----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:41:19]------------------------- Compiled with OpenMP support (max 48 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/ncc (130) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.460604439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.460604439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.606725360000000 Atomic positions (fractional): *1 Cl 0.50000000000000 0.00000000000000 0.55434212670208 35.453 2 Cl 0.00000000000000 0.50000000000000 0.94565787329792 35.453 3 Cl 0.00000000000000 0.50000000000000 0.44565787329792 35.453 4 Cl 0.50000000000000 0.00000000000000 0.05434212670208 35.453 *5 Se 0.65767997500492 0.34232002499508 0.25000000000000 78.960 6 Se 0.15767997500492 0.15767997500492 0.25000000000000 78.960 7 Se 0.84232002499508 0.84232002499508 0.25000000000000 78.960 8 Se 0.34232002499508 0.65767997500492 0.25000000000000 78.960 9 Se 0.15767997500492 0.84232002499508 0.75000000000000 78.960 10 Se 0.65767997500492 0.65767997500492 0.75000000000000 78.960 11 Se 0.34232002499508 0.34232002499508 0.75000000000000 78.960 12 Se 0.84232002499508 0.15767997500492 0.75000000000000 78.960 *13 Tl 0.36968852955173 0.66262808912463 0.60211804906258 204.383 14 Tl 0.83737191087537 0.86968852955173 0.60211804906258 204.383 15 Tl 0.16262808912463 0.13031147044827 0.60211804906258 204.383 16 Tl 0.86968852955173 0.83737191087537 0.89788195093742 204.383 17 Tl 0.13031147044827 0.16262808912463 0.89788195093742 204.383 18 Tl 0.63031147044827 0.33737191087537 0.60211804906258 204.383 19 Tl 0.66262808912463 0.36968852955173 0.89788195093742 204.383 20 Tl 0.33737191087537 0.63031147044827 0.89788195093742 204.383 21 Tl 0.16262808912463 0.86968852955173 0.10211804906258 204.383 22 Tl 0.83737191087537 0.13031147044827 0.10211804906258 204.383 23 Tl 0.86968852955173 0.16262808912463 0.39788195093742 204.383 24 Tl 0.36968852955173 0.33737191087537 0.10211804906258 204.383 25 Tl 0.63031147044827 0.66262808912463 0.10211804906258 204.383 26 Tl 0.33737191087537 0.36968852955173 0.39788195093742 204.383 27 Tl 0.66262808912463 0.63031147044827 0.39788195093742 204.383 28 Tl 0.13031147044827 0.83737191087537 0.39788195093742 204.383 *29 Tl 0.50000000000000 0.00000000000000 0.80189754389751 204.383 30 Tl 0.00000000000000 0.50000000000000 0.69810245610249 204.383 31 Tl 0.00000000000000 0.50000000000000 0.19810245610249 204.383 32 Tl 0.50000000000000 0.00000000000000 0.30189754389751 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.460604439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.460604439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.606725360000000 Atomic positions (fractional): *1 Cl 0.50000000000000 0.00000000000000 0.55434212670208 35.453 > 1 2 Cl 0.00000000000000 0.50000000000000 0.94565787329792 35.453 > 2 3 Cl 0.00000000000000 0.50000000000000 0.44565787329792 35.453 > 3 4 Cl 0.50000000000000 0.00000000000000 0.05434212670208 35.453 > 4 *5 Se 0.65767997500492 0.34232002499508 0.25000000000000 78.960 > 5 6 Se 0.15767997500492 0.15767997500492 0.25000000000000 78.960 > 6 7 Se 0.84232002499508 0.84232002499508 0.25000000000000 78.960 > 7 8 Se 0.34232002499508 0.65767997500492 0.25000000000000 78.960 > 8 9 Se 0.15767997500492 0.84232002499508 0.75000000000000 78.960 > 9 10 Se 0.65767997500492 0.65767997500492 0.75000000000000 78.960 > 10 11 Se 0.34232002499508 0.34232002499508 0.75000000000000 78.960 > 11 12 Se 0.84232002499508 0.15767997500492 0.75000000000000 78.960 > 12 *13 Tl 0.36968852955173 0.66262808912463 0.60211804906258 204.383 > 13 14 Tl 0.83737191087537 0.86968852955173 0.60211804906258 204.383 > 14 15 Tl 0.16262808912463 0.13031147044827 0.60211804906258 204.383 > 15 16 Tl 0.86968852955173 0.83737191087537 0.89788195093742 204.383 > 16 17 Tl 0.13031147044827 0.16262808912463 0.89788195093742 204.383 > 17 18 Tl 0.63031147044827 0.33737191087537 0.60211804906258 204.383 > 18 19 Tl 0.66262808912463 0.36968852955173 0.89788195093742 204.383 > 19 20 Tl 0.33737191087537 0.63031147044827 0.89788195093742 204.383 > 20 21 Tl 0.16262808912463 0.86968852955173 0.10211804906258 204.383 > 21 22 Tl 0.83737191087537 0.13031147044827 0.10211804906258 204.383 > 22 23 Tl 0.86968852955173 0.16262808912463 0.39788195093742 204.383 > 23 24 Tl 0.36968852955173 0.33737191087537 0.10211804906258 204.383 > 24 25 Tl 0.63031147044827 0.66262808912463 0.10211804906258 204.383 > 25 26 Tl 0.33737191087537 0.36968852955173 0.39788195093742 204.383 > 26 27 Tl 0.66262808912463 0.63031147044827 0.39788195093742 204.383 > 27 28 Tl 0.13031147044827 0.83737191087537 0.39788195093742 204.383 > 28 *29 Tl 0.50000000000000 0.00000000000000 0.80189754389751 204.383 > 29 30 Tl 0.00000000000000 0.50000000000000 0.69810245610249 204.383 > 30 31 Tl 0.00000000000000 0.50000000000000 0.19810245610249 204.383 > 31 32 Tl 0.50000000000000 0.00000000000000 0.30189754389751 204.383 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.921208879999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.921208879999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.606725360000000 Atomic positions (fractional): *1 Cl 0.25000000000000 0.00000000000000 0.55434212670208 35.453 > 1 2 Cl 0.75000000000000 0.00000000000000 0.55434212670208 35.453 > 1 3 Cl 0.25000000000000 0.50000000000000 0.55434212670208 35.453 > 1 4 Cl 0.75000000000000 0.50000000000000 0.55434212670208 35.453 > 1 5 Cl 0.00000000000000 0.25000000000000 0.94565787329792 35.453 > 2 6 Cl 0.50000000000000 0.25000000000000 0.94565787329792 35.453 > 2 7 Cl 0.00000000000000 0.75000000000000 0.94565787329792 35.453 > 2 8 Cl 0.50000000000000 0.75000000000000 0.94565787329792 35.453 > 2 9 Cl 0.00000000000000 0.25000000000000 0.44565787329792 35.453 > 3 10 Cl 0.50000000000000 0.25000000000000 0.44565787329792 35.453 > 3 11 Cl 0.00000000000000 0.75000000000000 0.44565787329792 35.453 > 3 12 Cl 0.50000000000000 0.75000000000000 0.44565787329792 35.453 > 3 13 Cl 0.25000000000000 0.00000000000000 0.05434212670208 35.453 > 4 14 Cl 0.75000000000000 0.00000000000000 0.05434212670208 35.453 > 4 15 Cl 0.25000000000000 0.50000000000000 0.05434212670208 35.453 > 4 16 Cl 0.75000000000000 0.50000000000000 0.05434212670208 35.453 > 4 *17 Se 0.32883998750246 0.17116001249754 0.25000000000000 78.960 > 5 18 Se 0.82883998750246 0.17116001249754 0.25000000000000 78.960 > 5 19 Se 0.32883998750246 0.67116001249754 0.25000000000000 78.960 > 5 20 Se 0.82883998750246 0.67116001249754 0.25000000000000 78.960 > 5 21 Se 0.07883998750246 0.07883998750246 0.25000000000000 78.960 > 6 22 Se 0.57883998750246 0.07883998750246 0.25000000000000 78.960 > 6 23 Se 0.07883998750246 0.57883998750246 0.25000000000000 78.960 > 6 24 Se 0.57883998750246 0.57883998750246 0.25000000000000 78.960 > 6 25 Se 0.42116001249754 0.42116001249754 0.25000000000000 78.960 > 7 26 Se 0.92116001249754 0.42116001249754 0.25000000000000 78.960 > 7 27 Se 0.42116001249754 0.92116001249754 0.25000000000000 78.960 > 7 28 Se 0.92116001249754 0.92116001249754 0.25000000000000 78.960 > 7 29 Se 0.17116001249754 0.32883998750246 0.25000000000000 78.960 > 8 30 Se 0.67116001249754 0.32883998750246 0.25000000000000 78.960 > 8 31 Se 0.17116001249754 0.82883998750246 0.25000000000000 78.960 > 8 32 Se 0.67116001249754 0.82883998750246 0.25000000000000 78.960 > 8 33 Se 0.07883998750246 0.42116001249754 0.75000000000000 78.960 > 9 34 Se 0.57883998750246 0.42116001249754 0.75000000000000 78.960 > 9 35 Se 0.07883998750246 0.92116001249754 0.75000000000000 78.960 > 9 36 Se 0.57883998750246 0.92116001249754 0.75000000000000 78.960 > 9 37 Se 0.32883998750246 0.32883998750246 0.75000000000000 78.960 > 10 38 Se 0.82883998750246 0.32883998750246 0.75000000000000 78.960 > 10 39 Se 0.32883998750246 0.82883998750246 0.75000000000000 78.960 > 10 40 Se 0.82883998750246 0.82883998750246 0.75000000000000 78.960 > 10 41 Se 0.17116001249754 0.17116001249754 0.75000000000000 78.960 > 11 42 Se 0.67116001249754 0.17116001249754 0.75000000000000 78.960 > 11 43 Se 0.17116001249754 0.67116001249754 0.75000000000000 78.960 > 11 44 Se 0.67116001249754 0.67116001249754 0.75000000000000 78.960 > 11 45 Se 0.42116001249754 0.07883998750246 0.75000000000000 78.960 > 12 46 Se 0.92116001249754 0.07883998750246 0.75000000000000 78.960 > 12 47 Se 0.42116001249754 0.57883998750246 0.75000000000000 78.960 > 12 48 Se 0.92116001249754 0.57883998750246 0.75000000000000 78.960 > 12 *49 Tl 0.18484426477586 0.33131404456232 0.60211804906258 204.383 > 13 50 Tl 0.68484426477586 0.33131404456232 0.60211804906258 204.383 > 13 51 Tl 0.18484426477586 0.83131404456232 0.60211804906258 204.383 > 13 52 Tl 0.68484426477586 0.83131404456232 0.60211804906258 204.383 > 13 53 Tl 0.41868595543768 0.43484426477586 0.60211804906258 204.383 > 14 54 Tl 0.91868595543768 0.43484426477586 0.60211804906258 204.383 > 14 55 Tl 0.41868595543768 0.93484426477586 0.60211804906258 204.383 > 14 56 Tl 0.91868595543768 0.93484426477586 0.60211804906258 204.383 > 14 57 Tl 0.08131404456232 0.06515573522414 0.60211804906258 204.383 > 15 58 Tl 0.58131404456232 0.06515573522414 0.60211804906258 204.383 > 15 59 Tl 0.08131404456232 0.56515573522414 0.60211804906258 204.383 > 15 60 Tl 0.58131404456232 0.56515573522414 0.60211804906258 204.383 > 15 61 Tl 0.43484426477586 0.41868595543768 0.89788195093742 204.383 > 16 62 Tl 0.93484426477586 0.41868595543768 0.89788195093742 204.383 > 16 63 Tl 0.43484426477586 0.91868595543768 0.89788195093742 204.383 > 16 64 Tl 0.93484426477586 0.91868595543768 0.89788195093742 204.383 > 16 65 Tl 0.06515573522414 0.08131404456232 0.89788195093742 204.383 > 17 66 Tl 0.56515573522414 0.08131404456232 0.89788195093742 204.383 > 17 67 Tl 0.06515573522414 0.58131404456232 0.89788195093742 204.383 > 17 68 Tl 0.56515573522414 0.58131404456232 0.89788195093742 204.383 > 17 69 Tl 0.31515573522414 0.16868595543768 0.60211804906258 204.383 > 18 70 Tl 0.81515573522414 0.16868595543768 0.60211804906258 204.383 > 18 71 Tl 0.31515573522414 0.66868595543768 0.60211804906258 204.383 > 18 72 Tl 0.81515573522414 0.66868595543768 0.60211804906258 204.383 > 18 73 Tl 0.33131404456232 0.18484426477586 0.89788195093742 204.383 > 19 74 Tl 0.83131404456232 0.18484426477586 0.89788195093742 204.383 > 19 75 Tl 0.33131404456232 0.68484426477586 0.89788195093742 204.383 > 19 76 Tl 0.83131404456232 0.68484426477586 0.89788195093742 204.383 > 19 77 Tl 0.16868595543768 0.31515573522414 0.89788195093742 204.383 > 20 78 Tl 0.66868595543768 0.31515573522414 0.89788195093742 204.383 > 20 79 Tl 0.16868595543768 0.81515573522414 0.89788195093742 204.383 > 20 80 Tl 0.66868595543768 0.81515573522414 0.89788195093742 204.383 > 20 81 Tl 0.08131404456232 0.43484426477586 0.10211804906258 204.383 > 21 82 Tl 0.58131404456232 0.43484426477586 0.10211804906258 204.383 > 21 83 Tl 0.08131404456232 0.93484426477586 0.10211804906258 204.383 > 21 84 Tl 0.58131404456232 0.93484426477586 0.10211804906258 204.383 > 21 85 Tl 0.41868595543768 0.06515573522414 0.10211804906258 204.383 > 22 86 Tl 0.91868595543768 0.06515573522414 0.10211804906258 204.383 > 22 87 Tl 0.41868595543768 0.56515573522414 0.10211804906258 204.383 > 22 88 Tl 0.91868595543768 0.56515573522414 0.10211804906258 204.383 > 22 89 Tl 0.43484426477586 0.08131404456232 0.39788195093742 204.383 > 23 90 Tl 0.93484426477586 0.08131404456232 0.39788195093742 204.383 > 23 91 Tl 0.43484426477586 0.58131404456232 0.39788195093742 204.383 > 23 92 Tl 0.93484426477586 0.58131404456232 0.39788195093742 204.383 > 23 93 Tl 0.18484426477586 0.16868595543768 0.10211804906258 204.383 > 24 94 Tl 0.68484426477586 0.16868595543768 0.10211804906258 204.383 > 24 95 Tl 0.18484426477586 0.66868595543768 0.10211804906258 204.383 > 24 96 Tl 0.68484426477586 0.66868595543768 0.10211804906258 204.383 > 24 97 Tl 0.31515573522414 0.33131404456232 0.10211804906258 204.383 > 25 98 Tl 0.81515573522414 0.33131404456232 0.10211804906258 204.383 > 25 99 Tl 0.31515573522414 0.83131404456232 0.10211804906258 204.383 > 25 100 Tl 0.81515573522414 0.83131404456232 0.10211804906258 204.383 > 25 101 Tl 0.16868595543768 0.18484426477586 0.39788195093742 204.383 > 26 102 Tl 0.66868595543768 0.18484426477586 0.39788195093742 204.383 > 26 103 Tl 0.16868595543768 0.68484426477586 0.39788195093742 204.383 > 26 104 Tl 0.66868595543768 0.68484426477586 0.39788195093742 204.383 > 26 105 Tl 0.33131404456232 0.31515573522414 0.39788195093742 204.383 > 27 106 Tl 0.83131404456232 0.31515573522414 0.39788195093742 204.383 > 27 107 Tl 0.33131404456232 0.81515573522414 0.39788195093742 204.383 > 27 108 Tl 0.83131404456232 0.81515573522414 0.39788195093742 204.383 > 27 109 Tl 0.06515573522414 0.41868595543768 0.39788195093742 204.383 > 28 110 Tl 0.56515573522414 0.41868595543768 0.39788195093742 204.383 > 28 111 Tl 0.06515573522414 0.91868595543768 0.39788195093742 204.383 > 28 112 Tl 0.56515573522414 0.91868595543768 0.39788195093742 204.383 > 28 *113 Tl 0.25000000000000 0.00000000000000 0.80189754389751 204.383 > 29 114 Tl 0.75000000000000 0.00000000000000 0.80189754389751 204.383 > 29 115 Tl 0.25000000000000 0.50000000000000 0.80189754389751 204.383 > 29 116 Tl 0.75000000000000 0.50000000000000 0.80189754389751 204.383 > 29 117 Tl 0.00000000000000 0.25000000000000 0.69810245610249 204.383 > 30 118 Tl 0.50000000000000 0.25000000000000 0.69810245610249 204.383 > 30 119 Tl 0.00000000000000 0.75000000000000 0.69810245610249 204.383 > 30 120 Tl 0.50000000000000 0.75000000000000 0.69810245610249 204.383 > 30 121 Tl 0.00000000000000 0.25000000000000 0.19810245610249 204.383 > 31 122 Tl 0.50000000000000 0.25000000000000 0.19810245610249 204.383 > 31 123 Tl 0.00000000000000 0.75000000000000 0.19810245610249 204.383 > 31 124 Tl 0.50000000000000 0.75000000000000 0.19810245610249 204.383 > 31 125 Tl 0.25000000000000 0.00000000000000 0.30189754389751 204.383 > 32 126 Tl 0.75000000000000 0.00000000000000 0.30189754389751 204.383 > 32 127 Tl 0.25000000000000 0.50000000000000 0.30189754389751 204.383 > 32 128 Tl 0.75000000000000 0.50000000000000 0.30189754389751 204.383 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.4454348 0.0000000 0.0000000 0.0000000 14.4454348 0.0000000 0.0000000 0.0000000 36.3070223 -------------------------- Born effective charges -------------------------- 1 Cl -2.4429425 0.0944165 0.0000000 -0.0944165 -2.4429425 0.0000000 0.0000000 0.0000000 -2.5242637 2 Cl -2.4429425 -0.0944165 0.0000000 0.0944165 -2.4429425 0.0000000 0.0000000 0.0000000 -2.5242637 3 Cl -2.4429425 0.0944165 0.0000000 -0.0944165 -2.4429425 0.0000000 0.0000000 0.0000000 -2.5242637 4 Cl -2.4429425 -0.0944165 0.0000000 0.0944165 -2.4429425 0.0000000 0.0000000 0.0000000 -2.5242637 5 Se -4.3153159 0.6040137 -0.3512957 0.6040137 -4.3153159 -0.3512957 -0.9234976 -0.9234976 -1.8553978 6 Se -4.3153159 -0.6040137 0.3512957 -0.6040137 -4.3153159 -0.3512957 0.9234976 -0.9234976 -1.8553978 7 Se -4.3153159 -0.6040137 -0.3512957 -0.6040137 -4.3153159 0.3512957 -0.9234976 0.9234976 -1.8553978 8 Se -4.3153159 0.6040137 0.3512957 0.6040137 -4.3153159 0.3512957 0.9234976 0.9234976 -1.8553978 9 Se -4.3153159 0.6040137 0.3512957 0.6040137 -4.3153159 0.3512957 0.9234976 0.9234976 -1.8553978 10 Se -4.3153159 -0.6040137 -0.3512957 -0.6040137 -4.3153159 0.3512957 -0.9234976 0.9234976 -1.8553978 11 Se -4.3153159 -0.6040137 0.3512957 -0.6040137 -4.3153159 -0.3512957 0.9234976 -0.9234976 -1.8553978 12 Se -4.3153159 0.6040137 -0.3512957 0.6040137 -4.3153159 -0.3512957 -0.9234976 -0.9234976 -1.8553978 13 Tl 2.1704092 -0.2135572 -0.0776519 -0.0763627 2.1505837 -0.0731257 0.0121547 -0.0258952 1.1792765 14 Tl 2.1505837 0.0763627 0.0731257 0.2135572 2.1704092 -0.0776519 0.0258952 0.0121547 1.1792765 15 Tl 2.1505837 0.0763627 -0.0731257 0.2135572 2.1704092 0.0776519 -0.0258952 -0.0121547 1.1792765 16 Tl 2.1704092 0.2135572 0.0776519 0.0763627 2.1505837 -0.0731257 -0.0121547 -0.0258952 1.1792765 17 Tl 2.1704092 0.2135572 -0.0776519 0.0763627 2.1505837 0.0731257 0.0121547 0.0258952 1.1792765 18 Tl 2.1704092 -0.2135572 0.0776519 -0.0763627 2.1505837 0.0731257 -0.0121547 0.0258952 1.1792765 19 Tl 2.1505837 -0.0763627 0.0731257 -0.2135572 2.1704092 0.0776519 0.0258952 -0.0121547 1.1792765 20 Tl 2.1505837 -0.0763627 -0.0731257 -0.2135572 2.1704092 -0.0776519 -0.0258952 0.0121547 1.1792765 21 Tl 2.1505837 -0.0763627 -0.0731257 -0.2135572 2.1704092 -0.0776519 -0.0258952 0.0121547 1.1792765 22 Tl 2.1505837 -0.0763627 0.0731257 -0.2135572 2.1704092 0.0776519 0.0258952 -0.0121547 1.1792765 23 Tl 2.1704092 -0.2135572 0.0776519 -0.0763627 2.1505837 0.0731257 -0.0121547 0.0258952 1.1792765 24 Tl 2.1704092 0.2135572 -0.0776519 0.0763627 2.1505837 0.0731257 0.0121547 0.0258952 1.1792765 25 Tl 2.1704092 0.2135572 0.0776519 0.0763627 2.1505837 -0.0731257 -0.0121547 -0.0258952 1.1792765 26 Tl 2.1505837 0.0763627 -0.0731257 0.2135572 2.1704092 0.0776519 -0.0258952 -0.0121547 1.1792765 27 Tl 2.1505837 0.0763627 0.0731257 0.2135572 2.1704092 -0.0776519 0.0258952 0.0121547 1.1792765 28 Tl 2.1704092 -0.2135572 -0.0776519 -0.0763627 2.1505837 -0.0731257 0.0121547 -0.0258952 1.1792765 29 Tl 2.4315885 -0.1024725 0.0000000 0.1024725 2.4315885 0.0000000 0.0000000 0.0000000 1.5179535 30 Tl 2.4315885 0.1024725 0.0000000 -0.1024725 2.4315885 0.0000000 0.0000000 0.0000000 1.5179535 31 Tl 2.4315885 -0.1024725 0.0000000 0.1024725 2.4315885 0.0000000 0.0000000 0.0000000 1.5179535 32 Tl 2.4315885 0.1024725 0.0000000 -0.1024725 2.4315885 0.0000000 0.0000000 0.0000000 1.5179535 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1245 Number of blocks in projector: 1245 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: 496 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 278 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 167 Use standard eigh solver. Tree of FC basis block matrices: - (1245, 1225), data: False |-- (167, 163), data: True |-- (278, 273), data: True |-- (304, 299), data: True |-- (496, 490), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 240 - Time: 0.557 Solver_block: 200 / 240 - Time: 0.544 Solver_block: 240 / 240 - Time: 0.292 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.422 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1245 Number of blocks in projector: 1245 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: 496 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 278 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 167 Use standard eigh solver. Tree of FC basis block matrices: - (1245, 1225), data: False |-- (167, 163), data: True |-- (278, 273), data: True |-- (304, 299), data: True |-- (496, 490), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:41:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:41:34]------------------------- Compiled with OpenMP support (max 48 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/ncc (130) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.460604439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.460604439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.606725360000000 Atomic positions (fractional): 1 Cl 0.50000000000000 0.00000000000000 0.55434212670208 35.453 2 Cl 0.00000000000000 0.50000000000000 0.94565787329792 35.453 3 Cl 0.00000000000000 0.50000000000000 0.44565787329792 35.453 4 Cl 0.50000000000000 0.00000000000000 0.05434212670208 35.453 5 Se 0.65767997500492 0.34232002499508 0.25000000000000 78.960 6 Se 0.15767997500492 0.15767997500492 0.25000000000000 78.960 7 Se 0.84232002499508 0.84232002499508 0.25000000000000 78.960 8 Se 0.34232002499508 0.65767997500492 0.25000000000000 78.960 9 Se 0.15767997500492 0.84232002499508 0.75000000000000 78.960 10 Se 0.65767997500492 0.65767997500492 0.75000000000000 78.960 11 Se 0.34232002499508 0.34232002499508 0.75000000000000 78.960 12 Se 0.84232002499508 0.15767997500492 0.75000000000000 78.960 13 Tl 0.36968852955173 0.66262808912463 0.60211804906258 204.383 14 Tl 0.83737191087537 0.86968852955173 0.60211804906258 204.383 15 Tl 0.16262808912463 0.13031147044827 0.60211804906258 204.383 16 Tl 0.86968852955173 0.83737191087537 0.89788195093742 204.383 17 Tl 0.13031147044827 0.16262808912463 0.89788195093742 204.383 18 Tl 0.63031147044827 0.33737191087537 0.60211804906258 204.383 19 Tl 0.66262808912463 0.36968852955173 0.89788195093742 204.383 20 Tl 0.33737191087537 0.63031147044827 0.89788195093742 204.383 21 Tl 0.16262808912463 0.86968852955173 0.10211804906258 204.383 22 Tl 0.83737191087537 0.13031147044827 0.10211804906258 204.383 23 Tl 0.86968852955173 0.16262808912463 0.39788195093742 204.383 24 Tl 0.36968852955173 0.33737191087537 0.10211804906258 204.383 25 Tl 0.63031147044827 0.66262808912463 0.10211804906258 204.383 26 Tl 0.33737191087537 0.36968852955173 0.39788195093742 204.383 27 Tl 0.66262808912463 0.63031147044827 0.39788195093742 204.383 28 Tl 0.13031147044827 0.83737191087537 0.39788195093742 204.383 29 Tl 0.50000000000000 0.00000000000000 0.80189754389751 204.383 30 Tl 0.00000000000000 0.50000000000000 0.69810245610249 204.383 31 Tl 0.00000000000000 0.50000000000000 0.19810245610249 204.383 32 Tl 0.50000000000000 0.00000000000000 0.30189754389751 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.921208879999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.921208879999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.606725360000000 Atomic positions (fractional): 1 Cl 0.25000000000000 0.00000000000000 0.55434212670208 35.453 > 1 2 Cl 0.75000000000000 0.00000000000000 0.55434212670208 35.453 > 1 3 Cl 0.25000000000000 0.50000000000000 0.55434212670208 35.453 > 1 4 Cl 0.75000000000000 0.50000000000000 0.55434212670208 35.453 > 1 5 Cl 0.00000000000000 0.25000000000000 0.94565787329792 35.453 > 5 6 Cl 0.50000000000000 0.25000000000000 0.94565787329792 35.453 > 5 7 Cl 0.00000000000000 0.75000000000000 0.94565787329792 35.453 > 5 8 Cl 0.50000000000000 0.75000000000000 0.94565787329792 35.453 > 5 9 Cl 0.00000000000000 0.25000000000000 0.44565787329792 35.453 > 9 10 Cl 0.50000000000000 0.25000000000000 0.44565787329792 35.453 > 9 11 Cl 0.00000000000000 0.75000000000000 0.44565787329792 35.453 > 9 12 Cl 0.50000000000000 0.75000000000000 0.44565787329792 35.453 > 9 13 Cl 0.25000000000000 0.00000000000000 0.05434212670208 35.453 > 13 14 Cl 0.75000000000000 0.00000000000000 0.05434212670208 35.453 > 13 15 Cl 0.25000000000000 0.50000000000000 0.05434212670208 35.453 > 13 16 Cl 0.75000000000000 0.50000000000000 0.05434212670208 35.453 > 13 17 Se 0.32883998750246 0.17116001249754 0.25000000000000 78.960 > 17 18 Se 0.82883998750246 0.17116001249754 0.25000000000000 78.960 > 17 19 Se 0.32883998750246 0.67116001249754 0.25000000000000 78.960 > 17 20 Se 0.82883998750246 0.67116001249754 0.25000000000000 78.960 > 17 21 Se 0.07883998750246 0.07883998750246 0.25000000000000 78.960 > 21 22 Se 0.57883998750246 0.07883998750246 0.25000000000000 78.960 > 21 23 Se 0.07883998750246 0.57883998750246 0.25000000000000 78.960 > 21 24 Se 0.57883998750246 0.57883998750246 0.25000000000000 78.960 > 21 25 Se 0.42116001249754 0.42116001249754 0.25000000000000 78.960 > 25 26 Se 0.92116001249754 0.42116001249754 0.25000000000000 78.960 > 25 27 Se 0.42116001249754 0.92116001249754 0.25000000000000 78.960 > 25 28 Se 0.92116001249754 0.92116001249754 0.25000000000000 78.960 > 25 29 Se 0.17116001249754 0.32883998750246 0.25000000000000 78.960 > 29 30 Se 0.67116001249754 0.32883998750246 0.25000000000000 78.960 > 29 31 Se 0.17116001249754 0.82883998750246 0.25000000000000 78.960 > 29 32 Se 0.67116001249754 0.82883998750246 0.25000000000000 78.960 > 29 33 Se 0.07883998750246 0.42116001249754 0.75000000000000 78.960 > 33 34 Se 0.57883998750246 0.42116001249754 0.75000000000000 78.960 > 33 35 Se 0.07883998750246 0.92116001249754 0.75000000000000 78.960 > 33 36 Se 0.57883998750246 0.92116001249754 0.75000000000000 78.960 > 33 37 Se 0.32883998750246 0.32883998750246 0.75000000000000 78.960 > 37 38 Se 0.82883998750246 0.32883998750246 0.75000000000000 78.960 > 37 39 Se 0.32883998750246 0.82883998750246 0.75000000000000 78.960 > 37 40 Se 0.82883998750246 0.82883998750246 0.75000000000000 78.960 > 37 41 Se 0.17116001249754 0.17116001249754 0.75000000000000 78.960 > 41 42 Se 0.67116001249754 0.17116001249754 0.75000000000000 78.960 > 41 43 Se 0.17116001249754 0.67116001249754 0.75000000000000 78.960 > 41 44 Se 0.67116001249754 0.67116001249754 0.75000000000000 78.960 > 41 45 Se 0.42116001249754 0.07883998750246 0.75000000000000 78.960 > 45 46 Se 0.92116001249754 0.07883998750246 0.75000000000000 78.960 > 45 47 Se 0.42116001249754 0.57883998750246 0.75000000000000 78.960 > 45 48 Se 0.92116001249754 0.57883998750246 0.75000000000000 78.960 > 45 49 Tl 0.18484426477586 0.33131404456232 0.60211804906258 204.383 > 49 50 Tl 0.68484426477586 0.33131404456232 0.60211804906258 204.383 > 49 51 Tl 0.18484426477586 0.83131404456232 0.60211804906258 204.383 > 49 52 Tl 0.68484426477586 0.83131404456232 0.60211804906258 204.383 > 49 53 Tl 0.41868595543768 0.43484426477586 0.60211804906258 204.383 > 53 54 Tl 0.91868595543768 0.43484426477586 0.60211804906258 204.383 > 53 55 Tl 0.41868595543768 0.93484426477586 0.60211804906258 204.383 > 53 56 Tl 0.91868595543768 0.93484426477586 0.60211804906258 204.383 > 53 57 Tl 0.08131404456232 0.06515573522414 0.60211804906258 204.383 > 57 58 Tl 0.58131404456232 0.06515573522414 0.60211804906258 204.383 > 57 59 Tl 0.08131404456232 0.56515573522414 0.60211804906258 204.383 > 57 60 Tl 0.58131404456232 0.56515573522414 0.60211804906258 204.383 > 57 61 Tl 0.43484426477586 0.41868595543768 0.89788195093742 204.383 > 61 62 Tl 0.93484426477586 0.41868595543768 0.89788195093742 204.383 > 61 63 Tl 0.43484426477586 0.91868595543768 0.89788195093742 204.383 > 61 64 Tl 0.93484426477586 0.91868595543768 0.89788195093742 204.383 > 61 65 Tl 0.06515573522414 0.08131404456232 0.89788195093742 204.383 > 65 66 Tl 0.56515573522414 0.08131404456232 0.89788195093742 204.383 > 65 67 Tl 0.06515573522414 0.58131404456232 0.89788195093742 204.383 > 65 68 Tl 0.56515573522414 0.58131404456232 0.89788195093742 204.383 > 65 69 Tl 0.31515573522414 0.16868595543768 0.60211804906258 204.383 > 69 70 Tl 0.81515573522414 0.16868595543768 0.60211804906258 204.383 > 69 71 Tl 0.31515573522414 0.66868595543768 0.60211804906258 204.383 > 69 72 Tl 0.81515573522414 0.66868595543768 0.60211804906258 204.383 > 69 73 Tl 0.33131404456232 0.18484426477586 0.89788195093742 204.383 > 73 74 Tl 0.83131404456232 0.18484426477586 0.89788195093742 204.383 > 73 75 Tl 0.33131404456232 0.68484426477586 0.89788195093742 204.383 > 73 76 Tl 0.83131404456232 0.68484426477586 0.89788195093742 204.383 > 73 77 Tl 0.16868595543768 0.31515573522414 0.89788195093742 204.383 > 77 78 Tl 0.66868595543768 0.31515573522414 0.89788195093742 204.383 > 77 79 Tl 0.16868595543768 0.81515573522414 0.89788195093742 204.383 > 77 80 Tl 0.66868595543768 0.81515573522414 0.89788195093742 204.383 > 77 81 Tl 0.08131404456232 0.43484426477586 0.10211804906258 204.383 > 81 82 Tl 0.58131404456232 0.43484426477586 0.10211804906258 204.383 > 81 83 Tl 0.08131404456232 0.93484426477586 0.10211804906258 204.383 > 81 84 Tl 0.58131404456232 0.93484426477586 0.10211804906258 204.383 > 81 85 Tl 0.41868595543768 0.06515573522414 0.10211804906258 204.383 > 85 86 Tl 0.91868595543768 0.06515573522414 0.10211804906258 204.383 > 85 87 Tl 0.41868595543768 0.56515573522414 0.10211804906258 204.383 > 85 88 Tl 0.91868595543768 0.56515573522414 0.10211804906258 204.383 > 85 89 Tl 0.43484426477586 0.08131404456232 0.39788195093742 204.383 > 89 90 Tl 0.93484426477586 0.08131404456232 0.39788195093742 204.383 > 89 91 Tl 0.43484426477586 0.58131404456232 0.39788195093742 204.383 > 89 92 Tl 0.93484426477586 0.58131404456232 0.39788195093742 204.383 > 89 93 Tl 0.18484426477586 0.16868595543768 0.10211804906258 204.383 > 93 94 Tl 0.68484426477586 0.16868595543768 0.10211804906258 204.383 > 93 95 Tl 0.18484426477586 0.66868595543768 0.10211804906258 204.383 > 93 96 Tl 0.68484426477586 0.66868595543768 0.10211804906258 204.383 > 93 97 Tl 0.31515573522414 0.33131404456232 0.10211804906258 204.383 > 97 98 Tl 0.81515573522414 0.33131404456232 0.10211804906258 204.383 > 97 99 Tl 0.31515573522414 0.83131404456232 0.10211804906258 204.383 > 97 100 Tl 0.81515573522414 0.83131404456232 0.10211804906258 204.383 > 97 101 Tl 0.16868595543768 0.18484426477586 0.39788195093742 204.383 > 101 102 Tl 0.66868595543768 0.18484426477586 0.39788195093742 204.383 > 101 103 Tl 0.16868595543768 0.68484426477586 0.39788195093742 204.383 > 101 104 Tl 0.66868595543768 0.68484426477586 0.39788195093742 204.383 > 101 105 Tl 0.33131404456232 0.31515573522414 0.39788195093742 204.383 > 105 106 Tl 0.83131404456232 0.31515573522414 0.39788195093742 204.383 > 105 107 Tl 0.33131404456232 0.81515573522414 0.39788195093742 204.383 > 105 108 Tl 0.83131404456232 0.81515573522414 0.39788195093742 204.383 > 105 109 Tl 0.06515573522414 0.41868595543768 0.39788195093742 204.383 > 109 110 Tl 0.56515573522414 0.41868595543768 0.39788195093742 204.383 > 109 111 Tl 0.06515573522414 0.91868595543768 0.39788195093742 204.383 > 109 112 Tl 0.56515573522414 0.91868595543768 0.39788195093742 204.383 > 109 113 Tl 0.25000000000000 0.00000000000000 0.80189754389751 204.383 > 113 114 Tl 0.75000000000000 0.00000000000000 0.80189754389751 204.383 > 113 115 Tl 0.25000000000000 0.50000000000000 0.80189754389751 204.383 > 113 116 Tl 0.75000000000000 0.50000000000000 0.80189754389751 204.383 > 113 117 Tl 0.00000000000000 0.25000000000000 0.69810245610249 204.383 > 117 118 Tl 0.50000000000000 0.25000000000000 0.69810245610249 204.383 > 117 119 Tl 0.00000000000000 0.75000000000000 0.69810245610249 204.383 > 117 120 Tl 0.50000000000000 0.75000000000000 0.69810245610249 204.383 > 117 121 Tl 0.00000000000000 0.25000000000000 0.19810245610249 204.383 > 121 122 Tl 0.50000000000000 0.25000000000000 0.19810245610249 204.383 > 121 123 Tl 0.00000000000000 0.75000000000000 0.19810245610249 204.383 > 121 124 Tl 0.50000000000000 0.75000000000000 0.19810245610249 204.383 > 121 125 Tl 0.25000000000000 0.00000000000000 0.30189754389751 204.383 > 125 126 Tl 0.75000000000000 0.00000000000000 0.30189754389751 204.383 > 125 127 Tl 0.25000000000000 0.50000000000000 0.30189754389751 204.383 > 125 128 Tl 0.75000000000000 0.50000000000000 0.30189754389751 204.383 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.4454348 0.0000000 0.0000000 0.0000000 14.4454348 0.0000000 0.0000000 0.0000000 36.3070223 -------------------------- Born effective charges -------------------------- 1 Cl -2.4429425 0.0944165 0.0000000 -0.0944165 -2.4429425 0.0000000 0.0000000 0.0000000 -2.5242637 2 Cl -2.4429425 -0.0944165 0.0000000 0.0944165 -2.4429425 0.0000000 0.0000000 0.0000000 -2.5242637 3 Cl -2.4429425 0.0944165 0.0000000 -0.0944165 -2.4429425 0.0000000 0.0000000 0.0000000 -2.5242637 4 Cl -2.4429425 -0.0944165 0.0000000 0.0944165 -2.4429425 0.0000000 0.0000000 0.0000000 -2.5242637 5 Se -4.3153159 0.6040137 -0.3512957 0.6040137 -4.3153159 -0.3512957 -0.9234976 -0.9234976 -1.8553978 6 Se -4.3153159 -0.6040137 0.3512957 -0.6040137 -4.3153159 -0.3512957 0.9234976 -0.9234976 -1.8553978 7 Se -4.3153159 -0.6040137 -0.3512957 -0.6040137 -4.3153159 0.3512957 -0.9234976 0.9234976 -1.8553978 8 Se -4.3153159 0.6040137 0.3512957 0.6040137 -4.3153159 0.3512957 0.9234976 0.9234976 -1.8553978 9 Se -4.3153159 0.6040137 0.3512957 0.6040137 -4.3153159 0.3512957 0.9234976 0.9234976 -1.8553978 10 Se -4.3153159 -0.6040137 -0.3512957 -0.6040137 -4.3153159 0.3512957 -0.9234976 0.9234976 -1.8553978 11 Se -4.3153159 -0.6040137 0.3512957 -0.6040137 -4.3153159 -0.3512957 0.9234976 -0.9234976 -1.8553978 12 Se -4.3153159 0.6040137 -0.3512957 0.6040137 -4.3153159 -0.3512957 -0.9234976 -0.9234976 -1.8553978 13 Tl 2.1704092 -0.2135572 -0.0776519 -0.0763627 2.1505837 -0.0731257 0.0121547 -0.0258952 1.1792765 14 Tl 2.1505837 0.0763627 0.0731257 0.2135572 2.1704092 -0.0776519 0.0258952 0.0121547 1.1792765 15 Tl 2.1505837 0.0763627 -0.0731257 0.2135572 2.1704092 0.0776519 -0.0258952 -0.0121547 1.1792765 16 Tl 2.1704092 0.2135572 0.0776519 0.0763627 2.1505837 -0.0731257 -0.0121547 -0.0258952 1.1792765 17 Tl 2.1704092 0.2135572 -0.0776519 0.0763627 2.1505837 0.0731257 0.0121547 0.0258952 1.1792765 18 Tl 2.1704092 -0.2135572 0.0776519 -0.0763627 2.1505837 0.0731257 -0.0121547 0.0258952 1.1792765 19 Tl 2.1505837 -0.0763627 0.0731257 -0.2135572 2.1704092 0.0776519 0.0258952 -0.0121547 1.1792765 20 Tl 2.1505837 -0.0763627 -0.0731257 -0.2135572 2.1704092 -0.0776519 -0.0258952 0.0121547 1.1792765 21 Tl 2.1505837 -0.0763627 -0.0731257 -0.2135572 2.1704092 -0.0776519 -0.0258952 0.0121547 1.1792765 22 Tl 2.1505837 -0.0763627 0.0731257 -0.2135572 2.1704092 0.0776519 0.0258952 -0.0121547 1.1792765 23 Tl 2.1704092 -0.2135572 0.0776519 -0.0763627 2.1505837 0.0731257 -0.0121547 0.0258952 1.1792765 24 Tl 2.1704092 0.2135572 -0.0776519 0.0763627 2.1505837 0.0731257 0.0121547 0.0258952 1.1792765 25 Tl 2.1704092 0.2135572 0.0776519 0.0763627 2.1505837 -0.0731257 -0.0121547 -0.0258952 1.1792765 26 Tl 2.1505837 0.0763627 -0.0731257 0.2135572 2.1704092 0.0776519 -0.0258952 -0.0121547 1.1792765 27 Tl 2.1505837 0.0763627 0.0731257 0.2135572 2.1704092 -0.0776519 0.0258952 0.0121547 1.1792765 28 Tl 2.1704092 -0.2135572 -0.0776519 -0.0763627 2.1505837 -0.0731257 0.0121547 -0.0258952 1.1792765 29 Tl 2.4315885 -0.1024725 0.0000000 0.1024725 2.4315885 0.0000000 0.0000000 0.0000000 1.5179535 30 Tl 2.4315885 0.1024725 0.0000000 -0.1024725 2.4315885 0.0000000 0.0000000 0.0000000 1.5179535 31 Tl 2.4315885 -0.1024725 0.0000000 0.1024725 2.4315885 0.0000000 0.0000000 0.0000000 1.5179535 32 Tl 2.4315885 0.1024725 0.0000000 -0.1024725 2.4315885 0.0000000 0.0000000 0.0000000 1.5179535 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) 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 07:41:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:41:57]------------------------- Compiled with OpenMP support (max 48 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/ncc (130) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.460604439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.460604439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.606725360000000 Atomic positions (fractional): 1 Cl 0.50000000000000 0.00000000000000 0.55434212670208 35.453 2 Cl 0.00000000000000 0.50000000000000 0.94565787329792 35.453 3 Cl 0.00000000000000 0.50000000000000 0.44565787329792 35.453 4 Cl 0.50000000000000 0.00000000000000 0.05434212670208 35.453 5 Se 0.65767997500492 0.34232002499508 0.25000000000000 78.960 6 Se 0.15767997500492 0.15767997500492 0.25000000000000 78.960 7 Se 0.84232002499508 0.84232002499508 0.25000000000000 78.960 8 Se 0.34232002499508 0.65767997500492 0.25000000000000 78.960 9 Se 0.15767997500492 0.84232002499508 0.75000000000000 78.960 10 Se 0.65767997500492 0.65767997500492 0.75000000000000 78.960 11 Se 0.34232002499508 0.34232002499508 0.75000000000000 78.960 12 Se 0.84232002499508 0.15767997500492 0.75000000000000 78.960 13 Tl 0.36968852955173 0.66262808912463 0.60211804906258 204.383 14 Tl 0.83737191087537 0.86968852955173 0.60211804906258 204.383 15 Tl 0.16262808912463 0.13031147044827 0.60211804906258 204.383 16 Tl 0.86968852955173 0.83737191087537 0.89788195093742 204.383 17 Tl 0.13031147044827 0.16262808912463 0.89788195093742 204.383 18 Tl 0.63031147044827 0.33737191087537 0.60211804906258 204.383 19 Tl 0.66262808912463 0.36968852955173 0.89788195093742 204.383 20 Tl 0.33737191087537 0.63031147044827 0.89788195093742 204.383 21 Tl 0.16262808912463 0.86968852955173 0.10211804906258 204.383 22 Tl 0.83737191087537 0.13031147044827 0.10211804906258 204.383 23 Tl 0.86968852955173 0.16262808912463 0.39788195093742 204.383 24 Tl 0.36968852955173 0.33737191087537 0.10211804906258 204.383 25 Tl 0.63031147044827 0.66262808912463 0.10211804906258 204.383 26 Tl 0.33737191087537 0.36968852955173 0.39788195093742 204.383 27 Tl 0.66262808912463 0.63031147044827 0.39788195093742 204.383 28 Tl 0.13031147044827 0.83737191087537 0.39788195093742 204.383 29 Tl 0.50000000000000 0.00000000000000 0.80189754389751 204.383 30 Tl 0.00000000000000 0.50000000000000 0.69810245610249 204.383 31 Tl 0.00000000000000 0.50000000000000 0.19810245610249 204.383 32 Tl 0.50000000000000 0.00000000000000 0.30189754389751 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.921208879999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.921208879999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.606725360000000 Atomic positions (fractional): 1 Cl 0.25000000000000 0.00000000000000 0.55434212670208 35.453 > 1 2 Cl 0.75000000000000 0.00000000000000 0.55434212670208 35.453 > 1 3 Cl 0.25000000000000 0.50000000000000 0.55434212670208 35.453 > 1 4 Cl 0.75000000000000 0.50000000000000 0.55434212670208 35.453 > 1 5 Cl 0.00000000000000 0.25000000000000 0.94565787329792 35.453 > 5 6 Cl 0.50000000000000 0.25000000000000 0.94565787329792 35.453 > 5 7 Cl 0.00000000000000 0.75000000000000 0.94565787329792 35.453 > 5 8 Cl 0.50000000000000 0.75000000000000 0.94565787329792 35.453 > 5 9 Cl 0.00000000000000 0.25000000000000 0.44565787329792 35.453 > 9 10 Cl 0.50000000000000 0.25000000000000 0.44565787329792 35.453 > 9 11 Cl 0.00000000000000 0.75000000000000 0.44565787329792 35.453 > 9 12 Cl 0.50000000000000 0.75000000000000 0.44565787329792 35.453 > 9 13 Cl 0.25000000000000 0.00000000000000 0.05434212670208 35.453 > 13 14 Cl 0.75000000000000 0.00000000000000 0.05434212670208 35.453 > 13 15 Cl 0.25000000000000 0.50000000000000 0.05434212670208 35.453 > 13 16 Cl 0.75000000000000 0.50000000000000 0.05434212670208 35.453 > 13 17 Se 0.32883998750246 0.17116001249754 0.25000000000000 78.960 > 17 18 Se 0.82883998750246 0.17116001249754 0.25000000000000 78.960 > 17 19 Se 0.32883998750246 0.67116001249754 0.25000000000000 78.960 > 17 20 Se 0.82883998750246 0.67116001249754 0.25000000000000 78.960 > 17 21 Se 0.07883998750246 0.07883998750246 0.25000000000000 78.960 > 21 22 Se 0.57883998750246 0.07883998750246 0.25000000000000 78.960 > 21 23 Se 0.07883998750246 0.57883998750246 0.25000000000000 78.960 > 21 24 Se 0.57883998750246 0.57883998750246 0.25000000000000 78.960 > 21 25 Se 0.42116001249754 0.42116001249754 0.25000000000000 78.960 > 25 26 Se 0.92116001249754 0.42116001249754 0.25000000000000 78.960 > 25 27 Se 0.42116001249754 0.92116001249754 0.25000000000000 78.960 > 25 28 Se 0.92116001249754 0.92116001249754 0.25000000000000 78.960 > 25 29 Se 0.17116001249754 0.32883998750246 0.25000000000000 78.960 > 29 30 Se 0.67116001249754 0.32883998750246 0.25000000000000 78.960 > 29 31 Se 0.17116001249754 0.82883998750246 0.25000000000000 78.960 > 29 32 Se 0.67116001249754 0.82883998750246 0.25000000000000 78.960 > 29 33 Se 0.07883998750246 0.42116001249754 0.75000000000000 78.960 > 33 34 Se 0.57883998750246 0.42116001249754 0.75000000000000 78.960 > 33 35 Se 0.07883998750246 0.92116001249754 0.75000000000000 78.960 > 33 36 Se 0.57883998750246 0.92116001249754 0.75000000000000 78.960 > 33 37 Se 0.32883998750246 0.32883998750246 0.75000000000000 78.960 > 37 38 Se 0.82883998750246 0.32883998750246 0.75000000000000 78.960 > 37 39 Se 0.32883998750246 0.82883998750246 0.75000000000000 78.960 > 37 40 Se 0.82883998750246 0.82883998750246 0.75000000000000 78.960 > 37 41 Se 0.17116001249754 0.17116001249754 0.75000000000000 78.960 > 41 42 Se 0.67116001249754 0.17116001249754 0.75000000000000 78.960 > 41 43 Se 0.17116001249754 0.67116001249754 0.75000000000000 78.960 > 41 44 Se 0.67116001249754 0.67116001249754 0.75000000000000 78.960 > 41 45 Se 0.42116001249754 0.07883998750246 0.75000000000000 78.960 > 45 46 Se 0.92116001249754 0.07883998750246 0.75000000000000 78.960 > 45 47 Se 0.42116001249754 0.57883998750246 0.75000000000000 78.960 > 45 48 Se 0.92116001249754 0.57883998750246 0.75000000000000 78.960 > 45 49 Tl 0.18484426477586 0.33131404456232 0.60211804906258 204.383 > 49 50 Tl 0.68484426477586 0.33131404456232 0.60211804906258 204.383 > 49 51 Tl 0.18484426477586 0.83131404456232 0.60211804906258 204.383 > 49 52 Tl 0.68484426477586 0.83131404456232 0.60211804906258 204.383 > 49 53 Tl 0.41868595543768 0.43484426477586 0.60211804906258 204.383 > 53 54 Tl 0.91868595543768 0.43484426477586 0.60211804906258 204.383 > 53 55 Tl 0.41868595543768 0.93484426477586 0.60211804906258 204.383 > 53 56 Tl 0.91868595543768 0.93484426477586 0.60211804906258 204.383 > 53 57 Tl 0.08131404456232 0.06515573522414 0.60211804906258 204.383 > 57 58 Tl 0.58131404456232 0.06515573522414 0.60211804906258 204.383 > 57 59 Tl 0.08131404456232 0.56515573522414 0.60211804906258 204.383 > 57 60 Tl 0.58131404456232 0.56515573522414 0.60211804906258 204.383 > 57 61 Tl 0.43484426477586 0.41868595543768 0.89788195093742 204.383 > 61 62 Tl 0.93484426477586 0.41868595543768 0.89788195093742 204.383 > 61 63 Tl 0.43484426477586 0.91868595543768 0.89788195093742 204.383 > 61 64 Tl 0.93484426477586 0.91868595543768 0.89788195093742 204.383 > 61 65 Tl 0.06515573522414 0.08131404456232 0.89788195093742 204.383 > 65 66 Tl 0.56515573522414 0.08131404456232 0.89788195093742 204.383 > 65 67 Tl 0.06515573522414 0.58131404456232 0.89788195093742 204.383 > 65 68 Tl 0.56515573522414 0.58131404456232 0.89788195093742 204.383 > 65 69 Tl 0.31515573522414 0.16868595543768 0.60211804906258 204.383 > 69 70 Tl 0.81515573522414 0.16868595543768 0.60211804906258 204.383 > 69 71 Tl 0.31515573522414 0.66868595543768 0.60211804906258 204.383 > 69 72 Tl 0.81515573522414 0.66868595543768 0.60211804906258 204.383 > 69 73 Tl 0.33131404456232 0.18484426477586 0.89788195093742 204.383 > 73 74 Tl 0.83131404456232 0.18484426477586 0.89788195093742 204.383 > 73 75 Tl 0.33131404456232 0.68484426477586 0.89788195093742 204.383 > 73 76 Tl 0.83131404456232 0.68484426477586 0.89788195093742 204.383 > 73 77 Tl 0.16868595543768 0.31515573522414 0.89788195093742 204.383 > 77 78 Tl 0.66868595543768 0.31515573522414 0.89788195093742 204.383 > 77 79 Tl 0.16868595543768 0.81515573522414 0.89788195093742 204.383 > 77 80 Tl 0.66868595543768 0.81515573522414 0.89788195093742 204.383 > 77 81 Tl 0.08131404456232 0.43484426477586 0.10211804906258 204.383 > 81 82 Tl 0.58131404456232 0.43484426477586 0.10211804906258 204.383 > 81 83 Tl 0.08131404456232 0.93484426477586 0.10211804906258 204.383 > 81 84 Tl 0.58131404456232 0.93484426477586 0.10211804906258 204.383 > 81 85 Tl 0.41868595543768 0.06515573522414 0.10211804906258 204.383 > 85 86 Tl 0.91868595543768 0.06515573522414 0.10211804906258 204.383 > 85 87 Tl 0.41868595543768 0.56515573522414 0.10211804906258 204.383 > 85 88 Tl 0.91868595543768 0.56515573522414 0.10211804906258 204.383 > 85 89 Tl 0.43484426477586 0.08131404456232 0.39788195093742 204.383 > 89 90 Tl 0.93484426477586 0.08131404456232 0.39788195093742 204.383 > 89 91 Tl 0.43484426477586 0.58131404456232 0.39788195093742 204.383 > 89 92 Tl 0.93484426477586 0.58131404456232 0.39788195093742 204.383 > 89 93 Tl 0.18484426477586 0.16868595543768 0.10211804906258 204.383 > 93 94 Tl 0.68484426477586 0.16868595543768 0.10211804906258 204.383 > 93 95 Tl 0.18484426477586 0.66868595543768 0.10211804906258 204.383 > 93 96 Tl 0.68484426477586 0.66868595543768 0.10211804906258 204.383 > 93 97 Tl 0.31515573522414 0.33131404456232 0.10211804906258 204.383 > 97 98 Tl 0.81515573522414 0.33131404456232 0.10211804906258 204.383 > 97 99 Tl 0.31515573522414 0.83131404456232 0.10211804906258 204.383 > 97 100 Tl 0.81515573522414 0.83131404456232 0.10211804906258 204.383 > 97 101 Tl 0.16868595543768 0.18484426477586 0.39788195093742 204.383 > 101 102 Tl 0.66868595543768 0.18484426477586 0.39788195093742 204.383 > 101 103 Tl 0.16868595543768 0.68484426477586 0.39788195093742 204.383 > 101 104 Tl 0.66868595543768 0.68484426477586 0.39788195093742 204.383 > 101 105 Tl 0.33131404456232 0.31515573522414 0.39788195093742 204.383 > 105 106 Tl 0.83131404456232 0.31515573522414 0.39788195093742 204.383 > 105 107 Tl 0.33131404456232 0.81515573522414 0.39788195093742 204.383 > 105 108 Tl 0.83131404456232 0.81515573522414 0.39788195093742 204.383 > 105 109 Tl 0.06515573522414 0.41868595543768 0.39788195093742 204.383 > 109 110 Tl 0.56515573522414 0.41868595543768 0.39788195093742 204.383 > 109 111 Tl 0.06515573522414 0.91868595543768 0.39788195093742 204.383 > 109 112 Tl 0.56515573522414 0.91868595543768 0.39788195093742 204.383 > 109 113 Tl 0.25000000000000 0.00000000000000 0.80189754389751 204.383 > 113 114 Tl 0.75000000000000 0.00000000000000 0.80189754389751 204.383 > 113 115 Tl 0.25000000000000 0.50000000000000 0.80189754389751 204.383 > 113 116 Tl 0.75000000000000 0.50000000000000 0.80189754389751 204.383 > 113 117 Tl 0.00000000000000 0.25000000000000 0.69810245610249 204.383 > 117 118 Tl 0.50000000000000 0.25000000000000 0.69810245610249 204.383 > 117 119 Tl 0.00000000000000 0.75000000000000 0.69810245610249 204.383 > 117 120 Tl 0.50000000000000 0.75000000000000 0.69810245610249 204.383 > 117 121 Tl 0.00000000000000 0.25000000000000 0.19810245610249 204.383 > 121 122 Tl 0.50000000000000 0.25000000000000 0.19810245610249 204.383 > 121 123 Tl 0.00000000000000 0.75000000000000 0.19810245610249 204.383 > 121 124 Tl 0.50000000000000 0.75000000000000 0.19810245610249 204.383 > 121 125 Tl 0.25000000000000 0.00000000000000 0.30189754389751 204.383 > 125 126 Tl 0.75000000000000 0.00000000000000 0.30189754389751 204.383 > 125 127 Tl 0.25000000000000 0.50000000000000 0.30189754389751 204.383 > 125 128 Tl 0.75000000000000 0.50000000000000 0.30189754389751 204.383 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.4454348 0.0000000 0.0000000 0.0000000 14.4454348 0.0000000 0.0000000 0.0000000 36.3070223 -------------------------- Born effective charges -------------------------- 1 Cl -2.4429425 0.0944165 0.0000000 -0.0944165 -2.4429425 0.0000000 0.0000000 0.0000000 -2.5242637 2 Cl -2.4429425 -0.0944165 0.0000000 0.0944165 -2.4429425 0.0000000 0.0000000 0.0000000 -2.5242637 3 Cl -2.4429425 0.0944165 0.0000000 -0.0944165 -2.4429425 0.0000000 0.0000000 0.0000000 -2.5242637 4 Cl -2.4429425 -0.0944165 0.0000000 0.0944165 -2.4429425 0.0000000 0.0000000 0.0000000 -2.5242637 5 Se -4.3153159 0.6040137 -0.3512957 0.6040137 -4.3153159 -0.3512957 -0.9234976 -0.9234976 -1.8553978 6 Se -4.3153159 -0.6040137 0.3512957 -0.6040137 -4.3153159 -0.3512957 0.9234976 -0.9234976 -1.8553978 7 Se -4.3153159 -0.6040137 -0.3512957 -0.6040137 -4.3153159 0.3512957 -0.9234976 0.9234976 -1.8553978 8 Se -4.3153159 0.6040137 0.3512957 0.6040137 -4.3153159 0.3512957 0.9234976 0.9234976 -1.8553978 9 Se -4.3153159 0.6040137 0.3512957 0.6040137 -4.3153159 0.3512957 0.9234976 0.9234976 -1.8553978 10 Se -4.3153159 -0.6040137 -0.3512957 -0.6040137 -4.3153159 0.3512957 -0.9234976 0.9234976 -1.8553978 11 Se -4.3153159 -0.6040137 0.3512957 -0.6040137 -4.3153159 -0.3512957 0.9234976 -0.9234976 -1.8553978 12 Se -4.3153159 0.6040137 -0.3512957 0.6040137 -4.3153159 -0.3512957 -0.9234976 -0.9234976 -1.8553978 13 Tl 2.1704092 -0.2135572 -0.0776519 -0.0763627 2.1505837 -0.0731257 0.0121547 -0.0258952 1.1792765 14 Tl 2.1505837 0.0763627 0.0731257 0.2135572 2.1704092 -0.0776519 0.0258952 0.0121547 1.1792765 15 Tl 2.1505837 0.0763627 -0.0731257 0.2135572 2.1704092 0.0776519 -0.0258952 -0.0121547 1.1792765 16 Tl 2.1704092 0.2135572 0.0776519 0.0763627 2.1505837 -0.0731257 -0.0121547 -0.0258952 1.1792765 17 Tl 2.1704092 0.2135572 -0.0776519 0.0763627 2.1505837 0.0731257 0.0121547 0.0258952 1.1792765 18 Tl 2.1704092 -0.2135572 0.0776519 -0.0763627 2.1505837 0.0731257 -0.0121547 0.0258952 1.1792765 19 Tl 2.1505837 -0.0763627 0.0731257 -0.2135572 2.1704092 0.0776519 0.0258952 -0.0121547 1.1792765 20 Tl 2.1505837 -0.0763627 -0.0731257 -0.2135572 2.1704092 -0.0776519 -0.0258952 0.0121547 1.1792765 21 Tl 2.1505837 -0.0763627 -0.0731257 -0.2135572 2.1704092 -0.0776519 -0.0258952 0.0121547 1.1792765 22 Tl 2.1505837 -0.0763627 0.0731257 -0.2135572 2.1704092 0.0776519 0.0258952 -0.0121547 1.1792765 23 Tl 2.1704092 -0.2135572 0.0776519 -0.0763627 2.1505837 0.0731257 -0.0121547 0.0258952 1.1792765 24 Tl 2.1704092 0.2135572 -0.0776519 0.0763627 2.1505837 0.0731257 0.0121547 0.0258952 1.1792765 25 Tl 2.1704092 0.2135572 0.0776519 0.0763627 2.1505837 -0.0731257 -0.0121547 -0.0258952 1.1792765 26 Tl 2.1505837 0.0763627 -0.0731257 0.2135572 2.1704092 0.0776519 -0.0258952 -0.0121547 1.1792765 27 Tl 2.1505837 0.0763627 0.0731257 0.2135572 2.1704092 -0.0776519 0.0258952 0.0121547 1.1792765 28 Tl 2.1704092 -0.2135572 -0.0776519 -0.0763627 2.1505837 -0.0731257 0.0121547 -0.0258952 1.1792765 29 Tl 2.4315885 -0.1024725 0.0000000 0.1024725 2.4315885 0.0000000 0.0000000 0.0000000 1.5179535 30 Tl 2.4315885 0.1024725 0.0000000 -0.1024725 2.4315885 0.0000000 0.0000000 0.0000000 1.5179535 31 Tl 2.4315885 -0.1024725 0.0000000 0.1024725 2.4315885 0.0000000 0.0000000 0.0000000 1.5179535 32 Tl 2.4315885 0.1024725 0.0000000 -0.1024725 2.4315885 0.0000000 0.0000000 0.0000000 1.5179535 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 303, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 30 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 0.505 ( -0.000 0.000 -0.000) 0.000 0.505 ( 0.000 0.000 0.000) 0.000 0.718 ( 0.000 0.000 -0.000) 0.000 0.718 ( 0.000 0.000 -0.000) 0.000 0.772 ( 0.000 0.000 0.000) 0.000 0.772 ( 0.000 -0.000 -0.000) 0.000 0.848 ( 0.000 0.000 0.000) 0.000 0.864 ( 0.000 0.000 -0.000) 0.000 0.939 ( 0.000 -0.000 -0.000) 0.000 0.940 ( 0.000 0.000 0.000) 0.000 0.960 ( -0.000 0.000 0.000) 0.000 0.960 ( -0.000 0.000 0.000) 0.000 0.964 ( 0.000 -0.000 0.000) 0.000 0.964 ( 0.000 -0.000 0.000) 0.000 0.988 ( -0.000 0.000 0.000) 0.000 1.013 ( -0.000 0.000 0.000) 0.000 1.013 ( -0.000 0.000 -0.000) 0.000 1.052 ( 0.000 0.000 -0.000) 0.000 1.054 ( 0.000 0.000 -0.000) 0.000 1.068 ( 0.000 0.000 0.000) 0.000 1.068 ( 0.000 -0.000 0.000) 0.000 1.095 ( -0.000 0.000 0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.156 ( -0.000 0.000 0.000) 0.000 1.156 ( -0.000 0.000 0.000) 0.000 1.205 ( 0.000 -0.000 0.000) 0.000 1.235 ( 0.000 -0.000 0.000) 0.000 1.251 ( 0.000 -0.000 -0.000) 0.000 1.274 ( -0.000 0.000 -0.000) 0.000 1.274 ( -0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 -0.000) 0.000 1.374 ( 0.000 0.000 -0.000) 0.000 1.374 ( 0.000 -0.000 -0.000) 0.000 1.376 ( -0.000 -0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 -0.000 -0.000) 0.000 1.410 ( 0.000 -0.000 0.000) 0.000 1.479 ( 0.000 -0.000 -0.000) 0.000 1.556 ( -0.000 0.000 0.000) 0.000 1.556 ( 0.000 -0.000 0.000) 0.000 1.560 ( -0.000 0.000 0.000) 0.000 1.561 ( 0.000 -0.000 0.000) 0.000 1.582 ( 0.000 0.000 0.000) 0.000 1.582 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 -0.000 0.000) 0.000 1.695 ( 0.000 0.000 -0.000) 0.000 1.930 ( -0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 -0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 0.000 0.000) 0.000 2.072 ( 0.000 0.000 -0.000) 0.000 2.072 ( 0.000 -0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.155 ( -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 2.232 ( 0.000 0.000 0.000) 0.000 2.232 ( 0.000 0.000 0.000) 0.000 2.253 ( -0.000 0.000 0.000) 0.000 2.393 ( 0.000 -0.000 -0.000) 0.000 2.689 ( 0.000 -0.000 -0.000) 0.000 2.704 ( 0.000 0.000 0.000) 0.000 2.704 ( 0.000 0.000 0.000) 0.000 2.782 ( -0.000 0.000 0.000) 0.000 2.788 ( 0.000 -0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.890 ( -0.000 0.000 0.000) 0.000 2.893 ( -0.000 0.000 0.000) 0.000 2.909 ( 0.000 -0.000 0.000) 0.000 2.909 ( 0.000 0.000 0.000) 0.000 2.978 ( -0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 -0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.256 ( 0.000 -0.000 -0.000) 0.000 3.263 ( -0.000 0.000 0.000) 0.000 3.263 ( 0.000 0.000 0.000) 0.000 3.337 ( -0.000 0.000 -0.000) 0.000 3.498 ( -0.000 0.000 0.000) 0.000 3.498 ( 0.000 0.000 -0.000) 0.000 3.572 ( 0.000 0.000 0.000) 0.000 3.572 ( -0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 -0.000) 0.000 3.629 ( -0.000 0.000 0.000) 0.000 3.756 ( -0.000 0.000 0.000) 0.000 3.756 ( -0.000 0.000 0.000) 0.000 3.799 ( 0.000 -0.000 0.000) 0.000 3.978 ( -0.000 0.000 0.000) 0.000 3.989 ( 0.000 0.000 0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.210 ( -0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.199 ( 10.547 0.000 0.000) 10.547 0.258 ( 12.779 0.000 0.000) 12.779 0.450 ( 21.964 0.000 0.000) 21.964 0.589 ( 6.972 0.000 0.000) 6.972 0.608 ( 8.253 0.000 0.000) 8.253 0.721 ( -0.113 0.000 0.000) 0.113 0.722 ( -3.316 0.000 0.000) 3.316 0.750 ( 2.997 0.000 0.000) 2.997 0.800 ( 1.986 0.000 0.000) 1.986 0.817 ( -2.507 0.000 0.000) 2.507 0.867 ( 0.596 0.000 0.000) 0.596 0.891 ( -4.548 0.000 0.000) 4.548 0.925 ( -1.011 0.000 0.000) 1.011 0.939 ( -1.717 0.000 0.000) 1.717 0.943 ( -0.829 0.000 0.000) 0.829 0.963 ( -0.133 0.000 0.000) 0.133 0.966 ( 1.179 0.000 0.000) 1.179 0.985 ( -1.753 0.000 0.000) 1.753 0.991 ( 0.628 0.000 0.000) 0.628 1.013 ( -0.590 0.000 0.000) 0.590 1.067 ( 1.637 0.000 0.000) 1.637 1.069 ( -0.787 0.000 0.000) 0.787 1.070 ( 1.445 0.000 0.000) 1.445 1.121 ( 3.044 0.000 0.000) 3.044 1.138 ( 0.645 0.000 0.000) 0.645 1.181 ( 2.461 0.000 0.000) 2.461 1.189 ( -3.560 0.000 0.000) 3.560 1.196 ( 3.061 0.000 0.000) 3.061 1.198 ( 4.740 0.000 0.000) 4.740 1.229 ( 1.723 0.000 0.000) 1.723 1.257 ( -1.934 0.000 0.000) 1.934 1.268 ( 6.102 0.000 0.000) 6.102 1.304 ( -1.104 0.000 0.000) 1.104 1.319 ( 3.304 0.000 0.000) 3.304 1.336 ( -0.769 0.000 0.000) 0.769 1.387 ( 1.119 0.000 0.000) 1.119 1.416 ( 2.781 0.000 0.000) 2.781 1.418 ( 2.466 0.000 0.000) 2.466 1.456 ( -4.687 0.000 0.000) 4.687 1.460 ( 3.491 0.000 0.000) 3.491 1.466 ( 3.340 0.000 0.000) 3.340 1.508 ( 1.703 0.000 0.000) 1.703 1.540 ( -2.272 0.000 0.000) 2.272 1.548 ( -1.351 0.000 0.000) 1.351 1.570 ( -0.950 0.000 0.000) 0.950 1.590 ( 0.584 0.000 0.000) 0.584 1.632 ( -3.767 0.000 0.000) 3.767 1.655 ( 3.357 0.000 0.000) 3.357 1.691 ( -0.219 0.000 0.000) 0.219 1.873 ( -4.976 0.000 0.000) 4.976 1.943 ( -3.935 0.000 0.000) 3.935 1.957 ( -3.889 0.000 0.000) 3.889 1.963 ( -0.921 0.000 0.000) 0.921 1.987 ( 0.865 0.000 0.000) 0.865 2.020 ( -2.567 0.000 0.000) 2.567 2.076 ( -0.705 0.000 0.000) 0.705 2.083 ( 0.349 0.000 0.000) 0.349 2.093 ( -1.587 0.000 0.000) 1.587 2.106 ( -2.580 0.000 0.000) 2.580 2.233 ( 6.551 0.000 0.000) 6.551 2.300 ( -3.475 0.000 0.000) 3.475 2.310 ( 5.808 0.000 0.000) 5.808 2.395 ( 10.730 0.000 0.000) 10.730 2.401 ( 12.013 0.000 0.000) 12.013 2.468 ( 5.643 0.000 0.000) 5.643 2.681 ( -1.009 0.000 0.000) 1.009 2.715 ( -6.483 0.000 0.000) 6.483 2.751 ( 4.805 0.000 0.000) 4.805 2.763 ( -2.714 0.000 0.000) 2.714 2.834 ( -1.102 0.000 0.000) 1.102 2.845 ( -0.195 0.000 0.000) 0.195 2.897 ( 0.257 0.000 0.000) 0.257 2.932 ( 1.632 0.000 0.000) 1.632 2.962 ( -1.325 0.000 0.000) 1.325 3.004 ( 5.335 0.000 0.000) 5.335 3.176 ( 0.539 0.000 0.000) 0.539 3.178 ( -0.603 0.000 0.000) 0.603 3.224 ( -1.870 0.000 0.000) 1.870 3.247 ( -0.479 0.000 0.000) 0.479 3.296 ( 2.516 0.000 0.000) 2.516 3.366 ( 2.543 0.000 0.000) 2.543 3.436 ( -7.125 0.000 0.000) 7.125 3.472 ( 1.008 0.000 0.000) 1.008 3.541 ( -0.768 0.000 0.000) 0.768 3.570 ( -0.060 0.000 0.000) 0.060 3.584 ( -4.180 0.000 0.000) 4.180 3.639 ( 0.972 0.000 0.000) 0.972 3.749 ( -0.359 0.000 0.000) 0.359 3.768 ( -2.810 0.000 0.000) 2.810 3.796 ( 3.660 0.000 0.000) 3.660 3.967 ( -1.276 0.000 0.000) 1.276 4.037 ( 3.486 0.000 0.000) 3.486 4.147 ( -0.111 0.000 0.000) 0.111 4.170 ( 1.687 0.000 0.000) 1.687 4.208 ( -0.043 0.000 0.000) 0.043 4.248 ( 1.621 0.000 0.000) 1.621 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 10.381 0.000 0.000) 10.381 0.489 ( 10.338 0.000 0.000) 10.338 0.671 ( -1.746 0.000 0.000) 1.746 0.680 ( -1.661 0.000 0.000) 1.661 0.724 ( -3.440 0.000 0.000) 3.440 0.729 ( 6.627 0.000 0.000) 6.627 0.784 ( 3.073 0.000 0.000) 3.073 0.799 ( -1.626 0.000 0.000) 1.626 0.819 ( 3.524 0.000 0.000) 3.524 0.839 ( 4.594 0.000 0.000) 4.594 0.870 ( 0.174 0.000 0.000) 0.174 0.873 ( 12.396 0.000 0.000) 12.396 0.905 ( -1.690 0.000 0.000) 1.690 0.917 ( -1.114 0.000 0.000) 1.114 0.922 ( 1.106 0.000 0.000) 1.106 0.948 ( -0.390 0.000 0.000) 0.390 0.958 ( -0.709 0.000 0.000) 0.709 0.994 ( 1.163 0.000 0.000) 1.163 1.003 ( 0.362 0.000 0.000) 0.362 1.026 ( -4.152 0.000 0.000) 4.152 1.043 ( 0.018 0.000 0.000) 0.018 1.086 ( -1.200 0.000 0.000) 1.200 1.104 ( 1.847 0.000 0.000) 1.847 1.105 ( 2.086 0.000 0.000) 2.086 1.156 ( 2.777 0.000 0.000) 2.777 1.179 ( -1.835 0.000 0.000) 1.835 1.194 ( -4.288 0.000 0.000) 4.288 1.206 ( 2.641 0.000 0.000) 2.641 1.240 ( 2.952 0.000 0.000) 2.952 1.244 ( 0.577 0.000 0.000) 0.577 1.290 ( -0.303 0.000 0.000) 0.303 1.345 ( 3.725 0.000 0.000) 3.725 1.360 ( 2.682 0.000 0.000) 2.682 1.375 ( 4.692 0.000 0.000) 4.692 1.382 ( -2.603 0.000 0.000) 2.603 1.406 ( 5.055 0.000 0.000) 5.055 1.421 ( 2.415 0.000 0.000) 2.415 1.447 ( -4.202 0.000 0.000) 4.202 1.478 ( 2.824 0.000 0.000) 2.824 1.482 ( -2.723 0.000 0.000) 2.723 1.494 ( -4.937 0.000 0.000) 4.937 1.498 ( 4.744 0.000 0.000) 4.744 1.533 ( 4.132 0.000 0.000) 4.132 1.552 ( -0.891 0.000 0.000) 0.891 1.557 ( 3.686 0.000 0.000) 3.686 1.586 ( -0.963 0.000 0.000) 0.963 1.609 ( 0.778 0.000 0.000) 0.778 1.653 ( -2.348 0.000 0.000) 2.348 1.679 ( -2.018 0.000 0.000) 2.018 1.772 ( -5.330 0.000 0.000) 5.330 1.872 ( -4.128 0.000 0.000) 4.128 1.875 ( -3.259 0.000 0.000) 3.259 1.982 ( 3.851 0.000 0.000) 3.851 1.990 ( -0.676 0.000 0.000) 0.676 1.996 ( -0.198 0.000 0.000) 0.198 2.056 ( -1.170 0.000 0.000) 1.170 2.057 ( -1.679 0.000 0.000) 1.679 2.078 ( -0.509 0.000 0.000) 0.509 2.082 ( -0.289 0.000 0.000) 0.289 2.210 ( -5.702 0.000 0.000) 5.702 2.382 ( 7.913 0.000 0.000) 7.913 2.427 ( 5.288 0.000 0.000) 5.288 2.576 ( -0.088 0.000 0.000) 0.088 2.585 ( 7.439 0.000 0.000) 7.439 2.588 ( -0.747 0.000 0.000) 0.747 2.589 ( 3.430 0.000 0.000) 3.430 2.651 ( -1.424 0.000 0.000) 1.424 2.699 ( -1.680 0.000 0.000) 1.680 2.852 ( 1.655 0.000 0.000) 1.655 2.852 ( 2.577 0.000 0.000) 2.577 2.888 ( 8.320 0.000 0.000) 8.320 2.897 ( -0.504 0.000 0.000) 0.504 2.942 ( -0.340 0.000 0.000) 0.340 2.953 ( 0.334 0.000 0.000) 0.334 3.097 ( 4.127 0.000 0.000) 4.127 3.146 ( -2.916 0.000 0.000) 2.916 3.178 ( -0.260 0.000 0.000) 0.260 3.192 ( -1.224 0.000 0.000) 1.224 3.230 ( -2.674 0.000 0.000) 2.674 3.277 ( -7.250 0.000 0.000) 7.250 3.371 ( 4.918 0.000 0.000) 4.918 3.447 ( 5.299 0.000 0.000) 5.299 3.473 ( -0.936 0.000 0.000) 0.936 3.499 ( -3.512 0.000 0.000) 3.512 3.538 ( -0.134 0.000 0.000) 0.134 3.560 ( -1.777 0.000 0.000) 1.777 3.685 ( 4.399 0.000 0.000) 4.399 3.716 ( -1.395 0.000 0.000) 1.395 3.742 ( -0.595 0.000 0.000) 0.595 3.880 ( 4.581 0.000 0.000) 4.581 3.920 ( -3.829 0.000 0.000) 3.829 4.060 ( -2.240 0.000 0.000) 2.240 4.162 ( 2.065 0.000 0.000) 2.065 4.209 ( 0.029 0.000 0.000) 0.029 4.210 ( 2.211 0.000 0.000) 2.211 4.267 ( 0.064 0.000 0.000) 0.064 ======================= Grid point 3 (4/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( -8.485 0.000 0.000) 8.485 0.597 ( 8.485 0.000 0.000) 8.485 0.642 ( -3.039 0.000 0.000) 3.039 0.642 ( 3.039 0.000 0.000) 3.039 0.680 ( -4.935 0.000 0.000) 4.935 0.680 ( 4.935 0.000 0.000) 4.935 0.834 ( -3.383 0.000 0.000) 3.383 0.834 ( 3.383 0.000 0.000) 3.383 0.866 ( -1.224 0.000 0.000) 1.224 0.866 ( 1.224 0.000 0.000) 1.224 0.873 ( -1.753 0.000 0.000) 1.753 0.873 ( 1.753 0.000 0.000) 1.753 0.924 ( -2.529 0.000 0.000) 2.529 0.924 ( 2.529 0.000 0.000) 2.529 0.948 ( -0.238 0.000 0.000) 0.238 0.948 ( 0.238 0.000 0.000) 0.238 0.987 ( -4.297 0.000 0.000) 4.297 0.987 ( 4.297 0.000 0.000) 4.297 1.004 ( -0.260 0.000 0.000) 0.260 1.004 ( 0.260 0.000 0.000) 0.260 1.106 ( -3.773 0.000 0.000) 3.773 1.106 ( 3.773 0.000 0.000) 3.773 1.114 ( -2.811 0.000 0.000) 2.811 1.114 ( 2.811 0.000 0.000) 2.811 1.143 ( -1.747 0.000 0.000) 1.747 1.143 ( 1.747 0.000 0.000) 1.747 1.216 ( -2.550 0.000 0.000) 2.550 1.216 ( 2.550 0.000 0.000) 2.550 1.277 ( -0.085 0.000 0.000) 0.085 1.277 ( 0.085 0.000 0.000) 0.085 1.321 ( -7.778 0.000 0.000) 7.778 1.321 ( 7.778 0.000 0.000) 7.778 1.381 ( -0.462 0.000 0.000) 0.462 1.381 ( 0.463 0.000 0.000) 0.463 1.392 ( -0.406 0.000 0.000) 0.406 1.392 ( 0.406 0.000 0.000) 0.406 1.427 ( -1.560 0.000 0.000) 1.560 1.427 ( 1.560 0.000 0.000) 1.560 1.471 ( -0.559 0.000 0.000) 0.559 1.471 ( 0.559 0.000 0.000) 0.559 1.527 ( -1.890 0.000 0.000) 1.890 1.527 ( 1.890 0.000 0.000) 1.890 1.558 ( -1.913 0.000 0.000) 1.913 1.558 ( 1.913 0.000 0.000) 1.913 1.615 ( -1.330 0.000 0.000) 1.330 1.615 ( 1.330 0.000 0.000) 1.330 1.632 ( -2.440 0.000 0.000) 2.440 1.632 ( 2.440 0.000 0.000) 2.440 1.653 ( -6.714 0.000 0.000) 6.714 1.653 ( 6.714 0.000 0.000) 6.714 1.829 ( -0.524 0.000 0.000) 0.524 1.829 ( 0.524 0.000 0.000) 0.524 1.987 ( -0.304 0.000 0.000) 0.304 1.987 ( 0.304 0.000 0.000) 0.304 2.041 ( -0.137 0.000 0.000) 0.137 2.041 ( 0.137 0.000 0.000) 0.137 2.076 ( -0.218 0.000 0.000) 0.218 2.076 ( 0.218 0.000 0.000) 0.218 2.089 ( -6.192 0.000 0.000) 6.192 2.089 ( 6.192 0.000 0.000) 6.192 2.500 ( -2.896 0.000 0.000) 2.896 2.500 ( 2.896 0.000 0.000) 2.896 2.525 ( -6.333 0.000 0.000) 6.333 2.525 ( 6.333 0.000 0.000) 6.333 2.639 ( -0.738 0.000 0.000) 0.738 2.639 ( 0.738 0.000 0.000) 0.738 2.681 ( -2.480 0.000 0.000) 2.480 2.681 ( 2.480 0.000 0.000) 2.480 2.876 ( -1.352 0.000 0.000) 1.352 2.876 ( 1.352 0.000 0.000) 1.352 2.948 ( -0.602 0.000 0.000) 0.602 2.948 ( 0.602 0.000 0.000) 0.602 2.958 ( -4.449 0.000 0.000) 4.449 2.958 ( 4.449 0.000 0.000) 4.449 3.134 ( -4.482 0.000 0.000) 4.482 3.134 ( 4.483 0.000 0.000) 4.483 3.177 ( -3.244 0.000 0.000) 3.244 3.177 ( -0.142 0.000 0.000) 0.142 3.177 ( 0.142 0.000 0.000) 0.142 3.177 ( 3.244 0.000 0.000) 3.244 3.453 ( -1.154 0.000 0.000) 1.154 3.453 ( 1.154 0.000 0.000) 1.154 3.489 ( -4.152 0.000 0.000) 4.152 3.489 ( 4.152 0.000 0.000) 4.152 3.522 ( -1.927 0.000 0.000) 1.927 3.522 ( 1.927 0.000 0.000) 1.927 3.722 ( -1.215 0.000 0.000) 1.215 3.722 ( 1.215 0.000 0.000) 1.215 3.811 ( -7.034 0.000 0.000) 7.034 3.811 ( 7.034 0.000 0.000) 7.034 3.977 ( -5.167 0.000 0.000) 5.167 3.977 ( 5.167 0.000 0.000) 5.167 4.200 ( -1.234 0.000 0.000) 1.234 4.200 ( 1.234 0.000 0.000) 1.234 4.250 ( -1.647 0.000 0.000) 1.647 4.250 ( 1.647 0.000 0.000) 1.647 ======================= Grid point 8 (5/30) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( 6.997 6.997 0.000) 9.895 0.314 ( 7.183 7.183 0.000) 10.158 0.595 ( 2.648 2.648 0.000) 3.745 0.638 ( 14.437 14.437 0.000) 20.417 0.693 ( -2.329 -2.329 0.000) 3.294 0.722 ( 6.143 6.143 0.000) 8.687 0.745 ( 2.922 2.922 0.000) 4.133 0.750 ( 0.467 0.467 0.000) 0.661 0.812 ( -2.475 -2.475 0.000) 3.500 0.819 ( 0.972 0.972 0.000) 1.375 0.828 ( 1.144 1.144 0.000) 1.618 0.868 ( -2.595 -2.595 0.000) 3.670 0.887 ( -2.689 -2.689 0.000) 3.802 0.916 ( -0.152 -0.152 0.000) 0.215 0.945 ( -0.485 -0.485 0.000) 0.686 0.946 ( -0.476 -0.476 0.000) 0.673 0.973 ( -0.885 -0.885 0.000) 1.251 0.988 ( -0.780 -0.780 0.000) 1.104 1.012 ( 2.749 2.749 0.000) 3.888 1.042 ( 0.521 0.521 0.000) 0.737 1.064 ( 0.660 0.660 0.000) 0.934 1.067 ( -0.420 -0.420 0.000) 0.594 1.089 ( 1.056 1.056 0.000) 1.494 1.100 ( -2.832 -2.832 0.000) 4.005 1.148 ( -0.894 -0.894 0.000) 1.265 1.172 ( 2.024 2.024 0.000) 2.862 1.174 ( 0.822 0.822 0.000) 1.163 1.218 ( -0.699 -0.699 0.000) 0.988 1.251 ( -0.026 -0.026 0.000) 0.036 1.264 ( 4.239 4.239 0.000) 5.995 1.268 ( 2.019 2.019 0.000) 2.855 1.271 ( 2.189 2.189 0.000) 3.096 1.298 ( 0.324 0.324 0.000) 0.459 1.344 ( 2.628 2.628 0.000) 3.717 1.348 ( 0.126 0.126 0.000) 0.178 1.390 ( 1.192 1.192 0.000) 1.686 1.419 ( -3.119 -3.119 0.000) 4.411 1.437 ( 0.678 0.678 0.000) 0.959 1.443 ( 1.816 1.816 0.000) 2.569 1.486 ( 3.991 3.991 0.000) 5.644 1.502 ( 2.302 2.302 0.000) 3.255 1.507 ( -1.525 -1.525 0.000) 2.157 1.517 ( -1.933 -1.933 0.000) 2.733 1.526 ( 1.718 1.718 0.000) 2.430 1.588 ( -3.149 -3.149 0.000) 4.454 1.598 ( 0.167 0.167 0.000) 0.236 1.619 ( 1.108 1.108 0.000) 1.567 1.660 ( -2.245 -2.245 0.000) 3.174 1.682 ( 1.782 1.782 0.000) 2.520 1.869 ( -1.112 -1.112 0.000) 1.572 1.887 ( -3.121 -3.121 0.000) 4.413 1.912 ( -2.560 -2.560 0.000) 3.620 1.929 ( -2.729 -2.729 0.000) 3.859 2.003 ( -1.215 -1.215 0.000) 1.719 2.004 ( 0.078 0.078 0.000) 0.111 2.044 ( -1.746 -1.746 0.000) 2.469 2.068 ( -0.813 -0.813 0.000) 1.150 2.125 ( 1.156 1.156 0.000) 1.634 2.138 ( 1.260 1.260 0.000) 1.781 2.233 ( 2.718 2.718 0.000) 3.844 2.293 ( -2.127 -2.127 0.000) 3.008 2.393 ( 3.691 3.691 0.000) 5.220 2.460 ( 8.607 8.607 0.000) 12.172 2.470 ( 6.414 6.414 0.000) 9.070 2.564 ( 6.664 6.664 0.000) 9.425 2.649 ( -5.742 -5.742 0.000) 8.121 2.665 ( -1.847 -1.847 0.000) 2.611 2.723 ( -3.793 -3.793 0.000) 5.365 2.777 ( 3.698 3.698 0.000) 5.230 2.819 ( -0.237 -0.237 0.000) 0.335 2.869 ( 1.207 1.207 0.000) 1.707 2.900 ( 0.277 0.277 0.000) 0.392 2.938 ( 1.287 1.287 0.000) 1.819 2.948 ( -1.113 -1.113 0.000) 1.574 3.057 ( 3.571 3.571 0.000) 5.050 3.167 ( -0.100 -0.100 0.000) 0.141 3.193 ( -0.475 -0.475 0.000) 0.672 3.202 ( -2.090 -2.090 0.000) 2.956 3.240 ( 0.349 0.349 0.000) 0.493 3.309 ( 1.626 1.626 0.000) 2.300 3.379 ( 1.316 1.316 0.000) 1.862 3.399 ( -5.109 -5.109 0.000) 7.225 3.432 ( -1.536 -1.536 0.000) 2.172 3.514 ( -5.083 -5.083 0.000) 7.188 3.541 ( -1.565 -1.565 0.000) 2.213 3.570 ( 1.369 1.369 0.000) 1.937 3.673 ( 1.973 1.973 0.000) 2.790 3.741 ( -2.365 -2.365 0.000) 3.345 3.783 ( 1.019 1.019 0.000) 1.442 3.796 ( 2.017 2.017 0.000) 2.852 3.872 ( -2.984 -2.984 0.000) 4.220 4.070 ( 2.303 2.303 0.000) 3.256 4.145 ( -0.072 -0.072 0.000) 0.102 4.198 ( -0.512 -0.512 0.000) 0.724 4.266 ( 3.794 3.794 0.000) 5.365 4.283 ( 2.611 2.611 0.000) 3.693 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 9.153 3.321 0.000) 9.737 0.495 ( 9.746 1.043 0.000) 9.801 0.655 ( -1.281 -1.443 0.000) 1.929 0.670 ( 3.883 -1.682 0.000) 4.232 0.706 ( -1.884 0.919 0.000) 2.096 0.747 ( -3.837 0.541 0.000) 3.875 0.787 ( -4.618 -0.326 0.000) 4.629 0.797 ( 2.422 -2.071 0.000) 3.187 0.800 ( -0.422 -1.370 0.000) 1.434 0.858 ( 1.189 -0.039 0.000) 1.190 0.868 ( 2.533 -0.456 0.000) 2.574 0.880 ( 2.870 1.794 0.000) 3.385 0.903 ( -1.381 0.467 0.000) 1.458 0.911 ( -0.526 0.455 0.000) 0.696 0.934 ( 2.487 0.662 0.000) 2.574 0.967 ( 0.227 1.336 0.000) 1.355 0.972 ( 5.363 1.674 0.000) 5.618 0.985 ( 1.155 0.144 0.000) 1.164 1.019 ( 1.540 -4.426 0.000) 4.686 1.055 ( 1.525 2.017 0.000) 2.528 1.063 ( 1.334 4.692 0.000) 4.878 1.078 ( 0.076 2.367 0.000) 2.368 1.085 ( 1.657 -1.370 0.000) 2.151 1.107 ( 0.968 0.006 0.000) 0.968 1.133 ( -0.143 0.786 0.000) 0.798 1.180 ( -3.855 -1.636 0.000) 4.188 1.181 ( -1.387 -0.155 0.000) 1.395 1.212 ( 0.473 -1.794 0.000) 1.855 1.236 ( 2.215 -0.476 0.000) 2.266 1.275 ( 0.017 2.031 0.000) 2.031 1.298 ( -0.166 2.042 0.000) 2.049 1.343 ( 2.630 -0.196 0.000) 2.637 1.353 ( 0.445 -1.765 0.000) 1.820 1.369 ( 2.534 -1.513 0.000) 2.951 1.378 ( 1.258 0.157 0.000) 1.268 1.404 ( 2.867 0.539 0.000) 2.917 1.436 ( 1.649 -1.219 0.000) 2.051 1.445 ( -0.381 1.087 0.000) 1.152 1.452 ( -3.144 -2.347 0.000) 3.923 1.466 ( 0.735 1.611 0.000) 1.771 1.505 ( -0.069 -0.099 0.000) 0.121 1.515 ( 1.661 -0.480 0.000) 1.730 1.550 ( -4.146 1.828 0.000) 4.531 1.559 ( 2.307 2.403 0.000) 3.331 1.584 ( 4.781 2.740 0.000) 5.511 1.588 ( 2.177 -1.048 0.000) 2.416 1.611 ( -2.210 -2.124 0.000) 3.065 1.636 ( -0.927 0.078 0.000) 0.930 1.669 ( -2.898 0.510 0.000) 2.943 1.797 ( -4.267 1.495 0.000) 4.522 1.864 ( -1.425 -0.713 0.000) 1.593 1.866 ( -3.034 -0.676 0.000) 3.109 1.904 ( 1.242 -4.818 0.000) 4.975 1.988 ( -1.827 -0.586 0.000) 1.918 2.006 ( -0.349 -1.911 0.000) 1.943 2.013 ( 2.111 0.875 0.000) 2.285 2.047 ( -1.066 -0.582 0.000) 1.214 2.144 ( 0.478 3.876 0.000) 3.905 2.145 ( -0.256 3.114 0.000) 3.124 2.216 ( -5.043 0.205 0.000) 5.047 2.329 ( 5.735 -3.465 0.000) 6.700 2.435 ( 1.037 -0.426 0.000) 1.121 2.506 ( -4.279 -5.849 0.000) 7.247 2.569 ( -5.022 -3.815 0.000) 6.307 2.623 ( 4.710 2.710 0.000) 5.434 2.665 ( 5.052 2.217 0.000) 5.517 2.673 ( 1.175 0.514 0.000) 1.282 2.673 ( 3.640 6.262 0.000) 7.244 2.836 ( 2.553 -0.214 0.000) 2.562 2.888 ( 0.763 1.786 0.000) 1.942 2.894 ( 4.213 0.794 0.000) 4.288 2.905 ( 1.331 0.245 0.000) 1.353 2.935 ( 1.652 -0.290 0.000) 1.678 2.963 ( 0.844 1.052 0.000) 1.348 3.114 ( 2.677 1.233 0.000) 2.947 3.142 ( -3.558 -0.769 0.000) 3.640 3.173 ( -0.230 -0.713 0.000) 0.749 3.174 ( -0.930 -1.794 0.000) 2.021 3.226 ( -2.636 -0.494 0.000) 2.682 3.271 ( -6.190 -0.813 0.000) 6.243 3.388 ( 5.398 2.015 0.000) 5.762 3.411 ( -1.307 -4.404 0.000) 4.594 3.416 ( -0.420 -3.003 0.000) 3.032 3.433 ( 0.984 -3.946 0.000) 4.067 3.516 ( -1.349 -3.603 0.000) 3.847 3.577 ( -1.001 2.441 0.000) 2.638 3.704 ( 0.897 1.581 0.000) 1.818 3.704 ( -0.895 -1.328 0.000) 1.601 3.787 ( 0.870 2.097 0.000) 2.270 3.843 ( -0.944 -4.225 0.000) 4.329 3.871 ( 4.472 0.246 0.000) 4.478 4.068 ( -3.067 0.525 0.000) 3.112 4.162 ( 1.711 0.571 0.000) 1.804 4.193 ( -0.116 -0.719 0.000) 0.728 4.312 ( 1.514 6.190 0.000) 6.373 4.326 ( 1.349 4.276 0.000) 4.484 ======================= Grid point 10 (7/30) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -6.900 1.498 0.000) 7.060 0.613 ( 6.900 1.497 0.000) 7.060 0.664 ( -4.568 1.257 0.000) 4.738 0.664 ( 4.566 1.258 0.000) 4.736 0.666 ( -2.245 -0.618 0.000) 2.329 0.666 ( 2.248 -0.619 0.000) 2.331 0.765 ( -3.121 -3.787 0.000) 4.907 0.765 ( 3.121 -3.787 0.000) 4.907 0.846 ( -2.736 -2.724 0.000) 3.861 0.846 ( 2.736 -2.724 0.000) 3.861 0.879 ( -0.882 -1.105 0.000) 1.414 0.879 ( 0.883 -1.105 0.000) 1.414 0.894 ( -0.663 0.496 0.000) 0.828 0.894 ( 0.663 0.496 0.000) 0.828 0.958 ( -0.361 -0.939 0.000) 1.006 0.958 ( 0.361 -0.939 0.000) 1.006 1.027 ( -2.596 2.315 0.000) 3.478 1.027 ( 2.596 2.315 0.000) 3.478 1.065 ( -0.080 4.675 0.000) 4.676 1.065 ( 0.080 4.675 0.000) 4.676 1.073 ( -3.273 -3.365 0.000) 4.694 1.073 ( 3.273 -3.365 0.000) 4.694 1.119 ( -0.694 -0.898 0.000) 1.135 1.119 ( 0.694 -0.898 0.000) 1.135 1.143 ( -1.719 0.482 0.000) 1.785 1.143 ( 1.719 0.482 0.000) 1.785 1.201 ( -2.977 1.323 0.000) 3.258 1.201 ( 2.977 1.323 0.000) 3.258 1.268 ( -0.675 -0.841 0.000) 1.078 1.268 ( 0.675 -0.841 0.000) 1.078 1.333 ( -3.772 0.304 0.000) 3.784 1.333 ( 3.772 0.304 0.000) 3.784 1.373 ( -1.493 -0.942 0.000) 1.766 1.373 ( 1.493 -0.942 0.000) 1.766 1.391 ( -0.979 -0.624 0.000) 1.161 1.391 ( 0.979 -0.624 0.000) 1.161 1.444 ( -0.044 1.356 0.000) 1.357 1.444 ( 0.044 1.356 0.000) 1.357 1.468 ( -2.352 -0.758 0.000) 2.471 1.468 ( 2.352 -0.758 0.000) 2.471 1.503 ( -1.213 0.717 0.000) 1.409 1.503 ( 1.213 0.717 0.000) 1.409 1.560 ( -2.532 -3.815 0.000) 4.579 1.560 ( 2.532 -3.815 0.000) 4.579 1.603 ( -2.257 2.546 0.000) 3.402 1.603 ( 2.257 2.546 0.000) 3.402 1.617 ( -1.612 -1.269 0.000) 2.052 1.617 ( 1.612 -1.269 0.000) 2.052 1.697 ( -5.843 2.978 0.000) 6.558 1.697 ( 5.843 2.978 0.000) 6.558 1.838 ( -0.564 0.705 0.000) 0.903 1.838 ( 0.564 0.705 0.000) 0.903 1.937 ( -2.416 -3.576 0.000) 4.315 1.937 ( 2.416 -3.576 0.000) 4.316 2.022 ( -1.087 -0.468 0.000) 1.183 2.022 ( 1.087 -0.468 0.000) 1.183 2.100 ( -5.351 0.883 0.000) 5.423 2.100 ( 5.351 0.883 0.000) 5.423 2.147 ( -0.207 4.136 0.000) 4.141 2.147 ( 0.207 4.136 0.000) 4.141 2.443 ( -2.465 -5.767 0.000) 6.271 2.443 ( 2.467 -5.767 0.000) 6.272 2.453 ( -2.549 -5.474 0.000) 6.038 2.453 ( 2.547 -5.473 0.000) 6.037 2.691 ( -1.158 3.458 0.000) 3.647 2.691 ( 1.158 3.458 0.000) 3.647 2.705 ( -0.247 3.325 0.000) 3.334 2.705 ( 0.247 3.325 0.000) 3.334 2.886 ( -1.106 0.848 0.000) 1.393 2.886 ( 1.105 0.848 0.000) 1.393 2.913 ( -0.960 -1.740 0.000) 1.987 2.913 ( 0.960 -1.740 0.000) 1.987 2.997 ( -2.430 1.963 0.000) 3.124 2.997 ( 2.430 1.963 0.000) 3.124 3.119 ( -4.453 -1.914 0.000) 4.847 3.119 ( 4.453 -1.914 0.000) 4.847 3.172 ( -1.759 0.215 0.000) 1.772 3.172 ( 1.759 0.215 0.000) 1.772 3.182 ( -1.088 -0.053 0.000) 1.089 3.182 ( 1.088 -0.053 0.000) 1.089 3.391 ( -0.160 -4.806 0.000) 4.809 3.391 ( 0.160 -4.806 0.000) 4.809 3.470 ( -3.297 -2.125 0.000) 3.923 3.470 ( 3.297 -2.125 0.000) 3.923 3.525 ( -4.297 0.429 0.000) 4.318 3.525 ( 4.297 0.428 0.000) 4.318 3.705 ( -0.492 -0.060 0.000) 0.496 3.705 ( 0.492 -0.059 0.000) 0.496 3.818 ( -1.728 -1.128 0.000) 2.064 3.818 ( 1.728 -1.128 0.000) 2.064 3.974 ( -5.711 0.713 0.000) 5.755 3.974 ( 5.711 0.713 0.000) 5.755 4.187 ( -0.653 -0.249 0.000) 0.699 4.187 ( 0.653 -0.249 0.000) 0.699 4.333 ( -0.492 5.747 0.000) 5.768 4.333 ( 0.492 5.747 0.000) 5.768 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 5.930 5.930 0.000) 8.387 0.545 ( 4.188 4.188 0.000) 5.923 0.637 ( 0.255 0.255 0.000) 0.361 0.655 ( 0.304 0.304 0.000) 0.430 0.707 ( -2.185 -2.185 0.000) 3.090 0.714 ( -2.107 -2.107 0.000) 2.979 0.769 ( 0.316 0.316 0.000) 0.447 0.796 ( -0.775 -0.775 0.000) 1.096 0.801 ( -1.268 -1.268 0.000) 1.793 0.827 ( 1.691 1.691 0.000) 2.392 0.846 ( -5.270 -5.270 0.000) 7.453 0.883 ( 0.999 0.999 0.000) 1.413 0.889 ( -3.222 -3.222 0.000) 4.556 0.925 ( -2.827 -2.827 0.000) 3.998 0.928 ( -0.043 -0.043 0.000) 0.061 0.935 ( 0.186 0.186 0.000) 0.263 0.941 ( 0.398 0.398 0.000) 0.562 1.020 ( 2.933 2.933 0.000) 4.148 1.047 ( 0.660 0.660 0.000) 0.934 1.060 ( -1.103 -1.103 0.000) 1.560 1.097 ( -4.546 -4.546 0.000) 6.429 1.112 ( -0.320 -0.320 0.000) 0.453 1.113 ( 0.915 0.915 0.000) 1.293 1.115 ( 1.317 1.317 0.000) 1.863 1.158 ( 3.315 3.315 0.000) 4.689 1.193 ( 1.849 1.849 0.000) 2.614 1.197 ( 6.560 6.560 0.000) 9.277 1.204 ( 0.636 0.636 0.000) 0.899 1.229 ( 0.480 0.480 0.000) 0.679 1.292 ( -0.792 -0.792 0.000) 1.121 1.317 ( -1.765 -1.765 0.000) 2.495 1.320 ( -1.693 -1.693 0.000) 2.394 1.325 ( -1.423 -1.423 0.000) 2.013 1.356 ( 2.093 2.093 0.000) 2.960 1.382 ( 1.308 1.308 0.000) 1.850 1.388 ( -3.377 -3.377 0.000) 4.775 1.415 ( 0.180 0.180 0.000) 0.254 1.437 ( 1.791 1.791 0.000) 2.533 1.468 ( 0.907 0.907 0.000) 1.283 1.496 ( 1.342 1.342 0.000) 1.898 1.504 ( -0.153 -0.153 0.000) 0.217 1.514 ( 0.528 0.528 0.000) 0.747 1.538 ( -3.497 -3.497 0.000) 4.946 1.572 ( -1.247 -1.247 0.000) 1.764 1.575 ( -0.023 -0.023 0.000) 0.033 1.610 ( 2.320 2.320 0.000) 3.281 1.636 ( 0.021 0.021 0.000) 0.030 1.660 ( 4.430 4.430 0.000) 6.264 1.676 ( -1.469 -1.469 0.000) 2.077 1.795 ( -1.350 -1.350 0.000) 1.910 1.840 ( -1.043 -1.043 0.000) 1.475 1.849 ( -0.603 -0.603 0.000) 0.852 1.861 ( 0.097 0.097 0.000) 0.137 1.945 ( -3.352 -3.352 0.000) 4.741 2.003 ( 0.753 0.753 0.000) 1.065 2.026 ( 0.115 0.115 0.000) 0.162 2.049 ( 1.566 1.566 0.000) 2.214 2.174 ( -1.222 -1.222 0.000) 1.728 2.199 ( 1.609 1.609 0.000) 2.276 2.208 ( -0.267 -0.267 0.000) 0.377 2.285 ( -0.648 -0.648 0.000) 0.917 2.386 ( -3.954 -3.954 0.000) 5.591 2.391 ( -4.567 -4.567 0.000) 6.459 2.434 ( -7.364 -7.364 0.000) 10.414 2.696 ( 4.316 4.316 0.000) 6.103 2.714 ( 3.697 3.697 0.000) 5.228 2.761 ( 4.994 4.994 0.000) 7.062 2.794 ( 4.052 4.052 0.000) 5.731 2.841 ( 1.116 1.116 0.000) 1.579 2.895 ( -0.725 -0.725 0.000) 1.026 2.908 ( 0.078 0.078 0.000) 0.110 2.911 ( 0.270 0.270 0.000) 0.382 2.961 ( 3.483 3.483 0.000) 4.926 2.981 ( 0.479 0.479 0.000) 0.678 3.092 ( -3.957 -3.957 0.000) 5.596 3.120 ( -1.010 -1.010 0.000) 1.428 3.150 ( 0.061 0.061 0.000) 0.087 3.170 ( 0.543 0.543 0.000) 0.769 3.207 ( -1.232 -1.232 0.000) 1.743 3.235 ( -2.888 -2.888 0.000) 4.084 3.330 ( -3.394 -3.394 0.000) 4.800 3.335 ( -2.807 -2.807 0.000) 3.970 3.406 ( -0.232 -0.232 0.000) 0.328 3.450 ( -2.675 -2.675 0.000) 3.784 3.467 ( 5.337 5.337 0.000) 7.548 3.623 ( 1.069 1.069 0.000) 1.512 3.669 ( -1.036 -1.036 0.000) 1.465 3.721 ( -0.198 -0.198 0.000) 0.280 3.790 ( -0.533 -0.533 0.000) 0.753 3.797 ( -1.053 -1.053 0.000) 1.490 3.917 ( 3.566 3.566 0.000) 5.043 4.055 ( -2.046 -2.046 0.000) 2.893 4.179 ( 0.838 0.838 0.000) 1.185 4.187 ( 0.028 0.028 0.000) 0.040 4.400 ( 2.805 2.805 0.000) 3.967 4.402 ( 2.832 2.832 0.000) 4.005 ======================= Grid point 17 (9/30) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -3.826 -1.029 0.000) 3.962 0.635 ( 3.826 -1.029 0.000) 3.962 0.645 ( -2.366 0.355 0.000) 2.392 0.645 ( 2.365 0.354 0.000) 2.392 0.694 ( -2.410 0.889 0.000) 2.569 0.694 ( 2.410 0.889 0.000) 2.569 0.724 ( -0.044 0.311 0.000) 0.314 0.724 ( 0.045 0.311 0.000) 0.314 0.808 ( -2.852 -1.067 0.000) 3.044 0.808 ( 2.852 -1.067 0.000) 3.044 0.844 ( -2.597 -2.120 0.000) 3.353 0.844 ( 2.597 -2.120 0.000) 3.353 0.902 ( -1.602 0.213 0.000) 1.616 0.902 ( 1.602 0.212 0.000) 1.616 0.925 ( -1.899 -2.078 0.000) 2.815 0.925 ( 1.899 -2.078 0.000) 2.815 0.986 ( -3.602 -4.346 0.000) 5.645 0.986 ( 3.602 -4.346 0.000) 5.645 1.050 ( -0.290 0.023 0.000) 0.291 1.050 ( 0.290 0.023 0.000) 0.291 1.084 ( -1.312 -1.774 0.000) 2.206 1.084 ( 1.312 -1.774 0.000) 2.207 1.130 ( -0.076 1.613 0.000) 1.615 1.130 ( 0.076 1.613 0.000) 1.615 1.196 ( -1.115 4.067 0.000) 4.218 1.196 ( 1.115 4.067 0.000) 4.217 1.240 ( -1.611 0.775 0.000) 1.787 1.240 ( 1.610 0.775 0.000) 1.787 1.258 ( -1.155 0.175 0.000) 1.168 1.258 ( 1.155 0.175 0.000) 1.169 1.308 ( -0.230 -3.269 0.000) 3.277 1.308 ( 0.230 -3.269 0.000) 3.277 1.326 ( -2.823 -2.028 0.000) 3.476 1.326 ( 2.823 -2.029 0.000) 3.476 1.399 ( -0.471 1.703 0.000) 1.767 1.399 ( 0.471 1.703 0.000) 1.767 1.459 ( -3.678 -2.353 0.000) 4.366 1.459 ( 3.678 -2.354 0.000) 4.366 1.467 ( -0.699 1.302 0.000) 1.477 1.467 ( 0.699 1.302 0.000) 1.477 1.515 ( -1.736 0.604 0.000) 1.838 1.515 ( 1.736 0.604 0.000) 1.838 1.541 ( -1.203 2.525 0.000) 2.797 1.541 ( 1.203 2.525 0.000) 2.797 1.584 ( -2.854 -1.282 0.000) 3.128 1.584 ( 2.854 -1.282 0.000) 3.129 1.649 ( -1.452 1.546 0.000) 2.121 1.649 ( 1.452 1.546 0.000) 2.121 1.746 ( -3.814 1.340 0.000) 4.043 1.746 ( 3.814 1.340 0.000) 4.043 1.854 ( -0.841 1.051 0.000) 1.346 1.854 ( 0.841 1.051 0.000) 1.346 1.870 ( -3.618 -3.059 0.000) 4.738 1.870 ( 3.618 -3.059 0.000) 4.738 2.020 ( -0.679 0.175 0.000) 0.701 2.020 ( 0.679 0.174 0.000) 0.701 2.109 ( -4.010 -0.165 0.000) 4.014 2.109 ( 4.010 -0.165 0.000) 4.014 2.212 ( -0.058 2.259 0.000) 2.260 2.212 ( 0.058 2.259 0.000) 2.260 2.304 ( -2.851 -6.920 0.000) 7.484 2.304 ( 2.851 -6.920 0.000) 7.484 2.355 ( -0.949 -3.835 0.000) 3.950 2.355 ( 0.948 -3.834 0.000) 3.950 2.771 ( -2.692 4.693 0.000) 5.411 2.771 ( 2.692 4.693 0.000) 5.411 2.795 ( -3.401 5.023 0.000) 6.066 2.795 ( 3.401 5.023 0.000) 6.066 2.887 ( -1.052 -0.726 0.000) 1.278 2.887 ( 1.052 -0.726 0.000) 1.278 2.902 ( -0.071 0.495 0.000) 0.500 2.902 ( 0.071 0.495 0.000) 0.500 3.010 ( -2.912 -1.225 0.000) 3.160 3.010 ( 2.912 -1.225 0.000) 3.160 3.061 ( -4.605 -3.422 0.000) 5.737 3.061 ( 4.605 -3.422 0.000) 5.737 3.177 ( -2.403 0.006 0.000) 2.403 3.177 ( 2.403 0.006 0.000) 2.403 3.186 ( -0.886 0.937 0.000) 1.289 3.186 ( 0.886 0.937 0.000) 1.289 3.303 ( -0.423 -3.675 0.000) 3.699 3.303 ( 0.424 -3.674 0.000) 3.699 3.413 ( -1.096 -2.603 0.000) 2.824 3.413 ( 1.096 -2.603 0.000) 2.824 3.572 ( -4.678 3.755 0.000) 5.999 3.572 ( 4.678 3.755 0.000) 5.999 3.697 ( -1.976 -1.371 0.000) 2.405 3.697 ( 1.976 -1.371 0.000) 2.405 3.786 ( -0.133 -1.224 0.000) 1.231 3.786 ( 0.133 -1.224 0.000) 1.231 3.993 ( -3.878 0.760 0.000) 3.952 3.993 ( 3.878 0.760 0.000) 3.952 4.188 ( -0.074 0.179 0.000) 0.194 4.188 ( 0.074 0.179 0.000) 0.194 4.428 ( -0.060 3.463 0.000) 3.463 4.428 ( 0.060 3.463 0.000) 3.463 ======================= Grid point 27 (10/30) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -0.000 -0.000 0.000) 0.000 0.612 ( 0.000 0.000 0.000) 0.000 0.651 ( 0.000 0.000 0.000) 0.000 0.651 ( 0.000 0.000 0.000) 0.000 0.702 ( 0.000 0.000 0.000) 0.000 0.702 ( 0.000 0.000 0.000) 0.000 0.760 ( 0.000 0.000 0.000) 0.000 0.760 ( 0.000 0.000 0.000) 0.000 0.798 ( 0.000 0.000 0.000) 0.000 0.798 ( 0.004 0.004 0.000) 0.006 0.798 ( -0.005 -0.005 0.000) 0.006 0.798 ( 0.000 0.000 0.000) 0.000 0.900 ( 0.000 0.000 0.000) 0.000 0.900 ( 0.000 0.000 0.000) 0.000 0.915 ( 0.000 0.000 0.000) 0.000 0.915 ( 0.000 0.000 0.000) 0.000 0.925 ( 0.000 0.000 0.000) 0.000 0.925 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.063 ( -0.000 -0.000 0.000) 0.000 1.063 ( 0.000 0.000 0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.246 ( -0.000 -0.000 0.000) 0.000 1.246 ( 0.000 0.000 0.000) 0.000 1.249 ( -0.000 -0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.001 1.259 ( -0.000 -0.000 0.000) 0.000 1.259 ( 0.000 0.000 0.000) 0.000 1.311 ( 0.000 0.000 0.000) 0.000 1.311 ( 0.000 0.000 0.000) 0.000 1.422 ( 0.000 0.000 0.000) 0.000 1.422 ( 0.000 0.000 0.000) 0.000 1.427 ( -0.000 -0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.498 ( -0.000 -0.000 0.000) 0.000 1.498 ( -0.000 -0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.541 ( 0.000 0.000 0.000) 0.000 1.541 ( 0.000 0.000 0.000) 0.000 1.628 ( 0.000 0.000 0.000) 0.000 1.628 ( 0.002 0.002 0.000) 0.003 1.643 ( -0.002 -0.002 0.000) 0.002 1.643 ( 0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.833 ( -0.000 -0.000 0.000) 0.000 1.833 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 0.000 0.000) 0.000 2.102 ( 0.000 0.000 0.000) 0.000 2.102 ( 0.000 0.000 0.000) 0.000 2.223 ( 0.000 0.000 0.000) 0.000 2.223 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.841 ( -0.000 -0.000 0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 2.870 ( -0.000 -0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 2.982 ( 0.000 0.000 0.000) 0.000 2.982 ( 0.000 0.000 0.000) 0.000 3.009 ( -0.000 -0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.201 ( 0.000 0.000 0.000) 0.000 3.201 ( 0.000 0.000 0.000) 0.000 3.262 ( -0.000 -0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.384 ( 0.000 0.000 0.000) 0.000 3.384 ( 0.000 0.000 0.000) 0.000 3.645 ( 0.000 0.000 0.000) 0.000 3.645 ( 0.000 0.000 0.000) 0.001 3.651 ( -0.000 -0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.001 3.775 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 4.000 ( 0.000 0.000 0.000) 0.000 4.000 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (11/30) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.197 ( 0.000 0.000 9.371) 9.371 0.197 ( 0.000 0.000 9.371) 9.371 0.415 ( -0.000 -0.000 18.812) 18.812 0.471 ( 0.000 0.000 -3.609) 3.609 0.471 ( -0.000 0.000 -3.609) 3.609 0.735 ( -0.000 0.000 2.506) 2.506 0.735 ( 0.000 0.000 2.506) 2.506 0.811 ( 0.000 0.000 2.841) 2.841 0.811 ( -0.000 0.000 2.841) 2.841 0.865 ( 0.000 0.000 -1.601) 1.601 0.889 ( 0.000 0.000 3.003) 3.003 0.920 ( -0.000 0.000 -3.024) 3.024 0.920 ( 0.000 0.000 -3.024) 3.024 0.952 ( -0.000 -0.000 -1.950) 1.950 0.952 ( 0.000 0.000 -1.950) 1.950 0.970 ( 0.000 0.000 2.697) 2.697 0.986 ( 0.000 0.000 -2.297) 2.297 1.024 ( 0.000 0.000 1.204) 1.204 1.024 ( -0.000 -0.000 1.204) 1.204 1.035 ( 0.000 0.000 -1.095) 1.095 1.056 ( 0.000 0.000 0.546) 0.546 1.056 ( 0.000 0.000 8.422) 8.422 1.075 ( -0.000 -0.000 0.165) 0.165 1.075 ( 0.000 0.000 0.165) 0.165 1.118 ( 0.000 0.000 4.565) 4.565 1.135 ( 0.000 0.000 0.484) 0.484 1.156 ( -0.000 0.000 0.498) 0.498 1.156 ( 0.000 0.000 0.498) 0.498 1.223 ( 0.000 0.000 -1.798) 1.798 1.232 ( 0.000 0.000 -0.339) 0.339 1.232 ( 0.000 0.000 2.784) 2.784 1.245 ( -0.000 0.000 -2.551) 2.551 1.245 ( -0.000 0.000 -2.551) 2.551 1.347 ( -0.000 0.000 1.123) 1.123 1.369 ( 0.000 0.000 -2.057) 2.057 1.383 ( 0.000 0.000 0.766) 0.766 1.384 ( 0.000 0.000 0.775) 0.775 1.384 ( 0.000 0.000 0.775) 0.775 1.408 ( 0.000 0.000 -0.200) 0.200 1.408 ( 0.000 0.000 -0.200) 0.200 1.453 ( -0.000 -0.000 -2.123) 2.123 1.474 ( -0.000 0.000 -6.832) 6.832 1.559 ( 0.000 0.000 0.320) 0.320 1.559 ( 0.000 0.000 0.320) 0.320 1.577 ( 0.000 0.000 -0.426) 0.426 1.577 ( 0.000 0.000 -0.426) 0.426 1.617 ( -0.000 -0.000 5.197) 5.197 1.702 ( 0.000 0.000 3.060) 3.060 1.770 ( 0.000 0.000 5.383) 5.383 1.901 ( -0.000 -0.000 -3.124) 3.124 1.913 ( 0.000 0.000 -7.852) 7.852 1.967 ( 0.000 -0.000 -3.292) 3.292 1.981 ( -0.000 0.000 0.856) 0.856 1.981 ( 0.000 0.000 0.856) 0.856 2.052 ( -0.000 0.000 -1.867) 1.867 2.052 ( -0.000 0.000 -1.867) 1.867 2.085 ( -0.000 0.000 0.798) 0.798 2.165 ( 0.000 0.000 2.640) 2.640 2.170 ( 0.000 0.000 1.228) 1.228 2.173 ( -0.000 0.000 1.349) 1.349 2.173 ( -0.000 0.000 1.349) 1.349 2.225 ( 0.000 0.000 -0.716) 0.716 2.225 ( -0.000 0.000 -0.716) 0.716 2.269 ( 0.000 0.000 -8.241) 8.241 2.343 ( 0.000 0.000 8.367) 8.367 2.716 ( -0.000 -0.000 -4.200) 4.200 2.738 ( 0.000 0.000 3.192) 3.192 2.738 ( 0.000 0.000 3.192) 3.192 2.792 ( -0.000 0.000 0.357) 0.357 2.793 ( 0.000 0.000 0.762) 0.762 2.884 ( 0.000 0.000 -2.468) 2.468 2.884 ( 0.000 0.000 -2.468) 2.468 2.894 ( -0.000 0.000 0.589) 0.589 2.961 ( 0.000 0.000 -1.651) 1.651 3.108 ( 0.000 -0.000 18.539) 18.539 3.189 ( -0.000 -0.000 0.679) 0.679 3.189 ( 0.000 0.000 0.679) 0.679 3.241 ( 0.000 0.000 -1.766) 1.766 3.241 ( 0.000 0.000 -1.766) 1.766 3.261 ( 0.000 0.000 13.833) 13.833 3.385 ( -0.000 0.000 12.215) 12.215 3.399 ( 0.000 0.000 5.780) 5.780 3.524 ( 0.000 0.000 2.061) 2.061 3.524 ( 0.000 0.000 2.061) 2.061 3.569 ( 0.000 0.000 -0.312) 0.312 3.569 ( 0.000 0.000 -0.312) 0.312 3.632 ( 0.000 0.000 0.477) 0.477 3.632 ( 0.000 0.000 0.477) 0.477 3.724 ( 0.000 0.000 -2.939) 2.939 3.724 ( 0.000 0.000 -2.939) 2.939 3.745 ( 0.000 0.000 -4.840) 4.840 3.857 ( -0.000 -0.000 -12.865) 12.865 4.004 ( -0.000 0.000 2.565) 2.565 4.021 ( -0.000 0.000 -12.414) 12.414 4.066 ( 0.000 0.000 -13.650) 13.650 4.177 ( -0.000 0.000 -4.394) 4.394 ======================= Grid point 50 (12/30) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( 9.920 0.000 5.507) 11.346 0.349 ( 6.833 0.000 8.218) 10.687 0.526 ( 11.793 0.000 2.535) 12.062 0.571 ( 9.598 0.000 3.014) 10.060 0.577 ( 7.793 0.000 -3.441) 8.519 0.713 ( -1.468 0.000 2.004) 2.484 0.773 ( 3.342 0.000 2.540) 4.198 0.790 ( -1.487 0.000 3.625) 3.918 0.826 ( 0.377 0.000 1.720) 1.760 0.849 ( -0.861 0.000 -1.579) 1.798 0.851 ( -1.256 0.000 2.347) 2.662 0.902 ( -1.423 0.000 -0.318) 1.458 0.929 ( -0.231 0.000 -0.953) 0.981 0.933 ( -1.520 0.000 -0.942) 1.788 0.938 ( -2.039 0.000 0.892) 2.226 0.959 ( -0.625 0.000 0.427) 0.756 0.972 ( 1.795 0.000 -1.146) 2.130 1.008 ( -0.489 0.000 -0.223) 0.537 1.026 ( -1.457 0.000 1.577) 2.147 1.039 ( -0.437 0.000 0.395) 0.589 1.075 ( 1.695 0.000 6.382) 6.603 1.085 ( 1.201 0.000 1.650) 2.041 1.102 ( 1.233 0.000 -0.472) 1.320 1.103 ( -0.775 0.000 1.477) 1.668 1.155 ( 2.075 0.000 0.750) 2.207 1.169 ( -1.014 0.000 -0.068) 1.016 1.175 ( 5.893 0.000 -1.700) 6.134 1.179 ( 0.679 0.000 -0.953) 1.170 1.207 ( 1.652 0.000 -0.580) 1.751 1.225 ( 1.443 0.000 0.268) 1.468 1.238 ( -1.052 0.000 -1.457) 1.797 1.265 ( 4.695 0.000 -0.897) 4.780 1.294 ( 2.773 0.000 0.178) 2.779 1.323 ( -1.380 0.000 0.819) 1.604 1.358 ( 0.702 0.000 0.308) 0.766 1.392 ( 1.551 0.000 0.362) 1.593 1.403 ( 1.941 0.000 -0.398) 1.982 1.414 ( 1.580 0.000 -0.160) 1.588 1.441 ( 0.997 0.000 -0.421) 1.082 1.451 ( -1.574 0.000 -3.268) 3.627 1.457 ( 2.674 0.000 -0.676) 2.758 1.487 ( 2.908 0.000 -2.324) 3.722 1.513 ( -0.680 0.000 -0.575) 0.890 1.546 ( -1.909 0.000 0.332) 1.938 1.569 ( -0.954 0.000 0.729) 1.201 1.581 ( 0.362 0.000 -0.747) 0.831 1.674 ( 1.244 0.000 2.829) 3.091 1.681 ( -1.789 0.000 2.715) 3.251 1.736 ( -1.760 0.000 4.518) 4.848 1.843 ( -4.478 0.000 -3.661) 5.784 1.877 ( -2.272 0.000 -4.458) 5.004 1.922 ( -3.656 0.000 -3.300) 4.925 1.972 ( -0.933 0.000 1.018) 1.380 1.996 ( 0.818 0.000 0.836) 1.170 2.027 ( -1.600 0.000 -0.656) 1.730 2.065 ( 0.491 0.000 -1.724) 1.793 2.081 ( -1.030 0.000 1.428) 1.761 2.113 ( -2.779 0.000 1.148) 3.007 2.115 ( -3.014 0.000 0.717) 3.098 2.235 ( -2.065 0.000 -5.401) 5.782 2.246 ( 6.314 0.000 1.254) 6.437 2.303 ( 5.665 0.000 -1.062) 5.764 2.343 ( 11.023 0.000 -4.704) 11.985 2.374 ( 11.545 0.000 -2.088) 11.732 2.450 ( 8.405 0.000 5.186) 9.876 2.703 ( -2.367 0.000 -1.699) 2.914 2.729 ( -4.253 0.000 0.597) 4.295 2.755 ( -2.728 0.000 -0.206) 2.736 2.789 ( 3.696 0.000 2.901) 4.699 2.829 ( 4.206 0.000 -1.145) 4.359 2.845 ( -0.355 0.000 0.818) 0.892 2.913 ( 2.578 0.000 -1.682) 3.078 2.954 ( -0.483 0.000 -0.660) 0.818 2.978 ( 4.933 0.000 -2.246) 5.421 3.070 ( -3.114 0.000 13.082) 13.447 3.186 ( -0.559 0.000 0.715) 0.907 3.208 ( 1.141 0.000 4.615) 4.754 3.227 ( -0.336 0.000 -1.026) 1.080 3.236 ( -0.641 0.000 -1.251) 1.405 3.347 ( 4.325 0.000 7.873) 8.983 3.399 ( 0.379 0.000 3.381) 3.402 3.444 ( 3.605 0.000 0.960) 3.731 3.444 ( -7.372 0.000 0.101) 7.373 3.546 ( -0.321 0.000 0.524) 0.614 3.566 ( -0.647 0.000 -0.238) 0.689 3.573 ( -0.176 0.000 -0.901) 0.918 3.627 ( 6.366 0.000 -0.842) 6.421 3.637 ( 0.622 0.000 -0.192) 0.651 3.731 ( 0.640 0.000 -1.462) 1.596 3.760 ( 3.441 0.000 -3.257) 4.738 3.768 ( 3.517 0.000 -3.369) 4.871 3.928 ( 4.511 0.000 -9.785) 10.775 3.989 ( -1.394 0.000 0.241) 1.415 4.029 ( 0.654 0.000 -10.236) 10.257 4.074 ( 0.753 0.000 -12.453) 12.476 4.186 ( 0.483 0.000 -5.476) 5.498 ======================= Grid point 51 (13/30) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 7.498 0.000 5.379) 9.228 0.520 ( 9.379 0.000 2.876) 9.810 0.643 ( 0.057 0.000 -2.345) 2.346 0.681 ( 5.625 0.000 -3.731) 6.750 0.716 ( -1.888 0.000 2.816) 3.390 0.757 ( -2.086 0.000 1.749) 2.722 0.795 ( -3.381 0.000 0.238) 3.389 0.808 ( 4.183 0.000 2.062) 4.664 0.830 ( 1.350 0.000 0.041) 1.350 0.857 ( 6.979 0.000 1.304) 7.099 0.887 ( -0.282 0.000 1.006) 1.045 0.888 ( 2.568 0.000 2.290) 3.441 0.906 ( -0.567 0.000 0.005) 0.567 0.920 ( 0.491 0.000 0.044) 0.493 0.937 ( 5.005 0.000 0.926) 5.090 0.955 ( 0.663 0.000 1.193) 1.365 0.985 ( -0.633 0.000 1.651) 1.769 1.000 ( -1.096 0.000 -0.127) 1.103 1.033 ( -2.570 0.000 1.046) 2.775 1.044 ( -0.250 0.000 0.018) 0.251 1.045 ( 0.171 0.000 1.545) 1.555 1.094 ( -0.347 0.000 1.955) 1.986 1.099 ( 1.473 0.000 -0.784) 1.669 1.127 ( 3.067 0.000 -2.231) 3.792 1.141 ( 0.288 0.000 2.371) 2.389 1.168 ( -1.938 0.000 -0.928) 2.149 1.181 ( -1.746 0.000 -0.252) 1.764 1.228 ( 2.147 0.000 1.631) 2.697 1.246 ( 3.349 0.000 1.192) 3.555 1.252 ( -0.524 0.000 0.099) 0.534 1.296 ( -0.880 0.000 1.167) 1.461 1.315 ( 3.648 0.000 -2.751) 4.569 1.361 ( 3.126 0.000 -1.288) 3.381 1.365 ( 6.148 0.000 -0.377) 6.160 1.388 ( -1.967 0.000 0.768) 2.111 1.405 ( 3.178 0.000 0.146) 3.182 1.427 ( 1.950 0.000 0.681) 2.066 1.445 ( -1.764 0.000 -0.135) 1.769 1.452 ( -0.037 0.000 -2.141) 2.141 1.466 ( 2.957 0.000 -0.944) 3.104 1.479 ( 2.952 0.000 -1.498) 3.310 1.513 ( -2.493 0.000 -1.415) 2.866 1.530 ( -0.110 0.000 0.342) 0.360 1.540 ( 1.997 0.000 0.675) 2.108 1.565 ( 2.375 0.000 1.005) 2.579 1.576 ( -0.771 0.000 -0.950) 1.224 1.620 ( -2.202 0.000 1.436) 2.629 1.661 ( -2.141 0.000 1.307) 2.509 1.705 ( -2.632 0.000 2.547) 3.662 1.749 ( -5.622 0.000 -2.393) 6.111 1.829 ( -2.438 0.000 -4.058) 4.734 1.844 ( -3.815 0.000 -2.815) 4.741 1.986 ( 3.043 0.000 0.380) 3.067 2.001 ( -0.254 0.000 1.009) 1.040 2.012 ( -0.262 0.000 0.623) 0.675 2.047 ( -1.684 0.000 -0.102) 1.688 2.066 ( -0.216 0.000 -1.530) 1.545 2.070 ( -1.561 0.000 1.207) 1.973 2.074 ( -1.131 0.000 -0.366) 1.188 2.171 ( -4.293 0.000 -3.174) 5.339 2.390 ( 7.544 0.000 0.731) 7.579 2.422 ( 5.632 0.000 -0.585) 5.662 2.536 ( 7.988 0.000 -1.457) 8.120 2.577 ( 5.023 0.000 -1.239) 5.174 2.591 ( -5.594 0.000 0.872) 5.661 2.597 ( 5.769 0.000 0.978) 5.851 2.683 ( -1.988 0.000 -1.177) 2.310 2.689 ( -2.031 0.000 0.635) 2.127 2.856 ( 2.931 0.000 0.719) 3.018 2.881 ( 2.065 0.000 1.798) 2.738 2.918 ( 6.895 0.000 2.227) 7.246 2.944 ( -0.093 0.000 0.870) 0.875 2.957 ( 0.867 0.000 0.795) 1.176 3.004 ( -3.364 0.000 6.441) 7.267 3.064 ( 2.875 0.000 -2.885) 4.073 3.158 ( -2.164 0.000 0.186) 2.172 3.191 ( -3.613 0.000 -2.141) 4.200 3.214 ( 0.426 0.000 1.938) 1.984 3.237 ( 0.386 0.000 5.470) 5.484 3.305 ( -5.284 0.000 1.625) 5.529 3.419 ( 3.395 0.000 6.569) 7.394 3.453 ( 3.865 0.000 0.620) 3.914 3.473 ( 0.359 0.000 0.100) 0.373 3.511 ( -2.631 0.000 0.685) 2.719 3.542 ( -0.427 0.000 0.284) 0.513 3.559 ( -1.653 0.000 0.223) 1.668 3.670 ( 3.490 0.000 -1.502) 3.800 3.709 ( 1.343 0.000 1.019) 1.686 3.742 ( 0.273 0.000 0.542) 0.607 3.828 ( 2.135 0.000 -4.463) 4.947 3.927 ( -2.166 0.000 -0.785) 2.304 3.947 ( 10.613 0.000 -12.045) 16.054 4.006 ( -0.041 0.000 -4.591) 4.592 4.044 ( 1.994 0.000 -10.701) 10.885 4.089 ( 0.539 0.000 -10.755) 10.768 4.177 ( -1.757 0.000 -7.499) 7.702 ======================= Grid point 52 (14/30) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( -7.099 0.000 2.309) 7.465 0.633 ( 7.099 0.000 2.309) 7.465 0.652 ( -1.389 0.000 0.708) 1.559 0.652 ( 1.389 0.000 0.708) 1.559 0.696 ( -4.548 0.000 1.682) 4.849 0.696 ( 4.548 0.000 1.682) 4.849 0.801 ( -3.744 0.000 -2.614) 4.566 0.801 ( 3.744 0.000 -2.614) 4.566 0.874 ( -1.383 0.000 0.730) 1.564 0.874 ( 1.383 0.000 0.730) 1.564 0.895 ( -0.709 0.000 0.371) 0.800 0.895 ( 0.709 0.000 0.371) 0.800 0.937 ( -2.868 0.000 2.662) 3.913 0.937 ( 2.868 0.000 2.662) 3.913 0.956 ( -2.124 0.000 0.968) 2.335 0.956 ( 2.124 0.000 0.968) 2.335 0.999 ( -3.025 0.000 0.817) 3.134 0.999 ( 3.025 0.000 0.817) 3.134 1.023 ( -0.836 0.000 -0.035) 0.836 1.023 ( 0.836 0.000 -0.035) 0.836 1.110 ( -2.901 0.000 -0.168) 2.906 1.110 ( 2.901 0.000 -0.168) 2.906 1.132 ( -1.538 0.000 -1.064) 1.870 1.132 ( 1.538 0.000 -1.064) 1.870 1.132 ( -4.316 0.000 2.365) 4.922 1.132 ( 4.316 0.000 2.365) 4.922 1.202 ( -3.702 0.000 -1.244) 3.906 1.202 ( 3.702 0.000 -1.244) 3.906 1.263 ( -1.197 0.000 -0.025) 1.197 1.263 ( 1.197 0.000 -0.025) 1.197 1.369 ( -1.925 0.000 -2.690) 3.308 1.369 ( 1.925 0.000 -2.690) 3.308 1.374 ( -6.501 0.000 4.054) 7.662 1.374 ( 6.501 0.000 4.054) 7.662 1.399 ( -3.054 0.000 2.077) 3.693 1.399 ( 3.054 0.000 2.077) 3.693 1.428 ( -0.013 0.000 0.452) 0.452 1.428 ( 0.013 0.000 0.452) 0.452 1.462 ( -0.564 0.000 -0.865) 1.033 1.462 ( 0.564 0.000 -0.865) 1.033 1.515 ( -1.729 0.000 -0.933) 1.964 1.515 ( 1.729 0.000 -0.933) 1.964 1.552 ( -1.626 0.000 -0.437) 1.684 1.552 ( 1.626 0.000 -0.437) 1.684 1.600 ( -1.853 0.000 -1.082) 2.146 1.600 ( 1.853 0.000 -1.082) 2.146 1.621 ( -6.427 0.000 -2.780) 7.003 1.621 ( 6.427 0.000 -2.780) 7.003 1.654 ( -2.251 0.000 2.065) 3.054 1.654 ( 2.251 0.000 2.065) 3.054 1.798 ( -0.149 0.000 -3.137) 3.141 1.798 ( 0.149 0.000 -3.137) 3.141 2.000 ( -0.360 0.000 1.264) 1.314 2.000 ( 0.360 0.000 1.264) 1.314 2.044 ( -0.955 0.000 0.397) 1.034 2.044 ( 0.955 0.000 0.397) 1.034 2.060 ( -1.093 0.000 -1.517) 1.870 2.060 ( 1.093 0.000 -1.517) 1.870 2.077 ( -4.037 0.000 -0.887) 4.134 2.077 ( 4.037 0.000 -0.887) 4.134 2.507 ( -3.435 0.000 0.605) 3.488 2.507 ( 3.435 0.000 0.605) 3.488 2.524 ( -5.864 0.000 -0.139) 5.866 2.524 ( 5.864 0.000 -0.139) 5.866 2.644 ( -3.088 0.000 0.521) 3.131 2.644 ( 3.088 0.000 0.521) 3.131 2.678 ( -1.711 0.000 -0.463) 1.772 2.678 ( 1.711 0.000 -0.463) 1.772 2.925 ( -2.245 0.000 2.961) 3.716 2.925 ( 2.245 0.000 2.961) 3.716 2.951 ( -5.007 0.000 -0.526) 5.035 2.951 ( 5.007 0.000 -0.526) 5.035 2.962 ( -0.258 0.000 1.846) 1.864 2.962 ( 0.258 0.000 1.846) 1.864 3.105 ( -4.108 0.000 -2.676) 4.903 3.105 ( 4.108 0.000 -2.676) 4.903 3.203 ( -4.741 0.000 2.406) 5.317 3.203 ( 4.741 0.000 2.406) 5.317 3.231 ( -0.865 0.000 4.629) 4.709 3.231 ( 0.865 0.000 4.629) 4.709 3.467 ( -1.248 0.000 1.458) 1.919 3.467 ( 1.249 0.000 1.458) 1.919 3.508 ( -2.810 0.000 2.849) 4.002 3.508 ( 2.810 0.000 2.849) 4.002 3.518 ( -2.208 0.000 -0.426) 2.249 3.518 ( 2.208 0.000 -0.426) 2.249 3.734 ( -1.061 0.000 1.847) 2.130 3.734 ( 1.061 0.000 1.847) 2.130 3.774 ( -5.913 0.000 -3.788) 7.023 3.774 ( 5.913 0.000 -3.788) 7.023 3.957 ( -3.698 0.000 -1.560) 4.014 3.957 ( 3.698 0.000 -1.560) 4.014 4.085 ( -1.212 0.000 -10.639) 10.708 4.085 ( 1.212 0.000 -10.639) 10.708 4.107 ( -5.624 0.000 -10.146) 11.600 4.107 ( 5.624 0.000 -10.146) 11.600 ======================= Grid point 57 (15/30) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( 5.725 5.725 4.419) 9.225 0.396 ( 3.750 3.750 7.620) 9.284 0.567 ( 3.245 3.245 -2.779) 5.365 0.646 ( 1.346 1.346 -4.047) 4.472 0.687 ( 11.365 11.365 4.627) 16.725 0.738 ( 4.061 4.061 2.087) 6.111 0.777 ( 0.549 0.549 2.735) 2.843 0.798 ( 0.382 0.382 3.427) 3.469 0.814 ( -1.206 -1.206 0.447) 1.763 0.833 ( 0.466 0.466 -0.011) 0.658 0.854 ( 0.322 0.322 2.479) 2.520 0.887 ( -1.883 -1.883 1.073) 2.871 0.903 ( -1.402 -1.402 1.558) 2.521 0.938 ( -0.522 -0.522 -0.918) 1.177 0.947 ( 0.265 0.265 1.639) 1.682 0.952 ( -0.076 -0.076 0.166) 0.198 0.961 ( -0.007 -0.007 -0.876) 0.876 1.000 ( -0.914 -0.914 -0.010) 1.292 1.015 ( 0.198 0.198 -0.845) 0.890 1.067 ( 0.156 0.156 0.640) 0.677 1.079 ( -1.004 -1.004 -0.368) 1.466 1.083 ( 1.490 1.490 2.966) 3.638 1.098 ( 0.781 0.781 4.059) 4.207 1.118 ( -2.193 -2.193 -1.333) 3.376 1.136 ( -0.342 -0.342 1.517) 1.592 1.163 ( 1.111 1.111 0.314) 1.603 1.194 ( 0.588 0.588 1.189) 1.451 1.207 ( -0.142 -0.142 -0.954) 0.975 1.222 ( -1.130 -1.130 -2.605) 3.056 1.235 ( 3.543 3.543 -1.967) 5.383 1.249 ( 3.367 3.367 -0.935) 4.852 1.274 ( 2.591 2.591 -0.144) 3.667 1.315 ( -0.242 -0.242 0.315) 0.465 1.338 ( 2.655 2.655 -0.269) 3.764 1.368 ( 0.076 0.076 2.104) 2.106 1.380 ( 1.317 1.317 -1.219) 2.226 1.417 ( -0.792 -0.792 0.053) 1.122 1.438 ( -0.716 -0.716 0.066) 1.015 1.447 ( 1.605 1.605 -0.097) 2.272 1.462 ( 0.048 0.048 -3.401) 3.401 1.474 ( 1.536 1.536 -0.987) 2.385 1.487 ( 1.512 1.512 -1.706) 2.735 1.510 ( 2.344 2.344 -0.942) 3.446 1.511 ( -1.801 -1.801 0.144) 2.550 1.594 ( 0.195 0.195 -0.465) 0.540 1.601 ( 0.542 0.542 0.240) 0.803 1.646 ( -2.717 -2.717 2.775) 4.739 1.700 ( -2.259 -2.259 4.080) 5.182 1.703 ( 1.436 1.436 1.790) 2.707 1.846 ( -0.976 -0.976 -3.217) 3.500 1.852 ( -1.210 -1.210 -2.320) 2.883 1.895 ( -2.350 -2.350 -3.068) 4.523 1.918 ( -2.856 -2.856 1.074) 4.179 1.984 ( -1.698 -1.698 -1.619) 2.896 2.014 ( 0.189 0.189 1.114) 1.145 2.078 ( -2.018 -2.018 2.036) 3.505 2.082 ( -0.881 -0.881 1.348) 1.836 2.113 ( 0.748 0.748 -2.233) 2.471 2.129 ( 0.787 0.787 0.433) 1.195 2.229 ( -0.988 -0.988 -4.800) 5.000 2.250 ( 2.805 2.805 1.754) 4.338 2.365 ( 3.428 3.428 -2.651) 5.525 2.439 ( 8.329 8.329 -1.201) 11.840 2.465 ( 8.767 8.767 -4.981) 13.362 2.515 ( 5.113 5.113 3.696) 8.120 2.663 ( -5.246 -5.246 1.294) 7.531 2.687 ( -2.954 -2.954 -1.289) 4.372 2.725 ( -2.578 -2.578 -0.911) 3.758 2.807 ( 3.375 3.375 2.651) 5.460 2.839 ( 0.329 0.329 1.448) 1.521 2.875 ( 2.283 2.283 0.602) 3.284 2.925 ( 1.439 1.439 -1.138) 2.331 2.950 ( -0.236 -0.236 0.037) 0.335 3.022 ( 3.248 3.248 -1.763) 4.920 3.053 ( -1.339 -1.339 9.664) 9.848 3.193 ( -0.999 -0.999 0.043) 1.414 3.204 ( 0.360 0.360 4.757) 4.784 3.207 ( -1.268 -1.268 0.083) 1.795 3.239 ( -0.142 -0.142 -1.130) 1.148 3.372 ( 2.070 2.070 8.681) 9.161 3.380 ( -3.064 -3.064 0.300) 4.344 3.405 ( -2.234 -2.234 0.457) 3.192 3.432 ( -0.930 -0.930 0.286) 1.347 3.516 ( -4.126 -4.126 0.385) 5.848 3.540 ( -1.449 -1.449 0.206) 2.059 3.589 ( 1.143 1.143 1.667) 2.322 3.593 ( 1.565 1.565 -4.383) 4.910 3.705 ( 3.208 3.208 -0.683) 4.588 3.757 ( 0.915 0.915 -1.357) 1.875 3.769 ( 1.727 1.727 -1.377) 2.804 3.827 ( 5.163 5.163 -2.423) 7.693 3.978 ( 3.616 3.616 -9.140) 10.473 4.021 ( 3.076 3.076 -2.522) 5.028 4.027 ( 0.130 0.130 -10.894) 10.896 4.070 ( -0.083 -0.083 -11.941) 11.941 4.208 ( 1.707 1.707 -6.596) 7.024 ======================= Grid point 58 (16/30) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 6.969 1.747 3.890) 8.170 0.521 ( 8.670 0.623 2.530) 9.053 0.634 ( 1.095 -0.519 -1.819) 2.186 0.656 ( 3.562 -1.515 -1.700) 4.228 0.728 ( -3.250 0.917 2.152) 4.004 0.763 ( -2.609 -1.445 0.555) 3.034 0.784 ( -3.242 0.218 0.760) 3.337 0.821 ( -1.119 -0.563 1.278) 1.789 0.839 ( 1.899 0.542 1.943) 2.770 0.867 ( 1.134 -0.329 2.087) 2.398 0.876 ( -0.194 -0.887 1.596) 1.837 0.899 ( 0.669 -0.155 0.711) 0.989 0.906 ( -0.364 0.885 -0.060) 0.959 0.926 ( 3.640 1.824 0.546) 4.107 0.941 ( 0.132 0.976 0.999) 1.403 0.953 ( 2.929 1.087 0.335) 3.142 0.996 ( 0.892 -0.831 0.607) 1.362 1.012 ( 1.232 0.202 1.766) 2.163 1.032 ( 2.121 0.078 0.321) 2.147 1.036 ( 1.525 -1.301 -0.382) 2.040 1.071 ( 0.658 1.754 -0.104) 1.876 1.092 ( -0.541 1.386 0.232) 1.506 1.100 ( 0.696 -0.366 0.218) 0.816 1.118 ( -0.610 0.892 -0.961) 1.447 1.123 ( 0.355 -0.832 0.725) 1.159 1.171 ( -0.840 0.448 -0.132) 0.961 1.174 ( -1.748 -0.893 0.640) 2.065 1.221 ( 0.837 -1.022 0.857) 1.574 1.240 ( 1.751 -0.082 0.461) 1.813 1.269 ( 1.045 1.662 -0.123) 1.968 1.298 ( 0.095 0.624 0.168) 0.654 1.326 ( 2.691 0.334 -1.324) 3.017 1.347 ( 1.642 -1.584 -0.948) 2.471 1.370 ( 1.867 -0.427 0.182) 1.924 1.386 ( 0.490 -0.117 1.106) 1.215 1.404 ( 2.509 0.252 0.364) 2.548 1.434 ( 0.966 -1.433 -0.254) 1.746 1.435 ( 0.675 0.639 -0.597) 1.105 1.447 ( -0.181 -0.145 -0.924) 0.953 1.471 ( 0.133 1.590 -0.184) 1.606 1.482 ( 1.500 -0.960 -1.836) 2.558 1.514 ( 1.188 1.003 -1.656) 2.271 1.536 ( 1.993 1.520 -0.982) 2.693 1.560 ( -2.089 0.920 0.794) 2.417 1.572 ( 2.168 0.811 -0.397) 2.348 1.591 ( -0.661 0.539 1.315) 1.567 1.599 ( -2.082 -2.726 -0.163) 3.434 1.664 ( -1.294 1.161 2.261) 2.853 1.694 ( -2.574 0.265 1.937) 3.233 1.781 ( -4.661 1.952 -1.648) 5.315 1.830 ( -1.740 -0.401 -3.061) 3.544 1.841 ( -2.504 0.060 -2.491) 3.533 1.909 ( 1.311 -4.626 0.751) 4.867 1.980 ( 1.040 -1.942 -1.822) 2.859 2.014 ( -3.511 -1.835 1.521) 4.243 2.027 ( 1.821 0.860 1.281) 2.386 2.050 ( -1.790 -0.703 0.150) 1.929 2.120 ( 0.270 2.707 -2.311) 3.570 2.141 ( 0.048 3.591 -0.122) 3.593 2.186 ( -3.521 0.878 -2.121) 4.203 2.341 ( 5.498 -3.090 1.376) 6.455 2.419 ( 2.094 -0.957 -1.532) 2.765 2.516 ( -4.744 -5.540 1.044) 7.368 2.571 ( -4.477 -3.615 -0.191) 5.758 2.613 ( 4.667 3.997 -1.399) 6.302 2.629 ( 6.373 3.553 -1.111) 7.381 2.664 ( 4.752 2.033 0.038) 5.169 2.697 ( -0.265 1.172 -0.185) 1.216 2.855 ( 2.497 0.247 1.277) 2.816 2.909 ( 2.144 2.058 1.772) 3.460 2.922 ( 5.679 0.323 1.243) 5.823 2.939 ( 0.086 -0.398 1.941) 1.983 2.966 ( 1.416 1.083 0.150) 1.789 3.003 ( -2.794 -0.111 6.314) 6.906 3.085 ( 1.232 1.651 -2.514) 3.250 3.146 ( -2.949 -1.933 -0.877) 3.633 3.181 ( -1.306 -0.729 0.247) 1.516 3.212 ( -0.702 -0.109 1.083) 1.295 3.223 ( -0.127 -1.181 3.752) 3.935 3.284 ( -4.457 -1.955 1.032) 4.975 3.400 ( 0.053 -2.689 0.869) 2.827 3.415 ( 1.035 -2.894 0.125) 3.076 3.442 ( 0.425 -2.604 3.712) 4.554 3.444 ( 0.295 -2.995 2.119) 3.681 3.517 ( -0.933 -2.236 0.282) 2.439 3.589 ( -1.170 2.308 1.210) 2.857 3.650 ( 3.502 0.150 -1.315) 3.744 3.741 ( -0.240 1.439 2.327) 2.747 3.775 ( 1.801 1.058 -1.427) 2.530 3.806 ( 1.358 -0.788 -1.401) 2.105 3.909 ( 2.700 1.371 2.445) 3.892 4.008 ( -1.402 1.808 -6.052) 6.470 4.043 ( 2.133 1.325 -10.485) 10.782 4.073 ( 0.146 -0.738 -10.966) 10.992 4.115 ( 5.307 7.437 -10.930) 14.246 4.230 ( 0.061 3.927 -8.291) 9.174 ======================= Grid point 59 (17/30) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -4.690 0.356 1.111) 4.833 0.636 ( 4.690 0.356 1.111) 4.833 0.672 ( -1.855 1.407 0.743) 2.444 0.672 ( 1.855 1.407 0.743) 2.443 0.683 ( -4.181 -0.884 1.659) 4.584 0.683 ( 4.181 -0.884 1.659) 4.584 0.763 ( -3.932 -2.723 -0.438) 4.803 0.763 ( 3.932 -2.723 -0.438) 4.803 0.867 ( -0.264 -1.278 -0.376) 1.358 0.867 ( 0.265 -1.278 -0.376) 1.358 0.880 ( -0.694 -1.332 1.263) 1.962 0.880 ( 0.694 -1.332 1.263) 1.962 0.910 ( -1.097 -0.748 2.948) 3.233 0.910 ( 1.097 -0.748 2.948) 3.233 0.977 ( -0.144 -0.012 1.331) 1.338 0.977 ( 0.144 -0.012 1.331) 1.338 1.025 ( -2.763 2.217 -0.421) 3.568 1.025 ( 2.763 2.217 -0.421) 3.568 1.056 ( -1.892 0.945 -0.890) 2.295 1.056 ( 1.892 0.945 -0.890) 2.295 1.089 ( -2.369 -1.748 0.285) 2.958 1.089 ( 2.369 -1.748 0.285) 2.958 1.125 ( -0.794 -0.594 -0.917) 1.350 1.125 ( 0.794 -0.594 -0.917) 1.350 1.143 ( -0.340 0.599 1.599) 1.741 1.143 ( 0.340 0.599 1.599) 1.741 1.181 ( -3.590 0.647 -1.435) 3.920 1.181 ( 3.590 0.647 -1.435) 3.920 1.267 ( -1.126 0.070 0.418) 1.203 1.267 ( 1.126 0.070 0.418) 1.203 1.354 ( -1.468 -0.913 -0.048) 1.730 1.354 ( 1.468 -0.913 -0.048) 1.730 1.373 ( -2.190 -0.860 -0.332) 2.376 1.373 ( 2.190 -0.860 -0.332) 2.376 1.403 ( -3.997 0.249 2.650) 4.803 1.403 ( 3.997 0.249 2.650) 4.803 1.444 ( -0.964 0.742 0.239) 1.240 1.444 ( 0.964 0.742 0.239) 1.240 1.466 ( -1.897 -0.609 -0.040) 1.992 1.466 ( 1.897 -0.609 -0.040) 1.992 1.498 ( -1.509 1.063 -0.218) 1.859 1.498 ( 1.509 1.063 -0.218) 1.859 1.544 ( -2.035 -2.409 -0.906) 3.281 1.544 ( 2.035 -2.409 -0.906) 3.281 1.591 ( -0.724 -0.087 -0.662) 0.985 1.591 ( 0.724 -0.087 -0.662) 0.985 1.634 ( -3.432 1.541 -0.729) 3.833 1.634 ( 3.432 1.541 -0.729) 3.833 1.680 ( -3.571 2.302 0.190) 4.253 1.680 ( 3.571 2.302 0.190) 4.253 1.809 ( -0.497 0.884 -2.939) 3.110 1.809 ( 0.497 0.884 -2.939) 3.110 1.949 ( -2.790 -3.538 1.144) 4.649 1.949 ( 2.790 -3.539 1.144) 4.649 2.011 ( -1.868 -1.244 -1.074) 2.488 2.011 ( 1.868 -1.244 -1.074) 2.488 2.099 ( -4.537 1.510 0.130) 4.784 2.099 ( 4.537 1.510 0.130) 4.784 2.132 ( -0.709 3.765 -1.233) 4.025 2.132 ( 0.709 3.765 -1.233) 4.025 2.443 ( -3.158 -5.862 0.103) 6.659 2.443 ( 3.157 -5.862 0.103) 6.659 2.461 ( -4.143 -5.227 0.531) 6.691 2.461 ( 4.144 -5.227 0.531) 6.691 2.688 ( -1.251 3.384 -0.203) 3.613 2.688 ( 1.251 3.384 -0.203) 3.613 2.701 ( -0.431 2.688 -0.373) 2.748 2.701 ( 0.431 2.688 -0.373) 2.748 2.930 ( -2.346 0.267 1.695) 2.906 2.930 ( 2.346 0.268 1.695) 2.906 2.944 ( -1.171 -0.266 3.886) 4.067 2.944 ( 1.171 -0.266 3.886) 4.067 2.983 ( -2.812 1.469 -1.020) 3.332 2.983 ( 2.812 1.469 -1.020) 3.332 3.097 ( -3.585 -1.102 -2.279) 4.389 3.097 ( 3.585 -1.102 -2.279) 4.389 3.198 ( -3.910 -0.524 1.969) 4.409 3.198 ( 3.910 -0.524 1.969) 4.409 3.218 ( -0.667 -1.053 3.550) 3.763 3.218 ( 0.667 -1.053 3.550) 3.762 3.401 ( -0.582 -4.509 0.850) 4.625 3.401 ( 0.582 -4.509 0.850) 4.625 3.461 ( -1.626 -4.194 -0.453) 4.521 3.461 ( 1.626 -4.194 -0.453) 4.521 3.544 ( -3.187 1.914 2.740) 4.618 3.544 ( 3.187 1.914 2.740) 4.618 3.713 ( -2.484 0.284 1.348) 2.841 3.713 ( 2.484 0.284 1.348) 2.841 3.808 ( -1.111 -0.125 -1.159) 1.611 3.808 ( 1.111 -0.125 -1.159) 1.611 3.962 ( -2.915 1.625 -0.342) 3.355 3.962 ( 2.915 1.625 -0.342) 3.355 4.069 ( -0.633 0.001 -10.793) 10.811 4.069 ( 0.633 0.001 -10.793) 10.811 4.201 ( -3.062 6.156 -10.326) 12.406 4.201 ( 3.062 6.156 -10.326) 12.406 ======================= Grid point 65 (18/30) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 3.693 3.693 1.098) 5.336 0.564 ( 4.521 4.521 1.894) 6.668 0.635 ( 0.957 0.957 -0.115) 1.358 0.648 ( 0.948 0.948 -0.718) 1.520 0.722 ( -1.814 -1.814 0.734) 2.668 0.730 ( -2.162 -2.162 1.653) 3.476 0.777 ( -1.224 -1.224 -0.396) 1.776 0.810 ( -1.238 -1.238 0.933) 1.984 0.817 ( -0.029 -0.029 4.038) 4.039 0.857 ( -5.157 -5.157 0.761) 7.333 0.858 ( 0.122 0.122 0.236) 0.292 0.885 ( -1.920 -1.920 -0.073) 2.716 0.889 ( 0.678 0.678 1.173) 1.515 0.933 ( -2.789 -2.789 2.372) 4.602 0.937 ( -0.904 -0.904 0.918) 1.573 0.959 ( 0.672 0.672 1.741) 1.983 0.994 ( 1.465 1.465 2.090) 2.943 1.019 ( 0.245 0.245 -1.300) 1.345 1.026 ( 1.661 1.661 0.470) 2.396 1.070 ( -0.235 -0.235 -0.718) 0.791 1.087 ( -1.433 -1.433 -0.625) 2.121 1.091 ( 0.774 0.774 -1.596) 1.936 1.103 ( 0.359 0.359 -1.141) 1.249 1.112 ( -3.067 -3.067 -0.875) 4.425 1.132 ( 3.556 3.556 -0.388) 5.044 1.176 ( 2.103 2.103 -1.241) 3.223 1.213 ( 0.613 0.613 0.405) 0.957 1.230 ( 1.507 1.507 0.270) 2.148 1.252 ( 1.257 1.257 2.095) 2.748 1.286 ( -0.477 -0.477 -0.448) 0.810 1.298 ( -0.196 -0.196 -1.262) 1.292 1.323 ( 0.945 0.945 2.610) 2.933 1.324 ( -0.789 -0.789 -0.363) 1.174 1.365 ( 0.660 0.660 1.267) 1.573 1.385 ( 0.841 0.841 0.220) 1.209 1.410 ( 0.160 0.160 -0.412) 0.470 1.420 ( -1.614 -1.614 1.612) 2.794 1.437 ( 1.720 1.720 -0.002) 2.433 1.457 ( 0.616 0.616 -0.885) 1.242 1.482 ( 0.481 0.481 -0.930) 1.152 1.490 ( 0.266 0.266 -1.042) 1.108 1.514 ( -0.680 -0.680 -0.613) 1.141 1.542 ( -1.901 -1.901 1.121) 2.913 1.560 ( 0.192 0.192 -1.522) 1.546 1.565 ( -1.334 -1.334 -0.935) 2.105 1.611 ( 4.063 4.063 -3.432) 6.692 1.624 ( 1.967 1.967 2.956) 4.059 1.678 ( 0.291 0.291 2.774) 2.804 1.700 ( -0.980 -0.980 1.290) 1.893 1.796 ( -1.636 -1.636 -0.252) 2.327 1.817 ( -0.005 -0.005 -3.179) 3.179 1.840 ( -0.679 -0.679 -2.161) 2.365 1.845 ( -0.483 -0.483 1.158) 1.344 1.960 ( -3.562 -3.562 1.370) 5.221 1.964 ( 0.550 0.550 -3.197) 3.290 2.024 ( -1.168 -1.168 -0.759) 1.818 2.059 ( 1.752 1.752 1.070) 2.699 2.157 ( 1.147 1.147 -2.832) 3.263 2.178 ( -2.026 -2.026 -0.802) 2.976 2.188 ( 0.916 0.916 -0.785) 1.515 2.301 ( -0.505 -0.505 1.579) 1.732 2.374 ( -3.052 -3.052 -1.224) 4.486 2.403 ( -4.876 -4.876 1.100) 6.984 2.441 ( -6.716 -6.716 0.099) 9.498 2.695 ( 4.177 4.177 -0.085) 5.908 2.703 ( 3.833 3.833 -0.712) 5.467 2.758 ( 5.017 5.017 -0.414) 7.107 2.769 ( 4.107 4.107 -1.629) 6.032 2.864 ( 0.956 0.956 1.808) 2.258 2.920 ( 0.026 0.026 0.297) 0.300 2.943 ( 0.864 0.864 2.709) 2.972 2.946 ( 1.416 1.416 1.358) 2.420 2.991 ( -1.256 -1.256 4.852) 5.167 2.998 ( 1.655 1.655 0.692) 2.441 3.078 ( -3.693 -3.693 -0.819) 5.287 3.104 ( -1.144 -1.144 -1.853) 2.460 3.165 ( -0.436 -0.436 0.720) 0.948 3.203 ( -0.482 -0.482 0.031) 0.682 3.213 ( 0.110 0.110 3.389) 3.393 3.240 ( -2.370 -2.370 0.718) 3.427 3.337 ( -2.318 -2.318 0.079) 3.279 3.354 ( -3.097 -3.097 2.063) 4.842 3.388 ( -0.890 -0.890 -1.370) 1.861 3.417 ( -1.917 -1.917 -0.458) 2.750 3.526 ( 3.028 3.028 4.876) 6.490 3.644 ( 0.918 0.918 0.551) 1.410 3.650 ( 1.435 1.435 2.341) 3.098 3.752 ( -0.583 -0.583 2.732) 2.854 3.779 ( 0.146 0.146 -1.406) 1.421 3.797 ( -0.416 -0.416 0.235) 0.633 3.956 ( 2.584 2.584 4.092) 5.486 4.021 ( -0.263 -0.263 -3.256) 3.277 4.067 ( 0.618 0.618 -10.719) 10.754 4.071 ( 0.545 0.545 -10.032) 10.061 4.243 ( 4.978 4.978 -11.787) 13.729 4.295 ( 2.174 2.174 -9.229) 9.727 ======================= Grid point 66 (19/30) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -3.660 -0.339 0.571) 3.720 0.640 ( 3.661 -0.338 0.571) 3.720 0.663 ( -1.915 -0.614 1.272) 2.380 0.663 ( 1.915 -0.614 1.272) 2.380 0.704 ( -4.909 1.293 0.465) 5.098 0.704 ( 4.909 1.293 0.466) 5.098 0.724 ( -3.436 -0.554 -0.024) 3.481 0.725 ( 3.436 -0.554 -0.024) 3.481 0.831 ( -1.011 -1.830 0.712) 2.209 0.831 ( 1.011 -1.831 0.712) 2.209 0.856 ( -0.806 -1.526 2.361) 2.925 0.856 ( 0.806 -1.526 2.361) 2.925 0.888 ( -0.836 -1.477 -0.366) 1.736 0.888 ( 0.836 -1.477 -0.366) 1.736 0.955 ( -1.164 -1.753 2.463) 3.240 0.955 ( 1.164 -1.753 2.463) 3.240 1.016 ( -0.919 -2.314 1.140) 2.739 1.016 ( 0.919 -2.314 1.140) 2.738 1.048 ( -1.169 -0.635 -0.369) 1.380 1.048 ( 1.169 -0.635 -0.369) 1.380 1.074 ( -1.046 -1.087 -0.985) 1.801 1.074 ( 1.046 -1.087 -0.985) 1.801 1.108 ( -0.371 0.687 -1.759) 1.924 1.108 ( 0.371 0.687 -1.759) 1.924 1.193 ( -1.831 2.736 -0.411) 3.317 1.193 ( 1.831 2.736 -0.411) 3.317 1.213 ( -0.398 2.030 -0.890) 2.252 1.213 ( 0.398 2.030 -0.890) 2.252 1.264 ( -0.716 -0.522 0.355) 0.954 1.264 ( 0.716 -0.522 0.355) 0.954 1.313 ( -0.639 -3.333 0.139) 3.397 1.313 ( 0.639 -3.333 0.140) 3.397 1.362 ( -1.959 0.206 2.298) 3.027 1.362 ( 1.959 0.206 2.298) 3.027 1.404 ( -0.402 0.731 0.706) 1.093 1.404 ( 0.402 0.731 0.706) 1.093 1.452 ( -2.352 -1.463 -0.260) 2.782 1.452 ( 2.352 -1.463 -0.260) 2.782 1.460 ( -0.728 0.616 -0.628) 1.142 1.460 ( 0.728 0.617 -0.628) 1.142 1.502 ( -1.232 0.051 -1.078) 1.638 1.502 ( 1.232 0.051 -1.078) 1.638 1.542 ( -0.526 0.224 -0.082) 0.577 1.542 ( 0.526 0.223 -0.082) 0.577 1.585 ( -4.646 1.799 1.075) 5.097 1.585 ( 4.646 1.800 1.075) 5.097 1.674 ( -1.254 1.747 1.475) 2.608 1.674 ( 1.254 1.747 1.475) 2.608 1.728 ( -4.317 1.807 -1.179) 4.826 1.728 ( 4.317 1.807 -1.179) 4.826 1.824 ( -0.975 0.776 -2.733) 3.003 1.824 ( 0.975 0.776 -2.733) 3.003 1.885 ( -3.558 -2.896 1.506) 4.829 1.885 ( 3.558 -2.896 1.506) 4.829 1.993 ( -1.903 -0.510 -2.511) 3.191 1.993 ( 1.903 -0.510 -2.511) 3.191 2.113 ( -3.572 -0.394 0.561) 3.637 2.113 ( 3.572 -0.394 0.561) 3.637 2.180 ( -1.114 0.569 -2.432) 2.734 2.180 ( 1.114 0.569 -2.432) 2.734 2.322 ( -2.172 -5.193 1.308) 5.779 2.322 ( 2.173 -5.193 1.308) 5.779 2.359 ( -1.110 -3.838 0.180) 3.999 2.359 ( 1.109 -3.837 0.179) 3.998 2.769 ( -2.763 4.809 -0.293) 5.554 2.769 ( 2.763 4.809 -0.293) 5.554 2.781 ( -2.977 4.902 -0.808) 5.792 2.781 ( 2.977 4.902 -0.808) 5.792 2.917 ( -1.912 -1.265 2.627) 3.486 2.917 ( 1.912 -1.265 2.627) 3.486 2.952 ( -1.002 0.554 3.106) 3.310 2.952 ( 1.002 0.554 3.106) 3.310 2.997 ( -2.811 -0.536 -0.859) 2.988 2.997 ( 2.811 -0.536 -0.859) 2.988 3.050 ( -3.190 -3.414 -1.261) 4.839 3.050 ( 3.190 -3.414 -1.261) 4.839 3.188 ( -2.421 -0.041 1.152) 2.681 3.188 ( 2.421 -0.041 1.152) 2.681 3.210 ( -0.403 0.281 1.927) 1.989 3.210 ( 0.404 0.281 1.927) 1.989 3.320 ( -0.416 -3.469 1.431) 3.775 3.320 ( 0.416 -3.469 1.431) 3.776 3.387 ( -0.878 -2.818 -1.833) 3.474 3.387 ( 0.878 -2.818 -1.833) 3.474 3.598 ( -3.494 3.541 3.350) 5.998 3.598 ( 3.494 3.541 3.350) 5.998 3.715 ( -2.932 -0.868 2.403) 3.889 3.715 ( 2.932 -0.868 2.403) 3.889 3.788 ( -0.564 -0.995 -0.358) 1.198 3.788 ( 0.564 -0.995 -0.358) 1.198 4.000 ( -1.827 1.594 1.487) 2.845 4.000 ( 1.827 1.594 1.487) 2.845 4.075 ( -0.241 0.357 -10.571) 10.580 4.075 ( 0.241 0.357 -10.571) 10.580 4.305 ( -1.294 3.856 -10.467) 11.229 4.305 ( 1.294 3.857 -10.467) 11.229 ======================= Grid point 76 (20/30) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 0.000 0.000 1.254) 1.254 0.626 ( 0.000 0.000 1.254) 1.254 0.663 ( 0.000 0.000 0.868) 0.868 0.663 ( 0.000 0.000 0.868) 0.868 0.698 ( 0.000 0.000 -0.119) 0.119 0.698 ( 0.000 0.000 -0.119) 0.119 0.766 ( 0.000 0.000 -2.479) 2.479 0.766 ( 0.001 0.001 -2.479) 2.479 0.790 ( -0.001 -0.001 2.257) 2.257 0.790 ( 0.000 0.000 2.257) 2.257 0.827 ( -0.000 -0.000 3.439) 3.439 0.827 ( 0.000 0.000 3.439) 3.439 0.871 ( -0.000 -0.000 -1.840) 1.840 0.871 ( 0.000 0.000 -1.840) 1.840 0.950 ( 0.000 0.000 2.739) 2.739 0.950 ( 0.000 0.000 2.739) 2.739 0.970 ( -0.000 -0.000 1.337) 1.337 0.970 ( 0.000 0.000 1.337) 1.337 1.039 ( 0.000 0.000 -1.057) 1.057 1.039 ( 0.000 0.000 -1.057) 1.057 1.066 ( 0.000 0.000 0.351) 0.351 1.066 ( 0.000 0.000 0.351) 0.351 1.121 ( 0.000 0.000 -2.159) 2.159 1.121 ( 0.000 0.000 -2.159) 2.159 1.223 ( 0.000 0.000 -0.712) 0.712 1.223 ( 0.000 0.000 -0.712) 0.712 1.241 ( -0.000 -0.000 0.176) 0.176 1.241 ( -0.000 -0.000 0.176) 0.176 1.255 ( -0.000 -0.000 -0.379) 0.379 1.255 ( 0.000 0.000 -0.379) 0.379 1.268 ( 0.000 0.000 0.176) 0.176 1.268 ( 0.000 0.000 0.176) 0.176 1.369 ( 0.000 0.000 4.157) 4.157 1.369 ( 0.000 0.000 4.157) 4.157 1.413 ( -0.000 -0.000 -0.323) 0.323 1.413 ( 0.000 0.000 -0.323) 0.323 1.429 ( 0.000 0.000 -0.065) 0.065 1.429 ( 0.000 0.000 -0.065) 0.065 1.489 ( -0.000 -0.000 -1.074) 1.074 1.489 ( 0.000 0.000 -1.074) 1.074 1.497 ( 0.000 0.000 -0.982) 0.982 1.497 ( 0.000 0.000 -0.982) 0.982 1.516 ( -0.000 -0.000 -1.821) 1.821 1.516 ( 0.000 0.000 -1.821) 1.821 1.655 ( 0.000 0.000 2.224) 2.224 1.655 ( 0.002 0.002 2.224) 2.224 1.669 ( -0.002 -0.002 2.891) 2.891 1.669 ( 0.000 0.000 2.891) 2.891 1.741 ( 0.000 0.000 -1.292) 1.292 1.741 ( 0.000 0.000 -1.292) 1.292 1.839 ( -0.000 -0.000 -3.275) 3.275 1.839 ( -0.000 -0.000 -3.275) 3.275 1.851 ( -0.000 -0.000 2.006) 2.006 1.851 ( 0.000 0.000 2.006) 2.006 1.991 ( 0.000 0.000 -3.198) 3.198 1.991 ( 0.000 0.000 -3.198) 3.198 2.100 ( 0.000 0.000 0.089) 0.089 2.100 ( 0.000 0.000 0.089) 0.089 2.168 ( 0.000 0.000 -3.145) 3.145 2.168 ( 0.000 0.000 -3.145) 3.145 2.273 ( 0.000 0.000 2.131) 2.131 2.273 ( 0.000 0.000 2.131) 2.131 2.326 ( 0.000 0.000 0.163) 0.163 2.326 ( 0.000 0.000 0.163) 0.163 2.843 ( -0.000 -0.000 0.113) 0.113 2.843 ( 0.000 0.000 0.113) 0.113 2.853 ( 0.000 0.000 -0.864) 0.864 2.853 ( 0.000 0.000 -0.864) 0.864 2.886 ( 0.000 0.000 2.133) 2.133 2.886 ( -0.000 -0.000 2.133) 2.133 2.958 ( 0.000 0.000 2.969) 2.969 2.958 ( 0.000 0.000 2.969) 2.969 2.984 ( -0.000 -0.000 0.155) 0.155 2.984 ( 0.000 0.000 0.155) 0.155 2.993 ( -0.000 -0.000 -1.689) 1.689 2.993 ( 0.000 0.000 -1.689) 1.689 3.194 ( 0.000 0.000 1.273) 1.273 3.194 ( 0.000 0.000 1.273) 1.273 3.217 ( 0.000 0.000 1.430) 1.430 3.217 ( 0.000 0.000 1.430) 1.430 3.281 ( -0.000 -0.000 1.567) 1.567 3.281 ( 0.000 0.000 1.567) 1.567 3.357 ( 0.000 0.000 -2.242) 2.242 3.357 ( 0.000 0.000 -2.242) 2.242 3.662 ( -0.000 -0.000 2.824) 2.824 3.662 ( 0.002 0.002 2.824) 2.824 3.680 ( -0.001 -0.001 3.176) 3.176 3.680 ( -0.000 -0.000 3.176) 3.176 3.779 ( 0.000 0.000 -0.136) 0.136 3.779 ( 0.000 0.000 -0.136) 0.136 4.016 ( 0.000 0.000 2.440) 2.440 4.016 ( 0.000 0.000 2.440) 2.440 4.078 ( -0.000 -0.000 -10.618) 10.618 4.078 ( 0.000 0.000 -10.618) 10.618 4.344 ( 0.000 0.000 -10.407) 10.407 4.344 ( 0.000 0.000 -10.407) 10.407 ======================= Grid point 98 (21/30) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( 0.000 0.000 -7.150) 7.150 0.362 ( 0.000 0.000 -7.150) 7.150 0.362 ( 0.000 0.000 7.150) 7.150 0.362 ( 0.000 0.000 7.150) 7.150 0.727 ( -0.000 0.000 -12.205) 12.205 0.727 ( 0.000 0.000 12.205) 12.205 0.810 ( 0.000 0.000 -4.032) 4.032 0.810 ( 0.000 0.000 -4.032) 4.032 0.810 ( 0.000 0.000 4.032) 4.032 0.810 ( 0.000 0.000 4.032) 4.032 0.901 ( 0.000 0.000 -2.447) 2.447 0.901 ( 0.000 0.000 -2.447) 2.447 0.901 ( -0.000 0.000 2.447) 2.447 0.901 ( 0.000 0.000 2.447) 2.447 0.939 ( -0.000 0.000 -2.006) 2.006 0.939 ( -0.000 0.000 2.006) 2.006 1.016 ( 0.000 0.000 -1.268) 1.268 1.016 ( -0.000 -0.000 1.268) 1.268 1.057 ( -0.000 -0.000 -1.749) 1.749 1.057 ( 0.000 0.000 -1.749) 1.749 1.057 ( 0.000 0.000 1.749) 1.749 1.057 ( -0.000 0.000 1.749) 1.749 1.093 ( 0.000 0.000 -3.329) 3.329 1.093 ( -0.000 0.000 3.329) 3.329 1.186 ( 0.000 0.000 -2.122) 2.122 1.186 ( 0.000 0.000 2.122) 2.122 1.190 ( 0.000 0.000 -2.622) 2.622 1.190 ( 0.000 0.000 -2.622) 2.622 1.190 ( 0.000 0.000 2.622) 2.622 1.190 ( 0.000 0.000 2.622) 2.622 1.220 ( 0.000 0.000 -0.820) 0.820 1.220 ( 0.000 0.000 0.820) 0.820 1.325 ( 0.000 0.000 -7.075) 7.075 1.325 ( -0.000 0.000 7.075) 7.075 1.339 ( 0.000 0.000 -0.499) 0.499 1.339 ( 0.000 0.000 0.499) 0.499 1.399 ( 0.000 0.000 -0.701) 0.701 1.399 ( 0.000 0.000 -0.701) 0.701 1.399 ( 0.000 0.000 0.701) 0.701 1.399 ( 0.000 0.000 0.701) 0.701 1.410 ( 0.000 0.000 -1.909) 1.909 1.410 ( 0.000 0.000 1.909) 1.909 1.567 ( 0.000 0.000 -0.486) 0.486 1.567 ( -0.000 0.000 -0.486) 0.486 1.567 ( 0.000 0.000 0.486) 0.486 1.567 ( 0.000 0.000 0.486) 0.486 1.752 ( 0.000 0.000 -7.950) 7.950 1.752 ( 0.000 0.000 7.950) 7.950 1.805 ( 0.000 0.000 -6.077) 6.077 1.805 ( 0.000 0.000 6.077) 6.077 1.880 ( 0.000 0.000 -5.282) 5.282 1.880 ( 0.000 0.000 5.282) 5.282 2.010 ( 0.000 0.000 -2.034) 2.034 2.010 ( 0.000 0.000 -2.034) 2.034 2.010 ( 0.000 0.000 2.034) 2.034 2.010 ( 0.000 0.000 2.034) 2.034 2.138 ( -0.000 0.000 -4.678) 4.678 2.138 ( -0.000 0.000 4.678) 4.678 2.188 ( -0.000 -0.000 -0.160) 0.160 2.188 ( 0.000 0.000 0.160) 0.160 2.203 ( -0.000 -0.000 -1.465) 1.465 2.203 ( 0.000 0.000 -1.465) 1.465 2.203 ( -0.000 0.000 1.465) 1.465 2.203 ( 0.000 0.000 1.465) 1.465 2.548 ( 0.000 0.000 -11.037) 11.037 2.548 ( 0.000 0.000 11.037) 11.037 2.799 ( 0.000 0.000 -0.169) 0.169 2.799 ( 0.000 0.000 0.169) 0.169 2.815 ( 0.000 0.000 -4.163) 4.163 2.815 ( 0.000 0.000 -4.163) 4.163 2.815 ( 0.000 0.000 4.163) 4.163 2.815 ( 0.000 0.000 4.163) 4.163 2.921 ( 0.000 0.000 -2.037) 2.037 2.921 ( 0.000 0.000 2.037) 2.037 3.209 ( -0.000 -0.000 -1.318) 1.318 3.209 ( 0.000 0.000 -1.318) 1.318 3.209 ( 0.000 0.000 1.318) 1.318 3.209 ( 0.000 0.000 1.318) 1.318 3.489 ( 0.000 0.000 -9.405) 9.405 3.489 ( -0.000 0.000 9.405) 9.405 3.534 ( -0.000 0.000 -10.611) 10.611 3.534 ( -0.000 0.000 10.611) 10.611 3.557 ( 0.000 0.000 -1.053) 1.053 3.557 ( -0.000 0.000 -1.053) 1.053 3.557 ( 0.000 0.000 1.053) 1.053 3.557 ( 0.000 0.000 1.053) 1.053 3.662 ( -0.000 0.000 -2.680) 2.680 3.662 ( 0.000 0.000 -2.680) 2.680 3.662 ( -0.000 -0.000 2.680) 2.680 3.662 ( 0.000 0.000 2.680) 2.680 3.690 ( 0.000 0.000 -17.679) 17.679 3.690 ( -0.000 0.000 17.679) 17.679 3.750 ( -0.000 0.000 -13.998) 13.998 3.750 ( -0.000 0.000 13.998) 13.998 4.079 ( -0.000 0.000 -4.837) 4.837 4.079 ( 0.000 0.000 4.837) 4.837 ======================= Grid point 100 (22/30) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 6.644 0.000 -5.059) 8.351 0.439 ( 6.644 0.000 5.059) 8.351 0.486 ( 8.077 0.000 -4.735) 9.363 0.486 ( 8.077 0.000 4.735) 9.363 0.728 ( 2.823 0.000 -5.120) 5.847 0.728 ( 2.823 0.000 5.120) 5.847 0.811 ( -0.703 0.000 -1.158) 1.355 0.811 ( -0.703 0.000 1.158) 1.355 0.829 ( 0.906 0.000 -1.537) 1.784 0.829 ( 0.906 0.000 1.537) 1.784 0.900 ( -0.193 0.000 -1.608) 1.619 0.900 ( -0.193 0.000 1.608) 1.619 0.915 ( 1.938 0.000 -3.692) 4.170 0.915 ( 1.938 0.000 3.692) 4.170 0.936 ( -1.049 0.000 -0.935) 1.406 0.936 ( -1.049 0.000 0.935) 1.406 0.985 ( -0.228 0.000 -0.937) 0.964 0.985 ( -0.228 0.000 0.937) 0.964 1.046 ( -1.006 0.000 -0.036) 1.007 1.046 ( -1.006 0.000 0.037) 1.007 1.101 ( -1.078 0.000 -1.301) 1.689 1.101 ( -1.078 0.000 1.301) 1.689 1.114 ( 2.401 0.000 -0.184) 2.408 1.114 ( 2.401 0.000 0.184) 2.408 1.172 ( 0.686 0.000 -0.021) 0.686 1.172 ( 0.686 0.000 0.021) 0.686 1.190 ( -1.727 0.000 -0.724) 1.873 1.190 ( -1.727 0.000 0.724) 1.873 1.215 ( 1.925 0.000 -1.304) 2.325 1.215 ( 1.925 0.000 1.304) 2.325 1.225 ( 3.661 0.000 -2.491) 4.428 1.225 ( 3.661 0.000 2.491) 4.428 1.327 ( -0.181 0.000 -0.599) 0.626 1.327 ( -0.181 0.000 0.599) 0.626 1.357 ( 2.702 0.000 -4.500) 5.249 1.357 ( 2.702 0.000 4.500) 5.249 1.407 ( 1.230 0.000 -0.433) 1.304 1.407 ( 1.230 0.000 0.433) 1.304 1.426 ( 1.859 0.000 -1.965) 2.705 1.426 ( 1.859 0.000 1.965) 2.705 1.448 ( 2.033 0.000 -0.049) 2.033 1.448 ( 2.033 0.000 0.049) 2.033 1.535 ( -2.346 0.000 -1.403) 2.733 1.535 ( -2.346 0.000 1.403) 2.733 1.575 ( 0.309 0.000 -0.034) 0.311 1.575 ( 0.309 0.000 0.035) 0.311 1.748 ( -0.503 0.000 -4.771) 4.798 1.748 ( -0.503 0.000 4.771) 4.798 1.777 ( -2.648 0.000 -5.793) 6.370 1.777 ( -2.648 0.000 5.793) 6.370 1.836 ( -3.330 0.000 -5.053) 6.051 1.836 ( -3.330 0.000 5.053) 6.051 2.000 ( -1.022 0.000 -1.424) 1.753 2.000 ( -1.022 0.000 1.424) 1.753 2.025 ( 0.714 0.000 -1.785) 1.922 2.025 ( 0.714 0.000 1.785) 1.922 2.123 ( -3.505 0.000 -0.369) 3.524 2.123 ( -3.505 0.000 0.369) 3.524 2.136 ( -0.684 0.000 -3.484) 3.550 2.136 ( -0.684 0.000 3.484) 3.550 2.275 ( 6.013 0.000 -0.967) 6.091 2.275 ( 6.013 0.000 0.967) 6.091 2.331 ( 10.586 0.000 -1.369) 10.674 2.331 ( 10.586 0.000 1.369) 10.674 2.589 ( 3.133 0.000 -7.885) 8.485 2.589 ( 3.133 0.000 7.885) 8.485 2.744 ( -4.638 0.000 -0.783) 4.704 2.744 ( -4.638 0.000 0.783) 4.704 2.838 ( 1.831 0.000 -0.206) 1.842 2.838 ( 1.831 0.000 0.206) 1.842 2.864 ( 4.140 0.000 -2.642) 4.911 2.864 ( 4.140 0.000 2.642) 4.911 2.945 ( 2.474 0.000 -0.272) 2.489 2.945 ( 2.474 0.000 0.272) 2.489 3.199 ( -1.959 0.000 -0.756) 2.100 3.199 ( -1.959 0.000 0.756) 2.100 3.205 ( -0.574 0.000 -0.315) 0.655 3.205 ( -0.574 0.000 0.315) 0.655 3.386 ( -5.889 0.000 -7.499) 9.535 3.386 ( -5.889 0.000 7.499) 9.535 3.471 ( -1.603 0.000 -1.549) 2.229 3.471 ( -1.603 0.000 1.549) 2.229 3.562 ( -0.417 0.000 -0.330) 0.532 3.562 ( -0.417 0.000 0.330) 0.532 3.610 ( -0.511 0.000 -3.569) 3.605 3.610 ( -0.511 0.000 3.569) 3.605 3.642 ( 0.788 0.000 -13.437) 13.460 3.642 ( 0.788 0.000 13.437) 13.460 3.724 ( 4.515 0.000 -6.167) 7.643 3.724 ( 4.515 0.000 6.167) 7.643 3.758 ( 5.827 0.000 -8.044) 9.933 3.758 ( 5.827 0.000 8.044) 9.933 3.793 ( 2.521 0.000 -11.124) 11.406 3.793 ( 2.521 0.000 11.124) 11.406 4.071 ( -0.806 0.000 -5.215) 5.277 4.071 ( -0.806 0.000 5.215) 5.277 ======================= Grid point 102 (23/30) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 5.221 0.000 -2.091) 5.624 0.571 ( 5.221 0.000 2.091) 5.624 0.602 ( 5.863 0.000 -2.467) 6.361 0.602 ( 5.863 0.000 2.467) 6.361 0.767 ( -3.500 0.000 -1.209) 3.703 0.767 ( -3.500 0.000 1.209) 3.703 0.813 ( -2.187 0.000 -0.969) 2.393 0.813 ( -2.187 0.000 0.969) 2.393 0.849 ( 4.950 0.000 -1.504) 5.173 0.849 ( 4.950 0.000 1.504) 5.173 0.898 ( 0.671 0.000 -0.353) 0.758 0.898 ( 0.671 0.000 0.353) 0.758 0.928 ( 1.256 0.000 -0.042) 1.256 0.928 ( 1.256 0.000 0.042) 1.256 0.967 ( 2.010 0.000 -1.857) 2.737 0.967 ( 2.010 0.000 1.857) 2.737 0.996 ( 0.328 0.000 -0.251) 0.413 0.996 ( 0.328 0.000 0.251) 0.413 1.044 ( -2.831 0.000 -0.221) 2.840 1.044 ( -2.831 0.000 0.221) 2.840 1.066 ( 3.938 0.000 -1.094) 4.088 1.066 ( 3.938 0.000 1.094) 4.088 1.110 ( -0.901 0.000 -0.000) 0.901 1.110 ( -0.901 0.000 0.000) 0.901 1.154 ( -1.949 0.000 -0.076) 1.951 1.154 ( -1.949 0.000 0.076) 1.951 1.219 ( 0.743 0.000 -2.710) 2.810 1.219 ( 0.743 0.000 2.710) 2.810 1.270 ( 1.633 0.000 -1.112) 1.976 1.270 ( 1.633 0.000 1.112) 1.976 1.295 ( 3.501 0.000 -4.103) 5.394 1.295 ( 3.501 0.000 4.103) 5.394 1.348 ( 3.102 0.000 -3.053) 4.352 1.348 ( 3.102 0.000 3.053) 4.352 1.404 ( 1.039 0.000 -0.021) 1.040 1.404 ( 1.039 0.000 0.021) 1.040 1.434 ( 0.122 0.000 -0.345) 0.366 1.434 ( 0.122 0.000 0.345) 0.366 1.453 ( 2.307 0.000 -0.018) 2.307 1.453 ( 2.307 0.000 0.018) 2.307 1.460 ( 1.271 0.000 -1.812) 2.214 1.460 ( 1.271 0.000 1.812) 2.214 1.544 ( 1.421 0.000 -0.146) 1.428 1.544 ( 1.421 0.000 0.146) 1.428 1.571 ( 0.030 0.000 -0.462) 0.463 1.571 ( 0.030 0.000 0.462) 0.463 1.684 ( -5.865 0.000 -3.879) 7.032 1.684 ( -5.865 0.000 3.879) 7.032 1.728 ( -1.986 0.000 -5.229) 5.593 1.728 ( -1.986 0.000 5.229) 5.593 1.772 ( -3.340 0.000 -3.916) 5.147 1.772 ( -3.340 0.000 3.916) 5.147 2.000 ( 1.509 0.000 -1.034) 1.829 2.000 ( 1.509 0.000 1.034) 1.829 2.030 ( -0.069 0.000 -1.770) 1.772 2.030 ( -0.069 0.000 1.770) 1.772 2.061 ( -2.243 0.000 -0.948) 2.435 2.061 ( -2.243 0.000 0.948) 2.435 2.110 ( -2.141 0.000 -2.704) 3.449 2.110 ( -2.141 0.000 2.704) 3.449 2.406 ( 6.675 0.000 -0.736) 6.715 2.406 ( 6.675 0.000 0.736) 6.715 2.544 ( 8.475 0.000 -1.648) 8.634 2.544 ( 8.475 0.000 1.648) 8.634 2.607 ( -2.468 0.000 -0.111) 2.470 2.607 ( -2.468 0.000 0.111) 2.470 2.676 ( -0.469 0.000 -0.529) 0.707 2.676 ( -0.469 0.000 0.529) 0.707 2.879 ( 2.416 0.000 -0.917) 2.584 2.879 ( 2.416 0.000 0.917) 2.584 2.953 ( 4.121 0.000 -0.788) 4.196 2.953 ( 4.121 0.000 0.788) 4.196 2.997 ( 1.582 0.000 -3.341) 3.697 2.997 ( 1.582 0.000 3.341) 3.697 3.105 ( -5.587 0.000 -4.002) 6.872 3.105 ( -5.587 0.000 4.002) 6.872 3.204 ( 0.973 0.000 -1.780) 2.029 3.204 ( 0.973 0.000 1.780) 2.029 3.322 ( -2.280 0.000 -0.532) 2.341 3.322 ( -2.280 0.000 0.532) 2.341 3.468 ( 1.179 0.000 -0.371) 1.236 3.468 ( 1.179 0.000 0.371) 1.236 3.538 ( -1.642 0.000 -0.858) 1.853 3.538 ( -1.642 0.000 0.858) 1.853 3.610 ( 1.173 0.000 -4.694) 4.838 3.610 ( 1.173 0.000 4.694) 4.838 3.663 ( 0.469 0.000 -13.711) 13.719 3.663 ( 0.469 0.000 13.711) 13.719 3.809 ( 3.163 0.000 -8.024) 8.625 3.809 ( 3.163 0.000 8.024) 8.625 3.826 ( 1.065 0.000 -10.269) 10.324 3.826 ( 1.065 0.000 10.269) 10.324 3.869 ( 5.441 0.000 -1.625) 5.679 3.869 ( 5.441 0.000 1.625) 5.679 4.043 ( -2.315 0.000 -4.647) 5.192 4.043 ( -2.315 0.000 4.647) 5.192 ======================= Grid point 104 (24/30) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -3.622 0.000 -0.075) 3.622 0.658 ( -3.622 0.000 0.075) 3.622 0.658 ( 3.622 0.000 -0.075) 3.622 0.658 ( 3.622 0.000 0.075) 3.622 0.744 ( -4.114 0.000 -2.690) 4.915 0.744 ( 4.114 0.000 -2.690) 4.915 0.744 ( -4.114 0.000 2.690) 4.915 0.744 ( 4.114 0.000 2.690) 4.915 0.889 ( -1.393 0.000 -0.420) 1.455 0.889 ( 1.393 0.000 -0.420) 1.455 0.889 ( -1.393 0.000 0.420) 1.455 0.889 ( 1.393 0.000 0.420) 1.455 0.986 ( -0.929 0.000 -0.727) 1.180 0.986 ( 0.929 0.000 -0.727) 1.180 0.986 ( -0.929 0.000 0.727) 1.180 0.986 ( 0.929 0.000 0.727) 1.180 1.000 ( -1.624 0.000 -0.096) 1.627 1.000 ( -1.625 0.000 0.096) 1.627 1.000 ( 1.624 0.000 -0.096) 1.627 1.000 ( 1.624 0.000 0.096) 1.627 1.111 ( -1.450 0.000 -0.494) 1.532 1.111 ( 1.450 0.000 -0.494) 1.532 1.111 ( -1.450 0.000 0.494) 1.532 1.111 ( 1.450 0.000 0.494) 1.532 1.174 ( -4.772 0.000 -1.585) 5.028 1.174 ( -4.772 0.000 1.585) 5.028 1.174 ( 4.772 0.000 -1.585) 5.028 1.174 ( 4.772 0.000 1.585) 5.028 1.299 ( -1.788 0.000 -3.426) 3.864 1.299 ( 1.788 0.000 -3.426) 3.864 1.299 ( -1.788 0.000 3.426) 3.864 1.299 ( 1.788 0.000 3.426) 3.864 1.425 ( -1.588 0.000 -1.206) 1.994 1.425 ( 1.588 0.000 -1.206) 1.994 1.425 ( -1.588 0.000 1.206) 1.994 1.425 ( 1.588 0.000 1.206) 1.994 1.451 ( -1.668 0.000 -0.224) 1.683 1.451 ( 1.668 0.000 -0.224) 1.683 1.451 ( -1.668 0.000 0.224) 1.683 1.451 ( 1.668 0.000 0.224) 1.683 1.523 ( -5.354 0.000 -2.532) 5.922 1.523 ( 5.354 0.000 -2.532) 5.922 1.523 ( -5.354 0.000 2.532) 5.922 1.523 ( 5.354 0.000 2.532) 5.922 1.584 ( -1.975 0.000 -0.009) 1.975 1.584 ( -1.975 0.000 0.009) 1.975 1.584 ( 1.975 0.000 -0.009) 1.975 1.584 ( 1.975 0.000 0.009) 1.975 1.718 ( -1.531 0.000 -4.234) 4.503 1.718 ( 1.531 0.000 -4.234) 4.503 1.718 ( -1.531 0.000 4.234) 4.503 1.718 ( 1.531 0.000 4.234) 4.503 2.029 ( -0.086 0.000 -1.510) 1.512 2.029 ( 0.086 0.000 -1.510) 1.512 2.029 ( -0.086 0.000 1.510) 1.512 2.029 ( 0.086 0.000 1.510) 1.512 2.058 ( -2.614 0.000 -0.888) 2.760 2.058 ( 2.614 0.000 -0.888) 2.760 2.058 ( -2.613 0.000 0.888) 2.760 2.058 ( 2.614 0.000 0.888) 2.760 2.519 ( -4.666 0.000 -0.340) 4.678 2.519 ( -4.666 0.000 0.340) 4.678 2.519 ( 4.666 0.000 -0.340) 4.679 2.519 ( 4.666 0.000 0.340) 4.678 2.661 ( -2.395 0.000 -1.074) 2.625 2.661 ( 2.395 0.000 -1.074) 2.625 2.661 ( -2.395 0.000 1.074) 2.625 2.661 ( 2.395 0.000 1.074) 2.625 2.944 ( -3.958 0.000 -0.051) 3.958 2.944 ( -3.958 0.000 0.051) 3.958 2.944 ( 3.958 0.000 -0.051) 3.958 2.944 ( 3.958 0.000 0.051) 3.958 3.035 ( -2.658 0.000 -4.167) 4.943 3.035 ( 2.658 0.000 -4.167) 4.943 3.035 ( -2.658 0.000 4.167) 4.943 3.035 ( 2.658 0.000 4.167) 4.943 3.258 ( -3.892 0.000 -2.167) 4.455 3.258 ( 3.892 0.000 -2.167) 4.455 3.258 ( -3.892 0.000 2.167) 4.455 3.258 ( 3.892 0.000 2.167) 4.455 3.503 ( -1.954 0.000 -1.149) 2.267 3.503 ( 1.954 0.000 -1.149) 2.267 3.503 ( -1.954 0.000 1.149) 2.267 3.503 ( 1.954 0.000 1.149) 2.267 3.647 ( -1.949 0.000 -9.258) 9.461 3.647 ( 1.949 0.000 -9.258) 9.461 3.647 ( -1.949 0.000 9.258) 9.461 3.647 ( 1.949 0.000 9.258) 9.461 3.838 ( -0.275 0.000 -9.369) 9.373 3.838 ( 0.275 0.000 -9.369) 9.373 3.838 ( -0.275 0.000 9.369) 9.373 3.838 ( 0.275 0.000 9.369) 9.373 3.973 ( -4.725 0.000 -2.329) 5.268 3.973 ( 4.725 0.000 -2.329) 5.268 3.973 ( -4.725 0.000 2.330) 5.268 3.973 ( 4.725 0.000 2.329) 5.268 ======================= Grid point 114 (25/30) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 3.270 3.270 -3.522) 5.813 0.455 ( 3.270 3.270 3.522) 5.813 0.555 ( 3.456 3.456 -4.169) 6.424 0.555 ( 3.456 3.456 4.169) 6.424 0.773 ( 5.391 5.391 -2.127) 7.915 0.773 ( 5.391 5.391 2.127) 7.915 0.800 ( -0.889 -0.889 -1.406) 1.886 0.800 ( -0.889 -0.889 1.406) 1.886 0.846 ( 0.543 0.543 -1.783) 1.941 0.846 ( 0.543 0.543 1.783) 1.941 0.910 ( 0.478 0.478 -2.822) 2.902 0.910 ( 0.478 0.478 2.822) 2.902 0.913 ( 0.101 0.101 -2.247) 2.251 0.913 ( 0.101 0.101 2.247) 2.251 0.931 ( -1.095 -1.095 -1.559) 2.197 0.931 ( -1.095 -1.095 1.559) 2.197 0.982 ( 0.957 0.957 -1.264) 1.852 0.982 ( 0.957 0.957 1.264) 1.852 1.035 ( -0.169 -0.169 -2.683) 2.694 1.035 ( -0.169 -0.169 2.683) 2.694 1.088 ( -0.801 -0.801 -1.200) 1.650 1.088 ( -0.801 -0.801 1.200) 1.650 1.129 ( -1.095 -1.095 -0.719) 1.707 1.129 ( -1.095 -1.095 0.719) 1.707 1.169 ( -1.548 -1.548 -1.711) 2.778 1.169 ( -1.548 -1.548 1.711) 2.778 1.191 ( 1.346 1.346 -0.173) 1.911 1.191 ( 1.346 1.346 0.173) 1.911 1.223 ( 1.669 1.669 -0.244) 2.373 1.223 ( 1.669 1.669 0.244) 2.373 1.256 ( 3.419 3.419 -2.426) 5.409 1.256 ( 3.419 3.419 2.426) 5.409 1.319 ( -0.223 -0.223 -1.173) 1.215 1.319 ( -0.223 -0.223 1.173) 1.215 1.384 ( 2.101 2.101 -2.552) 3.917 1.384 ( 2.101 2.101 2.552) 3.917 1.414 ( 0.623 0.623 -0.884) 1.248 1.414 ( 0.623 0.623 0.884) 1.248 1.448 ( 0.715 0.715 -0.646) 1.200 1.448 ( 0.715 0.715 0.646) 1.200 1.455 ( -0.090 -0.090 -1.437) 1.443 1.455 ( -0.090 -0.090 1.437) 1.443 1.511 ( 0.198 0.198 -0.461) 0.539 1.511 ( 0.198 0.198 0.461) 0.539 1.587 ( 0.079 0.079 -0.179) 0.210 1.587 ( 0.079 0.079 0.179) 0.210 1.729 ( -0.727 -0.727 -1.257) 1.624 1.729 ( -0.727 -0.727 1.257) 1.624 1.774 ( -2.203 -2.203 -3.929) 5.014 1.774 ( -2.203 -2.203 3.929) 5.014 1.826 ( -0.382 -0.382 -2.804) 2.856 1.826 ( -0.382 -0.382 2.804) 2.856 1.948 ( -2.468 -2.468 -1.828) 3.941 1.948 ( -2.468 -2.468 1.828) 3.941 2.053 ( 0.634 0.634 -2.729) 2.872 2.053 ( 0.634 0.634 2.729) 2.872 2.106 ( -2.514 -2.514 -0.148) 3.559 2.106 ( -2.514 -2.514 0.148) 3.559 2.152 ( 1.056 1.056 -2.501) 2.914 2.152 ( 1.056 1.056 2.501) 2.914 2.302 ( 3.110 3.110 -3.257) 5.473 2.302 ( 3.110 3.110 3.257) 5.473 2.421 ( 8.700 8.700 -0.040) 12.303 2.421 ( 8.700 8.700 0.040) 12.303 2.611 ( 1.095 1.095 -5.414) 5.631 2.611 ( 1.095 1.095 5.414) 5.631 2.693 ( -4.230 -4.230 -1.603) 6.194 2.693 ( -4.230 -4.230 1.603) 6.194 2.852 ( 1.458 1.458 -0.766) 2.200 2.852 ( 1.458 1.458 0.766) 2.200 2.896 ( 2.820 2.820 -1.443) 4.241 2.896 ( 2.820 2.820 1.443) 4.241 2.964 ( 1.967 1.967 -2.020) 3.438 2.964 ( 1.967 1.967 2.020) 3.438 3.177 ( -2.274 -2.274 -2.369) 3.995 3.177 ( -2.274 -2.274 2.369) 3.995 3.213 ( -0.239 -0.239 -0.934) 0.994 3.213 ( -0.239 -0.239 0.934) 0.994 3.340 ( -3.340 -3.340 -5.386) 7.164 3.340 ( -3.340 -3.340 5.386) 7.164 3.433 ( -2.287 -2.287 -1.343) 3.503 3.433 ( -2.287 -2.287 1.343) 3.503 3.529 ( -2.729 -2.729 -0.665) 3.916 3.529 ( -2.729 -2.729 0.665) 3.916 3.613 ( 0.953 0.953 -2.009) 2.419 3.613 ( 0.953 0.953 2.009) 2.419 3.662 ( 1.388 1.388 -12.923) 13.071 3.662 ( 1.388 1.388 12.923) 13.071 3.746 ( 2.617 2.617 -9.171) 9.889 3.746 ( 2.617 2.617 9.171) 9.889 3.822 ( 2.953 2.953 -5.305) 6.752 3.822 ( 2.953 2.953 5.305) 6.752 3.835 ( 4.490 4.490 -7.992) 10.207 3.835 ( 4.490 4.490 7.992) 10.207 4.073 ( 0.173 0.173 -5.819) 5.824 4.073 ( 0.173 0.173 5.819) 5.824 ======================= Grid point 116 (26/30) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 5.386 -0.459 -0.000) 5.406 0.566 ( 7.013 -0.627 0.000) 7.041 0.605 ( 3.039 1.110 0.000) 3.235 0.622 ( 3.811 0.319 0.000) 3.825 0.758 ( -2.641 -0.284 0.000) 2.656 0.768 ( -2.956 -1.803 -0.000) 3.463 0.801 ( -3.508 1.649 0.000) 3.876 0.829 ( -3.180 -0.560 -0.000) 3.229 0.858 ( 0.770 1.123 0.000) 1.362 0.887 ( -0.737 -0.479 0.000) 0.879 0.889 ( -2.153 -0.145 -0.000) 2.158 0.911 ( 0.718 0.011 0.000) 0.718 0.927 ( 5.502 2.747 0.000) 6.149 0.944 ( 4.364 1.173 -0.000) 4.519 0.956 ( 2.415 -0.879 -0.000) 2.570 0.961 ( 2.856 -1.713 0.000) 3.331 0.990 ( 0.799 1.161 0.000) 1.409 1.012 ( -0.954 0.571 -0.000) 1.112 1.029 ( 0.785 0.064 -0.000) 0.788 1.045 ( -1.960 -0.167 -0.000) 1.967 1.075 ( 1.221 0.415 0.000) 1.290 1.081 ( -0.102 -0.404 0.000) 0.416 1.098 ( 2.425 0.070 -0.000) 2.426 1.116 ( -1.399 0.144 0.000) 1.406 1.121 ( -1.191 -1.880 0.000) 2.226 1.156 ( -1.092 -1.374 -0.000) 1.755 1.193 ( -0.532 0.963 -0.000) 1.100 1.232 ( -1.753 -1.285 0.000) 2.173 1.258 ( 1.236 -0.387 -0.000) 1.295 1.267 ( 4.045 1.735 0.000) 4.402 1.310 ( 0.199 -0.214 0.000) 0.292 1.320 ( 1.861 -0.973 0.000) 2.100 1.330 ( 2.803 2.057 0.000) 3.477 1.367 ( 5.690 1.207 0.000) 5.816 1.405 ( -0.982 0.301 0.000) 1.027 1.418 ( 0.314 -1.692 0.000) 1.720 1.420 ( 1.259 -0.558 -0.000) 1.378 1.434 ( 2.039 0.316 0.000) 2.063 1.436 ( 0.953 0.779 -0.000) 1.231 1.444 ( 1.164 0.494 0.000) 1.264 1.475 ( 2.088 0.996 0.000) 2.313 1.476 ( 0.687 0.114 -0.000) 0.696 1.530 ( 1.219 0.790 -0.000) 1.453 1.561 ( 0.702 -0.584 0.000) 0.914 1.572 ( 0.955 0.302 0.000) 1.002 1.575 ( -2.042 -1.069 -0.000) 2.305 1.680 ( -4.555 1.442 0.000) 4.778 1.690 ( -3.835 0.563 0.000) 3.876 1.727 ( -1.034 0.885 -0.000) 1.361 1.738 ( -1.523 -1.337 0.000) 2.027 1.788 ( -3.771 1.010 -0.000) 3.903 1.789 ( -2.851 2.039 0.000) 3.505 1.933 ( 0.894 -3.765 -0.000) 3.870 1.944 ( 1.725 -3.397 0.000) 3.810 2.039 ( -3.578 -1.920 -0.000) 4.060 2.043 ( -2.966 -1.530 0.000) 3.337 2.064 ( 1.131 1.700 0.000) 2.042 2.070 ( 1.313 1.571 -0.000) 2.047 2.150 ( -1.133 2.686 0.000) 2.915 2.154 ( -1.349 2.752 -0.000) 3.065 2.377 ( 4.633 -1.649 -0.000) 4.918 2.382 ( 3.614 -2.668 0.000) 4.492 2.534 ( -5.647 -4.853 -0.000) 7.446 2.563 ( -4.574 -4.983 0.000) 6.764 2.603 ( 6.236 3.272 0.000) 7.042 2.608 ( 8.064 5.367 -0.000) 9.687 2.673 ( 2.922 2.391 -0.000) 3.776 2.683 ( 0.854 0.193 0.000) 0.876 2.867 ( 1.997 0.581 0.000) 2.079 2.927 ( 1.727 2.677 0.000) 3.185 2.931 ( 4.302 -1.495 -0.000) 4.554 2.967 ( 2.224 0.711 -0.000) 2.335 2.996 ( 1.799 1.604 -0.000) 2.410 3.029 ( 2.478 1.465 0.000) 2.879 3.094 ( -5.071 -1.106 0.000) 5.190 3.100 ( -5.149 -1.060 -0.000) 5.257 3.195 ( 0.088 -0.685 0.000) 0.690 3.198 ( -0.215 -0.724 -0.000) 0.756 3.294 ( -1.820 -1.795 -0.000) 2.556 3.301 ( -1.866 -2.783 0.000) 3.350 3.404 ( -0.113 -3.518 0.000) 3.520 3.421 ( 0.657 -4.185 0.000) 4.236 3.473 ( -2.954 -4.817 -0.000) 5.651 3.481 ( -1.943 -3.933 0.000) 4.387 3.631 ( 1.972 2.704 0.000) 3.346 3.650 ( 1.846 1.442 0.000) 2.342 3.688 ( 0.977 2.166 0.000) 2.377 3.697 ( 1.259 2.255 -0.000) 2.583 3.786 ( 0.965 -0.141 0.000) 0.975 3.815 ( 3.445 -0.013 0.000) 3.445 3.829 ( -0.020 1.693 -0.000) 1.693 3.863 ( 1.138 0.465 0.000) 1.229 3.930 ( 4.321 5.556 -0.000) 7.039 3.945 ( 5.429 4.852 0.000) 7.281 4.054 ( -1.718 2.725 -0.000) 3.222 4.081 ( -0.537 2.006 0.000) 2.076 ======================= Grid point 118 (27/30) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -3.837 -0.164 0.000) 3.840 0.645 ( 3.837 -0.164 0.000) 3.840 0.680 ( -3.162 0.741 -0.000) 3.247 0.680 ( 3.161 0.741 0.000) 3.247 0.711 ( -4.594 -1.112 -0.000) 4.726 0.711 ( 4.594 -1.112 0.000) 4.726 0.750 ( -3.857 -1.118 0.000) 4.015 0.750 ( 3.857 -1.118 -0.000) 4.015 0.862 ( -0.424 -1.115 0.000) 1.193 0.862 ( 0.424 -1.115 0.000) 1.193 0.889 ( -1.073 -1.171 0.000) 1.589 0.889 ( 1.074 -1.171 -0.000) 1.589 0.986 ( -0.771 0.197 -0.000) 0.796 0.986 ( 0.771 0.197 0.000) 0.796 0.991 ( -0.855 0.062 -0.000) 0.858 0.991 ( 0.855 0.062 0.000) 0.858 1.008 ( -1.844 0.742 0.000) 1.988 1.008 ( 1.844 0.743 -0.000) 1.988 1.027 ( -1.791 0.545 0.000) 1.872 1.027 ( 1.791 0.545 0.000) 1.872 1.089 ( -1.320 -1.427 -0.000) 1.943 1.089 ( 1.320 -1.427 0.000) 1.943 1.109 ( -2.105 -1.258 0.000) 2.452 1.109 ( 2.105 -1.258 0.000) 2.452 1.162 ( -4.321 0.093 -0.000) 4.322 1.162 ( 4.321 0.093 -0.000) 4.322 1.167 ( -2.197 0.392 0.000) 2.231 1.167 ( 2.197 0.392 0.000) 2.231 1.284 ( -1.744 -0.484 -0.000) 1.810 1.284 ( 1.744 -0.484 0.000) 1.810 1.326 ( -1.933 1.671 0.000) 2.556 1.326 ( 1.933 1.671 0.000) 2.556 1.380 ( -2.974 -2.394 0.000) 3.818 1.380 ( 2.974 -2.394 -0.000) 3.818 1.437 ( -1.200 -0.165 0.000) 1.211 1.437 ( 1.200 -0.165 -0.000) 1.211 1.446 ( -1.560 0.473 -0.000) 1.630 1.446 ( 1.560 0.473 -0.000) 1.630 1.466 ( -0.803 -1.441 0.000) 1.650 1.466 ( 0.803 -1.441 0.000) 1.650 1.513 ( -3.864 -0.149 -0.000) 3.866 1.513 ( 3.864 -0.149 -0.000) 3.866 1.547 ( -4.423 1.831 0.000) 4.787 1.547 ( 4.423 1.831 0.000) 4.787 1.583 ( -5.933 1.683 -0.000) 6.167 1.583 ( 5.933 1.683 0.000) 6.167 1.587 ( -1.490 -0.436 -0.000) 1.552 1.587 ( 1.490 -0.436 -0.000) 1.552 1.729 ( -1.742 1.503 -0.000) 2.301 1.729 ( 1.742 1.503 -0.000) 2.301 1.738 ( -1.804 1.349 0.000) 2.252 1.738 ( 1.804 1.349 -0.000) 2.252 1.973 ( -2.889 -3.085 0.000) 4.226 1.973 ( 2.889 -3.085 -0.000) 4.226 1.988 ( -2.578 -2.392 -0.000) 3.517 1.988 ( 2.578 -2.392 0.000) 3.517 2.106 ( -2.850 2.758 0.000) 3.966 2.106 ( 2.850 2.758 -0.000) 3.966 2.112 ( -2.462 2.716 -0.000) 3.666 2.112 ( 2.462 2.716 0.000) 3.666 2.445 ( -3.321 -5.883 0.000) 6.756 2.445 ( 3.321 -5.884 0.000) 6.756 2.467 ( -4.543 -5.029 0.000) 6.777 2.467 ( 4.543 -5.029 0.000) 6.777 2.689 ( -0.850 2.530 0.000) 2.669 2.689 ( 0.850 2.530 -0.000) 2.669 2.692 ( -2.043 3.003 -0.000) 3.632 2.692 ( 2.043 3.003 -0.000) 3.632 2.942 ( -4.395 0.903 -0.000) 4.487 2.942 ( 4.395 0.903 0.000) 4.487 2.970 ( -2.726 1.085 0.000) 2.934 2.970 ( 2.726 1.086 -0.000) 2.934 3.029 ( -1.740 -0.489 -0.000) 1.808 3.029 ( 1.740 -0.489 0.001) 1.808 3.033 ( -2.729 -0.392 0.000) 2.757 3.033 ( 2.729 -0.392 -0.000) 2.757 3.237 ( -3.481 -1.239 0.000) 3.695 3.237 ( 3.482 -1.238 0.000) 3.695 3.243 ( -3.766 -2.001 -0.000) 4.264 3.243 ( 3.766 -2.001 -0.000) 4.264 3.424 ( -1.917 -4.784 -0.000) 5.154 3.424 ( 1.917 -4.784 0.000) 5.154 3.447 ( -1.633 -4.661 -0.000) 4.939 3.447 ( 1.633 -4.661 0.000) 4.939 3.679 ( -2.495 2.421 0.001) 3.476 3.679 ( 2.495 2.421 0.000) 3.476 3.684 ( -1.296 2.152 -0.000) 2.512 3.684 ( 1.296 2.152 -0.001) 2.512 3.815 ( -1.722 0.146 -0.000) 1.728 3.815 ( 1.722 0.146 0.000) 1.728 3.863 ( -1.227 -0.558 -0.000) 1.348 3.863 ( 1.227 -0.558 0.000) 1.348 4.004 ( -3.250 4.809 0.000) 5.804 4.004 ( 3.250 4.809 -0.000) 5.804 4.038 ( -3.714 3.857 -0.000) 5.355 4.038 ( 3.714 3.858 -0.000) 5.355 ======================= Grid point 130 (28/30) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 3.145 3.145 -0.444) 4.469 0.578 ( 3.145 3.145 0.444) 4.469 0.635 ( 1.826 1.826 -0.256) 2.594 0.635 ( 1.826 1.826 0.256) 2.594 0.736 ( -1.797 -1.797 -0.561) 2.603 0.736 ( -1.797 -1.797 0.561) 2.603 0.804 ( -2.467 -2.467 -1.688) 3.876 0.804 ( -2.467 -2.467 1.688) 3.876 0.858 ( -1.175 -1.175 -0.161) 1.670 0.858 ( -1.175 -1.175 0.161) 1.670 0.884 ( -2.385 -2.385 -1.598) 3.733 0.884 ( -2.385 -2.385 1.598) 3.733 0.924 ( 0.087 0.087 -3.363) 3.365 0.924 ( 0.087 0.087 3.363) 3.365 0.980 ( 1.420 1.420 -1.035) 2.259 0.980 ( 1.420 1.420 1.035) 2.259 1.016 ( -1.885 -1.885 -4.056) 4.854 1.016 ( -1.885 -1.885 4.056) 4.854 1.029 ( 1.534 1.534 -0.380) 2.202 1.029 ( 1.534 1.534 0.380) 2.202 1.075 ( -0.689 -0.689 -0.414) 1.058 1.075 ( -0.689 -0.689 0.414) 1.058 1.089 ( -1.348 -1.348 -0.131) 1.911 1.089 ( -1.348 -1.348 0.131) 1.911 1.148 ( 2.636 2.636 -1.386) 3.978 1.148 ( 2.636 2.636 1.386) 3.978 1.219 ( -0.111 -0.111 -0.411) 0.440 1.219 ( -0.111 -0.111 0.411) 0.440 1.281 ( 0.476 0.476 -0.003) 0.673 1.281 ( 0.476 0.476 0.004) 0.673 1.298 ( 0.125 0.125 -2.105) 2.112 1.298 ( 0.125 0.125 2.105) 2.112 1.383 ( 0.493 0.493 -0.860) 1.108 1.383 ( 0.493 0.493 0.860) 1.108 1.395 ( 0.726 0.726 -1.421) 1.753 1.395 ( 0.726 0.726 1.421) 1.753 1.434 ( 0.492 0.492 -0.197) 0.723 1.434 ( 0.492 0.492 0.197) 0.723 1.458 ( 0.294 0.294 -1.327) 1.391 1.458 ( 0.294 0.294 1.327) 1.391 1.505 ( 2.775 2.775 -3.397) 5.190 1.505 ( 2.775 2.775 3.397) 5.190 1.530 ( -1.355 -1.355 -1.898) 2.697 1.530 ( -1.355 -1.355 1.898) 2.697 1.564 ( 0.061 0.061 -1.276) 1.278 1.564 ( 0.061 0.061 1.276) 1.278 1.710 ( 0.095 0.095 -1.894) 1.899 1.710 ( 0.095 0.095 1.894) 1.899 1.730 ( 0.512 0.512 -4.234) 4.296 1.730 ( 0.512 0.512 4.234) 4.296 1.796 ( -1.487 -1.487 -1.237) 2.439 1.796 ( -1.487 -1.487 1.237) 2.439 1.894 ( 0.018 0.018 -3.425) 3.425 1.894 ( 0.018 0.018 3.424) 3.425 1.994 ( -2.913 -2.913 -1.954) 4.560 1.994 ( -2.913 -2.913 1.954) 4.560 2.095 ( 1.490 1.490 -2.668) 3.400 2.095 ( 1.490 1.490 2.668) 3.400 2.177 ( -0.680 -0.680 -0.320) 1.013 2.177 ( -0.680 -0.680 0.320) 1.013 2.340 ( -1.275 -1.275 -2.082) 2.754 2.340 ( -1.275 -1.275 2.082) 2.754 2.428 ( -5.693 -5.693 -1.186) 8.138 2.428 ( -5.693 -5.693 1.186) 8.137 2.694 ( 3.942 3.942 -0.117) 5.576 2.694 ( 3.942 3.942 0.117) 5.576 2.750 ( 4.807 4.807 -0.031) 6.798 2.750 ( 4.807 4.807 0.031) 6.798 2.899 ( 1.156 1.156 -1.420) 2.165 2.899 ( 1.156 1.156 1.420) 2.165 2.974 ( 0.842 0.842 -0.398) 1.255 2.974 ( 0.842 0.842 0.398) 1.255 3.038 ( -0.087 -0.087 -3.132) 3.135 3.038 ( -0.087 -0.087 3.132) 3.135 3.058 ( -2.813 -2.813 -1.041) 4.113 3.058 ( -2.813 -2.813 1.041) 4.113 3.181 ( -0.035 -0.035 -1.273) 1.274 3.181 ( -0.035 -0.035 1.273) 1.274 3.257 ( -1.513 -1.513 -0.194) 2.148 3.257 ( -1.513 -1.513 0.194) 2.148 3.354 ( -1.670 -1.670 -1.527) 2.812 3.354 ( -1.670 -1.670 1.527) 2.812 3.402 ( -3.244 -3.244 -1.798) 4.927 3.402 ( -3.244 -3.244 1.798) 4.927 3.682 ( 2.197 2.197 -3.652) 4.795 3.682 ( 2.197 2.197 3.652) 4.795 3.731 ( 1.317 1.317 -5.736) 6.031 3.731 ( 1.317 1.317 5.736) 6.031 3.808 ( 0.543 0.543 -11.323) 11.349 3.808 ( 0.543 0.543 11.323) 11.349 3.852 ( -0.254 -0.254 -7.336) 7.344 3.852 ( -0.254 -0.254 7.336) 7.344 4.036 ( 4.389 4.389 -2.700) 6.768 4.036 ( 4.388 4.388 2.699) 6.768 4.108 ( 1.110 1.110 -6.312) 6.504 4.108 ( 1.110 1.110 6.312) 6.504 ======================= Grid point 132 (29/30) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -3.377 0.446 -0.000) 3.407 0.650 ( 3.377 0.446 -0.000) 3.407 0.676 ( -1.625 -1.165 0.000) 2.000 0.676 ( 1.625 -1.165 0.000) 2.000 0.707 ( -5.373 0.583 0.000) 5.404 0.707 ( 5.373 0.583 0.000) 5.404 0.725 ( -2.721 -0.889 0.000) 2.863 0.725 ( 2.721 -0.889 0.000) 2.863 0.843 ( -0.523 -0.835 0.000) 0.985 0.843 ( 0.523 -0.835 0.000) 0.985 0.853 ( -1.061 -1.914 0.000) 2.188 0.853 ( 1.061 -1.914 -0.000) 2.188 0.960 ( -2.871 -2.616 0.003) 3.884 0.960 ( 2.871 -2.616 -0.013) 3.884 0.960 ( -2.494 -2.726 0.002) 3.695 0.960 ( 2.494 -2.726 0.008) 3.695 1.016 ( -1.868 -0.581 -0.000) 1.956 1.016 ( 1.868 -0.581 -0.000) 1.956 1.022 ( -2.498 -1.279 0.000) 2.806 1.022 ( 2.498 -1.279 0.000) 2.806 1.071 ( -0.828 0.464 -0.000) 0.949 1.071 ( 0.828 0.464 0.000) 0.949 1.081 ( -0.943 -0.428 0.000) 1.036 1.081 ( 0.943 -0.428 -0.000) 1.036 1.193 ( -1.817 2.344 -0.000) 2.965 1.193 ( 1.817 2.344 -0.000) 2.965 1.203 ( -2.268 2.530 -0.000) 3.398 1.203 ( 2.268 2.530 0.000) 3.398 1.273 ( -0.942 -0.907 0.000) 1.308 1.273 ( 0.942 -0.907 -0.000) 1.308 1.312 ( -1.025 -3.223 0.000) 3.382 1.312 ( 1.025 -3.223 -0.000) 3.382 1.382 ( -1.019 2.577 0.000) 2.772 1.382 ( 1.019 2.578 -0.000) 2.772 1.421 ( -1.858 -0.999 0.000) 2.110 1.421 ( 1.858 -0.999 0.000) 2.110 1.438 ( -0.886 0.266 -0.000) 0.925 1.438 ( 0.886 0.266 -0.000) 0.925 1.465 ( -3.426 -0.385 0.000) 3.447 1.465 ( 3.426 -0.385 0.000) 3.447 1.490 ( -2.082 -0.832 -0.000) 2.242 1.490 ( 2.082 -0.832 -0.000) 2.242 1.534 ( -0.967 -2.663 0.000) 2.833 1.534 ( 0.967 -2.663 0.000) 2.833 1.635 ( -6.069 4.627 0.000) 7.632 1.635 ( 6.069 4.627 0.000) 7.632 1.647 ( -5.844 3.855 -0.000) 7.001 1.647 ( 5.844 3.855 -0.000) 7.001 1.758 ( -0.892 0.787 -0.001) 1.190 1.758 ( 0.892 0.787 -0.001) 1.190 1.759 ( -2.427 0.491 0.001) 2.477 1.759 ( 2.427 0.491 -0.000) 2.477 1.926 ( -3.139 -1.557 -0.000) 3.504 1.926 ( 3.139 -1.557 -0.000) 3.504 1.939 ( -3.015 -2.361 0.000) 3.830 1.939 ( 3.015 -2.361 0.000) 3.830 2.134 ( -2.603 -0.287 -0.001) 2.619 2.134 ( 2.604 -0.287 -0.001) 2.619 2.137 ( -2.637 -0.605 0.001) 2.706 2.137 ( 2.637 -0.605 0.001) 2.706 2.339 ( -2.209 -3.511 0.000) 4.148 2.339 ( 2.209 -3.511 0.000) 4.149 2.358 ( -2.310 -4.765 -0.000) 5.295 2.359 ( 2.310 -4.765 -0.000) 5.295 2.763 ( -2.646 5.022 0.000) 5.676 2.763 ( 2.646 5.022 0.000) 5.676 2.773 ( -2.844 4.867 0.000) 5.637 2.773 ( 2.845 4.867 -0.000) 5.637 2.960 ( -4.907 0.349 -0.000) 4.919 2.960 ( 4.907 0.349 -0.000) 4.919 2.971 ( -2.193 -1.059 -0.000) 2.435 2.971 ( 2.192 -1.059 0.000) 2.435 3.009 ( -0.855 -1.719 0.000) 1.920 3.009 ( 0.855 -1.719 0.001) 1.920 3.012 ( -0.871 -1.901 -0.001) 2.091 3.012 ( 0.871 -1.901 0.000) 2.091 3.212 ( -2.555 -0.128 0.000) 2.558 3.212 ( 2.555 -0.128 0.001) 2.559 3.222 ( -2.855 -0.168 -0.000) 2.860 3.222 ( 2.855 -0.168 -0.000) 2.860 3.350 ( -1.314 -2.883 0.000) 3.168 3.350 ( 1.314 -2.883 -0.000) 3.168 3.356 ( -1.586 -3.911 -0.000) 4.221 3.356 ( 1.586 -3.911 0.001) 4.221 3.723 ( -1.522 1.881 -0.004) 2.420 3.723 ( 1.522 1.881 0.007) 2.420 3.724 ( -2.095 2.032 -0.007) 2.919 3.724 ( 2.096 2.032 0.004) 2.919 3.823 ( -1.979 0.307 -0.001) 2.002 3.823 ( 1.979 0.307 -0.001) 2.002 3.842 ( -1.331 -1.269 0.000) 1.839 3.842 ( 1.331 -1.269 0.002) 1.839 4.096 ( -1.860 3.548 0.003) 4.006 4.096 ( 1.861 3.548 -0.001) 4.006 4.105 ( -1.995 2.570 -0.002) 3.253 4.105 ( 1.995 2.570 -0.000) 3.254 ======================= Grid point 152 (30/30) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 0.000 0.000 -1.428) 1.428 0.655 ( 0.000 0.000 -1.428) 1.428 0.655 ( 0.000 0.000 1.428) 1.428 0.655 ( 0.000 0.000 1.428) 1.428 0.719 ( 0.000 0.000 -2.025) 2.025 0.719 ( 0.000 0.000 -2.025) 2.025 0.719 ( 0.000 0.000 2.025) 2.025 0.719 ( 0.000 0.000 2.025) 2.025 0.832 ( 0.000 0.000 -2.043) 2.043 0.832 ( -0.000 -0.000 -2.043) 2.043 0.832 ( 0.000 0.000 2.043) 2.043 0.832 ( 0.000 0.000 2.043) 2.043 0.924 ( -0.000 -0.000 -5.075) 5.075 0.924 ( 0.000 0.000 -5.075) 5.075 0.924 ( 0.000 0.000 5.075) 5.075 0.924 ( 0.000 0.000 5.075) 5.075 1.004 ( -0.000 -0.000 -2.432) 2.432 1.004 ( 0.000 0.000 -2.432) 2.432 1.004 ( 0.000 0.000 2.432) 2.432 1.004 ( 0.000 0.000 2.432) 2.432 1.082 ( 0.000 0.000 -1.420) 1.420 1.082 ( 0.000 0.000 -1.420) 1.420 1.082 ( 0.000 0.000 1.420) 1.420 1.082 ( 0.000 0.000 1.420) 1.420 1.236 ( 0.000 0.000 -1.372) 1.372 1.236 ( 0.001 0.001 -1.372) 1.372 1.236 ( -0.000 -0.000 1.372) 1.372 1.236 ( 0.000 0.000 1.372) 1.372 1.257 ( -0.000 -0.000 -1.124) 1.124 1.257 ( 0.000 0.000 -1.124) 1.124 1.257 ( 0.000 0.000 1.124) 1.124 1.257 ( 0.000 0.000 1.124) 1.124 1.419 ( 0.000 0.000 -0.793) 0.793 1.419 ( 0.000 0.000 -0.793) 0.793 1.419 ( 0.000 0.000 0.793) 0.793 1.419 ( 0.000 0.000 0.793) 0.793 1.448 ( -0.000 -0.000 -3.246) 3.246 1.448 ( 0.000 0.000 -3.246) 3.246 1.448 ( 0.000 0.000 3.246) 3.246 1.448 ( 0.000 0.000 3.246) 3.246 1.489 ( 0.000 0.000 -0.570) 0.570 1.489 ( -0.000 -0.000 -0.570) 0.570 1.489 ( 0.000 0.000 0.570) 0.570 1.489 ( 0.000 0.000 0.570) 0.570 1.703 ( 0.000 0.000 -2.397) 2.397 1.703 ( 0.000 0.000 -2.397) 2.397 1.703 ( 0.000 0.000 2.397) 2.397 1.703 ( 0.000 0.000 2.397) 2.397 1.753 ( -0.000 -0.000 -4.915) 4.915 1.753 ( 0.000 0.000 -4.915) 4.915 1.753 ( -0.000 -0.000 4.915) 4.915 1.753 ( -0.000 -0.000 4.915) 4.915 1.913 ( -0.000 -0.000 -4.027) 4.027 1.913 ( -0.000 -0.000 -4.027) 4.027 1.913 ( 0.000 0.000 4.027) 4.027 1.913 ( 0.000 0.000 4.027) 4.027 2.117 ( 0.000 0.000 -1.767) 1.767 2.117 ( 0.000 0.000 -1.767) 1.767 2.117 ( 0.000 0.000 1.767) 1.767 2.117 ( 0.000 0.000 1.768) 1.768 2.312 ( 0.000 0.000 -1.544) 1.544 2.312 ( 0.000 0.000 -1.544) 1.544 2.312 ( 0.000 0.000 1.544) 1.544 2.312 ( 0.000 0.000 1.544) 1.544 2.844 ( -0.000 -0.000 -0.118) 0.118 2.844 ( 0.000 0.000 -0.118) 0.118 2.844 ( 0.000 0.000 0.118) 0.118 2.844 ( 0.000 0.000 0.118) 0.118 2.942 ( -0.000 -0.000 -3.154) 3.154 2.942 ( 0.000 0.000 -3.154) 3.154 2.942 ( 0.000 0.000 3.154) 3.154 2.942 ( 0.000 0.000 3.155) 3.155 2.986 ( 0.000 0.000 -0.144) 0.144 2.986 ( 0.000 0.000 -0.144) 0.144 2.986 ( -0.000 -0.000 0.144) 0.144 2.986 ( 0.000 0.000 0.144) 0.144 3.224 ( 0.000 0.000 -1.136) 1.136 3.224 ( 0.000 0.000 -1.136) 1.136 3.224 ( 0.000 0.000 1.136) 1.136 3.224 ( 0.000 0.000 1.136) 1.136 3.314 ( 0.000 0.000 -1.853) 1.853 3.314 ( 0.000 0.000 -1.852) 1.852 3.314 ( 0.000 0.000 1.852) 1.852 3.314 ( 0.000 0.000 1.852) 1.852 3.748 ( 0.000 0.000 -2.981) 2.981 3.748 ( 0.000 0.000 -2.981) 2.981 3.748 ( 0.000 0.000 2.981) 2.981 3.748 ( 0.000 0.000 2.981) 2.981 3.824 ( -0.000 -0.000 -12.803) 12.803 3.824 ( 0.000 0.000 -12.803) 12.803 3.824 ( 0.000 0.000 12.803) 12.803 3.824 ( -0.000 -0.000 12.803) 12.803 4.131 ( 0.000 0.000 -9.238) 9.238 4.131 ( 0.000 0.000 -9.238) 9.238 4.131 ( 0.000 0.000 9.238) 9.238 4.131 ( 0.000 0.000 9.238) 9.238 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 18.340 18.340 8.778 -0.000 -0.000 0.000 3/13824 20.0 4.759 4.759 2.308 -0.000 -0.000 0.000 3/13824 30.0 2.535 2.535 1.263 -0.000 -0.000 0.000 3/13824 40.0 1.709 1.709 0.873 -0.000 -0.000 0.000 3/13824 50.0 1.291 1.291 0.675 -0.000 -0.000 0.000 3/13824 60.0 1.040 1.040 0.555 -0.000 -0.000 0.000 3/13824 70.0 0.872 0.872 0.473 -0.000 -0.000 0.000 3/13824 80.0 0.753 0.753 0.414 -0.000 -0.000 0.000 3/13824 90.0 0.663 0.663 0.368 -0.000 -0.000 0.000 3/13824 100.0 0.592 0.592 0.332 -0.000 -0.000 0.000 3/13824 110.0 0.536 0.536 0.302 -0.000 -0.000 0.000 3/13824 120.0 0.489 0.489 0.277 -0.000 -0.000 0.000 3/13824 130.0 0.450 0.450 0.256 -0.000 -0.000 0.000 3/13824 140.0 0.417 0.417 0.238 -0.000 -0.000 0.000 3/13824 150.0 0.388 0.388 0.223 -0.000 -0.000 0.000 3/13824 160.0 0.364 0.364 0.209 -0.000 -0.000 0.000 3/13824 170.0 0.342 0.342 0.197 -0.000 -0.000 0.000 3/13824 180.0 0.323 0.323 0.186 -0.000 -0.000 0.000 3/13824 190.0 0.305 0.305 0.176 -0.000 -0.000 0.000 3/13824 200.0 0.290 0.290 0.168 -0.000 -0.000 0.000 3/13824 210.0 0.276 0.276 0.160 -0.000 -0.000 0.000 3/13824 220.0 0.263 0.263 0.153 -0.000 -0.000 0.000 3/13824 230.0 0.252 0.252 0.146 -0.000 -0.000 0.000 3/13824 240.0 0.241 0.241 0.140 -0.000 -0.000 0.000 3/13824 250.0 0.231 0.231 0.134 -0.000 -0.000 0.000 3/13824 260.0 0.222 0.222 0.129 -0.000 -0.000 0.000 3/13824 270.0 0.214 0.214 0.125 -0.000 -0.000 0.000 3/13824 280.0 0.206 0.206 0.120 -0.000 -0.000 0.000 3/13824 290.0 0.199 0.199 0.116 -0.000 -0.000 0.000 3/13824 300.0 0.192 0.192 0.112 -0.000 -0.000 0.000 3/13824 310.0 0.186 0.186 0.109 -0.000 -0.000 0.000 3/13824 320.0 0.180 0.180 0.105 -0.000 -0.000 0.000 3/13824 330.0 0.175 0.175 0.102 -0.000 -0.000 0.000 3/13824 340.0 0.170 0.170 0.099 -0.000 -0.000 0.000 3/13824 350.0 0.165 0.165 0.096 -0.000 -0.000 0.000 3/13824 360.0 0.160 0.160 0.094 -0.000 -0.000 0.000 3/13824 370.0 0.156 0.156 0.091 -0.000 -0.000 0.000 3/13824 380.0 0.152 0.152 0.089 -0.000 -0.000 0.000 3/13824 390.0 0.148 0.148 0.086 -0.000 -0.000 0.000 3/13824 400.0 0.144 0.144 0.084 -0.000 -0.000 0.000 3/13824 410.0 0.141 0.141 0.082 -0.000 -0.000 0.000 3/13824 420.0 0.137 0.137 0.080 -0.000 -0.000 0.000 3/13824 430.0 0.134 0.134 0.078 -0.000 -0.000 0.000 3/13824 440.0 0.131 0.131 0.077 -0.000 -0.000 0.000 3/13824 450.0 0.128 0.128 0.075 -0.000 -0.000 0.000 3/13824 460.0 0.125 0.125 0.073 -0.000 -0.000 0.000 3/13824 470.0 0.123 0.123 0.072 -0.000 -0.000 0.000 3/13824 480.0 0.120 0.120 0.070 -0.000 -0.000 0.000 3/13824 490.0 0.118 0.118 0.069 -0.000 -0.000 0.000 3/13824 500.0 0.115 0.115 0.068 -0.000 -0.000 0.000 3/13824 510.0 0.113 0.113 0.066 -0.000 -0.000 0.000 3/13824 520.0 0.111 0.111 0.065 -0.000 -0.000 0.000 3/13824 530.0 0.109 0.109 0.064 -0.000 -0.000 0.000 3/13824 540.0 0.107 0.107 0.063 -0.000 -0.000 0.000 3/13824 550.0 0.105 0.105 0.061 -0.000 -0.000 0.000 3/13824 560.0 0.103 0.103 0.060 -0.000 -0.000 0.000 3/13824 570.0 0.101 0.101 0.059 -0.000 -0.000 0.000 3/13824 580.0 0.099 0.099 0.058 -0.000 -0.000 0.000 3/13824 590.0 0.098 0.098 0.057 -0.000 -0.000 0.000 3/13824 600.0 0.096 0.096 0.056 -0.000 -0.000 0.000 3/13824 610.0 0.094 0.094 0.055 -0.000 -0.000 0.000 3/13824 620.0 0.093 0.093 0.054 -0.000 -0.000 0.000 3/13824 630.0 0.091 0.091 0.054 -0.000 -0.000 0.000 3/13824 640.0 0.090 0.090 0.053 -0.000 -0.000 0.000 3/13824 650.0 0.089 0.089 0.052 -0.000 -0.000 0.000 3/13824 660.0 0.087 0.087 0.051 -0.000 -0.000 0.000 3/13824 670.0 0.086 0.086 0.050 -0.000 -0.000 0.000 3/13824 680.0 0.085 0.085 0.050 -0.000 -0.000 0.000 3/13824 690.0 0.084 0.084 0.049 -0.000 -0.000 0.000 3/13824 700.0 0.082 0.082 0.048 -0.000 -0.000 0.000 3/13824 710.0 0.081 0.081 0.048 -0.000 -0.000 0.000 3/13824 720.0 0.080 0.080 0.047 -0.000 -0.000 0.000 3/13824 730.0 0.079 0.079 0.046 -0.000 -0.000 0.000 3/13824 740.0 0.078 0.078 0.046 -0.000 -0.000 0.000 3/13824 750.0 0.077 0.077 0.045 -0.000 -0.000 0.000 3/13824 760.0 0.076 0.076 0.044 -0.000 -0.000 0.000 3/13824 770.0 0.075 0.075 0.044 -0.000 -0.000 0.000 3/13824 780.0 0.074 0.074 0.043 -0.000 -0.000 0.000 3/13824 790.0 0.073 0.073 0.043 -0.000 -0.000 0.000 3/13824 800.0 0.072 0.072 0.042 -0.000 -0.000 0.000 3/13824 810.0 0.071 0.071 0.042 -0.000 -0.000 0.000 3/13824 820.0 0.070 0.070 0.041 -0.000 -0.000 0.000 3/13824 830.0 0.069 0.069 0.041 -0.000 -0.000 0.000 3/13824 840.0 0.069 0.069 0.040 -0.000 -0.000 0.000 3/13824 850.0 0.068 0.068 0.040 -0.000 -0.000 0.000 3/13824 860.0 0.067 0.067 0.039 -0.000 -0.000 0.000 3/13824 870.0 0.066 0.066 0.039 -0.000 -0.000 0.000 3/13824 880.0 0.065 0.065 0.038 -0.000 -0.000 0.000 3/13824 890.0 0.065 0.065 0.038 -0.000 -0.000 0.000 3/13824 900.0 0.064 0.064 0.038 -0.000 -0.000 0.000 3/13824 910.0 0.063 0.063 0.037 -0.000 -0.000 0.000 3/13824 920.0 0.063 0.063 0.037 -0.000 -0.000 0.000 3/13824 930.0 0.062 0.062 0.036 -0.000 -0.000 0.000 3/13824 940.0 0.061 0.061 0.036 -0.000 -0.000 0.000 3/13824 950.0 0.061 0.061 0.036 -0.000 -0.000 0.000 3/13824 960.0 0.060 0.060 0.035 -0.000 -0.000 0.000 3/13824 970.0 0.059 0.059 0.035 -0.000 -0.000 0.000 3/13824 980.0 0.059 0.059 0.035 -0.000 -0.000 0.000 3/13824 990.0 0.058 0.058 0.034 -0.000 -0.000 0.000 3/13824 1000.0 0.058 0.058 0.034 -0.000 -0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m664.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:45:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|