415 -0.000) 4.415 2.075 ( -0.000 -4.023 -0.000) 4.023 2.110 ( 0.000 2.119 0.000) 2.119 2.144 ( 0.000 4.503 0.000) 4.503 2.205 ( -0.000 -4.085 -0.000) 4.085 2.244 ( 0.000 2.301 0.000) 2.301 2.297 ( -0.000 -5.022 -0.000) 5.022 2.302 ( -0.000 -3.973 -0.000) 3.973 2.525 ( 0.000 7.546 0.000) 7.546 2.875 ( -0.000 -6.184 -0.000) 6.184 2.884 ( 0.000 4.208 0.000) 4.208 3.237 ( -0.000 -4.282 -0.000) 4.282 3.288 ( 0.000 6.897 0.000) 6.897 3.409 ( -0.000 -0.831 -0.000) 0.831 3.449 ( -0.000 -1.672 -0.000) 1.672 3.459 ( 0.000 1.856 0.000) 1.856 3.587 ( -0.000 -1.351 -0.000) 1.351 3.632 ( -0.000 -4.251 -0.000) 4.251 3.771 ( 0.000 2.747 0.000) 2.747 3.777 ( 0.000 0.886 0.000) 0.886 3.887 ( 0.000 0.507 0.000) 0.507 4.032 ( -0.000 -4.593 -0.000) 4.593 4.052 ( 0.000 0.156 0.000) 0.156 8.527 ( -0.000 -1.218 -0.000) 1.218 8.545 ( -0.000 -1.289 -0.000) 1.289 8.608 ( 0.000 0.871 0.000) 0.871 8.614 ( -0.000 -0.280 -0.000) 0.280 8.703 ( 0.000 1.486 0.000) 1.486 8.801 ( 0.000 0.200 0.000) 0.200 8.846 ( -0.000 -3.795 -0.000) 3.795 9.049 ( 0.000 6.381 0.000) 6.381 ======================= Grid point 47 (21/24) ======================= q-point: ( 0.30 0.70 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -2.110 2.110 0.000) 2.984 0.893 ( 0.175 -0.175 -0.000) 0.248 0.902 ( -1.864 1.864 0.000) 2.637 1.011 ( 2.039 -2.039 -0.000) 2.884 1.047 ( -0.627 0.627 0.000) 0.887 1.052 ( 0.258 -0.258 -0.000) 0.364 1.139 ( 1.394 -1.394 -0.000) 1.972 1.212 ( -7.792 7.792 0.000) 11.020 1.345 ( -3.885 3.885 0.000) 5.494 1.350 ( -8.028 8.028 0.000) 11.353 1.370 ( -0.328 0.328 0.000) 0.464 1.384 ( -0.024 0.024 0.000) 0.034 1.445 ( 2.424 -2.424 -0.000) 3.428 1.475 ( 3.960 -3.960 -0.000) 5.600 1.576 ( -2.629 2.629 0.000) 3.718 1.587 ( 2.388 -2.388 -0.000) 3.378 1.626 ( -0.844 0.844 0.000) 1.193 1.651 ( -0.443 0.443 0.000) 0.627 1.663 ( -0.271 0.271 0.000) 0.384 1.730 ( 0.085 -0.085 -0.000) 0.121 1.761 ( 5.206 -5.206 -0.000) 7.362 1.786 ( 0.753 -0.753 -0.000) 1.065 1.909 ( 4.396 -4.396 -0.000) 6.217 1.952 ( 0.190 -0.190 -0.000) 0.268 1.987 ( -2.594 2.594 0.000) 3.668 2.105 ( -0.976 0.976 0.000) 1.380 2.133 ( -0.792 0.792 0.000) 1.120 2.216 ( 3.802 -3.802 -0.000) 5.377 2.264 ( 0.955 -0.955 -0.000) 1.350 2.271 ( -1.731 1.731 0.000) 2.448 2.282 ( 0.718 -0.718 -0.000) 1.016 2.679 ( -1.703 1.703 0.000) 2.409 2.743 ( 0.269 -0.269 -0.000) 0.380 2.929 ( -4.439 4.439 0.000) 6.278 3.174 ( 1.264 -1.264 -0.000) 1.788 3.359 ( 0.557 -0.557 -0.000) 0.788 3.396 ( -4.555 4.555 0.000) 6.441 3.443 ( 2.322 -2.322 -0.000) 3.283 3.485 ( -1.465 1.465 0.000) 2.072 3.556 ( -0.033 0.033 0.000) 0.047 3.578 ( 3.064 -3.064 -0.000) 4.333 3.785 ( -0.660 0.660 0.000) 0.934 3.821 ( -2.201 2.201 0.000) 3.113 3.890 ( 1.605 -1.605 -0.000) 2.270 3.949 ( 2.175 -2.175 -0.000) 3.076 4.067 ( 2.262 -2.262 -0.000) 3.198 8.498 ( -0.004 0.004 0.000) 0.005 8.540 ( 1.486 -1.486 -0.000) 2.102 8.610 ( 0.390 -0.390 -0.000) 0.552 8.618 ( -0.763 0.763 0.000) 1.079 8.736 ( -0.611 0.611 0.000) 0.864 8.778 ( 1.686 -1.686 -0.000) 2.385 8.804 ( -0.048 0.048 0.000) 0.068 9.136 ( -4.060 4.060 0.000) 5.742 ======================= Grid point 52 (22/24) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -0.000 0.000 -11.513) 11.513 0.721 ( -0.000 0.000 -11.513) 11.513 0.976 ( -0.000 0.000 -0.111) 0.111 0.976 ( -0.000 0.000 -0.111) 0.111 1.071 ( -0.000 0.000 -17.571) 17.571 1.077 ( 0.000 -0.000 2.324) 2.324 1.107 ( -0.000 0.000 -1.150) 1.150 1.107 ( -0.000 0.000 -1.150) 1.150 1.220 ( -0.000 0.000 -10.958) 10.958 1.220 ( -0.000 0.000 -10.958) 10.958 1.393 ( 0.000 -0.000 2.290) 2.290 1.440 ( 0.000 -0.000 5.033) 5.033 1.462 ( -0.000 0.000 -7.572) 7.572 1.462 ( -0.000 0.000 -7.572) 7.572 1.480 ( -0.000 0.000 -1.075) 1.075 1.524 ( -0.000 0.000 -3.442) 3.442 1.644 ( 0.000 -0.000 4.097) 4.097 1.644 ( 0.000 -0.000 4.097) 4.097 1.752 ( -0.000 0.000 -2.432) 2.432 1.807 ( -0.000 0.000 -12.624) 12.624 1.819 ( 0.000 -0.000 0.098) 0.098 1.862 ( 0.000 -0.000 8.576) 8.576 1.862 ( 0.000 -0.000 8.576) 8.576 1.906 ( 0.000 -0.000 8.551) 8.551 1.906 ( 0.000 -0.000 8.551) 8.551 2.089 ( 0.000 -0.000 0.556) 0.556 2.239 ( -0.000 0.000 -1.483) 1.483 2.239 ( -0.000 0.000 -1.483) 1.483 2.283 ( 0.000 -0.000 0.747) 0.747 2.289 ( -0.000 0.000 -1.662) 1.662 2.359 ( 0.000 -0.000 9.591) 9.591 2.741 ( 0.000 -0.000 0.302) 0.302 2.794 ( 0.000 -0.000 6.395) 6.395 3.102 ( 0.000 -0.000 4.423) 4.423 3.109 ( -0.000 0.000 -2.238) 2.238 3.344 ( 0.000 -0.000 0.072) 0.072 3.344 ( 0.000 -0.000 0.072) 0.072 3.469 ( -0.000 0.000 -2.300) 2.300 3.469 ( -0.000 0.000 -2.300) 2.300 3.598 ( 0.000 -0.000 2.299) 2.299 3.598 ( 0.000 -0.000 2.299) 2.299 3.752 ( -0.000 0.000 -4.359) 4.359 3.846 ( 0.000 -0.000 3.386) 3.386 3.873 ( -0.000 0.000 -1.693) 1.693 3.873 ( -0.000 0.000 -1.693) 1.693 4.022 ( 0.000 -0.000 1.906) 1.906 8.511 ( 0.000 -0.000 1.124) 1.124 8.511 ( 0.000 -0.000 1.124) 1.124 8.595 ( -0.000 0.000 -0.392) 0.392 8.633 ( -0.000 0.000 -0.840) 0.840 8.714 ( -0.000 0.000 -1.803) 1.803 8.714 ( -0.000 0.000 -1.803) 1.803 8.814 ( 0.000 -0.000 0.713) 0.713 9.250 ( 0.000 -0.000 0.030) 0.030 ======================= Grid point 62 (23/24) ======================= q-point: ( 0.40 0.60 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 0.000 2.294 0.000) 2.294 0.902 ( -0.000 -0.414 -0.000) 0.414 0.922 ( 0.000 1.580 0.000) 1.580 0.982 ( -0.000 -3.358 -0.000) 3.358 1.043 ( 0.000 0.212 0.000) 0.212 1.055 ( 0.000 3.360 0.000) 3.360 1.137 ( -0.000 -1.969 -0.000) 1.969 1.359 ( 0.000 6.524 0.000) 6.524 1.369 ( 0.000 0.568 0.000) 0.568 1.390 ( 0.000 2.488 0.000) 2.488 1.398 ( -0.000 -5.585 -0.000) 5.585 1.405 ( -0.000 -0.474 -0.000) 0.474 1.417 ( -0.000 -1.752 -0.000) 1.752 1.446 ( 0.000 6.154 0.000) 6.154 1.502 ( 0.000 7.408 0.000) 7.408 1.587 ( 0.000 3.754 0.000) 3.754 1.631 ( -0.000 -0.143 -0.000) 0.143 1.648 ( 0.000 1.069 0.000) 1.069 1.657 ( 0.000 0.519 0.000) 0.519 1.748 ( -0.000 -4.015 -0.000) 4.015 1.765 ( 0.000 1.628 0.000) 1.628 1.780 ( -0.000 -5.113 -0.000) 5.113 1.805 ( -0.000 -6.078 -0.000) 6.078 1.949 ( -0.000 -7.149 -0.000) 7.149 2.014 ( 0.000 5.704 0.000) 5.704 2.136 ( -0.000 -1.230 -0.000) 1.230 2.165 ( -0.000 -6.317 -0.000) 6.317 2.166 ( 0.000 3.565 0.000) 3.565 2.233 ( 0.000 2.436 0.000) 2.436 2.275 ( 0.000 0.238 0.000) 0.238 2.291 ( 0.000 1.696 0.000) 1.696 2.671 ( 0.000 5.106 0.000) 5.106 2.770 ( -0.000 -3.273 -0.000) 3.273 2.986 ( 0.000 4.549 0.000) 4.549 3.162 ( -0.000 -2.299 -0.000) 2.299 3.374 ( -0.000 -2.132 -0.000) 2.132 3.386 ( -0.000 -3.236 -0.000) 3.236 3.450 ( 0.000 7.464 0.000) 7.464 3.498 ( 0.000 1.290 0.000) 1.290 3.547 ( -0.000 -3.045 -0.000) 3.045 3.565 ( -0.000 -0.683 -0.000) 0.683 3.794 ( 0.000 0.616 0.000) 0.616 3.843 ( 0.000 3.375 0.000) 3.375 3.862 ( -0.000 -2.700 -0.000) 2.700 3.937 ( -0.000 -3.666 -0.000) 3.666 4.029 ( -0.000 -2.010 -0.000) 2.010 8.505 ( -0.000 -0.693 -0.000) 0.693 8.515 ( -0.000 -1.323 -0.000) 1.323 8.605 ( -0.000 -0.400 -0.000) 0.400 8.629 ( 0.000 1.007 0.000) 1.007 8.728 ( 0.000 0.752 0.000) 0.752 8.771 ( -0.000 -2.814 -0.000) 2.814 8.804 ( 0.000 0.070 0.000) 0.070 9.186 ( 0.000 5.345 0.000) 5.345 ======================= Grid point 79 (24/24) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -0.000 0.000 0.000) 0.000 0.898 ( -0.000 0.000 0.000) 0.000 0.937 ( -0.000 0.000 0.000) 0.000 0.937 ( -0.000 0.000 0.000) 0.000 1.036 ( -0.000 0.000 0.000) 0.000 1.118 ( -0.000 0.000 0.000) 0.000 1.118 ( -0.000 0.000 0.000) 0.000 1.301 ( -0.000 0.000 0.000) 0.000 1.366 ( -0.000 -0.000 0.000) 0.000 1.378 ( -0.000 -0.000 0.000) 0.000 1.395 ( -0.000 0.000 0.000) 0.000 1.395 ( -0.000 0.000 0.000) 0.000 1.493 ( -0.000 -0.000 0.000) 0.000 1.568 ( -0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.658 ( -0.000 0.000 0.000) 0.000 1.658 ( -0.000 -0.000 0.000) 0.000 1.660 ( -0.000 0.000 0.000) 0.000 1.660 ( -0.000 0.000 0.000) 0.000 1.729 ( -0.000 -0.000 0.000) 0.000 1.729 ( -0.000 0.000 0.000) 0.000 1.781 ( -0.000 -0.000 0.000) 0.000 1.818 ( -0.000 0.000 0.000) 0.000 2.076 ( -0.000 0.000 0.000) 0.000 2.085 ( -0.000 0.000 0.000) 0.000 2.130 ( -0.000 0.000 0.000) 0.000 2.246 ( -0.000 0.000 0.000) 0.000 2.257 ( -0.000 0.000 0.000) 0.000 2.257 ( -0.000 0.000 0.000) 0.000 2.311 ( -0.000 0.000 0.000) 0.000 2.726 ( -0.000 0.000 0.000) 0.000 2.737 ( -0.000 -0.000 0.000) 0.000 3.045 ( 0.000 -0.000 0.000) 0.000 3.138 ( -0.000 0.000 0.000) 0.000 3.343 ( -0.000 0.000 0.000) 0.000 3.343 ( -0.000 0.000 0.000) 0.000 3.512 ( -0.000 0.000 0.000) 0.000 3.512 ( -0.000 0.000 0.000) 0.000 3.557 ( -0.000 0.000 0.000) 0.000 3.557 ( -0.000 0.000 0.000) 0.000 3.801 ( -0.000 0.000 0.000) 0.000 3.810 ( -0.000 0.000 0.000) 0.000 3.893 ( -0.000 0.000 0.000) 0.000 3.893 ( -0.000 0.000 0.000) 0.000 3.993 ( -0.000 0.000 0.000) 0.000 8.498 ( -0.000 -0.000 0.000) 0.000 8.498 ( -0.000 -0.000 0.000) 0.000 8.600 ( -0.000 0.000 0.000) 0.000 8.644 ( -0.000 -0.000 0.000) 0.000 8.736 ( -0.000 -0.000 0.000) 0.000 8.736 ( -0.000 -0.000 0.000) 0.000 8.805 ( -0.000 0.000 0.000) 0.000 9.250 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/8100 10.0 6.250 6.250 9.423 -0.000 0.000 0.000 3/8100 20.0 1.430 1.430 1.914 -0.000 0.000 0.000 3/8100 30.0 0.782 0.782 0.997 -0.000 0.000 0.000 3/8100 40.0 0.549 0.549 0.687 -0.000 0.000 0.000 3/8100 50.0 0.429 0.429 0.531 -0.000 0.000 0.000 3/8100 60.0 0.355 0.355 0.436 -0.000 0.000 0.000 3/8100 70.0 0.304 0.304 0.372 -0.000 0.000 0.000 3/8100 80.0 0.268 0.268 0.325 -0.000 0.000 0.000 3/8100 90.0 0.240 0.240 0.290 -0.000 0.000 0.000 3/8100 100.0 0.218 0.218 0.262 -0.000 0.000 0.000 3/8100 110.0 0.201 0.201 0.240 -0.000 0.000 0.000 3/8100 120.0 0.186 0.186 0.221 -0.000 0.000 0.000 3/8100 130.0 0.174 0.174 0.206 -0.000 0.000 0.000 3/8100 140.0 0.164 0.164 0.192 -0.000 0.000 0.000 3/8100 150.0 0.154 0.154 0.181 -0.000 0.000 0.000 3/8100 160.0 0.146 0.146 0.171 -0.000 0.000 0.000 3/8100 170.0 0.139 0.139 0.162 -0.000 0.000 0.000 3/8100 180.0 0.133 0.133 0.154 -0.000 0.000 0.000 3/8100 190.0 0.127 0.127 0.147 -0.000 0.000 0.000 3/8100 200.0 0.122 0.122 0.140 -0.000 0.000 0.000 3/8100 210.0 0.117 0.117 0.134 -0.000 0.000 0.000 3/8100 220.0 0.113 0.113 0.129 -0.000 0.000 0.000 3/8100 230.0 0.109 0.109 0.124 -0.000 0.000 0.000 3/8100 240.0 0.105 0.105 0.120 -0.000 0.000 0.000 3/8100 250.0 0.101 0.101 0.116 -0.000 0.000 0.000 3/8100 260.0 0.098 0.098 0.112 -0.000 0.000 0.000 3/8100 270.0 0.095 0.095 0.108 -0.000 0.000 0.000 3/8100 280.0 0.092 0.092 0.105 -0.000 0.000 0.000 3/8100 290.0 0.090 0.090 0.102 -0.000 0.000 0.000 3/8100 300.0 0.087 0.087 0.099 -0.000 0.000 0.000 3/8100 310.0 0.085 0.085 0.096 -0.000 0.000 0.000 3/8100 320.0 0.083 0.083 0.094 -0.000 0.000 0.000 3/8100 330.0 0.080 0.080 0.091 -0.000 0.000 0.000 3/8100 340.0 0.079 0.079 0.089 -0.000 0.000 0.000 3/8100 350.0 0.077 0.077 0.087 -0.000 0.000 0.000 3/8100 360.0 0.075 0.075 0.085 -0.000 0.000 0.000 3/8100 370.0 0.073 0.073 0.083 -0.000 0.000 0.000 3/8100 380.0 0.072 0.072 0.081 -0.000 0.000 0.000 3/8100 390.0 0.070 0.070 0.079 -0.000 0.000 0.000 3/8100 400.0 0.069 0.069 0.077 -0.000 0.000 0.000 3/8100 410.0 0.067 0.067 0.076 -0.000 0.000 0.000 3/8100 420.0 0.066 0.066 0.074 -0.000 0.000 0.000 3/8100 430.0 0.065 0.065 0.073 -0.000 0.000 0.000 3/8100 440.0 0.063 0.063 0.071 -0.000 0.000 0.000 3/8100 450.0 0.062 0.062 0.070 -0.000 0.000 0.000 3/8100 460.0 0.061 0.061 0.069 -0.000 0.000 0.000 3/8100 470.0 0.060 0.060 0.068 -0.000 0.000 0.000 3/8100 480.0 0.059 0.059 0.066 -0.000 0.000 0.000 3/8100 490.0 0.058 0.058 0.065 -0.000 0.000 0.000 3/8100 500.0 0.057 0.057 0.064 -0.000 0.000 0.000 3/8100 510.0 0.056 0.056 0.063 -0.000 0.000 0.000 3/8100 520.0 0.055 0.055 0.062 -0.000 0.000 0.000 3/8100 530.0 0.054 0.054 0.061 -0.000 0.000 0.000 3/8100 540.0 0.053 0.053 0.060 -0.000 0.000 0.000 3/8100 550.0 0.052 0.052 0.059 -0.000 0.000 0.000 3/8100 560.0 0.052 0.052 0.059 -0.000 0.000 0.000 3/8100 570.0 0.051 0.051 0.058 -0.000 0.000 0.000 3/8100 580.0 0.050 0.050 0.057 -0.000 0.000 0.000 3/8100 590.0 0.049 0.049 0.056 -0.000 0.000 0.000 3/8100 600.0 0.049 0.049 0.055 -0.000 0.000 0.000 3/8100 610.0 0.048 0.048 0.055 -0.000 0.000 0.000 3/8100 620.0 0.047 0.047 0.054 -0.000 0.000 0.000 3/8100 630.0 0.047 0.047 0.053 -0.000 0.000 0.000 3/8100 640.0 0.046 0.046 0.052 -0.000 0.000 0.000 3/8100 650.0 0.046 0.046 0.052 -0.000 0.000 0.000 3/8100 660.0 0.045 0.045 0.051 -0.000 0.000 0.000 3/8100 670.0 0.044 0.044 0.051 -0.000 0.000 0.000 3/8100 680.0 0.044 0.044 0.050 -0.000 0.000 0.000 3/8100 690.0 0.043 0.043 0.049 -0.000 0.000 0.000 3/8100 700.0 0.043 0.043 0.049 -0.000 0.000 0.000 3/8100 710.0 0.042 0.042 0.048 -0.000 0.000 0.000 3/8100 720.0 0.042 0.042 0.048 -0.000 0.000 0.000 3/8100 730.0 0.041 0.041 0.047 -0.000 0.000 0.000 3/8100 740.0 0.041 0.041 0.047 -0.000 0.000 0.000 3/8100 750.0 0.040 0.040 0.046 -0.000 0.000 0.000 3/8100 760.0 0.040 0.040 0.046 -0.000 0.000 0.000 3/8100 770.0 0.040 0.040 0.045 -0.000 0.000 0.000 3/8100 780.0 0.039 0.039 0.045 -0.000 0.000 0.000 3/8100 790.0 0.039 0.039 0.044 -0.000 0.000 0.000 3/8100 800.0 0.038 0.038 0.044 -0.000 0.000 0.000 3/8100 810.0 0.038 0.038 0.043 -0.000 0.000 0.000 3/8100 820.0 0.038 0.038 0.043 -0.000 0.000 0.000 3/8100 830.0 0.037 0.037 0.043 -0.000 0.000 0.000 3/8100 840.0 0.037 0.037 0.042 -0.000 0.000 0.000 3/8100 850.0 0.036 0.036 0.042 -0.000 0.000 0.000 3/8100 860.0 0.036 0.036 0.041 -0.000 0.000 0.000 3/8100 870.0 0.036 0.036 0.041 -0.000 0.000 0.000 3/8100 880.0 0.035 0.035 0.041 -0.000 0.000 0.000 3/8100 890.0 0.035 0.035 0.040 -0.000 0.000 0.000 3/8100 900.0 0.035 0.035 0.040 -0.000 0.000 0.000 3/8100 910.0 0.034 0.034 0.040 -0.000 0.000 0.000 3/8100 920.0 0.034 0.034 0.039 -0.000 0.000 0.000 3/8100 930.0 0.034 0.034 0.039 -0.000 0.000 0.000 3/8100 940.0 0.033 0.033 0.039 -0.000 0.000 0.000 3/8100 950.0 0.033 0.033 0.038 -0.000 0.000 0.000 3/8100 960.0 0.033 0.033 0.038 -0.000 0.000 0.000 3/8100 970.0 0.033 0.033 0.038 -0.000 0.000 0.000 3/8100 980.0 0.032 0.032 0.037 -0.000 0.000 0.000 3/8100 990.0 0.032 0.032 0.037 -0.000 0.000 0.000 3/8100 1000.0 0.032 0.032 0.037 -0.000 0.000 0.000 3/8100 Thermal conductivity related properties were written into "kappa-m1530.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:53:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|